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 2dk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDSQ NAGKMKGSDN QEKLVYQIIE DAGNKGIWSR DVRYKSNLPL DATA SEQUENCE TEINKILKNL ESKKLIKAVK SVAASKKKVY MLYNLSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.959 116.660 115.700 0.001 0.000 2.671 2 S HA 0.744 5.215 4.470 0.001 0.000 0.299 2 S C -1.051 173.549 174.600 0.001 0.000 1.116 2 S CA -0.678 57.522 58.200 0.001 0.000 0.912 2 S CB 2.348 65.549 63.200 0.001 0.000 1.130 2 S HN 0.463 8.774 8.310 0.001 0.000 0.501 3 S N -0.539 115.162 115.700 0.001 0.000 2.672 3 S HA 0.143 4.613 4.470 0.001 0.000 0.271 3 S C -1.489 173.112 174.600 0.001 0.000 1.171 3 S CA 0.256 58.457 58.200 0.001 0.000 0.817 3 S CB 0.907 64.108 63.200 0.001 0.000 1.150 3 S HN 0.355 8.666 8.310 0.001 0.000 0.478 4 G N 0.986 109.787 108.800 0.001 0.000 2.785 4 G HA2 -0.205 3.755 3.960 0.001 0.000 0.686 4 G HA3 -0.205 3.755 3.960 0.001 0.000 0.686 4 G C -1.872 173.028 174.900 0.001 0.000 1.155 4 G CA -0.607 44.493 45.100 0.001 0.000 0.760 4 G HN -0.016 8.274 8.290 0.001 0.000 0.624 5 S N 1.643 117.344 115.700 0.001 0.000 2.498 5 S HA 0.152 4.623 4.470 0.001 0.000 0.317 5 S C -0.511 174.089 174.600 0.001 0.000 1.090 5 S CA -0.183 58.017 58.200 0.001 0.000 1.089 5 S CB 1.630 64.831 63.200 0.001 0.000 0.997 5 S HN 0.000 8.311 8.310 0.001 0.000 0.470 6 S N 5.667 121.368 115.700 0.001 0.000 2.475 6 S HA 0.166 4.637 4.470 0.001 0.000 0.249 6 S C -0.595 174.006 174.600 0.001 0.000 1.298 6 S CA -0.047 58.154 58.200 0.001 0.000 1.125 6 S CB -0.513 62.687 63.200 0.001 0.000 1.054 6 S HN 0.452 8.763 8.310 0.001 0.000 0.484 7 G N 4.385 113.185 108.800 0.001 0.000 2.492 7 G HA2 -0.116 3.845 3.960 0.002 0.000 0.283 7 G HA3 -0.116 3.845 3.960 0.002 0.000 0.283 7 G C -2.253 172.648 174.900 0.002 0.000 1.274 7 G CA -0.068 45.033 45.100 0.002 0.000 1.215 7 G HN -0.055 8.235 8.290 0.001 0.000 0.598 8 D N 0.121 120.522 120.400 0.002 0.000 2.738 8 D HA 0.038 4.680 4.640 0.002 0.000 0.237 8 D C -1.086 175.216 176.300 0.002 0.000 1.123 8 D CA -1.031 52.970 54.000 0.002 0.000 0.856 8 D CB 2.314 43.115 40.800 0.002 0.000 1.552 8 D HN -0.389 7.983 8.370 0.002 0.000 0.480 9 S N 0.787 116.489 115.700 0.003 0.000 2.601 9 S HA 0.124 4.595 4.470 0.003 0.000 0.312 9 S C -0.313 174.289 174.600 0.004 0.000 1.107 9 S CA 0.063 58.265 58.200 0.003 0.000 1.129 9 S CB 0.248 63.450 63.200 0.003 0.000 0.982 9 S HN 0.183 8.495 8.310 0.003 0.000 0.469 10 Q N 5.969 125.771 119.800 0.004 0.000 2.490 10 Q HA 0.221 4.563 4.340 0.004 0.000 0.255 10 Q C -1.454 174.549 176.000 0.004 0.000 0.997 10 Q CA 0.293 56.098 55.803 0.004 0.000 0.709 10 Q CB 1.631 30.371 28.738 0.004 0.000 1.255 10 Q HN 0.294 8.566 8.270 0.003 0.000 0.486 11 N N 2.108 120.811 118.700 0.005 0.000 2.397 11 N HA 0.179 4.922 4.740 0.005 0.000 0.291 11 N C -0.406 175.108 175.510 0.007 0.000 1.065 11 N CA 0.531 53.585 53.050 0.005 0.000 0.884 11 N CB 2.096 40.585 38.487 0.005 0.000 1.551 11 N HN 0.239 8.623 8.380 0.006 0.000 0.487 12 A N 2.678 125.503 122.820 0.008 0.000 1.911 12 A HA 0.209 4.535 4.320 0.011 0.000 0.212 12 A C 0.626 178.217 177.584 0.012 0.000 1.189 12 A CA 0.797 52.840 52.037 0.010 