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 2x89_1_G DATA FIRST_RESID 6 DATA SEQUENCE MIQVYSRHPX XXGKSNFLNc YVSGFHPSDI EVDLLKNGER IEKVEHSDLS DATA SEQUENCE FXXXWSFYLL YYTEFTPTEK DEYAcRVNHV TLSQPKIVKW DR 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.440 176.300 0.233 0.000 1.140 6 M CA 0.000 55.387 55.300 0.144 0.000 0.988 6 M CB 0.000 32.656 32.600 0.094 0.000 1.302 7 I N 1.623 122.340 120.570 0.245 0.000 2.406 7 I HA 0.534 4.706 4.170 0.003 0.000 0.290 7 I C -0.613 175.657 176.117 0.255 0.000 0.999 7 I CA -0.221 61.225 61.300 0.243 0.000 1.124 7 I CB 2.199 40.299 38.000 0.166 0.000 1.289 7 I HN 0.182 nan 8.210 nan 0.000 0.441 8 Q N 4.555 124.567 119.800 0.353 0.000 2.331 8 Q HA 0.630 4.972 4.340 0.003 0.000 0.272 8 Q C -1.694 174.500 176.000 0.324 0.000 1.062 8 Q CA -0.647 55.331 55.803 0.292 0.000 0.806 8 Q CB 2.915 31.786 28.738 0.222 0.000 1.312 8 Q HN 0.486 nan 8.270 nan 0.000 0.431 9 V N 4.889 124.950 119.914 0.245 0.000 2.384 9 V HA 0.657 4.779 4.120 0.003 0.000 0.287 9 V C -1.003 175.231 176.094 0.233 0.000 1.020 9 V CA -0.510 61.886 62.300 0.160 0.000 0.850 9 V CB 0.262 32.134 31.823 0.082 0.000 0.987 9 V HN 0.764 nan 8.190 nan 0.000 0.436 10 Y N 1.548 121.861 120.300 0.021 0.000 2.689 10 Y HA 0.732 5.285 4.550 0.004 0.000 0.333 10 Y C -0.245 175.674 175.900 0.031 0.000 1.208 10 Y CA -1.184 56.927 58.100 0.018 0.000 1.055 10 Y CB 1.351 39.807 38.460 -0.006 0.000 1.304 10 Y HN 0.523 nan 8.280 nan 0.000 0.455 11 S N 1.292 117.102 115.700 0.184 0.000 2.525 11 S HA 0.308 4.780 4.470 0.003 0.000 0.278 11 S C 0.943 175.633 174.600 0.151 0.000 1.234 11 S CA -0.258 58.041 58.200 0.165 0.000 1.058 11 S CB 1.628 64.996 63.200 0.280 0.000 0.983 11 S HN 1.016 nan 8.310 nan 0.000 0.495 12 R N 2.316 122.846 120.500 0.049 0.000 2.112 12 R HA -0.137 4.205 4.340 0.003 0.000 0.242 12 R C 0.371 176.524 176.300 -0.245 0.000 1.137 12 R CA 1.790 57.806 56.100 -0.140 0.000 0.944 12 R CB -0.270 29.887 30.300 -0.239 0.000 0.857 12 R HN 0.840 nan 8.270 nan 0.000 0.435 13 H N -0.519 118.634 119.070 0.138 0.000 2.616 13 H HA 0.343 4.901 4.556 0.003 0.000 0.353 13 H C -2.098 173.285 175.328 0.092 0.000 1.170 13 H CA -2.675 53.430 56.048 0.094 0.000 1.212 13 H CB 0.941 30.747 29.762 0.074 0.000 1.653 13 H HN 0.071 nan 8.280 nan 0.000 0.537 19 K N -0.339 119.991 120.400 -0.115 0.000 2.346 19 K HA 0.975 5.297 4.320 0.003 0.000 0.238 19 K C 0.338 176.830 176.600 -0.180 0.000 1.039 19 K CA 0.059 56.276 56.287 -0.118 0.000 0.861 19 K CB 0.344 32.796 32.500 -0.080 0.000 1.278 19 K HN 1.327 nan 8.250 nan 0.000 0.460 20 S N 0.991 116.599 115.700 -0.154 0.000 2.533 20 S HA 0.455 4.927 4.470 0.003 0.000 0.282 20 S C 0.386 174.886 174.600 -0.166 0.000 1.304 20 S CA 0.073 58.157 58.200 -0.194 0.000 1.063 20 S CB -0.096 63.021 63.200 -0.139 0.000 