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 1h5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDQVEQSPSA LSLHEGTDSA LRcNFTTTMR SVQWFRQNSR GSLISLFYLA DATA SEQUENCE SGTKENGRLK SAFDSKERRY STLHIRDAQL EDSGTYFcAA EASSGAWQLI DATA SEQUENCE FGSGTQLTVM P 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.118 45.100 0.029 0.000 0.502 2 D N 0.673 121.099 120.400 0.043 0.000 2.198 2 D HA 0.250 4.889 4.640 -0.001 0.000 0.245 2 D C 0.732 177.070 176.300 0.064 0.000 1.079 2 D CA -0.188 53.846 54.000 0.057 0.000 0.854 2 D CB 2.894 43.729 40.800 0.058 0.000 1.148 2 D HN 0.392 nan 8.370 nan 0.000 0.456 3 Q N 0.829 120.674 119.800 0.074 0.000 2.378 3 Q HA 0.154 4.493 4.340 -0.001 0.000 0.229 3 Q C -0.541 175.544 176.000 0.142 0.000 0.882 3 Q CA 0.316 56.168 55.803 0.082 0.000 0.936 3 Q CB 1.046 29.813 28.738 0.048 0.000 1.092 3 Q HN 0.216 nan 8.270 nan 0.000 0.535 4 V N 1.680 121.682 119.914 0.146 0.000 2.447 4 V HA 0.297 4.416 4.120 -0.001 0.000 0.292 4 V C -1.224 174.952 176.094 0.137 0.000 1.021 4 V CA -0.671 61.760 62.300 0.219 0.000 0.850 4 V CB 1.676 33.617 31.823 0.197 0.000 1.005 4 V HN 0.079 nan 8.190 nan 0.000 0.426 5 E N 3.471 123.729 120.200 0.095 0.000 2.145 5 E HA 0.468 4.817 4.350 -0.001 0.000 0.270 5 E C -0.641 175.975 176.600 0.028 0.000 0.906 5 E CA -0.250 56.181 56.400 0.053 0.000 0.761 5 E CB 1.615 31.334 29.700 0.032 0.000 1.116 5 E HN 0.685 nan 8.360 nan 0.000 0.408 6 Q N 2.494 122.322 119.800 0.047 0.000 2.245 6 Q HA 0.661 5.000 4.340 -0.001 0.000 0.256 6 Q C -1.298 174.731 176.000 0.048 0.000 0.942 6 Q CA -0.588 55.248 55.803 0.055 0.000 0.896 6 Q CB 1.222 30.006 28.738 0.078 0.000 1.272 6 Q HN 0.679 nan 8.270 nan 0.000 0.442 7 S N 2.819 118.554 115.700 0.059 0.000 2.537 7 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 7 S C -2.882 171.735 174.600 0.029 0.000 1.142 7 S CA -1.238 56.980 58.200 0.030 0.000 0.870 7 S CB 1.958 65.161 63.200 0.004 0.000 1.112 7 S HN 0.482 nan 8.310 nan 0.000 0.466 8 P HA 0.399 nan 4.420 nan 0.000 0.279 8 P C 0.273 177.577 177.300 0.006 0.000 1.282 8 P CA -0.524 62.575 63.100 -0.002 0.000 0.788 8 P CB 0.744 32.436 31.700 -0.015 0.000 1.139 9 S N -1.030 114.671 115.700 0.002 0.000 2.425 9 S HA 0.247 4.716 4.470 -0.001 0.000 0.225 9 S C 0.896 175.493 174.600 -0.006 0.000 1.024 9 S CA 0.747 58.947 58.200 0.000 0.000 0.951 9 S CB -0.194 63.008 63.200 0.003 0.000 0.796 9 S HN 0.779 nan 8.310 nan 0.000 0.498 10 A N 0.949 123.765 122.820 -0.007 0.000 2.549 10 A HA 0.785 5.104 4.320 -0.001 0.000 0.297 10 A C -1.372 176.203 177.584 -0.017 0.000 1.061 10 A CA -0.890 51.142 52.037 -0.008 0.000 0.690 10 A CB 1.169 20.166 19.000 -0.006 0.000 1.287 10 A HN 0.451 nan 8.150 nan 0.000 0.402 11 L N -1.390 119.820 121.223 -0.021 0.000 2.556 11 L HA 0.900 5.239 4.340 -0.001 0.000 0.257 11 L C -1.083 175.762 176.870 -0.043 0.000 0.955 11 L CA -0.508 54.311 54.840 -0.035 0.000 0.850 11 L CB 2.095 44.127 42.059 -0.045 0.000 1.398 11 L HN 0.433 nan 8.230 nan 0.000 0.412 12 S N 3.183 118.846 115.700 -0.061 0.000 2.519 12 S HA 0.827 5.296 4.470 -0.001 0.000 0.309 12 S C -0.580 173.942 174.600 -0.130 0.000 1.100 12 S CA -0.571 57.575 58.200 -0.091 0.000 1.059 12 S CB 1.422 64.561 63.200 -0.103 0.000 1.008 12 S HN 0.535 nan 8.310 nan 0.000 0.478 13 L N 2.838 123.981 121.223 -0.133 0.000 2.354 13 L HA 0.563 4.902 4.340 -0.001 0.000 0.264 13 L C -0.337 176.434 176.870 -0.165 0.000 1.008 13 L CA -1.063 53.701 54.840 -0.126 0.000 0.819 13 L CB 1.391 43.418 42.059 -0.053 0.000 1.339 13 L HN 0.558 nan 8.230 nan 0.000 0.420 14 H N 1.166 120.235 119.070 -0.002 0.000 2.525 14 H HA 0.135 4.690 4.556 -0.001 0.000 0.339 14 H C -0.407 174.922 175.328 0.002 0.000 1.109 14 H CA -0.358 55.691 56.048 0.001 0.000 1.352 14 H CB 1.652 31.414 29.762 -0.000 0.000 1.461 14 H HN 0.567 nan 8.280 nan 0.000 0.533 15 E N 0.729 121.009 