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 1xed_1_E DATA FIRST_RESID 2 DATA SEQUENCE SPIFGPEEVN SVEGNSVSIT cYYPPTSVNR HTRKYWcRQG ARGGcITLIS DATA SEQUENCE SEGYVSSKYA GRANLTNFPE NGTFVVNIAQ LSQDDSGRYK cGLGINSRGL DATA SEQUENCE SFDVSLEVLE H 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.509 174.600 -0.151 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 3 P HA 0.413 nan 4.420 nan 0.000 0.256 3 P C -0.585 176.556 177.300 -0.266 0.000 1.384 3 P CA -0.012 63.022 63.100 -0.110 0.000 0.879 3 P CB -0.282 31.460 31.700 0.071 0.000 1.403 4 I N -0.172 120.160 120.570 -0.396 0.000 2.392 4 I HA 0.324 4.494 4.170 0.001 0.000 0.295 4 I C 0.115 175.825 176.117 -0.678 0.000 0.985 4 I CA -0.468 60.678 61.300 -0.255 0.000 1.221 4 I CB 0.453 38.462 38.000 0.016 0.000 1.366 4 I HN -0.200 nan 8.210 nan 0.000 0.467 5 F N 2.678 122.521 119.950 -0.178 0.000 2.620 5 F HA 0.912 5.439 4.527 0.000 0.000 0.320 5 F C 0.705 175.974 175.800 -0.884 0.000 1.069 5 F CA -0.452 57.120 58.000 -0.713 0.000 0.953 5 F CB 2.280 41.019 39.000 -0.434 0.000 1.322 5 F HN 0.596 nan 8.300 nan 0.000 0.479 6 G N 0.123 108.211 108.800 -1.187 0.000 2.356 6 G HA2 0.389 4.350 3.960 0.001 0.000 0.281 6 G HA3 0.389 4.350 3.960 0.001 0.000 0.281 6 G C -3.268 171.521 174.900 -0.186 0.000 1.246 6 G CA -0.780 44.020 45.100 -0.500 0.000 0.889 6 G HN 0.337 nan 8.290 nan 0.000 0.486 7 P HA 0.259 nan 4.420 nan 0.000 0.286 7 P C 0.319 177.915 177.300 0.493 0.000 1.321 7 P CA 0.018 63.283 63.100 0.275 0.000 0.790 7 P CB 2.043 33.843 31.700 0.166 0.000 0.897 8 E N 2.896 123.373 120.200 0.462 0.000 2.118 8 E HA -0.158 4.192 4.350 0.001 0.000 0.195 8 E C -0.106 176.591 176.600 0.163 0.000 0.992 8 E CA 1.178 57.752 56.400 0.289 0.000 0.804 8 E CB 0.371 30.203 29.700 0.220 0.000 0.741 8 E HN 0.572 nan 8.360 nan 0.000 0.458 9 E N -0.658 119.637 120.200 0.159 0.000 2.331 9 E HA 0.389 4.739 4.350 0.001 0.000 0.275 9 E C -1.722 174.947 176.600 0.114 0.000 0.895 9 E CA -0.622 55.852 56.400 0.122 0.000 0.753 9 E CB 2.925 32.677 29.700 0.086 0.000 1.216 9 E HN -0.135 nan 8.360 nan 0.000 0.434 10 V N 2.563 122.543 119.914 0.110 0.000 2.638 10 V HA 0.402 4.522 4.120 0.001 0.000 0.306 10 V C -0.678 175.456 176.094 0.066 0.000 1.052 10 V CA -0.796 61.552 62.300 0.080 0.000 0.885 10 V CB 1.918 33.786 31.823 0.076 0.000 0.999 10 V HN 0.647 nan 8.190 nan 0.000 0.424 11 N N 1.956 120.682 118.700 0.043 0.000 2.269 11 N HA 0.760 5.500 4.740 0.001 0.000 0.304 11 N C -0.872 174.648 175.510 0.017 0.000 1.072 11 N CA -0.335 52.737 53.050 0.036 0.000 0.802 11 N CB 2.305 40.812 38.487 0.034 0.000 1.348 11 N HN 0.653 nan 8.380 nan 0.000 0.484 12 S N 0.562 116.270 115.700 0.013 0.000 2.776 12 S HA 0.619 5.090 4.470 0.001 0.000 0.292 12 S C -1.512 173.083 174.600 -0.008 0.000 1.187 12 S CA -0.467 57.730 58.200 -0.006 0.000 0.834 12 S CB 1.286 64.476 63.200 -0.017 0.000 1.199 12 S HN 0.150 nan 8.310 nan 0.000 0.514 13 V N 1.480 121.375 119.914 -0.031 0.000 2.919 13 V HA 0.506 4.626 4.120 0.001 0.000 0.316 13 V C -0.267 175.794 176.094 -0.055 0.000 1.077 13 V CA -0.881 61.393 62.300 -0.044 0.000 0.977 13 V CB 1.741 33.513 31.823 -0.085 0.000 1.039 13 V HN 0.928 nan 8.190 nan 0.000 0.441 14 E N 1.399 121.575 120.200 -0.041 0.000 2.558 14 E HA 0.260 4.610 4.350 0.001 0.000 0.255 14 E C 1.145 177.701 176.600 -0.072 0.000 0.968 14 E CA 1.221 57.606 56.400 -0.025 0.000 0.939 14 E CB 0.326 30.045 29.700 0.031 0.000 0.921 14 E HN 1.070 nan 8.360 nan 0.000 0.477 15 G N 3.490 112.262 108.800 -0.046 0.000 2.268 15 G HA2 -0.251 3.710 3.960 0.001 0.000 0.240 15 G HA3 -0.251 3.710 3.960 0.001 0.000 0.240 15 G C 0.464 175.323 174.900 -0.068 0.000 1.010 15 G CA -0.064 45.002 45.100 -0.056 0.000 0.618 15 G HN 0.515 nan 8.290 nan 0.000 0.516 16 N N 0.678 119.331 118.700 -0.078 