0.881 20 S HN 0.735 nan 8.310 nan 0.000 0.493 21 N N 0.408 118.960 118.700 -0.247 0.000 3.418 21 N HA 0.732 5.474 4.740 0.003 0.000 0.316 21 N C -1.937 173.545 175.510 -0.046 0.000 1.601 21 N CA -0.729 52.298 53.050 -0.039 0.000 0.805 21 N CB 0.716 39.106 38.487 -0.161 0.000 1.873 21 N HN 0.443 nan 8.380 nan 0.000 0.615 22 F N 0.469 120.593 119.950 0.291 0.000 2.565 22 F HA 0.515 5.043 4.527 0.002 0.000 0.313 22 F C -0.451 175.490 175.800 0.235 0.000 1.091 22 F CA -0.828 57.344 58.000 0.288 0.000 0.915 22 F CB 1.812 40.886 39.000 0.123 0.000 1.208 22 F HN 0.232 nan 8.300 nan 0.000 0.453 23 L N 3.675 124.930 121.223 0.053 0.000 2.296 23 L HA 0.532 4.874 4.340 0.003 0.000 0.286 23 L C -1.086 175.703 176.870 -0.134 0.000 1.023 23 L CA -0.160 54.446 54.840 -0.390 0.000 0.812 23 L CB 0.974 42.343 42.059 -1.151 0.000 1.223 23 L HN 0.576 nan 8.230 nan 0.000 0.421 24 N N 3.978 122.543 118.700 -0.224 0.000 2.400 24 N HA 0.488 5.230 4.740 0.003 0.000 0.288 24 N C -1.517 173.886 175.510 -0.178 0.000 1.024 24 N CA -0.643 52.266 53.050 -0.235 0.000 0.894 24 N CB 1.601 39.665 38.487 -0.704 0.000 1.173 24 N HN 0.602 nan 8.380 nan 0.000 0.487 25 c N 4.065 122.686 118.600 0.036 0.000 2.321 25 c HA 0.363 4.935 4.570 0.003 0.000 0.323 25 c C -0.771 173.480 174.090 0.268 0.000 1.191 25 c CA -0.817 55.586 56.329 0.125 0.000 1.455 25 c CB -1.326 41.241 42.510 0.095 0.000 2.083 25 c HN 0.800 nan 8.230 nan 0.000 0.442 26 Y N 5.863 126.259 120.300 0.160 0.000 2.336 26 Y HA 0.617 5.169 4.550 0.004 0.000 0.335 26 Y C -0.568 175.470 175.900 0.230 0.000 1.046 26 Y CA -0.048 58.187 58.100 0.225 0.000 1.198 26 Y CB 0.848 39.462 38.460 0.257 0.000 1.182 26 Y HN 0.510 nan 8.280 nan 0.000 0.502 27 V N 6.656 126.494 119.914 -0.127 0.000 2.487 27 V HA 0.501 4.623 4.120 0.003 0.000 0.298 27 V C -0.748 175.147 176.094 -0.331 0.000 1.028 27 V CA -0.500 61.772 62.300 -0.046 0.000 0.860 27 V CB 1.486 33.434 31.823 0.208 0.000 0.991 27 V HN 0.875 nan 8.190 nan 0.000 0.427 28 S N 2.485 117.968 115.700 -0.361 0.000 2.570 28 S HA 0.816 5.288 4.470 0.003 0.000 0.286 28 S C 0.795 174.933 174.600 -0.770 0.000 1.099 28 S CA 0.146 57.977 58.200 -0.614 0.000 0.913 28 S CB 1.918 64.848 63.200 -0.450 0.000 1.085 28 S HN 2.104 nan 8.310 nan 0.000 0.480 29 G N 0.434 108.450 108.800 -1.307 0.000 2.353 29 G HA2 -0.253 3.709 3.960 0.003 0.000 0.258 29 G HA3 -0.253 3.709 3.960 0.003 0.000 0.258 29 G C -0.210 174.317 174.900 -0.623 0.000 1.013 29 G CA 0.654 45.031 45.100 -1.207 0.000 0.622 29 G HN 0.791 nan 8.290 nan 0.000 0.535 30 F N 1.166 121.347 119.950 0.385 0.000 2.404 30 F HA 0.596 5.126 4.527 0.004 0.000 0.354 30 F C 0.610 176.403 175.800 -0.011 0.000 1.122 30 F CA -1.339 56.837 58.000 0.292 0.000 1.080 30 F CB 1.054 40.107 39.000 0.089 0.000 1.131 30 F HN 0.039 nan 8.300 nan 