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 3h50_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQYATLELN NAFKVLFSLR QVQAAEXVIA PGDREGGPDN RHRGADQWLF DATA SEQUENCE VVDGAGEAIV DGHTQALQAG SLIAIERGQA HEIRNTGDTP LKTVNFYHPP DATA SEQUENCE AYDAQGEPLP AGEG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.877 174.900 -0.039 0.000 0.946 0 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 3 Y N 2.059 122.200 120.300 -0.265 0.000 2.534 3 Y HA 0.883 5.433 4.550 0.000 0.000 0.345 3 Y C -1.908 174.090 175.900 0.162 0.000 1.031 3 Y CA -0.066 58.032 58.100 -0.003 0.000 1.022 3 Y CB 2.273 40.733 38.460 -0.000 0.000 1.292 3 Y HN 0.634 nan 8.280 nan 0.000 0.459 4 A N 2.369 124.691 122.820 -0.830 0.000 2.566 4 A HA 0.613 4.934 4.320 0.000 0.000 0.297 4 A C -1.475 175.604 177.584 -0.841 0.000 1.059 4 A CA -0.749 50.954 52.037 -0.557 0.000 0.691 4 A CB 1.188 20.183 19.000 -0.008 0.000 1.282 4 A HN 0.638 nan 8.150 nan 0.000 0.401 5 T N 2.801 117.124 114.554 -0.386 0.000 2.738 5 T HA 0.459 4.809 4.350 0.000 0.000 0.298 5 T C -0.101 174.540 174.700 -0.099 0.000 0.962 5 T CA -0.183 61.835 62.100 -0.137 0.000 0.972 5 T CB 0.019 68.932 68.868 0.076 0.000 0.928 5 T HN 0.384 nan 8.240 nan 0.000 0.474 6 L N 3.708 124.870 121.223 -0.102 0.000 2.455 6 L HA 0.173 4.513 4.340 0.000 0.000 0.272 6 L C 1.682 178.523 176.870 -0.047 0.000 1.174 6 L CA 0.506 55.291 54.840 -0.091 0.000 0.869 6 L CB 0.104 42.104 42.059 -0.099 0.000 1.130 6 L HN 0.690 nan 8.230 nan 0.000 0.474 7 E N 3.495 123.666 120.200 -0.048 0.000 2.208 7 E HA -0.051 4.299 4.350 0.000 0.000 0.193 7 E C 0.496 177.082 176.600 -0.023 0.000 0.988 7 E CA 0.200 56.584 56.400 -0.026 0.000 0.828 7 E CB 0.009 29.693 29.700 -0.026 0.000 0.763 7 E HN 0.504 nan 8.360 nan 0.000 0.478 8 L N 1.390 122.590 121.223 -0.037 0.000 3.660 8 L HA -0.251 4.090 4.340 0.000 0.000 0.440 8 L C -0.090 176.769 176.870 -0.019 0.000 1.262 8 L CA 0.393 55.217 54.840 -0.028 0.000 0.837 8 L CB -1.643 40.410 42.059 -0.009 0.000 1.689 8 L HN 0.395 nan 8.230 nan 0.000 0.890 9 N N -2.518 116.167 118.700 -0.025 0.000 2.217 9 N HA 0.107 4.847 4.740 0.000 0.000 0.239 9 N C -0.230 175.270 175.510 -0.017 0.000 1.330 9 N CA -0.393 52.648 53.050 -0.015 0.000 0.838 9 N CB 0.361 38.842 38.487 -0.010 0.000 1.287 9 N HN 0.227 nan 8.380 nan 0.000 0.498 10 N N 0.450 119.132 118.700 -0.030 0.000 2.372 10 N HA 0.395 5.135 4.740 0.000 0.000 0.291 10 N C 0.628 176.135 175.510 -0.005 0.000 1.024 10 N CA -0.044 52.989 53.050 -0.028 0.000 0.873 10 N CB 2.214 40.661 38.487 -0.066 0.000 1.206 10 N HN 0.200 nan 8.380 nan 0.000 0.486 11 A N 2.193 125.029 122.820 0.026 0.000 1.883 11 A HA -0.096 4.225 4.320 0.000 0.000 0.217 11 A C 0.307 177.985 177.584 0.156 0.000 1.186 11 A CA 1.520 53.599 52.037 0.069 0.000 0.624 11 A CB -0.152 18.886 19.000 0.063 0.000 0.822 11 A HN 0.624 nan 8.150 nan 0.000 0.444 12 F N -1.804 118.107 119.950 -0.064 0.000 2.670 12 F HA 0.510 5.037 4.527 0.000 0.000 0.332 12 F C -0.862 174.869 175.800 -0.116 0.000 1.179 12 F CA -0.792 57.148 58.000 -0.101 0.000 1.076 12 F CB 1.290 40.215 39.000 -0.126 0.000 1.322 12 F HN -0.005 nan 8.300 nan 0.000 0.515 13 K N 6.260 126.239 120.400 -0.702 0.000 2.601 13 K HA 0.595 4.915 4.320 0.000 0.000 0.249 13 K C -1.749 174.448 176.600 -0.671 0.000 0.966 13 K CA -0.630 55.359 56.287 -0.496 0.000 0.827 13 K CB 1.869 34.200 32.500 -0.282 0.000 1.178 13 K HN 0.464 nan 8.250 nan 0.000 0.437 14 V N 6.144 125.742 119.914 -0.527 0.000 2.572 14 V HA 0.114 4.235 4.120 0.000 0.000 0.291 14 V C 0.792 176.719 176.094 -0.279 0.000 1.039 14 V CA 0.019 62.078 62.300 -0.401 0.000 1.055 14 V CB 0.567 32.274 31.823 -0.193 0.000 0.969 14 V HN 0.703 nan 8.190 nan 0.000 0.482 15 L N 