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 3i9h_1_A DATA FIRST_RESID 2 DATA SEQUENCE KAVTFYEDIN YGGASVSLQP GNYTLSQLNT AKIPNDWMTS LKVPSGWTVD DATA SEQUENCE VYENDNFTGT KWTYTSDTPW VGNDANDKMT SVKIYST 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.481 176.600 -0.198 0.000 0.988 2 K CA 0.000 56.184 56.287 -0.173 0.000 0.838 2 K CB 0.000 32.349 32.500 -0.252 0.000 1.064 3 A N 1.039 123.643 122.820 -0.361 0.000 2.540 3 A HA 0.620 4.940 4.320 0.000 0.000 0.291 3 A C -1.637 175.759 177.584 -0.313 0.000 1.083 3 A CA -0.786 51.108 52.037 -0.239 0.000 0.650 3 A CB 1.463 20.450 19.000 -0.022 0.000 1.292 3 A HN 0.392 nan 8.150 nan 0.000 0.435 4 V N 1.193 121.027 119.914 -0.133 0.000 2.439 4 V HA 0.604 4.724 4.120 0.000 0.000 0.282 4 V C -0.047 175.827 176.094 -0.367 0.000 1.039 4 V CA -0.055 62.090 62.300 -0.259 0.000 0.913 4 V CB 1.380 33.086 31.823 -0.196 0.000 0.983 4 V HN 0.845 nan 8.190 nan 0.000 0.460 5 T N 5.797 120.098 114.554 -0.421 0.000 2.786 5 T HA 0.603 4.953 4.350 0.000 0.000 0.283 5 T C -0.647 173.769 174.700 -0.473 0.000 0.992 5 T CA -0.115 61.750 62.100 -0.392 0.000 0.954 5 T CB 0.495 69.173 68.868 -0.317 0.000 0.934 5 T HN 0.276 nan 8.240 nan 0.000 0.440 6 F N 2.555 122.435 119.950 -0.118 0.000 2.404 6 F HA 0.574 5.102 4.527 0.000 0.000 0.339 6 F C -0.123 175.611 175.800 -0.109 0.000 1.105 6 F CA -0.953 57.069 58.000 0.037 0.000 1.087 6 F CB 0.808 39.945 39.000 0.228 0.000 1.143 6 F HN 0.474 nan 8.300 nan 0.000 0.491 7 Y N 0.592 120.967 120.300 0.126 0.000 2.468 7 Y HA 0.223 4.773 4.550 0.000 0.000 0.342 7 Y C 1.257 176.766 175.900 -0.652 0.000 1.021 7 Y CA -1.032 57.014 58.100 -0.089 0.000 1.079 7 Y CB 1.493 39.956 38.460 0.006 0.000 1.226 7 Y HN 0.693 nan 8.280 nan 0.000 0.460 8 E N 0.717 120.510 120.200 -0.679 0.000 2.072 8 E HA -0.118 4.232 4.350 0.000 0.000 0.191 8 E C -0.480 175.784 176.600 -0.561 0.000 0.985 8 E CA 1.125 56.821 56.400 -1.174 0.000 0.801 8 E CB 0.263 29.661 29.700 -0.504 0.000 0.750 8 E HN 0.677 nan 8.360 nan 0.000 0.452 9 D N -0.083 120.165 120.400 -0.254 0.000 2.449 9 D HA 0.225 4.865 4.640 0.000 0.000 0.250 9 D C -0.126 176.057 176.300 -0.195 0.000 1.050 9 D CA -0.671 53.209 54.000 -0.199 0.000 1.024 9 D CB 1.303 42.012 40.800 -0.151 0.000 1.218 9 D HN 0.124 nan 8.370 nan 0.000 0.566 10 I N 0.142 120.566 120.570 -0.243 0.000 2.836 10 I HA -0.071 4.099 4.170 0.000 0.000 0.285 10 I C 0.303 176.197 176.117 -0.371 0.000 1.174 10 I CA 0.254 61.370 61.300 -0.308 0.000 1.405 10 I CB -0.087 37.616 38.000 -0.496 0.000 1.385 10 I HN 0.498 nan 8.210 nan 0.000 0.594 11 N N 5.107 123.492 118.700 -0.524 0.000 2.747 11 N HA -0.269 4.471 4.740 0.000 0.000 0.249 11 N C -0.773 174.341 175.510 -0.659 0.000 1.107 11 N CA 0.786 53.444 53.050 -0.652 0.000 0.707 11 N CB -1.391 36.884 38.487 -0.354 0.000 1.054 11 N HN 0.712 nan 8.380 nan 0.000 0.555 12 Y N -3.780 116.243 120.300 -0.461 0.000 3.589 12 Y HA -0.265 4.285 4.550 0.000 0.000 0.218 12 Y C 1.210 176.812 