0.000 0.471 31 H N 5.069 124.248 119.070 0.182 0.000 3.109 31 H HA 0.135 4.693 4.556 0.002 0.000 0.266 31 H C -1.477 173.815 175.328 -0.060 0.000 1.334 31 H CA -1.430 54.573 56.048 -0.075 0.000 1.456 31 H CB 0.405 30.116 29.762 -0.086 0.000 1.587 31 H HN 0.329 nan 8.280 nan 0.000 0.500 32 P HA -0.167 nan 4.420 nan 0.000 0.223 32 P C 0.414 177.709 177.300 -0.007 0.000 1.140 32 P CA 1.155 64.248 63.100 -0.012 0.000 0.783 32 P CB 0.533 32.198 31.700 -0.058 0.000 0.759 33 S N -1.625 114.075 115.700 0.001 0.000 2.603 33 S HA 0.062 4.534 4.470 0.003 0.000 0.232 33 S C 1.173 175.774 174.600 0.002 0.000 1.016 33 S CA -0.155 58.046 58.200 0.003 0.000 0.976 33 S CB -0.092 63.115 63.200 0.012 0.000 0.921 33 S HN 0.049 nan 8.310 nan 0.000 0.516 34 D N 2.233 122.636 120.400 0.005 0.000 2.264 34 D HA 0.050 4.692 4.640 0.003 0.000 0.208 34 D C 0.569 176.845 176.300 -0.041 0.000 0.966 34 D CA 0.677 54.674 54.000 -0.006 0.000 0.864 34 D CB 0.180 41.005 40.800 0.041 0.000 0.933 34 D HN 0.589 nan 8.370 nan 0.000 0.499 35 I N -2.937 117.613 120.570 -0.032 0.000 2.865 35 I HA 0.510 4.682 4.170 0.003 0.000 0.302 35 I C -0.984 175.088 176.117 -0.075 0.000 1.140 35 I CA -1.088 60.175 61.300 -0.061 0.000 1.021 35 I CB 2.552 40.509 38.000 -0.071 0.000 1.233 35 I HN -0.340 nan 8.210 nan 0.000 0.427 36 E N 3.990 124.131 120.200 -0.099 0.000 2.158 36 E HA 0.599 4.951 4.350 0.003 0.000 0.271 36 E C -1.793 174.676 176.600 -0.219 0.000 0.911 36 E CA -0.777 55.548 56.400 -0.125 0.000 0.767 36 E CB 2.196 31.852 29.700 -0.073 0.000 1.120 36 E HN 0.604 nan 8.360 nan 0.000 0.405 37 V N 5.117 124.833 119.914 -0.331 0.000 2.378 37 V HA 0.273 4.395 4.120 0.003 0.000 0.288 37 V C -0.720 175.220 176.094 -0.257 0.000 1.016 37 V CA -0.887 61.138 62.300 -0.457 0.000 0.840 37 V CB 1.609 32.742 31.823 -1.151 0.000 0.994 37 V HN 0.705 nan 8.190 nan 0.000 0.431 38 D N 4.758 125.059 120.400 -0.164 0.000 2.168 38 D HA 0.534 5.176 4.640 0.003 0.000 0.246 38 D C -0.641 175.620 176.300 -0.065 0.000 1.050 38 D CA -0.406 53.543 54.000 -0.086 0.000 0.857 38 D CB 2.605 43.371 40.800 -0.058 0.000 1.169 38 D HN 0.156 nan 8.370 nan 0.000 0.453 39 L N 1.394 122.600 121.223 -0.029 0.000 2.282 39 L HA 0.525 4.866 4.340 0.003 0.000 0.288 39 L C 0.384 177.267 176.870 0.020 0.000 1.033 39 L CA -0.598 54.239 54.840 -0.006 0.000 0.807 39 L CB 0.935 42.993 42.059 -0.003 0.000 1.209 39 L HN 0.281 nan 8.230 nan 0.000 0.423 40 L N 2.776 124.020 121.223 0.035 0.000 2.329 40 L HA 0.758 5.099 4.340 0.003 0.000 0.279 40 L C -0.054 176.849 176.870 0.054 0.000 1.014 40 L CA -0.868 53.989 54.840 0.029 0.000 0.814 40 L CB 1.300 43.356 42.059 -0.005 0.000 1.257 40 L HN 0.712 nan 8.230 nan 0.000 0.424 41 K N 2.559 122.959 120.400 0.001 0.000 2.293 41 K HA 0.437 4.759 4.320 0.003 0.000 0.267 41 K C 0.358 176.838 