4.013 125.047 121.223 -0.314 0.000 2.884 15 L HA 0.645 4.985 4.340 0.000 0.000 0.199 15 L C 0.130 176.868 176.870 -0.220 0.000 1.828 15 L CA -0.616 54.013 54.840 -0.352 0.000 2.124 15 L CB 0.204 41.887 42.059 -0.626 0.000 2.736 15 L HN 0.613 nan 8.230 nan 0.000 0.592 16 F N -1.765 118.163 119.950 -0.035 0.000 2.403 16 F HA 0.715 5.242 4.527 0.000 0.000 0.326 16 F C -0.042 175.778 175.800 0.033 0.000 1.099 16 F CA -0.973 57.026 58.000 -0.001 0.000 1.036 16 F CB 0.285 39.283 39.000 -0.002 0.000 1.336 16 F HN 0.097 nan 8.300 nan 0.000 0.497 17 S N 0.428 116.345 115.700 0.361 0.000 2.599 17 S HA 0.765 5.235 4.470 0.000 0.000 0.294 17 S C -1.681 173.053 174.600 0.222 0.000 1.094 17 S CA -0.593 57.761 58.200 0.257 0.000 0.931 17 S CB 1.960 65.261 63.200 0.167 0.000 1.093 17 S HN 0.751 nan 8.310 nan 0.000 0.488 18 L N 2.186 123.515 121.223 0.177 0.000 2.528 18 L HA 0.563 4.904 4.340 0.000 0.000 0.267 18 L C -0.272 176.650 176.870 0.086 0.000 0.961 18 L CA 0.013 54.915 54.840 0.103 0.000 0.866 18 L CB 0.943 43.050 42.059 0.080 0.000 1.248 18 L HN 0.748 nan 8.230 nan 0.000 0.404 19 R N 3.028 123.569 120.500 0.068 0.000 3.251 19 R HA -0.211 4.129 4.340 0.000 0.000 0.249 19 R C -0.044 176.312 176.300 0.093 0.000 0.949 19 R CA 0.970 57.107 56.100 0.063 0.000 0.645 19 R CB -1.794 28.529 30.300 0.038 0.000 1.065 19 R HN 0.796 nan 8.270 nan 0.000 0.452 20 Q N -4.496 115.373 119.800 0.116 0.000 2.506 20 Q HA -0.144 4.196 4.340 0.000 0.000 0.268 20 Q C -0.139 176.004 176.000 0.237 0.000 1.002 20 Q CA 1.334 57.232 55.803 0.159 0.000 1.052 20 Q CB -1.863 26.970 28.738 0.158 0.000 1.383 20 Q HN 0.441 nan 8.270 nan 0.000 0.537 21 V N 0.586 120.617 119.914 0.195 0.000 2.604 21 V HA 0.690 4.810 4.120 0.000 0.000 0.305 21 V C 0.046 176.280 176.094 0.234 0.000 1.043 21 V CA -0.432 62.003 62.300 0.225 0.000 0.888 21 V CB 2.017 33.917 31.823 0.127 0.000 0.995 21 V HN 0.450 nan 8.190 nan 0.000 0.429 22 Q N 2.925 122.894 119.800 0.281 0.000 2.337 22 Q HA 0.797 5.137 4.340 0.000 0.000 0.270 22 Q C -0.983 175.148 176.000 0.218 0.000 1.043 22 Q CA -0.604 55.343 55.803 0.240 0.000 0.794 22 Q CB 2.197 31.078 28.738 0.238 0.000 1.281 22 Q HN 0.914 nan 8.270 nan 0.000 0.446 23 A N 2.217 125.038 122.820 0.001 0.000 2.312 23 A HA 0.932 5.253 4.320 0.000 0.000 0.328 23 A C -1.094 176.321 177.584 -0.282 0.000 1.158 23 A CA 0.002 51.870 52.037 -0.283 0.000 0.821 23 A CB 1.394 20.111 19.000 -0.470 0.000 1.170 23 A HN 0.806 nan 8.150 nan 0.000 0.490 24 A N 1.244 123.871 122.820 -0.322 0.000 2.549 24 A HA 0.672 4.993 4.320 0.000 0.000 0.297 24 A C -0.421 176.919 177.584 -0.406 0.000 1.061 24 A CA -0.439 51.362 52.037 -0.393 0.000 0.690 24 A CB 1.035 19.806 19.000 -0.382 0.000 1.287 24 A HN 0.939 nan 8.150 nan 0.000 0.402 28 I N 3.888 124.474 120.570 0.028 0.000 2.354 28 I HA 0.731 4.901 4.170 0.000 0.000 0.292 28 I C 0.842 176.967 176.117 0.014 0.000 0.989 28 I CA -0.469 60.846 61.300 0.025 0.000 1.188 28 I CB 1.878 39.894 38.000 0.026 0.000 1.342 28 I HN 0.768 nan 8.210 nan 0.000 0.457 29 A N 8.278 131.105 122.820 0.012 0.000 2.366 29 A HA 0.472 4.792 4.320 0.000 0.000 0.249 29 A C -2.380 175.207 177.584 0.005 0.000 1.084 29 A CA -1.170 50.871 52.037 0.007 0.000 0.794 29 A CB -0.432 18.572 19.000 0.006 0.000 1.034 29 A HN 0.423 nan 8.150 nan 0.000 0.491 30 P HA 0.198 nan 4.420 nan 0.000 0.264 30 P C 0.984 178.284 177.300 0.001 0.000 1.183 30 P CA 1.967 65.068 63.100 0.001 0.000 0.763 30 P CB 0.463 32.163 31.700 0.001 0.000 0.807 31 G N 1.183 109.983 108.800 0.000 0.000 2.184 31 G HA2 -0.198 3.762 3.960 0.000 0.000 0.264 31 G HA3 -0.198 3.762 3.960 0.000 0.000 0.264 31 G C -0.021 174.878 174.900 -0.001 0.000 0.975 31 G CA 0.017 45.116 45.100 -0.001 