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 3kwr_1_B DATA FIRST_RESID 7 DATA SEQUENCE EVKYPAIFRD EGTYWDVRFP DVPAAQTFGA SVQVAADNAA NALAIALFEQ DATA SEQUENCE SLPPASDPQY WRLASTEFVV WITXADVQFG PG 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.597 176.600 -0.005 0.000 1.382 7 E CA 0.000 56.404 56.400 0.007 0.000 0.976 7 E CB 0.000 29.704 29.700 0.006 0.000 0.812 8 V N 3.480 123.399 119.914 0.009 0.000 2.417 8 V HA 0.725 4.845 4.120 -0.000 0.000 0.291 8 V C -0.159 175.929 176.094 -0.011 0.000 1.024 8 V CA -0.732 61.557 62.300 -0.020 0.000 0.861 8 V CB 1.345 33.195 31.823 0.045 0.000 0.985 8 V HN 0.713 nan 8.190 nan 0.000 0.436 9 K N 4.392 124.717 120.400 -0.124 0.000 2.422 9 K HA 0.718 5.038 4.320 -0.000 0.000 0.251 9 K C -1.862 174.651 176.600 -0.144 0.000 0.933 9 K CA -0.767 55.530 56.287 0.016 0.000 0.798 9 K CB 2.690 35.256 32.500 0.110 0.000 1.238 9 K HN 0.532 nan 8.250 nan 0.000 0.428 10 Y N 1.088 121.578 120.300 0.317 0.000 2.512 10 Y HA 0.326 4.876 4.550 -0.000 0.000 0.348 10 Y C -2.340 173.798 175.900 0.398 0.000 0.990 10 Y CA -2.427 55.888 58.100 0.358 0.000 1.033 10 Y CB 1.929 40.532 38.460 0.238 0.000 1.259 10 Y HN 0.423 nan 8.280 nan 0.000 0.461 11 P HA 0.304 nan 4.420 nan 0.000 0.276 11 P C -1.148 176.236 177.300 0.140 0.000 1.235 11 P CA 0.025 63.063 63.100 -0.102 0.000 0.772 11 P CB 1.185 32.717 31.700 -0.280 0.000 0.871 12 A N 4.793 127.550 122.820 -0.104 0.000 2.337 12 A HA 0.642 4.962 4.320 -0.000 0.000 0.329 12 A C -0.091 177.353 177.584 -0.234 0.000 1.146 12 A CA -0.989 50.774 52.037 -0.456 0.000 0.800 12 A CB 0.654 19.173 19.000 -0.801 0.000 1.220 12 A HN 0.485 nan 8.150 nan 0.000 0.472 13 I N 2.100 122.468 120.570 -0.336 0.000 2.304 13 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 13 I C -1.098 174.796 176.117 -0.372 0.000 1.018 13 I CA -0.072 61.081 61.300 -0.245 0.000 1.260 13 I CB 0.637 38.495 38.000 -0.237 0.000 1.390 13 I HN 0.480 nan 8.210 nan 0.000 0.475 14 F N 5.936 125.562 119.950 -0.540 0.000 2.405 14 F HA 0.457 4.984 4.527 -0.000 0.000 0.355 14 F C 0.585 176.325 175.800 -0.100 0.000 1.121 14 F CA -0.457 57.283 58.000 -0.433 0.000 1.112 14 F CB 0.908 39.301 39.000 -1.012 0.000 1.126 14 F HN 0.374 nan 8.300 nan 0.000 0.481 15 R N 2.479 123.061 120.500 0.136 0.000 2.437 15 R HA 0.236 4.576 4.340 -0.000 0.000 0.310 15 R C -1.184 174.973 176.300 -0.237 0.000 0.955 15 R CA -0.768 55.342 56.100 0.016 0.000 0.851 15 R CB 0.881 31.123 30.300 -0.096 0.000 1.161 15 R HN 0.514 nan 8.270 nan 0.000 0.446 16 D N 3.126 123.174 120.400 -0.587 0.000 2.338 16 D HA 0.013 4.653 4.640 -0.000 0.000 0.255 16 D C -0.157 175.683 176.300 -0.768 0.000 1.237 16 D CA 0.235 53.460 54.000 -1.291 0.000 0.883 16 