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 2aq1_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGXYEASRPS QEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 0.000 177.622 177.584 0.064 0.000 1.274 2 A CA 0.000 52.069 52.037 0.054 0.000 0.836 2 A CB 0.000 19.038 19.000 0.063 0.000 0.831 3 A N -1.824 121.018 122.820 0.037 0.000 1.360 3 A HA -0.137 4.187 4.320 0.007 0.000 0.215 3 A C 0.394 177.989 177.584 0.018 0.000 0.516 3 A CA 1.268 53.316 52.037 0.018 0.000 1.108 3 A CB -1.853 17.194 19.000 0.077 0.000 1.464 3 A HN 1.613 nan 8.150 nan 0.000 0.721 4 V N 1.517 121.473 119.914 0.070 0.000 2.443 4 V HA 0.631 4.755 4.120 0.007 0.000 0.293 4 V C -0.198 175.943 176.094 0.079 0.000 1.021 4 V CA 0.249 62.589 62.300 0.066 0.000 0.848 4 V CB 1.513 33.388 31.823 0.086 0.000 0.998 4 V HN 0.691 nan 8.190 nan 0.000 0.424 5 T N 5.605 120.196 114.554 0.062 0.000 2.797 5 T HA 0.530 4.885 4.350 0.007 0.000 0.279 5 T C -0.542 174.207 174.700 0.082 0.000 0.991 5 T CA -0.484 61.658 62.100 0.071 0.000 0.979 5 T CB 1.253 70.155 68.868 0.057 0.000 0.943 5 T HN 0.705 nan 8.240 nan 0.000 0.444 6 Q N 1.578 121.437 119.800 0.099 0.000 2.337 6 Q HA 0.702 5.046 4.340 0.007 0.000 0.266 6 Q C -0.790 175.284 176.000 0.123 0.000 1.023 6 Q CA -1.040 54.848 55.803 0.142 0.000 0.829 6 Q CB 2.024 30.874 28.738 0.186 0.000 1.306 6 Q HN 0.712 nan 8.270 nan 0.000 0.449 7 S N 0.886 116.666 115.700 0.133 0.000 2.547 7 S HA 0.732 5.206 4.470 0.007 0.000 0.281 7 S C -2.703 171.934 174.600 0.061 0.000 1.118 7 S CA -1.406 56.844 58.200 0.083 0.000 0.947 7 S CB 1.971 65.207 63.200 0.060 0.000 1.053 7 S HN 0.362 nan 8.310 nan 0.000 0.482 8 P HA 0.442 nan 4.420 nan 0.000 0.282 8 P C 0.394 177.720 177.300 0.043 0.000 1.287 8 P CA -0.659 62.461 63.100 0.033 0.000 0.792 8 P CB 0.915 32.624 31.700 0.015 0.000 1.163 9 R N -0.257 120.265 120.500 0.037 0.000 2.093 9 R HA 0.132 4.476 4.340 0.007 0.000 0.224 9 R C 0.043 176.358 176.300 0.025 0.000 1.101 9 R CA 1.165 57.285 56.100 0.033 0.000 0.979 9 R CB -0.356 29.963 30.300 0.032 0.000 0.877 9 R HN 0.554 nan 8.270 nan 0.000 0.441 10 N N 0.461 119.174 118.700 0.022 0.000 2.260 10 N HA 0.166 4.910 4.740 0.007 0.000 0.293 10 N C -1.480 174.038 175.510 0.015 0.000 1.058 10 N CA -0.561 52.501 53.050 0.021 0.000 0.824 10 N CB 2.770 41.269 38.487 0.020 0.000 1.551 10 N HN -0.158 nan 8.380 nan 0.000 0.475 11 K N 0.690 121.099 120.400 0.014 0.000 2.498 11 K HA 0.556 4.880 4.320 0.007 0.000 0.254 11 K C -1.831 174.773 176.600 0.007 0.000 0.933 11 K CA -0.541 55.747 56.287 0.002 0.000 0.806 11 K CB 1.648 34.139 32.500 -0.016 0.000 1.301 11 K HN 0.227 nan 8.250 nan 0.000 0.432 12 V N 2.457 122.372 119.914 0.001 0.000 2.555 12 V HA 0.944 5.069 4.120 0.007 0.000 0.302 12 V C -0.517 175.572 176.094 -0.007 0.000 1.038 12 V CA -0.486 61.815 62.300 0.002 0.000 0.887 12 V CB 1.216 33.041 31.823 0.004 0.000 0.991 12 V HN 0.963 nan 8.190 nan 0.000 0.434 13 A N 3.581 126.397 122.820 -0.007 0.000 2.564 13 A HA 0.942 5.267 4.320 0.007 0.000 0.288 13 A C -1.341 176.235 177.584 -0.013 0.000 1.164 13 A CA -0.644 51.383 52.037 -0.017 0.000 0.712 13 A CB 2.049 21.032 19.000 -0.028 0.000 1.303 13 A HN 0.598 nan 8.150 nan 0.000 0.418 14 V N 0.538 120.441 119.914 -0.018 0.000 2.667 14 V HA 0.474 4.599 4.120 0.007 0.000 0.308 14 V C 0.453 176.534 176.094 -0.021 0.000 1.048 14 V CA -0.346 61.944 62.300 -0.016 0.000 0.928 14 V CB 2.040 33.854 31.823 -0.016 0.000 1.004 14 V HN 1.012 nan 8.190 nan 0.000 0.444 15 T N 3.501 118.045 114.554 -0.018 0.000 2.946 15 T HA 0.344 4.698 4.350 0.007 0.000 0.311 15 T C 