176.600 -0.200 0.000 1.010 41 K CA -0.102 56.079 56.287 -0.177 0.000 0.875 41 K CB 0.090 32.578 32.500 -0.020 0.000 1.106 41 K HN 0.912 nan 8.250 nan 0.000 0.450 42 N N 3.490 122.015 118.700 -0.292 0.000 2.714 42 N HA -0.258 4.484 4.740 0.003 0.000 0.252 42 N C 0.496 175.947 175.510 -0.097 0.000 1.014 42 N CA 0.571 53.518 53.050 -0.172 0.000 0.735 42 N CB -1.049 37.352 38.487 -0.144 0.000 0.924 42 N HN 1.071 nan 8.380 nan 0.000 0.540 43 G N -1.693 107.059 108.800 -0.080 0.000 2.179 43 G HA2 -0.335 3.627 3.960 0.003 0.000 0.260 43 G HA3 -0.335 3.627 3.960 0.003 0.000 0.260 43 G C -0.258 174.620 174.900 -0.037 0.000 0.977 43 G CA 0.705 45.776 45.100 -0.048 0.000 0.641 43 G HN 0.501 nan 8.290 nan 0.000 0.533 44 E N 0.039 120.217 120.200 -0.037 0.000 2.256 44 E HA 0.488 4.839 4.350 0.003 0.000 0.267 44 E C 0.176 176.771 176.600 -0.010 0.000 0.892 44 E CA -1.047 55.339 56.400 -0.022 0.000 0.775 44 E CB 1.285 30.972 29.700 -0.021 0.000 1.207 44 E HN 0.365 nan 8.360 nan 0.000 0.420 45 R N 1.282 121.779 120.500 -0.006 0.000 2.484 45 R HA 0.186 4.528 4.340 0.003 0.000 0.293 45 R C 0.264 176.573 176.300 0.016 0.000 1.023 45 R CA 0.020 56.121 56.100 0.002 0.000 1.037 45 R CB 0.089 30.388 30.300 -0.003 0.000 0.951 45 R HN 0.372 nan 8.270 nan 0.000 0.418 46 I N 2.902 123.490 120.570 0.029 0.000 2.556 46 I HA -0.082 4.090 4.170 0.003 0.000 0.284 46 I C 1.511 177.645 176.117 0.028 0.000 1.114 46 I CA 0.236 61.561 61.300 0.042 0.000 1.418 46 I CB 1.084 39.121 38.000 0.062 0.000 1.394 46 I HN 0.646 nan 8.210 nan 0.000 0.552 47 E N 4.360 124.577 120.200 0.028 0.000 2.051 47 E HA -0.088 4.264 4.350 0.003 0.000 0.192 47 E C 0.013 176.625 176.600 0.020 0.000 0.991 47 E CA 1.445 57.858 56.400 0.021 0.000 0.799 47 E CB 0.284 29.996 29.700 0.021 0.000 0.748 47 E HN 0.297 nan 8.360 nan 0.000 0.449 48 K N 0.599 121.012 120.400 0.022 0.000 2.367 48 K HA 0.333 4.655 4.320 0.003 0.000 0.263 48 K C -1.248 175.356 176.600 0.007 0.000 1.000 48 K CA -0.488 55.808 56.287 0.015 0.000 0.891 48 K CB 2.076 34.587 32.500 0.018 0.000 1.117 48 K HN -0.129 nan 8.250 nan 0.000 0.443 49 V N 3.549 123.464 119.914 0.001 0.000 2.448 49 V HA 0.245 4.367 4.120 0.003 0.000 0.295 49 V C 0.176 176.216 176.094 -0.090 0.000 1.025 49 V CA -0.795 61.495 62.300 -0.016 0.000 0.859 49 V CB 1.797 33.656 31.823 0.061 0.000 0.988 49 V HN 0.632 nan 8.190 nan 0.000 0.431 50 E N 3.364 123.348 120.200 -0.359 0.000 2.239 50 E HA 0.675 5.027 4.350 0.003 0.000 0.261 50 E C -1.171 175.097 176.600 -0.553 0.000 1.016 50 E CA -0.734 55.332 56.400 -0.557 0.000 0.882 50 E CB 2.086 31.291 29.700 -0.825 0.000 1.190 50 E HN 0.969 nan 8.360 nan 0.000 0.415 51 H N -2.742 116.055 119.070 -0.456 0.000 2.954 51 H HA 0.312 4.869 4.556 0.001 0.000 0.361 51 H C -0.714 174.524 175.328 -0.150 0.000 1.122 51 H CA -0.997 