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 3mc0_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGYKASRPSQ EQFSLILESA TPSQTSVYFc ASGGGGTLYX DATA SEQUENCE XXXXXFGAGT RLSVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.031 19.000 0.051 0.000 0.831 3 A N -0.620 122.195 122.820 -0.007 0.000 1.930 3 A HA 0.446 4.767 4.320 0.001 0.000 0.217 3 A C 0.639 178.199 177.584 -0.039 0.000 1.175 3 A CA 2.058 54.038 52.037 -0.096 0.000 0.627 3 A CB -0.454 18.410 19.000 -0.226 0.000 0.815 3 A HN 1.248 nan 8.150 nan 0.000 0.443 4 V N 0.302 120.243 119.914 0.044 0.000 2.577 4 V HA 0.409 4.529 4.120 0.001 0.000 0.303 4 V C -0.846 175.294 176.094 0.076 0.000 1.042 4 V CA -0.497 61.842 62.300 0.065 0.000 0.872 4 V CB 1.838 33.727 31.823 0.109 0.000 0.998 4 V HN 0.207 nan 8.190 nan 0.000 0.423 5 T N 4.902 119.493 114.554 0.062 0.000 2.772 5 T HA 0.406 4.756 4.350 0.001 0.000 0.288 5 T C -0.481 174.272 174.700 0.089 0.000 0.994 5 T CA -0.254 61.889 62.100 0.073 0.000 0.951 5 T CB 1.169 70.071 68.868 0.057 0.000 0.933 5 T HN 0.694 nan 8.240 nan 0.000 0.447 6 Q N 2.727 122.592 119.800 0.108 0.000 2.290 6 Q HA 0.601 4.941 4.340 0.001 0.000 0.259 6 Q C -0.703 175.385 176.000 0.146 0.000 0.941 6 Q CA -0.556 55.338 55.803 0.152 0.000 0.912 6 Q CB 0.759 29.591 28.738 0.158 0.000 1.244 6 Q HN 0.800 nan 8.270 nan 0.000 0.441 7 S N 3.526 119.320 115.700 0.158 0.000 2.564 7 S HA 0.739 5.209 4.470 0.001 0.000 0.274 7 S C -2.801 171.852 174.600 0.087 0.000 1.124 7 S CA -1.369 56.895 58.200 0.106 0.000 0.869 7 S CB 1.958 65.203 63.200 0.074 0.000 1.105 7 S HN 0.495 nan 8.310 nan 0.000 0.472 8 P HA 0.405 nan 4.420 nan 0.000 0.276 8 P C 0.164 177.494 177.300 0.051 0.000 1.261 8 P CA -0.599 62.524 63.100 0.039 0.000 0.800 8 P CB 0.780 32.489 31.700 0.014 0.000 1.066 9 R N -0.028 120.499 120.500 0.045 0.000 2.119 9 R HA 0.162 4.503 4.340 0.001 0.000 0.222 9 R C 0.517 176.835 176.300 0.031 0.000 1.088 9 R CA 0.965 57.090 56.100 0.042 0.000 0.984 9 R CB -0.432 29.893 30.300 0.042 0.000 0.884 9 R HN 0.573 nan 8.270 nan 0.000 0.447 10 N N 0.565 119.280 118.700 0.025 0.000 2.242 10 N HA 0.240 4.981 4.740 0.001 0.000 0.292 10 N C -1.328 174.189 175.510 0.013 0.000 1.125 10 N CA -0.577 52.485 53.050 0.021 0.000 0.783 10 N CB 2.879 41.378 38.487 0.020 0.000 1.558 10 N HN -0.211 nan 8.380 nan 0.000 0.472 11 K N 0.734 121.141 120.400 0.011 0.000 2.550 11 K HA 0.428 4.749 4.320 0.001 0.000 0.252 11 K C -1.986 174.616 176.600 0.002 0.000 0.943 11 K CA -0.461 55.825 56.287 -0.003 0.000 0.806 11 K CB 1.516 34.002 32.500 -0.023 0.000 1.289 11 K HN 0.218 nan 8.250 nan 0.000 0.435 12 V N 3.051 122.964 119.914 -0.002 0.000 2.448 12 V HA 0.913 5.033 4.120 0.001 0.000 0.295 12 V C -0.475 175.613 176.094 -0.010 0.000 1.025 12 V CA -0.443 61.856 62.300 -0.001 0.000 0.859 12 V CB 1.196 33.020 31.823 0.002 0.000 0.988 12 V HN 0.925 nan 8.190 nan 0.000 0.431 13 A N 4.139 126.952 122.820 -0.012 0.000 2.479 13 A HA 0.970 5.291 4.320 0.001 0.000 0.296 13 A C -0.600 176.973 177.584 -0.018 0.000 1.121 13 A CA -0.590 51.434 52.037 -0.022 0.000 0.743 13 A CB 2.135 21.114 19.000 -0.035 0.000 1.323 13 A HN 1.286 nan 8.150 nan 0.000 0.415 14 V N -1.537 118.364 119.914 -0.023 0.000 2.834 14 V HA 0.697 4.818 4.120 0.001 0.000 0.313 14 V C 0.296 176.374 176.094 -0.027 0.000 1.060 14 V CA -0.560 61.728 62.300 -0.021 0.000 0.989 14 V CB 0.942 32.754 31.823 -0.019 0.000 1.041 14 V HN 0.868 nan 8.190 nan 0.000 0.459 15 T N 3.197 117.737 114.554 -0.024 0.000 2.849 15 T HA 0.373 4.724 4.350 0.001 0.000 0.289 15 T C 1.338 176.017 174.700 -0.034 0.000 1.010 15 T CA 1.552 63.634 62.100 -0.030 0.000 1.161 15 T CB -0.062 68.791 68.868 -0.025 0.000 0.989 15 T HN 2.145 nan 8.240 nan 0.000 0.523 16 G N 2.768 111.542 108.800 -0.044 0.000 2.179 16 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 16 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 16 G C -0.006 174.865 174.900 -0.048 0.000 0.977 16 G CA 0.300 45.373 45.100 -0.046 0.000 0.641 16 G HN 0.834 nan 8.290 nan 0.000 0.533 17 E N 0.652 120.822 120.200 -0.049 0.000 2.354 17 E HA 0.413 4.764 4.350 0.001 0.000 0.269 17 E C 0.449 177.010 176.600 -0.065 0.000 1.036 17 E CA -0.570 55.799 56.400 -0.050 0.000 0.876 17 E CB 0.354 30.027 29.700 -0.045 0.000 1.009 17 E HN 0.273 nan 8.360 nan 0.000 0.416 18 K N 3.249 123.610 120.400 -0.064 0.000 2.312 18 K HA 0.206 4.527 4.320 0.001 0.000 0.287 18 K C -1.400 175.149 176.600 -0.086 0.000 1.062 18 K CA -0.414 55.827 56.287 -0.077 0.000 0.934 18 K CB 0.733 33.194 32.500 -0.066 0.000 1.027 18 K HN 0.241 nan 8.250 nan 0.000 0.478 19 V N 3.922 123.769 119.914 -0.112 0.000 2.487 19 V HA 0.265 4.386 4.120 0.001 0.000 0.298 19 V C -0.567 175.426 176.094 -0.168 0.000 1.028 19 V CA -0.760 61.461 62.300 -0.131 0.000 0.860 19 V CB 2.042 33.776 31.823 -0.148 0.000 0.991 19 V HN 0.820 nan 8.190 nan 0.000 0.427 20 T N 6.574 121.034 114.554 -0.155 0.000 2.786 20 T HA 0.614 4.965 4.350 0.001 0.000 0.283 20 T C -0.359 174.221 174.700 -0.200 0.000 0.992 20 T CA -0.308 61.683 62.100 -0.182 0.000 0.954 20 T CB 0.746 69.543 68.868 -0.118 0.000 0.934 20 T HN 0.348 nan 8.240 nan 0.000 0.440 21 L N 2.538 123.560 121.223 -0.335 0.000 2.307 21 L HA 0.611 4.951 4.340 0.001 0.000 0.282 21 L C 0.386 177.223 176.870 -0.056 0.000 1.051 21 L CA -0.719 53.953 54.840 -0.280 0.000 0.804 21 L CB 1.382 43.053 42.059 -0.646 0.000 1.197 21 L HN 0.549 nan 8.230 nan 0.000 0.431 22 S N 0.897 116.707 115.700 0.183 0.000 2.578 22 S HA 0.525 4.996 4.470 0.001 0.000 0.301 22 S C -0.955 173.898 174.600 0.421 0.000 1.091 22 S CA -0.583 57.787 58.200 0.284 0.000 1.032 22 S CB 2.058 65.350 63.200 0.153 0.000 1.064 22 S HN 0.707 nan 8.310 nan 0.000 0.508 23 c N 2.914 121.725 118.600 0.351 0.000 2.446 23 c HA 0.690 5.261 4.570 0.001 0.000 0.329 23 c C -0.784 173.387 174.090 0.136 0.000 1.166 23 c CA -0.319 56.111 56.329 0.168 0.000 1.341 23 c CB 0.411 42.890 42.510 -0.051 0.000 1.970 23 c HN 0.997 nan 8.230 nan 0.000 0.452 24 Q N 4.012 123.867 119.800 0.093 0.000 2.333 24 Q HA 0.722 5.063 4.340 0.001 0.000 0.267 24 Q C -0.935 175.089 176.000 0.039 0.000 1.012 24 Q CA -0.162 55.682 55.803 0.069 0.000 0.824 24 Q CB 1.506 30.280 28.738 0.060 0.000 1.290 24 Q HN 0.833 nan 8.270 nan 0.000 0.449 25 Q N 0.609 120.420 119.800 0.019 0.000 2.394 25 Q HA 0.527 4.867 4.340 0.001 0.000 0.273 25 Q C -0.404 175.560 176.000 -0.059 0.000 1.089 25 Q CA -0.632 55.158 55.803 -0.022 0.000 0.812 25 Q CB 1.759 30.486 28.738 -0.018 0.000 1.353 25 Q HN 0.638 nan 8.270 nan 0.000 0.438 26 T N -2.538 111.956 114.554 -0.100 0.000 3.054 26 T HA 0.161 4.512 4.350 0.001 0.000 0.255 26 T C 0.125 174.714 174.700 -0.184 0.000 1.035 26 T CA -0.045 61.989 62.100 -0.111 0.000 0.941 26 T CB -0.242 68.575 68.868 -0.084 0.000 1.026 26 T HN 0.531 nan 8.240 nan 0.000 0.533 27 N N 2.657 121.170 118.700 -0.312 0.000 2.461 27 N HA 0.088 4.828 4.740 0.001 0.000 0.188 27 N C 0.663 175.884 175.510 -0.482 0.000 1.134 27 N CA 0.069 52.807 53.050 -0.519 0.000 0.878 27 N CB -0.609 37.251 38.487 -1.045 0.000 0.972 27 N HN 0.604 nan 8.380 nan 0.000 0.456 28 N N 0.497 119.031 118.700 -0.277 0.000 2.725 28 N HA -0.222 4.518 4.740 0.001 0.000 0.249 28 N C -1.144 174.311 175.510 -0.092 0.000 1.103 28 N CA 0.119 53.079 53.050 -0.150 0.000 0.707 28 N CB -0.763 37.664 38.487 -0.100 0.000 1.043 28 N HN 0.353 nan 8.380 nan 0.000 0.553 29 H N 0.426 119.483 119.070 -0.022 0.000 2.732 29 H HA 0.099 4.655 4.556 0.001 0.000 0.351 29 H C 1.290 176.609 175.328 -0.015 0.000 1.090 29 H CA -0.102 55.944 56.048 -0.002 0.000 1.431 29 H CB 0.909 30.683 29.762 0.020 0.000 1.447 29 H HN 0.244 nan 8.280 nan 0.000 0.582 30 N N 1.587 120.366 118.700 0.131 0.000 2.216 30 N HA -0.108 4.632 4.740 0.001 0.000 0.183 30 N C -0.172 175.338 175.510 -0.000 0.000 1.017 30 N CA 0.772 53.855 53.050 0.055 0.000 0.861 30 N CB 0.172 38.695 38.487 0.060 0.000 0.986 30 N HN 0.494 nan 8.380 nan 0.000 0.428 31 N N 0.601 119.300 118.700 -0.002 0.000 2.421 31 N HA 0.333 5.074 4.740 0.001 0.000 0.285 31 N C -0.418 174.888 175.510 -0.341 0.000 1.027 31 N CA 0.053 52.992 53.050 -0.185 0.000 0.918 31 N CB 1.743 40.199 38.487 -0.051 0.000 1.152 31 N HN 0.043 nan 8.380 nan 0.000 0.485 32 M N 1.556 120.744 119.600 -0.686 0.000 2.619 32 M HA 0.481 4.961 4.480 0.001 0.000 0.297 32 M C -1.516 174.332 176.300 -0.754 0.000 1.229 32 M CA -0.691 54.286 55.300 -0.538 0.000 0.860 32 M CB 2.307 34.681 32.600 -0.377 0.000 1.741 32 M HN 0.407 nan 8.290 nan 0.000 0.462 33 Y N -0.722 119.617 120.300 0.064 0.000 2.479 33 Y HA 0.407 4.958 4.550 0.001 0.000 0.338 33 Y C -1.621 174.320 175.900 0.068 0.000 1.055 33 Y CA -0.592 57.570 58.100 0.103 0.000 1.023 33 Y CB 1.696 40.104 38.460 -0.087 0.000 1.287 33 Y HN 0.653 nan 8.280 nan 0.000 0.447 34 W N 3.081 124.538 121.300 0.263 0.000 2.532 34 W HA 0.641 5.301 4.660 0.001 0.000 0.321 34 W C -1.300 175.228 176.519 0.014 0.000 1.037 34 W CA -0.569 56.871 57.345 0.158 0.000 1.220 34 W CB 1.317 30.769 29.460 -0.014 0.000 1.361 34 W HN 0.431 nan 8.180 nan 0.000 0.468 35 Y N 1.593 122.224 120.300 0.551 0.000 2.630 35 Y HA 0.613 5.163 4.550 0.001 0.000 0.337 35 Y C 0.108 176.187 175.900 0.298 0.000 1.051 35 Y CA -1.497 56.818 58.100 0.358 0.000 1.121 35 Y CB 1.811 40.474 38.460 0.339 0.000 1.299 35 Y HN 0.304 nan 8.280 nan 0.000 0.498 36 R N 0.920 121.579 120.500 0.265 0.000 2.670 36 R HA 0.487 4.827 4.340 0.001 0.000 0.289 36 R C -1.373 174.962 176.300 0.058 0.000 0.965 36 R CA -1.060 55.001 56.100 -0.065 0.000 0.899 36 R CB 1.967 32.008 30.300 -0.432 0.000 1.173 36 R HN 0.652 nan 8.270 nan 0.000 0.456 37 Q N 2.749 122.581 119.800 0.053 0.000 2.314 37 Q HA 0.203 4.544 4.340 0.001 0.000 0.259 37 Q C -1.291 174.730 176.000 0.036 0.000 0.951 37 Q CA -0.410 55.455 55.803 0.103 0.000 0.909 37 Q CB 1.277 30.169 28.738 0.258 0.000 1.236 37 Q HN 0.666 nan 8.270 nan 0.000 0.444 38 D N 2.827 123.264 120.400 0.061 0.000 2.671 38 D HA 0.198 4.838 4.640 0.001 0.000 0.232 38 D C -0.694 175.671 176.300 0.107 0.000 1.114 38 D CA -0.496 53.547 54.000 0.072 0.000 0.858 38 D CB 1.985 42.824 40.800 0.065 0.000 1.544 38 D HN 0.450 nan 8.370 nan 0.000 0.471 39 T N 0.389 114.991 114.554 0.081 0.000 2.891 39 T HA 0.279 4.630 4.350 0.001 0.000 0.296 39 T C 1.395 176.126 174.700 0.053 0.000 1.025 39 T CA 1.316 63.448 62.100 0.054 0.000 1.149 39 T CB 0.289 69.179 68.868 0.037 0.000 1.007 39 T HN 0.738 nan 8.240 nan 0.000 0.528 40 G N 2.558 111.333 108.800 -0.041 0.000 2.184 40 G HA2 -0.272 3.689 3.960 0.001 0.000 0.264 40 G HA3 -0.272 3.689 3.960 0.001 0.000 0.264 40 G C 0.471 175.126 174.900 -0.408 0.000 0.975 40 G CA 0.424 45.406 45.100 -0.197 0.000 0.642 40 G HN 0.882 nan 8.290 nan 0.000 0.536 41 H N -0.461 118.605 119.070 -0.006 0.000 3.398 41 H HA 0.363 4.919 4.556 0.001 0.000 0.260 41 H C 1.820 177.145 175.328 -0.005 0.000 1.189 41 H CA 0.547 56.596 56.048 0.001 0.000 1.145 41 H CB 0.720 30.489 29.762 0.012 0.000 1.599 41 H HN 1.244 nan 8.280 nan 0.000 0.615 42 