1.211 175.895 174.700 -0.027 0.000 1.063 15 T CA 1.233 63.319 62.100 -0.022 0.000 1.139 15 T CB 0.502 69.360 68.868 -0.017 0.000 0.994 15 T HN 1.483 nan 8.240 nan 0.000 0.547 16 G N 2.246 111.025 108.800 -0.036 0.000 2.212 16 G HA2 -0.269 3.695 3.960 0.007 0.000 0.266 16 G HA3 -0.269 3.695 3.960 0.007 0.000 0.266 16 G C 0.068 174.942 174.900 -0.043 0.000 0.978 16 G CA 0.461 45.537 45.100 -0.039 0.000 0.632 16 G HN 0.855 nan 8.290 nan 0.000 0.537 17 E N 0.868 121.042 120.200 -0.043 0.000 2.373 17 E HA 0.386 4.740 4.350 0.007 0.000 0.267 17 E C 0.474 177.037 176.600 -0.062 0.000 1.032 17 E CA -0.486 55.886 56.400 -0.047 0.000 0.889 17 E CB 0.325 30.000 29.700 -0.042 0.000 0.984 17 E HN 0.331 nan 8.360 nan 0.000 0.425 18 K N 3.699 124.062 120.400 -0.063 0.000 2.276 18 K HA 0.224 4.548 4.320 0.007 0.000 0.285 18 K C -1.343 175.207 176.600 -0.084 0.000 1.062 18 K CA -0.521 55.720 56.287 -0.076 0.000 0.918 18 K CB 0.842 33.301 32.500 -0.068 0.000 1.055 18 K HN 0.258 nan 8.250 nan 0.000 0.477 19 V N 3.482 123.331 119.914 -0.108 0.000 2.555 19 V HA 0.330 4.455 4.120 0.007 0.000 0.302 19 V C -0.387 175.610 176.094 -0.162 0.000 1.038 19 V CA -0.765 61.461 62.300 -0.124 0.000 0.887 19 V CB 2.023 33.765 31.823 -0.135 0.000 0.991 19 V HN 0.851 nan 8.190 nan 0.000 0.434 20 T N 5.933 120.394 114.554 -0.155 0.000 2.812 20 T HA 0.678 5.033 4.350 0.007 0.000 0.282 20 T C -0.601 173.979 174.700 -0.199 0.000 0.990 20 T CA -0.274 61.718 62.100 -0.179 0.000 0.960 20 T CB 0.829 69.627 68.868 -0.118 0.000 0.948 20 T HN 0.369 nan 8.240 nan 0.000 0.438 21 L N 2.426 123.458 121.223 -0.318 0.000 2.329 21 L HA 0.635 4.979 4.340 0.007 0.000 0.279 21 L C 0.192 177.007 176.870 -0.092 0.000 1.014 21 L CA -0.779 53.892 54.840 -0.281 0.000 0.814 21 L CB 1.874 43.589 42.059 -0.575 0.000 1.257 21 L HN 0.522 nan 8.230 nan 0.000 0.424 22 S N 0.977 116.756 115.700 0.131 0.000 2.475 22 S HA 0.481 4.955 4.470 0.007 0.000 0.298 22 S C -0.885 173.957 174.600 0.402 0.000 1.119 22 S CA -0.565 57.780 58.200 0.242 0.000 1.085 22 S CB 1.740 65.016 63.200 0.126 0.000 1.028 22 S HN 0.674 nan 8.310 nan 0.000 0.489 23 c N 3.899 122.728 118.600 0.382 0.000 2.369 23 c HA 0.551 5.125 4.570 0.007 0.000 0.322 23 c C -1.001 173.168 174.090 0.131 0.000 1.258 23 c CA -0.424 56.013 56.329 0.181 0.000 1.487 23 c CB 0.537 43.023 42.510 -0.040 0.000 2.165 23 c HN 0.797 nan 8.230 nan 0.000 0.483 24 Q N 4.018 123.867 119.800 0.083 0.000 2.333 24 Q HA 0.422 4.766 4.340 0.007 0.000 0.267 24 Q C -0.881 175.136 176.000 0.029 0.000 1.012 24 Q CA -0.161 55.677 55.803 0.057 0.000 0.824 24 Q CB 2.331 31.099 28.738 0.049 0.000 1.290 24 Q HN 0.900 nan 8.270 nan 0.000 0.449 25 Q N -0.754 119.051 119.800 0.008 0.000 2.351 25 Q HA 0.630 4.975 4.340 0.007 0.000 0.273 25 Q C 0.094 176.057 176.000 -0.063 0.000 1.077 25 Q CA -0.783 55.002 55.803 -0.030 0.000 0.843 25 Q CB 1.312 30.024 28.738 -0.042 0.000 1.367 25 Q HN 0.539 nan 8.270 nan 0.000 0.449 26 T N -2.829 111.664 114.554 -0.102 0.000 3.182 26 T HA 0.262 4.616 4.350 0.007 0.000 0.277 26 T C 0.071 174.647 174.700 -0.206 0.000 1.013 26 T CA -0.435 61.595 62.100 -0.117 0.000 0.900 26 T CB -0.260 68.562 68.868 -0.076 0.000 1.098 26 T HN 0.599 nan 8.240 nan 0.000 0.543 27 N N 2.380 120.880 118.700 -0.333 0.000 2.299 27 N HA 0.068 4.812 4.740 0.007 0.000 0.187 27 N C 0.712 175.866 175.510 -0.593 0.000 1.099 27 N CA 0.015 52.705 53.050 -0.601 0.000 0.867 27 N CB -0.061 37.729 38.487 -1.161 0.000 0.974 27 N HN 0.581 nan 8.380 nan 0.000 0.477 28 N N 1.002 119.490 118.700 -0.353 0.000 2.714 28 N HA -0.198 4.547 4.740 0.007 