D CB 1.112 41.326 40.800 -0.977 0.000 1.087 16 D HN 0.498 nan 8.370 nan 0.000 0.485 17 E N 2.526 122.193 120.200 -0.888 0.000 2.499 17 E HA 0.207 4.557 4.350 -0.000 0.000 0.199 17 E C 1.348 177.631 176.600 -0.528 0.000 1.016 17 E CA 0.157 56.124 56.400 -0.721 0.000 0.933 17 E CB 0.660 29.655 29.700 -1.175 0.000 1.050 17 E HN 0.796 nan 8.360 nan 0.000 0.462 18 G N 1.809 110.318 108.800 -0.484 0.000 5.045 18 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.229 18 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.229 18 G C 1.405 176.220 174.900 -0.142 0.000 1.440 18 G CA 0.813 45.767 45.100 -0.245 0.000 0.936 18 G HN 0.367 nan 8.290 nan 0.000 0.690 19 T N -1.109 113.410 114.554 -0.058 0.000 3.081 19 T HA 0.533 4.883 4.350 -0.000 0.000 0.250 19 T C 0.525 175.361 174.700 0.228 0.000 1.100 19 T CA 1.578 63.737 62.100 0.098 0.000 1.038 19 T CB -0.039 68.919 68.868 0.150 0.000 0.962 19 T HN 1.918 nan 8.240 nan 0.000 0.516 20 Y N -2.584 117.690 120.300 -0.043 0.000 2.750 20 Y HA 0.674 5.224 4.550 -0.000 0.000 0.335 20 Y C -2.415 173.432 175.900 -0.089 0.000 1.252 20 Y CA -3.242 54.895 58.100 0.062 0.000 1.064 20 Y CB 0.304 38.827 38.460 0.106 0.000 1.321 20 Y HN -0.023 nan 8.280 nan 0.000 0.451 21 W N 1.494 122.889 121.300 0.158 0.000 2.702 21 W HA 0.478 5.138 4.660 -0.000 0.000 0.331 21 W C -0.972 175.627 176.519 0.133 0.000 1.049 21 W CA -0.293 57.081 57.345 0.047 0.000 1.230 21 W CB 1.807 31.355 29.460 0.148 0.000 1.408 21 W HN 0.533 nan 8.180 nan 0.000 0.492 22 D N 2.605 123.091 120.400 0.143 0.000 2.280 22 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 22 D C -1.326 174.787 176.300 -0.312 0.000 1.082 22 D CA -0.195 53.787 54.000 -0.030 0.000 0.834 22 D CB 1.575 42.422 40.800 0.079 0.000 1.100 22 D HN 0.125 nan 8.370 nan 0.000 0.486 23 V N 5.220 124.782 119.914 -0.585 0.000 2.448 23 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 23 V C 0.221 175.916 176.094 -0.666 0.000 1.025 23 V CA -0.746 61.067 62.300 -0.811 0.000 0.859 23 V CB 1.668 32.870 31.823 -1.035 0.000 0.988 23 V HN 0.446 nan 8.190 nan 0.000 0.431 24 R N 3.435 123.551 120.500 -0.641 0.000 2.750 24 R HA 0.670 5.010 4.340 -0.000 0.000 0.281 24 R C -1.735 174.230 176.300 -0.558 0.000 0.972 24 R CA -0.561 55.269 56.100 -0.450 0.000 0.912 24 R CB 2.489 32.595 30.300 -0.324 0.000 1.187 24 R HN 0.557 nan 8.270 nan 0.000 0.464 25 F N 2.365 122.198 119.950 -0.195 0.000 2.382 25 F HA 0.346 4.873 4.527 -0.000 0.000 0.361 25 F C -1.578 174.132 175.800 -0.150 0.000 1.109 25 F CA -2.247 55.673 58.000 -0.133 0.000 1.031 25 F CB 1.876 40.802 39.000 -0.123 0.000 1.234 25 F HN 0.346 nan 8.300 nan 0.000 0.445 26 P HA -0.178 nan 4.420 nan 0.000 0.217 26 P C 0.852 178.172 