0.000 0.642 31 G HN 0.512 nan 8.290 nan 0.000 0.536 32 D N -0.379 120.021 120.400 0.001 0.000 2.449 32 D HA 0.775 5.416 4.640 0.000 0.000 0.250 32 D C 0.759 177.060 176.300 0.002 0.000 1.050 32 D CA -0.266 53.734 54.000 0.001 0.000 1.024 32 D CB 1.031 41.833 40.800 0.003 0.000 1.218 32 D HN 0.686 nan 8.370 nan 0.000 0.566 33 R N -0.644 119.856 120.500 -0.001 0.000 2.707 33 R HA 0.645 4.985 4.340 0.000 0.000 0.272 33 R C -1.113 175.184 176.300 -0.005 0.000 1.011 33 R CA -0.872 55.227 56.100 -0.001 0.000 0.893 33 R CB 1.872 32.168 30.300 -0.006 0.000 1.233 33 R HN 0.078 nan 8.270 nan 0.000 0.464 34 E N 0.606 120.806 120.200 -0.001 0.000 2.277 34 E HA 0.496 4.846 4.350 0.000 0.000 0.266 34 E C 0.305 176.882 176.600 -0.037 0.000 0.901 34 E CA 0.151 56.543 56.400 -0.013 0.000 0.782 34 E CB 1.907 31.614 29.700 0.012 0.000 1.228 34 E HN 0.940 nan 8.360 nan 0.000 0.424 35 G N 0.858 109.610 108.800 -0.080 0.000 2.569 35 G HA2 0.122 4.082 3.960 0.000 0.000 0.259 35 G HA3 0.122 4.082 3.960 0.000 0.000 0.259 35 G C 0.224 175.053 174.900 -0.119 0.000 1.263 35 G CA 0.118 45.125 45.100 -0.155 0.000 0.928 35 G HN 1.094 nan 8.290 nan 0.000 0.572 36 G N -2.986 105.730 108.800 -0.141 0.000 2.313 36 G HA2 0.703 4.663 3.960 0.000 0.000 0.296 36 G HA3 0.703 4.663 3.960 0.000 0.000 0.296 36 G C -2.200 172.646 174.900 -0.089 0.000 1.356 36 G CA 0.707 45.752 45.100 -0.091 0.000 0.833 36 G HN 0.942 nan 8.290 nan 0.000 0.552 37 P HA 0.099 nan 4.420 nan 0.000 0.230 37 P C 0.100 177.372 177.300 -0.046 0.000 1.158 37 P CA 1.100 64.176 63.100 -0.039 0.000 0.769 37 P CB 0.303 31.987 31.700 -0.028 0.000 0.807 38 D N -1.177 119.184 120.400 -0.065 0.000 2.479 38 D HA 0.049 4.689 4.640 0.000 0.000 0.218 38 D C 0.122 176.361 176.300 -0.102 0.000 1.177 38 D CA -0.077 53.883 54.000 -0.066 0.000 0.830 38 D CB -0.204 40.564 40.800 -0.053 0.000 1.014 38 D HN 0.143 nan 8.370 nan 0.000 0.503 39 N N 1.592 120.195 118.700 -0.161 0.000 2.437 39 N HA 0.156 4.896 4.740 0.000 0.000 0.243 39 N C -0.760 174.554 175.510 -0.328 0.000 1.041 39 N CA -0.059 52.828 53.050 -0.272 0.000 0.940 39 N CB 0.439 38.700 38.487 -0.377 0.000 1.133 39 N HN -0.115 nan 8.380 nan 0.000 0.506 40 R N 1.813 122.162 120.500 -0.251 0.000 2.771 40 R HA 0.369 4.709 4.340 0.000 0.000 0.274 40 R C -1.041 175.102 176.300 -0.261 0.000 0.987 40 R CA -0.885 55.113 56.100 -0.171 0.000 0.908 40 R CB 1.505 31.776 30.300 -0.049 0.000 1.213 40 R HN 0.560 nan 8.270 nan 0.000 0.468 41 H N 2.952 122.126 119.070 0.173 0.000 2.581 41 H HA 0.135 4.691 4.556 0.000 0.000 0.308 41 H C 0.756 176.111 175.328 0.044 0.000 1.040 41 H CA -0.418 55.681 56.048 0.084 0.000 1.231 41 H CB 1.413 31.249 29.762 0.123 0.000 1.396 41 H HN 0.640 nan 8.280 nan 0.000 0.467 42 R N 1.638 122.195 120.500 0.094 0.000 2.148 42 R HA -0.019 4.321 4.340 0.000 0.000 0.227 42 R C 1.059 177.386 176.300 0.046 0.000 1.103 42 R CA 1.418 57.547 56.100 0.049 0.000 0.983 42 R CB 0.121 30.434 30.300 0.021 0.000 0.874 42 R HN 0.482 nan 8.270 nan 0.000 0.451 43 G N -0.335 108.496 108.800 0.051 0.000 3.695 43 G HA2 0.511 4.472 3.960 0.000 0.000 0.277 43 G HA3 0.511 4.472 3.960 0.000 0.000 0.277 43 G C -0.477 174.437 174.900 0.023 0.000 1.001 43 G CA 0.165 45.278 45.100 0.022 0.000 0.837 43 G HN 0.439 nan 8.290 nan 0.000 0.492 44 A N 0.668 123.535 122.820 0.079 0.000 2.381 44 A HA 0.642 4.962 4.320 0.000 0.000 0.299 44 A C -1.170 176.514 177.584 0.166 0.000 1.049 44 A CA -0.615 51.485 52.037 0.105 0.000 0.715 44 A CB 1.534 20.599 19.000 0.109 0.000 1.222 44 A HN 0.036 nan 8.150 nan 0.000 0.428 45 D N 1.246 121.735 120.400 0.149 0.000 2.362 45 D HA 0.284 4.924 4.640 0.000 0.000 0.242 45 D C -0.062 176.340 176.300 0.171 0.000 1.132 45 D CA 0.485 