120.200 0.135 0.000 2.502 15 E HA -0.005 4.344 4.350 -0.001 0.000 0.261 15 E C 0.720 177.361 176.600 0.067 0.000 0.974 15 E CA 1.027 57.473 56.400 0.077 0.000 0.936 15 E CB 0.187 29.925 29.700 0.064 0.000 0.926 15 E HN 0.932 nan 8.360 nan 0.000 0.459 16 G N 3.016 111.843 108.800 0.045 0.000 2.217 16 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.246 16 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.246 16 G C 0.396 175.313 174.900 0.028 0.000 0.990 16 G CA 0.485 45.604 45.100 0.032 0.000 0.627 16 G HN 0.837 nan 8.290 nan 0.000 0.522 17 T N -0.598 113.979 114.554 0.039 0.000 2.847 17 T HA 0.607 4.956 4.350 -0.001 0.000 0.279 17 T C -0.634 174.073 174.700 0.011 0.000 0.984 17 T CA -0.053 62.065 62.100 0.030 0.000 0.988 17 T CB 2.192 71.090 68.868 0.050 0.000 1.040 17 T HN 0.116 nan 8.240 nan 0.000 0.528 18 D N 0.313 120.715 120.400 0.003 0.000 2.342 18 D HA 0.697 5.336 4.640 -0.001 0.000 0.243 18 D C -0.581 175.715 176.300 -0.008 0.000 1.019 18 D CA -0.405 53.592 54.000 -0.006 0.000 0.864 18 D CB 1.955 42.748 40.800 -0.012 0.000 1.315 18 D HN 0.562 nan 8.370 nan 0.000 0.468 19 S N -0.630 115.062 115.700 -0.014 0.000 2.615 19 S HA 0.801 5.270 4.470 -0.001 0.000 0.269 19 S C -1.825 172.758 174.600 -0.028 0.000 1.161 19 S CA -0.585 57.602 58.200 -0.021 0.000 0.817 19 S CB 1.601 64.771 63.200 -0.050 0.000 1.131 19 S HN 0.564 nan 8.310 nan 0.000 0.467 20 A N 1.918 124.710 122.820 -0.045 0.000 2.414 20 A HA 0.822 5.141 4.320 -0.001 0.000 0.306 20 A C -1.429 176.044 177.584 -0.185 0.000 1.054 20 A CA -0.613 51.339 52.037 -0.141 0.000 0.724 20 A CB 0.922 19.879 19.000 -0.072 0.000 1.267 20 A HN 0.714 nan 8.150 nan 0.000 0.418 21 L N 1.234 122.277 121.223 -0.300 0.000 2.344 21 L HA 0.701 5.040 4.340 -0.001 0.000 0.272 21 L C 0.449 177.279 176.870 -0.066 0.000 1.035 21 L CA -0.697 54.040 54.840 -0.171 0.000 0.807 21 L CB 1.598 43.526 42.059 -0.219 0.000 1.237 21 L HN 0.859 nan 8.230 nan 0.000 0.442 22 R N 0.728 121.312 120.500 0.140 0.000 2.750 22 R HA 0.562 4.901 4.340 -0.001 0.000 0.281 22 R C -1.793 174.657 176.300 0.251 0.000 0.972 22 R CA -0.466 55.752 56.100 0.196 0.000 0.912 22 R CB 2.171 32.503 30.300 0.053 0.000 1.187 22 R HN 0.701 nan 8.270 nan 0.000 0.464 23 c N 4.213 122.901 118.600 0.146 0.000 2.356 23 c HA 0.465 5.034 4.570 -0.001 0.000 0.324 23 c C -0.870 172.927 174.090 -0.487 0.000 1.167 23 c CA -0.736 55.503 56.329 -0.150 0.000 1.420 23 c CB 0.292 42.617 42.510 -0.308 0.000 2.036 23 c HN 0.791 nan 8.230 nan 0.000 0.435 24 N N 4.377 122.877 118.700 -0.335 0.000 2.456 24 N HA 0.533 5.272 4.740 -0.001 0.000 0.288 24 N C -1.334 174.033 175.510 -0.238 0.000 1.059 24 N CA -0.091 52.758 53.050 -0.335 0.000 0.946 24 N CB 0.771 39.191 38.487 -0.113 0.000 1.150 24 N HN 0.639 nan 8.380 nan 0.000 0.479 25 F N 0.509 120.514 119.950 0.093 0.000 2.458 25 F HA 0.209 4.735 4.527 -0.001 0.000 0.336 25 F C 1.939 177.775 175.800 0.059 0.000 1.114 25 F CA -1.017 57.017 58.000 0.057 0.000 0.987 25 F CB 1.846 40.883 39.000 0.061 0.000 1.130 25 F HN 0.460 nan 8.300 nan 0.000 0.458 26 T N -2.016 112.672 114.554 0.223 0.000 3.051 26 T HA 0.022 4.371 4.350 -0.001 0.000 0.269 26 T C 0.562 175.335 174.700 0.122 0.000 1.127 26 T CA 0.807 62.986 62.100 0.132 0.000 1.107 26 T CB -0.226 68.696 68.868 0.089 0.000 0.898 26 T HN 0.551 nan 8.240 nan 0.000 0.517 27 T N 1.075 115.720 114.554 0.151 0.000 2.894 27 T HA 0.406 4.755 4.350 -0.001 0.000 0.309 27 T C -0.737 174.043 174.700 0.134 0.000 1.208 27 T CA -0.719 61.445 62.100 0.107 0.000 1.016 27 T CB 1.922 70.820 68.868 0.050 0.000 1.192 27 T HN 0.066 nan 8.240 nan 0.000 0.491 28 T N 4.171 118.787 114.554 0.104 0.000 2.905 28 T HA 0.183 4.532 4.350 -0.001 0.000 0.299 28 T C 0.084 174.812 174.700 0.047 0.000 1.024 28 T CA 0.172 62.336 62.100 0.106 0.000 1.151 28 T CB -0.104 68.794 68.868 0.049 0.000 0.987 