0.000 0.250 28 N C -1.054 174.348 175.510 -0.181 0.000 1.117 28 N CA 0.257 53.176 53.050 -0.218 0.000 0.719 28 N CB -1.334 37.061 38.487 -0.154 0.000 1.081 28 N HN 0.507 nan 8.380 nan 0.000 0.557 29 H N 0.117 119.142 119.070 -0.076 0.000 2.815 29 H HA 0.093 4.653 4.556 0.008 0.000 0.350 29 H C 1.384 176.684 175.328 -0.047 0.000 1.080 29 H CA -0.408 55.609 56.048 -0.050 0.000 1.433 29 H CB 0.656 30.396 29.762 -0.037 0.000 1.432 29 H HN 0.210 nan 8.280 nan 0.000 0.592 30 N N 1.598 120.367 118.700 0.115 0.000 2.166 30 N HA -0.139 4.606 4.740 0.007 0.000 0.186 30 N C -0.302 175.214 175.510 0.009 0.000 1.019 30 N CA 1.028 54.105 53.050 0.045 0.000 0.856 30 N CB -0.063 38.450 38.487 0.043 0.000 0.993 30 N HN 0.612 nan 8.380 nan 0.000 0.426 31 N N 0.157 118.876 118.700 0.033 0.000 2.421 31 N HA 0.392 5.136 4.740 0.007 0.000 0.285 31 N C -0.537 174.810 175.510 -0.273 0.000 1.027 31 N CA -0.161 52.828 53.050 -0.100 0.000 0.918 31 N CB 1.537 40.082 38.487 0.097 0.000 1.152 31 N HN -0.067 nan 8.380 nan 0.000 0.485 32 M N 1.869 121.070 119.600 -0.665 0.000 2.593 32 M HA 0.443 4.927 4.480 0.007 0.000 0.290 32 M C -1.733 174.081 176.300 -0.810 0.000 1.244 32 M CA -0.652 54.320 55.300 -0.546 0.000 0.857 32 M CB 2.424 34.776 32.600 -0.413 0.000 1.738 32 M HN 0.476 nan 8.290 nan 0.000 0.461 33 Y N -0.677 119.661 120.300 0.064 0.000 2.479 33 Y HA 0.413 4.964 4.550 0.003 0.000 0.338 33 Y C -1.573 174.332 175.900 0.009 0.000 1.055 33 Y CA -0.546 57.592 58.100 0.064 0.000 1.023 33 Y CB 1.732 40.101 38.460 -0.152 0.000 1.287 33 Y HN 0.637 nan 8.280 nan 0.000 0.447 34 W N 3.178 124.596 121.300 0.198 0.000 2.587 34 W HA 0.639 5.298 4.660 -0.002 0.000 0.324 34 W C -1.416 175.064 176.519 -0.065 0.000 1.040 34 W CA -0.670 56.720 57.345 0.075 0.000 1.222 34 W CB 1.331 30.750 29.460 -0.067 0.000 1.381 34 W HN 0.404 nan 8.180 nan 0.000 0.483 35 Y N 1.940 122.584 120.300 0.572 0.000 2.485 35 Y HA 0.526 5.072 4.550 -0.006 0.000 0.345 35 Y C 0.093 176.213 175.900 0.367 0.000 0.998 35 Y CA -1.426 56.909 58.100 0.391 0.000 1.059 35 Y CB 1.979 40.662 38.460 0.372 0.000 1.234 35 Y HN 0.195 nan 8.280 nan 0.000 0.461 36 R N 1.896 122.579 120.500 0.305 0.000 2.338 36 R HA 0.240 4.584 4.340 0.007 0.000 0.317 36 R C -0.746 175.598 176.300 0.073 0.000 0.968 36 R CA -0.742 55.353 56.100 -0.007 0.000 0.849 36 R CB 1.049 31.245 30.300 -0.172 0.000 1.128 36 R HN 0.766 nan 8.270 nan 0.000 0.448 37 Q N 3.373 123.212 119.800 0.065 0.000 2.359 37 Q HA 0.021 4.365 4.340 0.007 0.000 0.249 37 Q C -1.140 174.875 176.000 0.025 0.000 1.181 37 Q CA 0.025 55.871 55.803 0.073 0.000 0.897 37 Q CB 0.437 29.272 28.738 0.162 0.000 1.424 37 Q HN 0.415 nan 8.270 nan 0.000 0.478 38 D N 3.704 124.136 120.400 0.053 0.000 2.412 38 D HA 0.096 4.741 4.640 0.007 0.000 0.224 38 D C -0.478 175.884 176.300 0.103 0.000 1.093 38 D CA -0.180 53.874 54.000 0.090 0.000 0.850 38 D CB 1.267 42.150 40.800 0.137 0.000 1.046 38 D HN 0.406 nan 8.370 nan 0.000 0.507 39 T N 1.455 116.045 114.554 0.059 0.000 2.591 39 T HA 0.212 4.566 4.350 0.007 0.000 0.245 39 T C 1.507 176.199 174.700 -0.012 0.000 1.031 39 T CA 1.091 63.203 62.100 0.020 0.000 1.187 39 T CB 0.134 69.010 68.868 0.014 0.000 1.014 39 T HN 0.707 nan 8.240 nan 0.000 0.488 40 G N 2.852 111.606 108.800 -0.077 0.000 2.159 40 G HA2 -0.264 3.700 3.960 0.007 0.000 0.256 40 G HA3 -0.264 3.700 3.960 0.007 0.000 0.256 40 G C 0.400 175.074 174.900 -0.377 0.000 0.977 40 G CA 0.318 45.293 45.100 -0.208 0.000 0.652 40 G HN 0.882 nan 8.290 nan 0.000 0.531 41 H N -0.358 118.705 119.070 -0.013 0.000 3.398 41 H HA 0.376 4.953 