54.562 54.000 0.129 0.000 0.907 45 D CB 1.095 41.993 40.800 0.163 0.000 1.195 45 D HN 0.606 nan 8.370 nan 0.000 0.429 46 Q N 1.373 121.179 119.800 0.009 0.000 2.309 46 Q HA 0.264 4.605 4.340 0.000 0.000 0.270 46 Q C -1.618 174.309 176.000 -0.121 0.000 1.023 46 Q CA -0.853 54.887 55.803 -0.106 0.000 0.758 46 Q CB 0.867 29.543 28.738 -0.104 0.000 1.247 46 Q HN 0.372 nan 8.270 nan 0.000 0.455 47 W N 5.073 126.320 121.300 -0.088 0.000 2.342 47 W HA 0.406 5.067 4.660 0.000 0.000 0.310 47 W C -0.536 176.022 176.519 0.065 0.000 1.128 47 W CA -0.412 56.954 57.345 0.035 0.000 1.322 47 W CB 0.642 30.170 29.460 0.114 0.000 1.251 47 W HN 0.494 nan 8.180 nan 0.000 0.439 48 L N 5.473 126.822 121.223 0.211 0.000 2.287 48 L HA 0.592 4.932 4.340 0.000 0.000 0.287 48 L C -1.329 175.703 176.870 0.270 0.000 1.022 48 L CA -0.807 54.139 54.840 0.176 0.000 0.814 48 L CB 0.575 42.682 42.059 0.081 0.000 1.217 48 L HN 0.287 nan 8.230 nan 0.000 0.420 49 F N 5.333 125.364 119.950 0.135 0.000 2.467 49 F HA 0.518 5.045 4.527 0.000 0.000 0.336 49 F C -0.838 175.008 175.800 0.077 0.000 1.123 49 F CA -0.672 57.404 58.000 0.127 0.000 0.964 49 F CB 1.675 40.783 39.000 0.181 0.000 1.136 49 F HN 0.098 nan 8.300 nan 0.000 0.447 50 V N 7.929 127.388 119.914 -0.757 0.000 2.389 50 V HA 0.089 4.209 4.120 0.000 0.000 0.264 50 V C 0.678 176.353 176.094 -0.699 0.000 1.049 50 V CA -0.133 61.847 62.300 -0.532 0.000 0.932 50 V CB 0.790 32.410 31.823 -0.337 0.000 1.011 50 V HN 0.847 nan 8.190 nan 0.000 0.475 51 V N 2.828 122.591 119.914 -0.250 0.000 2.535 51 V HA 0.104 4.224 4.120 0.000 0.000 0.246 51 V C 0.583 176.650 176.094 -0.045 0.000 1.045 51 V CA 1.290 63.567 62.300 -0.039 0.000 1.058 51 V CB -0.209 31.670 31.823 0.094 0.000 0.689 51 V HN 0.952 nan 8.190 nan 0.000 0.461 52 D N -2.860 117.504 120.400 -0.061 0.000 2.694 52 D HA 0.504 5.144 4.640 0.000 0.000 0.260 52 D C -0.261 176.015 176.300 -0.041 0.000 1.250 52 D CA 0.914 54.892 54.000 -0.037 0.000 0.763 52 D CB 1.722 42.518 40.800 -0.007 0.000 1.311 52 D HN 0.445 nan 8.370 nan 0.000 0.420 53 G N -0.176 108.606 108.800 -0.029 0.000 2.660 53 G HA2 0.515 4.475 3.960 0.000 0.000 0.247 53 G HA3 0.515 4.475 3.960 0.000 0.000 0.247 53 G C -1.058 173.824 174.900 -0.030 0.000 1.328 53 G CA 0.082 45.167 45.100 -0.025 0.000 0.884 53 G HN 1.183 nan 8.290 nan 0.000 0.531 54 A N -0.754 122.053 122.820 -0.022 0.000 2.422 54 A HA 1.152 5.472 4.320 0.000 0.000 0.302 54 A C 0.468 178.043 177.584 -0.016 0.000 1.041 54 A CA 0.611 52.636 52.037 -0.021 0.000 0.708 54 A CB 1.607 20.599 19.000 -0.014 0.000 1.257 54 A HN 2.678 nan 8.150 nan 0.000 0.414 55 G N -0.066 108.725 108.800 -0.016 0.000 2.650 55 G HA2 0.593 4.553 3.960 0.000 0.000 0.310 55 G HA3 0.593 4.553 3.960 0.000 0.000 0.310 55 G C -1.698 173.200 174.900 -0.004 0.000 1.270 55 G CA -0.344 44.751 45.100 -0.008 0.000 0.810 55 G HN 0.806 nan 8.290 nan 0.000 0.493 56 E N -1.049 119.153 120.200 0.003 0.000 2.290 56 E HA 0.663 5.013 4.350 0.000 0.000 0.274 56 E C -0.504 176.106 176.600 0.017 0.000 0.889 56 E CA -0.451 55.953 56.400 0.008 0.000 0.760 56 E CB 1.925 31.628 29.700 0.006 0.000 1.206 56 E HN 0.869 nan 8.360 nan 0.000 0.419 57 A N 4.662 127.495 122.820 0.023 0.000 2.312 57 A HA 0.753 5.074 4.320 0.000 0.000 0.326 57 A C -0.681 176.928 177.584 0.043 0.000 1.172 57 A CA -0.592 51.468 52.037 0.038 0.000 0.821 57 A CB 0.510 19.533 19.000 0.039 0.000 1.166 57 A HN 0.619 nan 8.150 nan 0.000 0.493 58 I N 2.505 123.106 120.570 0.051 0.000 2.418 58 I HA 0.398 4.568 4.170 0.000 0.000 0.287 58 I C -1.044 175.121 176.117 0.081 0.000 1.008 58 I CA -0.736 60.598 61.300 0.056 0.000 1.104 58 I CB 1.944 39.964 38.000 0.033 0.000 1.264 58 I HN 0.264 nan 8.210 nan 0.000 0.438 