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_E DATA FIRST_RESID 1 DATA SEQUENCE DSVLLSGQTL YAGHSLTSGS YTLTIQNNcN LVKYQHGRQI WASDTDGQGS DATA SEQUENCE QcRLTLRSDG NLIIYDDNNM VVWGSDCWGN NGTYALVLQQ DGLFVIYGPV DATA SEQUENCE LWPLGLNGCR S 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 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 S N -0.219 115.510 115.700 0.048 0.000 2.461 2 S HA -0.026 4.444 4.470 -0.000 0.000 0.246 2 S C 0.521 175.162 174.600 0.069 0.000 1.007 2 S CA 1.315 59.551 58.200 0.060 0.000 0.976 2 S CB -0.393 62.840 63.200 0.055 0.000 0.763 2 S HN 0.542 nan 8.310 nan 0.000 0.508 3 V N 0.735 120.684 119.914 0.058 0.000 2.925 3 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 3 V C -0.969 175.159 176.094 0.057 0.000 1.104 3 V CA -0.930 61.410 62.300 0.067 0.000 0.954 3 V CB 1.866 33.723 31.823 0.057 0.000 1.022 3 V HN 0.438 nan 8.190 nan 0.000 0.427 4 L N 4.715 125.980 121.223 0.070 0.000 2.482 4 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 4 L C -1.497 175.417 176.870 0.074 0.000 0.967 4 L CA -0.020 54.852 54.840 0.053 0.000 0.851 4 L CB 1.412 43.495 42.059 0.041 0.000 1.242 4 L HN 0.565 nan 8.230 nan 0.000 0.404 5 L N 3.003 124.264 121.223 0.063 0.000 2.344 5 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 5 L C 0.801 177.721 176.870 0.085 0.000 1.035 5 L CA -0.969 53.921 54.840 0.084 0.000 0.807 5 L CB 1.759 43.858 42.059 0.067 0.000 1.237 5 L HN 0.656 nan 8.230 nan 0.000 0.442 6 S N 1.290 117.065 115.700 0.124 0.000 3.332 6 S HA 0.041 4.511 4.470 -0.000 0.000 0.395 6 S C 0.989 175.641 174.600 0.088 0.000 1.180 6 S CA 1.250 59.528 58.200 0.131 0.000 0.985 6 S CB -0.297 63.014 63.200 0.186 0.000 0.694 6 S HN 1.067 nan 8.310 nan 0.000 0.502 7 G N 3.403 112.247 108.800 0.073 0.000 2.279 7 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.223 7 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.223 7 G C 0.026 174.951 174.900 0.042 0.000 1.015 7 G CA 0.145 45.280 45.100 0.058 0.000 0.621 7 G HN 0.653 nan 8.290 nan 0.000 0.506 8 Q N 0.193 120.012 119.800 0.031 0.000 2.237 8 Q HA 0.675 5.015 4.340 -0.000 0.000 0.219 8 Q C -0.460 175.512 176.000 -0.047 0.000 0.999 8 Q CA 0.194 55.997 55.803 0.000 0.000 0.959 8 Q CB 1.244 29.982 28.738 -0.001 0.000 1.173 8 Q HN 0.167 nan 8.270 nan 0.000 0.527 9 T N 0.845 115.312 114.554 -0.145 0.000 2.912 9 T HA 0.418 4.767 4.350 -0.000 0.000 0.299 9 T C -1.705 172.688 174.700 -0.511 0.000 1.052 9 T CA -0.615 61.297 62.100 -0.314 0.000 0.996 9 T CB 1.071 69.701 68.868 -0.396 0.000 1.070 9 T HN 0.287 nan 8.240 nan 0.000 0.465 10 L N 4.309 125.309 121.223 -0.372 0.000 2.265 10 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 10 L C -1.482 175.244 176.870 -0.240 0.000 1.033 10 L CA -0.361 54.332 54.840 -0.245 0.000 0.814 10 L CB 0.103 42.122 42.059 -0.066 0.000 1.203 10 L HN 0.564 nan 8.230 nan 0.000 0.423 11 Y N 3.654 124.038 120.300 0.141 0.000 2.334 11 Y HA 0.600 5.150 4.550 -0.000 0.000 0.328 11 Y C 0.926 176.970 175.900 0.241 0.000 1.130 11 Y CA -0.680 57.536 58.100 0.194 0.000 1.163 11 Y CB 1.065 39.644 38.460 0.198 0.000 1.207 11 Y HN 0.766 nan 8.280 nan 0.000 0.471 12 A N 2.148 125.158 122.820 0.318 0.000 2.602 12 A HA 0.265 4.585 4.320 -0.000 0.000 0.257 12 A C 1.452 179.048 177.584 0.019 0.000 0.973 12 A CA 1.338 53.459 52.037 0.140 0.000 0.862 12 A CB -1.283 17.784 19.000 0.112 0.000 0.855 12 A HN 1.739 nan 8.150 nan 0.000 0.492 13 G N 2.119 110.880 108.800 -0.064 0.000 2.143 13 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.249 13 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.249 13 G C 0.069 174.746 174.900 -0.373 0.000 0.981 13 G CA 0.502 45.475 45.100 -0.210 0.000 0.665 13 G HN 1.228 nan 8.290 nan 0.000 0.528 14 H N 0.061 119.152 119.070 0.035 0.000 2.573 14 H HA 0.745 5.301 4.556 -0.000 0.000 0.351 14 H C -0.147 175.183 175.328 0.003 0.000 1.163 14 H CA 0.302 