0.000 2.294 16 N HA 0.562 5.302 4.740 0.001 0.000 0.248 16 N C 0.089 175.557 175.510 -0.069 0.000 1.300 16 N CA 0.610 53.617 53.050 -0.073 0.000 0.925 16 N CB 0.659 39.104 38.487 -0.071 0.000 1.188 16 N HN 0.294 nan 8.380 nan 0.000 0.512 17 S N -0.534 115.125 115.700 -0.069 0.000 2.568 17 S HA 0.653 5.124 4.470 0.001 0.000 0.302 17 S C -0.523 174.028 174.600 -0.081 0.000 1.082 17 S CA -0.823 57.329 58.200 -0.081 0.000 1.009 17 S CB 1.534 64.688 63.200 -0.076 0.000 1.069 17 S HN 0.371 nan 8.310 nan 0.000 0.500 18 V N -0.174 119.679 119.914 -0.102 0.000 2.823 18 V HA 0.894 5.014 4.120 0.001 0.000 0.312 18 V C -0.378 175.635 176.094 -0.135 0.000 1.072 18 V CA -0.634 61.603 62.300 -0.104 0.000 0.937 18 V CB 1.843 33.604 31.823 -0.103 0.000 1.013 18 V HN 0.689 nan 8.190 nan 0.000 0.430 19 S N 4.130 119.757 115.700 -0.123 0.000 2.669 19 S HA 0.671 5.142 4.470 0.001 0.000 0.315 19 S C -0.701 173.808 174.600 -0.152 0.000 1.106 19 S CA -0.596 57.521 58.200 -0.137 0.000 1.107 19 S CB 0.349 63.487 63.200 -0.103 0.000 0.990 19 S HN 0.637 nan 8.310 nan 0.000 0.471 20 I N 4.850 125.283 120.570 -0.228 0.000 2.304 20 I HA 0.278 4.448 4.170 0.001 0.000 0.291 20 I C 0.412 176.398 176.117 -0.220 0.000 1.018 20 I CA -0.216 60.948 61.300 -0.228 0.000 1.260 20 I CB 0.649 38.392 38.000 -0.428 0.000 1.390 20 I HN 0.440 nan 8.210 nan 0.000 0.475 21 T N 5.843 120.307 114.554 -0.149 0.000 2.758 21 T HA 0.397 4.747 4.350 0.001 0.000 0.285 21 T C -0.197 174.404 174.700 -0.166 0.000 0.981 21 T CA -0.238 61.740 62.100 -0.202 0.000 0.965 21 T CB 0.819 69.594 68.868 -0.155 0.000 0.927 21 T HN 0.565 nan 8.240 nan 0.000 0.448 22 c N 3.788 122.141 118.600 -0.410 0.000 2.417 22 c HA 0.647 5.217 4.570 0.001 0.000 0.324 22 c C -0.686 173.272 174.090 -0.220 0.000 1.240 22 c CA -1.140 55.024 56.329 -0.276 0.000 1.632 22 c CB -0.206 41.996 42.510 -0.514 0.000 2.241 22 c HN 0.793 nan 8.230 nan 0.000 0.499 23 Y N 2.056 122.294 120.300 -0.104 0.000 2.387 23 Y HA 0.655 5.205 4.550 0.001 0.000 0.336 23 Y C 0.127 176.095 175.900 0.113 0.000 1.067 23 Y CA -0.613 57.458 58.100 -0.048 0.000 1.114 23 Y CB 0.707 39.141 38.460 -0.045 0.000 1.208 23 Y HN 0.751 nan 8.280 nan 0.000 0.458 24 Y N -0.684 119.747 120.300 0.218 0.000 2.597 24 Y HA 0.748 5.298 4.550 0.000 0.000 0.340 24 Y C -3.360 172.630 175.900 0.150 0.000 1.097 24 Y CA -3.935 54.270 58.100 0.174 0.000 1.037 24 Y CB 0.764 39.319 38.460 0.159 0.000 1.305 24 Y HN 0.287 nan 8.280 nan 0.000 0.463 25 P HA 0.176 nan 4.420 nan 0.000 0.266 25 P C -2.464 174.985 177.300 0.249 0.000 1.215 25 P CA -0.848 62.379 63.100 0.212 0.000 0.763 25 P CB 0.327 32.140 31.700 0.188 0.000 0.806 26 P HA -0.029 nan 4.420 nan 0.000 0.238 26 P C 0.068 177.436 177.300 0.114 0.000 1.649 26 P CA 0.406 63.561 63.100 0.091 0.000 0.960 26 P CB -0.670 31.035 31.700 0.008 0.000 1.911 27 T N -4.173 110.473 114.554 0.153 0.000 2.927 27 T HA 0.262 4.613 4.350 0.001 0.000 0.281 27 T C 1.417 176.162 174.700 0.075 0.000 0.998 27 T CA -0.471 61.688 62.100 0.098 0.000 1.019 27 T CB 1.043 69.966 68.868 0.092 0.000 1.061 27 T HN -0.132 nan 8.240 nan 0.000 0.518 28 S N 0.621 116.353 115.700 0.054 0.000 2.382 28 S HA -0.095 4.375 4.470 0.001 0.000 0.228 28 S C 2.100 176.732 174.600 0.053 0.000 1.027 28 S CA 0.973 59.200 58.200 0.044 0.000 0.991 28 S CB -0.562 62.677 63.200 0.064 0.000 0.823 28 S HN 0.581 nan 8.310 nan 0.000 0.469 29 V N 3.003 122.950 119.914 0.054 0.000 2.237 29 V HA -0.176 3.945 4.120 0.001 0.000 0.245 29 V C 2.116 178.214 176.094 0.007 0.000 1.046 29 V CA 1.698 64.026 62.300 0.046 0.000 1.007 29 V CB -0.791 31.054 31.823 0.037 0.000 0.638 29 V HN 0.415 nan 8.190 nan 0.000 0.445 30 N N 0.354 119.050 118.700 -0.007 0.000 2.205 30 N HA -0.214 4.526 4.740 0.001 0.000 0.186 30 N C 1.858 177.261 175.510 -0.178 0.000 