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 2qbc_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 1 M CB 0.000 32.340 32.600 -0.433 0.000 1.302 2 F N 0.557 120.503 119.950 -0.007 0.000 2.576 2 F HA -0.105 4.422 4.527 -0.000 0.000 0.316 2 F C 0.314 176.098 175.800 -0.027 0.000 1.063 2 F CA 1.227 59.233 58.000 0.010 0.000 1.093 2 F CB -2.323 36.683 39.000 0.010 0.000 1.399 2 F HN 0.650 nan 8.300 nan 0.000 0.819 3 T N 0.052 114.681 114.554 0.124 0.000 2.727 3 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 3 T C 0.309 175.044 174.700 0.058 0.000 0.915 3 T CA -0.591 61.539 62.100 0.050 0.000 1.066 3 T CB 0.843 69.723 68.868 0.020 0.000 0.891 3 T HN 0.387 nan 8.240 nan 0.000 0.516 4 I N 5.180 125.754 120.570 0.007 0.000 2.313 4 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 4 I C 0.361 176.464 176.117 -0.023 0.000 1.091 4 I CA -0.988 60.310 61.300 -0.003 0.000 1.216 4 I CB 0.152 38.100 38.000 -0.085 0.000 1.434 4 I HN 0.704 nan 8.210 nan 0.000 0.487 5 N N 6.173 124.875 118.700 0.003 0.000 2.530 5 N HA 0.681 5.421 4.740 -0.000 0.000 0.273 5 N C -0.419 175.088 175.510 -0.006 0.000 1.173 5 N CA -0.328 52.719 53.050 -0.004 0.000 0.967 5 N CB 2.358 40.849 38.487 0.006 0.000 1.109 5 N HN 0.605 nan 8.380 nan 0.000 0.453 6 A N 0.443 123.255 122.820 -0.013 0.000 5.650 6 A HA 0.663 4.983 4.320 -0.000 0.000 0.194 6 A C -1.592 175.984 177.584 -0.013 0.000 0.895 6 A CA -0.506 51.520 52.037 -0.018 0.000 0.804 6 A CB 0.660 19.644 19.000 -0.027 0.000 2.103 6 A HN 0.907 nan 8.150 nan 0.000 1.022 7 E N -0.991 119.201 120.200 -0.014 0.000 2.411 7 E HA 0.452 4.802 4.350 -0.000 0.000 0.279 7 E C -1.475 175.124 176.600 -0.002 0.000 1.132 7 E CA -0.918 55.478 56.400 -0.006 0.000 0.876 7 E CB 0.880 30.578 29.700 -0.004 0.000 1.335 7 E HN 0.646 nan 8.360 nan 0.000 0.436 8 V N 1.535 121.451 119.914 0.004 0.000 2.740 8 V HA 0.143 4.263 4.120 -0.000 0.000 0.303 8 V C 0.745 176.845 176.094 0.009 0.000 1.054 8 V CA -0.245 62.060 62.300 0.009 0.000 1.106 8 V CB 0.456 32.285 31.823 0.011 0.000 0.957 8 V HN 0.475 nan 8.190 nan 0.000 0.486 9 R N 3.401 123.909 120.500 0.014 0.000 2.401 9 R HA 0.076 4.416 4.340 -0.000 0.000 0.299 9 R C 1.327 177.635 176.300 0.013 0.000 1.064 9 R CA 0.029 56.138 56.100 0.015 0.000 1.000 9 R CB 0.386 30.700 30.300 0.023 0.000 0.973 9 R HN 0.719 nan 8.270 nan 0.000 0.438 10 K N 2.408 122.815 120.400 0.012 0.000 2.062 10 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 10 K C -0.145 176.461 176.600 0.010 0.000 1.051 10 K CA 1.358 57.652 56.287 0.010 0.000 0.941 10 K CB 0.448 32.954 32.500 0.010 0.000 0.719 10 K HN 0.604 nan 8.250 nan 0.000 0.440 11 E N -1.197 119.011 120.200 0.012 0.000 2.442 11 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 11 E C -1.220 175.388 176.600 0.012 0.000 0.935 11 E CA -0.946 55.460 56.400 0.010 0.000 0.856 11 E CB 1.532 31.237 29.700 0.009 0.000 1.571 11 E HN 0.170 nan 8.360 nan 0.000 0.431 12 Q N -0.806 118.999 119.800 0.008 0.000 2.707 12 Q HA 0.667 5.007 4.340 -0.000 0.000 0.307 12 Q C -0.499 175.501 176.000 0.000 0.000 0.934 12 Q CA -0.381 55.426 55.803 0.006 0.000 0.753 12 Q CB 1.361 30.102 28.738 0.004 0.000 1.478 12 Q HN 0.811 nan 8.270 nan 0.000 0.458 13 G N 0.313 109.109 