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 3d3r_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXCL SIPSQVVAVD NERQSVTVDT LGVRRDVSSH LXTEPLAIGD DATA SEQUENCE YVLIHIGFVX NKIDRNDALQ SLELYQEIVS KLE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.601 176.600 0.002 0.000 1.382 -6 E CA 0.000 56.407 56.400 0.012 0.000 0.976 -6 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 -5 N N 1.129 119.810 118.700 -0.032 0.000 2.585 -5 N HA -0.073 4.670 4.740 0.005 0.000 0.188 -5 N C 1.470 177.004 175.510 0.041 0.000 1.102 -5 N CA 0.755 53.775 53.050 -0.050 0.000 0.920 -5 N CB 0.081 38.588 38.487 0.034 0.000 0.963 -5 N HN 0.159 nan 8.380 nan 0.000 0.447 -4 L N -0.759 120.508 121.223 0.073 0.000 2.313 -4 L HA 0.010 4.353 4.340 0.005 0.000 0.214 -4 L C -0.068 176.745 176.870 -0.096 0.000 1.119 -4 L CA 0.694 55.526 54.840 -0.013 0.000 0.809 -4 L CB -0.197 41.810 42.059 -0.086 0.000 0.933 -4 L HN 0.082 nan 8.230 nan 0.000 0.449 -3 Y N -1.797 118.507 120.300 0.006 0.000 2.404 -3 Y HA 0.062 4.615 4.550 0.005 0.000 0.344 -3 Y C 1.033 176.991 175.900 0.097 0.000 0.970 -3 Y CA -0.435 57.694 58.100 0.048 0.000 1.180 -3 Y CB 0.643 39.103 38.460 0.001 0.000 1.138 -3 Y HN -0.036 nan 8.280 nan 0.000 0.510 -2 F N 2.419 122.446 119.950 0.129 0.000 2.134 -2 F HA -0.173 4.357 4.527 0.005 0.000 0.299 -2 F C 0.727 176.634 175.800 0.177 0.000 1.097 -2 F CA 1.340 59.436 58.000 0.160 0.000 1.264 -2 F CB 0.345 39.403 39.000 0.097 0.000 1.001 -2 F HN 0.601 nan 8.300 nan 0.000 0.479 -1 Q N -1.001 119.016 119.800 0.361 0.000 2.707 -1 Q HA 0.506 4.849 4.340 0.005 0.000 0.307 -1 Q C -0.129 176.024 176.000 0.256 0.000 0.934 -1 Q CA -0.556 55.381 55.803 0.224 0.000 0.753 -1 Q CB 0.418 29.285 28.738 0.215 0.000 1.478 -1 Q HN 0.086 nan 8.270 nan 0.000 0.458 3 L N 2.308 123.485 121.223 -0.076 0.000 2.282 3 L HA 0.434 4.777 4.340 0.005 0.000 0.288 3 L C 0.327 177.168 176.870 -0.048 0.000 1.033 3 L CA 0.124 54.857 54.840 -0.179 0.000 0.807 3 L CB 1.835 43.779 42.059 -0.191 0.000 1.209 3 L HN 0.835 nan 8.230 nan 0.000 0.423 4 S N 4.291 120.005 115.700 0.024 0.000 2.533 4 S HA 0.295 4.768 4.470 0.005 0.000 0.282 4 S C 0.017 174.641 174.600 0.040 0.000 1.304 4 S CA -0.255 58.015 58.200 0.117 0.000 1.063 4 S CB 0.305 63.634 63.200 0.215 0.000 0.881 4 S HN 0.314 nan 8.310 nan 0.000 0.493 5 I N 4.991 125.579 120.570 0.030 0.000 2.315 5 I HA 0.255 4.428 4.170 0.005 0.000 0.291 5 I C -2.242 173.916 176.117 0.067 0.000 1.006 5 I CA -2.527 58.785 61.300 0.021 0.000 1.265 5 I CB 1.028 39.025 38.000 -0.005 0.000 1.387 5 I HN 