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 43ca_1_G DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPSS LAMSVGQKVT MScKSSSNQK NYLAWYQQKP GQSPKLLVYF DATA SEQUENCE ASTRESGVPD RFIGSGSGTD FTLTISSVQA EDQADYFcQQ HYRAPRTFGG DATA SEQUENCE GTKLEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 2 V N 0.606 120.526 119.914 0.011 0.000 2.585 2 V HA 0.166 4.287 4.120 0.000 0.000 0.296 2 V C 0.548 176.646 176.094 0.007 0.000 1.035 2 V CA -0.427 61.884 62.300 0.018 0.000 1.084 2 V CB 1.115 32.958 31.823 0.034 0.000 0.953 2 V HN 0.424 nan 8.190 nan 0.000 0.483 3 V N 7.041 126.964 119.914 0.015 0.000 2.348 3 V HA 0.308 4.428 4.120 0.000 0.000 0.270 3 V C 0.286 176.391 176.094 0.017 0.000 1.037 3 V CA -0.514 61.797 62.300 0.018 0.000 0.872 3 V CB 1.102 32.941 31.823 0.026 0.000 1.002 3 V HN 0.711 nan 8.190 nan 0.000 0.464 4 M N 4.000 123.607 119.600 0.011 0.000 2.144 4 M HA 0.364 4.845 4.480 0.000 0.000 0.356 4 M C 0.105 176.430 176.300 0.041 0.000 1.217 4 M CA 0.076 55.379 55.300 0.005 0.000 1.087 4 M CB 0.791 33.372 32.600 -0.031 0.000 1.609 4 M HN 0.480 nan 8.290 nan 0.000 0.467 5 T N 4.365 118.948 114.554 0.049 0.000 2.864 5 T HA 0.412 4.763 4.350 0.000 0.000 0.310 5 T C 0.136 174.891 174.700 0.091 0.000 1.040 5 T CA -0.617 61.525 62.100 0.070 0.000 0.977 5 T CB 1.055 69.963 68.868 0.066 0.000 0.976 5 T HN 0.496 nan 8.240 nan 0.000 0.459 6 Q N 1.689 121.554 119.800 0.108 0.000 2.221 6 Q HA 0.708 5.048 4.340 0.000 0.000 0.242 6 Q C -0.452 175.624 176.000 0.127 0.000 0.940 6 Q CA -0.703 55.186 55.803 0.143 0.000 0.896 6 Q CB 1.405 30.245 28.738 0.169 0.000 1.226 6 Q HN 0.536 nan 8.270 nan 0.000 0.463 7 T N 1.687 116.326 114.554 0.142 0.000 3.159 7 T HA 0.370 4.720 4.350 0.000 0.000 0.343 7 T C -2.692 172.069 174.700 0.103 0.000 1.364 7 T CA -0.943 61.219 62.100 0.104 0.000 1.102 7 T CB 1.872 70.793 68.868 0.088 0.000 1.263 7 T HN 0.437 nan 8.240 nan 0.000 0.477 8 P HA 0.386 nan 4.420 nan 0.000 0.280 8 P C 0.592 177.928 177.300 0.059 0.000 1.272 8 P CA -0.471 62.664 63.100 0.058 0.000 0.819 8 P CB 0.984 32.709 31.700 0.042 0.000 1.122 9 S N -0.044 115.686 115.700 0.049 0.000 2.374 9 S HA -0.080 4.390 4.470 0.000 0.000 0.227 9 S C 1.148 175.769 174.600 0.034 0.000 1.037 9 S CA 1.713 59.939 58.200 0.043 0.000 1.024 9 S CB -0.531 62.691 63.200 0.038 0.000 0.861 9 S HN 0.851 nan 8.310 nan 0.000 0.456 10 S N -0.467 115.254 115.700 0.034 0.000 2.636 10 S HA 0.709 5.180 4.470 0.000 0.000 0.268 10 S C -1.766 172.853 174.600 0.031 0.000 1.159 10 S CA -1.172 57.048 58.200 0.033 0.000 0.815 10 S CB 1.556 64.772 63.200 0.026 0.000 1.130 10 S HN 0.579 nan 8.310 nan 0.000 0.471 11 L N -2.790 118.452 121.223 0.032 0.000 2.866 11 L HA 1.000 5.340 4.340 0.000 0.000 0.262 11 L C -1.051 175.833 176.870 0.024 0.000 0.986 11 L CA -0.904 53.950 54.840 0.024 0.000 0.925 11 L CB 1.053 43.122 42.059 0.018 0.000 1.484 11 L HN 1.370 nan 8.230 nan 0.000 0.414 12 A N 2.749 125.579 122.820 0.016 0.000 2.287 12 A HA 0.957 5.277 4.320 0.000 0.000 0.317 12 A C -0.643 176.945 177.584 0.007 0.000 1.220 12 A CA -0.431 51.615 52.037 0.015 0.000 0.835 12 A CB 0.885 19.893 19.000 0.013 0.000 1.180 12 A HN 0.652 nan 8.150 nan 0.000 0.500 13 M N 1.194 120.797 119.600 0.006 0.000 2.572 13 M HA 0.514 4.994 4.480 0.000 0.000 0.299 13 M C -0.090 176.208 176.300 -0.004 0.000 1.205 13 M CA -0.450 54.847 55.300 -0.005 0.000 0.876 13 M CB 1.770 34.361 32.600 -0.016 0.000 1.728 13 M HN 0.587 nan 8.290 nan 0.000 0.458 14 S N 0.285 115.979 115.700 -0.010 0.000 2.722 14 S HA 0.710 5.180 4.470 0.000 0.000 0.292 14 S C 0.113 174.703 174.600 -0.018 0.000 1.135 14 S CA -0.838 57.356 58.200 -0.009 0.000 1.003 14 S CB 1.669 64.864 63.200 -0.009 0.000 1.067 14 S HN 0.472 nan 8.310 nan 0.000 0.546 15 V N 1.380 121.285 119.914 -0.016 0.000 3.332 15 V HA 0.296 4.417 4.120 0.000 0.000 0.305 15 V C 1.788 177.861 176.094 -0.035 0.000 1.114 15 V CA 1.601 63.886 62.300 -0.025 0.000 1.194 15 V CB -0.109 31.703 31.823 -0.018 0.000 1.027 15 V HN 1.284 nan 8.190 nan 0.000 0.492 16 G N 1.451 110.223 108.800 -0.046 0.000 2.480 16 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 16 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 16 G C 0.369 175.233 174.900 -0.060 0.000 1.073 16 G CA 0.724 45.793 45.100 -0.051 0.000 0.643 16 G HN 0.731 nan 8.290 nan 0.000 0.525 17 Q N 0.451 120.217 119.800 -0.055 0.000 2.722 17 Q HA 0.432 4.772 4.340 0.000 0.000 0.214 17 Q C 0.529 176.481 176.000 -0.080 0.000 1.109 17 Q CA 0.403 56.172 55.803 -0.058 0.000 1.066 17 Q CB 0.412 29.122 28.738 -0.046 0.000 1.290 17 Q HN 0.466 nan 8.270 nan 0.000 0.620 18 K N 0.354 120.708 120.400 -0.076 0.000 2.206 18 K HA 0.420 4.740 4.320 0.000 0.000 0.264 18 K C -1.558 174.988 176.600 -0.090 0.000 0.967 18 K CA -0.413 55.818 56.287 -0.092 0.000 0.844 18 K CB 1.218 33.671 32.500 -0.078 0.000 1.099 18 K HN 0.359 nan 8.250 nan 0.000 0.441 19 V N 2.926 122.769 119.914 -0.117 0.000 2.555 19 V HA 0.389 4.509 4.120 0.000 0.000 0.302 19 V C -0.624 175.394 176.094 -0.126 0.000 1.038 19 V CA -0.632 61.600 62.300 -0.113 0.000 0.887 19 V CB 1.935 33.678 31.823 -0.134 0.000 0.991 19 V HN 0.904 nan 8.190 nan 0.000 0.434 20 T N 6.356 120.852 114.554 -0.097 0.000 3.008 20 T HA 0.515 4.865 4.350 0.000 0.000 0.328 20 T C -0.438 174.225 174.700 -0.061 0.000 1.020 20 T CA -0.414 61.633 62.100 -0.090 0.000 1.043 20 T CB 0.649 69.482 68.868 -0.058 0.000 1.010 20 T HN 0.688 nan 8.240 nan 0.000 0.466 21 M N 1.383 120.929 119.600 -0.090 0.000 2.528 21 M HA 0.845 5.325 4.480 0.000 0.000 0.321 21 M C -0.169 176.189 176.300 0.096 0.000 1.153 21 M CA -0.859 54.439 55.300 -0.004 0.000 0.951 21 M CB 2.027 34.618 32.600 -0.014 0.000 1.705 21 M HN 0.428 nan 8.290 nan 0.000 0.451 22 S N 1.391 117.220 115.700 0.214 0.000 2.607 22 S HA 0.770 5.240 4.470 0.000 0.000 0.303 22 S C -0.984 173.868 174.600 0.421 0.000 1.086 22 S CA -0.738 57.660 58.200 0.331 0.000 0.995 22 S CB 2.007 65.326 63.200 0.198 0.000 1.084 22 S HN 1.005 nan 8.310 nan 0.000 0.507 23 c N 2.863 121.718 118.600 0.424 0.000 2.432 23 c HA 0.651 5.221 4.570 0.000 0.000 0.334 23 c C -0.693 173.522 174.090 0.208 0.000 1.155 23 c CA -0.483 55.965 56.329 0.199 0.000 1.335 23 c CB -0.226 42.181 42.510 -0.171 0.000 1.964 23 c HN 1.009 nan 8.230 nan 0.000 0.444 24 K N 3.147 123.638 120.400 0.152 0.000 2.166 24 K HA 0.683 5.003 4.320 0.000 0.000 0.245 24 K C -0.398 176.268 176.600 0.110 0.000 0.967 24 K CA -0.292 56.090 56.287 0.158 0.000 0.863 24 K CB 2.041 34.611 32.500 0.115 0.000 1.107 24 K HN 0.618 nan 8.250 nan 0.000 0.436 25 S N -0.348 115.426 115.700 0.124 0.000 2.600 25 S HA 0.169 4.639 4.470 0.000 0.000 0.300 25 S C 0.738 175.375 174.600 0.061 0.000 1.087 25 S CA -0.674 57.571 58.200 0.074 0.000 0.965 25 S CB 1.301 64.547 63.200 0.076 0.000 1.089 25 S HN 0.644 nan 8.310 nan 0.000 0.496 26 S N 1.682 117.408 115.700 0.043 0.000 2.562 26 S HA 0.196 4.666 4.470 0.000 0.000 0.221 26 S C 0.956 175.579 174.600 0.039 0.000 0.975 26 S CA 0.787 59.011 58.200 0.039 0.000 0.918 26 S CB 0.055 63.275 63.200 0.033 0.000 0.772 26 S HN 1.076 nan 8.310 nan 0.000 0.531 27 S N 1.437 117.179 115.700 0.069 0.000 1.291 27 S HA -0.171 4.299 4.470 0.000 0.000 0.252 27 S C 0.590 175.223 174.600 0.055 0.000 0.669 27 S CA 0.847 59.080 58.200 0.056 0.000 1.038 27 S CB -1.760 61.475 63.200 0.058 0.000 1.076 27 S HN 0.803 nan 8.310 nan 0.000 0.489 28 N N 0.554 119.299 118.700 0.075 0.000 2.082 28 N HA 0.230 4.970 4.740 0.000 0.000 0.228 28 N C 0.049 175.583 175.510 0.041 0.000 1.341 28 N CA 0.779 53.861 53.050 0.053 0.000 0.873 28 N CB -0.051 38.477 38.487 0.070 0.000 1.137 28 N HN 0.292 nan 8.380 nan 0.000 0.505 29 Q N -0.139 119.703 119.800 0.069 0.000 2.480 29 Q HA -0.194 4.146 4.340 0.000 0.000 0.265 29 Q C -0.938 175.103 176.000 0.068 0.000 1.072 29 Q CA 1.070 56.910 55.803 0.062 0.000 1.018 29 Q CB -1.792 26.961 28.738 0.026 0.000 1.433 29 Q HN 0.651 nan 8.270 nan 0.000 0.513 30 K N 0.907 121.380 120.400 0.122 0.000 2.130 30 K HA 0.343 4.663 4.320 0.000 0.000 0.268 30 K C 0.208 176.997 176.600 0.315 0.000 0.983 30 K CA -0.658 55.693 56.287 0.106 0.000 0.893 30 K CB 0.853 33.279 32.500 -0.124 0.000 1.066 30 K HN 0.011 nan 8.250 nan 0.000 0.450 31 N N 2.533 121.398 118.700 0.275 0.000 2.414 31 N HA 0.084 4.824 4.740 0.000 0.000 0.256 31 N C -1.013 174.665 175.510 0.279 0.000 1.029 31 N CA -0.155 53.101 53.050 0.344 0.000 0.948 31 N CB 0.539 39.295 38.487 0.448 0.000 1.102 31 N HN 0.373 nan 8.380 nan 0.000 0.496 32 Y N 2.685 123.084 120.300 0.165 0.000 2.573 32 Y HA 0.252 4.802 4.550 0.000 0.000 0.346 32 Y C 0.186 176.039 175.900 -0.079 0.000 1.198 32 Y CA -0.174 57.997 58.100 0.118 0.000 1.627 32 Y CB -0.044 38.560 38.460 0.239 0.000 1.457 32 Y HN 0.362 nan 8.280 nan 0.000 0.483 33 L N 2.067 123.184 121.223 -0.177 0.000 2.562 33 L HA 0.838 5.178 4.340 0.000 0.000 0.266 33 L C -1.200 175.489 176.870 -0.301 0.000 0.949 33 L CA -0.414 54.222 54.840 -0.340 0.000 0.879 33 L CB 1.261 42.846 42.059 -0.791 0.000 1.278 33 L HN 0.363 nan 8.230 nan 0.000 0.404 34 A N 3.559 126.218 122.820 -0.268 0.000 2.337 34 A HA 0.846 5.166 4.320 0.000 0.000 0.331 34 A C -1.950 175.377 177.584 -0.429 0.000 1.137 34 A CA -0.410 51.440 52.037 -0.311 0.000 0.807 34 A CB 0.833 19.618 19.000 -0.359 0.000 1.250 34 A HN 0.720 nan 8.150 nan 0.000 0.468 35 W N 0.035 121.146 121.300 -0.315 0.000 2.632 35 W HA 0.653 5.313 4.660 0.000 0.000 0.328 35 W C -1.223 175.128 176.519 -0.281 0.000 1.044 35 W CA 0.080 57.342 57.345 -0.139 0.000 1.225 35 W CB 1.579 31.027 29.460 -0.020 0.000 1.396 35 W HN 0.610 nan 8.180 nan 0.000 0.499 36 Y N 0.991 121.566 120.300 0.459 0.000 2.499 36 Y HA 0.362 4.912 4.550 0.000 0.000 0.347 36 Y C -0.099 175.968 175.900 0.280 0.000 0.987 36 Y CA -1.408 56.884 58.100 0.320 0.000 1.044 36 Y CB 2.032 40.669 38.460 0.295 0.000 1.245 36 Y HN 0.288 nan 8.280 nan 0.000 0.461 37 Q N 2.661 122.616 119.800 0.258 0.000 2.307 37 Q HA 0.349 4.689 4.340 0.000 0.000 0.262 37 Q C -1.421 174.561 176.000 -0.031 0.000 0.961 37 Q CA -0.805 54.949 55.803 -0.081 0.000 0.882 37 Q CB 1.532 30.240 28.738 -0.049 0.000 1.264 37 Q HN 0.801 nan 8.270 nan 0.000 0.446 38 Q N 3.919 123.648 119.800 -0.119 0.000 2.363 38 Q HA 0.314 4.654 4.340 0.000 0.000 0.265 38 Q C -1.384 174.579 176.000 -0.063 0.000 1.032 38 Q CA -0.485 55.316 55.803 -0.003 0.000 0.746 38 Q CB 1.211 30.043 28.738 0.158 0.000 1.237 38 Q HN 0.466 nan 8.270 nan 0.000 0.475 39 K N 4.901 125.279 120.400 -0.037 0.000 2.201 39 K HA 0.354 4.674 4.320 0.000 0.000 0.278 39 K C -2.305 174.290 176.600 -0.008 0.000 1.027 39 K CA -1.858 54.414 56.287 -0.025 0.000 0.909 39 K CB 1.054 33.552 32.500 -0.005 0.000 1.062 39 K HN 0.495 nan 8.250 nan 0.000 0.465 40 P HA -0.163 nan 4.420 nan 0.000 0.260 40 P C 0.586 177.885 177.300 -0.001 0.000 1.172 40 P CA 1.030 64.130 63.100 0.000 0.000 0.760 40 P CB 0.613 32.315 31.700 0.003 0.000 0.773 41 G N 2.493 111.290 108.800 -0.005 0.000 2.376 41 G HA2 -0.159 3.802 3.960 0.000 0.000 0.208 41 G HA3 -0.159 3.802 3.960 0.000 0.000 0.208 41 G C 0.029 174.922 174.900 -0.012 0.000 1.032 41 G CA 0.190 45.286 45.100 -0.007 0.000 0.641 41 G HN 0.796 nan 8.290 nan 0.000 0.503 42 Q N 0.963 120.756 119.800 -0.011 0.000 2.418 42 Q HA 0.730 5.070 4.340 0.000 0.000 0.276 42 Q C 0.321 176.307 176.000 -0.024 0.000 1.081 42 Q CA -0.060 55.734 55.803 -0.014 0.000 0.864 42 Q CB 1.593 30.328 28.738 -0.005 0.000 1.384 42 Q HN 0.838 nan 8.270 nan 0.000 0.467 43 S N -0.016 115.665 115.700 -0.031 0.000 2.579 43 S HA 0.336 4.806 4.470 0.000 0.000 0.275 43 S C -2.284 172.296 174.600 -0.033 0.000 1.345 43 S CA -0.866 57.303 58.200 -0.052 0.000 1.031 43 S CB -0.086 63.082 63.200 -0.054 0.000 0.892 43 S HN 0.459 nan 8.310 nan 0.000 0.529 44 P HA 0.270 nan 4.420 nan 0.000 0.269 44 P C -0.710 176.634 177.300 0.073 0.000 1.209 44 P CA -0.196 62.905 63.100 0.002 0.000 0.776 44 P CB 0.377 32.004 31.700 -0.121 0.000 0.876 45 K N 2.095 122.591 120.400 0.160 0.000 2.345 45 K HA 0.409 4.729 4.320 0.000 0.000 0.255 45 K C -1.011 175.753 176.600 0.273 0.000 0.934 45 K CA -1.016 55.373 56.287 0.170 0.000 0.801 45 K CB 0.885 33.438 32.500 0.089 0.000 1.137 45 K HN 0.243 nan 8.250 nan 0.000 0.424 46 L N 6.007 127.387 121.223 0.262 0.000 2.418 46 L HA 0.141 4.482 4.340 0.000 0.000 0.274 46 L C -0.066 176.828 176.870 0.040 0.000 1.135 46 L CA 0.589 55.499 54.840 0.118 0.000 0.870 46 L CB 0.242 42.328 42.059 0.045 0.000 1.154 46 L HN 0.835 nan 8.230 nan 0.000 0.462 47 L N 4.756 125.979 121.223 0.001 0.000 2.276 47 L HA 0.275 4.615 4.340 0.000 0.000 0.194 47 L C -0.050 176.843 176.870 0.038 0.000 1.099 47 L CA 0.131 54.953 54.840 -0.030 0.000 0.800 47 L CB -0.015 41.960 42.059 -0.140 0.000 0.994 47 L HN 0.381 nan 8.230 nan 0.000 0.475 48 V N -0.111 119.852 119.914 0.081 0.000 2.540 48 V HA 0.349 4.469 4.120 0.000 0.000 0.302 48 V C -1.175 175.003 176.094 0.140 0.000 1.035 48 V CA -0.733 61.645 62.300 0.129 0.000 0.873 48 V CB 1.412 33.347 31.823 0.187 0.000 0.992 48 V HN 0.223 nan 8.190 nan 0.000 0.428 49 Y N 1.578 121.844 120.300 -0.056 0.000 2.536 49 Y HA 0.839 5.389 4.550 0.000 0.000 0.347 49 Y C -0.408 175.455 175.900 -0.061 0.000 1.000 49 Y CA -2.675 55.301 58.100 -0.208 0.000 1.051 49 Y CB 0.989 39.227 38.460 -0.370 0.000 1.259 49 Y HN 0.397 nan 8.280 nan 0.000 0.468 50 F N 1.317 121.203 119.950 -0.106 0.000 3.043 50 F HA -0.180 4.347 4.527 0.000 0.000 0.290 50 F C 1.380 177.138 175.800 -0.070 0.000 0.844 50 F CA 1.302 59.197 58.000 -0.176 0.000 1.184 50 F CB -1.628 37.230 39.000 -0.236 0.000 1.246 50 F HN 1.321 nan 8.300 nan 0.000 0.536 51 A N -2.491 120.410 122.820 0.136 0.000 3.925 51 A HA -0.398 3.922 4.320 0.000 0.000 0.247 51 A C 1.886 179.609 177.584 0.231 0.000 0.630 51 A CA 2.464 54.659 52.037 0.264 0.000 1.174 51 A CB -1.827 17.437 19.000 0.440 0.000 1.222 51 A HN 0.869 nan 8.150 nan 0.000 0.676 52 S N -1.849 113.919 115.700 0.112 0.000 2.670 52 S HA 0.213 4.683 4.470 0.000 0.000 0.241 52 S C 0.663 175.231 174.600 -0.055 0.000 1.077 52 S CA 0.658 58.883 58.200 0.042 0.000 0.899 52 S CB 0.507 63.725 63.200 0.030 0.000 0.835 52 S HN 0.771 nan 8.310 nan 0.000 0.481 53 T N 3.971 118.414 114.554 -0.184 0.000 2.799 53 T HA 0.247 4.597 4.350 0.000 0.000 0.296 53 T C 0.122 174.624 174.700 -0.330 0.000 0.947 53 T CA 0.194 62.082 62.100 -0.353 0.000 1.141 53 T CB 0.376 68.826 68.868 -0.696 0.000 0.891 53 T HN 0.169 nan 8.240 nan 0.000 0.533 54 R N 2.154 122.587 120.500 -0.113 0.000 2.441 54 R HA 0.274 4.615 4.340 0.000 0.000 0.284 54 R C 0.479 176.857 176.300 0.130 0.000 1.070 54 R CA -0.706 55.405 56.100 0.018 0.000 1.047 54 R CB 