54.798 56.048 -0.421 0.000 1.217 51 H CB 0.945 30.125 29.762 -0.970 0.000 1.776 51 H HN 0.447 nan 8.280 nan 0.000 0.533 52 S N 1.911 117.660 115.700 0.082 0.000 2.576 52 S HA 0.007 4.479 4.470 0.003 0.000 0.272 52 S C 0.034 174.605 174.600 -0.048 0.000 1.352 52 S CA -0.537 57.672 58.200 0.014 0.000 1.021 52 S CB 0.420 63.637 63.200 0.028 0.000 0.887 52 S HN 0.711 nan 8.310 nan 0.000 0.542 53 D N 0.702 121.057 120.400 -0.074 0.000 2.443 53 D HA 0.079 4.720 4.640 0.003 0.000 0.234 53 D C 0.223 176.406 176.300 -0.196 0.000 1.172 53 D CA -0.035 53.910 54.000 -0.093 0.000 0.878 53 D CB 0.104 40.859 40.800 -0.075 0.000 1.204 53 D HN 0.374 nan 8.370 nan 0.000 0.453 54 L N 1.474 122.557 121.223 -0.233 0.000 2.540 54 L HA 0.004 4.346 4.340 0.003 0.000 0.276 54 L C 0.648 177.204 176.870 -0.524 0.000 1.212 54 L CA 0.741 55.311 54.840 -0.451 0.000 0.893 54 L CB 0.276 42.045 42.059 -0.484 0.000 1.138 54 L HN 0.211 nan 8.230 nan 0.000 0.491 55 S N 3.559 118.793 115.700 -0.777 0.000 2.532 55 S HA 0.718 5.190 4.470 0.003 0.000 0.299 55 S C -0.512 173.737 174.600 -0.585 0.000 1.105 55 S CA -0.527 57.330 58.200 -0.572 0.000 1.018 55 S CB 0.464 63.285 63.200 -0.631 0.000 1.021 55 S HN 0.257 nan 8.310 nan 0.000 0.483 61 S N 1.370 117.195 115.700 0.209 0.000 2.579 61 S HA 0.719 5.191 4.470 0.003 0.000 0.275 61 S C -0.159 174.561 174.600 0.200 0.000 1.345 61 S CA 0.881 59.158 58.200 0.129 0.000 1.031 61 S CB 0.170 63.390 63.200 0.035 0.000 0.892 61 S HN 1.084 nan 8.310 nan 0.000 0.529 62 F N 0.960 120.880 119.950 -0.049 0.000 2.603 62 F HA 0.822 5.351 4.527 0.003 0.000 0.317 62 F C -0.821 174.822 175.800 -0.262 0.000 1.066 62 F CA -1.510 56.276 58.000 -0.356 0.000 0.941 62 F CB 0.889 39.436 39.000 -0.755 0.000 1.291 62 F HN 0.609 nan 8.300 nan 0.000 0.472 63 Y N 1.206 121.380 120.300 -0.209 0.000 2.605 63 Y HA 0.895 5.446 4.550 0.003 0.000 0.343 63 Y C -2.027 173.798 175.900 -0.124 0.000 1.036 63 Y CA -1.878 56.039 58.100 -0.305 0.000 1.065 63 Y CB 1.540 39.720 38.460 -0.466 0.000 1.288 63 Y HN 0.716 nan 8.280 nan 0.000 0.481 64 L N 1.641 122.845 121.223 -0.031 0.000 2.341 64 L HA 0.692 5.034 4.340 0.003 0.000 0.254 64 L C -1.336 175.672 176.870 0.231 0.000 1.040 64 L CA -1.097 53.732 54.840 -0.018 0.000 0.837 64 L CB 2.008 44.000 42.059 -0.111 0.000 1.425 64 L HN 0.721 nan 8.230 nan 0.000 0.414 65 L N 0.852 122.180 121.223 0.174 0.000 2.381 65 L HA 0.537 4.879 4.340 0.003 0.000 0.274 65 L C -1.452 175.513 176.870 0.157 0.000 0.988 65 L CA -0.418 54.578 54.840 0.260 0.000 0.824 65 L CB 1.829 44.054 42.059 0.277 0.000 1.263 65 L HN 0.503 nan 8.230 nan 0.000 0.410 66 Y N 3.144 123.564 120.300 0.200 0.000 2.330 66 Y HA 0.477 5.028 4.550 0.002 0.000 0.336 66 Y C -0.321 175.667 175.900 0.146 0.000 1.036 66 Y CA -0.505 57.669 58.100 0.124 0.000 1.125 66 