108.800 -0.007 0.000 2.699 13 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 13 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 13 G C -0.023 174.872 174.900 -0.009 0.000 1.301 13 G CA -0.087 45.006 45.100 -0.012 0.000 0.816 13 G HN 0.893 nan 8.290 nan 0.000 0.595 14 K N 0.058 120.450 120.400 -0.013 0.000 2.059 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 14 K C 2.668 179.268 176.600 -0.000 0.000 1.050 14 K CA 2.993 59.274 56.287 -0.009 0.000 0.927 14 K CB -0.813 31.681 32.500 -0.011 0.000 0.714 14 K HN 0.998 nan 8.250 nan 0.000 0.447 15 G N 0.313 109.113 108.800 0.001 0.000 2.701 15 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.215 15 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.215 15 G C 1.546 176.451 174.900 0.009 0.000 1.297 15 G CA 1.483 46.586 45.100 0.004 0.000 0.807 15 G HN 0.498 nan 8.290 nan 0.000 0.608 16 A N 0.441 123.266 122.820 0.009 0.000 1.869 16 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 16 A C 2.720 180.316 177.584 0.021 0.000 1.203 16 A CA 3.026 55.071 52.037 0.014 0.000 0.638 16 A CB -1.135 17.872 19.000 0.013 0.000 0.831 16 A HN 0.423 nan 8.150 nan 0.000 0.450 17 S N -0.747 114.966 115.700 0.022 0.000 2.368 17 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 17 S C 2.079 176.703 174.600 0.041 0.000 1.044 17 S CA 1.969 60.191 58.200 0.036 0.000 1.062 17 S CB -0.400 62.818 63.200 0.028 0.000 0.931 17 S HN 0.581 nan 8.310 nan 0.000 0.440 18 R N 1.071 121.587 120.500 0.027 0.000 2.120 18 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 18 R C 2.409 178.724 176.300 0.024 0.000 1.123 18 R CA 1.181 57.296 56.100 0.025 0.000 0.975 18 R CB -0.147 30.163 30.300 0.016 0.000 0.866 18 R HN 0.339 nan 8.270 nan 0.000 0.446 19 R N -0.310 120.203 120.500 0.022 0.000 2.092 19 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 19 R C 2.174 178.489 176.300 0.026 0.000 1.119 19 R CA 1.377 57.489 56.100 0.020 0.000 0.970 19 R CB -0.342 29.968 30.300 0.017 0.000 0.864 19 R HN 0.240 nan 8.270 nan 0.000 0.440 20 L N 0.245 121.490 121.223 0.037 0.000 2.017 20 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 20 L C 2.464 179.370 176.870 0.061 0.000 1.073 20 L CA 1.457 56.327 54.840 0.049 0.000 0.745 20 L CB -0.574 41.520 42.059 0.059 0.000 0.894 20 L HN 0.148 nan 8.230 nan 0.000 0.432 21 R N 0.373 120.911 120.500 0.064 0.000 2.159 21 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 21 R C 2.360 178.655 176.300 -0.009 0.000 1.131 21 R CA 1.181 57.305 56.100 0.041 0.000 0.982 21 R CB -0.505 29.812 30.300 0.028 0.000 0.868 21 R HN 0.387 nan 8.270 nan 0.000 0.453 22 A N 1.044 123.865 122.820 0.002 0.000 2.070 22 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 22 A C 1.791 179.372 177.584 -0.004 0.000 1.159 22 A CA 1.510 53.541 52.037 -0.009 0.000 0.656 22 A CB -0.046 18.954 19.000 0.001 0.000 0.800 22 A HN 0.329 nan 8.150 nan 0.000 0.453 23 A N -1.211 121.617 122.820 0.014 0.000 2.713 23 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 23 A C 0.676 178.288 177.584 0.047 0.000 1.255 23 A CA 0.384 52.436 52.037 0.025 0.000 0.955 23 A CB -0.430 18.588 19.000 0.029 0.000 1.149 23 A HN 0.471 nan 8.150 nan 0.000 0.538 24 N N -0.127 118.593 118.700 0.034 0.000 1.961 24 N