0.000 0.639 12 A CB 0.086 19.092 19.000 0.010 0.000 0.839 12 A HN 0.691 8.845 8.150 0.006 0.000 0.449 13 G N -0.624 108.181 108.800 0.009 0.000 3.043 13 G HA2 -0.134 3.829 3.960 0.006 0.000 0.239 13 G HA3 -0.134 3.833 3.960 0.012 0.000 0.239 13 G C -0.446 174.460 174.900 0.009 0.000 1.042 13 G CA 0.026 45.131 45.100 0.009 0.000 1.189 13 G HN 0.520 8.814 8.290 0.007 0.000 0.578 14 K N 1.621 122.024 120.400 0.004 0.000 2.090 14 K HA 0.267 4.591 4.320 0.008 0.000 0.249 14 K C -0.492 176.105 176.600 -0.006 0.000 0.995 14 K CA -0.996 55.293 56.287 0.003 0.000 0.914 14 K CB 1.548 34.049 32.500 0.002 0.000 1.057 14 K HN -0.264 7.987 8.250 0.003 0.000 0.462 15 M N 1.896 121.491 119.600 -0.010 0.000 2.336 15 M HA 0.102 4.564 4.480 -0.029 0.000 0.342 15 M C -0.503 175.784 176.300 -0.021 0.000 1.128 15 M CA -0.238 55.047 55.300 -0.024 0.000 1.016 15 M CB 1.307 33.885 32.600 -0.036 0.000 1.665 15 M HN -0.022 8.266 8.290 -0.003 0.000 0.445 16 K N 4.299 124.684 120.400 -0.026 0.000 2.234 16 K HA -0.022 4.288 4.320 -0.017 0.000 0.251 16 K C -0.076 176.510 176.600 -0.023 0.000 1.011 16 K CA 0.652 56.925 56.287 -0.022 0.000 0.889 16 K CB 0.728 33.214 32.500 -0.023 0.000 1.011 16 K HN 0.309 8.541 8.250 -0.031 0.000 0.505 17 G N 0.482 109.271 108.800 -0.019 0.000 3.233 17 G HA2 -0.083 3.865 3.960 -0.019 0.000 0.686 17 G HA3 -0.083 3.863 3.960 -0.022 0.000 0.686 17 G C -1.044 173.848 174.900 -0.014 0.000 1.153 17 G CA -0.890 44.199 45.100 -0.019 0.000 0.853 17 G HN -0.307 7.973 8.290 -0.017 0.000 0.582 18 S N 0.907 116.599 115.700 -0.012 0.000 2.603 18 S HA -0.060 4.406 4.470 -0.008 0.000 0.220 18 S C -0.618 173.977 174.600 -0.009 0.000 0.967 18 S CA 0.068 58.263 58.200 -0.009 0.000 0.920 18 S CB 0.469 63.663 63.200 -0.009 0.000 0.773 18 S HN 0.059 8.361 8.310 -0.014 0.000 0.529 19 D N 1.112 121.505 120.400 -0.011 0.000 2.181 19 D HA 0.124 4.759 4.640 -0.009 0.000 0.248 19 D C -0.602 175.694 176.300 -0.007 0.000 1.020 19 D CA -0.183 53.810 54.000 -0.010 0.000 0.891 19 D CB 1.570 42.361 40.800 -0.015 0.000 1.187 19 D HN -0.442 7.831 8.370 -0.013 0.090 0.443 20 N N -1.234 117.464 118.700 -0.004 0.000 2.458 20 N HA -0.007 4.736 4.740 0.005 0.000 0.274 20 N C -0.020 175.492 175.510 0.003 0.000 1.242 20 N CA 0.200 53.252 53.050 0.002 0.000 0.904 20 N CB 0.408 38.898 38.487 0.005 0.000 1.206 20 N HN 0.131 8.508 8.380 -0.005 0.000 0.510 21 Q N -0.177 119.620 119.800 -0.004 0.000 2.287 21 Q HA -0.082 4.254 4.340 -0.006 0.000 0.201 21 Q C 1.674 177.672 176.000 -0.003 0.000 0.946 21 Q CA 2.260 58.058 55.803 -0.008 0.000 0.868 21 Q CB 0.003 28.730 28.738 -0.019 0.000 0.967 21 Q HN 0.168 8.357 8.270 -0.008 0.077 0.516 22 E N -0.928 119.269 120.200 -0.006 0.000 2.347 22 E HA -0.302 4.045 4.350 -0.005 0.000 0.196 22 E C 1.685 178.308 176.600 0.038 0.000 1.008 22 E CA 2.674 59.073 56.400 -0.001 0.000 0.852 22 E CB -0.458 29.227 29.700 -0.026 0.000 0.783 22 E HN 0.567 8.920 8.360 -0.012 0.000 0.505 23 K N -3.203 117.222 120.400 0.042 0.000 2.211 23 K HA -0.146 4.247 4.320 0.122 0.000 0.201 23 K C 1.444 178.104 176.600 0.100 0.000 1.052 23 K CA 2.750 59.087 56.287 0.084 0.000 0.973 23 K CB -0.579 31.952 32.500 0.052 0.000 