1.015 30 N CA 1.649 54.627 53.050 -0.120 0.000 0.862 30 N CB -0.602 37.856 38.487 -0.047 0.000 0.986 30 N HN 0.595 nan 8.380 nan 0.000 0.429 31 R N 0.466 120.929 120.500 -0.062 0.000 2.103 31 R HA -0.130 4.210 4.340 0.001 0.000 0.242 31 R C 1.449 177.564 176.300 -0.308 0.000 1.142 31 R CA 1.730 57.736 56.100 -0.157 0.000 0.960 31 R CB -0.439 29.705 30.300 -0.261 0.000 0.858 31 R HN 0.381 nan 8.270 nan 0.000 0.439 32 H N -0.972 118.072 119.070 -0.042 0.000 2.639 32 H HA 0.154 4.711 4.556 0.001 0.000 0.267 32 H C 0.290 175.564 175.328 -0.089 0.000 0.958 32 H CA 0.730 56.744 56.048 -0.056 0.000 1.221 32 H CB -0.123 29.620 29.762 -0.032 0.000 1.446 32 H HN 0.231 nan 8.280 nan 0.000 0.512 33 T N 1.732 116.278 114.554 -0.015 0.000 2.856 33 T HA 0.000 4.351 4.350 0.001 0.000 0.329 33 T C 0.772 175.400 174.700 -0.119 0.000 1.094 33 T CA -0.400 61.663 62.100 -0.062 0.000 1.112 33 T CB 0.561 69.371 68.868 -0.096 0.000 1.009 33 T HN 0.451 nan 8.240 nan 0.000 0.550 34 R N 2.394 122.844 120.500 -0.084 0.000 2.490 34 R HA 0.321 4.661 4.340 0.001 0.000 0.280 34 R C -0.631 175.560 176.300 -0.181 0.000 1.077 34 R CA -0.493 55.552 56.100 -0.092 0.000 1.065 34 R CB 0.480 30.774 30.300 -0.011 0.000 1.003 34 R HN 0.336 nan 8.270 nan 0.000 0.470 35 K N 3.477 123.696 120.400 -0.302 0.000 2.259 35 K HA 0.284 4.604 4.320 0.001 0.000 0.252 35 K C -1.062 175.380 176.600 -0.263 0.000 0.936 35 K CA -0.728 55.180 56.287 -0.633 0.000 0.810 35 K CB 1.609 33.296 32.500 -1.356 0.000 1.143 35 K HN 0.723 nan 8.250 nan 0.000 0.427 36 Y N -1.605 118.658 120.300 -0.063 0.000 2.615 36 Y HA 0.653 5.203 4.550 0.000 0.000 0.341 36 Y C -1.374 174.792 175.900 0.443 0.000 1.089 36 Y CA -1.460 56.738 58.100 0.165 0.000 1.049 36 Y CB 1.708 40.225 38.460 0.094 0.000 1.296 36 Y HN 0.659 nan 8.280 nan 0.000 0.470 37 W N 4.525 126.098 121.300 0.455 0.000 2.756 37 W HA 0.642 5.302 4.660 0.001 0.000 0.333 37 W C -1.882 174.853 176.519 0.359 0.000 1.025 37 W CA -1.328 56.257 57.345 0.400 0.000 1.246 37 W CB 1.785 31.439 29.460 0.324 0.000 1.358 37 W HN 1.128 nan 8.180 nan 0.000 0.444 38 c N 3.883 122.444 118.600 -0.065 0.000 2.971 38 c HA 0.805 5.375 4.570 0.001 0.000 0.310 38 c C -0.466 173.401 174.090 -0.372 0.000 1.285 38 c CA -1.105 55.119 56.329 -0.175 0.000 1.593 38 c CB 1.936 44.392 42.510 -0.089 0.000 2.076 38 c HN 0.819 nan 8.230 nan 0.000 0.472 39 R N 0.896 121.184 120.500 -0.353 0.000 2.338 39 R HA 0.440 4.780 4.340 0.001 0.000 0.317 39 R C -0.482 175.580 176.300 -0.396 0.000 0.968 39 R CA -0.096 55.645 56.100 -0.598 0.000 0.849 39 R CB 0.837 30.784 30.300 -0.588 0.000 1.128 39 R HN 0.889 nan 8.270 nan 0.000 0.448 40 Q N 2.026 121.590 119.800 -0.393 0.000 2.286 40 Q HA 0.194 4.534 4.340 0.001 0.000 0.267 40 Q C 0.277 176.150 176.000 -0.212 0.000 1.028 40 Q CA -0.111 55.545 55.803 -0.243 0.000 0.901 40 Q CB 1.494 30.113 28.738 -0.198 0.000 1.183 40 Q HN 0.764 nan 8.270 nan 0.000 0.392 41 G N 1.165 109.870 108.800 -0.157 0.000 2.483 41 G HA2 0.282 4.243 3.960 0.001 0.000 0.248 41 G HA3 0.282 4.243 3.960 0.001 0.000 0.248 41 G C 0.772 175.612 174.900 -0.099 0.000 1.248 41 G CA -0.091 44.935 45.100 -0.123 0.000 0.838 41 G HN 0.783 nan 8.290 nan 0.000 0.566 42 A N 1.351 124.122 122.820 -0.082 0.000 2.131 42 A HA 0.206 4.527 4.320 0.001 0.000 0.220 42 A C 2.477 180.029 177.584 -0.054 0.000 1.158 42 A CA 2.655 54.654 52.037 -0.063 0.000 0.665 42 A CB -0.325 18.645 19.000 -0.049 0.000 0.795 42 A HN 1.125 nan 8.150 nan 0.000 0.460 43 R N -1.537 118.929 120.500 -0.055 0.000 2.756 43 R HA 0.463 4.804 4.340 0.001 0.000 0.170 43 R C 1.654 177.921 176.300 -0.055 0.000 0.800 43 R CA 1.034 57.105 56.100 -0.048 0.000 1.052 43 R CB -1.270 29.006 30.300 -0.040 0.000 1.437 43 R HN 0.881 nan 8.270 nan 0.000 0.607 44 G N 0.165 108.929 108.800 -0.061 