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 2c3x_1_A DATA FIRST_RESID 10 DATA SEQUENCE TDITIYYKTG WTHPHIHYSL NQGAWTTLPG VPLTKSEYEG YVKVTIEAEE DATA SEQUENCE GSQLRAAFNN GSGQWDNNQG RDYDFSSGVH TLADGRILSG TPK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.706 174.700 0.011 0.000 1.109 10 T CA 0.000 62.107 62.100 0.012 0.000 1.349 10 T CB 0.000 68.872 68.868 0.006 0.000 0.612 11 D N 1.437 121.839 120.400 0.003 0.000 2.357 11 D HA 0.353 4.993 4.640 -0.000 0.000 0.242 11 D C -0.099 176.203 176.300 0.005 0.000 1.153 11 D CA 0.089 54.085 54.000 -0.007 0.000 0.918 11 D CB 0.535 41.327 40.800 -0.014 0.000 1.181 11 D HN 0.411 nan 8.370 nan 0.000 0.435 12 I N 1.117 121.676 120.570 -0.018 0.000 2.291 12 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 12 I C 0.460 176.562 176.117 -0.025 0.000 1.050 12 I CA 0.025 61.330 61.300 0.007 0.000 1.245 12 I CB 0.752 38.725 38.000 -0.044 0.000 1.405 12 I HN -0.069 nan 8.210 nan 0.000 0.478 13 T N 7.530 122.110 114.554 0.043 0.000 2.794 13 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 13 T C -0.185 174.572 174.700 0.095 0.000 0.987 13 T CA -0.283 61.836 62.100 0.031 0.000 0.993 13 T CB 0.958 69.866 68.868 0.066 0.000 0.939 13 T HN 0.263 nan 8.240 nan 0.000 0.449 14 I N 3.190 123.760 120.570 -0.000 0.000 2.466 14 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 14 I C -1.153 174.999 176.117 0.059 0.000 1.026 14 I CA -0.963 60.363 61.300 0.044 0.000 1.078 14 I CB 1.834 39.706 38.000 -0.212 0.000 1.249 14 I HN 0.595 nan 8.210 nan 0.000 0.429 15 Y N 5.325 125.705 120.300 0.135 0.000 2.341 15 Y HA 0.454 5.004 4.550 0.000 0.000 0.337 15 Y C -0.725 175.351 175.900 0.292 0.000 1.014 15 Y CA -0.504 57.706 58.100 0.185 0.000 1.111 15 Y CB 1.646 40.143 38.460 0.061 0.000 1.194 15 Y HN 0.426 nan 8.280 nan 0.000 0.462 16 Y N 4.181 124.644 120.300 0.273 0.000 2.373 16 Y HA 0.360 4.910 4.550 0.000 0.000 0.336 16 Y C -0.922 175.008 175.900 0.050 0.000 0.979 16 Y CA -1.728 56.404 58.100 0.052 0.000 1.080 16 Y CB 1.236 39.599 38.460 -0.161 0.000 1.190 16 Y HN 0.528 nan 8.280 nan 0.000 0.446 17 K N 4.614 124.602 120.400 -0.686 0.000 2.258 17 K HA 0.590 4.910 4.320 -0.000 0.000 0.284 17 K C -1.171 174.787 176.600 -1.070 0.000 1.051 17 K CA 0.028 55.727 56.287 -0.979 0.000 0.923 17 K CB 0.893 32.808 32.500 -0.976 0.000 1.046 17 K HN 0.855 nan 8.250 nan 0.000 0.474 18 T N 1.512 115.631 114.554 -0.726 0.000 2.907 18 T HA 0.335 4.685 4.350 -0.000 0.000 0.344 18 T C 0.235 174.736 174.700 -0.332 0.000 1.675 18 T CA -0.168 61.566 62.100 -0.610 0.000 1.076 18 T CB 1.065 69.610 68.868 -0.539 0.000 1.483 18 T HN 0.615 nan 8.240 nan 0.000 0.487 19 G N 0.784 109.407 108.800 -0.295 0.000 2.887 19 G HA2 0.185 4.145 3.960 -0.000 0.000 0.211 19 G HA3 0.185 4.145 3.960 -0.000 0.000 0.211 19 G C 0.276 175.211 174.900 0.058 0.000 1.152 19 G CA -0.258 44.773 45.100 -0.115 0.000 0.769 19 G HN 0.558 nan 8.290 nan 0.000 0.541 20 W N 2.191 123.473 121.300 -0.029 0.000 2.293 20 W HA 0.169 4.829 4.660 0.000 0.000 0.342 20 W C 1.463 177.948 176.519 -0.057 0.000 1.274 20 W CA 0.414 57.749 57.345 -0.017 0.000 1.290 20 W CB 0.062 29.554 29.460 0.054 0.000 1.176 20 W HN 0.042 nan 8.180 nan 0.000 0.570 21 T N -0.582 114.007 114.554 0.058 