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 2d04_1_G DATA FIRST_RESID 1 DATA SEQUENCE DSVLLSGQTL YAGHSLTSGS YTLTIQNNcN LVKYQHGRQI WASDTDGQGS DATA SEQUENCE QcRLTLRSDG NLIIYDDNNM VVWGSDCWGN NGTYALVLQQ DGLFVIYGPV DATA SEQUENCE LWPLGLNGCR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.824 40.800 0.040 0.000 0.688 2 S N -0.341 115.390 115.700 0.052 0.000 2.540 2 S HA 0.396 4.866 4.470 -0.001 0.000 0.218 2 S C 0.504 175.145 174.600 0.068 0.000 0.977 2 S CA -0.112 58.126 58.200 0.064 0.000 0.918 2 S CB 0.395 63.637 63.200 0.070 0.000 0.806 2 S HN 0.225 nan 8.310 nan 0.000 0.496 3 V N 1.604 121.556 119.914 0.062 0.000 2.960 3 V HA 0.724 4.844 4.120 -0.001 0.000 0.315 3 V C -0.951 175.182 176.094 0.064 0.000 1.087 3 V CA -0.993 61.350 62.300 0.072 0.000 0.982 3 V CB 1.892 33.757 31.823 0.071 0.000 1.039 3 V HN 0.436 nan 8.190 nan 0.000 0.437 4 L N 3.537 124.804 121.223 0.072 0.000 2.436 4 L HA 0.710 5.049 4.340 -0.001 0.000 0.268 4 L C -1.237 175.683 176.870 0.083 0.000 0.974 4 L CA 0.042 54.919 54.840 0.062 0.000 0.826 4 L CB 1.608 43.690 42.059 0.038 0.000 1.291 4 L HN 0.555 nan 8.230 nan 0.000 0.406 5 L N 2.426 123.696 121.223 0.079 0.000 2.332 5 L HA 0.581 4.920 4.340 -0.001 0.000 0.269 5 L C 0.603 177.534 176.870 0.102 0.000 1.016 5 L CA -0.978 53.921 54.840 0.098 0.000 0.809 5 L CB 1.684 43.791 42.059 0.079 0.000 1.280 5 L HN 0.591 nan 8.230 nan 0.000 0.447 6 S N 0.750 116.534 115.700 0.140 0.000 2.563 6 S HA 0.212 4.681 4.470 -0.001 0.000 0.294 6 S C 1.033 175.693 174.600 0.100 0.000 1.279 6 S CA 0.847 59.137 58.200 0.150 0.000 1.069 6 S CB 0.391 63.721 63.200 0.215 0.000 0.828 6 S HN 1.045 nan 8.310 nan 0.000 0.497 7 G N 2.671 111.522 108.800 0.085 0.000 2.253 7 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.251 7 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.251 7 G C -0.079 174.850 174.900 0.048 0.000 0.998 7 G CA 0.251 45.389 45.100 0.063 0.000 0.621 7 G HN 0.690 nan 8.290 nan 0.000 0.524 8 Q N 0.102 119.931 119.800 0.047 0.000 2.193 8 Q HA 0.719 5.058 4.340 -0.001 0.000 0.246 8 Q C -0.688 175.303 176.000 -0.014 0.000 0.959 8 Q CA -0.304 55.515 55.803 0.027 0.000 0.904 8 Q CB 1.596 30.357 28.738 0.038 0.000 1.238 8 Q HN 0.156 nan 8.270 nan 0.000 0.469 9 T N 1.045 115.555 114.554 -0.073 0.000 2.912 9 T HA 0.414 4.763 4.350 -0.001 0.000 0.299 9 T C -1.364 173.155 174.700 -0.302 0.000 1.052 9 T CA -0.637 61.327 62.100 -0.226 0.000 0.996 9 T CB 1.081 69.704 68.868 -0.407 0.000 1.070 9 T HN 0.336 nan 8.240 nan 0.000 0.465 10 L N 3.997 125.059 121.223 -0.267 0.000 2.283 10 L HA 0.491 4.830 4.340 -0.001 0.000 0.281 10 L C -1.093 175.640 176.870 -0.228 0.000 1.033 10 L CA -0.440 54.310 54.840 -0.150 0.000 0.848 10 L CB -0.166 41.874 42.059 -0.032 0.000 1.226 10 L HN 0.609 nan 8.230 nan 0.000 0.429 11 Y N 2.742 122.928 120.300 -0.190 0.000 2.314 11 Y HA 0.471 5.021 4.550 -0.001 0.000 0.334 11 Y C 1.234 177.045 175.900 -0.148 0.000 1.266 11 Y CA 0.007 57.973 58.100 -0.223 0.000 1.391 11 Y CB 0.463 38.712 38.460 -0.351 0.000 1.306 11 Y HN 0.679 nan 8.280 nan 0.000 0.558 12 A N 1.161 124.058 122.820 0.128 0.000 2.642 12 A HA 0.256 4.575 4.320 -0.001 0.000 0.228 12 A C 1.636 179.341 177.584 0.201 0.000 1.045 12 A CA 0.976 53.086 52.037 0.121 0.000 0.760 12 A CB -1.205 17.852 19.000 0.094 0.000 0.958 12 A HN 1.649 nan 8.150 nan 0.000 0.505 13 G N 0.561 109.462 108.800 0.168 0.000 2.205 13 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.269 13 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.269 13 G C 0.290 175.320 174.900 0.217 0.000 0.977 13 G CA 1.016 46.219 45.100 0.171 0.000 0.652 13 G HN 1.157 nan 8.290 nan 0.000 0.539 14 H N 0.246 119.348 119.070 0.053 0.000 2.525 14 H HA 0.639 5.194 4.556 -0.001 0.000 0.340 14 H C 0.450 175.796 175.328 0.030 0.000 1.168 14 H CA 0.178 56.256 