56.366 56.048 0.027 0.000 1.205 14 H CB 2.104 31.902 29.762 0.060 0.000 1.605 14 H HN 0.286 nan 8.280 nan 0.000 0.525 15 S N 1.568 117.348 115.700 0.135 0.000 2.549 15 S HA 0.441 4.911 4.470 -0.000 0.000 0.280 15 S C -0.223 174.410 174.600 0.054 0.000 1.109 15 S CA -0.928 57.308 58.200 0.060 0.000 0.905 15 S CB 1.853 65.060 63.200 0.012 0.000 1.081 15 S HN 0.319 nan 8.310 nan 0.000 0.477 16 L N 2.518 123.764 121.223 0.039 0.000 2.350 16 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 16 L C 0.377 177.277 176.870 0.051 0.000 1.099 16 L CA -0.258 54.608 54.840 0.044 0.000 0.808 16 L CB 1.275 43.360 42.059 0.044 0.000 1.149 16 L HN 0.909 nan 8.230 nan 0.000 0.442 17 T N -0.907 113.679 114.554 0.053 0.000 2.900 17 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 17 T C -0.593 174.148 174.700 0.069 0.000 1.044 17 T CA -0.830 61.305 62.100 0.058 0.000 0.995 17 T CB 1.961 70.846 68.868 0.028 0.000 1.072 17 T HN 0.523 nan 8.240 nan 0.000 0.473 18 S N 1.276 117.033 115.700 0.095 0.000 2.584 18 S HA 0.628 5.098 4.470 -0.000 0.000 0.280 18 S C 0.713 175.395 174.600 0.137 0.000 1.162 18 S CA 0.614 58.876 58.200 0.103 0.000 0.951 18 S CB 0.609 63.876 63.200 0.111 0.000 1.108 18 S HN 2.394 nan 8.310 nan 0.000 0.464 19 G N 4.032 112.884 108.800 0.087 0.000 2.634 19 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.309 19 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.309 19 G C 0.771 175.648 174.900 -0.039 0.000 1.265 19 G CA 0.797 45.940 45.100 0.071 0.000 0.998 19 G HN 2.141 nan 8.290 nan 0.000 0.551 20 S N -0.309 115.276 115.700 -0.192 0.000 2.622 20 S HA 0.530 4.999 4.470 -0.000 0.000 0.236 20 S C 0.125 174.282 174.600 -0.737 0.000 0.956 20 S CA 0.011 57.838 58.200 -0.622 0.000 0.971 20 S CB 0.026 62.434 63.200 -1.320 0.000 0.782 20 S HN 0.567 nan 8.310 nan 0.000 0.468 21 Y N 1.258 121.510 120.300 -0.080 0.000 2.419 21 Y HA 0.649 5.199 4.550 -0.000 0.000 0.328 21 Y C 0.660 176.572 175.900 0.019 0.000 1.162 21 Y CA -0.669 57.431 58.100 0.001 0.000 1.174 21 Y CB 1.800 40.282 38.460 0.038 0.000 1.228 21 Y HN 0.012 nan 8.280 nan 0.000 0.473 22 T N 3.380 118.053 114.554 0.199 0.000 2.952 22 T HA 0.484 4.834 4.350 -0.000 0.000 0.305 22 T C -1.842 172.967 174.700 0.182 0.000 1.064 22 T CA -0.596 61.580 62.100 0.126 0.000 1.008 22 T CB 1.368 70.247 68.868 0.018 0.000 1.078 22 T HN 0.443 nan 8.240 nan 0.000 0.459 23 L N 3.075 124.352 121.223 0.091 0.000 2.406 23 L HA 0.686 5.026 4.340 -0.000 0.000 0.270 23 L C -0.833 176.050 176.870 0.021 0.000 0.982 23 L CA 0.082 54.943 54.840 0.036 0.000 0.843 23 L CB 1.558 43.556 42.059 -0.102 0.000 1.225 23 L HN 0.663 nan 8.230 nan 0.000 0.412 24 T N 5.265 119.855 114.554 0.059 0.000 2.829 24 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 24 T C -0.390 174.315 174.700 0.009 0.000 0.999 24 T CA -0.220 61.895 62.100 0.027 0.000 0.983 24 T CB 1.694 70.566 68.868 0.006 0.000 0.968 24 T HN 0.443 nan 8.240 nan 0.000 0.446 25 I N 4.437 125.010 120.570 0.004 0.000 2.224 25 I HA 0.155 4.325 4.170 -0.000 0.000 0.293 25 I C 0.622 176.741 176.117 0.003 0.000 1.155 25 I CA -0.409 60.889 61.300 -0.002 0.000 1.297 25 I CB -0.451 37.560 38.000 0.019 0.000 1.487 25 I HN 0.481 nan 8.210 nan 0.000 0.564 26 Q N 4.262 124.058 119.800 -0.007 0.000 2.427 26 Q HA -0.110 4.229 4.340 -0.000 0.000 0.310 26 Q C 0.903 176.897 176.000 -0.010 0.000 1.167 26 Q CA 0.570 56.367 55.803 -0.010 0.000 0.991 26 Q CB 0.286 29.021 28.738 -0.004 0.000 1.287 26 Q HN 0.585 nan 8.270 nan 0.000 0.443 27 N N 0.927 119.617 118.700 -0.016 0.000 2.396 27 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 27 N C 0.364 175.875 175.510 0.001 0.000 1.028 27 N CA 0.433 53.479 53.050 -0.006 0.000 0.893 27 N CB 0.036 38.513 38.487 -0.016 0.000 0.967 27 N HN 0.561 nan 8.380 nan 0.000 0.440 28 N N 0.502 119.199 118.700 -0.006 0.000 2.332 28 N HA 0.028 4.768 4.740 -0.000 0.000 0.282 