175.900 -0.497 0.000 1.234 12 Y CA 0.185 57.672 58.100 -1.020 0.000 1.576 12 Y CB -1.994 35.658 38.460 -1.348 0.000 1.487 12 Y HN 0.385 nan 8.280 nan 0.000 0.616 13 G N -0.318 108.403 108.800 -0.132 0.000 2.552 13 G HA2 0.695 4.655 3.960 0.000 0.000 0.318 13 G HA3 0.695 4.655 3.960 0.000 0.000 0.318 13 G C 0.577 175.521 174.900 0.073 0.000 1.240 13 G CA 0.188 45.278 45.100 -0.015 0.000 1.002 13 G HN 1.111 nan 8.290 nan 0.000 0.493 14 G N -0.916 107.924 108.800 0.067 0.000 2.645 14 G HA2 0.313 4.273 3.960 0.000 0.000 0.246 14 G HA3 0.313 4.273 3.960 0.000 0.000 0.246 14 G C 0.583 175.585 174.900 0.170 0.000 1.322 14 G CA 0.212 45.364 45.100 0.085 0.000 0.898 14 G HN 2.076 nan 8.290 nan 0.000 0.573 15 A N -0.277 122.672 122.820 0.215 0.000 2.445 15 A HA 0.695 5.015 4.320 0.000 0.000 0.242 15 A C 0.903 178.698 177.584 0.353 0.000 1.075 15 A CA 1.430 53.647 52.037 0.300 0.000 0.777 15 A CB 0.118 19.361 19.000 0.406 0.000 1.013 15 A HN 2.477 nan 8.150 nan 0.000 0.493 16 S N 0.122 115.953 115.700 0.217 0.000 2.549 16 S HA 0.753 5.223 4.470 0.000 0.000 0.280 16 S C -1.036 173.587 174.600 0.038 0.000 1.109 16 S CA -0.655 57.563 58.200 0.029 0.000 0.905 16 S CB 1.648 64.626 63.200 -0.370 0.000 1.081 16 S HN 1.066 nan 8.310 nan 0.000 0.477 17 V N 1.607 121.547 119.914 0.044 0.000 2.808 17 V HA 0.619 4.739 4.120 0.000 0.000 0.308 17 V C -0.490 175.634 176.094 0.050 0.000 1.099 17 V CA -0.581 61.742 62.300 0.038 0.000 0.920 17 V CB 2.284 34.122 31.823 0.025 0.000 1.014 17 V HN 1.016 nan 8.190 nan 0.000 0.425 18 S N 5.098 120.801 115.700 0.005 0.000 2.489 18 S HA 0.811 5.281 4.470 0.000 0.000 0.291 18 S C -0.654 173.973 174.600 0.045 0.000 1.151 18 S CA -0.505 57.694 58.200 -0.002 0.000 1.082 18 S CB 1.040 64.216 63.200 -0.040 0.000 1.019 18 S HN 0.497 nan 8.310 nan 0.000 0.492 19 L N 2.444 123.717 121.223 0.083 0.000 2.388 19 L HA 0.510 4.850 4.340 0.000 0.000 0.264 19 L C -0.074 176.912 176.870 0.193 0.000 0.998 19 L CA -0.996 53.892 54.840 0.078 0.000 0.817 19 L CB 1.727 43.749 42.059 -0.060 0.000 1.338 19 L HN 0.438 nan 8.230 nan 0.000 0.414 20 Q N 1.103 121.054 119.800 0.252 0.000 2.189 20 Q HA 0.444 4.784 4.340 0.000 0.000 0.193 20 Q C -2.269 173.943 176.000 0.354 0.000 1.034 20 Q CA -1.699 54.302 55.803 0.330 0.000 1.062 20 Q CB 0.408 29.292 28.738 0.244 0.000 1.118 20 Q HN 0.284 nan 8.270 nan 0.000 0.569 21 P HA 0.299 nan 4.420 nan 0.000 0.269 21 P C -0.562 176.774 177.300 0.059 0.000 1.215 21 P CA 0.381 63.487 63.100 0.010 0.000 0.780 21 P CB 0.515 32.059 31.700 -0.261 0.000 0.898 22 G N 1.176 109.947 108.800 -0.048 0.000 2.341 22 G HA2 0.137 4.097 3.960 0.000 0.000 0.293 22 G HA3 0.137 4.097 3.960 0.000 0.000 0.293 22 G C -1.959 172.720 174.900 -0.368 0.000 1.298 22 G CA -0.712 44.209 45.100 -0.298 0.000 0.868 22 G HN 0.406 nan 8.290 nan 0.000 0.540 23 N N 0.359 118.733 118.700 -0.543 0.000 2.569 23 N HA 0.435 5.175 4.740 0.000 0.000 0.254 23 N C -1.619 173.814 175.510 -0.129 0.000 1.004 