56.048 0.050 0.000 1.247 14 H CB 1.888 31.697 29.762 0.079 0.000 1.568 14 H HN 0.546 nan 8.280 nan 0.000 0.536 15 S N 1.414 117.159 115.700 0.076 0.000 2.661 15 S HA 0.466 4.935 4.470 -0.001 0.000 0.268 15 S C -1.378 173.246 174.600 0.039 0.000 1.162 15 S CA -1.073 57.160 58.200 0.055 0.000 0.817 15 S CB 1.373 64.602 63.200 0.048 0.000 1.141 15 S HN 0.388 nan 8.310 nan 0.000 0.477 16 L N 0.734 121.980 121.223 0.039 0.000 2.330 16 L HA 0.796 5.135 4.340 -0.001 0.000 0.271 16 L C -0.535 176.375 176.870 0.067 0.000 1.013 16 L CA -0.591 54.276 54.840 0.044 0.000 0.816 16 L CB 2.116 44.194 42.059 0.032 0.000 1.287 16 L HN 0.792 nan 8.230 nan 0.000 0.435 17 T N 0.475 115.070 114.554 0.069 0.000 2.912 17 T HA 0.513 4.862 4.350 -0.001 0.000 0.299 17 T C -0.904 173.854 174.700 0.097 0.000 1.052 17 T CA -0.630 61.521 62.100 0.085 0.000 0.996 17 T CB 1.895 70.796 68.868 0.054 0.000 1.070 17 T HN 0.509 nan 8.240 nan 0.000 0.465 18 S N 1.287 117.066 115.700 0.132 0.000 2.550 18 S HA 0.552 5.021 4.470 -0.001 0.000 0.274 18 S C 0.441 175.154 174.600 0.187 0.000 1.110 18 S CA 0.480 58.763 58.200 0.138 0.000 1.013 18 S CB 0.022 63.303 63.200 0.135 0.000 1.152 18 S HN 1.524 nan 8.310 nan 0.000 0.450 19 G N 4.064 112.945 108.800 0.135 0.000 2.561 19 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.289 19 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.289 19 G C 0.903 175.852 174.900 0.082 0.000 1.169 19 G CA 0.993 46.173 45.100 0.133 0.000 0.980 19 G HN 2.011 nan 8.290 nan 0.000 0.550 20 S N -0.338 115.354 115.700 -0.013 0.000 2.557 20 S HA 0.544 5.013 4.470 -0.001 0.000 0.223 20 S C 0.309 174.683 174.600 -0.376 0.000 0.969 20 S CA 0.212 58.301 58.200 -0.185 0.000 0.927 20 S CB 0.122 63.184 63.200 -0.231 0.000 0.806 20 S HN 0.643 nan 8.310 nan 0.000 0.489 21 Y N 1.390 121.710 120.300 0.034 0.000 2.457 21 Y HA 0.650 5.199 4.550 -0.001 0.000 0.333 21 Y C 0.427 176.376 175.900 0.082 0.000 1.119 21 Y CA -0.780 57.351 58.100 0.053 0.000 1.143 21 Y CB 1.809 40.302 38.460 0.056 0.000 1.230 21 Y HN -0.034 nan 8.280 nan 0.000 0.469 22 T N 3.681 118.412 114.554 0.295 0.000 2.937 22 T HA 0.368 4.718 4.350 -0.001 0.000 0.297 22 T C -1.665 173.203 174.700 0.280 0.000 0.991 22 T CA -0.531 61.705 62.100 0.227 0.000 0.990 22 T CB 1.029 69.985 68.868 0.147 0.000 0.991 22 T HN 0.370 nan 8.240 nan 0.000 0.440 23 L N 3.757 125.087 121.223 0.178 0.000 2.294 23 L HA 0.660 5.000 4.340 -0.001 0.000 0.283 23 L C -0.417 176.508 176.870 0.093 0.000 1.015 23 L CA 0.210 55.127 54.840 0.128 0.000 0.831 23 L CB 1.123 43.159 42.059 -0.038 0.000 1.217 23 L HN 0.608 nan 8.230 nan 0.000 0.420 24 T N 5.818 120.463 114.554 0.152 0.000 2.807 24 T HA 0.467 4.816 4.350 -0.001 0.000 0.279 24 T C -0.636 174.102 174.700 0.064 0.000 0.993 24 T CA -0.230 61.939 62.100 0.115 0.000 0.970 24 T CB 1.351 70.316 68.868 0.162 0.000 0.950 24 T HN 0.446 nan 8.240 nan 0.000 0.441 25 I N 4.063 124.655 120.570 0.036 0.000 2.312 25 I HA 0.314 4.483 4.170 -0.001 0.000 0.291 25 I C 0.121 176.265 176.117 0.045 0.000 1.031 25 I CA -0.205 61.095 61.300 -0.000 0.000 1.293 25 I CB 0.300 38.285 38.000 -0.024 0.000 1.403 25 I HN 0.615 nan 8.210 nan 0.000 0.484 26 Q N 5.111 124.932 119.800 0.035 0.000 2.199 26 Q HA 0.409 4.748 4.340 -0.001 0.000 0.205 26 Q C 0.692 176.718 176.000 0.043 0.000 1.001 26 Q CA -0.809 55.026 55.803 0.053 0.000 1.019 26 Q CB 0.544 29.318 28.738 0.060 0.000 1.132 26 Q HN 0.562 nan 8.270 nan 0.000 0.530 27 N N 1.487 120.214 118.700 0.045 0.000 2.080 27 N HA -0.160 4.580 4.740 -0.001 0.000 0.189 27 N C 1.265 176.790 175.510 0.026 0.000 1.036 27 N CA 1.406 54.478 53.050 0.038 0.000 0.846 27 N CB -0.615 37.892 38.487 0.034 0.000 1.015 27 N HN 0.639 nan 8.380 nan 0.000 0.423 28 N N 1.436 120.148 118.700 0.021 0.000 2.588 28 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 