28 T HN 0.242 nan 8.240 nan 0.000 0.535 29 M N 2.405 122.046 119.600 0.068 0.000 2.598 29 M HA 0.420 4.899 4.480 -0.001 0.000 0.317 29 M C 1.079 177.415 176.300 0.061 0.000 1.179 29 M CA -0.975 54.278 55.300 -0.078 0.000 0.936 29 M CB 1.845 34.152 32.600 -0.488 0.000 1.713 29 M HN 0.456 nan 8.290 nan 0.000 0.460 30 R N 1.547 122.037 120.500 -0.016 0.000 2.090 30 R HA 0.037 4.376 4.340 -0.001 0.000 0.228 30 R C 0.168 176.528 176.300 0.101 0.000 1.110 30 R CA 1.221 57.338 56.100 0.028 0.000 0.973 30 R CB 0.279 30.571 30.300 -0.013 0.000 0.869 30 R HN 0.819 nan 8.270 nan 0.000 0.440 31 S N -2.429 113.253 115.700 -0.029 0.000 2.588 31 S HA 0.541 5.010 4.470 -0.001 0.000 0.269 31 S C -1.382 172.900 174.600 -0.531 0.000 1.157 31 S CA -0.650 57.430 58.200 -0.200 0.000 0.824 31 S CB 1.542 64.496 63.200 -0.411 0.000 1.126 31 S HN -0.014 nan 8.310 nan 0.000 0.464 32 V N 0.694 120.177 119.914 -0.718 0.000 2.876 32 V HA 0.794 4.913 4.120 -0.001 0.000 0.312 32 V C -1.408 174.390 176.094 -0.494 0.000 1.085 32 V CA -0.362 61.543 62.300 -0.657 0.000 0.945 32 V CB 1.953 33.325 31.823 -0.752 0.000 1.017 32 V HN 1.136 nan 8.190 nan 0.000 0.428 33 Q N 3.919 123.472 119.800 -0.411 0.000 2.347 33 Q HA 0.501 4.840 4.340 -0.001 0.000 0.271 33 Q C -2.189 173.527 176.000 -0.473 0.000 1.064 33 Q CA -0.562 55.047 55.803 -0.323 0.000 0.800 33 Q CB 2.232 30.830 28.738 -0.233 0.000 1.304 33 Q HN 0.774 nan 8.270 nan 0.000 0.438 34 W N 3.587 124.716 121.300 -0.285 0.000 2.587 34 W HA 0.606 5.265 4.660 -0.002 0.000 0.324 34 W C -1.123 175.269 176.519 -0.212 0.000 1.040 34 W CA -0.323 56.988 57.345 -0.057 0.000 1.222 34 W CB 1.184 30.741 29.460 0.162 0.000 1.381 34 W HN 0.486 nan 8.180 nan 0.000 0.483 35 F N 1.658 121.904 119.950 0.495 0.000 2.603 35 F HA 0.623 5.149 4.527 -0.002 0.000 0.317 35 F C -0.095 175.889 175.800 0.307 0.000 1.066 35 F CA -1.579 56.630 58.000 0.348 0.000 0.941 35 F CB 1.907 41.084 39.000 0.295 0.000 1.291 35 F HN 0.102 nan 8.300 nan 0.000 0.472 36 R N 1.446 122.137 120.500 0.318 0.000 2.561 36 R HA 0.353 4.692 4.340 -0.001 0.000 0.297 36 R C -1.132 175.191 176.300 0.037 0.000 0.969 36 R CA -0.700 55.359 56.100 -0.068 0.000 0.879 36 R CB 1.753 31.887 30.300 -0.277 0.000 1.178 36 R HN 0.852 nan 8.270 nan 0.000 0.445 37 Q N 3.045 122.860 119.800 0.025 0.000 2.297 37 Q HA 0.050 4.389 4.340 -0.001 0.000 0.267 37 Q C -0.285 175.716 176.000 0.001 0.000 1.006 37 Q CA -0.358 55.483 55.803 0.063 0.000 0.896 37 Q CB 0.727 29.546 28.738 0.134 0.000 1.186 37 Q HN 0.663 nan 8.270 nan 0.000 0.392 38 N N 0.597 119.303 118.700 0.011 0.000 2.418 38 N HA 0.014 4.753 4.740 -0.001 0.000 0.283 38 N C 0.565 176.077 175.510 0.003 0.000 1.267 38 N CA 0.167 53.219 53.050 0.002 0.000 0.975 38 N CB 0.192 38.684 38.487 0.008 0.000 1.167 38 N HN 0.536 nan 8.380 nan 0.000 0.581 39 S N -1.248 114.454 115.700 0.003 0.000 2.469 39 S HA -0.078 4.391 4.470 -0.001 0.000 0.238 39 S C 1.231 175.832 174.600 0.001 0.000 0.998 39 S CA 0.531 58.733 58.200 0.004 0.000 0.957 39 S CB -0.387 62.816 63.200 0.004 0.000 0.764 39 S HN 0.601 nan 8.310 nan 0.000 0.514 40 R N 0.237 120.736 120.500 -0.002 0.000 2.362 40 R HA 0.306 4.646 4.340 -0.001 0.000 0.227 40 R C 1.556 177.848 176.300 -0.014 0.000 0.905 40 R CA 0.435 56.531 56.100 -0.007 0.000 1.067 40 R CB 0.180 30.474 30.300 -0.009 0.000 1.078 40 R HN 0.571 nan 8.270 nan 0.000 0.516 41 G N 0.552 109.346 108.800 -0.010 0.000 2.194 41 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.236 41 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.236 41 G C 0.161 175.035 174.900 -0.044 0.000 0.987 41 G CA 0.022 45.110 45.100 -0.021 0.000 0.635 41 G HN 0.282 nan 8.290 nan 0.000 0.520 42 S N 0.448 116.128 115.700 -0.033 0.000 2.576 42 S HA 0.535 5.004 4.470 -0.001 0.000 0.276 42 S C 0.630 175.215 174.600 -0.025 0.000 1.339 42 S CA -0.147 58.028 