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 3kfd_1_D DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFSS TEKNccVRQL YIDFRKDLGW KWIHEPKGYH ANFcLGPcPY DATA SEQUENCE IWSLDTQYSK VLALYNQHNP GASAAPCcVP QALEPLPIVY YVGRKPKVEQ DATA SEQUENCE LSNMIVRScK cS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.427 177.584 -0.261 0.000 1.274 1 A CA 0.000 51.895 52.037 -0.236 0.000 0.836 1 A CB 0.000 18.805 19.000 -0.325 0.000 0.831 2 L N 3.380 124.430 121.223 -0.289 0.000 2.477 2 L HA 0.452 4.793 4.340 0.000 0.000 0.272 2 L C -0.306 176.517 176.870 -0.079 0.000 1.157 2 L CA 0.112 54.825 54.840 -0.212 0.000 0.889 2 L CB -0.120 41.834 42.059 -0.174 0.000 1.158 2 L HN 0.622 nan 8.230 nan 0.000 0.473 3 D N -0.085 120.306 120.400 -0.014 0.000 2.610 3 D HA 0.253 4.894 4.640 0.000 0.000 0.271 3 D C 0.652 176.951 176.300 -0.002 0.000 1.174 3 D CA -0.757 53.233 54.000 -0.018 0.000 0.949 3 D CB 0.765 41.537 40.800 -0.047 0.000 1.430 3 D HN 0.268 nan 8.370 nan 0.000 0.467 4 T N -0.094 114.375 114.554 -0.141 0.000 2.653 4 T HA -0.197 4.153 4.350 0.000 0.000 0.268 4 T C 1.398 175.980 174.700 -0.195 0.000 1.035 4 T CA 1.776 63.640 62.100 -0.393 0.000 1.154 4 T CB -0.508 67.957 68.868 -0.672 0.000 0.862 4 T HN 0.439 nan 8.240 nan 0.000 0.441 5 N N 0.449 119.093 118.700 -0.094 0.000 2.094 5 N HA -0.129 4.611 4.740 0.000 0.000 0.191 5 N C 1.627 177.185 175.510 0.080 0.000 1.023 5 N CA 1.472 54.517 53.050 -0.007 0.000 0.857 5 N CB -0.536 37.955 38.487 0.006 0.000 1.013 5 N HN 0.584 nan 8.380 nan 0.000 0.426 6 Y N 0.378 120.678 120.300 -0.001 0.000 2.337 6 Y HA -0.014 4.537 4.550 0.000 0.000 0.293 6 Y C 2.109 178.056 175.900 0.078 0.000 1.123 6 Y CA 0.996 59.113 58.100 0.028 0.000 1.201 6 Y CB -0.132 38.329 38.460 0.002 0.000 1.011 6 Y HN 0.007 nan 8.280 nan 0.000 0.545 7 c N -0.717 117.976 118.600 0.155 0.000 2.865 7 c HA 0.155 4.725 4.570 0.000 0.000 0.280 7 c C 2.091 176.290 174.090 0.182 0.000 1.255 7 c CA -0.238 56.169 56.329 0.129 0.000 1.705 7 c CB -1.311 41.357 42.510 0.263 0.000 2.080 7 c HN 0.507 nan 8.230 nan 0.000 0.591 8 F N 2.098 122.005 119.950 -0.071 0.000 2.512 8 F HA -0.020 4.507 4.527 0.000 0.000 0.296 8 F C 2.610 178.358 175.800 -0.087 0.000 1.110 8 F CA 1.335 59.290 58.000 -0.075 0.000 1.446 8 F CB -0.456 38.508 39.000 -0.060 0.000 1.092 8 F HN 0.268 nan 8.300 nan 0.000 0.554 9 S N -1.556 114.183 115.700 0.065 0.000 2.439 9 S HA 0.048 4.518 4.470 0.000 0.000 0.224 9 S C 1.209 175.756 174.600 -0.088 0.000 1.029 9 S CA 0.455 58.642 58.200 -0.021 0.000 0.946 9 S CB -0.532 62.647 63.200 -0.035 0.000 0.797 9 S HN 0.241 nan 8.310 nan 0.000 0.504 10 S N 0.246 115.852 115.700 -0.156 0.000 2.841 10 S HA 0.688 5.158 4.470 0.000 0.000 0.274 10 S C -0.252 174.269 174.600 -0.132 0.000 1.044 10 S CA -0.049 58.045 58.200 -0.177 0.000 0.952 10 S CB 1.099 64.113 63.200 -0.310 0.000 1.331 10 S HN 0.396 nan 8.310 nan 0.000 0.610 11 T N -0.046 114.441 114.554 -0.111 0.000 3.634 11 T HA 0.344 4.695 4.350 0.000 0.000 0.319 11 T C -0.553 174.132 174.700 -0.025 0.000 0.773 11 T CA -0.274 61.788 62.100 -0.062 0.000 1.085 11 T CB 0.968 69.799 68.868 -0.061 0.000 1.025 11 T HN 0.633 nan 8.240 nan 0.000 0.483 12 E N 3.319 123.538 120.200 0.032 0.000 2.472 12 E HA 0.275 4.625 4.350 0.000 0.000 0.196 12 E C 1.191 177.800 176.600 0.015 0.000 1.033 12 E CA 0.259 56.706 56.400 0.078 0.000 0.886 12 E CB -0.026 29.858 29.700 0.307 0.000 0.944 12 E HN 0.757 nan 8.360 nan 0.000 0.492 13 K N 0.190 120.599 120.400 0.014 0.000 2.914 13 K HA -0.259 4.061 4.320 0.000 0.000 0.253 13 K C -0.667 175.922 176.600 -0.019 0.000 0.986 13 K CA 0.790 57.073 56.287 -0.007 0.000 0.730 13 K CB -1.001 31.481 32.500 -0.030 0.000 1.228 13 K HN 0.141 nan 8.250 nan 0.000 0.483 14 N N -0.458 118.255 118.700 0.021 0.000 2.312 14 