28 N C 0.790 176.300 175.510 -0.000 0.000 1.094 28 N CA 0.755 53.811 53.050 0.010 0.000 0.921 28 N CB -0.594 37.897 38.487 0.007 0.000 0.959 28 N HN 0.381 nan 8.380 nan 0.000 0.448 29 c N -2.251 116.348 118.600 -0.003 0.000 5.444 29 c HA -0.184 4.386 4.570 -0.001 0.000 0.217 29 c C 0.130 174.182 174.090 -0.064 0.000 1.175 29 c CA 0.035 56.354 56.329 -0.017 0.000 1.219 29 c CB -2.854 39.656 42.510 -0.001 0.000 1.997 29 c HN 0.682 nan 8.230 nan 0.000 0.644 30 N N 1.197 119.853 118.700 -0.073 0.000 2.497 30 N HA 0.401 5.141 4.740 -0.001 0.000 0.268 30 N C -0.471 174.948 175.510 -0.151 0.000 1.171 30 N CA 0.236 53.205 53.050 -0.135 0.000 0.948 30 N CB 0.536 38.955 38.487 -0.113 0.000 1.069 30 N HN 0.706 nan 8.380 nan 0.000 0.460 31 L N 4.264 125.330 121.223 -0.263 0.000 2.260 31 L HA 0.360 4.699 4.340 -0.001 0.000 0.289 31 L C -1.023 175.763 176.870 -0.140 0.000 1.057 31 L CA -0.529 54.178 54.840 -0.221 0.000 0.811 31 L CB 0.533 42.345 42.059 -0.411 0.000 1.184 31 L HN 0.186 nan 8.230 nan 0.000 0.429 32 V N 5.245 125.152 119.914 -0.011 0.000 2.540 32 V HA 0.387 4.506 4.120 -0.001 0.000 0.302 32 V C -0.099 176.057 176.094 0.103 0.000 1.035 32 V CA -0.932 61.350 62.300 -0.030 0.000 0.873 32 V CB 2.026 33.751 31.823 -0.163 0.000 0.992 32 V HN 0.649 nan 8.190 nan 0.000 0.428 33 K N 2.558 123.073 120.400 0.192 0.000 2.143 33 K HA 0.628 4.947 4.320 -0.001 0.000 0.272 33 K C -1.770 174.835 176.600 0.008 0.000 1.001 33 K CA -0.497 55.942 56.287 0.253 0.000 0.915 33 K CB 1.120 33.866 32.500 0.410 0.000 1.047 33 K HN 0.631 nan 8.250 nan 0.000 0.458 34 Y N 1.165 121.582 120.300 0.196 0.000 2.406 34 Y HA 0.218 4.767 4.550 -0.001 0.000 0.340 34 Y C -0.428 175.507 175.900 0.058 0.000 0.975 34 Y CA -0.686 57.485 58.100 0.117 0.000 1.056 34 Y CB 2.288 40.790 38.460 0.070 0.000 1.210 34 Y HN 0.456 nan 8.280 nan 0.000 0.448 35 Q N 3.219 123.079 119.800 0.100 0.000 2.325 35 Q HA 0.310 4.649 4.340 -0.001 0.000 0.270 35 Q C -0.896 174.946 176.000 -0.264 0.000 1.020 35 Q CA -0.686 54.936 55.803 -0.302 0.000 0.785 35 Q CB 0.647 29.061 28.738 -0.540 0.000 1.259 35 Q HN 0.850 nan 8.270 nan 0.000 0.452 36 H N 2.584 121.624 119.070 -0.051 0.000 2.557 36 H HA -0.252 4.303 4.556 -0.001 0.000 0.319 36 H C 0.766 176.105 175.328 0.018 0.000 1.102 36 H CA 1.462 57.493 56.048 -0.028 0.000 1.126 36 H CB -1.646 28.095 29.762 -0.034 0.000 1.498 36 H HN 1.069 nan 8.280 nan 0.000 0.411 37 G N -0.352 108.535 108.800 0.145 0.000 2.195 37 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.224 37 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.224 37 G C 0.314 175.335 174.900 0.202 0.000 0.990 37 G CA 0.290 45.462 45.100 0.121 0.000 0.639 37 G HN 0.886 nan 8.290 nan 0.000 0.514 38 R N -0.391 120.266 120.500 0.260 0.000 2.774 38 R HA 0.698 5.038 4.340 -0.001 0.000 0.272 38 R C -0.328 176.084 176.300 0.187 0.000 1.000 38 R CA -0.752 55.504 56.100 0.260 0.000 0.906 38 R CB 0.738 31.120 30.300 0.138 0.000 1.227 38 R HN 0.372 nan 8.270 nan 0.000 0.468 39 Q N 2.037 121.830 119.800 -0.011 0.000 2.294 39 Q HA 0.274 4.614 4.340 -0.001 0.000 0.257 39 Q C -0.147 175.793 176.000 -0.099 0.000 0.955 39 Q CA -0.439 55.187 55.803 -0.296 0.000 0.936 39 Q CB 0.933 29.392 28.738 -0.465 0.000 1.188 39 Q HN 0.840 nan 8.270 nan 0.000 0.420 40 I N 0.178 120.731 120.570 -0.028 0.000 4.227 40 I HA 0.572 4.741 4.170 -0.001 0.000 0.334 40 I C -0.493 175.721 176.117 0.161 0.000 1.341 40 I CA -0.504 60.838 61.300 0.070 0.000 1.123 40 I CB 0.289 38.356 38.000 0.111 0.000 1.097 40 I HN 0.598 nan 8.210 nan 0.000 0.399 41 W N 1.202 122.460 121.300 -0.071 0.000 3.248 41 W HA 0.761 5.420 4.660 -0.001 0.000 0.311 41 W C -1.805 174.669 176.519 -0.075 0.000 1.258 41 W CA -0.550 56.773 57.345 -0.036 0.000 1.191 41 W CB 1.532 31.006 29.460 0.022 0.000 1.389 41 W HN 0.030 nan 8.180 nan 