23 N CA -0.254 52.602 53.050 -0.323 0.000 0.904 23 N CB 1.330 39.497 38.487 -0.534 0.000 1.165 23 N HN 0.411 nan 8.380 nan 0.000 0.513 24 Y N 0.462 120.952 120.300 0.316 0.000 2.335 24 Y HA 0.261 4.811 4.550 0.000 0.000 0.339 24 Y C 1.620 177.591 175.900 0.118 0.000 0.987 24 Y CA -0.805 57.417 58.100 0.203 0.000 1.140 24 Y CB 0.957 39.475 38.460 0.097 0.000 1.173 24 Y HN 0.303 nan 8.280 nan 0.000 0.486 25 T N -0.586 114.024 114.554 0.093 0.000 2.810 25 T HA 0.167 4.517 4.350 0.000 0.000 0.277 25 T C 1.065 175.722 174.700 -0.072 0.000 0.973 25 T CA -0.748 61.258 62.100 -0.156 0.000 0.949 25 T CB 0.813 69.591 68.868 -0.151 0.000 1.075 25 T HN 0.598 nan 8.240 nan 0.000 0.537 26 L N 1.294 122.448 121.223 -0.116 0.000 1.989 26 L HA -0.080 4.260 4.340 0.000 0.000 0.211 26 L C 2.798 179.634 176.870 -0.057 0.000 1.071 26 L CA 2.757 57.552 54.840 -0.075 0.000 0.749 26 L CB -1.362 40.653 42.059 -0.074 0.000 0.890 26 L HN 0.952 nan 8.230 nan 0.000 0.431 27 S N -1.508 114.162 115.700 -0.050 0.000 2.400 27 S HA -0.278 4.192 4.470 0.000 0.000 0.232 27 S C 1.905 176.493 174.600 -0.020 0.000 1.025 27 S CA 1.404 59.582 58.200 -0.037 0.000 0.993 27 S CB -0.713 62.468 63.200 -0.032 0.000 0.808 27 S HN 0.683 nan 8.310 nan 0.000 0.478 28 Q N 0.746 120.552 119.800 0.009 0.000 2.123 28 Q HA 0.169 4.509 4.340 0.000 0.000 0.199 28 Q C 2.272 178.301 176.000 0.048 0.000 0.966 28 Q CA 1.256 57.098 55.803 0.064 0.000 0.845 28 Q CB -0.372 28.451 28.738 0.142 0.000 0.907 28 Q HN 0.537 nan 8.270 nan 0.000 0.439 29 L N 0.584 121.807 121.223 0.000 0.000 2.017 29 L HA -0.218 4.122 4.340 0.000 0.000 0.208 29 L C 1.887 178.670 176.870 -0.143 0.000 1.073 29 L CA 0.886 55.663 54.840 -0.104 0.000 0.745 29 L CB -0.512 41.460 42.059 -0.146 0.000 0.894 29 L HN 0.279 nan 8.230 nan 0.000 0.432 30 N N -0.453 118.174 118.700 -0.120 0.000 2.094 30 N HA -0.174 4.566 4.740 0.000 0.000 0.191 30 N C 1.788 177.234 175.510 -0.106 0.000 1.023 30 N CA 1.886 54.858 53.050 -0.131 0.000 0.857 30 N CB -0.676 37.754 38.487 -0.095 0.000 1.013 30 N HN 0.254 nan 8.380 nan 0.000 0.426 31 T N 0.312 114.827 114.554 -0.065 0.000 2.833 31 T HA -0.012 4.338 4.350 0.000 0.000 0.269 31 T C 1.597 176.265 174.700 -0.053 0.000 1.054 31 T CA 1.204 63.278 62.100 -0.044 0.000 1.135 31 T CB -0.246 68.615 68.868 -0.011 0.000 0.869 31 T HN 0.361 nan 8.240 nan 0.000 0.466 32 A N 0.657 123.436 122.820 -0.069 0.000 2.259 32 A HA 0.158 4.478 4.320 0.000 0.000 0.208 32 A C 0.899 178.402 177.584 -0.135 0.000 1.201 32 A CA 0.279 52.266 52.037 -0.084 0.000 0.824 32 A CB -0.140 18.800 19.000 -0.101 0.000 0.838 32 A HN 0.310 nan 8.150 nan 0.000 0.485 33 K N -1.971 118.331 120.400 -0.163 0.000 3.423 33 K HA -0.155 4.165 4.320 0.000 0.000 0.306 33 K C -0.339 176.021 176.600 -0.400 0.000 1.331 33 K CA 0.886 57.044 56.287 -0.216 0.000 0.905 33 K CB -2.578 29.831 32.500 -0.151 0.000 1.332 33 K HN 0.573 nan 8.250 nan 0.000 0.473 34 I N 3.504 123.804 120.570 -0.450 0.000 2.306 34 