0.000 3.031 21 T HA -0.039 4.311 4.350 -0.000 0.000 0.254 21 T C 0.511 175.040 174.700 -0.287 0.000 1.060 21 T CA 0.820 62.812 62.100 -0.181 0.000 1.135 21 T CB 0.011 68.658 68.868 -0.369 0.000 0.896 21 T HN 0.326 nan 8.240 nan 0.000 0.472 22 H N 2.180 121.314 119.070 0.108 0.000 2.351 22 H HA 0.343 4.899 4.556 0.000 0.000 0.232 22 H C -2.804 172.631 175.328 0.178 0.000 1.452 22 H CA -2.948 53.166 56.048 0.109 0.000 1.236 22 H CB -0.339 29.495 29.762 0.120 0.000 1.579 22 H HN 0.326 nan 8.280 nan 0.000 0.535 23 P HA 0.063 nan 4.420 nan 0.000 0.268 23 P C -0.205 177.208 177.300 0.189 0.000 1.205 23 P CA 0.219 63.549 63.100 0.383 0.000 0.771 23 P CB 1.111 33.112 31.700 0.501 0.000 0.858 24 H N 0.715 119.848 119.070 0.105 0.000 2.690 24 H HA 0.550 5.106 4.556 -0.000 0.000 0.368 24 H C -0.401 174.935 175.328 0.013 0.000 1.150 24 H CA -0.772 55.295 56.048 0.033 0.000 1.174 24 H CB 1.755 31.468 29.762 -0.080 0.000 1.684 24 H HN 0.328 nan 8.280 nan 0.000 0.538 25 I N 2.400 123.008 120.570 0.063 0.000 2.354 25 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 25 I C -0.923 175.274 176.117 0.134 0.000 0.989 25 I CA -0.634 60.561 61.300 -0.176 0.000 1.188 25 I CB 0.371 38.163 38.000 -0.347 0.000 1.342 25 I HN 0.709 nan 8.210 nan 0.000 0.457 26 H N 7.628 126.750 119.070 0.086 0.000 2.539 26 H HA 0.543 5.099 4.556 -0.000 0.000 0.332 26 H C -1.786 173.774 175.328 0.387 0.000 1.031 26 H CA -0.407 55.787 56.048 0.243 0.000 1.206 26 H CB 0.908 30.913 29.762 0.406 0.000 1.446 26 H HN 0.495 nan 8.280 nan 0.000 0.496 27 Y N 1.182 121.371 120.300 -0.185 0.000 2.615 27 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 27 Y C -1.175 174.201 175.900 -0.874 0.000 1.089 27 Y CA -1.372 56.459 58.100 -0.447 0.000 1.049 27 Y CB 1.196 39.478 38.460 -0.296 0.000 1.296 27 Y HN 0.547 nan 8.280 nan 0.000 0.470 28 S N 2.600 117.646 115.700 -1.090 0.000 2.669 28 S HA 0.484 4.954 4.470 -0.000 0.000 0.315 28 S C -1.476 172.916 174.600 -0.347 0.000 1.106 28 S CA -0.583 57.016 58.200 -1.001 0.000 1.107 28 S CB 0.285 62.403 63.200 -1.802 0.000 0.990 28 S HN 0.774 nan 8.310 nan 0.000 0.471 29 L N 5.534 126.712 121.223 -0.075 0.000 2.367 29 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 29 L C 0.411 177.244 176.870 -0.062 0.000 1.129 29 L CA 0.699 55.528 54.840 -0.017 0.000 0.839 29 L CB -0.043 42.062 42.059 0.077 0.000 1.133 29 L HN 0.828 nan 8.230 nan 0.000 0.453 30 N N 5.586 124.255 118.700 -0.052 0.000 2.700 30 N HA -0.266 4.474 4.740 -0.000 0.000 0.265 30 N C -0.222 175.258 175.510 -0.050 0.000 0.975 30 N CA 1.132 54.159 53.050 -0.039 0.000 0.800 30 N CB -0.589 37.886 38.487 -0.020 0.000 0.908 30 N HN 0.807 nan 8.380 nan 0.000 0.551 31 Q N -4.677 115.074 119.800 -0.081 0.000 2.481 31 Q HA -0.201 4.139 4.340 -0.000 0.000 0.258 31 Q C 0.802 176.763 176.000 -0.065 0.000 0.961 31 Q CA 1.638 57.399 55.803 -0.069 0.000 1.121 31 Q CB -2.010 26.715 28.738 -0.022 0.000 1.503 31 Q HN 0.689 nan 8.270 nan 0.000 0.544 32 G N 0.062 108.804 108.800 -0.097 0.000 2.583 32 G HA2 0.693 4.653 3.960 -0.000 0.000 0.280 32 G HA3 0.693 4.653 3.960 -0.000 0.000 0.280 32 G C -0.122 174.728 174.900 -0.085 0.000 1.376 32 G CA -0.201 44.861 45.100 -0.063 0.000 1.043 32 G HN 0.497 nan 8.290 nan 0.000 