28 N C 0.003 175.508 175.510 -0.008 0.000 1.288 28 N CA -0.334 52.712 53.050 -0.007 0.000 0.949 28 N CB -0.182 38.295 38.487 -0.017 0.000 1.108 28 N HN -0.156 nan 8.380 nan 0.000 0.542 29 c N -0.554 118.037 118.600 -0.015 0.000 2.352 29 c HA 0.370 4.939 4.570 -0.000 0.000 0.321 29 c C 0.152 174.200 174.090 -0.070 0.000 1.407 29 c CA -0.569 55.749 56.329 -0.019 0.000 1.783 29 c CB -2.593 39.921 42.510 0.007 0.000 2.698 29 c HN 0.494 nan 8.230 nan 0.000 0.555 30 N N 1.569 120.219 118.700 -0.083 0.000 2.422 30 N HA 0.338 5.078 4.740 -0.000 0.000 0.264 30 N C -0.688 174.729 175.510 -0.154 0.000 1.063 30 N CA -0.196 52.765 53.050 -0.148 0.000 0.959 30 N CB 0.677 39.081 38.487 -0.139 0.000 1.087 30 N HN 0.309 nan 8.380 nan 0.000 0.483 31 L N 4.438 125.509 121.223 -0.253 0.000 2.313 31 L HA 0.378 4.718 4.340 -0.000 0.000 0.282 31 L C -0.884 175.888 176.870 -0.164 0.000 1.092 31 L CA -0.032 54.689 54.840 -0.198 0.000 0.831 31 L CB 0.568 42.452 42.059 -0.291 0.000 1.159 31 L HN 0.239 nan 8.230 nan 0.000 0.442 32 V N 4.949 124.842 119.914 -0.035 0.000 2.876 32 V HA 0.486 4.605 4.120 -0.000 0.000 0.312 32 V C -0.217 175.934 176.094 0.095 0.000 1.085 32 V CA -1.047 61.238 62.300 -0.025 0.000 0.945 32 V CB 1.944 33.742 31.823 -0.042 0.000 1.017 32 V HN 0.709 nan 8.190 nan 0.000 0.428 33 K N 1.753 122.195 120.400 0.070 0.000 2.106 33 K HA 0.679 4.999 4.320 -0.000 0.000 0.246 33 K C -1.867 174.723 176.600 -0.016 0.000 0.987 33 K CA -0.421 55.946 56.287 0.134 0.000 0.904 33 K CB 1.303 33.941 32.500 0.230 0.000 1.071 33 K HN 0.585 nan 8.250 nan 0.000 0.453 34 Y N 0.031 120.407 120.300 0.126 0.000 2.562 34 Y HA 0.206 4.756 4.550 -0.000 0.000 0.345 34 Y C -0.874 175.048 175.900 0.036 0.000 1.045 34 Y CA -0.765 57.379 58.100 0.073 0.000 1.028 34 Y CB 2.320 40.787 38.460 0.012 0.000 1.297 34 Y HN 0.512 nan 8.280 nan 0.000 0.463 35 Q N 2.856 122.720 119.800 0.108 0.000 2.394 35 Q HA 0.298 4.638 4.340 -0.000 0.000 0.261 35 Q C -0.885 175.113 176.000 -0.003 0.000 1.023 35 Q CA -0.431 55.271 55.803 -0.168 0.000 0.720 35 Q CB 0.316 29.044 28.738 -0.016 0.000 1.241 35 Q HN 0.941 nan 8.270 nan 0.000 0.483 36 H N 2.750 121.733 119.070 -0.145 0.000 2.776 36 H HA -0.265 4.291 4.556 -0.000 0.000 0.300 36 H C 0.751 176.078 175.328 -0.003 0.000 1.161 36 H CA 1.584 57.588 56.048 -0.073 0.000 1.147 36 H CB -1.123 28.596 29.762 -0.072 0.000 1.366 36 H HN 1.086 nan 8.280 nan 0.000 0.397 37 G N -0.267 108.631 108.800 0.163 0.000 2.218 37 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 37 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 37 G C 0.252 175.290 174.900 0.230 0.000 0.994 37 G CA 0.197 45.390 45.100 0.155 0.000 0.637 37 G HN 0.594 nan 8.290 nan 0.000 0.505 38 R N 1.008 121.641 120.500 0.220 0.000 2.460 38 R HA 0.572 4.912 4.340 -0.000 0.000 0.303 38 R C 0.154 176.471 176.300 0.028 0.000 0.968 38 R CA -0.523 55.657 56.100 0.134 0.000 0.889 38 R CB 0.783 31.131 30.300 0.081 0.000 1.123 38 R HN 0.324 nan 8.270 nan 0.000 0.455 39 Q N 4.737 124.458 119.800 -0.131 0.000 2.296 39 Q HA 0.119 4.459 4.340 -0.000 0.000 0.262 39 Q C -0.079 175.802 176.000 -0.198 0.000 0.981 39 Q CA -0.088 55.458 55.803 -0.427 0.000 0.905 39 Q CB 0.870 29.381 28.738 -0.378 0.000 1.186 39 Q HN 0.665 nan 8.270 nan 0.000 0.399 40 I N 3.469 123.941 120.570 -0.164 0.000 4.312 40 I HA 0.251 4.421 4.170 -0.000 0.000 0.324 40 I C -0.401 175.795 176.117 0.131 0.000 1.298 40 I CA 0.245 61.563 61.300 0.029 0.000 1.231 40 I CB -0.067 38.019 38.000 0.143 0.000 1.152 40 I HN 0.734 nan 8.210 nan 0.000 0.421 41 W N 1.320 122.545 121.300 -0.125 0.000 3.479 41 W HA 0.639 5.299 4.660 -0.000 0.000 0.304 41 W C -1.676 174.765 176.519 -0.130 0.000 1.243 41 W CA -0.581 56.723 57.345 -0.068 0.000 1.202 41 W CB 1.293 30.771 29.460 0.031 0.000 1.346 41 W HN -0.079 nan 8.180 nan 0.000 0.539 42 A N 2.138 124.036 122.820 -1.536 0.000 2.515 42 A