N HA 0.180 4.920 4.740 0.000 0.000 0.296 14 N C -1.122 174.542 175.510 0.256 0.000 1.193 14 N CA -0.578 52.468 53.050 -0.007 0.000 0.773 14 N CB 1.568 39.814 38.487 -0.401 0.000 1.435 14 N HN 0.251 nan 8.380 nan 0.000 0.484 15 c N 2.085 120.872 118.600 0.311 0.000 1.694 15 c HA 0.122 4.692 4.570 0.000 0.000 0.433 15 c C 0.719 175.002 174.090 0.322 0.000 1.519 15 c CA 0.016 56.538 56.329 0.322 0.000 1.542 15 c CB -2.455 40.263 42.510 0.347 0.000 2.847 15 c HN 0.587 nan 8.230 nan 0.000 0.589 16 c N 5.632 124.336 118.600 0.173 0.000 3.176 16 c HA 0.469 5.039 4.570 0.000 0.000 0.343 16 c C -0.307 173.804 174.090 0.036 0.000 1.332 16 c CA -0.180 56.226 56.329 0.129 0.000 1.200 16 c CB 0.405 43.046 42.510 0.218 0.000 1.440 16 c HN 1.530 nan 8.230 nan 0.000 0.458 17 V N 3.915 123.857 119.914 0.046 0.000 2.420 17 V HA 0.374 4.494 4.120 0.000 0.000 0.274 17 V C 0.664 176.731 176.094 -0.046 0.000 1.003 17 V CA 0.094 62.396 62.300 0.004 0.000 1.092 17 V CB -0.529 31.350 31.823 0.092 0.000 1.002 17 V HN 0.766 nan 8.190 nan 0.000 0.473 18 R N 3.548 123.797 120.500 -0.419 0.000 2.571 18 R HA 0.419 4.759 4.340 0.000 0.000 0.259 18 R C -0.068 175.997 176.300 -0.392 0.000 1.226 18 R CA -0.566 55.199 56.100 -0.559 0.000 1.157 18 R CB 0.459 30.120 30.300 -1.066 0.000 1.220 18 R HN 0.902 nan 8.270 nan 0.000 0.605 19 Q N 0.748 120.361 119.800 -0.312 0.000 2.322 19 Q HA 0.491 4.831 4.340 0.000 0.000 0.265 19 Q C -1.582 174.505 176.000 0.145 0.000 0.985 19 Q CA -0.696 55.049 55.803 -0.096 0.000 0.849 19 Q CB 1.152 29.683 28.738 -0.344 0.000 1.274 19 Q HN 0.315 nan 8.270 nan 0.000 0.449 20 L N 4.417 125.790 121.223 0.250 0.000 2.455 20 L HA 0.514 4.854 4.340 0.000 0.000 0.264 20 L C -2.244 174.747 176.870 0.202 0.000 0.968 20 L CA -0.617 54.388 54.840 0.274 0.000 0.827 20 L CB 1.883 44.166 42.059 0.372 0.000 1.317 20 L HN 0.723 nan 8.230 nan 0.000 0.407 21 Y N 5.186 125.507 120.300 0.035 0.000 2.377 21 Y HA 0.764 5.314 4.550 0.000 0.000 0.339 21 Y C -0.953 174.818 175.900 -0.215 0.000 1.011 21 Y CA -0.900 57.163 58.100 -0.063 0.000 1.093 21 Y CB 1.427 39.904 38.460 0.028 0.000 1.201 21 Y HN 0.528 nan 8.280 nan 0.000 0.455 22 I N 6.148 126.046 120.570 -1.121 0.000 2.411 22 I HA 0.179 4.349 4.170 0.000 0.000 0.284 22 I C -0.887 174.559 176.117 -1.118 0.000 1.012 22 I CA -0.779 59.987 61.300 -0.889 0.000 1.119 22 I CB 1.297 38.883 38.000 -0.690 0.000 1.261 22 I HN 0.582 nan 8.210 nan 0.000 0.448 23 D N 5.586 125.572 120.400 -0.691 0.000 2.317 23 D HA 0.111 4.751 4.640 0.000 0.000 0.252 23 D C 0.769 176.862 176.300 -0.345 0.000 1.174 23 D CA -0.019 53.718 54.000 -0.440 0.000 0.866 23 D CB 0.943 41.682 40.800 -0.102 0.000 1.127 23 D HN 0.263 nan 8.370 nan 0.000 0.467 24 F N 2.901 122.762 119.950 -0.148 0.000 2.134 24 F HA -0.079 4.448 4.527 0.000 0.000 0.299 24 F C 2.490 178.229 175.800 -0.102 0.000 1.097 24 F CA 0.952 58.865 58.000 -0.146 0.000 1.264 24 F CB -0.174 38.779 39.000 -0.079 0.000 1.001 24 F HN 0.356 nan 8.300 nan 0.000 0.479 25 R N -0.225 120.351 120.500 0.127 0.000 2.200 25 R HA 0.002 4.342 4.340 0.000 0.000 0.208 25 R C 1.535 177.858 176.300 0.039 0.000 1.033 25 R CA 0.829 56.986 56.100 0.094 0.000 1.000 25 R CB -0.022 30.331 30.300 0.088 0.000 0.906 25 R HN 0.268 nan 8.270 nan 0.000 0.462 26 K N -1.077 119.321 120.400 -0.004 0.000 2.435 26 K HA 0.107 4.427 4.320 0.000 0.000 0.199 26 K C 0.541 177.105 176.600 -0.060 0.000 1.153 26 K CA 0.120 56.395 56.287 -0.020 0.000 0.974 26 K CB 0.751 33.246 32.500 -0.009 0.000 0.997 26 K HN -0.055 nan 8.250 nan 0.000 0.547 27 D N 0.650 120.982 120.400 -0.113 0.000 2.338 27 D HA 0.100 4.740 4.640 0.000 0.000 0.224 27 D C 1.677 177.863 176.300 -0.190 0.000 0.967 27 D CA 0.804 54.709 54.000 -0.157 0.000 0.896 27 D CB 0.525 41.193 40.800 -0.221 0.000 