I HA 0.173 4.343 4.170 0.000 0.000 0.288 34 I C -1.691 174.061 176.117 -0.607 0.000 1.036 34 I CA -2.024 58.826 61.300 -0.750 0.000 1.221 34 I CB 1.350 39.017 38.000 -0.556 0.000 1.385 34 I HN -0.147 nan 8.210 nan 0.000 0.472 35 P HA 0.084 nan 4.420 nan 0.000 0.276 35 P C -0.691 176.504 177.300 -0.176 0.000 1.261 35 P CA -0.541 62.330 63.100 -0.382 0.000 0.800 35 P CB 0.738 32.231 31.700 -0.345 0.000 1.066 36 N N 0.814 119.478 118.700 -0.059 0.000 2.482 36 N HA -0.020 4.720 4.740 0.000 0.000 0.260 36 N C -0.285 175.293 175.510 0.113 0.000 1.236 36 N CA 0.561 53.623 53.050 0.021 0.000 0.938 36 N CB -0.704 37.791 38.487 0.013 0.000 1.128 36 N HN 0.335 nan 8.380 nan 0.000 0.448 37 D N 1.218 121.699 120.400 0.135 0.000 2.810 37 D HA -0.247 4.393 4.640 0.000 0.000 0.224 37 D C 0.101 176.546 176.300 0.242 0.000 1.222 37 D CA 0.559 54.653 54.000 0.157 0.000 0.698 37 D CB -1.003 39.865 40.800 0.113 0.000 0.961 37 D HN 0.748 nan 8.370 nan 0.000 0.403 38 W N 0.366 121.672 121.300 0.010 0.000 2.576 38 W HA 0.198 4.858 4.660 0.000 0.000 0.236 38 W C 0.212 176.754 176.519 0.038 0.000 0.989 38 W CA -0.425 56.931 57.345 0.020 0.000 1.254 38 W CB 0.293 29.758 29.460 0.008 0.000 0.857 38 W HN 0.033 nan 8.180 nan 0.000 0.662 39 M N 2.591 122.336 119.600 0.242 0.000 2.217 39 M HA 0.141 4.621 4.480 0.000 0.000 0.352 39 M C 0.096 176.337 176.300 -0.098 0.000 1.376 39 M CA 1.134 56.438 55.300 0.006 0.000 1.107 39 M CB 1.340 34.077 32.600 0.229 0.000 1.723 39 M HN 0.083 nan 8.290 nan 0.000 0.461 40 T N 1.793 116.247 114.554 -0.166 0.000 2.989 40 T HA 0.150 4.500 4.350 0.000 0.000 0.250 40 T C 0.072 174.773 174.700 0.003 0.000 0.981 40 T CA 0.361 62.436 62.100 -0.041 0.000 0.980 40 T CB 0.350 69.186 68.868 -0.053 0.000 1.133 40 T HN 0.813 nan 8.240 nan 0.000 0.489 41 S N 1.306 116.999 115.700 -0.011 0.000 2.607 41 S HA 0.838 5.308 4.470 0.000 0.000 0.273 41 S C -1.586 173.137 174.600 0.204 0.000 1.148 41 S CA -1.093 57.111 58.200 0.007 0.000 0.833 41 S CB 2.117 65.210 63.200 -0.179 0.000 1.130 41 S HN 0.471 nan 8.310 nan 0.000 0.470 42 L N -1.759 119.598 121.223 0.223 0.000 2.556 42 L HA 0.718 5.058 4.340 0.000 0.000 0.257 42 L C -1.702 175.268 176.870 0.166 0.000 0.955 42 L CA -1.107 53.855 54.840 0.202 0.000 0.850 42 L CB 1.869 43.870 42.059 -0.095 0.000 1.398 42 L HN 0.660 nan 8.230 nan 0.000 0.412 43 K N 1.981 122.408 120.400 0.044 0.000 2.185 43 K HA 0.752 5.072 4.320 0.000 0.000 0.269 43 K C -1.279 175.229 176.600 -0.154 0.000 0.987 43 K CA -0.823 55.402 56.287 -0.102 0.000 0.865 43 K CB 2.594 34.977 32.500 -0.195 0.000 1.090 43 K HN 0.478 nan 8.250 nan 0.000 0.450 44 V N 4.420 124.264 119.914 -0.116 0.000 2.531 44 V HA 0.258 4.378 4.120 0.000 0.000 0.301 44 V C -2.418 173.565 176.094 -0.184 0.000 1.034 44 V CA -2.369 59.867 62.300 -0.107 0.000 0.865 44 V CB 1.608 33.461 31.823 0.049 0.000 0.995 44 V HN 0.655 nan 8.190 nan 0.000 0.424 45 P HA 0.097 nan 4.420 nan 0.000 0.263 45 P C 0.125 177.280 177.300 -0.243 0.000 1.195 45 P CA 0.088 62.859 63.100 -0.548 0.000 0.762 45 P CB 0.323 31.209 31.700 -1.357 0.000 0.799 46 S N 2.616 118.249 115.700 -0.112 0.000 2.563 46 S HA 0.284 4.754 4.470 0.000 0.000 0.294 46 S C 1.411 176.079 174.600 0.113 0.000 1.279 46 S CA 0.381 58.590 58.200 0.015 0.000 1.069 46 S CB -0.489 62.715 63.200 0.007 0.000 0.828 46 S HN 0.965 nan 8.310 nan 0.000 0.497 47 G N 2.009 110.920 108.800 0.185 0.000 2.232 47 G HA2 -0.208 3.752 3.960 0.000 0.000 0.226 47 G HA3 -0.208 3.752 3.960 0.000 0.000 0.226 47 G C -0.222 174.915 174.900 0.394 0.000 0.996 47 G CA -0.159 45.095 45.100 0.256 0.000 0.626 47 G HN 0.656 nan 8.290 nan 0.000 0.509 48 W N 1.263 122.604 121.300 0.069 0.000 2.253 48 W HA 0.748 5.408 4.660 0.000 0.000 0.348 48 W C 0.415 177.007 176.519 0.122 0.000 1.229 48 W CA 0.064 57.469 57.345 0.101 0.000 1.335 48 W CB 0.929 30.446 29.460 0.095 0.000 1.165 48 W HN 0.053 nan 8.180 nan 0.000 0.631 49 T N 1.404 116.182 114.554 0.374 0.000 2.881 49 T HA 0.530 4.880 4.350 0.000 0.000 0.290 49 T C -1.230 173.712 174.700 0.404 0.000 1.000 49 T CA -0.622 61.661 62.100 0.305 0.000 0.978 49 T CB 1.495 70.462 68.868 0.165 0.000 0.997 49 T HN 0.056 nan 8.240 nan 0.000 0.443 50 V N 3.354 123.501 119.914 0.388 0.000 2.407 50 V HA 0.396 4.516 4.120 0.000 0.000 0.291 50 V C -0.786 175.562 176.094 0.423 0.000 1.018 50 V CA -0.913 61.659 62.300 0.454 0.000 0.842 50 V CB 1.713 33.820 31.823 0.473 0.000 0.996 50 V HN 0.821 nan 8.190 nan 0.000 0.426 51 D N 3.871 124.529 120.400 0.429 0.000 2.412 51 D HA 0.380 5.021 4.640 0.000 0.000 0.224 51 D C -0.352 176.147 176.300 0.333 0.000 1.093 51 D CA -0.029 54.137 54.000 0.277 0.000 0.850 51 D CB 2.220 43.186 40.800 0.277 0.000 1.046 51 D HN 0.246 nan 8.370 nan 0.000 0.507 52 V N 3.722 123.815 119.914 0.298 0.000 2.407 52 V HA 0.219 4.339 4.120 0.000 0.000 0.278 52 V C -0.477 175.766 176.094 0.248 0.000 1.037 52 V CA -0.492 62.067 62.300 0.431 0.000 0.900 52 V CB 0.381 32.562 31.823 0.597 0.000 0.983 52 V HN 0.334 nan 8.190 nan 0.000 0.459 53 Y N 1.920 122.438 120.300 0.363 0.000 2.387 53 Y HA 0.290 4.840 4.550 0.000 0.000 0.336 53 Y C 1.259 177.328 175.900 0.281 0.000 1.067 53 Y CA -0.723 57.534 58.100 0.261 0.000 1.114 53 Y CB 1.453 40.027 38.460 0.190 0.000 1.208 53 Y HN 0.719 nan 8.280 nan 0.000 0.458 54 E N 1.593 122.015 120.200 0.369 0.000 2.077 54 E HA -0.149 4.201 4.350 0.000 0.000 0.193 54 E C -0.235 176.502 176.600 0.228 0.000 0.989 54 E CA 0.993 57.609 56.400 0.360 0.000 0.800 54 E CB 0.242 30.077 29.700 0.225 0.000 0.746 54 E HN 0.652 nan 8.360 nan 0.000 0.452 55 N N 0.613 119.419 118.700 0.177 0.000 2.592 55 N HA 0.093 4.833 4.740 0.000 0.000 0.292 55 N C -0.831 174.684 175.510 0.009 0.000 1.260 55 N CA -0.564 52.537 53.050 0.084 0.000 0.910 55 N CB 0.758 39.277 38.487 0.052 0.000 1.257 55 N HN -0.003 nan 8.380 nan 0.000 0.569 56 D N 0.241 120.604 120.400 -0.061 0.000 2.360 56 D HA 0.101 4.741 4.640 0.000 0.000 0.242 56 D C -0.010 