0.000 0.561 42 A N 1.435 123.493 122.820 -1.269 0.000 2.609 42 A HA 0.550 4.869 4.320 -0.001 0.000 0.291 42 A C 0.149 176.638 177.584 -1.826 0.000 1.096 42 A CA -0.010 51.275 52.037 -1.253 0.000 0.684 42 A CB 1.142 19.783 19.000 -0.599 0.000 1.282 42 A HN 1.028 nan 8.150 nan 0.000 0.412 43 S N -0.247 114.765 115.700 -1.146 0.000 2.470 43 S HA 0.138 4.607 4.470 -0.001 0.000 0.225 43 S C 0.012 174.410 174.600 -0.336 0.000 1.006 43 S CA 0.965 58.736 58.200 -0.714 0.000 0.934 43 S CB -0.154 62.527 63.200 -0.864 0.000 0.778 43 S HN 0.761 nan 8.310 nan 0.000 0.517 44 D N 0.651 120.838 120.400 -0.355 0.000 2.835 44 D HA -0.096 4.544 4.640 -0.001 0.000 0.230 44 D C -0.192 176.042 176.300 -0.110 0.000 1.130 44 D CA 1.234 55.116 54.000 -0.197 0.000 0.738 44 D CB -1.937 38.778 40.800 -0.142 0.000 1.090 44 D HN 0.481 nan 8.370 nan 0.000 0.433 45 T N -0.161 114.311 114.554 -0.136 0.000 3.134 45 T HA 0.015 4.364 4.350 -0.001 0.000 0.260 45 T C 0.334 175.003 174.700 -0.053 0.000 1.027 45 T CA -0.311 61.749 62.100 -0.068 0.000 0.913 45 T CB 0.317 69.132 68.868 -0.088 0.000 1.046 45 T HN 0.275 nan 8.240 nan 0.000 0.553 46 D N 1.484 121.844 120.400 -0.065 0.000 2.506 46 D HA 0.102 4.741 4.640 -0.001 0.000 0.234 46 D C 1.365 177.654 176.300 -0.018 0.000 1.143 46 D CA 0.551 54.527 54.000 -0.041 0.000 0.871 46 D CB 0.246 41.019 40.800 -0.044 0.000 1.190 46 D HN 0.261 nan 8.370 nan 0.000 0.459 47 G N 2.200 110.996 108.800 -0.007 0.000 2.269 47 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.277 47 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.277 47 G C 0.663 175.568 174.900 0.008 0.000 1.008 47 G CA 0.986 46.088 45.100 0.003 0.000 0.774 47 G HN 0.685 nan 8.290 nan 0.000 0.511 48 Q N 0.100 119.906 119.800 0.011 0.000 2.228 48 Q HA 0.502 4.842 4.340 -0.001 0.000 0.211 48 Q C 1.133 177.152 176.000 0.032 0.000 0.890 48 Q CA 1.281 57.098 55.803 0.023 0.000 0.953 48 Q CB -0.254 28.503 28.738 0.032 0.000 1.053 48 Q HN 1.704 nan 8.270 nan 0.000 0.471 49 G N -1.328 107.488 108.800 0.026 0.000 2.339 49 G HA2 0.295 4.254 3.960 -0.001 0.000 0.275 49 G HA3 0.295 4.254 3.960 -0.001 0.000 0.275 49 G C -1.505 173.412 174.900 0.028 0.000 1.323 49 G CA -0.309 44.810 45.100 0.031 0.000 0.927 49 G HN 0.400 nan 8.290 nan 0.000 0.486 50 S N -1.423 114.297 115.700 0.034 0.000 2.565 50 S HA 0.591 5.060 4.470 -0.001 0.000 0.269 50 S C -0.002 174.624 174.600 0.043 0.000 1.153 50 S CA 1.130 59.350 58.200 0.033 0.000 0.835 50 S CB 1.469 64.684 63.200 0.026 0.000 1.122 50 S HN 1.933 nan 8.310 nan 0.000 0.462 51 Q N 0.839 120.667 119.800 0.046 0.000 2.493 51 Q HA -0.163 4.177 4.340 -0.001 0.000 0.278 51 Q C -0.463 175.588 176.000 0.086 0.000 1.216 51 Q CA 0.700 56.538 55.803 0.059 0.000 0.875 51 Q CB -2.345 26.419 28.738 0.044 0.000 1.262 51 Q HN 0.804 nan 8.270 nan 0.000 0.468 52 c N 0.426 119.073 118.600 0.078 0.000 2.553 52 c HA 0.720 5.289 4.570 -0.001 0.000 0.345 52 c C 0.727 174.873 174.090 0.093 0.000 1.369 52 c CA 0.131 56.514 56.329 0.090 0.000 2.447 52 c CB 0.678 43.223 42.510 0.058 0.000 2.358 52 c HN 0.690 nan 8.230 nan 0.000 0.676 53 R N -0.139 120.411 120.500 0.083 0.000 2.663 53 R HA 0.700 5.039 4.340 -0.001 0.000 0.267 53 R C -2.050 174.251 176.300 0.002 0.000 1.038 53 R CA -0.781 55.321 56.100 0.002 0.000 0.886 53 R CB 0.824 31.072 30.300 -0.086 0.000 1.249 53 R HN 0.501 nan 8.270 nan 0.000 0.463 54 L N 1.481 122.662 121.223 -0.069 0.000 2.265 54 L HA 0.534 4.873 4.340 -0.001 0.000 0.289 54 L C -1.146 175.694 176.870 -0.050 0.000 1.033 54 L CA 0.347 55.154 54.840 -0.054 0.000 0.814 54 L CB 2.028 44.033 42.059 -0.090 0.000 1.203 54 L HN 0.821 nan 8.230 nan 0.000 0.423 55 T N 5.989 120.552 114.554 0.014 0.000 2.863 55 T HA 0.464 4.813 4.350 -0.001 0.000 0.285 55 T C -1.281 173.450 174.700 0.051 0.000 1.009 55 T CA -0.462 61.667 62.100 