G N 2.019 110.847 108.800 0.046 0.000 2.582 42 G HA2 -0.312 3.649 3.960 0.001 0.000 0.288 42 G HA3 -0.312 3.649 3.960 0.001 0.000 0.288 42 G C -0.224 174.682 174.900 0.010 0.000 1.247 42 G CA 0.019 45.112 45.100 -0.012 0.000 0.972 42 G HN 0.190 nan 8.290 nan 0.000 0.557 43 L N 0.753 121.957 121.223 -0.032 0.000 2.296 43 L HA 0.585 4.926 4.340 0.001 0.000 0.286 43 L C 0.737 177.720 176.870 0.188 0.000 1.023 43 L CA -0.594 54.263 54.840 0.028 0.000 0.812 43 L CB 1.650 43.585 42.059 -0.208 0.000 1.223 43 L HN 0.511 nan 8.230 nan 0.000 0.421 44 R N 2.403 123.065 120.500 0.269 0.000 2.460 44 R HA 0.516 4.856 4.340 0.001 0.000 0.303 44 R C -0.848 175.648 176.300 0.327 0.000 0.968 44 R CA -0.994 55.266 56.100 0.265 0.000 0.889 44 R CB 2.367 32.748 30.300 0.134 0.000 1.123 44 R HN 0.330 nan 8.270 nan 0.000 0.455 45 L N 3.709 125.061 121.223 0.214 0.000 2.305 45 L HA 0.254 4.594 4.340 0.001 0.000 0.281 45 L C 0.285 177.137 176.870 -0.029 0.000 1.085 45 L CA 0.557 55.371 54.840 -0.044 0.000 0.813 45 L CB 0.762 42.777 42.059 -0.073 0.000 1.157 45 L HN 0.735 nan 8.230 nan 0.000 0.436 46 I N 3.241 123.770 120.570 -0.068 0.000 2.899 46 I HA 0.150 4.320 4.170 0.001 0.000 0.257 46 I C 0.203 176.136 176.117 -0.307 0.000 1.115 46 I CA -0.006 61.177 61.300 -0.196 0.000 1.451 46 I CB 0.051 37.861 38.000 -0.316 0.000 1.251 46 I HN 0.521 nan 8.210 nan 0.000 0.456 47 H N -0.931 118.211 119.070 0.120 0.000 2.961 47 H HA 0.437 4.994 4.556 0.001 0.000 0.371 47 H C -1.571 173.975 175.328 0.364 0.000 1.190 47 H CA -0.563 55.593 56.048 0.179 0.000 1.138 47 H CB 2.249 32.098 29.762 0.144 0.000 1.816 47 H HN -0.009 nan 8.280 nan 0.000 0.551 48 Y N -1.072 119.382 120.300 0.257 0.000 2.715 48 Y HA 0.688 5.239 4.550 0.001 0.000 0.331 48 Y C -0.815 174.829 175.900 -0.427 0.000 1.197 48 Y CA -1.102 56.942 58.100 -0.093 0.000 1.079 48 Y CB 1.608 39.890 38.460 -0.297 0.000 1.298 48 Y HN 0.487 nan 8.280 nan 0.000 0.477 49 S N -0.473 114.755 115.700 -0.786 0.000 2.536 49 S HA 0.477 4.948 4.470 0.001 0.000 0.271 49 S C -1.660 172.607 174.600 -0.555 0.000 1.134 49 S CA -0.517 57.199 58.200 -0.806 0.000 0.897 49 S CB 0.703 63.210 63.200 -1.155 0.000 1.094 49 S HN 0.643 nan 8.310 nan 0.000 0.473 50 Y N 2.466 122.636 120.300 -0.217 0.000 2.467 50 Y HA 0.546 5.097 4.550 0.001 0.000 0.250 50 Y C 1.299 177.128 175.900 -0.119 0.000 1.155 50 Y CA 0.274 58.302 58.100 -0.120 0.000 1.249 50 Y CB 0.843 39.283 38.460 -0.034 0.000 1.146 50 Y HN 0.972 nan 8.280 nan 0.000 0.524 51 G N -0.840 107.947 108.800 -0.021 0.000 2.321 51 G HA2 0.428 4.388 3.960 0.001 0.000 0.298 51 G HA3 0.428 4.388 3.960 0.001 0.000 0.298 51 G C -1.368 173.501 174.900 -0.050 0.000 1.385 51 G CA -0.628 44.457 45.100 -0.025 0.000 0.856 51 G HN 0.183 nan 8.290 nan 0.000 0.584 52 A N -0.685 122.119 122.820 -0.028 0.000 2.567 52 A HA 0.565 4.886 4.320 0.001 0.000 0.240 52 A C 1.815 179.392 177.584 -0.012 0.000 1.053 52 A CA 2.020 54.047 52.037 -0.016 0.000 0.755 52 A CB -0.344 18.653 19.000 -0.004 0.000 0.978 52 A HN 2.894 nan 8.150 nan 0.000 0.507 53 G N 0.979 109.775 108.800 -0.007 0.000 2.184 53 G HA2 -0.158 3.802 3.960 0.001 0.000 0.264 53 G HA3 -0.158 3.802 3.960 0.001 0.000 0.264 53 G C 0.459 175.349 174.900 -0.016 0.000 0.975 53 G CA 0.794 45.890 45.100 -0.005 0.000 0.642 53 G HN 1.990 nan 8.290 nan 0.000 0.536 54 S N 0.263 115.941 115.700 -0.038 0.000 2.449 54 S HA 0.794 5.264 4.470 0.001 0.000 0.310 54 S C -0.013 174.510 174.600 -0.128 0.000 1.096 54 S CA 0.878 59.041 58.200 -0.061 0.000 1.095 54 S CB 1.618 64.799 63.200 -0.032 0.000 1.007 54 S HN 1.535 nan 8.310 nan 0.000 0.474 55 T N 1.870 116.345 114.554 -0.132 0.000 2.916 