HA -0.250 4.490 4.740 -0.000 0.000 0.215 24 N C -0.013 175.635 175.510 0.231 0.000 0.579 24 N CA 2.270 55.370 53.050 0.083 0.000 4.210 24 N CB -1.407 37.154 38.487 0.124 0.000 0.734 24 N HN 0.632 nan 8.380 nan 0.000 0.239 25 K N 1.905 122.417 120.400 0.186 0.000 2.366 25 K HA 0.010 4.330 4.320 -0.000 0.000 0.272 25 K C -0.369 176.352 176.600 0.201 0.000 1.151 25 K CA 0.532 56.919 56.287 0.166 0.000 1.173 25 K CB -0.966 31.573 32.500 0.065 0.000 0.853 25 K HN 0.413 nan 8.250 nan 0.000 0.473 26 F N 3.058 123.073 119.950 0.108 0.000 2.421 26 F HA 0.521 5.048 4.527 0.000 0.000 0.337 26 F C -2.161 173.700 175.800 0.101 0.000 1.105 26 F CA -3.332 54.732 58.000 0.106 0.000 1.049 26 F CB 0.607 39.704 39.000 0.162 0.000 1.139 26 F HN 0.318 nan 8.300 nan 0.000 0.479 27 P HA 0.479 nan 4.420 nan 0.000 0.274 27 P C -0.830 176.532 177.300 0.104 0.000 1.260 27 P CA 0.060 63.196 63.100 0.059 0.000 0.793 27 P CB 1.542 33.317 31.700 0.125 0.000 1.048 28 A N -0.468 122.420 122.820 0.114 0.000 2.526 28 A HA 0.674 4.994 4.320 -0.000 0.000 0.306 28 A C -1.605 176.048 177.584 0.114 0.000 1.088 28 A CA -0.366 51.671 52.037 0.000 0.000 0.600 28 A CB 0.104 18.940 19.000 -0.274 0.000 1.423 28 A HN 0.479 nan 8.150 nan 0.000 0.582 29 I N -2.526 118.091 120.570 0.078 0.000 3.093 29 I HA 0.815 4.985 4.170 -0.000 0.000 0.308 29 I C -1.008 175.246 176.117 0.228 0.000 1.303 29 I CA -0.833 60.584 61.300 0.196 0.000 0.975 29 I CB 1.746 39.914 38.000 0.282 0.000 1.286 29 I HN 0.553 nan 8.210 nan 0.000 0.459 30 I N 3.212 123.932 120.570 0.251 0.000 2.500 30 I HA 0.562 4.732 4.170 -0.000 0.000 0.286 30 I C -1.459 174.793 176.117 0.225 0.000 1.063 30 I CA -0.473 60.937 61.300 0.184 0.000 1.062 30 I CB 1.629 39.701 38.000 0.121 0.000 1.223 30 I HN 0.779 nan 8.210 nan 0.000 0.435 31 Y N 2.876 123.212 120.300 0.059 0.000 2.625 31 Y HA 0.899 5.449 4.550 -0.000 0.000 0.338 31 Y C 0.028 175.948 175.900 0.034 0.000 1.123 31 Y CA -1.552 56.573 58.100 0.041 0.000 1.046 31 Y CB 2.059 40.543 38.460 0.040 0.000 1.299 31 Y HN 0.642 nan 8.280 nan 0.000 0.464 32 G N 0.220 109.100 108.800 0.133 0.000 2.459 32 G HA2 0.502 4.462 3.960 -0.000 0.000 0.273 32 G HA3 0.502 4.462 3.960 -0.000 0.000 0.273 32 G C -0.323 174.595 174.900 0.029 0.000 1.070 32 G CA -0.174 44.952 45.100 0.044 0.000 1.287 32 G HN 2.200 nan 8.290 nan 0.000 0.642 33 G N 0.236 109.068 108.800 0.053 0.000 2.553 33 G HA2 0.343 4.303 3.960 -0.000 0.000 0.106 33 G HA3 0.343 4.303 3.960 -0.000 0.000 0.106 33 G C 0.583 175.504 174.900 0.036 0.000 1.126 33 G CA 0.502 45.621 45.100 0.031 0.000 1.075 33 G HN 0.569 nan 8.290 nan 0.000 0.472 34 K N 0.827 121.243 120.400 0.027 0.000 2.262 34 K HA 0.190 4.510 4.320 -0.000 0.000 0.200 34 K C 0.875 177.493 176.600 0.030 0.000 1.058 34 K CA 0.664 56.967 56.287 0.025 0.000 0.974 34 K CB 0.218 32.728 32.500 0.016 0.000 0.910 34 K HN 0.673 nan 8.250 nan 0.000 0.484 35 E N 1.728 121.947 120.200 0.030 0.000 2.398 35 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 35 E C -0.530 176.100 176.600 0.051 0.000 1.046 35 E CA -0.555 55.865 56.400 0.034 0.000 0.908 35 E CB 0.734 30.451 29.700 0.028 0.000 0.963 35 E HN 0.077 nan 8.360 nan 0.000 0.431 36 A N 3.319 126.167 122.820 0.046 0.000 2.332 36 A