0.538 33 A N -1.270 121.532 122.820 -0.030 0.000 2.609 33 A HA 0.197 4.517 4.320 -0.000 0.000 0.232 33 A C -0.329 177.213 177.584 -0.069 0.000 1.041 33 A CA 0.315 52.359 52.037 0.011 0.000 0.753 33 A CB -0.268 18.742 19.000 0.017 0.000 0.966 33 A HN 0.464 nan 8.150 nan 0.000 0.510 34 W N 1.160 122.412 121.300 -0.079 0.000 2.202 34 W HA 0.389 5.049 4.660 -0.000 0.000 0.332 34 W C 1.239 177.656 176.519 -0.169 0.000 1.263 34 W CA 0.637 57.883 57.345 -0.166 0.000 1.223 34 W CB 0.705 30.100 29.460 -0.108 0.000 1.128 34 W HN 0.884 nan 8.180 nan 0.000 0.573 35 T N -0.931 113.544 114.554 -0.132 0.000 2.855 35 T HA 0.068 4.418 4.350 -0.000 0.000 0.322 35 T C 0.440 175.242 174.700 0.171 0.000 1.088 35 T CA -0.501 61.535 62.100 -0.106 0.000 1.104 35 T CB 0.661 69.336 68.868 -0.321 0.000 0.996 35 T HN 0.518 nan 8.240 nan 0.000 0.549 36 T N 2.036 116.645 114.554 0.092 0.000 2.851 36 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 36 T C 0.306 175.058 174.700 0.087 0.000 0.977 36 T CA -0.941 61.218 62.100 0.098 0.000 1.126 36 T CB -0.455 68.439 68.868 0.043 0.000 0.916 36 T HN 0.527 nan 8.240 nan 0.000 0.529 37 L N 6.352 127.590 121.223 0.024 0.000 2.514 37 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 37 L C -0.657 176.151 176.870 -0.102 0.000 1.223 37 L CA -1.364 53.419 54.840 -0.095 0.000 0.864 37 L CB 0.153 42.128 42.059 -0.139 0.000 1.118 37 L HN 0.668 nan 8.230 nan 0.000 0.494 38 P HA 0.169 nan 4.420 nan 0.000 0.255 38 P C 0.474 177.702 177.300 -0.119 0.000 1.357 38 P CA 0.481 63.396 63.100 -0.309 0.000 0.839 38 P CB 0.435 31.755 31.700 -0.632 0.000 1.356 39 G N -0.631 108.220 108.800 0.084 0.000 2.582 39 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.222 39 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.222 39 G C -1.139 173.915 174.900 0.257 0.000 1.311 39 G CA -0.581 44.649 45.100 0.216 0.000 0.915 39 G HN 0.042 nan 8.290 nan 0.000 0.528 40 V N 3.405 123.437 119.914 0.196 0.000 2.432 40 V HA 0.505 4.625 4.120 -0.000 0.000 0.275 40 V C -1.370 174.727 176.094 0.005 0.000 1.043 40 V CA -0.650 61.728 62.300 0.130 0.000 0.925 40 V CB 1.474 33.401 31.823 0.173 0.000 0.985 40 V HN 0.699 nan 8.190 nan 0.000 0.466 41 P HA 0.187 nan 4.420 nan 0.000 0.276 41 P C -0.943 176.248 177.300 -0.182 0.000 1.230 41 P CA -0.355 62.446 63.100 -0.499 0.000 0.776 41 P CB 0.855 32.264 31.700 -0.485 0.000 0.888 42 L N 3.091 124.248 121.223 -0.110 0.000 2.371 42 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 42 L C 1.170 178.036 176.870 -0.007 0.000 1.124 42 L CA 0.391 55.227 54.840 -0.007 0.000 0.816 42 L CB 0.214 42.337 42.059 0.107 0.000 1.129 42 L HN 0.359 nan 8.230 nan 0.000 0.448 43 T N 2.792 117.335 114.554 -0.018 0.000 2.918 43 T HA 0.178 4.528 4.350 -0.000 0.000 0.283 43 T C 0.407 175.113 174.700 0.009 0.000 1.001 43 T CA -0.627 61.467 62.100 -0.010 0.000 1.041 43 T CB 1.327 70.177 68.868 -0.029 0.000 1.028 43 T HN 0.361 nan 8.240 nan 0.000 0.511 44 K N 1.831 122.245 120.400 0.023 0.000 2.448 44 K HA 0.156 4.476 4.320 -0.000 0.000 0.278 44 K C 0.389 177.004 176.600 0.026 0.000 1.009 44 K CA -0.098 56.212 56.287 0.038 0.000 0.995 44 K CB 0.350 32.871 32.500 0.035 0.000 0.917 44 K HN 0.722 nan 8.250 nan 0.000 0.481 45 S N 1.978 117.716 