Y CB 1.252 39.732 38.460 0.033 0.000 1.194 66 Y HN 0.411 nan 8.280 nan 0.000 0.469 67 Y N -0.550 119.841 120.300 0.152 0.000 2.588 67 Y HA 0.817 5.371 4.550 0.007 0.000 0.343 67 Y C -0.855 175.149 175.900 0.173 0.000 1.065 67 Y CA -1.259 56.911 58.100 0.117 0.000 1.038 67 Y CB 1.913 40.420 38.460 0.078 0.000 1.297 67 Y HN 0.465 nan 8.280 nan 0.000 0.467 68 T N 0.932 115.639 114.554 0.255 0.000 2.916 68 T HA 0.257 4.609 4.350 0.003 0.000 0.305 68 T C -1.492 173.315 174.700 0.178 0.000 1.119 68 T CA -0.716 61.493 62.100 0.181 0.000 1.008 68 T CB 1.530 70.420 68.868 0.037 0.000 1.129 68 T HN 0.887 nan 8.240 nan 0.000 0.480 69 E N 3.114 123.269 120.200 -0.076 0.000 2.376 69 E HA 0.489 4.841 4.350 0.003 0.000 0.266 69 E C -0.872 175.683 176.600 -0.076 0.000 1.009 69 E CA -0.353 55.717 56.400 -0.550 0.000 0.902 69 E CB 0.307 29.641 29.700 -0.609 0.000 0.972 69 E HN 0.503 nan 8.360 nan 0.000 0.439 70 F N 0.575 120.314 119.950 -0.350 0.000 2.641 70 F HA 0.441 4.970 4.527 0.003 0.000 0.308 70 F C -1.289 174.408 175.800 -0.171 0.000 1.105 70 F CA -1.050 56.817 58.000 -0.221 0.000 0.964 70 F CB 1.551 40.372 39.000 -0.298 0.000 1.294 70 F HN 0.104 nan 8.300 nan 0.000 0.442 71 T N 3.989 118.355 114.554 -0.312 0.000 2.733 71 T HA 0.424 4.776 4.350 0.003 0.000 0.294 71 T C -2.646 171.871 174.700 -0.306 0.000 0.956 71 T CA -1.162 60.715 62.100 -0.372 0.000 0.987 71 T CB 0.782 69.559 68.868 -0.152 0.000 0.920 71 T HN 0.351 nan 8.240 nan 0.000 0.470 72 P HA 0.396 nan 4.420 nan 0.000 0.279 72 P C -0.466 176.853 177.300 0.032 0.000 1.239 72 P CA -0.498 62.553 63.100 -0.082 0.000 0.789 72 P CB 0.629 32.255 31.700 -0.123 0.000 0.933 73 T N -1.778 112.858 114.554 0.136 0.000 2.900 73 T HA 0.279 4.631 4.350 0.003 0.000 0.295 73 T C 0.892 175.646 174.700 0.090 0.000 1.044 73 T CA -0.761 61.387 62.100 0.081 0.000 0.995 73 T CB 1.422 70.326 68.868 0.059 0.000 1.072 73 T HN 0.179 nan 8.240 nan 0.000 0.473 74 E N 1.406 121.640 120.200 0.058 0.000 2.219 74 E HA -0.148 4.204 4.350 0.003 0.000 0.198 74 E C 1.123 177.753 176.600 0.050 0.000 0.998 74 E CA 1.293 57.726 56.400 0.054 0.000 0.818 74 E CB -0.094 29.627 29.700 0.035 0.000 0.741 74 E HN 0.736 nan 8.360 nan 0.000 0.477 75 K N 0.284 120.705 120.400 0.036 0.000 2.355 75 K HA 0.076 4.397 4.320 0.003 0.000 0.198 75 K C -0.073 176.524 176.600 -0.005 0.000 1.039 75 K CA -0.207 56.090 56.287 0.016 0.000 1.075 75 K CB 0.639 33.142 32.500 0.005 0.000 0.870 75 K HN -0.074 nan 8.250 nan 0.000 0.540 76 D N 2.733 123.138 120.400 0.007 0.000 2.343 76 D HA 0.075 4.717 4.640 0.003 0.000 0.255 76 D C -0.218 175.996 176.300 -0.142 0.000 1.187 76 D CA 0.510 54.459 54.000 -0.085 0.000 0.875 76 D CB 0.849 41.648 40.800 -0.001 0.000 1.136 76 D HN -0.002 nan 8.370 nan 0.000 0.469 77 E N 2.116 122.120 120.200 -0.327 0.000 2.227 