HA 0.543 4.863 4.320 -0.000 0.000 0.296 42 A C 0.479 176.929 177.584 -1.890 0.000 1.094 42 A CA 0.012 51.252 52.037 -1.329 0.000 0.718 42 A CB 1.508 20.105 19.000 -0.672 0.000 1.307 42 A HN 1.117 nan 8.150 nan 0.000 0.408 43 S N -0.029 114.949 115.700 -1.204 0.000 2.481 43 S HA 0.015 4.484 4.470 -0.000 0.000 0.231 43 S C 0.135 174.415 174.600 -0.534 0.000 0.996 43 S CA 1.218 58.838 58.200 -0.967 0.000 0.942 43 S CB -0.322 62.347 63.200 -0.883 0.000 0.768 43 S HN 0.748 nan 8.310 nan 0.000 0.520 44 D N 1.047 121.179 120.400 -0.446 0.000 2.772 44 D HA -0.111 4.529 4.640 -0.000 0.000 0.233 44 D C 0.448 176.665 176.300 -0.138 0.000 1.143 44 D CA 1.531 55.383 54.000 -0.247 0.000 0.700 44 D CB -1.852 38.830 40.800 -0.197 0.000 1.076 44 D HN 0.788 nan 8.370 nan 0.000 0.430 45 T N -2.925 111.537 114.554 -0.154 0.000 3.339 45 T HA 0.124 4.474 4.350 -0.000 0.000 0.292 45 T C 0.157 174.819 174.700 -0.063 0.000 1.012 45 T CA -0.590 61.469 62.100 -0.067 0.000 0.937 45 T CB 0.388 69.240 68.868 -0.026 0.000 1.164 45 T HN 0.163 nan 8.240 nan 0.000 0.509 46 D N 1.172 121.520 120.400 -0.086 0.000 2.423 46 D HA 0.279 4.919 4.640 -0.000 0.000 0.238 46 D C 1.393 177.674 176.300 -0.033 0.000 1.142 46 D CA 0.730 54.693 54.000 -0.062 0.000 0.884 46 D CB 0.423 41.180 40.800 -0.071 0.000 1.199 46 D HN 0.438 nan 8.370 nan 0.000 0.438 47 G N 2.194 110.983 108.800 -0.019 0.000 2.196 47 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.268 47 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.268 47 G C 0.757 175.660 174.900 0.005 0.000 0.975 47 G CA 0.686 45.783 45.100 -0.006 0.000 0.648 47 G HN 0.595 nan 8.290 nan 0.000 0.538 48 Q N -0.094 119.711 119.800 0.009 0.000 2.322 48 Q HA 0.466 4.806 4.340 -0.000 0.000 0.203 48 Q C 1.102 177.125 176.000 0.039 0.000 0.923 48 Q CA 0.684 56.502 55.803 0.025 0.000 0.949 48 Q CB 0.292 29.050 28.738 0.033 0.000 1.039 48 Q HN 1.141 nan 8.270 nan 0.000 0.496 49 G N -1.569 107.251 108.800 0.034 0.000 2.340 49 G HA2 0.197 4.157 3.960 -0.000 0.000 0.300 49 G HA3 0.197 4.157 3.960 -0.000 0.000 0.300 49 G C -1.418 173.505 174.900 0.038 0.000 1.488 49 G CA -0.611 44.516 45.100 0.044 0.000 0.878 49 G HN -0.053 nan 8.290 nan 0.000 0.618 50 S N -1.268 114.457 115.700 0.040 0.000 2.713 50 S HA 0.544 5.014 4.470 -0.000 0.000 0.296 50 S C 0.663 175.294 174.600 0.051 0.000 1.114 50 S CA 0.261 58.482 58.200 0.035 0.000 0.997 50 S CB 0.684 63.899 63.200 0.025 0.000 1.249 50 S HN 0.879 nan 8.310 nan 0.000 0.534 51 Q N 0.115 119.944 119.800 0.048 0.000 2.348 51 Q HA -0.211 4.129 4.340 -0.000 0.000 0.357 51 Q C -0.600 175.463 176.000 0.106 0.000 1.284 51 Q CA 0.047 55.891 55.803 0.069 0.000 1.092 51 Q CB -1.947 26.825 28.738 0.057 0.000 1.316 51 Q HN 0.472 nan 8.270 nan 0.000 0.399 52 c N 0.828 119.488 118.600 0.100 0.000 2.539 52 c HA 0.510 5.080 4.570 -0.000 0.000 0.392 52 c C 1.029 175.210 174.090 0.153 0.000 1.269 52 c CA -0.411 55.992 56.329 0.124 0.000 2.250 52 c CB 0.448 43.010 42.510 0.086 0.000 2.584 52 c HN 0.587 nan 8.230 nan 0.000 0.589 53 R N 2.343 122.951 120.500 0.180 0.000 2.867 53 R HA 0.825 5.165 4.340 -0.000 0.000 0.268 53 R C -1.969 174.392 176.300 0.102 0.000 1.014 53 R CA -0.791 55.402 56.100 0.155 0.000 0.946 53 R CB 1.129 31.559 30.300 0.217 0.000 1.208 53 R HN 0.495 nan 8.270 nan 0.000 0.477 54 L N 0.963 122.202 121.223 0.027 0.000 2.313 54 L HA 0.517 4.857 4.340 -0.000 0.000 0.283 54 L C -0.874 175.998 176.870 0.004 0.000 1.013 54 L CA 0.088 54.943 54.840 0.025 0.000 0.816 54 L CB 1.971 44.038 42.059 0.013 0.000 1.236 54 L HN 0.911 nan 8.230 nan 0.000 0.419 55 T N 4.339 118.920 114.554 0.044 0.000 2.906 55 T HA 0.628 4.978 4.350 -0.000 0.000 0.295 55 T C -1.628 173.104 174.700 0.054 0.000 1.075 55 T CA -0.531 61.599 62.100 0.050 0.000 1.005 55 T CB 1.176 70.114 68.868 0.116 0.000 1.136 55 T HN 0.557 nan 8.240 nan 0.000 0.498 56 L N 3.790 125.046 121.223 