0.000 2.518 44 G HA2 0.360 4.320 3.960 0.001 0.000 0.284 44 G HA3 0.360 4.320 3.960 0.001 0.000 0.284 44 G C 1.112 175.966 174.900 -0.078 0.000 1.362 44 G CA 0.327 45.387 45.100 -0.067 0.000 1.065 44 G HN 0.859 nan 8.290 nan 0.000 0.561 45 G N -2.005 106.743 108.800 -0.086 0.000 3.372 45 G HA2 0.330 4.290 3.960 0.001 0.000 0.178 45 G HA3 0.330 4.290 3.960 0.001 0.000 0.178 45 G C -0.410 174.419 174.900 -0.118 0.000 1.817 45 G CA 0.448 45.490 45.100 -0.095 0.000 0.996 45 G HN 0.874 nan 8.290 nan 0.000 0.559 46 c N 0.199 118.717 118.600 -0.136 0.000 2.340 46 c HA 0.679 5.250 4.570 0.001 0.000 0.323 46 c C -0.803 173.183 174.090 -0.174 0.000 1.260 46 c CA -0.980 55.253 56.329 -0.161 0.000 1.464 46 c CB -0.519 41.898 42.510 -0.154 0.000 2.156 46 c HN 0.335 nan 8.230 nan 0.000 0.476 47 I N 5.045 125.516 120.570 -0.166 0.000 2.325 47 I HA 0.240 4.410 4.170 0.001 0.000 0.291 47 I C 1.038 177.079 176.117 -0.126 0.000 1.019 47 I CA 0.576 61.789 61.300 -0.145 0.000 1.302 47 I CB 1.413 39.346 38.000 -0.111 0.000 1.401 47 I HN 0.612 nan 8.210 nan 0.000 0.485 48 T N 7.407 121.882 114.554 -0.133 0.000 2.908 48 T HA 0.130 4.480 4.350 0.001 0.000 0.301 48 T C 1.483 176.238 174.700 0.090 0.000 1.019 48 T CA 0.213 62.285 62.100 -0.046 0.000 1.152 48 T CB 0.407 69.195 68.868 -0.134 0.000 0.966 48 T HN 0.412 nan 8.240 nan 0.000 0.540 49 L N 3.047 124.342 121.223 0.120 0.000 2.500 49 L HA 0.543 4.883 4.340 0.001 0.000 0.219 49 L C 0.645 177.590 176.870 0.124 0.000 1.057 49 L CA 0.295 55.129 54.840 -0.010 0.000 0.854 49 L CB 0.369 42.197 42.059 -0.385 0.000 1.078 49 L HN 0.550 nan 8.230 nan 0.000 0.480 50 I N -0.346 120.415 120.570 0.318 0.000 2.753 50 I HA 0.248 4.419 4.170 0.001 0.000 0.291 50 I C -1.227 175.098 176.117 0.347 0.000 1.425 50 I CA -0.265 61.230 61.300 0.325 0.000 1.039 50 I CB 2.190 40.374 38.000 0.307 0.000 1.349 50 I HN -0.003 nan 8.210 nan 0.000 0.430 51 S N 2.984 118.850 115.700 0.277 0.000 2.599 51 S HA 0.432 4.902 4.470 0.001 0.000 0.287 51 S C 0.688 175.351 174.600 0.106 0.000 1.105 51 S CA 0.050 58.370 58.200 0.200 0.000 0.899 51 S CB 1.721 65.032 63.200 0.186 0.000 1.100 51 S HN 0.793 nan 8.310 nan 0.000 0.482 52 S N 0.577 116.285 115.700 0.014 0.000 2.399 52 S HA -0.114 4.356 4.470 0.001 0.000 0.231 52 S C 1.055 175.656 174.600 0.001 0.000 1.022 52 S CA 1.065 59.247 58.200 -0.030 0.000 0.983 52 S CB -0.846 62.276 63.200 -0.129 0.000 0.803 52 S HN 0.832 nan 8.310 nan 0.000 0.480 53 E N 0.986 121.199 120.200 0.021 0.000 2.482 53 E HA 0.245 4.595 4.350 0.001 0.000 0.196 53 E C 1.424 178.053 176.600 0.049 0.000 1.047 53 E CA 0.362 56.778 56.400 0.027 0.000 0.869 53 E CB -0.155 29.561 29.700 0.026 0.000 0.836 53 E HN 0.761 nan 8.360 nan 0.000 0.520 54 G N 0.595 109.439 108.800 0.073 0.000 2.624 54 G HA2 -0.243 3.717 3.960 0.001 0.000 0.190 54 G HA3 -0.243 3.717 3.960 0.001 0.000 0.190 54 G C -0.225 174.739 174.900 0.106 0.000 1.008 54 G CA -0.403 44.742 45.100 0.074 0.000 0.731 54 G HN 0.266 nan 8.290 nan 0.000 0.478 55 Y N 1.783 122.103 120.300 0.034 0.000 2.497 55 Y HA 0.463 5.013 4.550 0.001 0.000 0.334 55 Y C -0.086 175.851 175.900 0.061 0.000 1.199 55 Y CA 0.372 58.495 58.100 0.038 0.000 1.425 55 Y CB 1.141 39.618 38.460 0.029 0.000 1.291 55 Y HN 0.244 nan 8.280 nan 0.000 0.562 56 V N 5.998 125.458 119.914 -0.757 0.000 2.559 56 V HA 0.126 4.247 4.120 0.001 0.000 0.289 56 V C -0.209 175.486 176.094 -0.665 0.000 1.036 56 V CA -1.081 60.944 62.300 -0.459 0.000 0.887 56 V CB 1.198 32.937 31.823 -0.141 0.000 1.022 56 V HN 0.885 nan 8.190 nan 0.000 0.442 57 S N 2.927 118.329 115.700 -0.498 0.000 2.559 57 S HA 0.029 4.499 4.470 0.001 0.000 0.282 57 S C 1.733 176.296 174.600 -0.061 0.000 1.336 57 S CA 0.459 58.528 58.200 -0.219 0.000 1.037 57 S CB 0.931 64.119 63.200 -0.019 0.000 0.853 