0.766 23 K HN -0.109 8.102 8.250 0.022 0.051 0.466 24 L N -0.003 121.254 121.223 0.056 0.000 2.109 24 L HA -0.178 4.187 4.340 0.040 0.000 0.207 24 L C 1.333 178.226 176.870 0.038 0.000 1.086 24 L CA 2.497 57.361 54.840 0.039 0.000 0.760 24 L CB -0.166 41.905 42.059 0.020 0.000 0.910 24 L HN -0.610 7.553 8.230 0.038 0.089 0.437 25 V N -1.629 118.310 119.914 0.042 0.000 2.283 25 V HA -0.539 3.586 4.120 0.009 0.000 0.243 25 V C 1.534 177.664 176.094 0.060 0.000 1.039 25 V CA 4.855 67.172 62.300 0.028 0.000 1.016 25 V CB -0.431 31.391 31.823 -0.001 0.000 0.650 25 V HN -0.558 7.657 8.190 0.041 0.000 0.449 26 Y N -0.160 120.129 120.300 -0.018 0.000 2.193 26 Y HA -0.536 4.012 4.550 -0.002 0.000 0.285 26 Y C 1.710 177.618 175.900 0.015 0.000 1.166 26 Y CA 3.778 61.877 58.100 -0.001 0.000 1.181 26 Y CB -0.292 38.168 38.460 0.000 0.000 0.976 26 Y HN -0.774 7.628 8.280 0.204 0.000 0.520 27 Q N -3.334 116.417 119.800 -0.081 0.000 2.119 27 Q HA -0.283 3.884 4.340 -0.290 0.000 0.201 27 Q C 2.557 178.479 176.000 -0.130 0.000 0.972 27 Q CA 2.664 58.377 55.803 -0.151 0.000 0.847 27 Q CB -0.305 28.419 28.738 -0.023 0.000 0.903 27 Q HN -0.472 7.828 8.270 0.076 0.016 0.433 28 I N -0.343 120.188 120.570 -0.065 0.000 2.546 28 I HA -0.385 3.770 4.170 -0.025 0.000 0.255 28 I C 1.817 177.912 176.117 -0.036 0.000 1.163 28 I CA 3.131 64.412 61.300 -0.031 0.000 1.457 28 I CB -0.092 37.911 38.000 0.005 0.000 1.092 28 I HN -0.501 7.567 8.210 -0.035 0.121 0.434 29 I N -0.098 120.432 120.570 -0.067 0.000 2.233 29 I HA -0.503 3.684 4.170 0.028 0.000 0.243 29 I C 1.774 177.846 176.117 -0.076 0.000 1.093 29 I CA 3.972 65.252 61.300 -0.033 0.000 1.380 29 I CB -0.008 37.994 38.000 0.002 0.000 1.067 29 I HN -0.376 7.654 8.210 -0.091 0.125 0.413 30 E N -1.446 118.626 120.200 -0.212 0.000 2.204 30 E HA -0.461 3.813 4.350 -0.126 0.000 0.195 30 E C 1.439 177.983 176.600 -0.095 0.000 0.990 30 E CA 2.730 59.017 56.400 -0.188 0.000 0.821 30 E CB -0.720 28.780 29.700 -0.332 0.000 0.750 30 E HN -0.556 7.597 8.360 -0.345 0.000 0.477 31 D N -0.720 119.631 120.400 -0.081 0.000 2.144 31 D HA -0.222 4.394 4.640 -0.039 0.000 0.200 31 D C 1.369 177.661 176.300 -0.014 0.000 0.978 31 D CA 2.389 56.365 54.000 -0.039 0.000 0.833 31 D CB 0.028 40.810 40.800 -0.029 0.000 0.961 31 D HN -0.506 7.686 8.370 -0.104 0.116 0.470 32 A N -1.641 121.179 122.820 -0.001 0.000 1.948 32 A HA -0.219 4.115 4.320 0.024 0.000 0.220 32 A C -0.105 177.489 177.584 0.017 0.000 1.177 32 A CA 1.512 53.563 52.037 0.022 0.000 0.636 32 A CB 0.277 19.307 19.000 0.049 0.000 0.815 32 A HN -0.698 7.338 8.150 -0.007 0.110 0.449 33 G N -2.920 105.886 108.800 0.009 0.000 2.660 33 G HA2 -0.316 3.645 3.960 0.002 0.000 0.215 33 G HA3 -0.316 3.648 3.960 0.007 0.000 0.215 33 G C -0.258 174.654 174.900 0.020 0.000 1.345 33 G CA -0.350 44.756 45.100 0.009 0.000 0.877 33 G HN -0.978 7.301 8.290 0.001 0.012 0.549 34 N N 0.332 119.042 118.700 0.016 0.000 2.060 34 N HA -0.381 4.373 4.740 0.023 0.000 0.195 34 N C 1.713 177.236 175.510 0.022 0.000 1.028 34 N CA 2.485 55.546 53.050 0.018 0.000 0.861 34 N CB -0.264 38.230 38.487 0.010 0.000 1.029 34 N HN 0.358 8.745 8.380 0.011 0.000 0.428 35 K N -0.731 119.681 120.400 0.019 0.000 2.127 35 K HA -0.244 4.083 4.320 0.012 0.000 0.208 35 K C 0.788 177.409 176.600 0.035 0.000 1.047 35 K CA 1.402 57.701 56.287 0.019 0.000 0.927 35 K CB 0.085 32.594 32.500 0.015 0.000 0.716 35 K HN -0.130 8.125 8.250 0.015 0.004 0.450 36 G N -3.364 105.465 108.800 0.049 0.000 2.660 36 G HA2 -0.330 3.727 3.960 0.085 0.000 0.247 36 G HA3 -0.330 3.679 3.960 0.081 0.000 0.247 36 G C -2.200 172.764 174.900 0.106 0.000 1.328 36 G CA -0.609 44.539 45.100 0.080 0.000 0.884 36 G HN -0.374 7.823 8.290 0.041 0.118 0.531 37 I N -2.732 117.938 120.570 0.166 0.000 2.913 37 I HA 0.372 4.654 4.170 0.187 0.000 0.302 37 I C -2.020 174.305 176.117 0.347 0.000 1.246 37 I CA -2.801 58.628 61.300 0.214 0.000 1.010 37 I CB 3.600 41.706 38.000 0.176 0.000 1.259 37 I HN -0.320 8.003 8.210 0.188 0.000 0.434 38 W N 5.632 127.009 121.300 0.128 0.000 2.315 38 W HA 0.389 5.291 4.660 0.161 -0.146 0.316 38 W C 0.854 177.479 176.519 0.177 0.000 1.211 38 W CA -1.155 56.280 57.345 0.150 0.000 1.201 38 W CB 1.044 30.573 29.460 0.115 0.000 1.184 38 W HN 0.198 8.629 8.180 0.418 0.000 0.544 39 S N 6.443 122.131 115.700 -0.020 0.000 2.400 39 S HA -0.519 3.905 4.470 -0.077 0.000 0.234 39 S C 1.792 176.224 174.600 -0.280 0.000 1.049 39 S CA 4.247 62.349 58.200 -0.164 0.000 1.039 39 S CB 0.072 63.155 63.200 -0.195 0.000 0.856 39 S HN -0.163 8.183 8.310 0.060 0.000 0.465 40 R N -0.131 120.068 120.500 -0.501 0.000 2.064 40 R HA -0.326 3.786 4.340 -0.380 0.000 0.228 40 R C 1.604 178.008 176.300 0.173 0.000 1.144 40 R CA 3.735 59.662 56.100 -0.290 0.000 0.932 40 R CB -0.985 29.079 30.300 -0.393 0.000 0.833 40 R HN 0.340 7.996 8.270 -0.992 0.019 0.429 41 D N -1.923 118.739 120.400 0.437 0.000 2.276 41 D HA -0.265 4.722 4.640 0.577 0.000 0.200 41 D C 2.382 178.919 176.300 0.396 0.000 1.004 41 D CA 3.293 57.586 54.000 0.487 0.000 0.898 41 D CB -1.008 39.987 40.800 0.326 0.000 0.906 41 D HN 0.062 8.700 8.370 0.447 0.000 0.457 42 V N -1.262 118.754 119.914 0.170 0.000 2.302 42 V HA -0.483 3.692 4.120 0.092 0.000 0.243 42 V C 1.550 177.631 176.094 -0.022 0.000 1.036 42 V CA 4.003 66.338 62.300 0.058 0.000 1.020 42 V CB -0.495 31.311 31.823 -0.028 0.000 0.657 42 V HN -0.495 7.605 8.190 0.113 0.158 0.453 43 R N -0.549 119.835 120.500 -0.194 0.000 2.190 43 R HA -0.416 3.886 4.340 -0.234 -0.102 0.255 43 R C 2.944 179.067 176.300 -0.295 0.000 1.143 43 R CA 3.578 59.473 56.100 -0.342 0.000 0.965 43 R CB -0.423 29.526 30.300 -0.584 0.000 0.889 43 R HN -0.327 7.754 8.270 -0.204 0.066 0.448 44 Y N -4.141 116.148 120.300 -0.018 0.000 2.153 44 Y HA -0.329 4.217 4.550 -0.007 0.000 0.289 44 Y C 2.420 178.318 175.900 -0.003 0.000 1.127 44 Y CA 2.322 60.420 58.100 -0.004 0.000 1.131 44 Y CB -0.600 37.866 38.460 0.011 0.000 0.995 44 Y HN -0.827 7.214 8.280 -0.386 0.008 0.505 45 K N -1.228 119.289 120.400 0.194 0.000 1.978 45 K HA -0.303 4.074 4.320 0.096 0.000 0.214 45 K C 2.223 178.852 176.600 0.048 0.000 1.049 45 K CA 1.998 58.346 56.287 0.101 0.000 0.939 45 K CB -0.570 31.982 32.500 0.088 0.000 0.721 45 K HN -0.819 7.594 8.250 0.273 0.000 0.441 46 S N -3.131 112.582 115.700 0.021 0.000 2.500 46 S HA -0.243 4.230 4.470 