1.028 27 D HN 0.015 nan 8.370 nan 0.000 0.493 28 L N -0.699 120.370 121.223 -0.256 0.000 2.470 28 L HA 0.280 4.620 4.340 0.000 0.000 0.219 28 L C 1.276 177.983 176.870 -0.272 0.000 1.071 28 L CA 0.531 55.126 54.840 -0.410 0.000 0.850 28 L CB 0.283 41.820 42.059 -0.871 0.000 1.040 28 L HN 0.115 nan 8.230 nan 0.000 0.475 29 G N -0.641 108.102 108.800 -0.095 0.000 2.137 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 29 G C -0.396 174.670 174.900 0.277 0.000 1.002 29 G CA -0.449 44.695 45.100 0.073 0.000 0.702 29 G HN 0.128 nan 8.290 nan 0.000 0.515 30 W N 0.398 121.764 121.300 0.109 0.000 2.316 30 W HA 0.656 5.316 4.660 0.000 0.000 0.311 30 W C 0.974 177.481 176.519 -0.021 0.000 1.217 30 W CA -0.959 56.428 57.345 0.070 0.000 1.199 30 W CB 0.733 30.119 29.460 -0.124 0.000 1.202 30 W HN 0.102 nan 8.180 nan 0.000 0.528 31 K N 2.974 123.533 120.400 0.264 0.000 2.469 31 K HA 0.063 4.383 4.320 0.000 0.000 0.204 31 K C 1.075 177.762 176.600 0.144 0.000 1.047 31 K CA -0.073 56.306 56.287 0.154 0.000 1.072 31 K CB 0.465 33.065 32.500 0.167 0.000 0.863 31 K HN 0.583 nan 8.250 nan 0.000 0.530 32 W N 0.578 121.901 121.300 0.039 0.000 3.220 32 W HA 0.370 5.030 4.660 0.000 0.000 0.328 32 W C -0.178 176.346 176.519 0.008 0.000 1.205 32 W CA -0.249 57.096 57.345 -0.000 0.000 1.773 32 W CB -0.246 29.148 29.460 -0.109 0.000 1.086 32 W HN -0.216 nan 8.180 nan 0.000 0.622 33 I N 2.281 122.513 120.570 -0.563 0.000 2.307 33 I HA 0.049 4.219 4.170 0.000 0.000 0.289 33 I C 1.553 177.598 176.117 -0.121 0.000 1.021 33 I CA -0.511 60.460 61.300 -0.549 0.000 1.224 33 I CB 1.008 38.363 38.000 -1.076 0.000 1.376 33 I HN -0.071 nan 8.210 nan 0.000 0.470 34 H N 5.148 124.223 119.070 0.008 0.000 2.428 34 H HA 0.080 4.636 4.556 0.000 0.000 0.296 34 H C -0.025 175.344 175.328 0.067 0.000 1.062 34 H CA 1.335 57.437 56.048 0.090 0.000 1.350 34 H CB 0.474 30.375 29.762 0.231 0.000 1.403 34 H HN 0.605 nan 8.280 nan 0.000 0.533 35 E N -0.842 119.357 120.200 -0.003 0.000 2.422 35 E HA 0.290 4.640 4.350 0.000 0.000 0.289 35 E C -2.851 173.769 176.600 0.034 0.000 0.985 35 E CA -2.051 54.336 56.400 -0.022 0.000 0.812 35 E CB 1.617 31.316 29.700 -0.002 0.000 1.226 35 E HN 0.049 nan 8.360 nan 0.000 0.419 36 P HA 0.262 nan 4.420 nan 0.000 0.276 36 P C -0.050 177.394 177.300 0.239 0.000 1.261 36 P CA -0.316 62.874 63.100 0.150 0.000 0.800 36 P CB 0.692 32.517 31.700 0.209 0.000 1.066 37 K N -0.307 120.209 120.400 0.193 0.000 2.365 37 K HA 0.231 4.551 4.320 0.000 0.000 0.197 37 K C 0.965 177.694 176.600 0.215 0.000 1.042 37 K CA 0.497 56.916 56.287 0.221 0.000 0.987 37 K CB -0.080 32.488 32.500 0.113 0.000 0.779 37 K HN 0.654 nan 8.250 nan 0.000 0.484 38 G N 0.284 109.142 108.800 0.096 0.000 2.506 38 G HA2 0.423 4.383 3.960 0.000 0.000 0.292 38 G HA3 0.423 4.383 3.960 0.000 0.000 0.292 38 G C -2.143 172.649 174.900 -0.180 0.000 1.425 38 G CA -0.785 44.071 45.100 -0.407 0.000 0.788 38 G HN 0.103 nan 8.290 nan 0.000 0.490 39 Y N -0.999 118.834 120.300 -0.778 0.000 2.604 39 Y HA 0.622 5.172 4.550 0.000 0.000 0.331 39 Y C -1.349 174.313 175.900 -0.397 0.000 1.158 39 Y CA -1.702 56.168 58.100 -0.384 0.000 1.056 39 Y CB 0.791 39.163 38.460 -0.146 0.000 1.330 39 Y HN 0.611 nan 8.280 nan 0.000 0.457 40 H N 2.944 121.925 119.070 -0.148 0.000 3.004 40 H HA 0.544 5.100 4.556 0.000 0.000 0.267 40 H C 0.359 175.454 175.328 -0.388 0.000 1.165 40 H CA 0.579 56.519 56.048 -0.181 0.000 1.450 40 H CB 1.402 31.218 29.762 0.090 0.000 1.488 40 H HN 0.903 nan 8.280 nan 0.000 0.478 41 A N 3.825 126.310 122.820 -0.559 0.000 2.095 41 A HA -0.020 4.300 4.320 0.000 0.000 0.212 41 A C 0.808 178.396 177.584 0.007 0.000 1.162 41 A CA -0.090 51.734 52.037 -0.354 0.000 0.753 41 A CB 0.071 18.796 19.000 -0.459 0.000 0.840 41 A HN 0.817 nan 8.150 nan 