0.712 31.039 30.300 0.046 0.000 1.016 54 R HN 0.581 nan 8.270 nan 0.000 0.477 55 E N 0.953 121.276 120.200 0.206 0.000 2.371 55 E HA 0.037 4.387 4.350 0.000 0.000 0.257 55 E C -0.771 175.911 176.600 0.137 0.000 1.134 55 E CA -0.057 56.486 56.400 0.239 0.000 0.919 55 E CB 0.787 30.579 29.700 0.154 0.000 1.025 55 E HN 0.408 nan 8.360 nan 0.000 0.438 56 S N 1.839 117.606 115.700 0.112 0.000 2.555 56 S HA 0.379 4.849 4.470 0.000 0.000 0.293 56 S C 0.941 175.583 174.600 0.069 0.000 1.248 56 S CA 0.464 58.712 58.200 0.080 0.000 1.096 56 S CB -0.040 63.197 63.200 0.061 0.000 0.881 56 S HN 0.857 nan 8.310 nan 0.000 0.498 57 G N 1.935 110.776 108.800 0.069 0.000 2.232 57 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 57 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 57 G C 0.094 175.046 174.900 0.087 0.000 0.996 57 G CA -0.269 44.873 45.100 0.070 0.000 0.626 57 G HN 0.751 nan 8.290 nan 0.000 0.509 58 V N 3.037 123.005 119.914 0.090 0.000 2.485 58 V HA 0.334 4.454 4.120 0.000 0.000 0.287 58 V C -1.184 175.012 176.094 0.169 0.000 1.022 58 V CA -0.791 61.578 62.300 0.115 0.000 1.067 58 V CB 0.675 32.538 31.823 0.068 0.000 0.967 58 V HN 0.191 nan 8.190 nan 0.000 0.479 59 P HA 0.056 nan 4.420 nan 0.000 0.266 59 P C 0.266 177.670 177.300 0.173 0.000 1.193 59 P CA -0.023 63.196 63.100 0.198 0.000 0.770 59 P CB 0.482 32.312 31.700 0.217 0.000 0.836 60 D N 1.883 122.327 120.400 0.072 0.000 2.310 60 D HA -0.134 4.506 4.640 0.000 0.000 0.212 60 D C 1.589 177.880 176.300 -0.014 0.000 0.965 60 D CA 0.887 54.909 54.000 0.038 0.000 0.879 60 D CB -0.327 40.480 40.800 0.012 0.000 0.921 60 D HN 0.523 nan 8.370 nan 0.000 0.510 61 R N -0.219 120.224 120.500 -0.095 0.000 2.357 61 R HA 0.002 4.342 4.340 0.000 0.000 0.202 61 R C -0.224 175.860 176.300 -0.360 0.000 1.047 61 R CA 0.298 56.255 56.100 -0.239 0.000 1.034 61 R CB -0.428 29.677 30.300 -0.325 0.000 0.875 61 R HN -0.042 nan 8.270 nan 0.000 0.473 62 F N 1.334 121.242 119.950 -0.070 0.000 2.426 62 F HA 0.487 5.014 4.527 0.000 0.000 0.348 62 F C -0.376 175.363 175.800 -0.102 0.000 1.124 62 F CA -1.449 56.489 58.000 -0.104 0.000 1.008 62 F CB 1.512 40.466 39.000 -0.076 0.000 1.139 62 F HN -0.148 nan 8.300 nan 0.000 0.452 63 I N 2.887 123.492 120.570 0.059 0.000 2.500 63 I HA 0.465 4.635 4.170 0.000 0.000 0.286 63 I C 0.111 176.195 176.117 -0.055 0.000 1.063 63 I CA -0.377 60.922 61.300 -0.001 0.000 1.062 63 I CB 1.951 39.938 38.000 -0.022 0.000 1.223 63 I HN 0.627 nan 8.210 nan 0.000 0.435 64 G N 3.608 112.394 108.800 -0.024 0.000 2.367 64 G HA2 0.732 4.692 3.960 0.000 0.000 0.314 64 G HA3 0.732 4.692 3.960 0.000 0.000 0.314 64 G C -0.540 174.428 174.900 0.113 0.000 1.130 64 G CA -0.203 44.909 45.100 0.020 0.000 0.864 64 G HN 0.644 nan 8.290 nan 0.000 0.486 65 S N -0.152 115.650 115.700 0.171 0.000 2.656 65 S HA 0.951 5.421 4.470 0.000 0.000 0.273 65 S C -0.157 174.528 174.600 0.141 0.000 1.168 65 S CA -0.029 58.250 58.200 0.131 0.000 0.817 65 S CB 1.697 64.923 63.200 0.043 0.000 1.146 65 S HN 2.526 nan 8.310 nan 0.000 0.475 66 G N -0.253 108.535 108.800 -0.021 0.000 2.381 66 G HA2 0.437 4.397 3.960 0.000 0.000 0.672 66 G HA3 0.437 4.397 3.960 0.000 0.000 0.672 66 G C -0.741 173.849 174.900 -0.517 0.000 1.324 66 G CA -0.097 44.821 45.100 -0.303 0.000 0.975 66 G HN 1.849 nan 8.290 nan 0.000 0.593 67 S N -1.098 114.137 115.700 -0.774 0.000 2.547 67 S HA 0.827 5.297 4.470 0.000 0.000 0.270 67 S C 0.987 175.315 174.600 -0.454 0.000 1.150 67 S CA 1.350 59.237 58.200 -0.522 0.000 0.850 67 S CB 1.027 64.118 63.200 -0.182 0.000 1.118 67 S HN 2.977 nan 8.310 nan 0.000 0.461 68 G N 2.816 111.541 108.800 -0.126 0.000 