177.300 0.033 0.000 1.148 26 P CA 1.469 64.504 63.100 -0.109 0.000 0.828 26 P CB 0.296 31.807 31.700 -0.315 0.000 0.783 27 D N -1.581 118.897 120.400 0.130 0.000 2.347 27 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 27 D C 0.246 176.485 176.300 -0.101 0.000 0.985 27 D CA 0.808 54.849 54.000 0.070 0.000 0.879 27 D CB 0.428 41.344 40.800 0.193 0.000 0.919 27 D HN 0.080 nan 8.370 nan 0.000 0.526 28 V N 1.762 121.607 119.914 -0.115 0.000 2.554 28 V HA 0.110 4.229 4.120 -0.000 0.000 0.258 28 V C -1.999 174.051 176.094 -0.075 0.000 0.919 28 V CA -0.940 61.236 62.300 -0.206 0.000 0.910 28 V CB 1.973 33.500 31.823 -0.493 0.000 1.100 28 V HN -0.177 nan 8.190 nan 0.000 0.491 29 P HA -0.070 nan 4.420 nan 0.000 0.222 29 P C 1.549 178.834 177.300 -0.026 0.000 1.147 29 P CA 1.324 64.406 63.100 -0.031 0.000 0.790 29 P CB 0.389 32.067 31.700 -0.037 0.000 0.780 30 A N -0.099 122.699 122.820 -0.037 0.000 2.168 30 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 30 A C 1.920 179.492 177.584 -0.020 0.000 1.152 30 A CA 1.143 53.165 52.037 -0.026 0.000 0.716 30 A CB -1.056 17.927 19.000 -0.029 0.000 0.794 30 A HN 0.193 nan 8.150 nan 0.000 0.465 31 A N -0.511 122.299 122.820 -0.017 0.000 2.411 31 A HA 0.361 4.681 4.320 -0.000 0.000 0.251 31 A C 0.794 178.431 177.584 0.087 0.000 1.317 31 A CA -0.118 51.928 52.037 0.014 0.000 0.904 31 A CB -0.459 18.472 19.000 -0.115 0.000 0.993 31 A HN 0.461 nan 8.150 nan 0.000 0.504 32 Q N 0.718 120.516 119.800 -0.004 0.000 2.263 32 Q HA 0.342 4.682 4.340 -0.000 0.000 0.289 32 Q C 0.135 175.995 176.000 -0.232 0.000 1.061 32 Q CA 1.201 56.917 55.803 -0.145 0.000 0.927 32 Q CB 0.166 28.837 28.738 -0.112 0.000 1.154 32 Q HN 0.398 nan 8.270 nan 0.000 0.378 33 T N 2.771 117.029 114.554 -0.494 0.000 2.681 33 T HA 0.806 5.156 4.350 -0.000 0.000 0.296 33 T C -1.780 172.354 174.700 -0.944 0.000 1.157 33 T CA -0.550 61.267 62.100 -0.471 0.000 1.025 33 T CB 0.437 69.233 68.868 -0.120 0.000 1.441 33 T HN 0.458 nan 8.240 nan 0.000 0.504 34 F N -0.682 119.289 119.950 0.034 0.000 2.645 34 F HA 0.757 5.284 4.527 -0.000 0.000 0.310 34 F C 0.495 176.372 175.800 0.128 0.000 1.102 34 F CA -0.532 57.530 58.000 0.104 0.000 0.952 34 F CB 2.511 41.554 39.000 0.071 0.000 1.326 34 F HN 0.870 nan 8.300 nan 0.000 0.456 35 G N -0.395 108.651 108.800 0.410 0.000 2.632 35 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 35 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 35 G C -0.286 174.855 174.900 0.403 0.000 1.465 35 G CA -0.177 45.114 45.100 0.320 0.000 0.824 35 G HN 0.902 nan 8.290 nan 0.000 0.509 36 A N 0.132 123.138 122.820 0.309 0.000 1.898 36 A HA 0.358 4.678 4.320 -0.000 0.000 0.216 36 A C 1.815 179.651 177.584 