176.104 176.300 -0.309 0.000 1.184 56 D CA 0.436 54.329 54.000 -0.179 0.000 0.930 56 D CB 0.198 40.916 40.800 -0.136 0.000 1.161 56 D HN 0.373 nan 8.370 nan 0.000 0.447 57 N N 2.016 120.364 118.700 -0.587 0.000 2.735 57 N HA -0.263 4.477 4.740 0.000 0.000 0.248 57 N C -0.262 174.824 175.510 -0.707 0.000 1.083 57 N CA 0.865 53.462 53.050 -0.754 0.000 0.703 57 N CB -1.609 36.710 38.487 -0.280 0.000 1.005 57 N HN 0.554 nan 8.380 nan 0.000 0.550 58 F N -2.497 117.221 119.950 -0.387 0.000 3.039 58 F HA -0.272 4.255 4.527 0.000 0.000 0.287 58 F C 1.068 176.549 175.800 -0.531 0.000 0.956 58 F CA 0.912 58.290 58.000 -1.035 0.000 0.971 58 F CB -2.574 35.818 39.000 -1.013 0.000 0.943 58 F HN 0.279 nan 8.300 nan 0.000 0.766 59 T N -2.169 112.359 114.554 -0.044 0.000 2.864 59 T HA 0.909 5.259 4.350 0.000 0.000 0.289 59 T C 0.435 175.251 174.700 0.194 0.000 1.082 59 T CA -0.336 61.836 62.100 0.120 0.000 1.009 59 T CB 2.022 70.909 68.868 0.032 0.000 1.234 59 T HN 1.767 nan 8.240 nan 0.000 0.526 60 G N 0.418 109.287 108.800 0.116 0.000 2.681 60 G HA2 -0.013 3.947 3.960 0.000 0.000 0.220 60 G HA3 -0.013 3.947 3.960 0.000 0.000 0.220 60 G C -0.181 174.713 174.900 -0.010 0.000 1.353 60 G CA -0.431 44.704 45.100 0.059 0.000 0.872 60 G HN 1.173 nan 8.290 nan 0.000 0.557 61 T N 1.485 115.940 114.554 -0.164 0.000 2.930 61 T HA 0.432 4.782 4.350 0.000 0.000 0.306 61 T C 0.577 174.895 174.700 -0.638 0.000 1.045 61 T CA 0.679 62.492 62.100 -0.478 0.000 1.134 61 T CB 1.014 69.419 68.868 -0.770 0.000 0.961 61 T HN 0.663 nan 8.240 nan 0.000 0.545 62 K N 2.611 122.587 120.400 -0.707 0.000 2.323 62 K HA 0.287 4.607 4.320 0.000 0.000 0.259 62 K C -1.352 174.854 176.600 -0.656 0.000 0.947 62 K CA -0.685 55.190 56.287 -0.687 0.000 0.819 62 K CB 1.068 33.202 32.500 -0.609 0.000 1.109 62 K HN 0.586 nan 8.250 nan 0.000 0.429 63 W N 2.579 123.741 121.300 -0.231 0.000 2.632 63 W HA 0.306 4.966 4.660 0.000 0.000 0.328 63 W C -0.512 175.778 176.519 -0.381 0.000 1.044 63 W CA -0.643 56.539 57.345 -0.271 0.000 1.225 63 W CB 2.244 31.616 29.460 -0.146 0.000 1.396 63 W HN 0.430 nan 8.180 nan 0.000 0.499 64 T N 3.009 117.366 114.554 -0.328 0.000 2.829 64 T HA 0.562 4.912 4.350 0.000 0.000 0.280 64 T C -1.280 173.095 174.700 -0.542 0.000 0.999 64 T CA -0.315 61.616 62.100 -0.282 0.000 0.983 64 T CB 1.245 70.032 68.868 -0.133 0.000 0.968 64 T HN 0.096 nan 8.240 nan 0.000 0.446 65 Y N 0.652 121.041 120.300 0.148 0.000 2.442 65 Y HA 0.476 5.026 4.550 0.000 0.000 0.344 65 Y C 1.102 177.082 175.900 0.132 0.000 0.976 65 Y CA -1.068 57.109 58.100 0.129 0.000 1.040 65 Y CB 2.121 40.662 38.460 0.134 0.000 1.228 65 Y HN 0.728 nan 8.280 nan 0.000 0.451 66 T N -2.280 112.417 114.554 0.237 0.000 3.288 66 T HA 0.460 4.810 4.350 0.000 0.000 0.293 66 T C -0.267 174.525 174.700 0.154 0.000 1.008 66 T CA 0.038 62.250 62.100 0.188 0.000 0.929 66 T CB -0.352 68.595 68.868 0.130 0.000 1.152 66 T HN 0.643 nan 8.240 nan 0.000 0.517 67 S N -0.457 