0.004 0.000 0.239 46 S C -0.390 174.201 174.600 -0.014 0.000 0.989 46 S CA 0.897 59.094 58.200 -0.005 0.000 0.951 46 S CB 0.022 63.204 63.200 -0.029 0.000 0.759 46 S HN 0.124 8.345 8.310 0.024 0.104 0.523 47 N N -1.448 117.245 118.700 -0.011 0.000 2.708 47 N HA -0.324 4.517 4.740 -0.015 -0.110 0.249 47 N C -1.469 174.015 175.510 -0.043 0.000 1.097 47 N CA 1.242 54.281 53.050 -0.017 0.000 0.710 47 N CB -0.751 37.737 38.487 0.002 0.000 1.032 47 N HN -0.636 7.534 8.380 0.006 0.213 0.551 48 L N -3.011 118.170 121.223 -0.070 0.000 2.319 48 L HA 0.548 4.851 4.340 -0.061 0.000 0.267 48 L C -2.119 174.685 176.870 -0.110 0.000 1.011 48 L CA -3.460 51.334 54.840 -0.077 0.000 0.818 48 L CB 2.433 44.450 42.059 -0.070 0.000 1.316 48 L HN -0.799 7.358 8.230 -0.082 0.024 0.432 49 P HA 0.045 4.392 4.420 -0.121 0.000 0.272 49 P C 0.279 177.505 177.300 -0.123 0.000 1.230 49 P CA -0.779 62.257 63.100 -0.107 0.000 0.788 49 P CB 0.749 32.402 31.700 -0.077 0.000 0.949 50 L N 1.665 122.807 121.223 -0.137 0.000 1.997 50 L HA -0.345 3.890 4.340 -0.175 0.000 0.216 50 L C 1.398 178.200 176.870 -0.114 0.000 1.074 50 L CA 4.317 59.071 54.840 -0.143 0.000 0.763 50 L CB -0.993 40.986 42.059 -0.133 0.000 0.890 50 L HN 0.390 8.539 8.230 -0.135 0.000 0.434 51 T N -1.947 112.553 114.554 -0.089 0.000 2.822 51 T HA -0.382 3.927 4.350 -0.069 0.000 0.270 51 T C 2.599 177.254 174.700 -0.075 0.000 1.064 51 T CA 4.172 66.229 62.100 -0.072 0.000 1.131 51 T CB -0.678 68.156 68.868 -0.057 0.000 0.858 51 T HN 0.060 8.250 8.240 -0.085 0.000 0.483 52 E N 0.497 120.647 120.200 -0.084 0.000 2.102 52 E HA -0.081 4.227 4.350 -0.069 0.000 0.190 52 E C 2.277 178.817 176.600 -0.101 0.000 0.971 52 E CA 2.289 58.641 56.400 -0.081 0.000 0.821 52 E CB -0.099 29.557 29.700 -0.073 0.000 0.777 52 E HN -0.081 8.045 8.360 -0.090 0.181 0.460 53 I N 1.070 121.565 120.570 -0.125 0.000 2.394 53 I HA -0.469 3.610 4.170 -0.151 0.000 0.251 53 I C 2.020 178.028 176.117 -0.182 0.000 1.136 53 I CA 3.005 64.209 61.300 -0.160 0.000 1.425 53 I CB -0.434 37.453 38.000 -0.187 0.000 1.079 53 I HN 0.188 8.243 8.210 -0.127 0.079 0.425 54 N N -0.003 118.611 118.700 -0.144 0.000 2.080 54 N HA -0.371 4.283 4.740 -0.142 0.000 0.189 54 N C 1.807 177.253 175.510 -0.106 0.000 1.036 54 N CA 3.854 56.831 53.050 -0.122 0.000 0.846 54 N CB 0.218 38.655 38.487 -0.083 0.000 1.015 54 N HN 0.304 8.587 8.380 -0.127 0.021 0.423 55 K N 0.243 120.591 120.400 -0.087 0.000 2.097 55 K HA -0.236 4.049 4.320 -0.058 0.000 0.205 55 K C 2.212 178.763 176.600 -0.081 0.000 1.050 55 K CA 2.850 59.095 56.287 -0.070 0.000 0.938 55 K CB -0.228 32.238 32.500 -0.057 0.000 0.718 55 K HN -0.819 7.380 8.250 -0.085 0.000 0.442 56 I N 0.624 121.135 120.570 -0.098 0.000 2.133 56 I HA -0.451 3.675 4.170 -0.074 0.000 0.238 56 I C 1.687 177.726 176.117 -0.130 0.000 1.074 56 I CA 4.321 65.563 61.300 -0.096 0.000 1.342 56 I CB 0.010 37.956 38.000 -0.089 0.000 1.053 56 I HN 0.001 8.150 8.210 -0.102 0.000 0.404 57 L N -1.744 119.343 121.223 -0.226 0.000 2.051 57 L HA -0.517 3.609 4.340 -0.357 0.000 0.214 57 L C 2.355 179.085 176.870 -0.233 0.000 1.076 57 L CA 3.159 57.757 54.840 -0.404 0.000 0.758 57 L CB -0.664 40.892 