59 V N 4.897 124.869 119.914 0.096 0.000 2.409 59 V HA 0.251 4.371 4.120 0.000 0.000 0.290 59 V C -0.367 175.806 176.094 0.132 0.000 1.017 59 V CA -0.583 61.776 62.300 0.098 0.000 0.841 59 V CB 1.268 33.118 31.823 0.045 0.000 1.003 59 V HN 0.785 nan 8.190 nan 0.000 0.426 60 D N 4.494 124.964 120.400 0.115 0.000 2.686 60 D HA -0.200 4.440 4.640 0.000 0.000 0.235 60 D C 1.421 177.835 176.300 0.190 0.000 1.160 60 D CA 1.900 55.982 54.000 0.137 0.000 0.645 60 D CB -0.950 39.929 40.800 0.132 0.000 1.039 60 D HN 1.396 nan 8.370 nan 0.000 0.423 61 G N -0.751 108.104 108.800 0.092 0.000 2.212 61 G HA2 -0.369 3.591 3.960 0.000 0.000 0.266 61 G HA3 -0.369 3.591 3.960 0.000 0.000 0.266 61 G C 0.164 175.024 174.900 -0.067 0.000 0.978 61 G CA 0.588 45.684 45.100 -0.006 0.000 0.632 61 G HN 0.639 nan 8.290 nan 0.000 0.537 62 H N 1.329 120.398 119.070 -0.001 0.000 2.580 62 H HA 0.554 5.110 4.556 0.000 0.000 0.322 62 H C 0.827 176.155 175.328 -0.000 0.000 1.082 62 H CA 0.758 56.804 56.048 -0.002 0.000 1.383 62 H CB 1.181 30.940 29.762 -0.005 0.000 1.450 62 H HN 0.361 nan 8.280 nan 0.000 0.505 63 T N 0.928 115.532 114.554 0.084 0.000 2.859 63 T HA 0.501 4.851 4.350 0.000 0.000 0.281 63 T C -0.288 174.441 174.700 0.048 0.000 1.005 63 T CA -1.066 61.064 62.100 0.050 0.000 1.025 63 T CB 1.955 70.834 68.868 0.019 0.000 0.977 63 T HN 0.469 nan 8.240 nan 0.000 0.458 64 Q N 1.620 121.441 119.800 0.035 0.000 2.263 64 Q HA 0.618 4.959 4.340 0.000 0.000 0.266 64 Q C -0.827 175.181 176.000 0.013 0.000 1.002 64 Q CA -0.438 55.380 55.803 0.024 0.000 0.790 64 Q CB 1.780 30.532 28.738 0.022 0.000 1.272 64 Q HN 1.145 nan 8.270 nan 0.000 0.435 65 A N 4.607 127.432 122.820 0.008 0.000 2.511 65 A HA 0.491 4.811 4.320 0.000 0.000 0.242 65 A C -0.721 176.859 177.584 -0.006 0.000 1.069 65 A CA 0.093 52.130 52.037 0.001 0.000 0.763 65 A CB 0.041 19.041 19.000 0.000 0.000 1.001 65 A HN 0.734 nan 8.150 nan 0.000 0.498 66 L N 2.412 123.626 121.223 -0.014 0.000 2.334 66 L HA 0.618 4.959 4.340 0.000 0.000 0.276 66 L C 0.299 177.144 176.870 -0.041 0.000 1.014 66 L CA -0.552 54.269 54.840 -0.031 0.000 0.815 66 L CB 1.678 43.718 42.059 -0.032 0.000 1.268 66 L HN 1.038 nan 8.230 nan 0.000 0.428 67 Q N 2.044 121.807 119.800 -0.063 0.000 2.648 67 Q HA 0.731 5.072 4.340 0.000 0.000 0.300 67 Q C -1.187 174.746 176.000 -0.112 0.000 0.954 67 Q CA -1.098 54.666 55.803 -0.064 0.000 0.757 67 Q CB 1.915 30.631 28.738 -0.037 0.000 1.482 67 Q HN 0.589 nan 8.270 nan 0.000 0.437 68 A N -0.024 122.737 122.820 -0.098 0.000 2.546 68 A HA 0.460 4.780 4.320 0.000 0.000 0.243 68 A C 1.197 178.704 177.584 -0.128 0.000 1.063 68 A CA 1.125 53.080 52.037 -0.136 0.000 0.757 68 A CB -1.077 17.891 19.000 -0.054 0.000 0.991 68 A HN 1.687 nan 8.150 nan 0.000 0.503 69 G N 1.684 110.319 108.800 -0.275 0.000 2.213 69 G HA2 -0.199 3.762 3.960 0.000 0.000 0.226 69 G HA3 -0.199 3.762 3.960 0.000 0.000 0.226 69 G C 0.521 175.362 174.900 -0.098 0.000 0.992 69 G CA 0.229 45.291 45.100 -0.063 0.000 0.632 69 G HN 1.200 nan 8.290 nan 0.000 0.511 70 S N 0.420 115.975 115.700 -0.242 0.000 2.516 70 S HA 0.505 4.975 4.470 0.000 0.000 0.282 70 S C -0.132 174.432 174.600 -0.060 0.000 1.286 70 S CA 0.218 58.352 58.200 -0.109 0.000 1.066 70 S CB 1.489 64.626 63.200 -0.106 0.000 0.884 70 S HN 0.875 nan 8.310 nan 0.000 0.491 71 L N 5.773 127.066 121.223 0.117 0.000 2.356 71 L HA 0.644 4.984 4.340 0.000 0.000 0.277 71 L C -1.153 175.788 176.870 0.118 0.000 0.996 71 L CA -0.303 54.680 54.840 0.239 0.000 0.822 71 L CB 1.071 43.347 42.059 0.361 0.000 1.256 71 L HN 0.584 nan 8.230 nan 0.000 0.413 72 I N 4.356 124.975 120.570 0.082 0.000 2.406 72 I HA 0.640 4.811 4.170 0.000 0.000 0.290 72 I C -0.016 175.992 