0.047 0.000 0.989 55 T CB 1.478 70.472 68.868 0.211 0.000 1.004 55 T HN 0.493 nan 8.240 nan 0.000 0.455 56 L N 4.284 125.538 121.223 0.052 0.000 2.313 56 L HA 0.620 4.959 4.340 -0.001 0.000 0.283 56 L C -0.153 176.760 176.870 0.073 0.000 1.013 56 L CA -0.611 54.265 54.840 0.060 0.000 0.816 56 L CB 1.248 43.349 42.059 0.071 0.000 1.236 56 L HN 0.683 nan 8.230 nan 0.000 0.419 57 R N 2.047 122.582 120.500 0.059 0.000 2.527 57 R HA 0.356 4.695 4.340 -0.001 0.000 0.243 57 R C 1.140 177.494 176.300 0.090 0.000 1.206 57 R CA -0.407 55.733 56.100 0.066 0.000 1.134 57 R CB 0.417 30.744 30.300 0.044 0.000 1.347 57 R HN 0.650 nan 8.270 nan 0.000 0.580 58 S N 0.559 116.319 115.700 0.100 0.000 2.593 58 S HA -0.063 4.406 4.470 -0.001 0.000 0.217 58 S C 0.338 175.076 174.600 0.230 0.000 0.966 58 S CA 0.398 58.707 58.200 0.182 0.000 0.914 58 S CB -0.154 63.122 63.200 0.127 0.000 0.776 58 S HN 0.684 nan 8.310 nan 0.000 0.523 59 D N 0.532 120.977 120.400 0.075 0.000 2.368 59 D HA 0.267 4.907 4.640 -0.001 0.000 0.218 59 D C 1.217 177.338 176.300 -0.298 0.000 1.112 59 D CA 0.278 54.301 54.000 0.039 0.000 0.834 59 D CB -0.557 40.244 40.800 0.002 0.000 0.953 59 D HN 0.277 nan 8.370 nan 0.000 0.505 60 G N 0.637 109.087 108.800 -0.584 0.000 2.155 60 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.257 60 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.257 60 G C 0.044 174.738 174.900 -0.344 0.000 0.983 60 G CA 0.053 44.541 45.100 -1.020 0.000 0.676 60 G HN 0.572 nan 8.290 nan 0.000 0.528 61 N N 0.209 118.844 118.700 -0.108 0.000 2.408 61 N HA 0.465 5.204 4.740 -0.001 0.000 0.257 61 N C -0.007 175.513 175.510 0.018 0.000 1.064 61 N CA -0.626 52.438 53.050 0.023 0.000 0.952 61 N CB 0.879 39.486 38.487 0.201 0.000 1.093 61 N HN 0.272 nan 8.380 nan 0.000 0.490 62 L N 4.988 126.226 121.223 0.025 0.000 2.319 62 L HA 0.555 4.894 4.340 -0.001 0.000 0.280 62 L C -0.624 176.302 176.870 0.093 0.000 1.099 62 L CA 0.058 54.948 54.840 0.083 0.000 0.828 62 L CB 0.128 42.287 42.059 0.165 0.000 1.150 62 L HN 0.554 nan 8.230 nan 0.000 0.442 63 I N 5.036 125.637 120.570 0.051 0.000 2.722 63 I HA 0.416 4.585 4.170 -0.001 0.000 0.295 63 I C -0.857 175.210 176.117 -0.083 0.000 1.161 63 I CA -0.461 60.808 61.300 -0.053 0.000 1.032 63 I CB 2.210 39.978 38.000 -0.387 0.000 1.244 63 I HN 0.494 nan 8.210 nan 0.000 0.421 64 I N 5.814 126.405 120.570 0.035 0.000 2.392 64 I HA 0.312 4.482 4.170 -0.001 0.000 0.295 64 I C -1.261 174.784 176.117 -0.120 0.000 0.985 64 I CA -0.585 60.712 61.300 -0.006 0.000 1.221 64 I CB 1.170 39.209 38.000 0.065 0.000 1.366 64 I HN 0.370 nan 8.210 nan 0.000 0.467 65 Y N 3.145 123.481 120.300 0.059 0.000 2.429 65 Y HA 0.254 4.804 4.550 -0.000 0.000 0.342 65 Y C 0.152 176.078 175.900 0.043 0.000 1.004 65 Y CA -1.085 57.045 58.100 0.050 0.000 1.075 65 Y CB 1.280 39.758 38.460 0.030 0.000 1.214 65 Y HN 0.594 nan 8.280 nan 0.000 0.455 66 D N -0.748 119.793 120.400 0.235 0.000 2.478 66 D HA 0.050 4.689 4.640 -0.001 0.000 0.269 66 D C 0.444 176.814 176.300 0.116 0.000 1.232 66 D CA -0.353 53.730 54.000 0.139 0.000 1.059 66 D CB 0.485 41.347 40.800 0.104 0.000 1.104 66 D HN 0.502 nan 8.370 nan 0.000 0.566 67 D N -1.943 118.504 120.400 0.078 0.000 2.378 67 D HA -0.081 4.558 4.640 -0.001 0.000 0.222 67 D C 0.092 176.417 176.300 0.041 0.000 0.980 67 D CA 0.607 54.641 54.000 0.057 0.000 0.907 67 D CB -0.113 40.712 40.800 0.042 0.000 0.899 67 D HN 0.237 nan 8.370 nan 0.000 0.527 68 N N 0.561 119.290 118.700 0.049 0.000 2.275 68 N HA 0.044 4.784 4.740 -0.001 0.000 0.236 68 N C -0.402 175.127 175.510 0.033 0.000 1.154 68 N CA -0.095 52.974 53.050 0.033 0.000 0.866 68 N CB 0.397 38.905 38.487 0.035 0.000 1.093 68 N HN 0.072 nan 8.380 nan 0.000 0.515 69 N N 0.354 119.075 118.700 0.035 0.000 2.714 69 N HA -0.194 4.545 4.740 -0.001 0.000 0.250 69 N