0.420 0.000 1.181 36 A CA 2.078 54.315 52.037 0.334 0.000 0.620 36 A CB -0.629 18.498 19.000 0.212 0.000 0.819 36 A HN 1.888 nan 8.150 nan 0.000 0.442 37 S N -1.615 114.277 115.700 0.320 0.000 2.651 37 S HA 0.447 4.917 4.470 -0.000 0.000 0.291 37 S C 0.923 175.584 174.600 0.101 0.000 1.141 37 S CA -0.152 58.202 58.200 0.255 0.000 1.027 37 S CB 1.597 64.881 63.200 0.139 0.000 1.043 37 S HN 0.310 nan 8.310 nan 0.000 0.530 38 V N 1.875 121.646 119.914 -0.237 0.000 2.407 38 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 38 V C 2.955 178.978 176.094 -0.118 0.000 1.055 38 V CA 1.913 63.908 62.300 -0.508 0.000 1.049 38 V CB -1.436 29.855 31.823 -0.886 0.000 0.662 38 V HN 0.980 nan 8.190 nan 0.000 0.455 39 Q N 0.540 120.300 119.800 -0.067 0.000 2.119 39 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 39 Q C 2.224 178.260 176.000 0.059 0.000 0.972 39 Q CA 2.015 57.814 55.803 -0.007 0.000 0.847 39 Q CB -0.952 27.778 28.738 -0.013 0.000 0.903 39 Q HN 0.493 nan 8.270 nan 0.000 0.433 40 V N 2.095 122.058 119.914 0.081 0.000 2.379 40 V HA -0.157 3.962 4.120 -0.000 0.000 0.245 40 V C 2.707 178.881 176.094 0.133 0.000 1.044 40 V CA 1.548 63.910 62.300 0.103 0.000 1.036 40 V CB -1.040 30.848 31.823 0.109 0.000 0.664 40 V HN 0.495 nan 8.190 nan 0.000 0.453 41 A N 0.277 123.198 122.820 0.169 0.000 1.908 41 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 41 A C 2.419 180.105 177.584 0.170 0.000 1.181 41 A CA 2.350 54.492 52.037 0.174 0.000 0.627 41 A CB -0.815 18.325 19.000 0.232 0.000 0.818 41 A HN 0.577 nan 8.150 nan 0.000 0.445 42 A N -0.381 122.618 122.820 0.297 0.000 1.930 42 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 42 A C 1.829 179.536 177.584 0.204 0.000 1.175 42 A CA 2.100 54.343 52.037 0.344 0.000 0.627 42 A CB -0.691 18.478 19.000 0.282 0.000 0.815 42 A HN 0.564 nan 8.150 nan 0.000 0.443 43 D N -0.071 120.415 120.400 0.143 0.000 2.117 43 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 43 D C 1.684 178.046 176.300 0.103 0.000 0.987 43 D CA 1.548 55.614 54.000 0.109 0.000 0.829 43 D CB -0.145 40.704 40.800 0.081 0.000 0.961 43 D HN 0.349 nan 8.370 nan 0.000 0.460 44 N N 0.029 118.789 118.700 0.099 0.000 2.149 44 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 44 N C 1.627 177.192 175.510 0.092 0.000 1.019 44 N CA 1.302 54.402 53.050 0.084 0.000 0.857 44 N CB -0.525 38.011 38.487 0.083 0.000 0.997 44 N HN 0.300 nan 8.380 nan 0.000 0.426 45 A N 0.818 123.712 122.820 0.122 0.000 1.930 45 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 45 A C 2.366 180.101 177.584 0.252 0.000 1.175 45 A CA 1.671 53.840 52.037 0.221 0.000 0.627 45 A CB -0.733 18.389 19.000 0.203 0.000 0.815 45 A HN 0.299 nan 8.150 