4.556 0.035 0.000 0.260 41 H C 1.801 177.118 175.328 -0.017 0.000 1.189 41 H CA 0.520 56.563 56.048 -0.007 0.000 1.145 41 H CB 0.692 30.458 29.762 0.007 0.000 1.599 41 H HN 1.263 nan 8.280 nan 0.000 0.615 42 G N 1.953 110.779 108.800 0.043 0.000 2.578 42 G HA2 -0.329 3.635 3.960 0.007 0.000 0.275 42 G HA3 -0.329 3.635 3.960 0.007 0.000 0.275 42 G C -0.409 174.491 174.900 -0.001 0.000 1.271 42 G CA -0.343 44.748 45.100 -0.015 0.000 0.941 42 G HN 0.123 nan 8.290 nan 0.000 0.564 43 L N 1.977 123.160 121.223 -0.067 0.000 2.313 43 L HA 0.438 4.782 4.340 0.007 0.000 0.282 43 L C 1.223 178.172 176.870 0.132 0.000 1.092 43 L CA 0.304 55.131 54.840 -0.023 0.000 0.831 43 L CB 0.850 42.730 42.059 -0.299 0.000 1.159 43 L HN 0.503 nan 8.230 nan 0.000 0.442 44 R N 3.516 124.148 120.500 0.219 0.000 2.460 44 R HA 0.474 4.818 4.340 0.007 0.000 0.303 44 R C -0.845 175.644 176.300 0.315 0.000 0.968 44 R CA -1.222 55.012 56.100 0.222 0.000 0.889 44 R CB 1.872 32.231 30.300 0.099 0.000 1.123 44 R HN 0.309 nan 8.270 nan 0.000 0.455 45 L N 3.670 125.032 121.223 0.232 0.000 2.281 45 L HA 0.231 4.575 4.340 0.007 0.000 0.285 45 L C 0.733 177.605 176.870 0.003 0.000 1.074 45 L CA 0.367 55.242 54.840 0.058 0.000 0.817 45 L CB 0.557 42.626 42.059 0.015 0.000 1.168 45 L HN 0.675 nan 8.230 nan 0.000 0.434 46 I N 3.661 124.202 120.570 -0.050 0.000 2.368 46 I HA 0.095 4.269 4.170 0.007 0.000 0.238 46 I C 0.333 176.255 176.117 -0.325 0.000 1.076 46 I CA 0.198 61.368 61.300 -0.216 0.000 1.397 46 I CB -0.090 37.709 38.000 -0.335 0.000 1.141 46 I HN 0.519 nan 8.210 nan 0.000 0.430 47 H N -1.188 117.964 119.070 0.137 0.000 2.980 47 H HA 0.436 5.006 4.556 0.022 0.000 0.367 47 H C -1.554 173.999 175.328 0.375 0.000 1.206 47 H CA -0.620 55.548 56.048 0.200 0.000 1.126 47 H CB 2.203 32.057 29.762 0.154 0.000 1.838 47 H HN 0.036 nan 8.280 nan 0.000 0.552 48 Y N -1.159 119.292 120.300 0.250 0.000 2.705 48 Y HA 0.673 5.224 4.550 0.001 0.000 0.332 48 Y C -0.702 174.990 175.900 -0.346 0.000 1.157 48 Y CA -1.204 56.865 58.100 -0.051 0.000 1.091 48 Y CB 1.489 39.801 38.460 -0.246 0.000 1.301 48 Y HN 0.447 nan 8.280 nan 0.000 0.488 49 S N -0.108 115.109 115.700 -0.806 0.000 2.571 49 S HA 0.413 4.887 4.470 0.007 0.000 0.284 49 S C -1.201 173.073 174.600 -0.542 0.000 1.128 49 S CA -0.555 57.166 58.200 -0.799 0.000 0.970 49 S CB 0.419 62.963 63.200 -1.094 0.000 1.039 49 S HN 0.615 nan 8.310 nan 0.000 0.485 50 Y N 3.300 123.458 120.300 -0.237 0.000 2.490 50 Y HA 0.440 4.996 4.550 0.010 0.000 0.281 50 Y C 1.553 177.373 175.900 -0.134 0.000 1.174 50 Y CA 0.304 58.325 58.100 -0.132 0.000 1.295 50 Y CB 0.031 38.464 38.460 -0.044 0.000 1.062 50 Y HN 0.933 nan 8.280 nan 0.000 0.522 51 G N -1.620 107.154 108.800 -0.043 0.000 2.341 51 G HA2 0.211 4.176 3.960 0.007 0.000 0.293 51 G HA3 0.211 4.176 3.960 0.007 0.000 0.293 51 G C -1.652 173.205 174.900 -0.071 0.000 1.298 51 G CA -0.990 44.081 45.100 -0.048 0.000 0.868 51 G HN -0.218 nan 8.290 nan 0.000 0.540 52 V N 1.231 121.119 119.914 -0.044 0.000 2.557 52 V HA 0.376 4.500 4.120 0.007 0.000 0.301 52 V C 1.796 177.875 176.094 -0.026 0.000 1.026 52 V CA 2.129 64.411 62.300 -0.031 0.000 1.137 52 V CB 0.366 32.180 31.823 -0.016 0.000 0.917 52 V HN 2.669 nan 8.190 nan 0.000 0.484 53 G N 3.358 112.145 108.800 -0.023 0.000 2.157 53 G HA2 -0.239 3.725 3.960 0.007 0.000 0.248 53 G HA3 -0.239 3.725 3.960 0.007 0.000 0.248 53 G C 0.082 174.963 174.900 -0.032 0.000 0.979 53 G CA 0.193 45.282 45.100 -0.019 0.000 0.650 53 G HN 0.878 nan 8.290 nan 0.000 0.529 54 N N 0.199 118.865 118.700 -0.057 0.000 2.258 54 N