115.700 0.063 0.000 2.747 45 S HA 0.153 4.623 4.470 -0.000 0.000 0.300 45 S C 0.798 175.408 174.600 0.017 0.000 1.121 45 S CA -0.596 57.643 58.200 0.064 0.000 0.995 45 S CB 1.386 64.706 63.200 0.200 0.000 1.113 45 S HN 0.708 nan 8.310 nan 0.000 0.547 46 E N 0.183 120.313 120.200 -0.117 0.000 2.511 46 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 46 E C -0.980 175.372 176.600 -0.414 0.000 1.066 46 E CA 0.373 56.592 56.400 -0.300 0.000 0.871 46 E CB -0.488 28.961 29.700 -0.418 0.000 0.863 46 E HN 0.662 nan 8.360 nan 0.000 0.520 47 Y N 1.243 121.626 120.300 0.138 0.000 2.326 47 Y HA 0.283 4.834 4.550 0.000 0.000 0.331 47 Y C 0.031 176.064 175.900 0.221 0.000 0.962 47 Y CA -2.130 56.054 58.100 0.139 0.000 1.167 47 Y CB 1.227 39.724 38.460 0.061 0.000 1.148 47 Y HN -0.067 nan 8.280 nan 0.000 0.463 48 E N 2.144 122.526 120.200 0.303 0.000 2.966 48 E HA 0.174 4.524 4.350 -0.000 0.000 0.254 48 E C 1.234 177.950 176.600 0.194 0.000 0.923 48 E CA 1.882 58.398 56.400 0.193 0.000 0.960 48 E CB -0.144 29.634 29.700 0.131 0.000 0.901 48 E HN 0.926 nan 8.360 nan 0.000 0.525 49 G N 3.093 111.931 108.800 0.064 0.000 2.159 49 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 49 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 49 G C -0.516 174.212 174.900 -0.285 0.000 0.977 49 G CA 0.377 45.399 45.100 -0.129 0.000 0.652 49 G HN 0.504 nan 8.290 nan 0.000 0.531 50 Y N -0.622 119.714 120.300 0.060 0.000 2.468 50 Y HA 0.610 5.159 4.550 -0.000 0.000 0.342 50 Y C 0.637 176.600 175.900 0.104 0.000 1.021 50 Y CA -0.544 57.612 58.100 0.093 0.000 1.079 50 Y CB 2.268 40.875 38.460 0.245 0.000 1.226 50 Y HN 0.502 nan 8.280 nan 0.000 0.460 51 V N -0.048 120.018 119.914 0.252 0.000 3.019 51 V HA 0.827 4.947 4.120 -0.000 0.000 0.317 51 V C -1.154 174.973 176.094 0.056 0.000 1.094 51 V CA -1.289 61.105 62.300 0.156 0.000 1.000 51 V CB 1.874 33.798 31.823 0.170 0.000 1.060 51 V HN 0.810 nan 8.190 nan 0.000 0.443 52 K N 1.025 121.355 120.400 -0.116 0.000 2.502 52 K HA 0.900 5.220 4.320 -0.000 0.000 0.257 52 K C -1.888 174.595 176.600 -0.195 0.000 0.938 52 K CA -0.840 55.232 56.287 -0.358 0.000 0.819 52 K CB 2.623 34.575 32.500 -0.913 0.000 1.333 52 K HN 0.689 nan 8.250 nan 0.000 0.434 53 V N 0.769 120.576 119.914 -0.178 0.000 3.078 53 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 53 V C -1.478 174.536 176.094 -0.134 0.000 1.138 53 V CA -0.365 61.862 62.300 -0.122 0.000 1.007 53 V CB 2.739 34.516 31.823 -0.077 0.000 1.045 53 V HN 0.965 nan 8.190 nan 0.000 0.432 54 T N 5.909 120.402 114.554 -0.101 0.000 2.833 54 T HA 0.579 4.929 4.350 -0.000 0.000 0.297 54 T C -0.555 174.087 174.700 -0.096 0.000 1.015 54 T CA 0.021 62.070 62.100 -0.086 0.000 0.963 54 T CB 0.563 69.400 68.868 -0.051 0.000 0.955 54 T HN 0.429 nan 8.240 nan 0.000 0.449 55 I N 3.092 123.574 120.570 -0.148 0.000 2.315 55 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 55 I C 0.773 176.827 176.117 -0.105 0.000 1.006 55 I CA -0.543 60.655 61.300 -0.170 0.000 1.265 55 I CB 1.086 38.845 38.000 -0.401 0.000 1.387 55 I HN 0.492 nan 8.210 nan 0.000 0.475 56 E N 5.079 125.246 120.200 -0.054 0.000 2.376 56 E HA 0.516 4.866 4.350 -0.000 0.000 0.266 56 E C -0.534 176.050 176.600 -0.027 0.000 1.009 