42.059 -0.838 0.000 0.890 57 L HN -0.055 7.922 8.230 -0.228 0.116 0.433 58 K N -1.237 119.088 120.400 -0.127 0.000 1.991 58 K HA -0.269 4.234 4.320 0.046 -0.156 0.207 58 K C 2.301 178.880 176.600 -0.035 0.000 1.045 58 K CA 2.354 58.626 56.287 -0.024 0.000 0.937 58 K CB -0.112 32.379 32.500 -0.015 0.000 0.720 58 K HN -0.488 7.665 8.250 -0.143 0.011 0.438 59 N N -0.271 118.398 118.700 -0.052 0.000 2.073 59 N HA -0.367 4.344 4.740 -0.049 0.000 0.199 59 N C 2.836 178.309 175.510 -0.062 0.000 1.023 59 N CA 3.182 56.200 53.050 -0.054 0.000 0.880 59 N CB -0.091 38.361 38.487 -0.058 0.000 1.052 59 N HN -0.155 8.189 8.380 -0.060 0.000 0.449 60 L N -1.174 120.013 121.223 -0.059 0.000 2.013 60 L HA -0.354 3.923 4.340 -0.106 0.000 0.212 60 L C 1.984 178.819 176.870 -0.058 0.000 1.073 60 L CA 3.500 58.303 54.840 -0.061 0.000 0.753 60 L CB -0.457 41.605 42.059 0.004 0.000 0.890 60 L HN -0.133 8.066 8.230 -0.059 -0.004 0.432 61 E N -3.020 117.163 120.200 -0.028 0.000 2.331 61 E HA -0.289 4.258 4.350 -0.098 -0.257 0.199 61 E C 2.111 178.623 176.600 -0.147 0.000 1.008 61 E CA 2.180 58.539 56.400 -0.069 0.000 0.843 61 E CB -0.427 29.283 29.700 0.016 0.000 0.761 61 E HN -0.111 8.165 8.360 -0.004 0.082 0.507 62 S N -2.038 113.600 115.700 -0.103 0.000 2.470 62 S HA -0.010 4.394 4.470 -0.110 0.000 0.222 62 S C 0.491 175.029 174.600 -0.103 0.000 1.024 62 S CA 1.527 59.667 58.200 -0.099 0.000 0.931 62 S CB 0.260 63.421 63.200 -0.065 0.000 0.791 62 S HN -0.112 7.937 8.310 -0.078 0.214 0.513 63 K N -0.891 119.446 120.400 -0.105 0.000 2.476 63 K HA -0.021 4.256 4.320 -0.072 0.000 0.196 63 K C -1.088 175.465 176.600 -0.078 0.000 1.025 63 K CA -0.057 56.174 56.287 -0.092 0.000 1.138 63 K CB 0.134 32.565 32.500 -0.116 0.000 0.860 63 K HN -0.488 7.570 8.250 -0.106 0.129 0.515 64 K N -5.819 114.498 120.400 -0.138 0.000 3.069 64 K HA -0.319 3.642 4.320 -0.599 0.000 0.267 64 K C -0.297 176.377 176.600 0.123 0.000 1.082 64 K CA 1.415 57.634 56.287 -0.114 0.000 0.782 64 K CB -2.820 29.760 32.500 0.134 0.000 1.230 64 K HN -0.234 7.790 8.250 -0.196 0.108 0.488 65 L N -5.858 115.380 121.223 0.025 0.000 2.286 65 L HA -0.015 4.434 4.340 0.181 0.000 0.203 65 L C 0.456 177.520 176.870 0.322 0.000 1.068 65 L CA 1.014 55.932 54.840 0.130 0.000 0.811 65 L CB 1.466 43.420 42.059 -0.175 0.000 0.989 65 L HN -0.760 7.400 8.230 -0.072 0.027 0.467 66 I N -9.738 110.959 120.570 0.212 0.000 3.343 66 I HA 0.657 5.094 4.170 0.328 -0.071 0.315 66 I C -2.296 173.914 176.117 0.155 0.000 1.153 66 I CA -2.445 59.012 61.300 0.261 0.000 0.952 66 I CB 4.369 42.541 38.000 0.288 0.000 1.287 66 I HN -0.933 7.318 8.210 0.069 0.000 0.472 67 K N -3.334 117.195 120.400 0.215 0.000 2.533 67 K HA 0.416 4.773 4.320 0.062 0.000 0.272 67 K C -2.585 174.054 176.600 0.065 0.000 0.985 67 K CA -1.725 54.645 56.287 0.138 0.000 0.876 67 K CB 3.672 36.315 32.500 0.237 0.000 1.452 67 K HN 0.393 8.792 8.250 0.248 0.000 0.439 68 A N 0.691 123.475 122.820 -0.060 0.000 2.260 68 A HA 0.669 4.811 4.320 -0.597 -0.180 0.308 68 A C -0.743 176.746 177.584 -0.159 0.000 1.254 68 A CA -0.890 50.964 52.037 -0.304 0.000 0.874 68 A CB 0.627 19.430 19.000 -0.328 0.000 1.153 68 A HN 0.199 