176.117 -0.181 0.000 0.999 72 I CA -0.905 60.370 61.300 -0.042 0.000 1.124 72 I CB 1.962 39.933 38.000 -0.048 0.000 1.289 72 I HN 0.726 nan 8.210 nan 0.000 0.441 73 A N 7.765 130.340 122.820 -0.409 0.000 2.478 73 A HA 0.618 4.938 4.320 0.000 0.000 0.327 73 A C -0.181 177.089 177.584 -0.524 0.000 1.431 73 A CA -0.369 51.151 52.037 -0.861 0.000 1.014 73 A CB -0.332 17.820 19.000 -1.414 0.000 1.143 73 A HN 0.725 nan 8.150 nan 0.000 0.532 74 I N 2.620 122.939 120.570 -0.417 0.000 2.294 74 I HA 0.081 4.251 4.170 0.000 0.000 0.295 74 I C 0.836 176.808 176.117 -0.242 0.000 1.098 74 I CA -0.011 61.110 61.300 -0.298 0.000 1.277 74 I CB 0.492 38.279 38.000 -0.355 0.000 1.434 74 I HN 0.723 nan 8.210 nan 0.000 0.498 75 E N 7.324 127.410 120.200 -0.190 0.000 2.413 75 E HA 0.026 4.377 4.350 0.000 0.000 0.263 75 E C 0.246 176.822 176.600 -0.040 0.000 1.015 75 E CA -0.704 55.632 56.400 -0.107 0.000 0.916 75 E CB 0.704 30.353 29.700 -0.086 0.000 0.947 75 E HN 0.503 nan 8.360 nan 0.000 0.440 76 R N 2.846 123.352 120.500 0.010 0.000 2.523 76 R HA 0.003 4.343 4.340 0.000 0.000 0.281 76 R C 0.761 177.080 176.300 0.031 0.000 0.969 76 R CA 0.657 56.788 56.100 0.051 0.000 1.093 76 R CB -0.115 30.215 30.300 0.049 0.000 0.917 76 R HN 0.791 nan 8.270 nan 0.000 0.408 77 G N 1.627 110.455 108.800 0.047 0.000 2.217 77 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 77 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 77 G C -0.080 174.837 174.900 0.029 0.000 0.990 77 G CA 0.183 45.300 45.100 0.029 0.000 0.627 77 G HN 0.678 nan 8.290 nan 0.000 0.522 78 Q N 0.855 120.674 119.800 0.032 0.000 2.286 78 Q HA 0.602 4.942 4.340 0.000 0.000 0.257 78 Q C 0.549 176.628 176.000 0.132 0.000 0.941 78 Q CA 0.146 55.975 55.803 0.044 0.000 0.912 78 Q CB 1.493 30.231 28.738 -0.000 0.000 1.192 78 Q HN 0.710 nan 8.270 nan 0.000 0.410 79 A N 4.147 127.023 122.820 0.094 0.000 2.488 79 A HA 0.209 4.529 4.320 0.000 0.000 0.249 79 A C -0.427 177.250 177.584 0.156 0.000 1.083 79 A CA -0.124 51.959 52.037 0.077 0.000 0.768 79 A CB 0.056 19.067 19.000 0.018 0.000 1.017 79 A HN 0.800 nan 8.150 nan 0.000 0.496 80 H N 0.637 119.682 119.070 -0.041 0.000 2.894 80 H HA 0.709 5.265 4.556 0.000 0.000 0.367 80 H C -1.348 173.975 175.328 -0.008 0.000 1.144 80 H CA -0.828 55.212 56.048 -0.014 0.000 1.180 80 H CB 1.387 31.151 29.762 0.003 0.000 1.758 80 H HN 0.686 nan 8.280 nan 0.000 0.541 81 E N 3.179 123.398 120.200 0.032 0.000 2.272 81 E HA 0.413 4.763 4.350 0.000 0.000 0.269 81 E C -1.259 175.368 176.600 0.045 0.000 0.877 81 E CA -0.896 55.501 56.400 -0.005 0.000 0.755 81 E CB 1.769 31.456 29.700 -0.020 0.000 1.192 81 E HN 0.455 nan 8.360 nan 0.000 0.422 82 I N 4.361 124.956 120.570 0.042 0.000 2.410 82 I HA 0.389 4.560 4.170 0.000 0.000 0.286 82 I C -0.258 175.874 176.117 0.026 0.000 1.009 82 I CA -0.585 60.744 61.300 0.048 0.000 1.111 82 I CB 1.149 39.194 38.000 0.074 0.000 1.262 82 I HN 0.509 nan 8.210 nan 0.000 0.443 83 R N 3.628 124.138 120.500 0.017 0.000 2.514 83 R HA 0.395 4.735 4.340 0.000 0.000 0.301 83 R C -0.192 176.112 176.300 0.007 0.000 0.962 83 R CA -0.909 55.196 56.100 0.009 0.000 0.882 83 R CB 1.800 32.103 30.300 0.004 0.000 1.143 83 R HN 0.390 nan 8.270 nan 0.000 0.452 84 N N 1.671 120.374 118.700 0.005 0.000 2.411 84 N HA 0.009 4.749 4.740 0.000 0.000 0.259 84 N C 0.259 175.769 175.510 -0.000 0.000 1.103 84 N CA 0.022 53.073 53.050 0.002 0.000 0.954 84 N CB 1.226 39.714 38.487 0.003 0.000 1.085 84 N HN 0.719 nan 8.380 nan 0.000 0.485 85 T N -0.340 114.213 114.554 -0.002 0.000 3.054 85 T HA 0.327 4.677 4.350 0.000 0.000 0.255 85 T C 0.923 175.621 174.700 -0.003 0.000 1.035 85 T CA -0.238 61.861 62.100 -0.002 0.000 0.941 85 T CB 0.169 69.036 