58.200 -0.042 0.000 1.039 42 S CB 0.952 64.143 63.200 -0.014 0.000 0.902 42 S HN 0.404 nan 8.310 nan 0.000 0.516 43 L N 3.892 125.077 121.223 -0.063 0.000 2.270 43 L HA 0.326 4.666 4.340 -0.001 0.000 0.286 43 L C -0.547 176.446 176.870 0.205 0.000 1.059 43 L CA -0.537 54.294 54.840 -0.016 0.000 0.839 43 L CB 0.071 41.902 42.059 -0.381 0.000 1.221 43 L HN 0.431 nan 8.230 nan 0.000 0.431 44 I N 2.019 122.731 120.570 0.237 0.000 2.396 44 I HA 0.051 4.220 4.170 -0.001 0.000 0.289 44 I C 0.974 177.281 176.117 0.316 0.000 1.056 44 I CA 0.274 61.711 61.300 0.228 0.000 1.365 44 I CB 1.282 39.347 38.000 0.107 0.000 1.407 44 I HN 0.478 nan 8.210 nan 0.000 0.509 45 S N 5.788 121.649 115.700 0.267 0.000 2.516 45 S HA 0.239 4.708 4.470 -0.001 0.000 0.282 45 S C 1.181 175.742 174.600 -0.065 0.000 1.286 45 S CA -0.268 57.937 58.200 0.009 0.000 1.066 45 S CB 0.389 63.566 63.200 -0.038 0.000 0.884 45 S HN 0.499 nan 8.310 nan 0.000 0.491 46 L N 4.180 125.334 121.223 -0.114 0.000 2.269 46 L HA 0.419 4.758 4.340 -0.001 0.000 0.200 46 L C -0.347 176.128 176.870 -0.658 0.000 1.069 46 L CA 0.386 55.044 54.840 -0.304 0.000 0.804 46 L CB 0.083 42.091 42.059 -0.085 0.000 0.987 46 L HN 0.552 nan 8.230 nan 0.000 0.468 47 F N -2.447 117.542 119.950 0.066 0.000 2.645 47 F HA 0.413 4.940 4.527 -0.001 0.000 0.310 47 F C -1.080 174.777 175.800 0.095 0.000 1.102 47 F CA -0.880 57.176 58.000 0.095 0.000 0.952 47 F CB 1.902 40.976 39.000 0.123 0.000 1.326 47 F HN -0.319 nan 8.300 nan 0.000 0.456 48 Y N 2.716 123.136 120.300 0.199 0.000 2.331 48 Y HA 0.765 5.314 4.550 -0.001 0.000 0.326 48 Y C -2.133 173.838 175.900 0.118 0.000 1.020 48 Y CA -1.068 57.075 58.100 0.071 0.000 1.136 48 Y CB 1.166 39.639 38.460 0.021 0.000 1.157 48 Y HN 0.473 nan 8.280 nan 0.000 0.444 49 L N 5.402 126.432 121.223 -0.322 0.000 2.408 49 L HA 0.718 5.057 4.340 -0.001 0.000 0.268 49 L C 0.472 177.261 176.870 -0.135 0.000 0.986 49 L CA -0.211 54.559 54.840 -0.117 0.000 0.820 49 L CB 2.171 44.265 42.059 0.059 0.000 1.303 49 L HN 0.758 nan 8.230 nan 0.000 0.411 50 A N 1.282 124.108 122.820 0.010 0.000 2.169 50 A HA 0.629 4.948 4.320 -0.001 0.000 0.210 50 A C 0.581 178.249 177.584 0.140 0.000 1.168 50 A CA 0.951 53.037 52.037 0.081 0.000 0.813 50 A CB 0.005 19.032 19.000 0.044 0.000 0.861 50 A HN 0.809 nan 8.150 nan 0.000 0.481 51 S N -4.414 111.359 115.700 0.121 0.000 2.655 51 S HA 0.533 5.002 4.470 -0.001 0.000 0.263 51 S C 0.475 175.083 174.600 0.013 0.000 1.091 51 S CA 0.077 58.249 58.200 -0.046 0.000 0.865 51 S CB -0.116 63.005 63.200 -0.131 0.000 1.146 51 S HN 2.125 nan 8.310 nan 0.000 0.482 52 G N 0.521 109.296 108.800 -0.042 0.000 2.552 52 G HA2 0.250 4.209 3.960 -0.001 0.000 0.265 52 G HA3 0.250 4.209 3.960 -0.001 0.000 0.265 52 G C 0.067 174.970 174.900 0.005 0.000 1.234 52 G CA 0.845 45.934 45.100 -0.017 0.000 0.944 52 G HN 2.598 nan 8.290 nan 0.000 0.568 53 T N -2.675 111.875 114.554 -0.006 0.000 2.883 53 T HA 0.766 5.115 4.350 -0.001 0.000 0.301 53 T C -0.788 173.883 174.700 -0.048 0.000 1.158 53 T CA -0.403 61.676 62.100 -0.036 0.000 1.007 53 T CB 2.610 71.454 68.868 -0.040 0.000 1.186 53 T HN 0.885 nan 8.240 nan 0.000 0.499 54 K N 0.422 120.738 120.400 -0.140 0.000 2.477 54 K HA 0.666 4.985 4.320 -0.001 0.000 0.255 54 K C -1.221 175.268 176.600 -0.185 0.000 0.952 54 K CA -0.826 55.406 56.287 -0.092 0.000 0.826 54 K CB 2.864 35.380 32.500 0.026 0.000 1.331 54 K HN 0.842 nan 8.250 nan 0.000 0.437 55 E N 1.328 121.573 120.200 0.076 0.000 2.356 55 E HA 0.369 4.718 4.350 -0.001 0.000 0.275 55 E C -1.932 174.851 176.600 0.306 0.000 0.904 55 E CA -0.687 55.801 56.400 0.147 0.000 0.757 55 E CB 1.900 31.634 29.700 0.056 0.000 1.232 55 E HN 0.519 nan 8.360 nan 0.000 0.442 56 N N 2.386 121.287 118.700 0.335 0.000 2.648 56 N HA 0.392 5.132 4.740 -0.001 0.000 0.272 56 N C -0.212 175.384 175.510 0.144 