77 E HA 0.410 4.761 4.350 0.003 0.000 0.268 77 E C -0.719 175.597 176.600 -0.473 0.000 0.907 77 E CA -0.710 55.551 56.400 -0.232 0.000 0.786 77 E CB 1.744 31.390 29.700 -0.090 0.000 1.191 77 E HN 0.348 nan 8.360 nan 0.000 0.411 78 Y N -0.457 119.851 120.300 0.012 0.000 2.545 78 Y HA 0.687 5.238 4.550 0.002 0.000 0.348 78 Y C 0.065 175.942 175.900 -0.037 0.000 1.002 78 Y CA -0.769 57.311 58.100 -0.034 0.000 1.039 78 Y CB 2.372 40.770 38.460 -0.103 0.000 1.271 78 Y HN 0.663 nan 8.280 nan 0.000 0.467 79 A N 0.373 123.261 122.820 0.113 0.000 2.557 79 A HA 0.765 5.087 4.320 0.003 0.000 0.292 79 A C -1.912 175.686 177.584 0.024 0.000 1.139 79 A CA -0.754 51.313 52.037 0.050 0.000 0.665 79 A CB 1.316 20.329 19.000 0.022 0.000 1.285 79 A HN 0.875 nan 8.150 nan 0.000 0.433 80 c N 0.290 118.893 118.600 0.006 0.000 2.535 80 c HA 0.834 5.406 4.570 0.003 0.000 0.319 80 c C -0.384 173.685 174.090 -0.035 0.000 1.171 80 c CA -0.458 55.859 56.329 -0.019 0.000 1.394 80 c CB 0.755 43.260 42.510 -0.008 0.000 1.990 80 c HN 0.951 nan 8.230 nan 0.000 0.466 81 R N 4.685 125.147 120.500 -0.063 0.000 2.343 81 R HA 0.751 5.093 4.340 0.003 0.000 0.320 81 R C -1.547 174.682 176.300 -0.118 0.000 0.956 81 R CA -0.315 55.740 56.100 -0.075 0.000 0.836 81 R CB 1.284 31.546 30.300 -0.063 0.000 1.151 81 R HN 0.661 nan 8.270 nan 0.000 0.450 82 V N 4.897 124.738 119.914 -0.121 0.000 2.398 82 V HA 0.425 4.547 4.120 0.003 0.000 0.286 82 V C -0.303 175.712 176.094 -0.133 0.000 1.026 82 V CA -0.849 61.357 62.300 -0.157 0.000 0.868 82 V CB 1.603 33.327 31.823 -0.165 0.000 0.982 82 V HN 0.787 nan 8.190 nan 0.000 0.443 83 N N 1.500 120.134 118.700 -0.110 0.000 2.258 83 N HA 0.391 5.133 4.740 0.003 0.000 0.299 83 N C -0.647 174.876 175.510 0.022 0.000 1.047 83 N CA -0.636 52.380 53.050 -0.057 0.000 0.814 83 N CB 1.909 40.364 38.487 -0.054 0.000 1.413 83 N HN 0.736 nan 8.380 nan 0.000 0.478 84 H N 0.441 119.422 119.070 -0.148 0.000 2.964 84 H HA 0.087 4.645 4.556 0.002 0.000 0.328 84 H C -0.139 175.155 175.328 -0.056 0.000 1.030 84 H CA 0.013 56.005 56.048 -0.094 0.000 1.445 84 H CB 1.167 30.884 29.762 -0.076 0.000 1.449 84 H HN 0.073 nan 8.280 nan 0.000 0.581 85 V N 4.515 124.456 119.914 0.046 0.000 2.394 85 V HA 0.107 4.229 4.120 0.003 0.000 0.282 85 V C 0.346 176.458 176.094 0.030 0.000 1.031 85 V CA -0.267 62.047 62.300 0.023 0.000 0.881 85 V CB 1.712 33.535 31.823 0.000 0.000 0.982 85 V HN 0.795 nan 8.190 nan 0.000 0.451 86 T N 6.781 121.353 114.554 0.029 0.000 2.792 86 T HA 0.605 4.957 4.350 0.003 0.000 0.280 86 T C -0.429 174.280 174.700 0.015 0.000 0.990 86 T CA -0.337 61.778 62.100 0.025 0.000 0.960 86 T CB 0.952 69.838 68.868 0.031 0.000 0.939 86 T HN 0.324 nan 8.240 nan 0.000 0.439 87 L N 3.251 124.482 121.223 0.013 0.000 2.309 87 L HA 0.783 5.125 4.340 0.003 0.000 