55 T HA 0.733 5.083 4.350 0.001 0.000 0.305 55 T C -1.488 173.056 174.700 -0.260 0.000 1.119 55 T CA -0.793 61.198 62.100 -0.181 0.000 1.008 55 T CB 1.834 70.683 68.868 -0.030 0.000 1.129 55 T HN 0.520 nan 8.240 nan 0.000 0.480 56 E N 1.160 121.074 120.200 -0.477 0.000 2.393 56 E HA 0.413 4.763 4.350 0.001 0.000 0.273 56 E C -0.947 175.490 176.600 -0.273 0.000 0.918 56 E CA -0.980 55.139 56.400 -0.468 0.000 0.773 56 E CB 2.493 31.697 29.700 -0.826 0.000 1.275 56 E HN 0.648 nan 8.360 nan 0.000 0.451 57 K N 0.532 120.925 120.400 -0.012 0.000 2.276 57 K HA 0.398 4.718 4.320 0.001 0.000 0.283 57 K C 0.605 177.295 176.600 0.150 0.000 1.044 57 K CA -0.169 56.180 56.287 0.104 0.000 0.944 57 K CB 1.020 33.576 32.500 0.094 0.000 1.012 57 K HN 0.574 nan 8.250 nan 0.000 0.472 58 G N 1.386 110.246 108.800 0.099 0.000 2.666 58 G HA2 -0.050 3.910 3.960 0.001 0.000 0.207 58 G HA3 -0.050 3.910 3.960 0.001 0.000 0.207 58 G C 0.178 175.124 174.900 0.078 0.000 1.481 58 G CA -0.199 45.007 45.100 0.175 0.000 1.071 58 G HN 0.588 nan 8.290 nan 0.000 0.572 59 D N -0.318 120.114 120.400 0.054 0.000 2.271 59 D HA -0.004 4.636 4.640 0.001 0.000 0.206 59 D C 1.295 177.611 176.300 0.027 0.000 0.967 59 D CA 0.761 54.790 54.000 0.049 0.000 0.867 59 D CB 0.316 41.153 40.800 0.061 0.000 0.960 59 D HN 0.389 nan 8.370 nan 0.000 0.509 60 I N -1.891 118.678 120.570 -0.001 0.000 2.905 60 I HA 0.307 4.478 4.170 0.001 0.000 0.297 60 I C -2.272 173.831 176.117 -0.024 0.000 1.358 60 I CA -1.637 59.666 61.300 0.005 0.000 0.975 60 I CB 1.823 39.838 38.000 0.025 0.000 1.857 60 I HN -0.340 nan 8.210 nan 0.000 0.612 61 P HA 0.032 nan 4.420 nan 0.000 0.227 61 P C -0.133 177.234 177.300 0.110 0.000 1.161 61 P CA 0.476 63.459 63.100 -0.196 0.000 0.788 61 P CB 0.088 31.669 31.700 -0.198 0.000 0.822 62 D N 0.848 121.317 120.400 0.116 0.000 2.487 62 D HA 0.251 4.891 4.640 0.001 0.000 0.243 62 D C 1.713 178.062 176.300 0.081 0.000 1.154 62 D CA 1.753 55.812 54.000 0.098 0.000 0.876 62 D CB -0.221 40.611 40.800 0.053 0.000 1.161 62 D HN 0.230 nan 8.370 nan 0.000 0.478 63 G N 1.513 110.307 108.800 -0.010 0.000 2.175 63 G HA2 -0.247 3.713 3.960 0.001 0.000 0.244 63 G HA3 -0.247 3.713 3.960 0.001 0.000 0.244 63 G C -0.247 174.438 174.900 -0.358 0.000 0.982 63 G CA -0.168 44.803 45.100 -0.216 0.000 0.641 63 G HN 0.457 nan 8.290 nan 0.000 0.527 64 Y N 0.392 120.730 120.300 0.063 0.000 2.485 64 Y HA 0.726 5.276 4.550 0.001 0.000 0.345 64 Y C 0.637 176.629 175.900 0.153 0.000 0.998 64 Y CA -0.978 57.171 58.100 0.080 0.000 1.059 64 Y CB 1.618 40.141 38.460 0.105 0.000 1.234 64 Y HN 0.024 nan 8.280 nan 0.000 0.461 65 K N 1.212 121.686 120.400 0.123 0.000 2.313 65 K HA 0.967 5.287 4.320 0.001 0.000 0.235 65 K C -1.211 175.235 176.600 -0.256 0.000 1.035 65 K CA -1.315 54.908 56.287 -0.107 0.000 0.868 65 K CB 2.226 34.665 32.500 -0.101 0.000 1.232 65 K HN 0.701 nan 8.250 nan 0.000 0.459 66 A N 0.274 122.877 122.820 -0.361 0.000 2.594 66 A HA 0.617 4.938 4.320 0.001 0.000 0.295 66 A C -1.509 175.992 177.584 -0.139 0.000 1.071 66 A CA -0.592 51.252 52.037 -0.321 0.000 0.685 66 A CB 2.002 20.777 19.000 -0.375 0.000 1.285 66 A HN 0.429 nan 8.150 nan 0.000 0.405 67 S N -0.486 115.189 115.700 -0.042 0.000 2.548 67 S HA 0.702 5.172 4.470 0.001 0.000 0.276 67 S C -1.028 173.731 174.600 0.266 0.000 1.129 67 S CA -0.494 57.750 58.200 0.074 0.000 0.931 67 S CB 1.504 64.710 63.200 0.011 0.000 1.068 67 S HN 0.952 nan 8.310 nan 0.000 0.480 68 R N 4.566 125.199 120.500 0.221 0.000 2.587 68 R HA 0.456 4.796 4.340 0.001 0.000 0.283 68 R C -1.982 174.374 176.300 0.093 0.000 1.472 68 R CA -1.912 54.312 56.100 0.207 0.000 1.578 68 R