68.868 -0.002 0.000 1.026 85 T HN 0.315 nan 8.240 nan 0.000 0.533 86 G N 1.533 110.330 108.800 -0.004 0.000 2.583 86 G HA2 0.479 4.439 3.960 0.000 0.000 0.280 86 G HA3 0.479 4.439 3.960 0.000 0.000 0.280 86 G C -0.289 174.610 174.900 -0.002 0.000 1.376 86 G CA -0.147 44.951 45.100 -0.003 0.000 1.043 86 G HN 0.320 nan 8.290 nan 0.000 0.538 87 D N -1.379 119.020 120.400 -0.002 0.000 2.538 87 D HA 0.155 4.795 4.640 0.000 0.000 0.231 87 D C 0.612 176.912 176.300 -0.000 0.000 1.229 87 D CA -0.035 53.964 54.000 -0.001 0.000 0.828 87 D CB -0.064 40.736 40.800 -0.001 0.000 1.035 87 D HN 0.436 nan 8.370 nan 0.000 0.495 88 T N -3.784 110.769 114.554 -0.001 0.000 2.901 88 T HA 0.646 4.996 4.350 0.000 0.000 0.293 88 T C -3.099 171.601 174.700 -0.001 0.000 1.084 88 T CA -2.147 59.953 62.100 -0.001 0.000 1.008 88 T CB 1.802 70.670 68.868 -0.001 0.000 1.170 88 T HN -0.312 nan 8.240 nan 0.000 0.509 89 P HA 0.288 nan 4.420 nan 0.000 0.269 89 P C -0.956 176.342 177.300 -0.003 0.000 1.209 89 P CA -0.594 62.506 63.100 0.000 0.000 0.776 89 P CB 0.259 31.960 31.700 0.001 0.000 0.876 90 L N 3.902 125.124 121.223 -0.002 0.000 2.259 90 L HA 0.305 4.645 4.340 0.000 0.000 0.288 90 L C -0.292 176.575 176.870 -0.005 0.000 1.051 90 L CA -0.027 54.808 54.840 -0.008 0.000 0.824 90 L CB -0.049 42.007 42.059 -0.005 0.000 1.206 90 L HN 0.178 nan 8.230 nan 0.000 0.429 91 K N 3.651 124.043 120.400 -0.014 0.000 2.240 91 K HA 0.583 4.904 4.320 0.000 0.000 0.271 91 K C -0.326 176.267 176.600 -0.013 0.000 1.018 91 K CA -0.434 55.848 56.287 -0.008 0.000 0.874 91 K CB 1.215 33.714 32.500 -0.003 0.000 1.098 91 K HN 0.718 nan 8.250 nan 0.000 0.458 92 T N -1.206 113.349 114.554 0.002 0.000 2.900 92 T HA 0.507 4.858 4.350 0.000 0.000 0.295 92 T C -0.917 173.790 174.700 0.012 0.000 1.044 92 T CA -0.849 61.260 62.100 0.015 0.000 0.995 92 T CB 1.676 70.562 68.868 0.029 0.000 1.072 92 T HN 0.260 nan 8.240 nan 0.000 0.473 93 V N 2.367 122.312 119.914 0.052 0.000 2.715 93 V HA 0.675 4.795 4.120 0.000 0.000 0.310 93 V C -1.271 174.735 176.094 -0.147 0.000 1.054 93 V CA -0.854 61.397 62.300 -0.081 0.000 0.928 93 V CB 1.780 33.573 31.823 -0.050 0.000 1.007 93 V HN 1.038 nan 8.190 nan 0.000 0.437 94 N N 4.985 123.420 118.700 -0.442 0.000 2.295 94 N HA 0.507 5.247 4.740 0.000 0.000 0.293 94 N C -1.843 173.194 175.510 -0.788 0.000 1.040 94 N CA -0.140 52.655 53.050 -0.425 0.000 0.840 94 N CB 2.207 40.565 38.487 -0.216 0.000 1.468 94 N HN 0.501 nan 8.380 nan 0.000 0.478 95 F N 1.892 121.726 119.950 -0.194 0.000 2.427 95 F HA 0.406 4.933 4.527 0.000 0.000 0.348 95 F C -0.449 175.272 175.800 -0.132 0.000 1.125 95 F CA -0.727 57.212 58.000 -0.102 0.000 0.989 95 F CB 0.851 39.810 39.000 -0.067 0.000 1.165 95 F HN 0.327 nan 8.300 nan 0.000 0.442 96 Y N 2.503 122.981 120.300 0.296 0.000 2.330 96 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 96 Y C 0.049 176.135 175.900 0.310 0.000 1.036 96 Y CA -0.666 57.596 58.100 0.269 0.000 1.125 96 Y CB 1.063 39.627 38.460 0.173 0.000 1.194 96 Y HN 0.541 nan 8.280 nan 0.000 0.469 97 H N 5.197 124.458 119.070 0.318 0.000 3.108 97 H HA 0.299 4.856 4.556 0.000 0.000 0.329 97 H C -2.954 172.485 175.328 0.185 0.000 0.978 97 H CA -2.409 53.776 56.048 0.229 0.000 1.413 97 H CB 2.307 32.206 29.762 0.228 0.000 1.670 97 H HN 0.449 nan 8.280 nan 0.000 0.512 98 P HA 0.124 nan 4.420 nan 0.000 0.280 98 P C -2.763 174.619 177.300 0.136 0.000 1.278 98 P CA -1.392 61.725 63.100 0.030 0.000 0.787 98 P CB -0.300 31.383 31.700 -0.029 0.000 1.163 99 P HA 0.066 nan 4.420 nan 0.000 0.269 99 P C -0.022 177.267 177.300 -0.019 0.000 1.209 99 P CA 0.418 63.587 63.100 0.115 0.000 0.776 99 P CB 0.071 31.828 31.700 0.096 0.000 0.876 100 A N 1.386 124.107 122.820 -0.165 0.000 2.324 100 A HA 0.247 4.568 4.320 0.000 0.000 0.220 100 A C -0.357 176.737 177.584 -0.818 0.000 1.209 100 A CA 0.720 52.436 52.037 -0.536 0.000 0.918 100 A CB -0.140 18.305 19.000 -0.925 0.000 0.959 100 A HN 0.524 nan 8.150 nan 0.000 0.507 101 Y N 0.274 120.468 120.300 -0.177 0.000 2.524 101 Y HA 0.456 5.006 4.550 0.001 0.000 0.347 101 Y C -0.304 175.572 175.900 -0.040 0.000 1.005 101 Y CA -1.768 56.271 58.100 -0.101 0.000 1.025 101 Y CB 1.382 39.799 38.460 -0.072 0.000 1.275 101 Y HN 0.319 nan 8.280 nan 0.000 0.460 102 D N 0.569 121.046 120.400 0.128 0.000 2.478 102 D HA 0.379 5.019 4.640 0.000 0.000 0.274 102 D C 0.896 177.252 176.300 0.093 0.000 1.234 102 D CA -0.285 53.764 54.000 0.083 0.000 1.069 102 D CB 0.595 41.426 40.800 0.051 0.000 1.113 102 D HN 0.540 nan 8.370 nan 0.000 0.571 103 A N -1.180 121.677 122.820 0.063 0.000 2.168 103 A HA -0.110 4.210 4.320 0.000 0.000 0.215 103 A C 1.791 179.404 177.584 0.048 0.000 1.152 103 A CA 0.810 52.878 52.037 0.051 0.000 0.716 103 A CB -0.687 18.337 19.000 0.039 0.000 0.794 103 A HN 0.564 nan 8.150 nan 0.000 0.465 104 Q N -1.209 118.625 119.800 0.057 0.000 2.403 104 Q HA 0.230 4.571 4.340 0.000 0.000 0.203 104 Q C 1.042 177.092 176.000 0.083 0.000 0.932 104 Q CA 0.281 56.118 55.803 0.057 0.000 0.945 104 Q CB 0.088 28.856 28.738 0.049 0.000 1.045 104 Q HN 0.801 nan 8.270 nan 0.000 0.511 105 G N 1.373 110.244 108.800 0.120 0.000 2.153 105 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 105 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 105 G C -0.221 174.828 174.900 0.248 0.000 0.994 105 G CA 0.018 45.231 45.100 0.189 0.000 0.698 105 G HN 0.210 nan 8.290 nan 0.000 0.521 106 E N 0.517 120.842 120.200 0.209 0.000 2.277 106 E HA 0.405 4.755 4.350 0.000 0.000 0.274 106 E C -2.398 174.298 176.600 0.160 0.000 1.022 106 E CA -2.222 54.278 56.400 0.167 0.000 0.853 106 E CB 1.077 30.823 29.700 0.075 0.000 1.086 106 E HN 0.107 nan 8.360 nan 0.000 0.397 107 P HA 0.039 nan 4.420 nan 0.000 0.267 107 P C 0.052 177.257 177.300 -0.158 0.000 1.205 107 P CA 0.220 63.177 63.100 -0.238 0.000 0.765 107 P CB 0.393 31.986 31.700 -0.178 0.000 0.828 108 L N 6.102 127.194 121.223 -0.220 0.000 2.474 108 L HA 0.087 4.427 4.340 0.000 0.000 0.259 108 L C -0.902 175.900 176.870 -0.113 0.000 1.232 108 L CA -1.499 53.263 54.840 -0.129 0.000 0.821 108 L CB -0.266 41.718 42.059 -0.125 0.000 1.108 108 L HN 0.298 nan 8.230 nan 0.000 0.495 109 P HA -0.242 nan 4.420 nan 0.000 0.216 109 P C 1.153 178.424 177.300 -0.049 0.000 1.154 109 P CA 1.812 64.883 63.100 -0.047 0.000 0.865 109 P CB 0.102 31.784 31.700 -0.030 0.000 0.789 110 A N -0.586 122.199 122.820 -0.060 0.000 2.019 110 A HA -0.036 4.284 4.320 0.000 0.000 0.219 110 A C 2.352 179.906 177.584 -0.050 0.000 1.164 110 A CA 1.861 53.871 52.037 -0.045 0.000 0.644 110 A CB -1.650 17.323 19.000 -0.045 0.000 0.805 110 A HN 0.317 nan 8.150 nan 0.000 0.449 111 G N -0.690 108.017 108.800 -0.155 0.000 2.813 111 G HA2 0.156 4.116 3.960 0.000 0.000 0.209 111 G HA3 0.156 4.116 3.960 0.000 0.000 0.209 111 G C 0.514 175.423 174.900 0.016 0.000 1.150 111 G CA -0.050 44.926 45.100 -0.206 0.000 0.785 111 G HN 0.612 nan 8.290 nan 0.000 0.535 112 E N 0.029 120.216 120.200 -0.022 0.000 2.374 112 E HA 0.432 4.782 4.350 0.000 0.000 0.260 112 E C 0.998 177.603 176.600 0.010 0.000 1.101 112 E CA -0.376 56.021 56.400 -0.006 0.000 0.907 112 E CB 0.930 30.616 29.700 -0.025 0.000 1.014 112 E HN 0.144 nan 8.360 nan 0.000 0.427 113 G N 0.000 108.791 108.800 -0.016 0.000 5.446 113 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 113 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 113 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925