nan 0.000 0.443 46 A N 0.632 123.571 122.820 0.200 0.000 1.908 46 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 46 A C 1.890 179.520 177.584 0.076 0.000 1.181 46 A CA 1.928 54.052 52.037 0.145 0.000 0.627 46 A CB -0.622 18.455 19.000 0.128 0.000 0.818 46 A HN 0.551 nan 8.150 nan 0.000 0.445 47 N N 0.412 119.151 118.700 0.065 0.000 2.216 47 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 47 N C 1.842 177.360 175.510 0.014 0.000 1.017 47 N CA 1.480 54.548 53.050 0.030 0.000 0.861 47 N CB -0.656 37.845 38.487 0.023 0.000 0.986 47 N HN 0.466 nan 8.380 nan 0.000 0.428 48 A N 1.423 124.259 122.820 0.027 0.000 1.902 48 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 48 A C 2.350 179.897 177.584 -0.061 0.000 1.181 48 A CA 0.912 52.952 52.037 0.005 0.000 0.623 48 A CB -0.790 18.238 19.000 0.047 0.000 0.818 48 A HN 0.201 nan 8.150 nan 0.000 0.443 49 L N -0.806 120.342 121.223 -0.126 0.000 2.012 49 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 49 L C 3.141 179.961 176.870 -0.083 0.000 1.073 49 L CA 1.218 55.916 54.840 -0.236 0.000 0.748 49 L CB -0.598 41.290 42.059 -0.284 0.000 0.891 49 L HN 0.461 nan 8.230 nan 0.000 0.431 50 A N 0.164 122.976 122.820 -0.013 0.000 1.908 50 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 50 A C 2.182 179.815 177.584 0.081 0.000 1.181 50 A CA 1.684 53.751 52.037 0.050 0.000 0.627 50 A CB -0.656 18.372 19.000 0.048 0.000 0.818 50 A HN 0.379 nan 8.150 nan 0.000 0.445 51 I N -0.482 120.100 120.570 0.020 0.000 2.202 51 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 51 I C 2.934 179.077 176.117 0.045 0.000 1.091 51 I CA 1.036 62.342 61.300 0.010 0.000 1.368 51 I CB -0.307 37.676 38.000 -0.028 0.000 1.058 51 I HN 0.336 nan 8.210 nan 0.000 0.410 52 A N 0.442 123.261 122.820 -0.001 0.000 1.969 52 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 52 A C 2.052 179.638 177.584 0.003 0.000 1.169 52 A CA 1.265 53.292 52.037 -0.018 0.000 0.635 52 A CB -0.520 18.430 19.000 -0.084 0.000 0.810 52 A HN 0.441 nan 8.150 nan 0.000 0.445 53 L N -1.380 119.852 121.223 0.015 0.000 2.769 53 L HA 0.276 4.616 4.340 -0.000 0.000 0.240 53 L C 0.197 177.121 176.870 0.089 0.000 1.163 53 L CA -0.632 54.221 54.840 0.022 0.000 0.962 53 L CB -0.016 42.033 42.059 -0.016 0.000 1.258 53 L HN 0.370 nan 8.230 nan 0.000 0.513 54 F N 2.844 122.793 119.950 -0.003 0.000 2.546 54 F HA -0.039 4.488 4.527 -0.000 0.000 0.388 54 F C 1.221 177.039 175.800 0.030 0.000 1.051 54 F CA 0.047 58.061 58.000 0.024 0.000 1.130 54 F CB -0.298 38.725 39.000 0.037 0.000 1.044 54 F HN 0.235 nan 8.300 nan 0.000 0.553 55 E N 2.063 121.958 120.200 -0.507 0.000 2.586 55 E HA -0.295 4.055 4.350 -0.000 0.000 0.259 55 E C -0.341 176.153 