8.298 8.150 -0.014 0.043 0.527 69 V N 4.388 124.205 119.914 -0.161 0.000 2.864 69 V HA 0.221 4.313 4.120 -0.046 0.000 0.314 69 V C -1.802 174.255 176.094 -0.062 0.000 1.073 69 V CA -1.390 60.869 62.300 -0.067 0.000 0.956 69 V CB 4.281 36.093 31.823 -0.019 0.000 1.023 69 V HN 0.947 8.882 8.190 -0.240 0.112 0.435 70 K N 3.066 123.447 120.400 -0.033 0.000 2.323 70 K HA 0.353 4.663 4.320 -0.017 0.000 0.259 70 K C -0.876 175.713 176.600 -0.017 0.000 0.947 70 K CA -1.305 54.970 56.287 -0.020 0.000 0.819 70 K CB 1.492 33.983 32.500 -0.014 0.000 1.109 70 K HN 0.145 8.380 8.250 -0.025 0.000 0.429 71 S N 4.216 119.902 115.700 -0.023 0.000 2.589 71 S HA -0.026 4.431 4.470 -0.021 0.000 0.265 71 S C 0.852 175.436 174.600 -0.026 0.000 1.342 71 S CA -0.241 57.942 58.200 -0.028 0.000 1.005 71 S CB 0.950 64.122 63.200 -0.047 0.000 0.909 71 S HN 0.302 8.597 8.310 -0.024 0.000 0.555 72 V N 1.169 121.069 119.914 -0.025 0.000 2.439 72 V HA -0.261 3.849 4.120 -0.016 0.000 0.253 72 V C 0.229 176.308 176.094 -0.025 0.000 1.074 72 V CA 1.555 63.842 62.300 -0.021 0.000 1.076 72 V CB 0.023 31.834 31.823 -0.020 0.000 0.664 72 V HN 0.160 8.335 8.190 -0.024 0.000 0.461 73 A N -0.372 122.427 122.820 -0.035 0.000 2.540 73 A HA -0.091 4.209 4.320 -0.034 0.000 0.239 73 A C -0.713 176.853 177.584 -0.030 0.000 1.061 73 A CA 0.184 52.198 52.037 -0.039 0.000 0.758 73 A CB 0.584 19.549 19.000 -0.060 0.000 0.991 73 A HN -0.599 7.505 8.150 -0.040 0.022 0.502 74 A N 4.394 127.200 122.820 -0.023 0.000 2.840 74 A HA 0.055 4.369 4.320 -0.011 0.000 0.269 74 A C -0.728 176.849 177.584 -0.012 0.000 1.439 74 A CA -0.388 51.641 52.037 -0.014 0.000 1.083 74 A CB -0.912 18.082 19.000 -0.009 0.000 1.019 74 A HN 0.291 8.427 8.150 -0.024 0.000 0.607 75 S N -0.248 115.440 115.700 -0.020 0.000 2.509 75 S HA 0.119 4.586 4.470 -0.005 0.000 0.297 75 S C -0.838 173.769 174.600 0.012 0.000 1.118 75 S CA -0.752 57.439 58.200 -0.015 0.000 1.074 75 S CB 1.933 65.103 63.200 -0.050 0.000 1.038 75 S HN -0.618 7.569 8.310 -0.030 0.105 0.498 76 K N 4.330 124.755 120.400 0.041 0.000 2.163 76 K HA -0.139 4.222 4.320 0.068 0.000 0.267 76 K C -0.987 175.706 176.600 0.154 0.000 1.098 76 K CA 0.402 56.738 56.287 0.082 0.000 1.062 76 K CB -0.516 32.034 32.500 0.084 0.000 1.033 76 K HN 0.358 8.628 8.250 0.034 0.000 0.396 77 K N 3.318 123.816 120.400 0.163 0.000 2.430 77 K HA 0.317 4.982 4.320 0.576 0.000 0.268 77 K C -2.058 174.715 176.600 0.289 0.000 1.043 77 K CA -1.303 55.189 56.287 0.341 0.000 0.899 77 K CB 3.387 35.961 32.500 0.122 0.000 1.472 77 K HN -0.486 7.826 8.250 0.104 0.000 0.451 78 K N 0.562 121.227 120.400 0.441 0.000 2.690 78 K HA 0.153 4.498 4.320 0.042 0.000 0.264 78 K C -2.500 174.225 176.600 0.208 0.000 1.040 78 K CA -0.194 56.197 56.287 0.174 0.000 0.946 78 K CB 1.618 34.180 32.500 0.103 0.000 1.268 78 K HN 0.083 8.866 8.250 0.889 0.000 0.473 79 V N 6.292 126.223 119.914 0.028 0.000 2.612 79 V HA 0.750 5.263 4.120 0.308 -0.209 0.301 79 V C -0.978 175.011 176.094 -0.176 0.000 1.046 79 V CA -1.608 60.741 62.300 0.082 0.000 0.946 79 V CB 1.691 33.563 31.823 0.082 0.000 1.003 79 V HN 0.286 8.452 8.190 -0.039 0.000 0.459 80 Y N 4.183 124.552 120.300 