0.302 nan 8.210 nan 0.000 0.475 6 P HA -0.001 nan 4.420 nan 0.000 0.261 6 P C -0.961 176.472 177.300 0.223 0.000 1.183 6 P CA 0.445 63.641 63.100 0.159 0.000 0.761 6 P CB 0.459 32.235 31.700 0.126 0.000 0.785 7 S N 2.338 118.156 115.700 0.197 0.000 2.532 7 S HA 0.285 4.758 4.470 0.005 0.000 0.299 7 S C -0.587 173.941 174.600 -0.120 0.000 1.105 7 S CA -0.676 57.570 58.200 0.078 0.000 1.018 7 S CB 1.264 64.488 63.200 0.040 0.000 1.021 7 S HN 0.408 nan 8.310 nan 0.000 0.483 8 Q N 2.457 122.066 119.800 -0.318 0.000 2.286 8 Q HA 0.366 4.709 4.340 0.005 0.000 0.257 8 Q C -0.881 174.913 176.000 -0.342 0.000 0.941 8 Q CA -0.392 54.975 55.803 -0.726 0.000 0.912 8 Q CB 0.648 28.990 28.738 -0.660 0.000 1.192 8 Q HN 0.491 nan 8.270 nan 0.000 0.410 9 V N 5.605 125.333 119.914 -0.309 0.000 2.470 9 V HA 0.020 4.143 4.120 0.005 0.000 0.276 9 V C 0.894 176.905 176.094 -0.138 0.000 1.040 9 V CA 0.171 62.374 62.300 -0.162 0.000 1.008 9 V CB 0.930 32.682 31.823 -0.118 0.000 0.990 9 V HN 0.822 nan 8.190 nan 0.000 0.477 10 V N 1.813 121.671 119.914 -0.093 0.000 3.604 10 V HA 0.805 4.928 4.120 0.005 0.000 0.277 10 V C 0.463 176.529 176.094 -0.047 0.000 1.399 10 V CA 0.568 62.826 62.300 -0.069 0.000 1.034 10 V CB 0.194 31.981 31.823 -0.059 0.000 0.824 10 V HN 0.932 nan 8.190 nan 0.000 0.439 11 A N -0.316 122.478 122.820 -0.043 0.000 2.594 11 A HA 0.807 5.130 4.320 0.005 0.000 0.296 11 A C -1.362 176.203 177.584 -0.032 0.000 1.061 11 A CA -0.366 51.652 52.037 -0.032 0.000 0.689 11 A CB 2.096 21.082 19.000 -0.024 0.000 1.280 11 A HN 0.549 nan 8.150 nan 0.000 0.406 12 V N 1.768 121.665 119.914 -0.028 0.000 2.577 12 V HA 0.576 4.699 4.120 0.005 0.000 0.303 12 V C -1.296 174.783 176.094 -0.025 0.000 1.042 12 V CA -0.411 61.871 62.300 -0.029 0.000 0.872 12 V CB 2.020 33.825 31.823 -0.030 0.000 0.998 12 V HN 0.897 nan 8.190 nan 0.000 0.423 13 D N 3.281 123.665 120.400 -0.027 0.000 2.404 13 D HA 0.292 4.935 4.640 0.005 0.000 0.267 13 D C 0.682 176.961 176.300 -0.034 0.000 1.194 13 D CA -0.277 53.708 54.000 -0.025 0.000 0.910 13 D CB 0.758 41.547 40.800 -0.019 0.000 1.090 13 D HN 0.395 nan 8.370 nan 0.000 0.511 14 N N 1.537 120.215 118.700 -0.036 0.000 2.309 14 N HA -0.099 4.644 4.740 0.005 0.000 0.182 14 N C 1.185 176.667 175.510 -0.047 0.000 1.018 14 N CA 0.676 53.697 53.050 -0.048 0.000 0.876 14 N CB 0.373 38.835 38.487 -0.041 0.000 0.972 14 N HN 0.602 nan 8.380 nan 0.000 0.434 15 E N 0.629 120.810 120.200 -0.032 0.000 2.106 15 E HA -0.051 4.302 4.350 0.005 0.000 0.192 15 E C 1.158 177.744 176.600 -0.024 0.000 0.984 