176.600 -0.176 0.000 1.107 55 E CA 0.295 56.436 56.400 -0.432 0.000 0.754 55 E CB -0.919 28.380 29.700 -0.668 0.000 1.335 55 E HN 0.608 nan 8.360 nan 0.000 0.411 56 Q N -0.332 119.415 119.800 -0.089 0.000 2.297 56 Q HA 0.445 4.785 4.340 -0.000 0.000 0.269 56 Q C 0.068 176.056 176.000 -0.021 0.000 1.051 56 Q CA -0.599 55.184 55.803 -0.034 0.000 0.869 56 Q CB 1.673 30.407 28.738 -0.006 0.000 1.346 56 Q HN -0.001 nan 8.270 nan 0.000 0.457 57 S N 0.813 116.509 115.700 -0.007 0.000 2.562 57 S HA 0.209 4.679 4.470 -0.000 0.000 0.281 57 S C 0.219 174.836 174.600 0.029 0.000 1.333 57 S CA -0.329 57.876 58.200 0.009 0.000 1.052 57 S CB 0.119 63.325 63.200 0.010 0.000 0.884 57 S HN 0.272 nan 8.310 nan 0.000 0.506 58 L N 5.191 126.448 121.223 0.057 0.000 2.281 58 L HA 0.341 4.681 4.340 -0.000 0.000 0.285 58 L C -1.653 175.301 176.870 0.140 0.000 1.074 58 L CA -1.766 53.147 54.840 0.121 0.000 0.817 58 L CB 0.149 42.297 42.059 0.148 0.000 1.168 58 L HN 0.427 nan 8.230 nan 0.000 0.434 59 P HA 0.253 nan 4.420 nan 0.000 0.272 59 P C -2.591 174.865 177.300 0.259 0.000 1.230 59 P CA -1.252 61.938 63.100 0.150 0.000 0.788 59 P CB -0.296 31.450 31.700 0.077 0.000 0.949 60 P HA 0.167 nan 4.420 nan 0.000 0.269 60 P C -0.582 176.892 177.300 0.290 0.000 1.209 60 P CA -0.024 63.185 63.100 0.182 0.000 0.776 60 P CB 0.215 31.986 31.700 0.119 0.000 0.876 61 A N 2.536 125.488 122.820 0.219 0.000 2.328 61 A HA 0.429 4.749 4.320 -0.000 0.000 0.284 61 A C 0.452 178.175 177.584 0.233 0.000 1.160 61 A CA -0.129 52.070 52.037 0.270 0.000 0.818 61 A CB -0.102 18.939 19.000 0.068 0.000 1.087 61 A HN 0.483 nan 8.150 nan 0.000 0.504 62 S N 0.814 116.689 115.700 0.292 0.000 2.603 62 S HA 0.186 4.656 4.470 -0.000 0.000 0.268 62 S C -0.003 174.661 174.600 0.107 0.000 1.317 62 S CA -0.271 58.057 58.200 0.212 0.000 1.012 62 S CB 0.620 64.041 63.200 0.367 0.000 0.926 62 S HN 0.764 nan 8.310 nan 0.000 0.539 63 D N 1.928 122.349 120.400 0.035 0.000 2.380 63 D HA 0.226 4.866 4.640 -0.000 0.000 0.230 63 D C -1.450 174.652 176.300 -0.331 0.000 1.154 63 D CA -2.197 51.813 54.000 0.016 0.000 0.859 63 D CB 1.116 42.037 40.800 0.202 0.000 1.045 63 D HN 0.125 nan 8.370 nan 0.000 0.495 64 P HA -0.138 nan 4.420 nan 0.000 0.233 64 P C 1.221 178.066 177.300 -0.758 0.000 1.167 64 P CA 0.575 62.849 63.100 -1.377 0.000 0.770 64 P CB 0.142 31.237 31.700 -1.008 0.000 0.837 65 Q N -0.330 119.240 119.800 -0.383 0.000 2.197 65 Q HA -0.210 4.129 4.340 -0.000 0.000 0.207 65 Q C 1.232 177.044 176.000 -0.314 0.000 0.984 65 Q CA 1.631 57.255 55.803 -0.299 0.000 0.869 65 Q CB -1.334 27.198 28.738 -0.343 0.000 0.906 65 Q HN 0.217 nan 8.270 nan 0.000 0.426 66 Y N -0.691 119.443 120.300 -0.277 0.000 2.583 