2.950 68 G HA2 -0.380 3.580 3.960 0.000 0.000 0.299 68 G HA3 -0.380 3.580 3.960 0.000 0.000 0.299 68 G C 1.128 176.105 174.900 0.127 0.000 1.310 68 G CA 1.601 46.693 45.100 -0.013 0.000 0.994 68 G HN 1.913 nan 8.290 nan 0.000 0.575 69 T N -2.049 112.527 114.554 0.036 0.000 3.056 69 T HA 0.349 4.699 4.350 0.000 0.000 0.241 69 T C 0.571 175.378 174.700 0.179 0.000 1.006 69 T CA 1.250 63.449 62.100 0.164 0.000 1.115 69 T CB 0.214 69.128 68.868 0.076 0.000 0.939 69 T HN 0.400 nan 8.240 nan 0.000 0.462 70 D N 1.658 122.007 120.400 -0.085 0.000 2.325 70 D HA 0.546 5.186 4.640 0.000 0.000 0.251 70 D C -1.125 174.979 176.300 -0.326 0.000 1.196 70 D CA -0.054 53.901 54.000 -0.075 0.000 0.866 70 D CB 0.315 41.074 40.800 -0.068 0.000 1.101 70 D HN 0.284 nan 8.370 nan 0.000 0.476 71 F N 0.530 120.549 119.950 0.114 0.000 2.593 71 F HA 0.610 5.137 4.527 0.000 0.000 0.320 71 F C 0.522 176.512 175.800 0.317 0.000 1.060 71 F CA -0.709 57.412 58.000 0.201 0.000 0.940 71 F CB 2.244 41.359 39.000 0.192 0.000 1.268 71 F HN -0.065 nan 8.300 nan 0.000 0.475 72 T N 2.642 117.510 114.554 0.523 0.000 3.032 72 T HA 0.488 4.838 4.350 0.000 0.000 0.312 72 T C -1.838 172.890 174.700 0.048 0.000 1.078 72 T CA -0.444 61.840 62.100 0.306 0.000 1.028 72 T CB 1.706 70.639 68.868 0.109 0.000 1.091 72 T HN 0.443 nan 8.240 nan 0.000 0.457 73 L N 3.259 124.198 121.223 -0.474 0.000 2.317 73 L HA 0.857 5.197 4.340 0.000 0.000 0.281 73 L C -0.516 176.077 176.870 -0.462 0.000 1.024 73 L CA 0.341 54.631 54.840 -0.918 0.000 0.810 73 L CB 1.574 42.460 42.059 -1.955 0.000 1.240 73 L HN 0.675 nan 8.230 nan 0.000 0.427 74 T N 5.695 120.070 114.554 -0.298 0.000 2.909 74 T HA 0.675 5.025 4.350 0.000 0.000 0.299 74 T C -0.789 173.815 174.700 -0.159 0.000 1.073 74 T CA -0.287 61.697 62.100 -0.194 0.000 0.999 74 T CB 1.454 70.243 68.868 -0.131 0.000 1.098 74 T HN 0.462 nan 8.240 nan 0.000 0.477 75 I N 1.762 122.209 120.570 -0.205 0.000 2.447 75 I HA 0.292 4.462 4.170 0.000 0.000 0.287 75 I C 1.393 177.365 176.117 -0.241 0.000 1.023 75 I CA -0.863 60.245 61.300 -0.319 0.000 1.083 75 I CB 2.045 39.786 38.000 -0.431 0.000 1.245 75 I HN 0.765 nan 8.210 nan 0.000 0.434 76 S N 4.228 119.793 115.700 -0.225 0.000 2.436 76 S HA -0.107 4.363 4.470 0.000 0.000 0.215 76 S C 0.898 175.406 174.600 -0.152 0.000 1.047 76 S CA 1.004 59.110 58.200 -0.157 0.000 1.086 76 S CB -0.490 62.630 63.200 -0.133 0.000 1.072 76 S HN 0.745 nan 8.310 nan 0.000 0.411 77 S N 1.855 117.457 115.700 -0.163 0.000 2.498 77 S HA 0.648 5.118 4.470 0.000 0.000 0.324 77 S C -0.311 174.189 174.600 -0.167 0.000 1.071 77 S CA -1.029 57.090 58.200 -0.134 0.000 1.113 77 S CB 1.031 64.173 63.200 -0.098 0.000 0.976 77 S HN 0.373 nan 8.310 nan 0.000 0.462 78 V N 3.860 123.684 119.914 -0.150 0.000 3.139 78 V HA 0.140 4.260 4.120 0.000 0.000 0.307 78 V C 0.643 176.681 176.094 -0.093 0.000 1.095 78 V CA 0.122 62.337 62.300 -0.141 0.000 1.160 78 V CB 0.297 32.065 31.823 -0.092 0.000 1.003 78 V HN 0.938 nan 8.190 nan 0.000 0.489 79 Q N 0.830 120.590 119.800 -0.066 0.000 3.017 79 Q HA 0.637 4.977 4.340 0.000 0.000 0.299 79 Q C 1.097 177.103 176.000 0.010 0.000 1.046 79 Q CA -0.337 55.450 55.803 -0.027 0.000 0.821 79 Q CB 1.800 30.523 28.738 -0.025 0.000 1.481 79 Q HN 0.674 nan 8.270 nan 0.000 0.494 80 A N 0.744 123.575 122.820 0.019 0.000 1.832 80 A HA -0.207 4.113 4.320 0.000 0.000 0.214 80 A C 1.532 179.148 177.584 0.054 0.000 1.200 80 A CA 2.042 54.097 52.037 0.031 0.000 0.610 80 A CB -0.886 18.129 19.000 0.025 0.000 0.842 80 A HN 0.810 nan 8.150 nan 0.000 0.444 81 E N -0.215 120.024 120.200 0.064 0.000 2.533 81 E HA -0.137 4.213 4.350 0.000 