HA 0.293 4.613 4.320 -0.000 0.000 0.258 36 A C -2.065 175.565 177.584 0.077 0.000 1.087 36 A CA -1.486 50.583 52.037 0.054 0.000 0.802 36 A CB -0.341 18.680 19.000 0.035 0.000 1.042 36 A HN 0.570 nan 8.150 nan 0.000 0.489 37 P HA 0.076 nan 4.420 nan 0.000 0.250 37 P C -0.618 176.744 177.300 0.102 0.000 1.161 37 P CA 0.145 63.325 63.100 0.133 0.000 0.863 37 P CB -0.124 31.624 31.700 0.080 0.000 0.827 38 L N 4.080 125.367 121.223 0.107 0.000 2.418 38 L HA 0.352 4.692 4.340 -0.000 0.000 0.274 38 L C 0.166 177.088 176.870 0.087 0.000 1.135 38 L CA -0.217 54.670 54.840 0.078 0.000 0.870 38 L CB -0.134 41.963 42.059 0.064 0.000 1.154 38 L HN 0.325 nan 8.230 nan 0.000 0.462 39 A N 7.807 130.666 122.820 0.065 0.000 2.343 39 A HA 0.534 4.854 4.320 -0.000 0.000 0.305 39 A C -0.024 177.589 177.584 0.047 0.000 1.308 39 A CA -0.583 51.492 52.037 0.064 0.000 0.949 39 A CB -0.584 18.445 19.000 0.048 0.000 1.148 39 A HN 0.722 nan 8.150 nan 0.000 0.545 40 I N -0.220 120.380 120.570 0.049 0.000 3.100 40 I HA 0.754 4.924 4.170 -0.000 0.000 0.312 40 I C -0.291 175.815 176.117 -0.017 0.000 1.063 40 I CA -1.136 60.177 61.300 0.020 0.000 1.031 40 I CB 1.668 39.688 38.000 0.034 0.000 1.243 40 I HN 0.735 nan 8.210 nan 0.000 0.483 41 E N 3.183 123.351 120.200 -0.054 0.000 3.284 41 E HA 0.389 4.739 4.350 -0.000 0.000 0.277 41 E C -0.766 175.736 176.600 -0.162 0.000 1.218 41 E CA -0.640 55.694 56.400 -0.109 0.000 0.925 41 E CB 0.063 29.736 29.700 -0.045 0.000 1.409 41 E HN 0.643 nan 8.360 nan 0.000 0.388 42 L N -1.135 119.922 121.223 -0.276 0.000 2.479 42 L HA 0.350 4.690 4.340 -0.000 0.000 0.270 42 L C 0.652 177.369 176.870 -0.255 0.000 1.236 42 L CA -0.596 54.099 54.840 -0.242 0.000 0.823 42 L CB 0.369 42.301 42.059 -0.211 0.000 1.098 42 L HN 0.295 nan 8.230 nan 0.000 0.500 43 D N -0.903 119.480 120.400 -0.028 0.000 2.339 43 D HA -0.014 4.626 4.640 -0.000 0.000 0.245 43 D C 0.347 176.881 176.300 0.389 0.000 1.115 43 D CA -0.052 54.029 54.000 0.134 0.000 0.917 43 D CB 1.236 42.101 40.800 0.108 0.000 1.192 43 D HN 0.777 nan 8.370 nan 0.000 0.428 44 H N 2.174 121.477 119.070 0.388 0.000 2.273 44 H HA -0.047 4.509 4.556 -0.000 0.000 0.311 44 H C 1.135 176.547 175.328 0.139 0.000 1.057 44 H CA 1.651 57.918 56.048 0.365 0.000 1.360 44 H CB 0.101 29.958 29.762 0.159 0.000 1.414 44 H HN 0.454 nan 8.280 nan 0.000 0.516 45 D N 0.448 120.967 120.400 0.198 0.000 2.248 45 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 45 D C 1.836 178.145 176.300 0.015 0.000 1.013 45 D CA 1.642 55.691 54.000 0.082 0.000 0.883 45 D CB -0.001 40.852 40.800 0.088 0.000 0.915 45 D HN 0.262 nan 8.370 nan 0.000 0.448 46 K N 0.328 120.755 120.400 0.044 0.000 1.992 46 K HA -0.010 4.310 4.320 -0.000 0.000 0.210 46 K C 2.301 178.891 176.600 -0.017 0.000 1.036 46 K CA 0.227 56.530 56.287 0.028 0.000 0.946 46 K CB -0.911 31.624 32.500 0.058 0.000 0.742 46 K HN -0.064 nan 8.250 nan 0.000 0.442 47 V N 1.454 121.383 119.914 0.024 0.000 2.453 47 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 47 V C 2.267 178.207 176.094 -0.258 0.000 1.068 47 V CA 1.938 64.216 62.300 -0.035 0.000 1.070 47 V CB -0.551 31.421 31.823 0.249 0.000 0.664 47 V HN 0.355 nan 8.190 nan 0.000 0.461 48 M N 1.013 120.416 119.600 -0.329 0.000 2.267 48 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 48 M C 1.666 177.808 176.300 -0.265 0.000 1.063 48 M CA 1.766 56.805 55.300 -0.434 0.000 1.090 48 M CB -0.672 31.623 32.600 -0.507 0.000 1.392 48 M HN 0.409 nan 8.290 nan 0.000 0.422 49 N N -0.825 117.764 118.700 -0.185 0.000 2.387 49 N HA 0.054 4.794 4.740 -0.000 0.000 0.176 49 N C 1.673 177.104 175.510 -0.131 0.000 1.022 49 N CA 1.358 54.339 53.050 -0.115 0.000 0.883 49 N CB -0.380 38.078 38.487 -0.047 0.000 1.019 49 N HN 0.449 nan 8.380 nan 0.000 0.435 50 M N 1.189 120.678 119.600 -0.186 0.000 2.149 50 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 50 M C 2.035 178.023 176.300 -0.521 0.000 1.064 50 M CA 1.634 56.806 55.300 -0.214 0.000 1.102 50 M CB -0.421 32.070 32.600 -0.181 0.000 1.369 50 M HN 0.129 nan 8.290 nan 0.000 0.408 51 Q N 0.570 119.870 119.800 -0.834 0.000 2.291 51 Q HA 0.026 4.366 4.340 -0.000 0.000 0.205 51 Q C 1.821 177.803 176.000 -0.030 0.000 0.970 51 Q CA 1.596 56.974 55.803 -0.707 0.000 0.876 51 Q CB -0.852 27.536 28.738 -0.583 0.000 0.935 51 Q HN 0.419 nan 8.270 nan 0.000 0.455 52 A N 1.018 123.790 122.820 -0.080 0.000 1.908 52 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 52 A C 1.338 178.965 177.584 0.072 0.000 1.181 52 A CA 1.152 53.190 52.037 0.002 0.000 0.627 52 A CB -0.364 18.626 19.000 -0.016 0.000 0.818 52 A HN 0.138 nan 8.150 nan 0.000 0.445 53 K N 0.793 121.259 120.400 0.109 0.000 2.349 53 K HA 0.423 4.743 4.320 -0.000 0.000 0.289 53 K C 1.159 177.906 176.600 0.246 0.000 1.064 53 K CA 0.434 56.829 56.287 0.180 0.000 0.947 53 K CB 0.853 33.515 32.500 0.269 0.000 1.007 53 K HN 0.206 nan 8.250 nan 0.000 0.478 54 A N 4.616 127.558 122.820 0.203 0.000 2.054 54 A HA -0.219 4.101 4.320 -0.000 0.000 0.223 54 A C 1.691 179.453 177.584 0.298 0.000 1.169 54 A CA 1.918 54.089 52.037 0.223 0.000 0.655 54 A CB -0.279 18.792 19.000 0.117 0.000 0.812 54 A HN 0.841 nan 8.150 nan 0.000 0.462 55 E N -1.367 119.009 120.200 0.293 0.000 2.267 55 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 55 E C 1.387 178.103 176.600 0.193 0.000 0.998 55 E CA 0.871 57.473 56.400 0.338 0.000 0.830 55 E CB -0.442 29.579 29.700 0.535 0.000 0.751 55 E HN 0.724 nan 8.360 nan 0.000 0.491 56 F N -0.743 119.075 119.950 -0.220 0.000 2.451 56 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 56 F C 0.516 176.025 175.800 -0.484 0.000 1.101 56 F CA 0.967 58.539 58.000 -0.714 0.000 1.436 56 F CB 0.176 38.746 39.000 -0.716 0.000 1.074 56 F HN 0.038 nan 8.300 nan 0.000 0.553 57 Y N -1.184 119.094 120.300 -0.035 0.000 2.720 57 Y HA 0.309 4.859 4.550 0.000 0.000 0.277 57 Y C 1.255 177.136 175.900 -0.032 0.000 1.144 57 Y CA -0.191 57.887 58.100 -0.037 0.000 1.221 57 Y CB 0.027 38.521 38.460 0.056 0.000 1.163 57 Y HN -0.048 nan 8.280 nan 0.000 0.537 58 S N -1.851 113.891 115.700 0.069 0.000 2.761 58 S HA 0.026 4.496 4.470 -0.000 0.000 0.273 58 S C 0.234 174.855 174.600 0.035 0.000 1.073 58 S CA -0.326 57.913 58.200 0.067 0.000 1.048 58 S CB 1.026 64.287 63.200 0.101 0.000 0.955 58 S HN 0.280 nan 8.310 nan 0.000 0.500 59 E N 1.983 122.210 120.200 0.046 0.000 2.250 59 E HA 0.337 4.687 4.350 -0.000 0.000 0.269 59 E C -0.750 175.834 176.600 -0.026 0.000 1.018 