66 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 66 Y C 0.367 176.301 175.900 0.056 0.000 1.157 66 Y CA -0.249 57.782 58.100 -0.115 0.000 1.315 66 Y CB 0.213 38.614 38.460 -0.099 0.000 1.021 66 Y HN 0.182 nan 8.280 nan 0.000 0.536 67 W N 0.869 122.247 121.300 0.129 0.000 2.313 67 W HA 0.448 5.108 4.660 -0.000 0.000 0.328 67 W C 0.279 176.824 176.519 0.044 0.000 1.197 67 W CA -1.574 55.815 57.345 0.074 0.000 1.235 67 W CB 0.406 29.891 29.460 0.042 0.000 1.158 67 W HN -0.211 nan 8.180 nan 0.000 0.578 68 R N 2.581 123.242 120.500 0.269 0.000 2.198 68 R HA 0.466 4.806 4.340 -0.000 0.000 0.339 68 R C -0.835 175.541 176.300 0.126 0.000 1.020 68 R CA -0.102 56.091 56.100 0.154 0.000 0.864 68 R CB -0.103 30.260 30.300 0.105 0.000 1.105 68 R HN 0.491 nan 8.270 nan 0.000 0.463 69 L N 3.380 124.674 121.223 0.120 0.000 2.360 69 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 69 L C 0.601 177.508 176.870 0.061 0.000 1.057 69 L CA -1.185 53.711 54.840 0.093 0.000 0.803 69 L CB 1.600 43.732 42.059 0.122 0.000 1.207 69 L HN 0.756 nan 8.230 nan 0.000 0.445 70 A N 0.966 123.810 122.820 0.039 0.000 2.386 70 A HA 0.198 4.518 4.320 -0.000 0.000 0.246 70 A C 1.254 178.866 177.584 0.046 0.000 1.089 70 A CA 0.273 52.326 52.037 0.027 0.000 0.790 70 A CB 0.355 19.357 19.000 0.002 0.000 1.042 70 A HN 0.910 nan 8.150 nan 0.000 0.497 71 S N -0.319 115.402 115.700 0.034 0.000 2.440 71 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 71 S C 1.245 175.880 174.600 0.058 0.000 1.010 71 S CA 1.780 60.006 58.200 0.043 0.000 0.972 71 S CB -0.924 62.290 63.200 0.024 0.000 0.774 71 S HN 1.243 nan 8.310 nan 0.000 0.501 72 T N -1.375 113.202 114.554 0.039 0.000 3.122 72 T HA 0.346 4.696 4.350 -0.000 0.000 0.250 72 T C 0.131 174.903 174.700 0.119 0.000 1.067 72 T CA -0.432 61.687 62.100 0.032 0.000 0.966 72 T CB -0.153 68.676 68.868 -0.065 0.000 1.002 72 T HN 0.482 nan 8.240 nan 0.000 0.542 73 E N 0.886 121.178 120.200 0.154 0.000 2.244 73 E HA 0.653 5.003 4.350 -0.000 0.000 0.266 73 E C -1.117 175.663 176.600 0.301 0.000 0.914 73 E CA -1.216 55.291 56.400 0.178 0.000 0.794 73 E CB 1.782 31.523 29.700 0.067 0.000 1.210 73 E HN 0.479 nan 8.360 nan 0.000 0.414 74 F N -1.370 118.686 119.950 0.177 0.000 2.662 74 F HA 0.687 5.214 4.527 -0.000 0.000 0.312 74 F C -1.702 174.156 175.800 0.098 0.000 1.113 74 F CA -1.114 56.948 58.000 0.103 0.000 0.951 74 F CB 0.709 39.738 39.000 0.049 0.000 1.344 74 F HN 0.158 nan 8.300 nan 0.000 0.462 75 V N 2.678 122.684 119.914 0.155 0.000 2.555 75 V HA 0.798 4.918 4.120 -0.000 0.000 0.302 75 V C -0.393 175.706 176.094 0.009 0.000 1.038 75 V CA -0.417 61.868 62.300 -0.026 0.000 0.887 75 V CB 1.551 33.308 31.823 -0.111 0.000 