0.000 0.203 81 E C -0.155 176.532 176.600 0.146 0.000 1.101 81 E CA 0.964 57.418 56.400 0.090 0.000 0.894 81 E CB -0.290 29.461 29.700 0.086 0.000 0.843 81 E HN 0.477 nan 8.360 nan 0.000 0.552 82 D N 0.912 121.410 120.400 0.163 0.000 2.339 82 D HA -0.051 4.589 4.640 0.000 0.000 0.217 82 D C 0.233 176.710 176.300 0.295 0.000 1.050 82 D CA 0.225 54.393 54.000 0.280 0.000 0.856 82 D CB 0.087 41.014 40.800 0.213 0.000 0.922 82 D HN 0.297 nan 8.370 nan 0.000 0.518 83 Q N 0.783 120.689 119.800 0.176 0.000 2.289 83 Q HA 0.377 4.718 4.340 0.000 0.000 0.273 83 Q C -0.536 175.535 176.000 0.119 0.000 1.029 83 Q CA -0.030 55.860 55.803 0.146 0.000 0.896 83 Q CB 0.540 29.328 28.738 0.083 0.000 1.182 83 Q HN 0.141 nan 8.270 nan 0.000 0.385 84 A N 4.113 126.990 122.820 0.095 0.000 2.429 84 A HA 0.269 4.589 4.320 0.000 0.000 0.295 84 A C -1.854 175.606 177.584 -0.207 0.000 1.032 84 A CA -0.819 51.161 52.037 -0.095 0.000 0.572 84 A CB 0.569 19.431 19.000 -0.230 0.000 1.487 84 A HN 0.737 nan 8.150 nan 0.000 0.632 85 D N 0.069 120.250 120.400 -0.364 0.000 2.168 85 D HA 0.601 5.241 4.640 0.000 0.000 0.246 85 D C -1.630 174.247 176.300 -0.705 0.000 1.050 85 D CA 0.617 54.381 54.000 -0.393 0.000 0.857 85 D CB 1.161 41.824 40.800 -0.228 0.000 1.169 85 D HN 0.359 nan 8.370 nan 0.000 0.453 86 Y N 1.242 121.376 120.300 -0.277 0.000 2.331 86 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 86 Y C -0.385 175.419 175.900 -0.160 0.000 0.960 86 Y CA -0.769 57.286 58.100 -0.074 0.000 1.130 86 Y CB 1.024 39.512 38.460 0.047 0.000 1.164 86 Y HN 0.181 nan 8.280 nan 0.000 0.458 87 F N 2.064 122.289 119.950 0.459 0.000 2.556 87 F HA 0.740 5.267 4.527 0.000 0.000 0.327 87 F C -0.047 175.990 175.800 0.395 0.000 1.059 87 F CA -1.190 57.053 58.000 0.405 0.000 0.953 87 F CB 1.534 40.746 39.000 0.354 0.000 1.227 87 F HN 0.517 nan 8.300 nan 0.000 0.478 88 c N 0.860 119.636 118.600 0.292 0.000 2.712 88 c HA 0.909 5.479 4.570 0.000 0.000 0.308 88 c C -1.154 172.889 174.090 -0.078 0.000 1.201 88 c CA -0.717 55.450 56.329 -0.270 0.000 1.554 88 c CB 1.080 42.950 42.510 -1.065 0.000 2.117 88 c HN 0.959 nan 8.230 nan 0.000 0.480 89 Q N 1.467 121.138 119.800 -0.214 0.000 2.284 89 Q HA 0.591 4.931 4.340 0.000 0.000 0.269 89 Q C -1.152 174.620 176.000 -0.380 0.000 1.026 89 Q CA -0.396 55.165 55.803 -0.404 0.000 0.831 89 Q CB 1.639 29.808 28.738 -0.950 0.000 1.322 89 Q HN 0.851 nan 8.270 nan 0.000 0.419 90 Q N 1.708 121.289 119.800 -0.366 0.000 2.327 90 Q HA 0.236 4.576 4.340 0.000 0.000 0.254 90 Q C -0.507 175.352 176.000 -0.235 0.000 0.952 90 Q CA 0.103 55.770 55.803 -0.227 0.000 0.884 90 Q CB 0.825 29.474 28.738 -0.149 0.000 1.224 90 Q HN 0.750 nan 8.270 nan 0.000 0.422 91 H N 1.805 120.871 119.070 -0.007 0.000 2.567 91 H HA 0.060 4.616 4.556 0.000 0.000 0.267 91 H C -0.348 175.113 175.328 0.221 0.000 1.148 91 H CA -0.107 55.984 56.048 0.073 0.000 1.031 91 H CB 0.504 30.302 29.762 0.060 0.000 1.691 91 H HN 0.863 nan 8.280 nan 0.000 0.588 92 Y N 1.510 121.871 120.300 0.103 0.000 2.153 92 Y HA 0.039 4.589 4.550 0.000 0.000 0.289 92 Y C 0.586 176.434 175.900 -0.086 0.000 1.119 92 Y CA 1.068 59.144 58.100 -0.041 0.000 1.116 92 Y CB 0.460 38.911 38.460 -0.015 0.000 1.004 92 Y HN -0.074 nan 8.280 nan 0.000 0.501 93 R N -0.200 120.271 120.500 -0.048 0.000 2.854 93 R HA 0.619 4.959 4.340 0.000 0.000 0.271 93 R C -0.870 175.381 176.300 -0.081 0.000 0.994 93 R CA -0.624 55.394 56.100 -0.137 0.000 0.945 93 R CB 1.085 31.321 30.300 -0.106 0.000 1.194 93 R HN 0.195 nan 8.270 nan 0.000 0.476 94 A N 3.117 125.887 122.820 -0.085 0.000 2.327 94 A HA 0.543 4.863 4.320 0.000 0.000 0.283 94 A C -1.756 175.796 