HA 0.635 5.380 4.740 0.007 0.000 0.299 54 N C -0.536 174.887 175.510 -0.145 0.000 1.047 54 N CA 0.578 53.576 53.050 -0.088 0.000 0.814 54 N CB 2.157 40.603 38.487 -0.068 0.000 1.413 54 N HN 0.485 nan 8.380 nan 0.000 0.478 55 T N -0.208 114.255 114.554 -0.151 0.000 2.909 55 T HA 0.533 4.887 4.350 0.007 0.000 0.299 55 T C -1.111 173.421 174.700 -0.281 0.000 1.073 55 T CA -0.738 61.249 62.100 -0.188 0.000 0.999 55 T CB 2.335 71.172 68.868 -0.051 0.000 1.098 55 T HN 0.371 nan 8.240 nan 0.000 0.477 56 E N 1.374 121.279 120.200 -0.492 0.000 2.317 56 E HA 0.382 4.736 4.350 0.007 0.000 0.270 56 E C -0.717 175.791 176.600 -0.154 0.000 0.885 56 E CA -0.969 55.152 56.400 -0.465 0.000 0.760 56 E CB 2.426 31.600 29.700 -0.876 0.000 1.227 56 E HN 0.646 nan 8.360 nan 0.000 0.434 57 K N 0.726 121.181 120.400 0.091 0.000 2.401 57 K HA 0.263 4.588 4.320 0.007 0.000 0.278 57 K C 0.695 177.410 176.600 0.192 0.000 1.018 57 K CA 0.080 56.474 56.287 0.178 0.000 0.981 57 K CB 0.656 33.233 32.500 0.130 0.000 0.933 57 K HN 0.592 nan 8.250 nan 0.000 0.477 58 G N 1.472 110.344 108.800 0.119 0.000 2.829 58 G HA2 -0.033 3.931 3.960 0.007 0.000 0.173 58 G HA3 -0.033 3.931 3.960 0.007 0.000 0.173 58 G C 0.182 175.122 174.900 0.067 0.000 1.476 58 G CA -0.193 45.002 45.100 0.157 0.000 1.072 58 G HN 0.587 nan 8.290 nan 0.000 0.577 59 D N -0.191 120.235 120.400 0.044 0.000 2.240 59 D HA -0.006 4.638 4.640 0.007 0.000 0.206 59 D C 1.395 177.705 176.300 0.015 0.000 0.963 59 D CA 0.762 54.783 54.000 0.036 0.000 0.863 59 D CB 0.383 41.208 40.800 0.042 0.000 0.973 59 D HN 0.381 nan 8.370 nan 0.000 0.501 60 I N -1.839 118.729 120.570 -0.003 0.000 2.997 60 I HA 0.298 4.472 4.170 0.007 0.000 0.329 60 I C -2.249 173.867 176.117 -0.003 0.000 1.367 60 I CA -1.575 59.731 61.300 0.010 0.000 0.902 60 I CB 1.606 39.619 38.000 0.022 0.000 2.104 60 I HN -0.330 nan 8.210 nan 0.000 0.581 61 P HA 0.072 nan 4.420 nan 0.000 0.241 61 P C -0.252 177.144 177.300 0.160 0.000 1.191 61 P CA 0.323 63.337 63.100 -0.145 0.000 0.771 61 P CB 0.004 31.585 31.700 -0.200 0.000 0.929 62 D N 0.640 121.128 120.400 0.146 0.000 2.425 62 D HA 0.409 5.053 4.640 0.007 0.000 0.247 62 D C 1.187 177.506 176.300 0.032 0.000 1.147 62 D CA 1.206 55.263 54.000 0.095 0.000 0.879 62 D CB 0.086 40.914 40.800 0.047 0.000 1.179 62 D HN 0.205 nan 8.370 nan 0.000 0.456 66 E N 0.720 121.003 120.200 0.138 0.000 2.404 66 E HA 0.944 5.298 4.350 0.007 0.000 0.264 66 E C -1.252 175.220 176.600 -0.214 0.000 0.946 66 E CA -1.450 54.898 56.400 -0.087 0.000 0.806 66 E CB 2.837 32.481 29.700 -0.093 0.000 1.334 66 E HN 0.631 nan 8.360 nan 0.000 0.429 67 A N 0.383 123.010 122.820 -0.322 0.000 2.609 67 A HA 0.696 5.021 4.320 0.007 0.000 0.291 67 A C -1.434 176.080 177.584 -0.117 0.000 1.096 67 A CA -0.530 51.344 52.037 -0.271 0.000 0.684 67 A CB 2.173 20.995 19.000 -0.297 0.000 1.282 67 A HN 0.272 nan 8.150 nan 0.000 0.412 68 S N -0.856 114.830 115.700 -0.023 0.000 2.575 68 S HA 0.641 5.115 4.470 0.007 0.000 0.278 68 S C -1.057 173.706 174.600 0.272 0.000 1.139 68 S CA -0.464 57.787 58.200 0.084 0.000 0.954 68 S CB 1.289 64.500 63.200 0.018 0.000 1.054 68 S HN 0.853 nan 8.310 nan 0.000 0.483 69 R N 4.981 125.621 120.500 0.233 0.000 2.505 69 R HA 0.460 4.805 4.340 0.007 0.000 0.284 69 R C -1.965 174.383 176.300 0.080 0.000 1.324 69 R CA -1.952 54.266 56.100 0.197 0.000 1.432 69 R CB 0.752 31.068 30.300 0.027 0.000 1.107 69 R HN 0.391 nan 8.270 nan 0.000 0.587 70 P HA 0.022 nan 4.420 nan 0.000 0.227 70 P C -0.660 176.656 177.300 0.028 0.000 1.161 70 P CA 0.541 63.665 63.100 0.040 0.000 0.788 