C -0.438 175.169 175.510 0.162 0.000 1.117 69 N CA 0.827 53.877 53.050 0.001 0.000 0.719 69 N CB -1.354 37.061 38.487 -0.119 0.000 1.081 69 N HN 0.439 nan 8.380 nan 0.000 0.557 70 M N 0.346 120.062 119.600 0.192 0.000 2.318 70 M HA 0.291 4.770 4.480 -0.001 0.000 0.347 70 M C 0.581 177.023 176.300 0.237 0.000 1.175 70 M CA -0.716 54.701 55.300 0.195 0.000 1.075 70 M CB 1.872 34.539 32.600 0.112 0.000 1.614 70 M HN -0.228 nan 8.290 nan 0.000 0.456 71 V N 3.544 123.562 119.914 0.173 0.000 2.599 71 V HA 0.001 4.120 4.120 -0.001 0.000 0.300 71 V C 0.822 176.956 176.094 0.066 0.000 1.034 71 V CA 0.129 62.448 62.300 0.033 0.000 1.115 71 V CB 0.746 32.558 31.823 -0.019 0.000 0.934 71 V HN 0.847 nan 8.190 nan 0.000 0.485 72 V N 1.332 121.296 119.914 0.084 0.000 3.432 72 V HA 0.525 4.645 4.120 -0.001 0.000 0.298 72 V C -0.279 175.947 176.094 0.219 0.000 1.464 72 V CA -0.276 62.099 62.300 0.125 0.000 1.046 72 V CB -0.162 31.729 31.823 0.114 0.000 0.887 72 V HN 0.863 nan 8.190 nan 0.000 0.441 73 W N -0.830 120.449 121.300 -0.035 0.000 3.736 73 W HA 0.614 5.273 4.660 -0.001 0.000 0.276 73 W C -0.715 175.783 176.519 -0.035 0.000 1.268 73 W CA 0.308 57.645 57.345 -0.014 0.000 1.216 73 W CB 0.509 29.971 29.460 0.005 0.000 1.284 73 W HN 0.322 nan 8.180 nan 0.000 0.562 74 G N 1.042 109.526 108.800 -0.525 0.000 2.649 74 G HA2 0.403 4.363 3.960 -0.001 0.000 0.290 74 G HA3 0.403 4.363 3.960 -0.001 0.000 0.290 74 G C -0.063 174.299 174.900 -0.897 0.000 1.426 74 G CA -0.149 44.660 45.100 -0.484 0.000 0.794 74 G HN 1.027 nan 8.290 nan 0.000 0.483 75 S N -0.835 114.553 115.700 -0.520 0.000 2.528 75 S HA 0.074 4.544 4.470 -0.001 0.000 0.219 75 S C 0.490 174.900 174.600 -0.316 0.000 0.985 75 S CA 1.133 59.081 58.200 -0.421 0.000 0.914 75 S CB -0.163 62.920 63.200 -0.195 0.000 0.776 75 S HN 0.611 nan 8.310 nan 0.000 0.526 76 D N 0.862 121.119 120.400 -0.238 0.000 2.704 76 D HA -0.165 4.474 4.640 -0.001 0.000 0.232 76 D C -0.352 175.652 176.300 -0.493 0.000 1.183 76 D CA 1.117 54.984 54.000 -0.222 0.000 0.647 76 D CB -1.905 38.752 40.800 -0.238 0.000 1.013 76 D HN 0.532 nan 8.370 nan 0.000 0.415 77 C N 1.494 120.551 119.300 -0.406 0.000 2.752 77 C HA 0.688 5.147 4.460 -0.001 0.000 0.360 77 C C -1.408 173.412 174.990 -0.283 0.000 1.081 77 C CA -0.667 58.017 59.018 -0.557 0.000 1.272 77 C CB 0.451 27.985 27.740 -0.343 0.000 1.754 77 C HN 0.451 nan 8.230 nan 0.000 0.483 78 W N 4.391 125.618 121.300 -0.122 0.000 3.047 78 W HA 0.869 5.529 4.660 -0.001 0.000 0.341 78 W C -0.033 176.433 176.519 -0.089 0.000 1.225 78 W CA -0.293 56.963 57.345 -0.148 0.000 1.150 78 W CB 0.462 29.852 29.460 -0.115 0.000 1.470 78 W HN 0.902 nan 8.180 nan 0.000 0.578 79 G N 0.211 109.139 108.800 0.214 0.000 3.054 79 G HA2 0.364 4.323 3.960 -0.001 0.000 0.201 79 G HA3 0.364 4.323 3.960 -0.001 0.000 0.201 79 G C -1.206 173.843 174.900 0.250 0.000 1.694 79 G CA -0.878 44.356 45.100 0.223 0.000 0.742 79 G HN 0.520 nan 8.290 nan 0.000 0.790 80 N N 0.433 119.296 118.700 0.272 0.000 2.370 80 N HA 0.360 5.099 4.740 -0.001 0.000 0.303 80 N C -0.958 174.706 175.510 0.256 0.000 1.103 80 N CA -0.591 52.585 53.050 0.211 0.000 0.848 80 N CB 1.618 40.199 38.487 0.157 0.000 1.235 80 N HN 0.300 nan 8.380 nan 0.000 0.496 81 N N 0.259 119.058 118.700 0.164 0.000 2.412 81 N HA 0.328 5.067 4.740 -0.001 0.000 0.254 81 N C -0.013 175.577 175.510 0.132 0.000 1.232 81 N CA 1.024 54.167 53.050 0.155 0.000 0.880 81 N CB 0.424 38.962 38.487 0.085 0.000 1.076 81 N HN 0.711 nan 8.380 nan 0.000 0.458 82 G N 0.423 109.310 108.800 0.144 0.000 2.360 82 G HA2 0.239 4.198 3.960 -0.001 0.000 0.276 82 G HA3 0.239 4.198 3.960 -0.001 0.000 0.276 82 G C -1.664 173.256 174.900 0.033 0.000 1.256 82 G CA -0.633 44.475 45.100 0.012 0.000 0.890 82 G HN 0.499 nan 8.290 nan 0.000 0.486 83 T N 0.458 114.950 114.554 -0.104 