CB 0.867 31.192 30.300 0.042 0.000 1.130 68 R HN 0.461 nan 8.270 nan 0.000 0.602 69 P HA -0.002 nan 4.420 nan 0.000 0.229 69 P C -0.639 176.682 177.300 0.036 0.000 1.160 69 P CA 0.583 63.712 63.100 0.049 0.000 0.777 69 P CB 0.510 32.237 31.700 0.045 0.000 0.814 70 S N -2.388 113.337 115.700 0.042 0.000 2.643 70 S HA 0.262 4.732 4.470 0.001 0.000 0.270 70 S C 0.826 175.437 174.600 0.018 0.000 1.166 70 S CA -0.618 57.596 58.200 0.024 0.000 0.815 70 S CB 1.575 64.789 63.200 0.023 0.000 1.139 70 S HN -0.178 nan 8.310 nan 0.000 0.472 71 Q N 0.943 120.745 119.800 0.004 0.000 2.135 71 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 71 Q C 1.622 177.622 176.000 0.001 0.000 0.981 71 Q CA 2.468 58.267 55.803 -0.006 0.000 0.856 71 Q CB -0.217 28.515 28.738 -0.010 0.000 0.902 71 Q HN 0.737 nan 8.270 nan 0.000 0.425 72 E N -0.214 119.992 120.200 0.010 0.000 2.285 72 E HA -0.076 4.274 4.350 0.001 0.000 0.194 72 E C 0.131 176.763 176.600 0.053 0.000 0.997 72 E CA 0.411 56.820 56.400 0.015 0.000 0.845 72 E CB -0.096 29.607 29.700 0.005 0.000 0.782 72 E HN 0.295 nan 8.360 nan 0.000 0.491 73 Q N 0.014 119.864 119.800 0.083 0.000 2.330 73 Q HA 0.415 4.755 4.340 0.001 0.000 0.269 73 Q C -2.042 174.111 176.000 0.255 0.000 1.022 73 Q CA -0.717 55.171 55.803 0.142 0.000 0.796 73 Q CB 1.039 29.843 28.738 0.109 0.000 1.271 73 Q HN 0.005 nan 8.270 nan 0.000 0.450 74 F N 2.694 122.704 119.950 0.101 0.000 2.499 74 F HA 0.656 5.183 4.527 0.001 0.000 0.333 74 F C -1.149 174.883 175.800 0.387 0.000 1.138 74 F CA -0.707 57.391 58.000 0.163 0.000 0.945 74 F CB 1.649 40.701 39.000 0.087 0.000 1.181 74 F HN 0.525 nan 8.300 nan 0.000 0.435 75 S N 5.805 121.568 115.700 0.105 0.000 2.549 75 S HA 0.700 5.171 4.470 0.001 0.000 0.297 75 S C -1.303 173.051 174.600 -0.410 0.000 1.115 75 S CA -0.604 57.580 58.200 -0.027 0.000 1.059 75 S CB 1.923 65.094 63.200 -0.047 0.000 1.046 75 S HN 0.617 nan 8.310 nan 0.000 0.506 76 L N 3.102 123.882 121.223 -0.738 0.000 2.322 76 L HA 0.666 5.006 4.340 0.001 0.000 0.281 76 L C -1.466 175.095 176.870 -0.514 0.000 1.014 76 L CA -0.293 54.000 54.840 -0.911 0.000 0.815 76 L CB 0.772 41.800 42.059 -1.718 0.000 1.247 76 L HN 0.609 nan 8.230 nan 0.000 0.421 77 I N 5.825 126.218 120.570 -0.296 0.000 2.389 77 I HA 0.329 4.499 4.170 0.001 0.000 0.288 77 I C -1.131 174.910 176.117 -0.127 0.000 0.999 77 I CA -0.475 60.709 61.300 -0.194 0.000 1.129 77 I CB 1.628 39.539 38.000 -0.149 0.000 1.288 77 I HN 0.356 nan 8.210 nan 0.000 0.444 78 L N 6.920 128.051 121.223 -0.154 0.000 2.272 78 L HA 0.335 4.675 4.340 0.001 0.000 0.284 78 L C 1.383 178.170 176.870 -0.139 0.000 1.045 78 L CA 0.070 54.810 54.840 -0.168 0.000 0.842 78 L CB 0.601 42.540 42.059 -0.199 0.000 1.224 78 L HN 0.507 nan 8.230 nan 0.000 0.430 79 E N 0.640 120.767 120.200 -0.120 0.000 2.150 79 E HA -0.065 4.285 4.350 0.001 0.000 0.193 79 E C 0.379 176.926 176.600 -0.088 0.000 0.985 79 E CA 0.669 57.013 56.400 -0.092 0.000 0.814 79 E CB 0.434 30.089 29.700 -0.076 0.000 0.752 79 E HN 0.419 nan 8.360 nan 0.000 0.466 80 S N -0.133 115.506 115.700 -0.102 0.000 2.356 80 S HA 0.458 4.929 4.470 0.001 0.000 0.171 80 S C -0.659 173.879 174.600 -0.103 0.000 1.399 80 S CA -0.236 57.912 58.200 -0.088 0.000 1.225 80 S CB 0.236 63.393 63.200 -0.073 0.000 1.271 80 S HN 0.192 nan 8.310 nan 0.000 0.427 81 A N 3.183 125.943 122.820 -0.100 0.000 2.561 81 A HA 0.498 4.819 4.320 0.001 0.000 0.234 81 A C 0.845 178.380 177.584 -0.082 0.000 1.055 81 A CA 0.683 52.659 52.037 -0.103 0.000 0.756 81 A CB -0.185 18.767 19.000 -0.080 0.000 0.986 81 A HN 1.108 nan 8.150 nan 0.000 0.505 82 T N -0.099 114.404 114.554 -0.084 0.000 2.924 