15 E CA 0.686 57.071 56.400 -0.025 0.000 0.806 15 E CB 0.056 29.747 29.700 -0.015 0.000 0.750 15 E HN 0.308 nan 8.360 nan 0.000 0.458 16 R N 0.637 121.123 120.500 -0.023 0.000 2.356 16 R HA 0.085 4.428 4.340 0.005 0.000 0.234 16 R C -0.169 176.113 176.300 -0.029 0.000 0.929 16 R CA -0.027 56.064 56.100 -0.014 0.000 1.084 16 R CB 0.233 30.531 30.300 -0.003 0.000 1.105 16 R HN 0.151 nan 8.270 nan 0.000 0.515 17 Q N 1.205 120.961 119.800 -0.072 0.000 2.431 17 Q HA -0.186 4.157 4.340 0.005 0.000 0.344 17 Q C -0.682 175.273 176.000 -0.075 0.000 1.384 17 Q CA 1.036 56.755 55.803 -0.139 0.000 0.984 17 Q CB -1.373 27.164 28.738 -0.334 0.000 1.204 17 Q HN 0.448 nan 8.270 nan 0.000 0.392 18 S N -1.819 113.855 115.700 -0.043 0.000 2.588 18 S HA 0.880 5.353 4.470 0.005 0.000 0.275 18 S C -0.313 174.274 174.600 -0.023 0.000 1.130 18 S CA -0.333 57.856 58.200 -0.019 0.000 0.855 18 S CB 2.905 66.105 63.200 0.001 0.000 1.116 18 S HN 0.615 nan 8.310 nan 0.000 0.472 19 V N -1.446 118.459 119.914 -0.015 0.000 3.007 19 V HA 0.858 4.981 4.120 0.005 0.000 0.311 19 V C -0.607 175.478 176.094 -0.015 0.000 1.120 19 V CA -0.679 61.608 62.300 -0.020 0.000 0.980 19 V CB 1.390 33.198 31.823 -0.025 0.000 1.033 19 V HN 0.961 nan 8.190 nan 0.000 0.429 20 T N 3.128 117.669 114.554 -0.022 0.000 2.794 20 T HA 0.715 5.068 4.350 0.005 0.000 0.280 20 T C -0.150 174.531 174.700 -0.032 0.000 0.987 20 T CA -0.346 61.742 62.100 -0.020 0.000 0.993 20 T CB 1.322 70.178 68.868 -0.020 0.000 0.939 20 T HN 1.379 nan 8.240 nan 0.000 0.449 21 V N 0.192 120.091 119.914 -0.026 0.000 2.815 21 V HA 0.709 4.832 4.120 0.005 0.000 0.314 21 V C -0.764 175.310 176.094 -0.033 0.000 1.064 21 V CA -1.015 61.261 62.300 -0.040 0.000 0.952 21 V CB 2.238 34.046 31.823 -0.024 0.000 1.020 21 V HN 0.833 nan 8.190 nan 0.000 0.439 22 D N 1.820 122.191 120.400 -0.048 0.000 2.344 22 D HA 0.440 5.083 4.640 0.005 0.000 0.239 22 D C -1.005 175.290 176.300 -0.009 0.000 1.064 22 D CA -0.129 53.854 54.000 -0.028 0.000 0.829 22 D CB 2.112 42.893 40.800 -0.033 0.000 1.129 22 D HN 0.774 nan 8.370 nan 0.000 0.506 23 T N 5.017 119.572 114.554 0.002 0.000 2.833 23 T HA 0.252 4.605 4.350 0.005 0.000 0.297 23 T C 0.866 175.571 174.700 0.008 0.000 1.015 23 T CA -0.532 61.575 62.100 0.011 0.000 0.963 23 T CB 0.601 69.467 68.868 -0.003 0.000 0.955 23 T HN 0.502 nan 8.240 nan 0.000 0.449 24 L N 2.558 123.795 121.223 0.022 0.000 3.829 24 L HA -0.309 4.034 4.340 0.005 0.000 0.440 24 L C 1.464 178.340 176.870 0.009 0.000 1.192 24 L CA 0.851 55.701 54.840 0.016 0.000 0.848 24 L CB -1.932 40.129 42.059 0.003 0.000 1.744 24 L HN 1.150 nan 8.230 nan 0.000 0.920 25 G N -2.200 106.607 108.800 0.012 0.000 2.175 25 G HA2 -0.249 3.714 3.960 0.005 0.000 0.244 25 G HA3 -0.249 3.714 3.960 0.005 0.000 0.244 25 G C 0.108 175.007 174.900 -0.000 0.000 0.982 25 G CA -0.055 45.049 45.100 0.006 0.000 0.641 25 G HN 0.311 nan 8.290 nan 0.000 0.527 26 V N 2.750 122.662 119.914 -0.003 0.000 2.394 26 V HA 0.583 4.706 4.120 0.005 0.000 0.282 26 V C 0.569 176.659 176.094 -0.007 0.000 1.031 26 V CA -0.945 61.351 62.300 -0.006 0.000 0.881 26 V CB 1.486 33.303 31.823 -0.010 0.000 0.982 26 V HN 0.308 nan 8.190 nan 0.000 0.451 27 R N 4.622 125.118 120.500 -0.006 0.000 2.368 27 R HA 0.668 5.011 4.340 0.005 0.000 0.302 27 R C -0.493 175.806 176.300 -0.003 0.000 1.002 27 R CA -0.545 55.551 56.100 -0.007 0.000 0.929 27 R CB 1.633 31.928 30.300 -0.008 0.000 1.073 27 R HN 0.624 nan 8.270 nan 0.000 0.464 28 R N 1.020 121.519 120.500 -0.000 0.000 2.621 28 R HA 0.256 4.599 4.340 0.005 0.000 0.284 28 R C -1.240 175.065 176.300 0.008 0.000 0.998 28 R CA -0.842 55.263 56.100 0.008 0.000 0.895 28 R CB 2.044 32.354 30.300 0.017 0.000 1.195 28 R HN 0.456 nan 8.270 nan 0.000 0.450 29 D N 2.268 122.675 120.400 0.010 0.000 2.198 29 D HA 0.347 4.990 4.640 0.005 0.000 0.245 29 D C -0.534 175.777 176.300 0.019 0.000 1.079 29 D CA -0.165 53.841 54.000 0.010 0.000 0.854 29 D CB 1.921 42.726 40.800 0.009 0.000 1.148 29 D HN 0.243 nan 8.370 nan 0.000 0.456 30 V N -0.524 119.403 119.914 0.020 0.000 2.925 30 V HA 0.603 4.726 4.120 0.005 0.000 0.311 30 V C 0.154 176.269 176.094 0.034 0.000 1.104 30 V CA -1.070 61.249 62.300 0.032 0.000 0.954 30 V CB 1.792 33.638 31.823 0.039 0.000 1.022 30 V HN 0.438 nan 8.190 nan 0.000 0.427 31 S N 2.397 118.130 115.700 0.056 0.000 2.552 31 S HA 0.169 4.642 4.470 0.005 0.000 0.289 31 S C 1.122 175.761 174.600 0.065 0.000 1.304 31 S CA 0.321 58.575 58.200 0.090 0.000 1.063 31 S CB 0.748 64.050 63.200 0.169 0.000 0.848 31 S HN 2.064 nan 8.310 nan 0.000 0.499 32 S N 3.008 118.716 115.700 0.013 0.000 2.582 32 S HA 0.186 4.659 4.470 0.005 0.000 0.234 32 S C 0.880 175.453 174.600 -0.044 0.000 0.961 32 S CA -0.170 58.014 58.200 -0.028 0.000 0.953 32 S CB -0.471 62.689 63.200 -0.066 0.000 0.800 32 S HN 0.881 nan 8.310 nan 0.000 0.471 33 H N 1.333 120.396 119.070 -0.012 0.000 2.422 33 H HA 0.187 4.744 4.556 0.002 0.000 0.298 33 H C 0.811 176.128 175.328 -0.018 0.000 1.098 33 H CA 1.576 57.618 56.048 -0.010 0.000 1.315 33 H CB -0.040 29.720 29.762 -0.003 0.000 1.382 33 H HN 0.408 nan 8.280 nan 