59 E CA -0.311 56.125 56.400 0.061 0.000 0.873 59 E CB 1.560 31.384 29.700 0.207 0.000 1.134 59 E HN -0.010 nan 8.360 nan 0.000 0.403 60 V N 5.428 125.327 119.914 -0.026 0.000 2.242 60 V HA 0.053 4.173 4.120 -0.000 0.000 0.242 60 V C 0.578 176.615 176.094 -0.094 0.000 1.240 60 V CA -0.044 62.207 62.300 -0.081 0.000 1.211 60 V CB -1.197 30.588 31.823 -0.063 0.000 1.338 60 V HN 0.477 nan 8.190 nan 0.000 0.499 61 L N 3.681 124.788 121.223 -0.193 0.000 2.605 61 L HA 0.028 4.368 4.340 -0.000 0.000 0.296 61 L C 1.009 177.766 176.870 -0.188 0.000 1.255 61 L CA 0.629 55.337 54.840 -0.220 0.000 0.879 61 L CB -0.225 41.491 42.059 -0.573 0.000 1.124 61 L HN 0.699 nan 8.230 nan 0.000 0.507 62 T N 0.446 114.939 114.554 -0.101 0.000 3.042 62 T HA 0.587 4.937 4.350 -0.000 0.000 0.356 62 T C -0.339 174.284 174.700 -0.128 0.000 1.233 62 T CA -0.746 61.292 62.100 -0.105 0.000 1.038 62 T CB -0.113 68.725 68.868 -0.050 0.000 1.089 62 T HN 0.238 nan 8.240 nan 0.000 0.531 63 I N 3.316 123.760 120.570 -0.210 0.000 2.416 63 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 63 I C 0.032 176.081 176.117 -0.113 0.000 1.051 63 I CA -0.450 60.728 61.300 -0.203 0.000 1.375 63 I CB 1.266 39.072 38.000 -0.324 0.000 1.407 63 I HN 0.392 nan 8.210 nan 0.000 0.516 64 V N 7.620 127.491 119.914 -0.072 0.000 2.334 64 V HA 0.614 4.734 4.120 -0.000 0.000 0.281 64 V C -0.137 175.937 176.094 -0.033 0.000 1.016 64 V CA -0.602 61.670 62.300 -0.046 0.000 0.832 64 V CB 1.353 33.157 31.823 -0.031 0.000 0.999 64 V HN 0.561 nan 8.190 nan 0.000 0.439 65 V N 0.949 120.846 119.914 -0.029 0.000 3.078 65 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 65 V C 0.562 176.648 176.094 -0.012 0.000 1.138 65 V CA -0.160 62.129 62.300 -0.018 0.000 1.007 65 V CB 1.872 33.686 31.823 -0.015 0.000 1.045 65 V HN 0.835 nan 8.190 nan 0.000 0.432 66 D N 1.322 121.718 120.400 -0.007 0.000 2.614 66 D HA -0.255 4.385 4.640 -0.000 0.000 0.182 66 D C 1.204 177.500 176.300 -0.006 0.000 1.067 66 D CA 2.846 56.843 54.000 -0.005 0.000 1.053 66 D CB -1.165 39.634 40.800 -0.003 0.000 1.117 66 D HN 2.462 nan 8.370 nan 0.000 0.438 67 G N 0.552 109.346 108.800 -0.009 0.000 2.316 67 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.203 67 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.203 67 G C 0.561 175.454 174.900 -0.012 0.000 0.999 67 G CA 0.947 46.041 45.100 -0.009 0.000 0.649 67 G HN 0.798 nan 8.290 nan 0.000 0.489 68 K N 0.571 120.964 120.400 -0.013 0.000 2.959 68 K HA 0.694 5.014 4.320 -0.000 0.000 0.336 68 K C 0.228 176.814 176.600 -0.023 0.000 0.984 68 K CA 0.414 56.692 56.287 -0.016 0.000 1.325 68 K CB 0.347 32.839 32.500 -0.014 0.000 1.390 68 K HN 0.509 nan 8.250 nan 0.000 0.615 69 E N -0.321 119.862 120.200 -0.028 0.000 2.416 69 E HA 0.192 4.542 4.350 -0.000 0.000 0.280 69 E C -0.128 176.445 176.600 -0.045 0.000 1.055 69 E CA -0.717 55.660 56.400 -0.039 0.000 0.825 69 E CB 1.118 30.796 29.700 -0.038 0.000 1.312 69 E HN 0.597 nan 8.360 nan 0.000 0.452 70 I N -1.517 119.015 120.570 -0.064 0.000 4.147 70 I HA 0.307 4.477 4.170 -0.000 0.000 0.278 70 I C -0.253 175.812 176.117 -0.086 0.000 1.133 70 I CA -0.030 61.228 61.300 -0.069 0.000 1.317 70 I CB -0.988 36.967 38.000 -0.075 0.000 1.688 70 