57 S HN 1.286 nan 8.310 nan 0.000 0.523 58 S N 3.164 118.857 115.700 -0.011 0.000 2.419 58 S HA -0.065 4.405 4.470 0.001 0.000 0.233 58 S C 1.728 176.382 174.600 0.089 0.000 1.016 58 S CA 1.109 59.326 58.200 0.029 0.000 0.974 58 S CB -0.764 62.456 63.200 0.034 0.000 0.786 58 S HN 0.947 nan 8.310 nan 0.000 0.492 59 K N -0.129 120.360 120.400 0.147 0.000 2.458 59 K HA 0.349 4.669 4.320 0.001 0.000 0.194 59 K C 1.010 177.832 176.600 0.369 0.000 1.024 59 K CA 0.198 56.613 56.287 0.213 0.000 1.108 59 K CB -1.068 31.564 32.500 0.220 0.000 0.846 59 K HN 0.791 nan 8.250 nan 0.000 0.518 60 Y N -1.204 119.123 120.300 0.044 0.000 2.441 60 Y HA 0.378 4.929 4.550 0.001 0.000 0.266 60 Y C 1.300 177.207 175.900 0.011 0.000 1.093 60 Y CA -0.438 57.691 58.100 0.048 0.000 1.246 60 Y CB 1.060 39.569 38.460 0.081 0.000 1.262 60 Y HN 0.262 nan 8.280 nan 0.000 0.518 61 A N 0.893 123.795 122.820 0.136 0.000 2.573 61 A HA 0.307 4.628 4.320 0.001 0.000 0.250 61 A C 1.565 179.167 177.584 0.029 0.000 1.049 61 A CA 1.392 53.459 52.037 0.050 0.000 0.767 61 A CB -1.000 18.008 19.000 0.014 0.000 0.965 61 A HN 1.004 nan 8.150 nan 0.000 0.514 62 G N 2.311 111.120 108.800 0.015 0.000 2.225 62 G HA2 -0.336 3.624 3.960 0.001 0.000 0.254 62 G HA3 -0.336 3.624 3.960 0.001 0.000 0.254 62 G C 0.884 175.773 174.900 -0.018 0.000 0.988 62 G CA 0.899 45.998 45.100 -0.001 0.000 0.625 62 G HN 1.675 nan 8.290 nan 0.000 0.527 63 R N -0.448 120.031 120.500 -0.036 0.000 2.535 63 R HA 0.760 5.100 4.340 0.001 0.000 0.323 63 R C 0.508 176.728 176.300 -0.133 0.000 0.979 63 R CA 0.826 56.874 56.100 -0.086 0.000 1.120 63 R CB 0.607 30.839 30.300 -0.114 0.000 1.306 63 R HN 1.239 nan 8.270 nan 0.000 0.540 64 A N 1.221 123.995 122.820 -0.078 0.000 2.566 64 A HA 0.662 4.982 4.320 0.001 0.000 0.292 64 A C -1.643 175.953 177.584 0.019 0.000 1.112 64 A CA -0.845 51.156 52.037 -0.060 0.000 0.707 64 A CB 1.625 20.601 19.000 -0.041 0.000 1.302 64 A HN 0.511 nan 8.150 nan 0.000 0.409 65 N N -0.895 117.817 118.700 0.021 0.000 2.708 65 N HA 0.641 5.381 4.740 0.001 0.000 0.257 65 N C -1.639 173.906 175.510 0.059 0.000 1.373 65 N CA -0.635 52.441 53.050 0.043 0.000 0.843 65 N CB 1.584 40.085 38.487 0.023 0.000 1.503 65 N HN 0.811 nan 8.380 nan 0.000 0.504 66 L N 0.163 121.434 121.223 0.079 0.000 2.439 66 L HA 0.693 5.033 4.340 0.001 0.000 0.270 66 L C -1.449 175.471 176.870 0.084 0.000 0.972 66 L CA -0.125 54.788 54.840 0.121 0.000 0.836 66 L CB 1.967 44.119 42.059 0.155 0.000 1.255 66 L HN 0.823 nan 8.230 nan 0.000 0.404 67 T N 3.337 117.961 114.554 0.117 0.000 2.856 67 T HA 0.336 4.687 4.350 0.001 0.000 0.283 67 T C -0.704 173.965 174.700 -0.053 0.000 1.008 67 T CA -0.521 61.558 62.100 -0.035 0.000 0.997 67 T CB 1.550 70.397 68.868 -0.036 0.000 0.992 67 T HN 0.609 nan 8.240 nan 0.000 0.454 68 N N 1.454 119.990 118.700 -0.272 0.000 2.399 68 N HA 0.456 5.196 4.740 0.001 0.000 0.295 68 N C -1.449 173.787 175.510 -0.456 0.000 1.048 68 N CA -0.572 52.399 53.050 -0.131 0.000 0.886 68 N CB 0.752 39.190 38.487 -0.083 0.000 1.185 68 N HN 0.401 nan 8.380 nan 0.000 0.487 69 F N 4.054 124.064 119.950 0.100 0.000 2.550 69 F HA 0.385 4.912 4.527 0.000 0.000 0.348 69 F C -1.771 174.032 175.800 0.006 0.000 1.219 69 F CA -1.639 56.373 58.000 0.019 0.000 1.203 69 F CB 1.696 40.671 39.000 -0.041 0.000 1.436 69 F HN 0.475 nan 8.300 nan 0.000 0.541 70 P HA -0.184 nan 4.420 nan 0.000 0.217 70 P C 1.773 179.096 177.300 0.038 0.000 1.148 70 P CA 2.158 65.313 63.100 0.092 0.000 0.828 70 P CB 0.269 31.978 31.700 0.015 0.000 0.783 71 E N 0.073 120.302 120.200 0.048 0.000 2.077 71 E HA -0.229 4.121 4.350 0.001 0.000 0.193 71 E C 1.803 178.402 176.600 -0.002 0.000 0.989 71 E CA 1.606 58.023 56.400 0.029 0.000 0.800 71 E CB -1.652 28.077 29.700 0.048 0.000 0.746 71 E HN 0.298 nan 