82 T HA 0.626 4.976 4.350 0.001 0.000 0.291 82 T C -2.348 172.334 174.700 -0.030 0.000 1.045 82 T CA -1.784 60.282 62.100 -0.057 0.000 1.015 82 T CB 1.773 70.601 68.868 -0.067 0.000 1.103 82 T HN 0.226 nan 8.240 nan 0.000 0.496 83 P HA -0.137 nan 4.420 nan 0.000 0.218 83 P C 1.901 179.209 177.300 0.013 0.000 1.148 83 P CA 1.439 64.540 63.100 0.002 0.000 0.822 83 P CB -0.090 31.609 31.700 -0.001 0.000 0.784 84 S N -0.660 115.042 115.700 0.004 0.000 2.440 84 S HA -0.230 4.240 4.470 0.001 0.000 0.238 84 S C 1.786 176.415 174.600 0.047 0.000 1.010 84 S CA 1.064 59.272 58.200 0.013 0.000 0.972 84 S CB -1.215 61.984 63.200 -0.002 0.000 0.774 84 S HN 0.289 nan 8.310 nan 0.000 0.501 85 Q N 1.043 120.878 119.800 0.058 0.000 2.482 85 Q HA 0.112 4.452 4.340 0.001 0.000 0.209 85 Q C -0.092 176.046 176.000 0.230 0.000 0.961 85 Q CA 0.291 56.194 55.803 0.168 0.000 0.945 85 Q CB -0.208 28.577 28.738 0.078 0.000 1.012 85 Q HN 0.451 nan 8.270 nan 0.000 0.515 86 T N 1.002 115.631 114.554 0.124 0.000 2.871 86 T HA 0.184 4.534 4.350 0.001 0.000 0.296 86 T C -0.098 174.656 174.700 0.090 0.000 0.998 86 T CA 0.311 62.481 62.100 0.115 0.000 1.162 86 T CB 0.597 69.500 68.868 0.059 0.000 0.947 86 T HN 0.059 nan 8.240 nan 0.000 0.536 87 S N 1.772 117.530 115.700 0.097 0.000 2.688 87 S HA 0.396 4.866 4.470 0.001 0.000 0.266 87 S C -1.361 173.203 174.600 -0.060 0.000 1.061 87 S CA -0.814 57.339 58.200 -0.077 0.000 0.844 87 S CB 0.695 63.660 63.200 -0.391 0.000 1.103 87 S HN 0.429 nan 8.310 nan 0.000 0.471 88 V N 2.756 122.590 119.914 -0.133 0.000 2.481 88 V HA 0.550 4.670 4.120 0.001 0.000 0.286 88 V C -1.217 174.728 176.094 -0.248 0.000 1.042 88 V CA -0.189 62.045 62.300 -0.110 0.000 0.928 88 V CB 0.806 32.582 31.823 -0.078 0.000 0.986 88 V HN 0.759 nan 8.190 nan 0.000 0.462 89 Y N 3.562 123.791 120.300 -0.120 0.000 2.429 89 Y HA 0.701 5.252 4.550 0.001 0.000 0.342 89 Y C -0.502 175.389 175.900 -0.015 0.000 1.004 89 Y CA -0.724 57.433 58.100 0.095 0.000 1.075 89 Y CB 1.949 40.508 38.460 0.166 0.000 1.214 89 Y HN 0.494 nan 8.280 nan 0.000 0.455 90 F N 2.073 122.364 119.950 0.569 0.000 2.529 90 F HA 0.552 5.079 4.527 0.001 0.000 0.320 90 F C -0.102 175.905 175.800 0.345 0.000 1.118 90 F CA -1.183 57.069 58.000 0.420 0.000 0.915 90 F CB 1.265 40.453 39.000 0.314 0.000 1.161 90 F HN 0.606 nan 8.300 nan 0.000 0.445 91 c N 1.589 120.212 118.600 0.038 0.000 2.358 91 c HA 1.009 5.580 4.570 0.001 0.000 0.354 91 c C -0.190 173.917 174.090 0.028 0.000 1.183 91 c CA -0.487 55.585 56.329 -0.429 0.000 2.150 91 c CB 0.588 42.213 42.510 -1.475 0.000 2.361 91 c HN 1.099 nan 8.230 nan 0.000 0.535 92 A N 1.760 124.598 122.820 0.031 0.000 2.572 92 A HA 0.915 5.235 4.320 0.001 0.000 0.295 92 A C -0.375 177.276 177.584 0.112 0.000 1.072 92 A CA 0.102 52.104 52.037 -0.058 0.000 0.691 92 A CB 1.393 20.135 19.000 -0.430 0.000 1.291 92 A HN 2.147 nan 8.150 nan 0.000 0.404 93 S N -0.048 115.718 115.700 0.110 0.000 2.599 93 S HA 0.922 5.392 4.470 0.001 0.000 0.294 93 S C -0.172 174.500 174.600 0.120 0.000 1.094 93 S CA -0.155 58.161 58.200 0.194 0.000 0.931 93 S CB 1.848 65.215 63.200 0.277 0.000 1.093 93 S HN 2.140 nan 8.310 nan 0.000 0.488 94 G N -0.780 108.031 108.800 0.017 0.000 2.682 94 G HA2 0.790 4.751 3.960 0.001 0.000 0.300 94 G HA3 0.790 4.751 3.960 0.001 0.000 0.300 94 G C -0.398 174.292 174.900 -0.351 0.000 1.391 94 G CA -0.457 44.548 45.100 -0.158 0.000 0.990 94 G HN 1.444 nan 8.290 nan 0.000 0.501 95 G N -1.251 107.268 108.800 -0.469 0.000 2.377 95 G HA2 0.560 4.520 3.960 0.001 0.000 0.297 95 G HA3 0.560 4.520 3.960 0.001 0.000 0.297 95 G C 0.560 175.443 174.900 -0.028 0.000 1.547 95 G CA 