0.055 0.000 2.305 56 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 56 L C 0.220 177.119 176.870 0.048 0.000 1.013 56 L CA -0.360 54.511 54.840 0.051 0.000 0.819 56 L CB 1.024 43.125 42.059 0.070 0.000 1.227 56 L HN 0.631 nan 8.230 nan 0.000 0.417 57 R N 1.675 122.188 120.500 0.021 0.000 2.679 57 R HA 0.159 4.499 4.340 -0.000 0.000 0.269 57 R C 1.194 177.507 176.300 0.021 0.000 1.076 57 R CA 0.506 56.623 56.100 0.027 0.000 1.160 57 R CB 1.031 31.339 30.300 0.013 0.000 1.054 57 R HN 0.855 nan 8.270 nan 0.000 0.507 58 S N 0.267 116.004 115.700 0.061 0.000 2.603 58 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 58 S C 0.677 175.378 174.600 0.169 0.000 0.972 58 S CA 1.262 59.540 58.200 0.130 0.000 0.935 58 S CB -0.093 63.173 63.200 0.110 0.000 0.769 58 S HN 0.706 nan 8.310 nan 0.000 0.536 59 D N -1.349 119.051 120.400 0.001 0.000 2.469 59 D HA 0.303 4.943 4.640 -0.000 0.000 0.213 59 D C 1.326 177.277 176.300 -0.582 0.000 1.135 59 D CA 0.454 54.420 54.000 -0.057 0.000 0.834 59 D CB -0.262 40.566 40.800 0.047 0.000 1.009 59 D HN 0.471 nan 8.370 nan 0.000 0.507 60 G N 0.237 108.614 108.800 -0.705 0.000 2.194 60 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.236 60 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.236 60 G C -0.159 174.584 174.900 -0.262 0.000 0.987 60 G CA -0.344 44.303 45.100 -0.756 0.000 0.635 60 G HN 0.323 nan 8.290 nan 0.000 0.520 61 N N 0.785 119.421 118.700 -0.107 0.000 2.406 61 N HA 0.395 5.135 4.740 -0.000 0.000 0.251 61 N C -0.061 175.429 175.510 -0.033 0.000 1.069 61 N CA -0.292 52.735 53.050 -0.038 0.000 0.947 61 N CB 1.364 39.879 38.487 0.048 0.000 1.111 61 N HN 0.293 nan 8.380 nan 0.000 0.497 62 L N 5.420 126.634 121.223 -0.014 0.000 2.456 62 L HA 0.269 4.609 4.340 -0.000 0.000 0.277 62 L C -0.474 176.439 176.870 0.073 0.000 1.124 62 L CA 0.329 55.214 54.840 0.075 0.000 0.880 62 L CB -0.168 42.006 42.059 0.192 0.000 1.192 62 L HN 0.354 nan 8.230 nan 0.000 0.463 63 I N 6.375 126.954 120.570 0.015 0.000 2.441 63 I HA 0.333 4.502 4.170 -0.000 0.000 0.295 63 I C -0.033 176.031 176.117 -0.088 0.000 0.994 63 I CA -0.543 60.686 61.300 -0.118 0.000 1.144 63 I CB 1.813 39.552 38.000 -0.435 0.000 1.314 63 I HN 0.467 nan 8.210 nan 0.000 0.445 64 I N 5.716 126.281 120.570 -0.008 0.000 2.336 64 I HA 0.254 4.423 4.170 -0.000 0.000 0.292 64 I C -1.025 175.043 176.117 -0.082 0.000 0.991 64 I CA -0.599 60.719 61.300 0.031 0.000 1.227 64 I CB 1.217 39.308 38.000 0.152 0.000 1.366 64 I HN 0.349 nan 8.210 nan 0.000 0.466 65 Y N 4.632 125.000 120.300 0.114 0.000 2.341 65 Y HA 0.245 4.795 4.550 -0.000 0.000 0.337 65 Y C 0.301 176.254 175.900 0.089 0.000 1.014 65 Y CA -1.363 56.794 58.100 0.095 0.000 1.111 65 Y CB 1.012 39.523 38.460 0.085 0.000 1.194 65 Y HN 0.532 nan 8.280 nan 0.000 0.462 66 D N 0.976 121.531 120.400 0.257 0.000 2.388 66 D HA 0.018 4.658 4.640 -0.000 0.000 0.254 66 D C 0.749 177.132 176.300 0.139 0.000 1.111 66 D CA -0.425 53.672 54.000 0.161 0.000 0.993 66 D CB 0.729 41.600 40.800 0.119 0.000 1.118 66 D HN 0.656 nan 8.370 nan 0.000 0.502 67 D N -0.041 120.417 120.400 0.097 0.000 2.239 67 D HA -0.271 4.369 4.640 -0.000 0.000 0.202 67 D C 0.178 176.507 176.300 0.048 0.000 0.993 67 D CA 0.849 54.890 54.000 0.068 0.000 0.874 67 D CB -0.725 40.104 40.800 0.048 0.000 0.922 67 D HN 0.506 nan 8.370 nan 0.000 0.464 68 N N 0.944 119.676 118.700 0.053 0.000 2.623 68 N HA 0.008 4.748 4.740 -0.000 0.000 0.263 68 N C -0.436 175.095 175.510 0.035 0.000 1.218 68 N CA -0.228 52.844 53.050 0.037 0.000 0.949 68 N CB -0.246 38.267 38.487 0.043 0.000 1.270 68 N HN 0.098 nan 8.380 nan 0.000 0.507 69 N N 1.156 119.861 118.700 0.009 0.000 2.712 69 N HA -0.226 4.514 4.740 -0.000 0.000 0.261 69 N C -0.681 174.855 175.510 0.044 0.000 0.950 69 N CA 0.978 53.979 53.050 -0.082 0.000 0.821 69 N CB -0.285 38.084 38.487 -0.196 0.000 0.919 69 N HN 0.545 nan 