8.360 nan 0.000 0.452 72 N N -0.739 117.957 118.700 -0.007 0.000 2.424 72 N HA 0.158 4.898 4.740 0.001 0.000 0.178 72 N C 1.230 176.618 175.510 -0.203 0.000 1.060 72 N CA 0.993 53.992 53.050 -0.086 0.000 0.901 72 N CB 0.870 39.284 38.487 -0.122 0.000 0.979 72 N HN 0.640 nan 8.380 nan 0.000 0.451 73 G N 1.200 109.827 108.800 -0.289 0.000 2.289 73 G HA2 -0.239 3.722 3.960 0.001 0.000 0.280 73 G HA3 -0.239 3.722 3.960 0.001 0.000 0.280 73 G C 0.000 174.253 174.900 -1.079 0.000 1.089 73 G CA 0.837 45.480 45.100 -0.763 0.000 0.939 73 G HN 0.578 nan 8.290 nan 0.000 0.499 74 T N -2.487 111.724 114.554 -0.573 0.000 2.821 74 T HA 0.859 5.209 4.350 0.001 0.000 0.306 74 T C -0.643 174.283 174.700 0.376 0.000 1.313 74 T CA -0.394 61.548 62.100 -0.263 0.000 1.012 74 T CB 2.618 71.123 68.868 -0.606 0.000 1.298 74 T HN 1.699 nan 8.240 nan 0.000 0.502 75 F N -0.575 119.471 119.950 0.160 0.000 2.619 75 F HA 0.840 5.367 4.527 0.000 0.000 0.308 75 F C -1.904 173.977 175.800 0.135 0.000 1.097 75 F CA -1.379 56.763 58.000 0.237 0.000 0.953 75 F CB 1.314 40.427 39.000 0.188 0.000 1.287 75 F HN 0.515 nan 8.300 nan 0.000 0.446 76 V N 3.070 123.176 119.914 0.319 0.000 2.495 76 V HA 0.619 4.740 4.120 0.001 0.000 0.298 76 V C -0.680 175.461 176.094 0.078 0.000 1.031 76 V CA -0.930 61.422 62.300 0.085 0.000 0.871 76 V CB 1.628 33.520 31.823 0.115 0.000 0.988 76 V HN 0.779 nan 8.190 nan 0.000 0.432 77 V N 4.389 124.239 119.914 -0.106 0.000 2.347 77 V HA 0.403 4.523 4.120 0.001 0.000 0.280 77 V C -0.071 175.882 176.094 -0.234 0.000 1.021 77 V CA -0.610 61.577 62.300 -0.189 0.000 0.847 77 V CB 1.202 32.717 31.823 -0.513 0.000 0.990 77 V HN 0.940 nan 8.190 nan 0.000 0.444 78 N N 5.049 123.665 118.700 -0.141 0.000 2.408 78 N HA 0.697 5.437 4.740 0.001 0.000 0.280 78 N C -1.101 174.306 175.510 -0.171 0.000 1.002 78 N CA -0.572 52.394 53.050 -0.139 0.000 0.907 78 N CB 1.885 40.329 38.487 -0.072 0.000 1.161 78 N HN 0.564 nan 8.380 nan 0.000 0.488 79 I N 1.884 122.330 120.570 -0.207 0.000 2.439 79 I HA 0.517 4.687 4.170 0.001 0.000 0.285 79 I C -0.165 175.837 176.117 -0.190 0.000 1.021 79 I CA -0.638 60.508 61.300 -0.256 0.000 1.091 79 I CB 1.692 39.507 38.000 -0.310 0.000 1.242 79 I HN 0.477 nan 8.210 nan 0.000 0.439 80 A N 4.337 127.052 122.820 -0.175 0.000 2.284 80 A HA 0.570 4.890 4.320 0.001 0.000 0.317 80 A C 0.097 177.611 177.584 -0.116 0.000 1.120 80 A CA -0.461 51.504 52.037 -0.121 0.000 0.900 80 A CB 0.593 19.538 19.000 -0.090 0.000 1.319 80 A HN 0.792 nan 8.150 nan 0.000 0.494 81 Q N -0.833 118.920 119.800 -0.079 0.000 2.423 81 Q HA -0.187 4.153 4.340 0.001 0.000 0.332 81 Q C -0.844 175.122 176.000 -0.056 0.000 1.355 81 Q CA 0.330 56.098 55.803 -0.058 0.000 0.947 81 Q CB -1.812 26.897 28.738 -0.048 0.000 1.189 81 Q HN 0.503 nan 8.270 nan 0.000 0.418 82 L N 1.113 122.301 121.223 -0.058 0.000 2.456 82 L HA 0.142 4.482 4.340 0.001 0.000 0.272 82 L C 0.982 177.851 176.870 -0.002 0.000 1.189 82 L CA 0.336 55.154 54.840 -0.036 0.000 0.846 82 L CB 0.617 42.655 42.059 -0.035 0.000 1.111 82 L HN 0.369 nan 8.230 nan 0.000 0.475 83 S N 0.930 116.647 115.700 0.027 0.000 2.638 83 S HA 0.222 4.692 4.470 0.001 0.000 0.302 83 S C 0.356 174.994 174.600 0.064 0.000 1.096 83 S CA -0.860 57.367 58.200 0.044 0.000 0.953 83 S CB 1.804 65.034 63.200 0.051 0.000 1.107 83 S HN 0.683 nan 8.310 nan 0.000 0.503 84 Q N 0.325 120.162 119.800 0.062 0.000 2.181 84 Q HA -0.205 4.135 4.340 0.001 0.000 0.205 84 Q C 0.675 176.727 176.000 0.087 0.000 0.980 84 Q CA 1.952 57.797 55.803 0.069 0.000 0.862 84 Q CB -0.364 28.409 28.738 0.059 0.000 0.905 84 Q HN 0.773 nan 8.270 nan 0.000 0.429 85 D N 0.617 121.071 120.400 0.090 0.000 2.311 85 D HA -0.149 4.491 4.640 0.001 0.000 0.212 85 D C 0.772 177.167 176.300 0.158 0.000 0.972 85 D CA 0.865 54.929 54.000 