0.116 0.000 2.331 80 Y HA 0.802 5.621 4.550 0.087 -0.218 0.334 80 Y C -0.439 175.510 175.900 0.083 0.000 0.960 80 Y CA -1.640 56.514 58.100 0.089 0.000 1.130 80 Y CB 2.519 41.023 38.460 0.074 0.000 1.164 80 Y HN 0.720 9.106 8.280 0.353 0.106 0.458 81 M N -0.399 119.319 119.600 0.196 0.000 2.593 81 M HA 0.580 5.139 4.480 0.132 0.000 0.290 81 M C -1.726 174.675 176.300 0.169 0.000 1.244 81 M CA -1.798 53.590 55.300 0.145 0.000 0.857 81 M CB 4.798 37.455 32.600 0.096 0.000 1.738 81 M HN 0.232 8.625 8.290 0.172 0.000 0.461 82 L N 0.107 121.411 121.223 0.135 0.000 2.613 82 L HA -0.385 4.225 4.340 0.234 -0.130 0.304 82 L C 0.375 177.386 176.870 0.236 0.000 1.266 82 L CA 1.557 56.504 54.840 0.178 0.000 0.868 82 L CB -0.088 42.037 42.059 0.109 0.000 1.111 82 L HN 0.374 8.657 8.230 0.088 0.000 0.515 83 Y N 3.041 123.411 120.300 0.116 0.000 2.420 83 Y HA -0.134 4.461 4.550 0.075 0.000 0.292 83 Y C 0.141 176.078 175.900 0.062 0.000 1.119 83 Y CA 1.072 59.223 58.100 0.084 0.000 1.229 83 Y CB 1.015 39.525 38.460 0.084 0.000 1.026 83 Y HN 0.561 8.980 8.280 0.379 0.088 0.554 84 N N -2.379 116.339 118.700 0.030 0.000 2.188 84 N HA -0.231 4.409 4.740 -0.166 0.000 0.184 84 N C -0.379 175.087 175.510 -0.074 0.000 1.018 84 N CA 2.244 55.254 53.050 -0.067 0.000 0.858 84 N CB 0.128 38.622 38.487 0.012 0.000 0.989 84 N HN -0.047 8.393 8.380 0.146 0.028 0.426 85 L N -1.514 119.700 121.223 -0.015 0.000 2.499 85 L HA -0.143 4.188 4.340 -0.014 0.000 0.281 85 L C 0.333 177.181 176.870 -0.037 0.000 1.234 85 L CA 0.828 55.661 54.840 -0.012 0.000 0.839 85 L CB 0.872 42.943 42.059 0.020 0.000 1.104 85 L HN -0.497 7.737 8.230 0.029 0.013 0.500 86 S N 0.117 115.800 115.700 -0.029 0.000 2.425 86 S HA -0.073 4.364 4.470 -0.055 0.000 0.225 86 S C 1.046 175.639 174.600 -0.013 0.000 1.024 86 S CA 1.266 59.446 58.200 -0.033 0.000 0.951 86 S CB 0.402 63.586 63.200 -0.027 0.000 0.796 86 S HN 0.274 8.573 8.310 -0.020 0.000 0.498 87 G N 1.741 110.541 108.800 -0.001 0.000 2.568 87 G HA2 -0.174 3.794 3.960 0.013 0.000 0.222 87 G HA3 -0.174 3.793 3.960 0.012 0.000 0.222 87 G C -2.515 172.387 174.900 0.002 0.000 1.321 87 G CA -0.608 44.497 45.100 0.008 0.000 0.893 87 G HN -0.544 7.745 8.290 -0.001 0.000 0.569 88 P HA 0.136 4.555 4.420 -0.001 0.000 0.271 88 P C -1.292 176.007 177.300 -0.002 0.000 1.218 88 P CA 0.017 63.117 63.100 -0.000 0.000 0.780 88 P CB 0.920 32.620 31.700 -0.001 0.000 0.901 89 S N 0.829 116.527 115.700 -0.003 0.000 2.747 89 S HA 0.174 4.642 4.470 -0.003 0.000 0.300 89 S C 0.091 174.689 174.600 -0.003 0.000 1.121 89 S CA -0.646 57.552 58.200 -0.003 0.000 0.995 89 S CB 0.527 63.724 63.200 -0.004 0.000 1.113 89 S HN -0.075 8.233 8.310 -0.003 0.000 0.547 90 S N -0.179 115.519 115.700 -0.003 0.000 2.681 90 S HA 0.619 5.088 4.470 -0.002 0.000 0.270 90 S C -0.411 174.187 174.600 -0.003 0.000 1.209 90 S CA 0.225 58.423 58.200 -0.003 0.000 0.988 90 S CB 0.910 64.109 63.200 -0.002 0.000 1.006 90 S HN 0.464 8.772 8.310 -0.003 0.000 0.558 91 G N 0.000 108.798 108.800 -0.003 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 91 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 91 G HN 0.000 8.288 8.290 -0.003 0.000 0.925