0.000 0.468 42 N N -1.882 116.874 118.700 0.092 0.000 6.746 42 N HA -0.163 4.577 4.740 0.000 0.000 0.415 42 N C -0.308 175.400 175.510 0.330 0.000 0.941 42 N CA 1.826 55.002 53.050 0.210 0.000 1.510 42 N CB -1.084 37.502 38.487 0.165 0.000 0.796 42 N HN 1.072 nan 8.380 nan 0.000 0.371 43 F N -3.630 116.358 119.950 0.063 0.000 2.807 43 F HA 0.631 5.158 4.527 0.000 0.000 0.316 43 F C -1.256 174.586 175.800 0.070 0.000 1.162 43 F CA -1.359 56.672 58.000 0.050 0.000 0.910 43 F CB 0.684 39.699 39.000 0.025 0.000 1.314 43 F HN 0.597 nan 8.300 nan 0.000 0.454 44 c N 2.326 121.016 118.600 0.150 0.000 2.341 44 c HA 0.912 5.482 4.570 0.000 0.000 0.338 44 c C -0.575 173.596 174.090 0.135 0.000 1.257 44 c CA -0.478 55.884 56.329 0.055 0.000 1.883 44 c CB 0.451 43.016 42.510 0.092 0.000 2.334 44 c HN 0.807 nan 8.230 nan 0.000 0.524 45 L N 2.298 123.552 121.223 0.051 0.000 2.556 45 L HA 0.924 5.265 4.340 0.000 0.000 0.257 45 L C -0.205 176.722 176.870 0.094 0.000 0.955 45 L CA 0.919 55.831 54.840 0.120 0.000 0.850 45 L CB 1.903 44.075 42.059 0.188 0.000 1.398 45 L HN 1.166 nan 8.230 nan 0.000 0.412 46 G N 2.613 111.475 108.800 0.104 0.000 2.465 46 G HA2 0.181 4.141 3.960 0.000 0.000 0.681 46 G HA3 0.181 4.141 3.960 0.000 0.000 0.681 46 G C -3.312 171.645 174.900 0.095 0.000 1.340 46 G CA -0.563 44.591 45.100 0.090 0.000 0.884 46 G HN 0.541 nan 8.290 nan 0.000 0.650 47 P HA 0.471 nan 4.420 nan 0.000 0.273 47 P C -0.135 177.218 177.300 0.089 0.000 1.250 47 P CA -0.386 62.744 63.100 0.051 0.000 0.793 47 P CB 1.039 32.737 31.700 -0.002 0.000 1.011 48 c N 1.626 120.290 118.600 0.107 0.000 3.002 48 c HA 0.318 4.888 4.570 0.000 0.000 0.248 48 c C -1.788 172.388 174.090 0.144 0.000 1.153 48 c CA -1.215 55.227 56.329 0.188 0.000 1.502 48 c CB 0.081 42.708 42.510 0.193 0.000 1.805 48 c HN 0.527 nan 8.230 nan 0.000 0.450 49 P HA -0.033 nan 4.420 nan 0.000 0.272 49 P C -0.586 176.829 177.300 0.191 0.000 1.254 49 P CA -0.158 62.994 63.100 0.086 0.000 0.795 49 P CB 0.622 32.301 31.700 -0.035 0.000 1.022 50 Y N 1.103 121.447 120.300 0.073 0.000 2.526 50 Y HA 0.097 4.647 4.550 0.000 0.000 0.330 50 Y C 1.171 177.144 175.900 0.121 0.000 1.156 50 Y CA -0.025 58.128 58.100 0.087 0.000 1.419 50 Y CB -0.710 37.788 38.460 0.065 0.000 1.250 50 Y HN 0.234 nan 8.280 nan 0.000 0.540 51 I N 6.876 127.091 120.570 -0.592 0.000 7.277 51 I HA -0.344 3.826 4.170 0.000 0.000 0.126 51 I C -0.745 175.372 176.117 -0.000 0.000 1.720 51 I CA 0.831 61.874 61.300 -0.428 0.000 2.268 51 I CB -0.522 37.113 38.000 -0.608 0.000 3.404 51 I HN 0.794 nan 8.210 nan 0.000 0.234 52 W N 7.028 128.238 121.300 -0.150 0.000 2.330 52 W HA 0.364 5.024 4.660 0.000 0.000 0.286 52 W C 0.531 177.005 176.519 -0.075 0.000 1.019 52 W CA -0.128 57.163 57.345 -0.091 0.000 1.485 52 W CB 1.189 30.622 29.460 -0.045 0.000 1.457 52 W HN 0.433 nan 8.180 nan 0.000 0.359 53 S N 3.188 118.647 115.700 -0.403 0.000 3.628 53 S HA -0.240 4.230 4.470 0.000 0.000 0.373 53 S C -0.070 174.431 174.600 -0.166 0.000 0.968 53 S CA 0.569 58.551 58.200 -0.363 0.000 1.215 53 S CB -1.552 61.324 63.200 -0.541 0.000 0.912 53 S HN 0.475 nan 8.310 nan 0.000 0.495 54 L N 1.991 123.155 121.223 -0.098 0.000 2.369 54 L HA 0.210 4.551 4.340 0.000 0.000 0.279 54 L C 1.615 178.468 176.870 -0.028 0.000 1.108 54 L CA -0.241 54.580 54.840 -0.031 0.000 0.852 54 L CB 0.691 42.741 42.059 -0.016 0.000 1.169 54 L HN 0.366 nan 8.230 nan 0.000 0.452 55 D N 1.698 122.096 120.400 -0.003 0.000 2.092 55 D HA -0.122 4.518 4.640 0.000 0.000 0.193 55 D C 0.808 177.118 176.300 0.017 0.000 0.994 55 D CA 1.277 55.278 54.000 0.002 0.000 0.828 55 D CB 0.496 41.309 40.800 0.021 0.000 0.963 55 D HN 0.540 nan 8.370 nan 0.000 0.450 56 T N -1.833 112.749 114.554 0.048 0.000 2.838 56 T HA 0.162 4.512 4.350 0.000 