0.000 1.118 56 N CA 0.733 53.903 53.050 0.200 0.000 0.973 56 N CB 1.517 40.076 38.487 0.120 0.000 1.565 56 N HN 0.841 nan 8.380 nan 0.000 0.542 57 G N 2.671 111.525 108.800 0.090 0.000 2.583 57 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.292 57 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.292 57 G C 0.480 175.425 174.900 0.075 0.000 1.203 57 G CA 0.329 45.470 45.100 0.068 0.000 0.987 57 G HN 0.657 nan 8.290 nan 0.000 0.554 58 R N -0.093 120.450 120.500 0.071 0.000 2.310 58 R HA 0.313 4.652 4.340 -0.001 0.000 0.202 58 R C 0.700 177.049 176.300 0.081 0.000 0.933 58 R CA 0.066 56.203 56.100 0.062 0.000 1.054 58 R CB -0.140 30.189 30.300 0.048 0.000 0.985 58 R HN 0.359 nan 8.270 nan 0.000 0.489 59 L N 0.848 122.155 121.223 0.141 0.000 2.322 59 L HA 0.431 4.771 4.340 -0.001 0.000 0.279 59 L C -0.190 176.797 176.870 0.196 0.000 1.036 59 L CA -0.640 54.319 54.840 0.199 0.000 0.807 59 L CB 1.530 43.796 42.059 0.344 0.000 1.226 59 L HN -0.123 nan 8.230 nan 0.000 0.433 60 K N 1.759 122.161 120.400 0.004 0.000 2.535 60 K HA 0.515 4.834 4.320 -0.001 0.000 0.251 60 K C -1.248 175.112 176.600 -0.399 0.000 0.942 60 K CA -0.397 55.775 56.287 -0.191 0.000 0.798 60 K CB 2.114 34.586 32.500 -0.046 0.000 1.267 60 K HN 0.727 nan 8.250 nan 0.000 0.434 61 S N 1.742 116.999 115.700 -0.739 0.000 2.536 61 S HA 0.901 5.370 4.470 -0.001 0.000 0.298 61 S C -0.961 173.466 174.600 -0.287 0.000 1.083 61 S CA -0.845 56.979 58.200 -0.627 0.000 0.995 61 S CB 1.949 64.628 63.200 -0.869 0.000 1.058 61 S HN 0.689 nan 8.310 nan 0.000 0.488 62 A N 1.522 124.266 122.820 -0.126 0.000 2.449 62 A HA 0.822 5.141 4.320 -0.001 0.000 0.302 62 A C -1.106 176.549 177.584 0.118 0.000 1.048 62 A CA -0.779 51.259 52.037 0.001 0.000 0.708 62 A CB 0.937 19.959 19.000 0.038 0.000 1.274 62 A HN 1.286 nan 8.150 nan 0.000 0.410 63 F N 2.057 121.947 119.950 -0.099 0.000 2.505 63 F HA 0.199 4.725 4.527 -0.001 0.000 0.383 63 F C 0.044 175.770 175.800 -0.123 0.000 1.509 63 F CA -0.550 57.381 58.000 -0.115 0.000 1.101 63 F CB 0.790 39.760 39.000 -0.050 0.000 1.367 63 F HN 0.677 nan 8.300 nan 0.000 0.523 64 D N -0.922 119.407 120.400 -0.118 0.000 2.388 64 D HA 0.123 4.762 4.640 -0.001 0.000 0.221 64 D C 0.286 176.467 176.300 -0.199 0.000 1.133 64 D CA 0.056 53.957 54.000 -0.165 0.000 0.831 64 D CB 0.379 41.131 40.800 -0.080 0.000 0.962 64 D HN -0.038 nan 8.370 nan 0.000 0.502 65 S N 0.429 115.956 115.700 -0.289 0.000 2.572 65 S HA 0.075 4.544 4.470 -0.001 0.000 0.279 65 S C 1.240 175.727 174.600 -0.188 0.000 1.341 65 S CA -0.584 57.483 58.200 -0.222 0.000 1.043 65 S CB 1.514 64.527 63.200 -0.312 0.000 0.887 65 S HN 0.158 nan 8.310 nan 0.000 0.516 66 K N 2.288 122.632 120.400 -0.093 0.000 1.991 66 K HA -0.163 4.156 4.320 -0.001 0.000 0.212 66 K C 1.695 178.244 176.600 -0.086 0.000 1.049 66 K CA 1.566 57.805 56.287 -0.080 0.000 0.932 66 K CB -0.122 32.358 32.500 -0.034 0.000 0.717 66 K HN 0.629 nan 8.250 nan 0.000 0.441 67 E N 0.405 120.581 120.200 -0.040 0.000 2.358 67 E HA 0.001 4.350 4.350 -0.001 0.000 0.195 67 E C -0.380 176.207 176.600 -0.023 0.000 1.010 67 E CA -0.031 56.361 56.400 -0.013 0.000 0.856 67 E CB 0.091 29.815 29.700 0.041 0.000 0.795 67 E HN 0.175 nan 8.360 nan 0.000 0.504 68 R N 0.295 120.742 120.500 -0.088 0.000 3.261 68 R HA -0.217 4.122 4.340 -0.001 0.000 0.257 68 R C 0.800 177.269 176.300 0.283 0.000 1.014 68 R CA 0.440 56.471 56.100 -0.115 0.000 0.681 68 R CB -1.677 28.370 30.300 -0.422 0.000 1.155 68 R HN 0.163 nan 8.270 nan 0.000 0.424 69 R N 0.991 121.649 120.500 0.263 0.000 2.300 69 R HA 0.016 4.355 4.340 -0.001 0.000 0.199 69 R C -0.030 176.421 176.300 0.251 0.000 0.920 69 R CA 0.791 57.095 56.100 0.340 0.000 1.046 69 R CB 0.436 30.892 30.300 0.261 0.000 0.984 69 R HN 0.430 nan 8.270 nan 0.000 0.493 70 Y N -4.384 115.923 120.300 0.011 0.000 2.713 70 Y HA 