0.282 87 L C 0.449 177.324 176.870 0.009 0.000 1.036 87 L CA -0.600 54.246 54.840 0.010 0.000 0.806 87 L CB 1.600 43.664 42.059 0.008 0.000 1.220 87 L HN 0.792 nan 8.230 nan 0.000 0.429 88 S N 0.952 116.657 115.700 0.008 0.000 2.656 88 S HA 0.382 4.854 4.470 0.003 0.000 0.273 88 S C -0.938 173.666 174.600 0.007 0.000 1.168 88 S CA -0.844 57.361 58.200 0.008 0.000 0.817 88 S CB 1.709 64.913 63.200 0.008 0.000 1.146 88 S HN 0.664 nan 8.310 nan 0.000 0.475 89 Q N 0.588 120.392 119.800 0.007 0.000 2.431 89 Q HA -0.097 4.244 4.340 0.003 0.000 0.344 89 Q C -2.029 173.975 176.000 0.007 0.000 1.384 89 Q CA 0.657 56.464 55.803 0.006 0.000 0.984 89 Q CB -1.669 27.073 28.738 0.006 0.000 1.204 89 Q HN 0.708 nan 8.270 nan 0.000 0.392 90 P HA 0.046 nan 4.420 nan 0.000 0.268 90 P C -0.520 176.786 177.300 0.010 0.000 1.204 90 P CA 0.222 63.327 63.100 0.009 0.000 0.768 90 P CB 0.869 32.575 31.700 0.009 0.000 0.842 91 K N 2.876 123.282 120.400 0.011 0.000 2.307 91 K HA 0.496 4.818 4.320 0.003 0.000 0.263 91 K C -1.004 175.606 176.600 0.016 0.000 0.973 91 K CA -0.626 55.669 56.287 0.013 0.000 0.846 91 K CB 0.426 32.933 32.500 0.012 0.000 1.100 91 K HN 0.240 nan 8.250 nan 0.000 0.438 92 I N 4.254 124.835 120.570 0.018 0.000 2.392 92 I HA 0.313 4.485 4.170 0.003 0.000 0.295 92 I C -0.963 175.171 176.117 0.030 0.000 0.985 92 I CA -0.661 60.653 61.300 0.023 0.000 1.221 92 I CB 2.016 40.030 38.000 0.023 0.000 1.366 92 I HN 0.334 nan 8.210 nan 0.000 0.467 93 V N 6.336 126.273 119.914 0.039 0.000 2.483 93 V HA 0.371 4.493 4.120 0.003 0.000 0.297 93 V C -0.119 176.021 176.094 0.075 0.000 1.027 93 V CA -1.082 61.249 62.300 0.051 0.000 0.855 93 V CB 1.679 33.533 31.823 0.051 0.000 0.995 93 V HN 0.577 nan 8.190 nan 0.000 0.424 94 K N 3.877 124.325 120.400 0.080 0.000 2.218 94 K HA 0.185 4.507 4.320 0.003 0.000 0.276 94 K C -0.062 176.649 176.600 0.184 0.000 1.022 94 K CA -0.401 55.954 56.287 0.113 0.000 0.946 94 K CB 1.410 33.948 32.500 0.063 0.000 1.000 94 K HN 0.835 nan 8.250 nan 0.000 0.468 95 W N 5.035 126.335 121.300 0.001 0.000 2.565 95 W HA -0.024 4.637 4.660 0.002 0.000 0.325 95 W C -0.731 175.788 176.519 0.001 0.000 1.408 95 W CA -0.236 57.109 57.345 0.001 0.000 1.350 95 W CB 0.327 29.787 29.460 0.001 0.000 1.426 95 W HN 0.552 nan 8.180 nan 0.000 0.538 96 D N 6.214 126.485 120.400 -0.214 0.000 2.428 96 D HA 0.157 4.799 4.640 0.003 0.000 0.221 96 D C 0.425 176.308 176.300 -0.696 0.000 1.123 96 D CA -0.251 53.521 54.000 -0.380 0.000 0.869 96 D CB 0.655 41.363 40.800 -0.153 0.000 1.032 96 D HN 0.420 nan 8.370 nan 0.000 0.506 97 R N 0.000 119.965 120.500 -0.892 0.000 2.786 97 R HA 0.000 4.342 4.340 0.003 0.000 0.208 97 R CA 0.000 55.576 56.100 -0.874 0.000 0.921 97 R CB 0.000 29.928 30.300 -0.620 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535