0.000 0.292 56 T C 0.537 175.286 174.700 0.082 0.000 1.113 56 T CA -0.599 61.539 62.100 0.064 0.000 1.008 56 T CB 1.389 70.308 68.868 0.086 0.000 1.259 56 T HN -0.143 nan 8.240 nan 0.000 0.520 57 Q N 0.316 120.167 119.800 0.086 0.000 2.062 57 Q HA -0.181 4.159 4.340 0.000 0.000 0.209 57 Q C 1.665 177.736 176.000 0.120 0.000 0.996 57 Q CA 2.230 58.089 55.803 0.093 0.000 0.859 57 Q CB -0.535 28.257 28.738 0.089 0.000 0.920 57 Q HN 0.810 nan 8.270 nan 0.000 0.415 58 Y N 1.317 121.635 120.300 0.030 0.000 2.165 58 Y HA -0.237 4.314 4.550 0.000 0.000 0.286 58 Y C 2.491 178.418 175.900 0.045 0.000 1.155 58 Y CA 1.830 59.948 58.100 0.029 0.000 1.164 58 Y CB -0.271 38.198 38.460 0.014 0.000 0.978 58 Y HN 0.043 nan 8.280 nan 0.000 0.513 59 S N 0.338 116.084 115.700 0.076 0.000 2.370 59 S HA -0.228 4.242 4.470 0.000 0.000 0.226 59 S C 1.834 176.431 174.600 -0.005 0.000 1.033 59 S CA 1.789 59.997 58.200 0.013 0.000 1.011 59 S CB -0.293 62.953 63.200 0.076 0.000 0.852 59 S HN 0.485 nan 8.310 nan 0.000 0.457 60 K N 0.662 121.089 120.400 0.045 0.000 2.097 60 K HA -0.029 4.292 4.320 0.000 0.000 0.206 60 K C 2.065 178.726 176.600 0.102 0.000 1.049 60 K CA 1.099 57.466 56.287 0.132 0.000 0.933 60 K CB -0.385 32.207 32.500 0.154 0.000 0.717 60 K HN 0.183 nan 8.250 nan 0.000 0.442 61 V N 2.015 121.914 119.914 -0.025 0.000 2.270 61 V HA -0.234 3.886 4.120 0.000 0.000 0.245 61 V C 2.281 178.308 176.094 -0.112 0.000 1.043 61 V CA 1.539 63.792 62.300 -0.079 0.000 1.014 61 V CB -0.402 31.343 31.823 -0.130 0.000 0.645 61 V HN 0.300 nan 8.190 nan 0.000 0.447 62 L N -0.212 120.831 121.223 -0.299 0.000 2.079 62 L HA -0.221 4.120 4.340 0.000 0.000 0.210 62 L C 2.706 179.589 176.870 0.022 0.000 1.081 62 L CA 1.675 56.382 54.840 -0.222 0.000 0.752 62 L CB -0.729 41.113 42.059 -0.361 0.000 0.896 62 L HN 0.418 nan 8.230 nan 0.000 0.433 63 A N 0.141 122.997 122.820 0.058 0.000 1.845 63 A HA -0.213 4.108 4.320 0.000 0.000 0.215 63 A C 2.172 179.849 177.584 0.155 0.000 1.195 63 A CA 1.462 53.594 52.037 0.157 0.000 0.616 63 A CB -0.822 18.336 19.000 0.263 0.000 0.832 63 A HN 0.368 nan 8.150 nan 0.000 0.443 64 L N -2.001 119.287 121.223 0.107 0.000 2.127 64 L HA -0.225 4.115 4.340 0.000 0.000 0.211 64 L C 2.585 179.513 176.870 0.097 0.000 1.089 64 L CA 1.818 56.663 54.840 0.008 0.000 0.757 64 L CB -0.560 41.428 42.059 -0.118 0.000 0.899 64 L HN 0.653 nan 8.230 nan 0.000 0.434 65 Y N 0.980 121.263 120.300 -0.029 0.000 2.133 65 Y HA -0.276 4.274 4.550 0.000 0.000 0.287 65 Y C 2.388 178.311 175.900 0.038 0.000 1.134 65 Y CA 2.073 60.159 58.100 -0.024 0.000 1.133 65 Y CB -0.250 38.176 38.460 -0.057 0.000 0.987 65 Y HN 0.175 nan 8.280 nan 0.000 0.502 66 N N -0.119 118.733 118.700 0.254 0.000 2.520 66 N HA -0.175 4.565 4.740 0.000 0.000 0.185 66 N C 1.795 177.336 175.510 0.052 0.000 1.068 66 N CA 0.933 54.078 53.050 0.158 0.000 0.911 66 N CB -0.138 38.447 38.487 0.163 0.000 0.961 66 N HN 0.575 nan 8.380 nan 0.000 0.446 67 Q N -1.208 118.629 119.800 0.061 0.000 2.089 67 Q HA -0.076 4.264 4.340 0.000 0.000 0.195 67 Q C 0.968 176.907 176.000 -0.102 0.000 0.963 67 Q CA 1.095 56.892 55.803 -0.009 0.000 0.834 67 Q CB 0.084 28.816 28.738 -0.012 0.000 0.906 67 Q HN 0.598 nan 8.270 nan 0.000 0.452 68 H N -0.234 118.741 119.070 -0.159 0.000 2.548 68 H HA 0.159 4.716 4.556 0.000 0.000 0.268 68 H C -0.386 174.809 175.328 -0.221 0.000 0.975 68 H CA 0.460 56.400 56.048 -0.180 0.000 1.195 68 H CB 0.325 29.968 29.762 -0.198 0.000 1.397 68 H HN 0.072 nan 8.280 nan 0.000 0.572 69 N N 1.337 119.941 118.700 -0.160 0.000 2.540 69 N HA 0.194 4.935 4.740 0.000 0.000 0.275 69 N C -2.989 172.474 175.510 -0.077 0.000 1.053 69 N CA -1.414 51.521 53.050 -0.193 0.000 0.876 69 N CB 2.245 40.457 38.487 -0.458 0.000 1.284 69 N HN 0.009 nan 8.380 