56 E CA -0.109 56.275 56.400 -0.028 0.000 0.902 56 E CB 0.811 30.506 29.700 -0.008 0.000 0.972 56 E HN 0.700 nan 8.360 nan 0.000 0.439 57 A N 3.846 126.654 122.820 -0.020 0.000 2.604 57 A HA 0.319 4.639 4.320 -0.000 0.000 0.295 57 A C -0.796 176.786 177.584 -0.004 0.000 1.067 57 A CA -0.805 51.223 52.037 -0.015 0.000 0.683 57 A CB 1.222 20.206 19.000 -0.027 0.000 1.281 57 A HN 0.601 nan 8.150 nan 0.000 0.407 58 E N 0.594 120.793 120.200 -0.000 0.000 2.351 58 E HA 0.197 4.547 4.350 -0.000 0.000 0.255 58 E C -0.165 176.439 176.600 0.007 0.000 1.188 58 E CA -0.590 55.812 56.400 0.003 0.000 0.940 58 E CB 0.712 30.414 29.700 0.004 0.000 1.094 58 E HN 0.691 nan 8.360 nan 0.000 0.474 59 E N -0.201 120.003 120.200 0.008 0.000 2.502 59 E HA -0.057 4.293 4.350 -0.000 0.000 0.261 59 E C 0.278 176.887 176.600 0.014 0.000 0.974 59 E CA 0.805 57.211 56.400 0.011 0.000 0.936 59 E CB 0.168 29.874 29.700 0.010 0.000 0.926 59 E HN 0.750 nan 8.360 nan 0.000 0.459 60 G N 3.125 111.936 108.800 0.020 0.000 2.221 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.265 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.265 60 G C 0.114 175.026 174.900 0.021 0.000 1.041 60 G CA 0.510 45.623 45.100 0.022 0.000 0.807 60 G HN 0.444 nan 8.290 nan 0.000 0.502 61 S N -0.937 114.776 115.700 0.021 0.000 2.617 61 S HA 0.662 5.132 4.470 -0.000 0.000 0.269 61 S C 0.118 174.732 174.600 0.023 0.000 1.292 61 S CA -0.088 58.121 58.200 0.014 0.000 1.010 61 S CB 1.703 64.906 63.200 0.004 0.000 0.944 61 S HN 0.653 nan 8.310 nan 0.000 0.536 62 Q N 1.158 120.965 119.800 0.011 0.000 2.315 62 Q HA 0.627 4.967 4.340 -0.000 0.000 0.273 62 Q C -1.789 174.209 176.000 -0.004 0.000 1.053 62 Q CA -0.737 55.077 55.803 0.019 0.000 0.817 62 Q CB 1.192 29.939 28.738 0.016 0.000 1.326 62 Q HN 0.547 nan 8.270 nan 0.000 0.423 63 L N -0.180 121.050 121.223 0.012 0.000 2.341 63 L HA 0.785 5.125 4.340 -0.000 0.000 0.267 63 L C -0.992 175.901 176.870 0.037 0.000 1.009 63 L CA -0.743 54.082 54.840 -0.024 0.000 0.819 63 L CB 2.023 44.014 42.059 -0.113 0.000 1.323 63 L HN 0.502 nan 8.230 nan 0.000 0.425 64 R N 1.516 121.985 120.500 -0.051 0.000 2.294 64 R HA 0.871 5.211 4.340 -0.000 0.000 0.319 64 R C -0.823 175.505 176.300 0.047 0.000 0.984 64 R CA -0.471 55.644 56.100 0.026 0.000 0.861 64 R CB 1.722 32.013 30.300 -0.014 0.000 1.104 64 R HN 0.964 nan 8.270 nan 0.000 0.451 65 A N 1.773 124.771 122.820 0.296 0.000 2.454 65 A HA 0.877 5.197 4.320 -0.000 0.000 0.302 65 A C -1.262 176.617 177.584 0.491 0.000 1.079 65 A CA -0.658 51.566 52.037 0.313 0.000 0.731 65 A CB 1.936 21.007 19.000 0.119 0.000 1.299 65 A HN 0.721 nan 8.150 nan 0.000 0.413 66 A N 0.565 123.663 122.820 0.464 0.000 2.454 66 A HA 0.874 5.194 4.320 -0.000 0.000 0.302 66 A C -1.207 176.610 177.584 0.390 0.000 1.079 66 A CA -0.457 51.958 52.037 0.629 0.000 0.731 66 A CB 0.806 20.226 19.000 0.701 0.000 1.299 66 A HN 0.739 nan 8.150 nan 0.000 0.413 67 F N 1.136 121.384 119.950 0.495 0.000 2.492 67 F HA 0.591 5.118 4.527 0.000 0.000 0.327 67 F C 0.530 176.487 175.800 0.261 0.000 1.079 67 F CA -0.333 57.808 58.000 0.236 0.000 0.967 67 F CB 2.342 41.234 39.000 -0.180 0.000 1.169 67 F HN 0.834 nan 8.300 nan 0.000 0.472 68 N N -0.903 117.850 118.700 0.088 