70 P CB 0.513 32.236 31.700 0.038 0.000 0.822 71 S N -2.468 113.252 115.700 0.034 0.000 2.618 71 S HA 0.325 4.800 4.470 0.007 0.000 0.277 71 S C 0.853 175.458 174.600 0.008 0.000 1.138 71 S CA -0.616 57.594 58.200 0.016 0.000 0.844 71 S CB 1.873 65.084 63.200 0.017 0.000 1.127 71 S HN -0.258 nan 8.310 nan 0.000 0.474 72 Q N 0.761 120.556 119.800 -0.008 0.000 2.133 72 Q HA -0.192 4.152 4.340 0.007 0.000 0.208 72 Q C 1.313 177.304 176.000 -0.016 0.000 0.991 72 Q CA 2.564 58.355 55.803 -0.021 0.000 0.867 72 Q CB -0.466 28.255 28.738 -0.028 0.000 0.911 72 Q HN 0.831 nan 8.270 nan 0.000 0.417 73 E N -0.638 119.561 120.200 -0.003 0.000 2.285 73 E HA -0.015 4.339 4.350 0.007 0.000 0.194 73 E C -0.021 176.606 176.600 0.045 0.000 0.997 73 E CA 0.450 56.852 56.400 0.004 0.000 0.845 73 E CB 0.159 29.858 29.700 -0.001 0.000 0.782 73 E HN 0.180 nan 8.360 nan 0.000 0.491 74 Q N 0.107 119.953 119.800 0.076 0.000 2.333 74 Q HA 0.406 4.750 4.340 0.007 0.000 0.268 74 Q C -1.798 174.349 176.000 0.246 0.000 1.007 74 Q CA -0.601 55.283 55.803 0.135 0.000 0.810 74 Q CB 0.694 29.493 28.738 0.102 0.000 1.264 74 Q HN 0.016 nan 8.270 nan 0.000 0.452 75 F N 2.629 122.637 119.950 0.098 0.000 2.496 75 F HA 0.619 5.147 4.527 0.002 0.000 0.341 75 F C -1.163 174.871 175.800 0.389 0.000 1.134 75 F CA -0.766 57.332 58.000 0.164 0.000 0.968 75 F CB 1.703 40.749 39.000 0.078 0.000 1.205 75 F HN 0.501 nan 8.300 nan 0.000 0.436 76 S N 5.832 121.591 115.700 0.097 0.000 2.509 76 S HA 0.670 5.144 4.470 0.007 0.000 0.297 76 S C -1.227 173.127 174.600 -0.410 0.000 1.118 76 S CA -0.537 57.635 58.200 -0.046 0.000 1.074 76 S CB 1.645 64.821 63.200 -0.039 0.000 1.038 76 S HN 0.610 nan 8.310 nan 0.000 0.498 77 L N 4.660 125.452 121.223 -0.717 0.000 2.307 77 L HA 0.621 4.965 4.340 0.007 0.000 0.284 77 L C -1.428 175.145 176.870 -0.494 0.000 1.023 77 L CA -0.341 53.972 54.840 -0.878 0.000 0.810 77 L CB 0.747 41.794 42.059 -1.686 0.000 1.231 77 L HN 0.423 nan 8.230 nan 0.000 0.423 78 I N 6.251 126.657 120.570 -0.273 0.000 2.406 78 I HA 0.323 4.497 4.170 0.007 0.000 0.290 78 I C -0.679 175.375 176.117 -0.104 0.000 0.999 78 I CA -0.890 60.303 61.300 -0.180 0.000 1.124 78 I CB 1.399 39.320 38.000 -0.131 0.000 1.289 78 I HN 0.416 nan 8.210 nan 0.000 0.441 79 L N 6.784 127.920 121.223 -0.146 0.000 2.259 79 L HA 0.341 4.685 4.340 0.007 0.000 0.288 79 L C 1.242 178.021 176.870 -0.151 0.000 1.051 79 L CA 0.046 54.779 54.840 -0.178 0.000 0.824 79 L CB 1.182 43.126 42.059 -0.191 0.000 1.206 79 L HN 0.397 nan 8.230 nan 0.000 0.429 80 V N 0.867 120.694 119.914 -0.144 0.000 2.295 80 V HA -0.114 4.010 4.120 0.007 0.000 0.246 80 V C 1.155 177.190 176.094 -0.098 0.000 1.049 80 V CA 1.513 63.750 62.300 -0.105 0.000 1.024 80 V CB -0.135 31.634 31.823 -0.089 0.000 0.648 80 V HN 0.773 nan 8.190 nan 0.000 0.447 81 S N -0.066 115.566 115.700 -0.113 0.000 2.524 81 S HA 0.679 5.153 4.470 0.007 0.000 0.227 81 S C -0.226 174.313 174.600 -0.101 0.000 1.304 81 S CA -0.373 57.773 58.200 -0.091 0.000 1.185 81 S CB 0.449 63.605 63.200 -0.074 0.000 1.104 81 S HN 0.571 nan 8.310 nan 0.000 0.475 82 A N 3.501 126.266 122.820 -0.092 0.000 2.498 82 A HA 0.567 4.892 4.320 0.007 0.000 0.239 82 A C 0.728 178.278 177.584 -0.056 0.000 1.068 82 A CA 0.246 52.234 52.037 -0.082 0.000 0.766 82 A CB -0.073 18.886 19.000 -0.067 0.000 1.003 82 A HN 0.957 nan 8.150 nan 0.000 0.497 83 T N -0.175 114.353 114.554 -0.045 0.000 2.896 83 T HA 0.623 4.977 4.350 0.007 0.000 0.297 83 T C -2.462 172.238 174.700 -0.001 0.000 1.108 83 T CA -1.632 60.453 62.100 -0.024 0.000 1.004 83 T CB 1.718 