115.339 115.700 0.159 0.000 2.611 67 S HA 0.432 4.902 4.470 0.000 0.000 0.270 67 S C -2.049 172.610 174.600 0.097 0.000 1.131 67 S CA -0.983 57.277 58.200 0.099 0.000 0.826 67 S CB 0.651 63.903 63.200 0.086 0.000 1.095 67 S HN 0.020 nan 8.310 nan 0.000 0.461 68 D N 1.982 122.414 120.400 0.054 0.000 2.586 68 D HA 0.298 4.938 4.640 0.000 0.000 0.234 68 D C -0.335 176.059 176.300 0.157 0.000 1.132 68 D CA 1.060 55.108 54.000 0.080 0.000 0.860 68 D CB 0.431 41.249 40.800 0.030 0.000 1.159 68 D HN 0.556 nan 8.370 nan 0.000 0.490 69 T N 4.350 119.013 114.554 0.182 0.000 2.963 69 T HA 0.237 4.587 4.350 0.000 0.000 0.328 69 T C -1.698 173.015 174.700 0.021 0.000 1.048 69 T CA -1.161 60.996 62.100 0.094 0.000 1.033 69 T CB 2.137 70.996 68.868 -0.015 0.000 1.010 69 T HN 0.192 nan 8.240 nan 0.000 0.469 70 P HA -0.025 nan 4.420 nan 0.000 0.226 70 P C -0.033 177.151 177.300 -0.194 0.000 1.153 70 P CA 0.562 63.337 63.100 -0.542 0.000 0.777 70 P CB 0.585 32.020 31.700 -0.443 0.000 0.794 71 W N 0.699 121.843 121.300 -0.259 0.000 2.957 71 W HA 0.260 4.920 4.660 0.000 0.000 0.327 71 W C 0.383 176.819 176.519 -0.138 0.000 1.039 71 W CA -0.835 56.389 57.345 -0.202 0.000 1.257 71 W CB 1.637 30.999 29.460 -0.163 0.000 1.238 71 W HN -0.389 nan 8.180 nan 0.000 0.406 72 V N 3.540 123.291 119.914 -0.272 0.000 3.141 72 V HA 0.356 4.476 4.120 0.000 0.000 0.265 72 V C 0.845 176.440 176.094 -0.831 0.000 1.126 72 V CA 1.658 63.685 62.300 -0.454 0.000 1.141 72 V CB -1.142 30.444 31.823 -0.395 0.000 0.743 72 V HN 1.080 nan 8.190 nan 0.000 0.492 73 G N 0.311 107.986 108.800 -1.874 0.000 2.690 73 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 73 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 73 G C -0.127 174.057 174.900 -1.194 0.000 1.277 73 G CA 0.111 44.148 45.100 -1.773 0.000 0.799 73 G HN 0.356 nan 8.290 nan 0.000 0.613 74 N N -0.456 117.890 118.700 -0.590 0.000 2.205 74 N HA -0.116 4.624 4.740 0.000 0.000 0.186 74 N C 1.755 177.154 175.510 -0.185 0.000 1.015 74 N CA 1.295 54.235 53.050 -0.183 0.000 0.862 74 N CB -0.046 38.457 38.487 0.027 0.000 0.986 74 N HN 0.594 nan 8.380 nan 0.000 0.429 75 D N 0.382 120.659 120.400 -0.205 0.000 2.097 75 D HA -0.024 4.616 4.640 0.000 0.000 0.197 75 D C 1.633 177.758 176.300 -0.292 0.000 0.984 75 D CA 1.088 55.033 54.000 -0.092 0.000 0.826 75 D CB -0.053 40.774 40.800 0.045 0.000 0.973 75 D HN 0.265 nan 8.370 nan 0.000 0.460 76 A N -0.530 121.854 122.820 -0.727 0.000 2.195 76 A HA 0.087 4.407 4.320 0.000 0.000 0.210 76 A C 1.028 178.170 177.584 -0.735 0.000 1.165 76 A CA -0.141 51.048 52.037 -1.414 0.000 0.806 76 A CB -0.439 17.515 19.000 -1.743 0.000 0.847 76 A HN 0.227 nan 8.150 nan 0.000 0.482 77 N N 1.400 119.821 118.700 -0.465 0.000 2.412 77 N HA 0.061 4.801 4.740 0.000 0.000 0.254 77 N C -0.588 174.856 175.510 -0.109 0.000 1.232 77 N CA 0.625 53.539 53.050 -0.227 0.000 0.880 77 N CB 0.065 38.508 38.487 -0.073 0.000 1.076 77 N HN 0.204 nan 8.380 nan 0.000 0.458 