0.000 2.774 68 N HA 0.224 4.964 4.740 -0.000 0.000 0.264 68 N C -1.212 173.766 175.510 -0.886 0.000 1.415 68 N CA -1.156 51.525 53.050 -0.615 0.000 0.815 68 N CB 0.706 38.252 38.487 -1.568 0.000 1.514 68 N HN 0.578 nan 8.380 nan 0.000 0.523 69 N N -1.567 116.249 118.700 -1.473 0.000 2.322 69 N HA 0.205 4.945 4.740 -0.000 0.000 0.216 69 N C 0.588 175.788 175.510 -0.517 0.000 1.144 69 N CA -0.191 52.120 53.050 -1.233 0.000 0.830 69 N CB -0.054 37.413 38.487 -1.700 0.000 1.034 69 N HN 0.924 nan 8.380 nan 0.000 0.484 70 G N -0.099 108.405 108.800 -0.493 0.000 2.148 70 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 70 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 70 G C 0.441 175.078 174.900 -0.439 0.000 0.981 70 G CA 0.436 45.211 45.100 -0.541 0.000 0.670 70 G HN 0.558 nan 8.290 nan 0.000 0.528 71 S N -1.735 113.692 115.700 -0.455 0.000 2.927 71 S HA 0.478 4.948 4.470 -0.000 0.000 0.246 71 S C 1.627 176.088 174.600 -0.231 0.000 0.907 71 S CA 1.477 59.503 58.200 -0.290 0.000 1.326 71 S CB -0.339 62.736 63.200 -0.207 0.000 1.216 71 S HN 2.335 nan 8.310 nan 0.000 0.652 72 G N 1.516 110.113 108.800 -0.338 0.000 2.213 72 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.226 72 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.226 72 G C -0.083 174.881 174.900 0.107 0.000 0.992 72 G CA 0.219 45.328 45.100 0.015 0.000 0.632 72 G HN 0.635 nan 8.290 nan 0.000 0.511 73 Q N 0.734 120.463 119.800 -0.119 0.000 2.300 73 Q HA 0.490 4.830 4.340 -0.000 0.000 0.262 73 Q C -0.520 175.464 176.000 -0.027 0.000 1.109 73 Q CA -0.209 55.598 55.803 0.008 0.000 0.905 73 Q CB -0.175 28.529 28.738 -0.056 0.000 1.280 73 Q HN 0.403 nan 8.270 nan 0.000 0.426 74 W N 1.884 123.286 121.300 0.170 0.000 2.578 74 W HA 0.345 5.005 4.660 -0.000 0.000 0.346 74 W C -0.287 176.531 176.519 0.498 0.000 1.075 74 W CA -0.755 56.770 57.345 0.300 0.000 1.233 74 W CB 1.193 30.765 29.460 0.186 0.000 1.358 74 W HN 0.460 nan 8.180 nan 0.000 0.574 75 D N 2.169 123.096 120.400 0.878 0.000 2.460 75 D HA 0.125 4.765 4.640 -0.000 0.000 0.232 75 D C -0.128 176.626 176.300 0.756 0.000 1.079 75 D CA -0.343 54.088 54.000 0.719 0.000 0.864 75 D CB 0.050 41.253 40.800 0.671 0.000 1.048 75 D HN 0.418 nan 8.370 nan 0.000 0.523 76 N N 2.538 121.540 118.700 0.504 0.000 2.416 76 N HA 0.115 4.855 4.740 -0.000 0.000 0.267 76 N C -0.237 175.260 175.510 -0.021 0.000 1.294 76 N CA -0.650 52.596 53.050 0.327 0.000 0.891 76 N CB -0.185 38.435 38.487 0.222 0.000 1.238 76 N HN 0.216 nan 8.380 nan 0.000 0.508 77 N N 2.013 120.630 118.700 -0.138 0.000 2.708 77 N HA -0.250 4.490 4.740 -0.000 0.000 0.255 77 N C -0.921 174.503 175.510 -0.144 0.000 1.046 77 N CA 0.966 53.778 53.050 -0.398 0.000 0.715 77 N CB -1.401 36.451 38.487 -1.059 0.000 0.895 77 N HN 0.538 nan 8.380 nan 0.000 0.545 78 Q N -1.691 118.100 119.800 -0.014 0.000 2.434 78 Q HA -0.259 4.081 4.340 -0.000 0.000 0.299 78 Q C 1.198 177.186 176.000 -0.020 0.000 1.286 78 Q CA 1.367 57.171 55.803 0.001 0.000 0.872 78 Q CB -1.738 26.999 28.738 -0.003 0.000 1.193 78 Q HN 1.096 nan 8.270 nan 0.000 0.466 79 G N -0.793 107.994 108.800 -0.022 0.000 2.225 79 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 79 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 