8.380 nan 0.000 0.551 70 M N 0.580 120.305 119.600 0.209 0.000 2.364 70 M HA 0.216 4.696 4.480 -0.000 0.000 0.334 70 M C 0.130 176.645 176.300 0.359 0.000 1.107 70 M CA -0.739 54.712 55.300 0.252 0.000 0.988 70 M CB 2.198 34.882 32.600 0.140 0.000 1.673 70 M HN -0.278 nan 8.290 nan 0.000 0.441 71 V N 4.730 124.831 119.914 0.311 0.000 2.540 71 V HA 0.000 4.120 4.120 -0.000 0.000 0.297 71 V C 0.817 176.967 176.094 0.093 0.000 1.024 71 V CA 0.249 62.610 62.300 0.101 0.000 1.105 71 V CB 0.788 32.637 31.823 0.043 0.000 0.938 71 V HN 0.824 nan 8.190 nan 0.000 0.482 72 V N 3.821 123.788 119.914 0.088 0.000 3.307 72 V HA 0.290 4.409 4.120 -0.000 0.000 0.244 72 V C 0.057 176.279 176.094 0.212 0.000 1.196 72 V CA 0.103 62.483 62.300 0.133 0.000 1.132 72 V CB 0.560 32.465 31.823 0.137 0.000 0.875 72 V HN 0.829 nan 8.190 nan 0.000 0.468 73 W N -0.869 120.414 121.300 -0.028 0.000 3.137 73 W HA 0.679 5.339 4.660 -0.000 0.000 0.324 73 W C -0.519 175.984 176.519 -0.028 0.000 1.253 73 W CA -0.132 57.211 57.345 -0.005 0.000 1.183 73 W CB 1.778 31.252 29.460 0.024 0.000 1.424 73 W HN 0.117 nan 8.180 nan 0.000 0.566 74 G N 0.617 108.938 108.800 -0.798 0.000 2.698 74 G HA2 0.376 4.336 3.960 -0.000 0.000 0.293 74 G HA3 0.376 4.336 3.960 -0.000 0.000 0.293 74 G C 0.003 174.144 174.900 -1.264 0.000 1.437 74 G CA -0.120 44.530 45.100 -0.750 0.000 0.852 74 G HN 0.847 nan 8.290 nan 0.000 0.499 75 S N -0.112 115.164 115.700 -0.708 0.000 2.461 75 S HA 0.021 4.490 4.470 -0.000 0.000 0.228 75 S C 0.595 174.979 174.600 -0.359 0.000 1.005 75 S CA 1.013 58.911 58.200 -0.503 0.000 0.942 75 S CB -0.122 62.969 63.200 -0.180 0.000 0.776 75 S HN 0.648 nan 8.310 nan 0.000 0.514 76 D N 0.761 120.997 120.400 -0.273 0.000 2.890 76 D HA -0.164 4.476 4.640 -0.000 0.000 0.226 76 D C -0.600 175.572 176.300 -0.214 0.000 1.207 76 D CA 1.071 54.995 54.000 -0.127 0.000 0.764 76 D CB -1.644 39.071 40.800 -0.143 0.000 0.948 76 D HN 0.559 nan 8.370 nan 0.000 0.404 77 C N 2.714 121.897 119.300 -0.196 0.000 3.101 77 C HA 0.450 4.909 4.460 -0.000 0.000 0.401 77 C C -1.081 173.766 174.990 -0.238 0.000 1.075 77 C CA -0.876 57.893 59.018 -0.415 0.000 1.281 77 C CB -0.310 27.242 27.740 -0.312 0.000 1.667 77 C HN 0.488 nan 8.230 nan 0.000 0.517 78 W N 4.795 126.014 121.300 -0.135 0.000 2.671 78 W HA 0.936 5.596 4.660 -0.000 0.000 0.360 78 W C 0.165 176.626 176.519 -0.097 0.000 1.128 78 W CA -0.228 57.021 57.345 -0.160 0.000 1.184 78 W CB 0.610 30.001 29.460 -0.115 0.000 1.415 78 W HN 0.923 nan 8.180 nan 0.000 0.604 79 G N -0.405 108.504 108.800 0.181 0.000 2.975 79 G HA2 0.273 4.233 3.960 -0.000 0.000 0.291 79 G HA3 0.273 4.233 3.960 -0.000 0.000 0.291 79 G C -1.378 173.721 174.900 0.331 0.000 1.334 79 G CA -1.499 43.745 45.100 0.240 0.000 0.843 79 G HN 0.748 nan 8.290 nan 0.000 0.548 80 N N 0.057 118.935 118.700 0.297 0.000 2.225 80 N HA -0.113 4.627 4.740 -0.000 0.000 0.257 80 N C 0.272 175.954 175.510 0.286 0.000 1.252 80 N CA 0.300 53.491 53.050 0.234 0.000 0.833 80 N CB 0.185 38.770 38.487 0.164 0.000 1.068 80 N HN 0.487 nan 8.380 nan 0.000 0.468 81 N N 0.321 119.135 118.700 0.190 0.000 2.407 81 N HA 0.175 4.915 4.740 -0.000 0.000 0.250 81 N C 0.369 175.996 175.510 0.195 0.000 1.236 81 N CA 1.101 54.259 53.050 0.180 0.000 0.879 81 N CB 0.519 39.065 38.487 0.098 0.000 1.088 81 N HN 0.628 nan 8.380 nan 0.000 0.450 82 G N 0.410 109.353 108.800 0.238 0.000 2.623 82 G HA2 0.216 4.176 3.960 -0.000 0.000 0.085 82 G HA3 0.216 4.176 3.960 -0.000 0.000 0.085 82 G C -1.509 173.483 174.900 0.154 0.000 1.116 82 G CA -0.427 44.749 45.100 0.127 0.000 1.200 82 G HN 0.521 nan 8.290 nan 0.000 0.556 83 T N 0.721 115.308 114.554 0.056 0.000 3.011 83 T HA 0.654 5.004 4.350 -0.000 0.000 0.303 83 T C -1.772 172.946 174.700 0.030 0.000 0.997 83 T CA -0.161 62.005 62.100 0.108 0.000 1.007 83 T CB 1.387 70.270 68.868 0.025 0.000 1.017 83 T HN 0.398 nan 