78 D N 1.379 121.755 120.400 -0.041 0.000 2.701 78 D HA -0.206 4.434 4.640 0.000 0.000 0.235 78 D C -0.007 176.318 176.300 0.043 0.000 1.155 78 D CA 0.891 54.909 54.000 0.030 0.000 0.649 78 D CB -0.459 40.370 40.800 0.048 0.000 1.050 78 D HN 0.716 nan 8.370 nan 0.000 0.425 79 K N -1.043 119.368 120.400 0.017 0.000 2.491 79 K HA 0.172 4.492 4.320 0.000 0.000 0.211 79 K C 1.066 177.772 176.600 0.175 0.000 1.210 79 K CA -0.445 55.898 56.287 0.093 0.000 1.003 79 K CB 0.708 33.255 32.500 0.080 0.000 1.009 79 K HN 0.182 nan 8.250 nan 0.000 0.577 80 M N 1.773 121.467 119.600 0.155 0.000 2.327 80 M HA -0.065 4.415 4.480 0.000 0.000 0.353 80 M C -0.011 176.377 176.300 0.147 0.000 1.539 80 M CA 1.048 56.467 55.300 0.198 0.000 1.039 80 M CB 0.627 33.327 32.600 0.167 0.000 1.967 80 M HN -0.021 nan 8.290 nan 0.000 0.459 81 T N 1.598 116.241 114.554 0.149 0.000 2.964 81 T HA 0.175 4.525 4.350 0.000 0.000 0.250 81 T C -0.334 174.376 174.700 0.016 0.000 0.982 81 T CA 0.394 62.535 62.100 0.068 0.000 0.959 81 T CB 0.316 69.221 68.868 0.062 0.000 1.141 81 T HN 0.821 nan 8.240 nan 0.000 0.494 82 S N 0.117 115.864 115.700 0.078 0.000 2.570 82 S HA 0.811 5.281 4.470 0.000 0.000 0.270 82 S C -1.579 173.213 174.600 0.321 0.000 1.149 82 S CA -0.752 57.461 58.200 0.021 0.000 0.837 82 S CB 2.365 65.326 63.200 -0.399 0.000 1.124 82 S HN 0.121 nan 8.310 nan 0.000 0.465 83 V N 0.699 120.892 119.914 0.464 0.000 3.077 83 V HA 0.648 4.768 4.120 0.000 0.000 0.299 83 V C -2.013 174.478 176.094 0.661 0.000 1.276 83 V CA -0.611 62.061 62.300 0.620 0.000 0.993 83 V CB 2.205 34.264 31.823 0.394 0.000 1.076 83 V HN 1.046 nan 8.190 nan 0.000 0.434 84 K N 6.036 126.790 120.400 0.590 0.000 2.323 84 K HA 0.673 4.993 4.320 0.000 0.000 0.259 84 K C -1.283 175.480 176.600 0.272 0.000 0.947 84 K CA -0.501 55.949 56.287 0.271 0.000 0.819 84 K CB 2.116 34.711 32.500 0.159 0.000 1.109 84 K HN 0.582 nan 8.250 nan 0.000 0.429 85 I N 3.637 124.269 120.570 0.103 0.000 2.406 85 I HA 0.333 4.503 4.170 0.000 0.000 0.290 85 I C -1.060 174.953 176.117 -0.174 0.000 0.999 85 I CA -0.937 60.468 61.300 0.174 0.000 1.124 85 I CB 0.880 39.087 38.000 0.344 0.000 1.289 85 I HN 0.456 nan 8.210 nan 0.000 0.441 86 Y N 2.713 123.018 120.300 0.009 0.000 2.446 86 Y HA 0.210 4.761 4.550 0.000 0.000 0.345 86 Y C 1.038 176.671 175.900 -0.444 0.000 0.984 86 Y CA -1.006 56.992 58.100 -0.169 0.000 1.058 86 Y CB 2.059 40.469 38.460 -0.085 0.000 1.220 86 Y HN 0.563 nan 8.280 nan 0.000 0.455 87 S N -0.738 114.599 115.700 -0.606 0.000 2.743 87 S HA 0.131 4.601 4.470 0.000 0.000 0.230 87 S C 0.327 174.652 174.600 -0.458 0.000 0.950 87 S CA 0.192 57.642 58.200 -1.249 0.000 0.976 87 S CB -1.018 61.542 63.200 -1.067 0.000 0.779 87 S HN 0.751 nan 8.310 nan 0.000 0.487 88 T N 0.000 114.465 114.554 -0.149 0.000 3.816 88 T HA 0.000 4.350 4.350 0.000 0.000 0.228 88 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 88 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658