79 G C 0.663 175.538 174.900 -0.043 0.000 0.988 79 G CA 0.458 45.536 45.100 -0.037 0.000 0.625 79 G HN 0.437 nan 8.290 nan 0.000 0.527 80 R N 0.716 121.180 120.500 -0.060 0.000 2.276 80 R HA 0.249 4.589 4.340 -0.000 0.000 0.196 80 R C 0.428 176.705 176.300 -0.038 0.000 0.961 80 R CA 0.360 56.430 56.100 -0.051 0.000 1.024 80 R CB -0.021 30.237 30.300 -0.069 0.000 0.940 80 R HN 0.503 nan 8.270 nan 0.000 0.480 81 D N -1.580 118.780 120.400 -0.066 0.000 10.877 81 D HA -0.238 4.402 4.640 -0.000 0.000 0.363 81 D C -0.914 175.309 176.300 -0.129 0.000 3.090 81 D CA 1.039 55.041 54.000 0.004 0.000 2.557 81 D CB -0.388 40.537 40.800 0.208 0.000 1.149 81 D HN -0.003 nan 8.370 nan 0.000 0.960 82 Y N 0.115 120.550 120.300 0.226 0.000 2.342 82 Y HA 0.334 4.884 4.550 -0.000 0.000 0.334 82 Y C 0.779 176.694 175.900 0.026 0.000 1.067 82 Y CA -0.439 57.722 58.100 0.102 0.000 1.128 82 Y CB 1.066 39.680 38.460 0.258 0.000 1.200 82 Y HN 0.018 nan 8.280 nan 0.000 0.464 83 D N 3.324 123.712 120.400 -0.020 0.000 2.193 83 D HA 0.361 5.001 4.640 -0.000 0.000 0.244 83 D C -1.030 175.066 176.300 -0.340 0.000 1.064 83 D CA -0.038 53.923 54.000 -0.065 0.000 0.845 83 D CB 1.284 42.053 40.800 -0.051 0.000 1.148 83 D HN 0.272 nan 8.370 nan 0.000 0.464 84 F N 0.137 120.054 119.950 -0.056 0.000 2.563 84 F HA 0.350 4.878 4.527 0.000 0.000 0.316 84 F C 0.591 176.322 175.800 -0.114 0.000 1.076 84 F CA -0.673 57.208 58.000 -0.198 0.000 0.921 84 F CB 1.965 40.844 39.000 -0.202 0.000 1.209 84 F HN 0.026 nan 8.300 nan 0.000 0.462 85 S N 0.191 115.951 115.700 0.101 0.000 2.664 85 S HA 0.426 4.896 4.470 -0.000 0.000 0.304 85 S C -0.655 174.120 174.600 0.291 0.000 1.099 85 S CA -0.897 57.404 58.200 0.167 0.000 1.003 85 S CB 1.584 64.874 63.200 0.149 0.000 1.092 85 S HN 0.571 nan 8.310 nan 0.000 0.525 86 S N 1.442 117.242 115.700 0.167 0.000 2.643 86 S HA 0.386 4.856 4.470 -0.000 0.000 0.310 86 S C 0.698 175.387 174.600 0.149 0.000 1.253 86 S CA 0.851 59.129 58.200 0.130 0.000 1.047 86 S CB -0.609 62.632 63.200 0.068 0.000 0.767 86 S HN 1.267 nan 8.310 nan 0.000 0.498 87 G N 1.106 109.950 108.800 0.073 0.000 2.408 87 G HA2 0.019 3.979 3.960 -0.000 0.000 0.682 87 G HA3 0.019 3.979 3.960 -0.000 0.000 0.682 87 G C -0.902 173.885 174.900 -0.189 0.000 1.303 87 G CA -0.639 44.426 45.100 -0.058 0.000 0.966 87 G HN 1.029 nan 8.290 nan 0.000 0.560 88 V N 1.014 120.756 119.914 -0.288 0.000 2.607 88 V HA 0.753 4.873 4.120 -0.000 0.000 0.289 88 V C 0.303 176.032 176.094 -0.608 0.000 1.053 88 V CA -0.351 61.797 62.300 -0.252 0.000 0.996 88 V CB 1.270 33.043 31.823 -0.083 0.000 0.995 88 V HN 0.912 nan 8.190 nan 0.000 0.476 89 H N 1.049 120.225 119.070 0.178 0.000 3.046 89 H HA 0.470 5.026 4.556 -0.000 0.000 0.361 89 H C -1.057 174.415 175.328 0.239 0.000 1.235 89 H CA -0.610 55.568 56.048 0.216 0.000 1.146 89 H CB 2.342 32.342 29.762 0.396 0.000 1.859 89 H HN 0.603 nan 8.280 nan 0.000 0.548 90 T N 2.579 117.317 114.554 0.306 0.000 2.807 90 T HA 0.255 4.605 4.350 -0.000 0.000 0.279 90 T C -0.359 174.499 174.700 0.264 0.000 0.993 90 T CA -0.672 61.577 62.100 0.248 0.000 0.970 90 T CB 1.270 70.157 68.868 0.032 0.000 0.950 90 T HN 0.228 nan 8.240 nan 0.000 0.441 91 L N 3.969 125.360 121.223 0.281 