0.577 5.126 4.550 -0.001 0.000 0.335 70 Y C -1.394 174.500 175.900 -0.009 0.000 1.222 70 Y CA -1.430 56.461 58.100 -0.349 0.000 1.061 70 Y CB 0.846 39.176 38.460 -0.217 0.000 1.314 70 Y HN -0.197 nan 8.280 nan 0.000 0.453 71 S N 0.445 116.087 115.700 -0.097 0.000 2.556 71 S HA 0.822 5.291 4.470 -0.001 0.000 0.271 71 S C -1.288 173.480 174.600 0.279 0.000 1.135 71 S CA 0.036 58.284 58.200 0.080 0.000 0.858 71 S CB 1.511 64.744 63.200 0.055 0.000 1.114 71 S HN 1.410 nan 8.310 nan 0.000 0.468 72 T N 1.161 115.795 114.554 0.133 0.000 2.908 72 T HA 0.759 5.109 4.350 -0.001 0.000 0.290 72 T C -1.176 173.159 174.700 -0.609 0.000 1.034 72 T CA -0.785 61.225 62.100 -0.149 0.000 1.010 72 T CB 1.447 70.141 68.868 -0.290 0.000 1.068 72 T HN 0.624 nan 8.240 nan 0.000 0.481 73 L N 2.565 123.179 121.223 -1.015 0.000 2.372 73 L HA 0.483 4.822 4.340 -0.001 0.000 0.274 73 L C -1.066 175.321 176.870 -0.806 0.000 0.988 73 L CA -0.478 53.661 54.840 -1.169 0.000 0.833 73 L CB 1.005 41.976 42.059 -1.813 0.000 1.236 73 L HN 0.780 nan 8.230 nan 0.000 0.410 74 H N 6.257 125.116 119.070 -0.352 0.000 2.489 74 H HA 0.499 5.054 4.556 -0.001 0.000 0.322 74 H C -0.670 174.551 175.328 -0.177 0.000 1.091 74 H CA -0.329 55.584 56.048 -0.224 0.000 1.291 74 H CB 1.899 31.564 29.762 -0.162 0.000 1.436 74 H HN 0.543 nan 8.280 nan 0.000 0.480 75 I N 3.908 124.453 120.570 -0.042 0.000 2.382 75 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 75 I C 0.272 176.382 176.117 -0.012 0.000 1.002 75 I CA -0.449 60.824 61.300 -0.045 0.000 1.135 75 I CB 1.260 39.191 38.000 -0.115 0.000 1.288 75 I HN 0.292 nan 8.210 nan 0.000 0.448 76 R N 3.406 123.910 120.500 0.006 0.000 2.604 76 R HA 0.272 4.611 4.340 -0.001 0.000 0.287 76 R C -0.363 175.943 176.300 0.010 0.000 0.970 76 R CA -0.854 55.248 56.100 0.003 0.000 0.946 76 R CB 1.107 31.406 30.300 -0.001 0.000 1.127 76 R HN 0.639 nan 8.270 nan 0.000 0.473 77 D N 1.290 121.695 120.400 0.008 0.000 2.697 77 D HA -0.191 4.448 4.640 -0.001 0.000 0.235 77 D C -0.700 175.612 176.300 0.021 0.000 1.167 77 D CA 0.763 54.772 54.000 0.015 0.000 0.656 77 D CB -0.514 40.295 40.800 0.015 0.000 1.025 77 D HN 0.747 nan 8.370 nan 0.000 0.419 78 A N 1.353 124.184 122.820 0.018 0.000 2.584 78 A HA 0.230 4.549 4.320 -0.001 0.000 0.239 78 A C 0.658 178.261 177.584 0.032 0.000 1.043 78 A CA 0.433 52.483 52.037 0.022 0.000 0.756 78 A CB 0.347 19.354 19.000 0.011 0.000 0.963 78 A HN 0.344 nan 8.150 nan 0.000 0.511 79 Q N 1.567 121.391 119.800 0.040 0.000 2.348 79 Q HA 0.424 4.763 4.340 -0.001 0.000 0.271 79 Q C 1.219 177.246 176.000 0.046 0.000 1.067 79 Q CA -0.754 55.074 55.803 0.042 0.000 0.839 79 Q CB 1.426 30.189 28.738 0.042 0.000 1.354 79 Q HN 0.708 nan 8.270 nan 0.000 0.447 80 L N 0.905 122.153 121.223 0.041 0.000 2.043 80 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 80 L C 1.944 178.843 176.870 0.047 0.000 1.075 80 L CA 1.630 56.494 54.840 0.041 0.000 0.752 80 L CB -0.392 41.688 42.059 0.035 0.000 0.891 80 L HN 0.698 nan 8.230 nan 0.000 0.432 81 E N -0.516 119.713 120.200 0.048 0.000 2.516 81 E HA -0.183 4.166 4.350 -0.001 0.000 0.199 81 E C 0.625 177.270 176.600 0.075 0.000 1.069 81 E CA 0.807 57.238 56.400 0.052 0.000 0.876 81 E CB -0.289 29.437 29.700 0.043 0.000 0.843 81 E HN 0.512 nan 8.360 nan 0.000 0.530 82 D N 1.099 121.556 120.400 0.096 0.000 2.347 82 D HA 0.026 4.665 4.640 -0.001 0.000 0.213 82 D C 0.070 176.498 176.300 0.213 0.000 0.985 82 D CA 0.219 54.316 54.000 0.163 0.000 0.879 82 D CB 0.153 41.037 40.800 0.139 0.000 0.919 82 D HN -0.008 nan 8.370 nan 0.000 0.526 83 S N 0.246 116.026 115.700 0.134 0.000 2.552 83 S HA 0.440 4.909 4.470 -0.001 0.000 0.289 83 S C 0.770 175.448 174.600 0.130 0.000 1.304 83 S CA 0.327 58.604 58.200 0.129 0.000 1.063 83 S CB 1.139 64.382 63.200 0.071 0.000 0.848 83 S HN 0.434 nan 8.310 nan 0.000 0.499 84 G