0.000 2.807 83 T HA 0.681 5.030 4.350 -0.001 0.000 0.279 83 T C -1.441 173.167 174.700 -0.153 0.000 0.993 83 T CA -0.099 61.995 62.100 -0.010 0.000 0.970 83 T CB 1.409 70.276 68.868 -0.001 0.000 0.950 83 T HN 0.395 nan 8.240 nan 0.000 0.441 84 Y N 0.780 121.124 120.300 0.073 0.000 2.509 84 Y HA 0.662 5.212 4.550 -0.001 0.000 0.341 84 Y C 0.140 176.099 175.900 0.099 0.000 1.038 84 Y CA -1.175 56.980 58.100 0.093 0.000 1.089 84 Y CB 1.782 40.297 38.460 0.091 0.000 1.241 84 Y HN 0.801 nan 8.280 nan 0.000 0.468 85 A N 2.749 125.740 122.820 0.284 0.000 2.304 85 A HA 0.617 4.937 4.320 -0.001 0.000 0.314 85 A C -1.630 176.111 177.584 0.262 0.000 1.187 85 A CA -0.652 51.520 52.037 0.225 0.000 0.810 85 A CB 0.611 19.715 19.000 0.174 0.000 1.183 85 A HN 0.713 nan 8.150 nan 0.000 0.487 86 L N 4.370 125.710 121.223 0.195 0.000 2.288 86 L HA 0.563 4.902 4.340 -0.001 0.000 0.283 86 L C -0.969 176.012 176.870 0.186 0.000 1.072 86 L CA -0.009 54.940 54.840 0.182 0.000 0.862 86 L CB 0.696 42.825 42.059 0.117 0.000 1.245 86 L HN 0.338 nan 8.230 nan 0.000 0.432 87 V N 5.966 126.037 119.914 0.262 0.000 2.406 87 V HA 0.235 4.354 4.120 -0.001 0.000 0.272 87 V C 0.138 176.361 176.094 0.216 0.000 1.043 87 V CA -0.591 61.848 62.300 0.231 0.000 0.915 87 V CB 1.293 33.287 31.823 0.284 0.000 0.988 87 V HN 0.697 nan 8.190 nan 0.000 0.466 88 L N 6.511 127.830 121.223 0.161 0.000 2.325 88 L HA 0.379 4.719 4.340 -0.001 0.000 0.284 88 L C 0.210 177.143 176.870 0.105 0.000 1.089 88 L CA 0.569 55.505 54.840 0.159 0.000 0.836 88 L CB 0.556 42.688 42.059 0.121 0.000 1.184 88 L HN 0.703 nan 8.230 nan 0.000 0.444 89 Q N 2.609 122.443 119.800 0.057 0.000 2.249 89 Q HA 0.205 4.544 4.340 -0.001 0.000 0.226 89 Q C 0.703 176.701 176.000 -0.004 0.000 0.983 89 Q CA -0.308 55.514 55.803 0.032 0.000 0.930 89 Q CB 0.977 29.727 28.738 0.021 0.000 1.193 89 Q HN 0.659 nan 8.270 nan 0.000 0.508 90 Q N 0.739 120.567 119.800 0.048 0.000 2.170 90 Q HA -0.187 4.153 4.340 -0.001 0.000 0.203 90 Q C 0.967 177.039 176.000 0.121 0.000 0.976 90 Q CA 1.532 57.406 55.803 0.118 0.000 0.858 90 Q CB 0.080 28.881 28.738 0.106 0.000 0.907 90 Q HN 0.689 nan 8.270 nan 0.000 0.433 91 D N -1.477 118.918 120.400 -0.008 0.000 2.378 91 D HA -0.041 4.599 4.640 -0.001 0.000 0.227 91 D C 1.126 177.206 176.300 -0.366 0.000 1.012 91 D CA 1.045 55.014 54.000 -0.051 0.000 0.905 91 D CB -0.164 40.609 40.800 -0.045 0.000 0.895 91 D HN 0.335 nan 8.370 nan 0.000 0.532 92 G N -0.330 108.007 108.800 -0.771 0.000 2.195 92 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.246 92 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.246 92 G C 0.116 174.610 174.900 -0.678 0.000 0.984 92 G CA 0.170 44.345 45.100 -1.543 0.000 0.633 92 G HN 0.410 nan 8.290 nan 0.000 0.525 93 L N 1.109 122.075 121.223 -0.428 0.000 2.397 93 L HA 0.609 4.948 4.340 -0.001 0.000 0.271 93 L C 0.731 177.442 176.870 -0.265 0.000 1.148 93 L CA -0.773 53.831 54.840 -0.394 0.000 0.825 93 L CB 0.489 42.373 42.059 -0.291 0.000 1.117 93 L HN 0.278 nan 8.230 nan 0.000 0.456 94 F N 2.047 121.857 119.950 -0.233 0.000 2.469 94 F HA 0.804 5.330 4.527 -0.001 0.000 0.332 94 F C -0.609 175.103 175.800 -0.148 0.000 1.103 94 F CA -1.024 56.887 58.000 -0.148 0.000 0.979 94 F CB 1.020 39.935 39.000 -0.141 0.000 1.137 94 F HN -0.013 nan 8.300 nan 0.000 0.463 95 V N 3.998 123.951 119.914 0.066 0.000 3.007 95 V HA 0.446 4.565 4.120 -0.001 0.000 0.311 95 V C -0.316 175.711 176.094 -0.111 0.000 1.120 95 V CA -1.009 61.199 62.300 -0.154 0.000 0.980 95 V CB 2.468 34.043 31.823 -0.413 0.000 1.033 95 V HN 0.783 nan 8.190 nan 0.000 0.429 96 I N 2.839 123.311 120.570 -0.163 0.000 2.336 96 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 96 I C -1.232 174.829 176.117 -0.092 0.000 0.991 96 I CA -0.435 60.854 61.300 -0.019 0.000 1.227 96 I CB 1.049 39.066 