I HN 0.641 nan 8.210 nan 0.000 0.432 71 K N 2.840 123.168 120.400 -0.120 0.000 6.402 71 K HA -0.042 4.278 4.320 -0.000 0.000 0.650 71 K C -0.488 176.027 176.600 -0.141 0.000 1.670 71 K CA 0.669 56.877 56.287 -0.131 0.000 1.619 71 K CB -0.855 31.593 32.500 -0.088 0.000 1.825 71 K HN 0.530 nan 8.250 nan 0.000 0.338 72 V N -1.302 118.489 119.914 -0.204 0.000 3.156 72 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 72 V C -0.164 175.804 176.094 -0.211 0.000 1.234 72 V CA -1.165 61.028 62.300 -0.180 0.000 1.065 72 V CB 2.110 33.836 31.823 -0.160 0.000 1.088 72 V HN 0.448 nan 8.190 nan 0.000 0.451 73 K N 0.450 120.760 120.400 -0.150 0.000 2.132 73 K HA 0.798 5.118 4.320 -0.000 0.000 0.241 73 K C -0.396 176.161 176.600 -0.072 0.000 1.000 73 K CA -0.258 55.941 56.287 -0.147 0.000 0.911 73 K CB 1.880 34.320 32.500 -0.100 0.000 1.093 73 K HN 1.062 nan 8.250 nan 0.000 0.460 74 A N 2.373 125.121 122.820 -0.119 0.000 2.582 74 A HA 0.076 4.396 4.320 -0.000 0.000 0.336 74 A C 0.825 178.405 177.584 -0.006 0.000 1.445 74 A CA -0.399 51.616 52.037 -0.036 0.000 0.997 74 A CB 0.467 19.288 19.000 -0.298 0.000 1.148 74 A HN 0.626 nan 8.150 nan 0.000 0.514 75 Q N 0.763 120.555 119.800 -0.013 0.000 1.856 75 Q HA -0.108 4.232 4.340 -0.000 0.000 0.233 75 Q C 0.205 176.238 176.000 0.056 0.000 0.995 75 Q CA 1.595 57.401 55.803 0.005 0.000 0.877 75 Q CB 0.004 28.727 28.738 -0.025 0.000 0.937 75 Q HN 0.823 nan 8.270 nan 0.000 0.423 76 D N -1.612 118.816 120.400 0.047 0.000 2.654 76 D HA 0.528 5.168 4.640 -0.000 0.000 0.255 76 D C -1.369 174.965 176.300 0.057 0.000 1.101 76 D CA -0.699 53.349 54.000 0.079 0.000 1.116 76 D CB 1.947 42.802 40.800 0.091 0.000 1.348 76 D HN -0.003 nan 8.370 nan 0.000 0.609 77 V N 0.265 120.231 119.914 0.086 0.000 3.048 77 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 77 V C -1.883 174.259 176.094 0.080 0.000 1.214 77 V CA -0.433 61.910 62.300 0.072 0.000 0.984 77 V CB 2.091 34.000 31.823 0.143 0.000 1.054 77 V HN 0.503 nan 8.190 nan 0.000 0.430 78 Q N 5.783 125.633 119.800 0.083 0.000 2.607 78 Q HA 0.439 4.779 4.340 -0.000 0.000 0.247 78 Q C -0.314 175.713 176.000 0.044 0.000 1.033 78 Q CA -0.568 55.285 55.803 0.083 0.000 0.769 78 Q CB 1.508 30.331 28.738 0.142 0.000 1.169 78 Q HN 0.783 nan 8.270 nan 0.000 0.508 79 R N -0.252 120.259 120.500 0.019 0.000 2.574 79 R HA 0.353 4.693 4.340 -0.000 0.000 0.266 79 R C -0.025 176.280 176.300 0.009 0.000 1.157 79 R CA -0.750 55.354 56.100 0.007 0.000 1.187 79 R CB 0.440 30.742 30.300 0.003 0.000 1.179 79 R HN 0.384 nan 8.270 nan 0.000 0.600 80 H N 0.109 119.131 119.070 -0.080 0.000 2.629 80 H HA 0.101 4.657 4.556 -0.000 0.000 0.357 80 H C -1.626 173.642 175.328 -0.100 0.000 1.121 80 H CA -1.234 54.739 56.048 -0.126 0.000 1.406 80 H CB 1.190 30.824 29.762 -0.214 0.000 1.456 80 H HN 0.344 nan 8.280 nan 0.000 0.579 81 P HA -0.174 nan 4.420 nan 0.000 0.216 81 P C -0.407 177.007 177.300 0.191 0.000 1.150 81 P CA 1.858 64.906 63.100 -0.087 0.000 0.843 81 P CB 0.095 31.733 31.700 -0.104 0.000 0.787 82 Y N -5.488 114.973 120.300 0.268 0.000 2.795 82 Y HA 0.464 5.014 4.550 0.000 0.000 0.274 82 Y C -0.057 175.933 175.900 0.150 0.000 1.035 82 Y CA -0.803 57.405 58.100 0.180 0.000 1.252 82 Y CB -0.067 38.462 38.460 0.116 0.000 1.399 82 Y HN -0.352 nan 8.280 nan 0.000 0.579 83 K N 2.812 123.143 120.400 -0.115 0.000 2.206 83 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 83 K C -2.852 173.664 176.600 -0.139 0.000 0.967 83 K CA -2.097 53.997 56.287 -0.321 0.000 0.844 83 K CB 1.397 33.339 32.500 -0.929 0.000 1.099 83 K HN -0.173 nan 8.250 nan 0.000 0.441 84 P HA -0.093 nan 4.420 nan 0.000 0.248 84 P C -1.364 175.919 177.300 -0.028 0.000 1.550 84 P CA 0.527 63.604 63.100 -0.038 0.000 1.252 84 P CB -0.242 31.441 31.700 -0.028 0.000 1.869 85 K N 0.677 121.073 120.400 -0.007 0.000 2.685 85 K HA 0.438 4.758 4.320 -0.000 0.000 0.290 85 K C -1.360 175.264 176.600 0.040 0.000 1.018 85 K CA -1.062 55.276 56.287 0.086 0.000 0.860 85 K CB 0.577 33.113 32.500 0.059 0.000 1.498 85 K HN -0.055 nan 8.250 nan 0.000 0.390 86 L N 0.159 121.417 121.223 0.059 0.000 2.440 86 L HA 0.464 4.804 4.340 -0.000 0.000 0.262 86 L C 0.705 177.507 176.870 -0.113 0.000 1.072 86 L CA -0.667 54.089 54.840 -0.141 0.000 0.798 86 L CB 0.887 42.645 42.059 -0.503 0.000 1.307 86 L HN 0.841 nan 8.230 nan 0.000 0.475 87 Q N -1.617 118.155 119.800 -0.046 0.000 2.286 87 Q HA 0.156 4.496 4.340 -0.000 0.000 0.243 87 Q C -0.814 175.409 176.000 0.372 0.000 0.752 87 Q CA -0.166 55.710 55.803 0.121 0.000 0.950 87 Q CB 1.454 30.248 28.738 0.093 0.000 1.253 87 Q HN 0.686 nan 8.270 nan 0.000 0.492 88 H N -0.029 119.170 119.070 0.215 0.000 3.159 88 H HA 0.389 4.945 4.556 -0.000 0.000 0.313 88 H C -1.931 173.462 175.328 0.109 0.000 1.071 88 H CA -0.826 55.355 56.048 0.223 0.000 1.451 88 H CB 0.605 30.435 29.762 0.113 0.000 2.075 88 H HN 0.059 nan 8.280 nan 0.000 0.443 89 I N 1.982 122.272 120.570 -0.467 0.000 2.493 89 I HA 0.424 4.594 4.170 -0.000 0.000 0.298 89 I C -0.557 175.063 176.117 -0.828 0.000 0.998 89 I CA -0.790 60.182 61.300 -0.547 0.000 1.137 89 I CB 1.745 39.444 38.000 -0.502 0.000 1.310 89 I HN 0.493 nan 8.210 nan 0.000 0.445 90 D N 5.240 125.344 120.400 -0.492 0.000 2.396 90 D HA 0.380 5.020 4.640 -0.000 0.000 0.225 90 D C -1.027 175.116 176.300 -0.261 0.000 1.121 90 D CA 0.256 54.108 54.000 -0.247 0.000 0.853 90 D CB 0.322 41.160 40.800 0.064 0.000 1.043 90 D HN 0.329 nan 8.370 nan 0.000 0.500 91 F N 1.901 121.780 119.950 -0.118 0.000 2.391 91 F HA 0.386 4.913 4.527 -0.000 0.000 0.359 91 F C 0.291 175.908 175.800 -0.304 0.000 1.122 91 F CA -0.869 57.022 58.000 -0.182 0.000 1.120 91 F CB 0.997 39.917 39.000 -0.133 0.000 1.142 91 F HN -0.030 nan 8.300 nan 0.000 0.483 92 V N 4.780 124.606 119.914 -0.147 0.000 2.628 92 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 92 V C -0.117 175.872 176.094 -0.175 0.000 1.045 92 V CA -0.983 61.118 62.300 -0.332 0.000 0.905 92 V CB 2.102 33.654 31.823 -0.453 0.000 0.997 92 V HN 0.708 nan 8.190 nan 0.000 0.436 93 R N 2.635 123.045 120.500 -0.150 0.000 2.527 93 R HA 0.869 5.209 4.340 -0.000 0.000 0.243 93 R C 0.019 176.275 176.300 -0.074 0.000 1.206 93 R CA -0.329 55.714 56.100 -0.094 0.000 1.134 93 R CB 0.466 30.727 30.300 -0.064 0.000 1.347 93 R HN 0.763 nan 8.270 nan 0.000 0.580 94 A N 0.000 122.789 122.820 -0.052 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 94 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486