N 1.870 110.766 108.800 0.159 0.000 2.343 84 G HA2 0.330 4.289 3.960 -0.001 0.000 0.289 84 G HA3 0.330 4.289 3.960 -0.001 0.000 0.289 84 G C -1.346 173.607 174.900 0.087 0.000 1.295 84 G CA -0.906 44.232 45.100 0.064 0.000 0.869 84 G HN 0.595 nan 8.290 nan 0.000 0.522 85 T N 0.806 115.341 114.554 -0.033 0.000 2.767 85 T HA 0.644 4.993 4.350 -0.001 0.000 0.284 85 T C -1.244 173.371 174.700 -0.142 0.000 0.973 85 T CA 0.105 62.185 62.100 -0.034 0.000 0.996 85 T CB 0.885 69.739 68.868 -0.024 0.000 0.927 85 T HN 0.372 nan 8.240 nan 0.000 0.456 86 Y N 1.761 122.009 120.300 -0.087 0.000 2.429 86 Y HA 0.681 5.230 4.550 -0.001 0.000 0.342 86 Y C -0.434 175.430 175.900 -0.061 0.000 1.004 86 Y CA -1.373 56.786 58.100 0.099 0.000 1.075 86 Y CB 1.292 39.865 38.460 0.188 0.000 1.214 86 Y HN 0.558 nan 8.280 nan 0.000 0.455 87 F N 1.412 121.662 119.950 0.500 0.000 2.588 87 F HA 0.672 5.198 4.527 -0.001 0.000 0.314 87 F C -0.312 175.704 175.800 0.361 0.000 1.069 87 F CA -1.096 57.142 58.000 0.396 0.000 0.931 87 F CB 1.627 40.828 39.000 0.334 0.000 1.260 87 F HN 0.611 nan 8.300 nan 0.000 0.465 88 c N 0.922 119.643 118.600 0.202 0.000 2.667 88 c HA 1.028 5.597 4.570 -0.001 0.000 0.323 88 c C -0.630 173.391 174.090 -0.115 0.000 1.214 88 c CA -0.753 55.353 56.329 -0.371 0.000 1.721 88 c CB 0.802 42.559 42.510 -1.255 0.000 2.275 88 c HN 1.168 nan 8.230 nan 0.000 0.491 89 A N 1.080 123.739 122.820 -0.267 0.000 2.549 89 A HA 0.975 5.294 4.320 -0.001 0.000 0.297 89 A C -0.621 176.720 177.584 -0.405 0.000 1.061 89 A CA 0.112 51.893 52.037 -0.427 0.000 0.690 89 A CB 1.242 19.726 19.000 -0.860 0.000 1.287 89 A HN 2.467 nan 8.150 nan 0.000 0.402 90 A N 0.604 123.163 122.820 -0.434 0.000 2.374 90 A HA 0.788 5.107 4.320 -0.001 0.000 0.317 90 A C -0.534 176.819 177.584 -0.384 0.000 1.094 90 A CA -0.427 51.280 52.037 -0.549 0.000 0.765 90 A CB 1.182 19.614 19.000 -0.945 0.000 1.268 90 A HN 0.854 nan 8.150 nan 0.000 0.438 91 E N 1.597 121.600 120.200 -0.329 0.000 2.145 91 E HA 0.556 4.905 4.350 -0.001 0.000 0.270 91 E C 0.627 177.109 176.600 -0.197 0.000 0.906 91 E CA -0.152 56.130 56.400 -0.197 0.000 0.761 91 E CB 1.575 31.224 29.700 -0.084 0.000 1.116 91 E HN 0.705 nan 8.360 nan 0.000 0.408 92 A N 3.604 126.319 122.820 -0.175 0.000 1.874 92 A HA 0.035 4.354 4.320 -0.001 0.000 0.214 92 A C 1.011 178.533 177.584 -0.102 0.000 1.189 92 A CA 0.701 52.652 52.037 -0.143 0.000 0.615 92 A CB 0.001 18.924 19.000 -0.129 0.000 0.830 92 A HN 0.545 nan 8.150 nan 0.000 0.443 93 S N -0.415 115.222 115.700 -0.104 0.000 2.655 93 S HA 0.331 4.800 4.470 -0.001 0.000 0.265 93 S C 1.132 175.708 174.600 -0.040 0.000 1.240 93 S CA -0.100 58.053 58.200 -0.077 0.000 0.986 93 S CB 1.416 64.552 63.200 -0.106 0.000 0.985 93 S HN 0.383 nan 8.310 nan 0.000 0.562 94 S N 0.299 115.988 115.700 -0.018 0.000 2.528 94 S HA 0.213 4.682 4.470 -0.001 0.000 0.219 94 S C 1.180 175.803 174.600 0.038 0.000 0.985 94 S CA 0.364 58.572 58.200 0.015 0.000 0.914 94 S CB 0.278 63.486 63.200 0.013 0.000 0.776 94 S HN 0.908 nan 8.310 nan 0.000 0.526 95 G N 0.542 109.354 108.800 0.021 0.000 5.129 95 G HA2 0.538 4.497 3.960 -0.001 0.000 0.253 95 G HA3 0.538 4.497 3.960 -0.001 0.000 0.253 95 G C -0.106 174.816 174.900 0.037 0.000 0.912 95 G CA 0.032 45.160 45.100 0.046 0.000 0.729 95 G HN 0.450 nan 8.290 nan 0.000 0.373 96 A N 0.208 123.004 122.820 -0.040 0.000 2.322 96 A HA 0.554 4.873 4.320 -0.001 0.000 0.269 96 A C 0.772 178.319 177.584 -0.061 0.000 1.094 96 A CA -0.289 51.642 52.037 -0.177 0.000 0.807 96 A CB 0.281 19.094 19.000 -0.311 0.000 1.047 96 A HN 0.874 nan 8.150 nan 0.000 0.487 97 W N 0.141 121.448 121.300 0.012 0.000 3.077 97 W HA 0.254 4.914 4.660 -0.001 0.000 0.266 97 W C 0.188 176.721 176.519 0.024 0.000 1.300 97 W CA -0.215 57.139 57.345 0.016 0.000 1.586 97 W CB -0.268 29.199 29.460 0.011 0.000 1.103 97 