0.106 0.000 0.887 85 D CB -0.023 40.838 40.800 0.102 0.000 0.915 85 D HN 0.389 nan 8.370 nan 0.000 0.497 86 D N 0.316 120.822 120.400 0.177 0.000 2.347 86 D HA -0.001 4.640 4.640 0.001 0.000 0.213 86 D C 0.334 176.825 176.300 0.318 0.000 0.985 86 D CA 0.224 54.387 54.000 0.272 0.000 0.879 86 D CB 0.196 41.115 40.800 0.198 0.000 0.919 86 D HN -0.060 nan 8.370 nan 0.000 0.526 87 S N 0.314 116.140 115.700 0.211 0.000 2.537 87 S HA 0.452 4.922 4.470 0.001 0.000 0.286 87 S C 0.732 175.463 174.600 0.219 0.000 1.299 87 S CA 0.116 58.436 58.200 0.199 0.000 1.067 87 S CB 1.286 64.559 63.200 0.122 0.000 0.864 87 S HN 0.415 nan 8.310 nan 0.000 0.494 88 G N 2.713 111.675 108.800 0.270 0.000 2.333 88 G HA2 0.331 4.291 3.960 0.001 0.000 0.288 88 G HA3 0.331 4.291 3.960 0.001 0.000 0.288 88 G C -1.843 173.137 174.900 0.134 0.000 1.286 88 G CA -1.114 44.059 45.100 0.122 0.000 0.865 88 G HN 0.577 nan 8.290 nan 0.000 0.506 89 R N -0.395 120.023 120.500 -0.138 0.000 2.393 89 R HA 0.693 5.034 4.340 0.001 0.000 0.310 89 R C -1.231 174.833 176.300 -0.393 0.000 0.968 89 R CA -0.463 55.576 56.100 -0.102 0.000 0.867 89 R CB 1.453 31.687 30.300 -0.111 0.000 1.124 89 R HN 0.515 nan 8.270 nan 0.000 0.450 90 Y N 0.415 120.589 120.300 -0.210 0.000 2.698 90 Y HA 0.532 5.083 4.550 0.001 0.000 0.332 90 Y C -0.287 175.399 175.900 -0.357 0.000 1.119 90 Y CA -1.101 56.716 58.100 -0.472 0.000 1.109 90 Y CB 1.816 39.629 38.460 -1.078 0.000 1.308 90 Y HN 0.213 nan 8.280 nan 0.000 0.499 91 K N 0.802 121.067 120.400 -0.226 0.000 2.523 91 K HA 0.651 4.971 4.320 0.001 0.000 0.257 91 K C -1.826 174.894 176.600 0.200 0.000 0.932 91 K CA -0.732 55.575 56.287 0.034 0.000 0.812 91 K CB 2.223 34.780 32.500 0.094 0.000 1.326 91 K HN 0.785 nan 8.250 nan 0.000 0.433 92 c N -0.248 118.557 118.600 0.342 0.000 2.417 92 c HA 1.007 5.578 4.570 0.001 0.000 0.324 92 c C 0.475 174.619 174.090 0.090 0.000 1.240 92 c CA -0.452 56.106 56.329 0.381 0.000 1.632 92 c CB 0.312 43.081 42.510 0.431 0.000 2.241 92 c HN 0.967 nan 8.230 nan 0.000 0.499 93 G N 1.846 110.382 108.800 -0.441 0.000 2.606 93 G HA2 0.677 4.637 3.960 0.001 0.000 0.300 93 G HA3 0.677 4.637 3.960 0.001 0.000 0.300 93 G C -1.815 172.672 174.900 -0.689 0.000 1.360 93 G CA -0.934 43.836 45.100 -0.550 0.000 0.783 93 G HN 0.886 nan 8.290 nan 0.000 0.484 94 L N -0.004 121.068 121.223 -0.251 0.000 2.341 94 L HA 0.770 5.110 4.340 0.001 0.000 0.267 94 L C 1.137 178.069 176.870 0.104 0.000 1.009 94 L CA -0.069 54.686 54.840 -0.141 0.000 0.819 94 L CB 1.460 43.425 42.059 -0.156 0.000 1.323 94 L HN 1.479 nan 8.230 nan 0.000 0.425 95 G N 1.689 110.540 108.800 0.084 0.000 2.514 95 G HA2 -0.262 3.698 3.960 0.001 0.000 0.265 95 G HA3 -0.262 3.698 3.960 0.001 0.000 0.265 95 G C -0.621 174.372 174.900 0.156 0.000 1.150 95 G CA -0.398 44.764 45.100 0.104 0.000 0.959 95 G HN 0.397 nan 8.290 nan 0.000 0.556 96 I N 2.463 123.081 120.570 0.080 0.000 2.325 96 I HA 0.304 4.474 4.170 0.001 0.000 0.291 96 I C 1.307 177.353 176.117 -0.118 0.000 1.019 96 I CA -0.222 61.058 61.300 -0.032 0.000 1.302 96 I CB 1.143 39.118 38.000 -0.042 0.000 1.401 96 I HN 0.510 nan 8.210 nan 0.000 0.485 97 N N 3.071 121.492 118.700 -0.465 0.000 2.161 97 N HA -0.342 4.399 4.740 0.001 0.000 0.199 97 N C 1.878 177.239 175.510 -0.249 0.000 0.990 97 N CA 2.327 54.924 53.050 -0.755 0.000 0.902 97 N CB -0.414 37.673 38.487 -0.666 0.000 1.074 97 N HN 0.772 nan 8.380 nan 0.000 0.556 98 S N -0.685 114.917 115.700 -0.165 0.000 2.402 98 S HA -0.051 4.419 4.470 0.001 0.000 0.229 98 S C 2.058 176.643 174.600 -0.025 0.000 1.021 98 S CA 1.293 59.444 58.200 -0.081 0.000 0.974 98 S CB -0.811 62.342 63.200 -0.080 0.000 0.800 98 S HN 0.535 nan 8.310 nan 0.000 0.484 99 R N 1.445 121.942 120.500 -0.006 0.000 2.388 99 R HA 0.164 4.504 4.340 0.001 