8.240 nan 0.000 0.443 84 Y N 0.866 121.200 120.300 0.056 0.000 2.587 84 Y HA 0.779 5.329 4.550 -0.000 0.000 0.337 84 Y C 0.143 176.092 175.900 0.082 0.000 1.065 84 Y CA -1.439 56.705 58.100 0.074 0.000 1.126 84 Y CB 1.641 40.144 38.460 0.072 0.000 1.279 84 Y HN 0.758 nan 8.280 nan 0.000 0.489 85 A N 1.946 124.938 122.820 0.287 0.000 2.319 85 A HA 0.632 4.952 4.320 -0.000 0.000 0.310 85 A C -1.769 175.957 177.584 0.238 0.000 1.152 85 A CA -0.608 51.561 52.037 0.220 0.000 0.783 85 A CB 0.635 19.742 19.000 0.179 0.000 1.184 85 A HN 0.649 nan 8.150 nan 0.000 0.474 86 L N 4.046 125.377 121.223 0.181 0.000 2.276 86 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 86 L C -0.312 176.665 176.870 0.178 0.000 1.061 86 L CA -0.155 54.787 54.840 0.171 0.000 0.807 86 L CB 1.485 43.636 42.059 0.152 0.000 1.177 86 L HN 0.807 nan 8.230 nan 0.000 0.429 87 V N 6.280 126.319 119.914 0.208 0.000 2.638 87 V HA 0.537 4.656 4.120 -0.000 0.000 0.306 87 V C -1.352 174.853 176.094 0.184 0.000 1.052 87 V CA -0.863 61.552 62.300 0.193 0.000 0.885 87 V CB 1.938 33.900 31.823 0.231 0.000 0.999 87 V HN 0.777 nan 8.190 nan 0.000 0.424 88 L N 6.165 127.479 121.223 0.150 0.000 2.260 88 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 88 L C 0.265 177.200 176.870 0.109 0.000 1.057 88 L CA 0.562 55.490 54.840 0.146 0.000 0.811 88 L CB 1.045 43.178 42.059 0.124 0.000 1.184 88 L HN 0.845 nan 8.230 nan 0.000 0.429 89 Q N 3.312 123.157 119.800 0.074 0.000 2.230 89 Q HA 0.207 4.546 4.340 -0.000 0.000 0.248 89 Q C 0.323 176.329 176.000 0.009 0.000 0.915 89 Q CA -0.457 55.372 55.803 0.044 0.000 0.900 89 Q CB 1.312 30.073 28.738 0.038 0.000 1.229 89 Q HN 0.584 nan 8.270 nan 0.000 0.439 90 Q N 1.011 120.841 119.800 0.050 0.000 2.576 90 Q HA -0.187 4.153 4.340 -0.000 0.000 0.218 90 Q C 0.294 176.334 176.000 0.066 0.000 0.983 90 Q CA 1.122 56.982 55.803 0.095 0.000 0.920 90 Q CB 0.191 28.978 28.738 0.082 0.000 0.973 90 Q HN 0.575 nan 8.270 nan 0.000 0.528 91 D N -3.035 117.323 120.400 -0.070 0.000 2.431 91 D HA 0.116 4.756 4.640 -0.000 0.000 0.213 91 D C 1.072 177.110 176.300 -0.437 0.000 1.130 91 D CA 0.656 54.583 54.000 -0.122 0.000 0.834 91 D CB 0.570 41.337 40.800 -0.055 0.000 0.985 91 D HN 0.155 nan 8.370 nan 0.000 0.504 92 G N 0.371 108.668 108.800 -0.838 0.000 2.284 92 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 92 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 92 G C 0.069 174.695 174.900 -0.456 0.000 1.009 92 G CA -0.011 44.328 45.100 -1.268 0.000 0.625 92 G HN 0.332 nan 8.290 nan 0.000 0.501 93 L N 1.619 122.681 121.223 -0.269 0.000 2.380 93 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 93 L C 0.432 177.272 176.870 -0.051 0.000 1.138 93 L CA -0.780 53.948 54.840 -0.188 0.000 0.832 93 L CB 0.378 42.315 42.059 -0.202 0.000 1.124 93 L HN 0.306 nan 8.230 nan 0.000 0.454 94 F N 1.694 121.539 119.950 -0.176 0.000 2.347 94 F HA 0.704 5.230 4.527 -0.000 0.000 0.366 94 F C -0.619 175.091 175.800 -0.150 0.000 1.107 94 F CA -1.158 56.768 58.000 -0.122 0.000 1.058 94 F CB 0.292 39.228 39.000 -0.106 0.000 1.236 94 F HN -0.005 nan 8.300 nan 0.000 0.456 95 V N 4.327 124.130 119.914 -0.185 0.000 2.630 95 V HA 0.484 4.604 4.120 -0.000 0.000 0.305 95 V C 0.079 176.021 176.094 -0.253 0.000 1.046 95 V CA -1.010 61.073 62.300 -0.362 0.000 0.934 95 V CB 2.081 33.554 31.823 -0.583 0.000 1.003 95 V HN 0.730 nan 8.190 nan 0.000 0.451 96 I N 3.300 123.695 120.570 -0.292 0.000 2.312 96 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 96 I C -1.063 174.960 176.117 -0.157 0.000 1.008 96 I CA -0.249 60.994 61.300 -0.096 0.000 1.226 96 I CB 0.816 38.791 38.000 -0.041 0.000 1.371 96 I HN 0.508 nan 8.210 nan 0.000 0.468 97 Y N 4.760 125.134 120.300 0.123 0.000 2.341 97 Y HA 0.448 4.998 4.550 -0.000 0.000 0.340 97 Y C 1.242 177.219 175.900 0.129 0.000 0.997 97 Y CA -0.406 57.752 58.100 0.096 0.000 1.149 