W HN 0.607 nan 8.180 nan 0.000 0.652 98 Q N 1.898 121.464 119.800 -0.390 0.000 2.288 98 Q HA 0.478 4.817 4.340 -0.001 0.000 0.254 98 Q C -0.582 175.361 176.000 -0.095 0.000 0.932 98 Q CA -0.087 55.593 55.803 -0.205 0.000 0.902 98 Q CB 1.731 30.250 28.738 -0.365 0.000 1.203 98 Q HN 0.204 nan 8.270 nan 0.000 0.415 99 L N 2.924 124.144 121.223 -0.006 0.000 2.341 99 L HA 0.585 4.924 4.340 -0.001 0.000 0.267 99 L C -0.629 176.198 176.870 -0.072 0.000 1.009 99 L CA -0.862 53.913 54.840 -0.107 0.000 0.819 99 L CB 1.784 43.713 42.059 -0.216 0.000 1.323 99 L HN 0.519 nan 8.230 nan 0.000 0.425 100 I N 1.715 122.173 120.570 -0.187 0.000 2.355 100 I HA 0.330 4.499 4.170 -0.001 0.000 0.288 100 I C -0.825 175.219 176.117 -0.121 0.000 0.999 100 I CA -0.283 60.982 61.300 -0.059 0.000 1.163 100 I CB 1.081 39.032 38.000 -0.083 0.000 1.316 100 I HN 0.270 nan 8.210 nan 0.000 0.454 101 F N 3.370 123.319 119.950 -0.003 0.000 2.377 101 F HA 0.592 5.118 4.527 -0.002 0.000 0.328 101 F C 1.215 177.065 175.800 0.083 0.000 1.094 101 F CA -0.305 57.715 58.000 0.033 0.000 1.093 101 F CB 1.111 40.102 39.000 -0.015 0.000 1.214 101 F HN 0.391 nan 8.300 nan 0.000 0.518 102 G N -0.190 108.805 108.800 0.324 0.000 2.580 102 G HA2 0.353 4.313 3.960 -0.001 0.000 0.278 102 G HA3 0.353 4.313 3.960 -0.001 0.000 0.278 102 G C 0.490 175.591 174.900 0.334 0.000 1.212 102 G CA -0.217 45.032 45.100 0.247 0.000 0.939 102 G HN 0.704 nan 8.290 nan 0.000 0.513 103 S N -1.226 114.605 115.700 0.218 0.000 2.527 103 S HA 0.411 4.880 4.470 -0.001 0.000 0.222 103 S C 1.222 175.908 174.600 0.143 0.000 0.985 103 S CA 0.554 58.877 58.200 0.206 0.000 0.921 103 S CB -0.449 62.819 63.200 0.114 0.000 0.772 103 S HN 2.320 nan 8.310 nan 0.000 0.529 104 G N -0.397 108.385 108.800 -0.031 0.000 2.629 104 G HA2 0.109 4.068 3.960 -0.001 0.000 0.686 104 G HA3 0.109 4.068 3.960 -0.001 0.000 0.686 104 G C -0.768 173.985 174.900 -0.246 0.000 1.232 104 G CA -0.598 44.162 45.100 -0.566 0.000 0.803 104 G HN 0.415 nan 8.290 nan 0.000 0.638 105 T N 0.992 115.413 114.554 -0.221 0.000 2.879 105 T HA 0.558 4.907 4.350 -0.001 0.000 0.290 105 T C -0.059 174.643 174.700 0.003 0.000 0.993 105 T CA -0.407 61.669 62.100 -0.040 0.000 0.975 105 T CB 1.802 70.700 68.868 0.050 0.000 0.981 105 T HN 0.737 nan 8.240 nan 0.000 0.439 106 Q N 3.577 123.379 119.800 0.004 0.000 2.360 106 Q HA 0.567 4.906 4.340 -0.001 0.000 0.254 106 Q C -1.150 174.881 176.000 0.052 0.000 0.975 106 Q CA -0.526 55.298 55.803 0.035 0.000 0.912 106 Q CB 0.616 29.360 28.738 0.012 0.000 1.212 106 Q HN 0.600 nan 8.270 nan 0.000 0.452 107 L N 3.929 125.217 121.223 0.108 0.000 2.287 107 L HA 0.550 4.890 4.340 -0.001 0.000 0.287 107 L C -1.124 175.785 176.870 0.066 0.000 1.022 107 L CA -0.188 54.694 54.840 0.070 0.000 0.814 107 L CB 1.701 43.802 42.059 0.070 0.000 1.217 107 L HN 0.556 nan 8.230 nan 0.000 0.420 108 T N 4.363 118.928 114.554 0.018 0.000 2.791 108 T HA 0.415 4.764 4.350 -0.001 0.000 0.288 108 T C -0.505 174.187 174.700 -0.014 0.000 0.999 108 T CA -0.309 61.797 62.100 0.009 0.000 0.952 108 T CB 1.504 70.368 68.868 -0.006 0.000 0.938 108 T HN 0.275 nan 8.240 nan 0.000 0.444 109 V N 5.554 125.470 119.914 0.004 0.000 2.394 109 V HA 0.489 4.608 4.120 -0.001 0.000 0.282 109 V C 0.025 176.117 176.094 -0.003 0.000 1.031 109 V CA -0.679 61.618 62.300 -0.004 0.000 0.881 109 V CB 1.221 33.058 31.823 0.023 0.000 0.982 109 V HN 0.850 nan 8.190 nan 0.000 0.451 110 M N 6.365 125.953 119.600 -0.020 0.000 2.404 110 M HA 0.481 4.960 4.480 -0.001 0.000 0.338 110 M C -2.435 173.914 176.300 0.082 0.000 1.150 110 M CA -1.711 53.598 55.300 0.014 0.000 1.016 110 M CB 1.692 34.274 32.600 -0.030 0.000 1.672 110 M HN 0.353 nan 8.290 nan 0.000 0.448 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.143 63.100 0.072 0.000 0.800 111 P CB 0.000 31.730 31.700 0.050 0.000 0.726