0.000 0.233 99 R C 2.053 178.381 176.300 0.048 0.000 1.156 99 R CA 1.648 57.763 56.100 0.025 0.000 1.036 99 R CB -2.259 28.065 30.300 0.041 0.000 0.847 99 R HN 1.599 nan 8.270 nan 0.000 0.483 100 G N -1.764 107.074 108.800 0.063 0.000 2.175 100 G HA2 -0.183 3.777 3.960 0.001 0.000 0.265 100 G HA3 -0.183 3.777 3.960 0.001 0.000 0.265 100 G C 0.443 175.396 174.900 0.089 0.000 0.979 100 G CA 0.364 45.505 45.100 0.068 0.000 0.663 100 G HN 0.770 nan 8.290 nan 0.000 0.533 101 L N 2.634 123.929 121.223 0.119 0.000 2.480 101 L HA 0.605 4.945 4.340 0.001 0.000 0.243 101 L C 0.877 177.818 176.870 0.118 0.000 1.315 101 L CA 0.424 55.323 54.840 0.097 0.000 1.231 101 L CB -0.499 41.611 42.059 0.085 0.000 1.444 101 L HN 0.573 nan 8.230 nan 0.000 0.409 102 S N 0.305 116.080 115.700 0.125 0.000 2.851 102 S HA 0.735 5.205 4.470 0.001 0.000 0.313 102 S C -0.903 173.810 174.600 0.189 0.000 1.163 102 S CA -0.763 57.530 58.200 0.155 0.000 0.850 102 S CB 1.865 65.201 63.200 0.227 0.000 1.245 102 S HN 0.118 nan 8.310 nan 0.000 0.558 103 F N 1.056 121.030 119.950 0.040 0.000 2.588 103 F HA 0.455 4.982 4.527 0.000 0.000 0.318 103 F C -1.833 174.014 175.800 0.077 0.000 1.155 103 F CA -0.655 57.362 58.000 0.029 0.000 0.967 103 F CB 1.516 40.531 39.000 0.024 0.000 1.236 103 F HN 0.562 nan 8.300 nan 0.000 0.455 104 D N 5.254 125.287 120.400 -0.612 0.000 2.348 104 D HA 0.397 5.037 4.640 0.001 0.000 0.253 104 D C -0.588 175.479 176.300 -0.388 0.000 1.161 104 D CA 0.329 54.093 54.000 -0.393 0.000 0.876 104 D CB 1.868 42.482 40.800 -0.310 0.000 1.160 104 D HN 0.235 nan 8.370 nan 0.000 0.459 105 V N 1.566 121.469 119.914 -0.019 0.000 2.487 105 V HA 0.312 4.432 4.120 0.001 0.000 0.298 105 V C 0.184 176.394 176.094 0.193 0.000 1.028 105 V CA -0.810 61.592 62.300 0.170 0.000 0.860 105 V CB 1.930 34.020 31.823 0.444 0.000 0.991 105 V HN 0.471 nan 8.190 nan 0.000 0.427 106 S N 4.756 120.552 115.700 0.161 0.000 2.429 106 S HA 0.693 5.163 4.470 0.001 0.000 0.302 106 S C -0.890 173.832 174.600 0.203 0.000 1.115 106 S CA -0.439 57.861 58.200 0.167 0.000 1.095 106 S CB 0.727 63.982 63.200 0.091 0.000 0.987 106 S HN 0.592 nan 8.310 nan 0.000 0.474 107 L N 4.579 125.962 121.223 0.267 0.000 2.322 107 L HA 0.767 5.107 4.340 0.001 0.000 0.281 107 L C -0.734 176.243 176.870 0.178 0.000 1.014 107 L CA -0.111 54.856 54.840 0.212 0.000 0.815 107 L CB 1.711 43.887 42.059 0.196 0.000 1.247 107 L HN 0.647 nan 8.230 nan 0.000 0.421 108 E N 3.126 123.397 120.200 0.118 0.000 2.244 108 E HA 0.581 4.931 4.350 0.001 0.000 0.260 108 E C -1.718 174.924 176.600 0.071 0.000 0.884 108 E CA -0.357 56.100 56.400 0.095 0.000 0.777 108 E CB 1.739 31.484 29.700 0.074 0.000 1.197 108 E HN 0.389 nan 8.360 nan 0.000 0.416 109 V N 5.392 125.349 119.914 0.072 0.000 2.384 109 V HA 0.430 4.550 4.120 0.001 0.000 0.287 109 V C -0.063 176.059 176.094 0.047 0.000 1.020 109 V CA -0.812 61.519 62.300 0.051 0.000 0.850 109 V CB 1.079 32.934 31.823 0.054 0.000 0.987 109 V HN 0.609 nan 8.190 nan 0.000 0.436 110 L N 3.650 124.895 121.223 0.035 0.000 2.350 110 L HA 0.454 4.794 4.340 0.001 0.000 0.275 110 L C 0.629 177.528 176.870 0.049 0.000 1.099 110 L CA -0.425 54.439 54.840 0.040 0.000 0.808 110 L CB 0.868 42.947 42.059 0.034 0.000 1.149 110 L HN 0.616 nan 8.230 nan 0.000 0.442 111 E N 1.110 121.345 120.200 0.059 0.000 2.413 111 E HA 0.010 4.360 4.350 0.001 0.000 0.263 111 E C -0.306 176.369 176.600 0.124 0.000 1.015 111 E CA 0.069 56.517 56.400 0.079 0.000 0.916 111 E CB 0.564 30.302 29.700 0.063 0.000 0.947 111 E HN 0.463 nan 8.360 nan 0.000 0.440 112 H N 0.000 119.078 119.070 0.013 0.000 2.539 112 H HA 0.000 4.556 4.556 0.001 0.000 0.296 112 H CA 0.000 56.054 56.048 0.010 0.000 1.023 112 H CB 0.000 29.767 29.762 0.008 0.000 1.292 112 H HN 0.000 nan 8.280 nan 0.000 0.496