0.000 0.523 37 E N 1.055 121.252 120.200 -0.005 0.000 2.430 37 E HA 0.664 5.017 4.350 0.005 0.000 0.279 37 E C -3.266 173.328 176.600 -0.009 0.000 1.003 37 E CA -2.222 54.175 56.400 -0.005 0.000 0.801 37 E CB 0.479 30.180 29.700 0.001 0.000 1.313 37 E HN 0.002 nan 8.360 nan 0.000 0.459 38 P HA 0.165 nan 4.420 nan 0.000 0.268 38 P C -0.930 176.362 177.300 -0.013 0.000 1.205 38 P CA 0.057 63.148 63.100 -0.016 0.000 0.771 38 P CB 0.389 32.081 31.700 -0.014 0.000 0.858 39 L N 1.590 122.801 121.223 -0.019 0.000 2.330 39 L HA 0.827 5.170 4.340 0.005 0.000 0.271 39 L C 0.171 177.027 176.870 -0.023 0.000 1.013 39 L CA -0.862 53.967 54.840 -0.019 0.000 0.816 39 L CB 1.895 43.939 42.059 -0.025 0.000 1.287 39 L HN 0.390 nan 8.230 nan 0.000 0.435 40 A N 1.805 124.610 122.820 -0.024 0.000 2.479 40 A HA 0.695 5.018 4.320 0.005 0.000 0.296 40 A C -0.591 176.970 177.584 -0.039 0.000 1.121 40 A CA -0.731 51.291 52.037 -0.026 0.000 0.743 40 A CB 1.034 20.025 19.000 -0.015 0.000 1.323 40 A HN 0.614 nan 8.150 nan 0.000 0.415 41 I N 1.307 121.853 120.570 -0.039 0.000 2.826 41 I HA 0.181 4.354 4.170 0.005 0.000 0.295 41 I C 1.550 177.637 176.117 -0.051 0.000 1.213 41 I CA 2.101 63.370 61.300 -0.051 0.000 1.436 41 I CB 0.037 38.015 38.000 -0.037 0.000 1.348 41 I HN 1.227 nan 8.210 nan 0.000 0.570 42 G N 3.928 112.674 108.800 -0.090 0.000 2.217 42 G HA2 -0.223 3.740 3.960 0.005 0.000 0.246 42 G HA3 -0.223 3.740 3.960 0.005 0.000 0.246 42 G C 0.061 174.916 174.900 -0.075 0.000 0.990 42 G CA -0.250 44.803 45.100 -0.079 0.000 0.627 42 G HN 0.608 nan 8.290 nan 0.000 0.522 43 D N -0.128 120.224 120.400 -0.081 0.000 2.382 43 D HA 0.493 5.136 4.640 0.005 0.000 0.240 43 D C 0.088 176.287 176.300 -0.169 0.000 1.146 43 D CA 0.393 54.377 54.000 -0.027 0.000 0.897 43 D CB 0.350 41.137 40.800 -0.022 0.000 1.197 43 D HN 0.268 nan 8.370 nan 0.000 0.432 44 Y N -0.367 119.939 120.300 0.009 0.000 2.377 44 Y HA 0.403 4.956 4.550 0.006 0.000 0.339 44 Y C 0.331 176.241 175.900 0.017 0.000 1.011 44 Y CA -0.804 57.303 58.100 0.012 0.000 1.093 44 Y CB 1.656 40.122 38.460 0.010 0.000 1.201 44 Y HN 0.075 nan 8.280 nan 0.000 0.455 45 V N 1.893 121.878 119.914 0.119 0.000 2.914 45 V HA 0.668 4.791 4.120 0.005 0.000 0.314 45 V C -1.035 175.131 176.094 0.120 0.000 1.084 45 V CA -1.257 61.101 62.300 0.097 0.000 0.963 45 V CB 1.939 33.789 31.823 0.046 0.000 1.025 45 V HN 0.645 nan 8.190 nan 0.000 0.432 46 L N 3.535 124.827 121.223 0.116 0.000 2.322 46 L HA 0.659 5.002 4.340 0.005 0.000 0.279 46 L C -0.591 176.372 176.870 0.155 0.000 1.036 46 L