38.000 0.028 0.000 1.366 96 I HN 0.524 nan 8.210 nan 0.000 0.466 97 Y N 4.024 124.425 120.300 0.170 0.000 2.328 97 Y HA 0.448 4.998 4.550 -0.001 0.000 0.337 97 Y C 1.231 177.263 175.900 0.220 0.000 1.008 97 Y CA -0.366 57.824 58.100 0.149 0.000 1.129 97 Y CB 1.483 39.994 38.460 0.085 0.000 1.185 97 Y HN 0.722 nan 8.280 nan 0.000 0.476 98 G N 4.711 113.703 108.800 0.319 0.000 3.802 98 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.362 98 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.362 98 G C -2.243 172.488 174.900 -0.282 0.000 1.316 98 G CA -0.915 44.319 45.100 0.222 0.000 0.992 98 G HN 0.439 nan 8.290 nan 0.000 0.672 99 P HA 0.096 nan 4.420 nan 0.000 0.273 99 P C 0.253 177.370 177.300 -0.305 0.000 1.258 99 P CA -0.405 62.237 63.100 -0.764 0.000 0.802 99 P CB 0.257 31.720 31.700 -0.394 0.000 1.040 100 V N 1.073 120.859 119.914 -0.213 0.000 2.585 100 V HA -0.083 4.036 4.120 -0.001 0.000 0.296 100 V C 1.761 177.847 176.094 -0.014 0.000 1.035 100 V CA 0.439 62.691 62.300 -0.080 0.000 1.084 100 V CB 0.118 31.907 31.823 -0.057 0.000 0.953 100 V HN 0.502 nan 8.190 nan 0.000 0.483 101 L N 4.906 126.158 121.223 0.048 0.000 2.425 101 L HA 0.326 4.666 4.340 -0.001 0.000 0.215 101 L C 0.885 177.903 176.870 0.247 0.000 1.065 101 L CA 1.155 56.057 54.840 0.104 0.000 0.842 101 L CB 0.009 42.117 42.059 0.082 0.000 1.033 101 L HN 0.710 nan 8.230 nan 0.000 0.474 102 W N 1.165 122.446 121.300 -0.032 0.000 3.875 102 W HA 0.362 5.022 4.660 -0.001 0.000 0.644 102 W C -1.863 174.644 176.519 -0.021 0.000 2.986 102 W CA -0.571 56.759 57.345 -0.025 0.000 1.069 102 W CB -1.074 28.372 29.460 -0.023 0.000 2.633 102 W HN -0.253 nan 8.180 nan 0.000 0.508 103 P HA -0.013 nan 4.420 nan 0.000 0.242 103 P C -0.763 176.296 177.300 -0.401 0.000 1.116 103 P CA 1.119 63.627 63.100 -0.987 0.000 0.954 103 P CB -0.717 30.456 31.700 -0.879 0.000 0.908 104 L N 3.508 124.573 121.223 -0.262 0.000 2.257 104 L HA 0.476 4.816 4.340 -0.001 0.000 0.290 104 L C 1.557 178.349 176.870 -0.131 0.000 1.044 104 L CA 0.049 54.815 54.840 -0.124 0.000 0.810 104 L CB 0.367 42.402 42.059 -0.040 0.000 1.193 104 L HN 0.638 nan 8.230 nan 0.000 0.425 105 G N 2.387 111.117 108.800 -0.117 0.000 2.556 105 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.283 105 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.283 105 G C 0.244 175.054 174.900 -0.151 0.000 1.177 105 G CA 0.562 45.601 45.100 -0.102 0.000 0.978 105 G HN 0.536 nan 8.290 nan 0.000 0.554 106 L N 0.618 121.763 121.223 -0.130 0.000 2.046 106 L HA 0.394 4.733 4.340 -0.001 0.000 0.203 106 L C 1.892 178.622 176.870 -0.233 0.000 1.111 106 L CA 2.430 57.179 54.840 -0.151 0.000 0.769 106 L CB -0.341 41.668 42.059 -0.083 0.000 0.914 106 L HN 0.685 nan 8.230 nan 0.000 0.448 107 N N -0.104 118.516 118.700 -0.133 0.000 2.401 107 N HA 0.139 4.879 4.740 -0.001 0.000 0.264 107 N C -0.072 175.465 175.510 0.045 0.000 1.238 107 N CA 0.247 53.249 53.050 -0.081 0.000 0.889 107 N CB 0.165 38.727 38.487 0.125 0.000 1.196 107 N HN 0.375 nan 8.380 nan 0.000 0.511 108 G N 0.619 109.375 108.800 -0.073 0.000 2.380 108 G HA2 0.219 4.178 3.960 -0.001 0.000 0.242 108 G HA3 0.219 4.178 3.960 -0.001 0.000 0.242 108 G C -0.364 174.607 174.900 0.119 0.000 1.298 108 G CA -0.023 45.082 45.100 0.008 0.000 0.878 108 G HN 0.369 nan 8.290 nan 0.000 0.542 109 C N 4.563 123.975 119.300 0.187 0.000 2.608 109 C HA 0.675 5.135 4.460 -0.001 0.000 0.325 109 C C 0.739 175.805 174.990 0.127 0.000 1.147 109 C CA -1.127 58.045 59.018 0.257 0.000 1.359 109 C CB 0.872 28.778 27.740 0.276 0.000 1.912 109 C HN 1.089 nan 8.230 nan 0.000 0.466 110 R N 0.000 120.564 120.500 0.107 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.136 56.100 0.061 0.000 0.921 110 R CB 0.000 30.330 30.300 0.049 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535