0.991 75 V HN 0.998 nan 8.190 nan 0.000 0.434 76 V N -0.154 119.709 119.914 -0.084 0.000 3.160 76 V HA 0.670 4.789 4.120 -0.000 0.000 0.310 76 V C -1.262 174.791 176.094 -0.068 0.000 1.181 76 V CA -1.046 61.251 62.300 -0.005 0.000 1.047 76 V CB 2.542 34.414 31.823 0.081 0.000 1.068 76 V HN 0.810 nan 8.190 nan 0.000 0.441 77 W N 1.575 122.956 121.300 0.136 0.000 2.361 77 W HA 0.611 5.271 4.660 -0.000 0.000 0.309 77 W C -0.942 175.695 176.519 0.196 0.000 1.122 77 W CA -0.537 56.911 57.345 0.172 0.000 1.208 77 W CB 1.701 31.224 29.460 0.105 0.000 1.246 77 W HN 0.409 nan 8.180 nan 0.000 0.490 78 I N 3.370 124.216 120.570 0.461 0.000 2.377 78 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 78 I C 0.760 177.084 176.117 0.345 0.000 0.987 78 I CA -0.438 61.107 61.300 0.409 0.000 1.185 78 I CB 1.287 39.611 38.000 0.540 0.000 1.341 78 I HN 0.189 nan 8.210 nan 0.000 0.455 82 D N 0.600 121.022 120.400 0.037 0.000 2.249 82 D HA 0.499 5.138 4.640 -0.000 0.000 0.246 82 D C -0.481 175.827 176.300 0.014 0.000 1.114 82 D CA 0.217 54.240 54.000 0.040 0.000 0.854 82 D CB 1.383 42.204 40.800 0.034 0.000 1.132 82 D HN 0.380 nan 8.370 nan 0.000 0.461 83 V N 5.297 125.231 119.914 0.033 0.000 2.406 83 V HA 0.309 4.429 4.120 -0.000 0.000 0.272 83 V C 0.158 176.187 176.094 -0.107 0.000 1.043 83 V CA -0.371 61.890 62.300 -0.065 0.000 0.915 83 V CB 0.971 32.798 31.823 0.006 0.000 0.988 83 V HN 0.537 nan 8.190 nan 0.000 0.466 84 Q N 3.617 123.276 119.800 -0.235 0.000 2.451 84 Q HA 0.594 4.934 4.340 -0.000 0.000 0.281 84 Q C -1.487 174.271 176.000 -0.404 0.000 1.099 84 Q CA -0.579 55.120 55.803 -0.174 0.000 0.806 84 Q CB 3.018 31.751 28.738 -0.009 0.000 1.419 84 Q HN 0.574 nan 8.270 nan 0.000 0.427 85 F N -0.115 119.857 119.950 0.037 0.000 2.444 85 F HA 0.695 5.222 4.527 -0.000 0.000 0.342 85 F C 0.740 176.552 175.800 0.021 0.000 1.121 85 F CA -0.464 57.551 58.000 0.025 0.000 0.997 85 F CB 2.142 41.163 39.000 0.034 0.000 1.130 85 F HN 0.569 nan 8.300 nan 0.000 0.454 86 G N 2.040 110.925 108.800 0.141 0.000 2.714 86 G HA2 0.714 4.674 3.960 -0.000 0.000 0.292 86 G HA3 0.714 4.674 3.960 -0.000 0.000 0.292 86 G C -2.744 172.207 174.900 0.086 0.000 1.308 86 G CA -1.561 43.595 45.100 0.093 0.000 0.964 86 G HN 0.398 nan 8.290 nan 0.000 0.484 87 P HA 0.279 nan 4.420 nan 0.000 0.265 87 P C 0.574 177.899 177.300 0.042 0.000 1.193 87 P CA -0.002 63.128 63.100 0.049 0.000 0.765 87 P CB 0.915 32.636 31.700 0.035 0.000 0.823 88 G N 0.000 108.824 108.800 0.041 0.000 5.446 88 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 88 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 88 G CA 0.000 45.120 45.100 0.033 0.000 0.502 88 G HN 0.000 nan 8.290 nan 0.000 0.925