nan 0.000 0.518 70 P HA 0.182 nan 4.420 nan 0.000 0.280 70 P C 0.774 178.082 177.300 0.013 0.000 1.244 70 P CA 0.173 63.265 63.100 -0.014 0.000 0.784 70 P CB 0.665 32.352 31.700 -0.022 0.000 0.913 71 G N 2.893 111.710 108.800 0.029 0.000 2.341 71 G HA2 -0.250 3.711 3.960 0.000 0.000 0.292 71 G HA3 -0.250 3.711 3.960 0.000 0.000 0.292 71 G C 0.994 175.932 174.900 0.064 0.000 1.021 71 G CA 0.270 45.394 45.100 0.041 0.000 0.905 71 G HN 0.684 nan 8.290 nan 0.000 0.508 72 A N -0.529 122.352 122.820 0.101 0.000 2.168 72 A HA 0.450 4.770 4.320 0.000 0.000 0.215 72 A C 2.154 179.824 177.584 0.144 0.000 1.152 72 A CA 1.723 53.862 52.037 0.171 0.000 0.716 72 A CB -0.274 18.938 19.000 0.353 0.000 0.794 72 A HN 2.279 nan 8.150 nan 0.000 0.465 73 S N -3.719 112.042 115.700 0.101 0.000 2.929 73 S HA -0.212 4.258 4.470 0.000 0.000 0.271 73 S C 0.313 174.953 174.600 0.067 0.000 1.295 73 S CA 1.483 59.726 58.200 0.073 0.000 1.277 73 S CB -1.903 61.333 63.200 0.059 0.000 1.557 73 S HN 2.125 nan 8.310 nan 0.000 0.666 74 A N 0.684 123.554 122.820 0.083 0.000 2.328 74 A HA 0.878 5.198 4.320 0.000 0.000 0.318 74 A C 0.055 177.675 177.584 0.060 0.000 1.347 74 A CA 0.455 52.509 52.037 0.029 0.000 0.842 74 A CB 0.997 19.932 19.000 -0.108 0.000 1.148 74 A HN 1.790 nan 8.150 nan 0.000 0.499 75 A N 3.387 126.241 122.820 0.057 0.000 2.604 75 A HA 0.854 5.174 4.320 0.000 0.000 0.295 75 A C -3.225 174.399 177.584 0.066 0.000 1.067 75 A CA -1.353 50.724 52.037 0.067 0.000 0.683 75 A CB 0.648 19.701 19.000 0.088 0.000 1.281 75 A HN 0.491 nan 8.150 nan 0.000 0.407 76 P HA 0.246 nan 4.420 nan 0.000 0.265 76 P C -0.457 176.901 177.300 0.097 0.000 1.187 76 P CA 0.072 63.223 63.100 0.085 0.000 0.766 76 P CB 0.316 32.071 31.700 0.091 0.000 0.820 77 C N 4.343 123.702 119.300 0.099 0.000 2.411 77 C HA 0.393 4.854 4.460 0.000 0.000 0.330 77 C C 0.494 175.544 174.990 0.098 0.000 1.224 77 C CA -0.648 58.428 59.018 0.096 0.000 1.770 77 C CB 0.292 28.085 27.740 0.088 0.000 2.297 77 C HN 0.731 nan 8.230 nan 0.000 0.507 78 c N 7.095 125.759 118.600 0.107 0.000 2.520 78 c HA 0.573 5.143 4.570 0.000 0.000 0.369 78 c C 0.145 174.293 174.090 0.096 0.000 1.244 78 c CA 0.066 56.459 56.329 0.108 0.000 1.677 78 c CB -2.249 40.335 42.510 0.124 0.000 2.324 78 c HN 0.810 nan 8.230 nan 0.000 0.557 79 V N 5.134 125.095 119.914 0.079 0.000 2.925 79 V HA 0.748 4.868 4.120 0.000 0.000 0.311 79 V C -2.597 173.532 176.094 0.058 0.000 1.104 79 V CA -2.246 60.098 62.300 0.074 0.000 0.954 79 V CB 1.813 33.677 31.823 0.068 0.000 1.022 79 V HN 0.620 nan 8.190 nan 0.000 0.427 80 P HA 0.081 nan 4.420 nan 0.000 0.266 80 P C -0.464 176.856 177.300 0.033 0.000 1.193 80 P CA 0.456 63.586 63.100 0.050 0.000 0.770 80 P CB 1.296 33.035 31.700 0.065 0.000 0.836 81 Q N 1.570 121.381 119.800 0.018 0.000 2.534 81 Q HA 0.242 4.582 4.340 0.000 0.000 0.252 81 Q C 0.040 176.045 176.000 0.009 0.000 0.850 81 Q CA 0.045 55.852 55.803 0.007 0.000 0.974 81 Q CB 0.628 29.358 28.738 -0.013 0.000 1.205 81 Q HN 0.552 nan 8.270 nan 0.000 0.593 82 A N 1.670 124.495 122.820 0.008 0.000 2.267 82 A HA 0.567 4.887 4.320 0.000 0.000 0.315 82 A C -1.317 176.283 177.584 0.026 0.000 1.297 82 A CA -0.479 51.564 52.037 0.010 0.000 0.865 82 A CB 0.547 19.545 19.000 -0.004 0.000 1.165 82 A HN 0.239 nan 8.150 nan 0.000 0.513 83 L N 1.688 122.934 121.223 0.037 0.000 2.334 83 L HA 0.584 4.924 4.340 0.000 0.000 0.275 83 L C 0.350 177.253 176.870 0.055 0.000 1.036 83 L CA 0.185 55.059 54.840 0.057 0.000 0.807 83 L CB 1.389 43.488 42.059 0.066 0.000 1.231 83 L HN 0.751 nan 8.230 nan 0.000 0.438 84 E N 3.239 123.482 120.200 0.073 0.000 2.317 84 E HA 0.435 4.785 4.350 0.000 0.000 0.270 84 E C -2.489 174.159 176.600 0.080 0.000 0.885 84 E CA -1.916 54.524 56.400 0.067 0.000 0.760 84 E CB 2.189 