97 Y CB 1.201 39.688 38.460 0.045 0.000 1.171 97 Y HN 0.688 nan 8.280 nan 0.000 0.494 98 G N 5.094 114.027 108.800 0.222 0.000 3.365 98 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.238 98 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.238 98 G C -2.385 172.182 174.900 -0.555 0.000 1.264 98 G CA -0.993 44.111 45.100 0.008 0.000 0.876 98 G HN 0.440 nan 8.290 nan 0.000 0.610 99 P HA 0.163 nan 4.420 nan 0.000 0.271 99 P C 0.393 177.474 177.300 -0.365 0.000 1.238 99 P CA -0.363 62.215 63.100 -0.871 0.000 0.794 99 P CB 0.102 31.532 31.700 -0.449 0.000 0.959 100 V N 0.185 119.947 119.914 -0.253 0.000 2.644 100 V HA -0.096 4.024 4.120 -0.000 0.000 0.305 100 V C 1.528 177.583 176.094 -0.064 0.000 1.053 100 V CA 0.237 62.462 62.300 -0.126 0.000 1.186 100 V CB -0.891 30.871 31.823 -0.102 0.000 0.895 100 V HN 0.504 nan 8.190 nan 0.000 0.490 101 L N 4.306 125.525 121.223 -0.006 0.000 2.416 101 L HA 0.520 4.860 4.340 -0.000 0.000 0.188 101 L C 0.581 177.547 176.870 0.160 0.000 1.145 101 L CA 0.691 55.569 54.840 0.063 0.000 0.826 101 L CB -0.071 42.036 42.059 0.080 0.000 1.064 101 L HN 0.784 nan 8.230 nan 0.000 0.490 102 W N 2.280 123.555 121.300 -0.040 0.000 2.367 102 W HA 0.510 5.170 4.660 -0.000 0.000 0.369 102 W C -1.986 174.514 176.519 -0.030 0.000 1.276 102 W CA -1.811 55.515 57.345 -0.032 0.000 1.415 102 W CB 0.182 29.625 29.460 -0.030 0.000 1.306 102 W HN 0.068 nan 8.180 nan 0.000 0.669 103 P HA -0.210 nan 4.420 nan 0.000 0.014 103 P C -1.276 175.826 177.300 -0.330 0.000 0.585 103 P CA 0.638 63.304 63.100 -0.723 0.000 1.035 103 P CB -0.986 30.287 31.700 -0.711 0.000 1.909 104 L N 1.190 122.270 121.223 -0.238 0.000 2.353 104 L HA 0.683 5.023 4.340 -0.000 0.000 0.270 104 L C 1.173 177.977 176.870 -0.110 0.000 1.003 104 L CA 1.281 56.049 54.840 -0.119 0.000 0.862 104 L CB 1.396 43.425 42.059 -0.049 0.000 1.221 104 L HN 0.612 nan 8.230 nan 0.000 0.430 105 G N 2.047 110.781 108.800 -0.109 0.000 2.562 105 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.250 105 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.250 105 G C 0.746 175.576 174.900 -0.117 0.000 1.269 105 G CA 0.061 45.110 45.100 -0.085 0.000 0.919 105 G HN 0.472 nan 8.290 nan 0.000 0.574 106 L N 0.702 121.881 121.223 -0.074 0.000 2.201 106 L HA 0.144 4.484 4.340 -0.000 0.000 0.212 106 L C 2.031 178.857 176.870 -0.074 0.000 1.105 106 L CA 1.876 56.674 54.840 -0.070 0.000 0.775 106 L CB -0.072 41.973 42.059 -0.024 0.000 0.913 106 L HN 0.731 nan 8.230 nan 0.000 0.440 107 N N -1.242 117.438 118.700 -0.033 0.000 2.058 107 N HA -0.026 4.714 4.740 -0.000 0.000 0.221 107 N C 0.388 176.006 175.510 0.180 0.000 1.418 107 N CA 0.062 53.181 53.050 0.115 0.000 0.826 107 N CB 0.382 38.996 38.487 0.213 0.000 1.175 107 N HN 0.140 nan 8.380 nan 0.000 0.563 108 G N 1.111 109.944 108.800 0.054 0.000 2.441 108 G HA2 0.267 4.227 3.960 -0.000 0.000 0.243 108 G HA3 0.267 4.227 3.960 -0.000 0.000 0.243 108 G C 0.748 175.737 174.900 0.147 0.000 1.281 108 G CA -0.159 44.990 45.100 0.082 0.000 0.854 108 G HN 0.322 nan 8.290 nan 0.000 0.560 109 C N 1.941 121.342 119.300 0.169 0.000 2.576 109 C HA 0.876 5.336 4.460 -0.000 0.000 0.085 109 C C 0.667 175.720 174.990 0.105 0.000 2.426 109 C CA -0.416 58.718 59.018 0.194 0.000 1.639 109 C CB 0.213 28.043 27.740 0.150 0.000 2.479 109 C HN 0.856 nan 8.230 nan 0.000 0.288 110 R N -0.538 120.005 120.500 0.071 0.000 4.599 110 R HA 0.461 4.801 4.340 -0.000 0.000 0.243 110 R C -1.336 174.983 176.300 0.033 0.000 1.010 110 R CA 0.911 57.037 56.100 0.044 0.000 1.340 110 R CB 0.832 31.156 30.300 0.040 0.000 1.223 110 R HN 1.230 nan 8.270 nan 0.000 0.609 111 S N 0.000 115.715 115.700 0.025 0.000 2.498 111 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 111 S CA 0.000 58.211 58.200 0.018 0.000 1.107 111 S CB 0.000 63.209 63.200 0.015 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517