0.000 2.276 91 L HA 0.811 5.151 4.340 -0.000 0.000 0.286 91 L C -0.568 176.332 176.870 0.049 0.000 1.024 91 L CA -0.635 54.294 54.840 0.147 0.000 0.826 91 L CB 0.067 42.183 42.059 0.094 0.000 1.211 91 L HN 0.731 nan 8.230 nan 0.000 0.422 92 A N 3.590 126.422 122.820 0.020 0.000 2.335 92 A HA 0.599 4.919 4.320 -0.000 0.000 0.304 92 A C -0.477 177.067 177.584 -0.066 0.000 1.118 92 A CA -0.519 51.488 52.037 -0.050 0.000 0.757 92 A CB 0.436 19.466 19.000 0.052 0.000 1.188 92 A HN 0.781 nan 8.150 nan 0.000 0.460 93 D N 2.051 122.370 120.400 -0.134 0.000 2.740 93 D HA -0.205 4.435 4.640 -0.000 0.000 0.231 93 D C 1.190 177.500 176.300 0.016 0.000 1.194 93 D CA 2.562 56.518 54.000 -0.074 0.000 0.673 93 D CB -1.218 39.539 40.800 -0.072 0.000 0.995 93 D HN 1.971 nan 8.370 nan 0.000 0.411 94 G N -0.367 108.482 108.800 0.081 0.000 2.217 94 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.246 94 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.246 94 G C 0.380 175.401 174.900 0.202 0.000 0.990 94 G CA 0.271 45.493 45.100 0.205 0.000 0.627 94 G HN 0.560 nan 8.290 nan 0.000 0.522 95 R N 0.136 120.695 120.500 0.098 0.000 2.480 95 R HA 0.635 4.975 4.340 -0.000 0.000 0.306 95 R C -0.222 176.111 176.300 0.055 0.000 0.958 95 R CA -0.789 55.357 56.100 0.076 0.000 0.861 95 R CB 0.842 31.170 30.300 0.048 0.000 1.171 95 R HN 0.246 nan 8.270 nan 0.000 0.445 96 I N 5.233 125.828 120.570 0.042 0.000 2.365 96 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 96 I C -0.153 176.006 176.117 0.070 0.000 1.004 96 I CA -0.294 61.031 61.300 0.040 0.000 1.311 96 I CB 0.993 38.935 38.000 -0.095 0.000 1.401 96 I HN 0.351 nan 8.210 nan 0.000 0.491 97 L N 4.540 125.832 121.223 0.115 0.000 2.393 97 L HA 0.477 4.817 4.340 -0.000 0.000 0.260 97 L C -0.159 176.794 176.870 0.139 0.000 1.002 97 L CA -0.638 54.258 54.840 0.093 0.000 0.818 97 L CB 2.506 44.587 42.059 0.037 0.000 1.369 97 L HN 0.609 nan 8.230 nan 0.000 0.412 98 S N 0.224 115.981 115.700 0.094 0.000 2.632 98 S HA 0.802 5.272 4.470 -0.000 0.000 0.267 98 S C 0.316 174.887 174.600 -0.048 0.000 1.276 98 S CA 0.006 58.229 58.200 0.038 0.000 0.998 98 S CB 1.452 64.655 63.200 0.005 0.000 0.953 98 S HN 1.148 nan 8.310 nan 0.000 0.547 99 G N 1.047 109.778 108.800 -0.115 0.000 2.741 99 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.222 99 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.222 99 G C -0.113 174.672 174.900 -0.191 0.000 1.364 99 G CA -0.425 44.590 45.100 -0.140 0.000 0.866 99 G HN 1.524 nan 8.290 nan 0.000 0.555 100 T N -0.604 113.768 114.554 -0.305 0.000 2.816 100 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 100 T C -2.310 172.022 174.700 -0.613 0.000 0.993 100 T CA -0.850 60.899 62.100 -0.585 0.000 0.994 100 T CB 1.423 69.945 68.868 -0.577 0.000 1.025 100 T HN 0.554 nan 8.240 nan 0.000 0.529 101 P HA 0.209 nan 4.420 nan 0.000 0.264 101 P C -0.286 176.619 177.300 -0.659 0.000 1.179 101 P CA -0.110 62.450 63.100 -0.899 0.000 0.763 101 P CB 0.352 31.132 31.700 -1.534 0.000 0.806 102 K N 0.000 120.168 120.400 -0.387 0.000 2.780 102 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 102 K CA 0.000 56.142 56.287 -0.241 0.000 0.838 102 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543