31.927 29.700 0.063 0.000 1.227 84 E HN 0.330 nan 8.360 nan 0.000 0.434 85 P HA 0.043 nan 4.420 nan 0.000 0.270 85 P C -0.883 176.448 177.300 0.051 0.000 1.223 85 P CA -0.290 62.841 63.100 0.052 0.000 0.785 85 P CB 0.751 32.476 31.700 0.040 0.000 0.923 86 L N 3.603 124.840 121.223 0.022 0.000 2.415 86 L HA 0.479 4.819 4.340 0.000 0.000 0.268 86 L C -2.665 174.203 176.870 -0.004 0.000 0.984 86 L CA -2.484 52.354 54.840 -0.004 0.000 0.853 86 L CB 1.831 43.812 42.059 -0.131 0.000 1.215 86 L HN 0.148 nan 8.230 nan 0.000 0.419 87 P HA 0.240 nan 4.420 nan 0.000 0.271 87 P C -0.835 176.483 177.300 0.031 0.000 1.220 87 P CA 0.178 63.298 63.100 0.033 0.000 0.768 87 P CB 0.753 32.478 31.700 0.043 0.000 0.848 88 I N -0.102 120.492 120.570 0.040 0.000 3.074 88 I HA 0.655 4.825 4.170 0.000 0.000 0.310 88 I C -1.212 174.973 176.117 0.113 0.000 1.153 88 I CA -1.555 59.769 61.300 0.039 0.000 0.993 88 I CB 2.587 40.549 38.000 -0.065 0.000 1.237 88 I HN -0.071 nan 8.210 nan 0.000 0.443 89 V N 4.075 124.069 119.914 0.134 0.000 2.376 89 V HA 0.446 4.566 4.120 0.000 0.000 0.287 89 V C -1.158 175.087 176.094 0.252 0.000 1.015 89 V CA -0.416 61.973 62.300 0.148 0.000 0.834 89 V CB 0.872 32.786 31.823 0.151 0.000 1.001 89 V HN 0.711 nan 8.190 nan 0.000 0.428 90 Y N 2.858 123.177 120.300 0.030 0.000 2.462 90 Y HA 0.771 5.321 4.550 0.000 0.000 0.346 90 Y C -1.336 174.583 175.900 0.031 0.000 0.976 90 Y CA -2.291 55.885 58.100 0.125 0.000 1.044 90 Y CB 1.112 39.722 38.460 0.251 0.000 1.230 90 Y HN 0.504 nan 8.280 nan 0.000 0.455 91 Y N 2.645 122.955 120.300 0.016 0.000 2.383 91 Y HA 0.464 5.015 4.550 0.000 0.000 0.344 91 Y C -0.221 175.650 175.900 -0.048 0.000 0.986 91 Y CA -0.683 57.359 58.100 -0.097 0.000 1.175 91 Y CB 1.436 39.854 38.460 -0.071 0.000 1.152 91 Y HN 0.551 nan 8.280 nan 0.000 0.511 92 V N 5.534 125.410 119.914 -0.064 0.000 2.258 92 V HA 0.417 4.537 4.120 0.000 0.000 0.258 92 V C 0.772 176.881 176.094 0.024 0.000 1.121 92 V CA 0.582 62.878 62.300 -0.007 0.000 0.942 92 V CB -0.313 31.460 31.823 -0.084 0.000 1.170 92 V HN 1.164 nan 8.190 nan 0.000 0.487 93 G N 5.174 114.019 108.800 0.075 0.000 2.650 93 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 93 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 93 G C 0.769 175.730 174.900 0.102 0.000 1.263 93 G CA 0.588 45.725 45.100 0.061 0.000 0.960 93 G HN 0.523 nan 8.290 nan 0.000 0.548 94 R N 0.393 120.944 120.500 0.086 0.000 2.282 94 R HA 0.228 4.568 4.340 0.000 0.000 0.195 94 R C 0.415 176.823 176.300 0.179 0.000 0.909 94 R CA 0.101 56.272 56.100 0.117 0.000 1.039 94 R CB 0.068 30.398 30.300 0.050 0.000 1.015 94 R HN 0.203 nan 8.270 nan 0.000 0.513 95 K N 2.048 122.486 120.400 0.062 0.000 2.349 95 K HA 0.172 4.492 4.320 0.000 0.000 0.289 95 K C -2.534 173.882 176.600 -0.307 0.000 1.064 95 K CA -1.931 54.312 56.287 -0.074 0.000 0.947 95 K CB 1.203 33.643 32.500 -0.100 0.000 1.007 95 K HN -0.072 nan 8.250 nan 0.000 0.478 96 P HA 0.135 nan 4.420 nan 0.000 0.269 96 P C -0.521 176.426 177.300 -0.589 0.000 1.252 96 P CA 0.004 62.510 63.100 -0.992 0.000 0.780 96 P CB 0.424 31.721 31.700 -0.672 0.000 0.829 97 K N 2.501 122.512 120.400 -0.649 0.000 2.164 97 K HA 0.570 4.890 4.320 0.000 0.000 0.258 97 K C -1.129 175.233 176.600 -0.398 0.000 0.951 97 K CA -0.865 55.105 56.287 -0.528 0.000 0.844 97 K CB 1.171 33.206 32.500 -0.775 0.000 1.099 97 K HN 0.105 nan 8.250 nan 0.000 0.435 98 V N 3.484 123.278 119.914 -0.200 0.000 2.656 98 V HA 0.424 4.544 4.120 0.000 0.000 0.307 98 V C -0.716 175.398 176.094 0.034 0.000 1.051 98 V CA -0.569 61.700 62.300 -0.052 0.000 0.893 98 V CB 1.860 33.656 31.823 -0.046 0.000 0.999 98 V HN 0.863 nan 8.190 nan 0.000 0.426 99 E N 2.277 122.547 120.200 0.117 0.000 2.449 99 E HA 0.477 4.827 4.350 0.000 0.000 