0.698 45.701 45.100 -0.162 0.000 0.833 95 G HN 2.115 nan 8.290 nan 0.000 0.583 96 G N -0.918 107.927 108.800 0.075 0.000 2.296 96 G HA2 0.217 4.177 3.960 0.001 0.000 0.282 96 G HA3 0.217 4.177 3.960 0.001 0.000 0.282 96 G C 2.019 176.933 174.900 0.023 0.000 1.014 96 G CA 1.602 46.746 45.100 0.073 0.000 0.812 96 G HN 2.821 nan 8.290 nan 0.000 0.508 97 G N -1.987 106.807 108.800 -0.010 0.000 2.196 97 G HA2 -0.046 3.914 3.960 0.001 0.000 0.268 97 G HA3 -0.046 3.914 3.960 0.001 0.000 0.268 97 G C 0.758 175.611 174.900 -0.078 0.000 0.975 97 G CA 1.834 46.914 45.100 -0.034 0.000 0.648 97 G HN 2.342 nan 8.290 nan 0.000 0.538 98 T N -0.060 114.429 114.554 -0.108 0.000 2.794 98 T HA 0.638 4.988 4.350 0.001 0.000 0.280 98 T C -0.030 174.458 174.700 -0.353 0.000 0.987 98 T CA -0.857 61.100 62.100 -0.237 0.000 0.993 98 T CB 1.174 69.874 68.868 -0.280 0.000 0.939 98 T HN 0.364 nan 8.240 nan 0.000 0.449 99 L N 5.586 126.579 121.223 -0.383 0.000 2.360 99 L HA 0.445 4.785 4.340 0.001 0.000 0.276 99 L C -0.741 175.779 176.870 -0.584 0.000 1.121 99 L CA 0.018 54.591 54.840 -0.445 0.000 0.845 99 L CB -0.190 41.584 42.059 -0.476 0.000 1.143 99 L HN 0.726 nan 8.230 nan 0.000 0.452 108 G N 0.423 109.436 108.800 0.354 0.000 2.684 108 G HA2 0.431 4.391 3.960 0.001 0.000 0.255 108 G HA3 0.431 4.391 3.960 0.001 0.000 0.255 108 G C 0.687 175.810 174.900 0.372 0.000 1.219 108 G CA -0.044 45.223 45.100 0.279 0.000 0.901 108 G HN 1.025 nan 8.290 nan 0.000 0.548 109 A N -1.017 121.960 122.820 0.261 0.000 2.235 109 A HA 0.536 4.856 4.320 0.001 0.000 0.208 109 A C 1.396 179.108 177.584 0.214 0.000 1.172 109 A CA 1.324 53.511 52.037 0.249 0.000 0.786 109 A CB -0.911 18.181 19.000 0.154 0.000 0.804 109 A HN 2.535 nan 8.150 nan 0.000 0.479 110 G N -2.366 106.478 108.800 0.072 0.000 2.697 110 G HA2 0.146 4.107 3.960 0.001 0.000 0.686 110 G HA3 0.146 4.107 3.960 0.001 0.000 0.686 110 G C -0.561 174.231 174.900 -0.179 0.000 1.179 110 G CA -0.353 44.442 45.100 -0.508 0.000 0.765 110 G HN 0.591 nan 8.290 nan 0.000 0.649 111 T N 1.514 115.979 114.554 -0.148 0.000 2.840 111 T HA 0.560 4.910 4.350 0.001 0.000 0.287 111 T C 0.351 175.079 174.700 0.047 0.000 0.991 111 T CA -0.601 61.517 62.100 0.031 0.000 0.964 111 T CB 1.340 70.282 68.868 0.123 0.000 0.954 111 T HN 0.729 nan 8.240 nan 0.000 0.438 112 R N 3.329 123.849 120.500 0.033 0.000 2.221 112 R HA 0.591 4.932 4.340 0.001 0.000 0.327 112 R C -1.170 175.180 176.300 0.085 0.000 1.033 112 R CA -0.668 55.465 56.100 0.056 0.000 0.887 112 R CB 0.335 30.653 30.300 0.030 0.000 1.057 112 R HN 0.382 nan 8.270 nan 0.000 0.455 113 L N 3.218 124.527 121.223 0.143 0.000 2.356 113 L HA 0.462 4.803 4.340 0.001 0.000 0.277 113 L C -1.361 175.570 176.870 0.102 0.000 0.996 113 L CA 0.018 54.928 54.840 0.115 0.000 0.822 113 L CB 2.331 44.484 42.059 0.158 0.000 1.256 113 L HN 0.566 nan 8.230 nan 0.000 0.413 114 S N 3.930 119.663 115.700 0.055 0.000 2.454 114 S HA 0.790 5.261 4.470 0.001 0.000 0.306 114 S C -0.821 173.795 174.600 0.028 0.000 1.100 114 S CA -0.622 57.604 58.200 0.043 0.000 1.087 114 S CB 1.753 64.970 63.200 0.028 0.000 1.019 114 S HN 0.408 nan 8.310 nan 0.000 0.480 115 V N 4.560 124.490 119.914 0.027 0.000 2.487 115 V HA 0.489 4.609 4.120 0.001 0.000 0.298 115 V C -0.227 175.870 176.094 0.005 0.000 1.028 115 V CA -0.597 61.708 62.300 0.008 0.000 0.860 115 V CB 1.200 33.025 31.823 0.003 0.000 0.991 115 V HN 0.767 nan 8.190 nan 0.000 0.427 116 L N 0.000 121.222 121.223 -0.002 0.000 2.949 116 L HA 0.000 4.340 4.340 0.001 0.000 0.249 116 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 116 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502