70.569 68.868 -0.029 0.000 1.159 83 T HN 0.196 nan 8.240 nan 0.000 0.499 84 P HA -0.175 nan 4.420 nan 0.000 0.216 84 P C 1.887 179.206 177.300 0.031 0.000 1.150 84 P CA 1.729 64.840 63.100 0.019 0.000 0.843 84 P CB -0.192 31.517 31.700 0.013 0.000 0.787 85 S N -0.879 114.835 115.700 0.024 0.000 2.462 85 S HA -0.240 4.234 4.470 0.007 0.000 0.243 85 S C 1.689 176.326 174.600 0.062 0.000 1.003 85 S CA 1.171 59.391 58.200 0.034 0.000 0.970 85 S CB -1.145 62.067 63.200 0.020 0.000 0.762 85 S HN 0.339 nan 8.310 nan 0.000 0.510 86 Q N 0.970 120.817 119.800 0.077 0.000 2.356 86 Q HA 0.250 4.594 4.340 0.007 0.000 0.205 86 Q C -0.163 175.970 176.000 0.221 0.000 0.901 86 Q CA -0.134 55.769 55.803 0.167 0.000 0.938 86 Q CB 0.389 29.203 28.738 0.126 0.000 1.081 86 Q HN 0.481 nan 8.270 nan 0.000 0.517 87 S N 1.021 116.801 115.700 0.133 0.000 2.537 87 S HA 0.265 4.739 4.470 0.007 0.000 0.286 87 S C -0.010 174.654 174.600 0.106 0.000 1.299 87 S CA -0.083 58.196 58.200 0.131 0.000 1.067 87 S CB 0.975 64.220 63.200 0.076 0.000 0.864 87 S HN 0.191 nan 8.310 nan 0.000 0.494 88 S N 1.197 116.963 115.700 0.110 0.000 2.688 88 S HA 0.342 4.816 4.470 0.007 0.000 0.266 88 S C -1.507 173.059 174.600 -0.057 0.000 1.061 88 S CA -0.783 57.388 58.200 -0.049 0.000 0.844 88 S CB 0.287 63.334 63.200 -0.254 0.000 1.103 88 S HN 0.466 nan 8.310 nan 0.000 0.471 89 V N 2.586 122.428 119.914 -0.119 0.000 2.472 89 V HA 0.586 4.711 4.120 0.007 0.000 0.290 89 V C -1.240 174.752 176.094 -0.170 0.000 1.037 89 V CA -0.227 62.036 62.300 -0.062 0.000 0.908 89 V CB 0.936 32.758 31.823 -0.001 0.000 0.985 89 V HN 0.766 nan 8.190 nan 0.000 0.454 90 Y N 3.271 123.563 120.300 -0.012 0.000 2.409 90 Y HA 0.704 5.258 4.550 0.007 0.000 0.343 90 Y C -0.584 175.409 175.900 0.154 0.000 0.973 90 Y CA -0.648 57.572 58.100 0.200 0.000 1.064 90 Y CB 2.101 40.670 38.460 0.182 0.000 1.207 90 Y HN 0.502 nan 8.280 nan 0.000 0.452 91 F N 2.213 122.539 119.950 0.626 0.000 2.547 91 F HA 0.574 5.103 4.527 0.003 0.000 0.316 91 F C -0.206 175.790 175.800 0.327 0.000 1.121 91 F CA -1.093 57.172 58.000 0.442 0.000 0.911 91 F CB 1.365 40.580 39.000 0.358 0.000 1.179 91 F HN 0.619 nan 8.300 nan 0.000 0.443 92 c N 1.693 120.315 118.600 0.037 0.000 2.470 92 c HA 1.021 5.595 4.570 0.007 0.000 0.341 92 c C -0.322 173.750 174.090 -0.030 0.000 1.190 92 c CA -0.488 55.579 56.329 -0.437 0.000 1.904 92 c CB 0.691 42.255 42.510 -1.577 0.000 2.354 92 c HN 1.104 nan 8.230 nan 0.000 0.509 93 A N 1.750 124.541 122.820 -0.048 0.000 2.556 93 A HA 0.930 5.254 4.320 0.007 0.000 0.294 93 A C -0.298 177.335 177.584 0.081 0.000 1.091 93 A CA 0.073 52.044 52.037 -0.111 0.000 0.704 93 A CB 1.375 20.016 19.000 -0.599 0.000 1.300 93 A HN 2.091 nan 8.150 nan 0.000 0.406 94 S N -0.269 115.497 115.700 0.110 0.000 2.648 94 S HA 0.961 5.435 4.470 0.007 0.000 0.305 94 S C -0.016 174.727 174.600 0.239 0.000 1.094 94 S CA -0.121 58.203 58.200 0.206 0.000 0.983 94 S CB 1.810 65.156 63.200 0.244 0.000 1.101 94 S HN 2.345 nan 8.310 nan 0.000 0.514 95 G N -0.842 108.042 108.800 0.140 0.000 2.576 95 G HA2 0.591 4.555 3.960 0.007 0.000 0.290 95 G HA3 0.591 4.555 3.960 0.007 0.000 0.290 95 G C -1.991 172.755 174.900 -0.257 0.000 1.442 95 G CA -0.330 44.740 45.100 -0.049 0.000 0.792 95 G HN 1.430 nan 8.290 nan 0.000 0.491 96 V N 0.218 119.980 119.914 -0.253 0.000 2.851 96 V HA 0.774 4.899 4.120 0.007 0.000 0.307 96 V C 0.970 177.039 176.094 -0.042 0.000 1.129 96 V CA 1.418 63.635 62.300 -0.138 0.000 0.932 96 V CB 1.316 33.027 31.823 -0.187 0.000 1.024 96 V HN 2.831 nan 8.190 nan 0.000 0.426 97 G N 5.437 