0.278 99 E C -1.602 175.045 176.600 0.079 0.000 0.992 99 E CA -0.897 55.574 56.400 0.118 0.000 0.807 99 E CB 2.617 32.442 29.700 0.208 0.000 1.350 99 E HN 0.497 nan 8.360 nan 0.000 0.462 100 Q N 1.682 121.516 119.800 0.056 0.000 2.368 100 Q HA 0.382 4.722 4.340 0.000 0.000 0.263 100 Q C -0.645 175.374 176.000 0.033 0.000 1.009 100 Q CA -0.384 55.442 55.803 0.038 0.000 0.818 100 Q CB 1.392 30.149 28.738 0.032 0.000 1.239 100 Q HN 0.394 nan 8.270 nan 0.000 0.464 101 L N 2.879 124.115 121.223 0.022 0.000 2.325 101 L HA 0.174 4.514 4.340 0.000 0.000 0.284 101 L C 0.636 177.527 176.870 0.035 0.000 1.089 101 L CA -0.248 54.606 54.840 0.024 0.000 0.836 101 L CB 0.237 42.306 42.059 0.015 0.000 1.184 101 L HN 0.538 nan 8.230 nan 0.000 0.444 102 S N 3.244 118.968 115.700 0.041 0.000 2.576 102 S HA 0.166 4.636 4.470 0.000 0.000 0.276 102 S C 0.466 175.105 174.600 0.064 0.000 1.339 102 S CA -0.800 57.428 58.200 0.046 0.000 1.039 102 S CB 0.729 63.952 63.200 0.037 0.000 0.902 102 S HN 0.742 nan 8.310 nan 0.000 0.516 103 N N 0.707 119.449 118.700 0.069 0.000 2.708 103 N HA -0.126 4.615 4.740 0.000 0.000 0.255 103 N C -0.211 175.370 175.510 0.120 0.000 1.046 103 N CA 0.730 53.832 53.050 0.086 0.000 0.715 103 N CB -1.000 37.532 38.487 0.075 0.000 0.895 103 N HN 0.669 nan 8.380 nan 0.000 0.545 104 M N -0.858 118.826 119.600 0.140 0.000 2.470 104 M HA 0.291 4.771 4.480 0.000 0.000 0.262 104 M C 0.678 177.189 176.300 0.352 0.000 1.211 104 M CA 0.523 55.951 55.300 0.213 0.000 1.125 104 M CB 0.620 33.268 32.600 0.081 0.000 1.480 104 M HN 0.132 nan 8.290 nan 0.000 0.541 105 I N 0.615 121.344 120.570 0.264 0.000 2.474 105 I HA 0.362 4.532 4.170 0.000 0.000 0.294 105 I C -0.470 175.733 176.117 0.143 0.000 1.005 105 I CA -0.923 60.525 61.300 0.248 0.000 1.113 105 I CB 2.740 40.881 38.000 0.235 0.000 1.289 105 I HN -0.276 nan 8.210 nan 0.000 0.436 106 V N 6.836 126.819 119.914 0.115 0.000 2.398 106 V HA 0.431 4.551 4.120 0.000 0.000 0.286 106 V C 0.643 176.755 176.094 0.029 0.000 1.026 106 V CA -0.184 62.160 62.300 0.073 0.000 0.868 106 V CB 1.324 33.197 31.823 0.082 0.000 0.982 106 V HN 0.757 nan 8.190 nan 0.000 0.443 107 R N 3.571 124.073 120.500 0.002 0.000 2.307 107 R HA 0.290 4.630 4.340 0.000 0.000 0.200 107 R C 0.401 176.669 176.300 -0.054 0.000 0.893 107 R CA 0.812 56.882 56.100 -0.050 0.000 1.042 107 R CB 0.765 31.039 30.300 -0.044 0.000 1.059 107 R HN 0.839 nan 8.270 nan 0.000 0.530 108 S N -1.345 114.341 115.700 -0.024 0.000 2.579 108 S HA 0.548 5.019 4.470 0.000 0.000 0.272 108 S C -0.493 174.100 174.600 -0.011 0.000 1.141 108 S CA -0.880 57.304 58.200 -0.027 0.000 0.843 108 S CB 2.218 65.393 63.200 -0.041 0.000 1.122 108 S HN 0.064 nan 8.310 nan 0.000 0.468 109 c N 0.913 119.501 118.600 -0.020 0.000 2.822 109 c HA 1.006 5.576 4.570 0.000 0.000 0.341 109 c C -0.799 173.268 174.090 -0.039 0.000 1.301 109 c CA -0.649 55.676 56.329 -0.007 0.000 1.706 109 c CB 1.699 44.220 42.510 0.018 0.000 2.178 109 c HN 1.204 nan 8.230 nan 0.000 0.481 110 K N -0.460 119.930 120.400 -0.016 0.000 2.597 110 K HA 0.599 4.919 4.320 0.000 0.000 0.282 110 K C -1.873 174.735 176.600 0.014 0.000 0.975 110 K CA -0.468 55.799 56.287 -0.034 0.000 0.867 110 K CB 0.339 32.820 32.500 -0.031 0.000 1.465 110 K HN 0.564 nan 8.250 nan 0.000 0.417 111 c N 1.808 120.417 118.600 0.015 0.000 2.285 111 c HA 0.735 5.305 4.570 0.000 0.000 0.335 111 c C -0.173 173.957 174.090 0.066 0.000 1.267 111 c CA 0.023 56.391 56.329 0.065 0.000 1.762 111 c CB 0.017 42.584 42.510 0.095 0.000 2.365 111 c HN 0.732 nan 8.230 nan 0.000 0.527 112 S N 0.000 115.750 115.700 0.084 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.262 58.200 0.104 0.000 1.107 112 S CB 0.000 63.250 63.200 0.083 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517