177.584 -0.053 0.000 1.127 94 A CA -1.188 50.809 52.037 -0.068 0.000 0.810 94 A CB -0.209 18.757 19.000 -0.057 0.000 1.066 94 A HN 0.488 nan 8.150 nan 0.000 0.492 95 P HA 0.191 nan 4.420 nan 0.000 0.271 95 P C -0.704 176.537 177.300 -0.097 0.000 1.216 95 P CA -0.185 62.881 63.100 -0.056 0.000 0.771 95 P CB 0.571 32.252 31.700 -0.032 0.000 0.864 96 R N 1.667 122.076 120.500 -0.152 0.000 3.688 96 R HA 0.121 4.461 4.340 0.000 0.000 0.194 96 R C 0.812 176.872 176.300 -0.401 0.000 1.677 96 R CA -0.090 55.829 56.100 -0.301 0.000 1.351 96 R CB -0.733 29.316 30.300 -0.419 0.000 1.338 96 R HN 0.580 nan 8.270 nan 0.000 0.731 97 T N -1.238 113.169 114.554 -0.245 0.000 2.908 97 T HA 0.018 4.368 4.350 0.000 0.000 0.325 97 T C 0.157 174.671 174.700 -0.310 0.000 1.092 97 T CA 0.062 62.069 62.100 -0.155 0.000 1.125 97 T CB 0.476 69.307 68.868 -0.062 0.000 1.016 97 T HN 0.121 nan 8.240 nan 0.000 0.550 98 F N -0.127 119.775 119.950 -0.080 0.000 2.556 98 F HA 0.653 5.180 4.527 0.000 0.000 0.327 98 F C 1.098 176.906 175.800 0.014 0.000 1.059 98 F CA -0.722 57.249 58.000 -0.048 0.000 0.953 98 F CB 1.719 40.663 39.000 -0.094 0.000 1.227 98 F HN 0.980 nan 8.300 nan 0.000 0.478 99 G N -0.172 108.799 108.800 0.286 0.000 2.562 99 G HA2 0.397 4.357 3.960 0.000 0.000 0.275 99 G HA3 0.397 4.357 3.960 0.000 0.000 0.275 99 G C 0.923 176.016 174.900 0.321 0.000 1.196 99 G CA -0.315 44.918 45.100 0.221 0.000 0.908 99 G HN 0.942 nan 8.290 nan 0.000 0.524 100 G N -1.099 107.834 108.800 0.221 0.000 2.586 100 G HA2 0.429 4.389 3.960 0.000 0.000 0.215 100 G HA3 0.429 4.389 3.960 0.000 0.000 0.215 100 G C 1.079 176.111 174.900 0.219 0.000 1.128 100 G CA 1.014 46.240 45.100 0.210 0.000 0.774 100 G HN 1.977 nan 8.290 nan 0.000 0.543 101 G N -1.883 107.018 108.800 0.169 0.000 2.731 101 G HA2 0.090 4.051 3.960 0.000 0.000 0.686 101 G HA3 0.090 4.051 3.960 0.000 0.000 0.686 101 G C -0.486 174.323 174.900 -0.151 0.000 1.395 101 G CA -0.279 44.629 45.100 -0.321 0.000 0.870 101 G HN 0.676 nan 8.290 nan 0.000 0.591 102 T N 1.774 116.213 114.554 -0.192 0.000 2.879 102 T HA 0.514 4.864 4.350 0.000 0.000 0.290 102 T C 0.112 174.800 174.700 -0.020 0.000 0.993 102 T CA -0.623 61.469 62.100 -0.013 0.000 0.975 102 T CB 1.652 70.584 68.868 0.108 0.000 0.981 102 T HN 0.690 nan 8.240 nan 0.000 0.439 103 K N 3.446 123.847 120.400 0.001 0.000 2.267 103 K HA 0.443 4.763 4.320 0.000 0.000 0.282 103 K C -0.881 175.762 176.600 0.073 0.000 1.078 103 K CA -0.732 55.565 56.287 0.017 0.000 0.903 103 K CB 0.384 32.887 32.500 0.005 0.000 1.111 103 K HN 0.338 nan 8.250 nan 0.000 0.475 104 L N 5.049 126.353 121.223 0.136 0.000 2.264 104 L HA 0.279 4.619 4.340 0.000 0.000 0.287 104 L C -1.035 175.901 176.870 0.111 0.000 1.039 104 L CA 0.149 55.079 54.840 0.151 0.000 0.829 104 L CB 0.917 43.141 42.059 0.275 0.000 1.211 104 L HN 0.575 nan 8.230 nan 0.000 0.427 105 E N 6.022 126.262 120.200 0.067 0.000 2.151 105 E HA 0.414 4.765 4.350 0.000 0.000 0.275 105 E C -0.575 176.049 176.600 0.040 0.000 0.936 105 E CA -0.543 55.886 56.400 0.049 0.000 0.777 105 E CB 1.841 31.561 29.700 0.034 0.000 1.108 105 E HN 0.678 nan 8.360 nan 0.000 0.401 106 I N 0.064 120.659 120.570 0.040 0.000 2.566 106 I HA 0.492 4.662 4.170 0.000 0.000 0.303 106 I C -0.231 175.898 176.117 0.020 0.000 0.983 106 I CA -0.787 60.530 61.300 0.028 0.000 1.235 106 I CB 1.108 39.126 38.000 0.030 0.000 1.386 106 I HN 0.391 nan 8.210 nan 0.000 0.494 107 K N 0.000 120.408 120.400 0.013 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.293 56.287 0.010 0.000 0.838 107 K CB 0.000 32.505 32.500 0.007 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543