114.230 108.800 -0.011 0.000 2.591 97 G HA2 -0.200 3.764 3.960 0.007 0.000 0.298 97 G HA3 -0.200 3.764 3.960 0.007 0.000 0.298 97 G C 0.947 175.834 174.900 -0.022 0.000 1.195 97 G CA 0.374 45.468 45.100 -0.010 0.000 0.989 97 G HN 2.161 nan 8.290 nan 0.000 0.551 98 G N -0.190 108.591 108.800 -0.032 0.000 3.233 98 G HA2 0.475 4.439 3.960 0.007 0.000 0.234 98 G HA3 0.475 4.439 3.960 0.007 0.000 0.234 98 G C 0.498 175.352 174.900 -0.077 0.000 1.137 98 G CA 1.295 46.366 45.100 -0.049 0.000 0.763 98 G HN 0.970 nan 8.290 nan 0.000 0.549 99 T N 1.218 115.720 114.554 -0.086 0.000 2.845 99 T HA 0.605 4.959 4.350 0.007 0.000 0.288 99 T C -0.423 174.167 174.700 -0.183 0.000 0.980 99 T CA -0.065 61.935 62.100 -0.166 0.000 1.071 99 T CB 2.099 70.858 68.868 -0.181 0.000 0.941 99 T HN -0.062 nan 8.240 nan 0.000 0.487 100 L N 2.961 124.022 121.223 -0.271 0.000 2.386 100 L HA 0.585 4.929 4.340 0.007 0.000 0.271 100 L C -1.087 175.599 176.870 -0.307 0.000 0.993 100 L CA -0.992 53.700 54.840 -0.246 0.000 0.819 100 L CB 1.572 43.451 42.059 -0.300 0.000 1.294 100 L HN 0.700 nan 8.230 nan 0.000 0.414 109 G N 0.336 109.361 108.800 0.375 0.000 2.616 109 G HA2 0.471 4.435 3.960 0.007 0.000 0.268 109 G HA3 0.471 4.435 3.960 0.007 0.000 0.268 109 G C 0.543 175.678 174.900 0.393 0.000 1.213 109 G CA -0.074 45.198 45.100 0.287 0.000 0.926 109 G HN 1.007 nan 8.290 nan 0.000 0.523 110 A N -0.944 122.027 122.820 0.251 0.000 2.238 110 A HA 0.556 4.880 4.320 0.007 0.000 0.208 110 A C 1.399 179.050 177.584 0.111 0.000 1.177 110 A CA 1.268 53.451 52.037 0.243 0.000 0.804 110 A CB -0.913 18.177 19.000 0.149 0.000 0.823 110 A HN 2.529 nan 8.150 nan 0.000 0.482 111 G N -2.242 106.482 108.800 -0.126 0.000 2.663 111 G HA2 0.120 4.084 3.960 0.007 0.000 0.686 111 G HA3 0.120 4.084 3.960 0.007 0.000 0.686 111 G C -0.523 174.236 174.900 -0.234 0.000 1.246 111 G CA -0.367 44.312 45.100 -0.701 0.000 0.795 111 G HN 0.677 nan 8.290 nan 0.000 0.627 112 T N 2.107 116.560 114.554 -0.168 0.000 2.906 112 T HA 0.519 4.873 4.350 0.007 0.000 0.302 112 T C 0.334 175.062 174.700 0.047 0.000 1.002 112 T CA -0.742 61.365 62.100 0.012 0.000 0.988 112 T CB 0.916 69.853 68.868 0.115 0.000 0.972 112 T HN 0.670 nan 8.240 nan 0.000 0.447 113 R N 2.496 123.014 120.500 0.030 0.000 2.248 113 R HA 0.462 4.806 4.340 0.007 0.000 0.328 113 R C -0.704 175.647 176.300 0.085 0.000 1.067 113 R CA -0.720 55.416 56.100 0.060 0.000 0.924 113 R CB 0.645 30.966 30.300 0.034 0.000 1.013 113 R HN 0.341 nan 8.270 nan 0.000 0.454 114 L N 1.856 123.164 121.223 0.141 0.000 2.333 114 L HA 0.381 4.725 4.340 0.007 0.000 0.280 114 L C -0.706 176.227 176.870 0.105 0.000 1.004 114 L CA -0.041 54.872 54.840 0.121 0.000 0.820 114 L CB 2.117 44.274 42.059 0.163 0.000 1.247 114 L HN 0.532 nan 8.230 nan 0.000 0.416 115 S N 4.339 120.075 115.700 0.061 0.000 2.605 115 S HA 0.738 5.212 4.470 0.007 0.000 0.308 115 S C -1.242 173.378 174.600 0.032 0.000 1.113 115 S CA -0.551 57.678 58.200 0.048 0.000 1.049 115 S CB 1.224 64.444 63.200 0.034 0.000 1.001 115 S HN 0.442 nan 8.310 nan 0.000 0.480 116 V N 6.997 126.931 119.914 0.033 0.000 2.328 116 V HA 0.430 4.555 4.120 0.007 0.000 0.278 116 V C 0.262 176.363 176.094 0.012 0.000 1.021 116 V CA -0.597 61.712 62.300 0.016 0.000 0.838 116 V CB 0.836 32.668 31.823 0.016 0.000 0.999 116 V HN 0.843 nan 8.190 nan 0.000 0.447 117 L N 0.000 121.226 121.223 0.005 0.000 2.949 117 L HA 0.000 4.344 4.340 0.007 0.000 0.249 117 L CA 0.000 54.843 54.840 0.004 0.000 0.813 117 L CB 0.000 42.061 42.059 0.003 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502