CA -0.427 54.495 54.840 0.138 0.000 0.807 46 L CB 1.731 43.869 42.059 0.131 0.000 1.226 46 L HN 0.576 nan 8.230 nan 0.000 0.433 47 I N 2.536 123.229 120.570 0.205 0.000 2.569 47 I HA 0.451 4.624 4.170 0.005 0.000 0.296 47 I C -0.603 175.642 176.117 0.213 0.000 1.028 47 I CA -0.570 60.832 61.300 0.170 0.000 1.082 47 I CB 1.806 39.933 38.000 0.212 0.000 1.264 47 I HN 0.640 nan 8.210 nan 0.000 0.429 48 H N 4.751 123.745 119.070 -0.126 0.000 3.016 48 H HA 0.535 5.095 4.556 0.006 0.000 0.362 48 H C -1.388 173.643 175.328 -0.495 0.000 1.233 48 H CA -1.004 54.781 56.048 -0.439 0.000 1.124 48 H CB 1.479 31.136 29.762 -0.175 0.000 1.850 48 H HN 0.381 nan 8.280 nan 0.000 0.549 49 I N 1.737 121.948 120.570 -0.599 0.000 2.471 49 I HA 0.390 4.562 4.170 0.005 0.000 0.286 49 I C 0.874 176.949 176.117 -0.070 0.000 1.079 49 I CA 0.840 61.951 61.300 -0.314 0.000 1.398 49 I CB 0.929 38.787 38.000 -0.236 0.000 1.403 49 I HN 0.820 nan 8.210 nan 0.000 0.530 50 G N 5.549 114.317 108.800 -0.052 0.000 2.846 50 G HA2 0.768 4.731 3.960 0.005 0.000 0.299 50 G HA3 0.768 4.731 3.960 0.005 0.000 0.299 50 G C -1.331 173.685 174.900 0.193 0.000 1.242 50 G CA -0.512 44.634 45.100 0.077 0.000 0.800 50 G HN 0.554 nan 8.290 nan 0.000 0.538 51 F N -1.664 118.273 119.950 -0.022 0.000 2.817 51 F HA 0.818 5.348 4.527 0.004 0.000 0.317 51 F C -0.621 175.172 175.800 -0.010 0.000 1.168 51 F CA -1.053 56.933 58.000 -0.023 0.000 0.911 51 F CB 1.209 40.198 39.000 -0.018 0.000 1.337 51 F HN 0.876 nan 8.300 nan 0.000 0.464 55 K N 1.777 122.187 120.400 0.017 0.000 2.295 55 K HA 0.472 4.795 4.320 0.005 0.000 0.270 55 K C -1.013 175.591 176.600 0.007 0.000 1.011 55 K CA -0.160 56.133 56.287 0.010 0.000 0.953 55 K CB 0.867 33.373 32.500 0.010 0.000 0.956 55 K HN 0.505 nan 8.250 nan 0.000 0.477 56 I N 2.298 122.869 120.570 0.002 0.000 2.545 56 I HA 0.145 4.318 4.170 0.005 0.000 0.292 56 I C -0.876 175.242 176.117 0.001 0.000 1.040 56 I CA -0.877 60.424 61.300 0.002 0.000 1.068 56 I CB 1.777 39.776 38.000 -0.002 0.000 1.251 56 I HN 0.763 nan 8.210 nan 0.000 0.424 57 D N 5.362 125.765 120.400 0.005 0.000 2.583 57 D HA -0.102 4.541 4.640 0.005 0.000 0.232 57 D C 1.426 177.727 176.300 0.002 0.000 1.128 57 D CA 0.564 54.567 54.000 0.005 0.000 0.859 57 D CB 0.897 41.701 40.800 0.007 0.000 1.169 57 D HN 0.563 nan 8.370 nan 0.000 0.481 58 R N 3.332 123.832 120.500 0.000 0.000 2.081 58 R HA -0.208 4.135 4.340 0.005 0.000 0.235 58 R C 1.196 177.496 176.300 0.001 0.000 1.131 58 R CA 1.430 57.529 56.100 -0.002 0.000 0.960 58 R CB -0.104 30.194 30.300 -0.003 0.000 0.856 58 R HN 0.506 nan 8.270 nan 0.000 0.436 59 N N 0.988 119.690 118.700 0.004 0.000 2.166 59 N HA -0.143 4.600 4.740 0.005 0.000 0.186 59 N C 1.114 176.631 175.510 0.012 0.000 1.019 59 N CA 1.502 54.556 53.050 0.007 0.000 0.856 59 N CB -0.385 38.106 38.487 0.007 0.000 0.993 59 N HN 0.323 nan 8.380 nan 0.000 0.426 60 D N 0.927 121.335 120.400 0.013 0.000 2.117 60 D HA -0.024 4.619 4.640 0.005 0.000 0.198 60 D C 1.885 178.201 176.300 0.028 0.000 0.982 60 D CA 1.034 55.047 54.000 0.021 0.000 0.828 60 D CB -0.348 40.465 40.800 0.021 0.000 0.967 60 D HN 0.192 nan 8.370 nan 0.000 0.464 61 A N 0.938 123.766 122.820 0.013 0.000 1.851 61 A HA -0.176 4.147 4.320 0.005 0.000 0.216 61 A C 2.411 179.999 177.584 0.007 0.000 1.195 61 A CA 1.229 53.266 52.037 0.000 0.000 0.622 61 A CB -0.998 17.988 19.000 -0.024 0.000 0.831 61 A HN 0.225 nan 8.150 nan 0.000 0.444 62 L N -1.010 120.216 121.223 0.005 0.000 2.079 62 L HA -0.281 4.062 4.340 0.005 0.000 0.210 62 L C 2.925 179.810 176.870 0.025 0.000 1.081 62 L CA 1.751 56.597 54.840 0.009 0.000 0.752 62 L CB -0.571 41.490 42.059 0.004 0.000 0.896 62 L HN 0.508 nan 8.230 nan 0.000 0.433 63 Q N -0.537 119.281 119.800 0.029 0.000 2.079 63 Q HA -0.170 4.173 4.340 0.005 0.000 0.200 63 Q C 2.444 178.480 176.000 0.059 0.000 0.974 63 Q CA 1.889 57.713 55.803 0.035 0.000 0.840 63 Q CB -0.119 28.636 28.738 0.028 0.000 0.898 63 Q HN 0.603 nan 8.270 nan 0.000 0.430 64 S N 0.299 116.053 115.700 0.090 0.000 2.428 64 S HA -0.040 4.433 4.470 0.005 0.000 0.230 64 S C 1.902 176.660 174.600 0.262 0.000 1.014 64 S CA 0.422 58.721 58.200 0.165 0.000 0.957 64 S CB -0.320 63.026 63.200 0.243 0.000 0.784 64 S HN 0.270 nan 8.310 nan 0.000 0.499 65 L N 1.163 122.489 121.223 0.170 0.000 2.131 65 L HA -0.081 4.262 4.340 0.005 0.000 0.210 65 L C 2.907 179.873 176.870 0.160 0.000 1.092 65 L CA 1.499 56.434 54.840 0.158 0.000 0.759 65 L CB -0.509 41.560 42.059 0.017 0.000 0.903 65 L HN 0.422 nan 8.230 nan 0.000 0.435 66 E N -0.024 120.237 120.200 0.102 0.000 2.110 66 E HA -0.223 4.130 4.350 0.005 0.000 0.193 66 E C 2.315 178.956 176.600 0.067 0.000 0.988 66 E CA 1.011 57.452 56.400 0.068 0.000 0.804 66 E CB -0.037 29.687 29.700 0.040 0.000 0.745 66 E HN 0.488 nan 8.360 nan 0.000 0.458 67 L N -0.344 120.917 121.223 0.064 0.000 2.093 67 L HA -0.188 4.155 4.340 0.005 0.000 0.208 67 L C 2.178 179.035 176.870 -0.022 0.000 1.085 67 L CA 1.069 55.902 54.840 -0.011 0.000 0.755 67 L CB -0.425 41.586 42.059 -0.080 0.000 0.904 67 L HN 0.196 nan 8.230 nan 0.000 0.435 68 Y N 0.009 120.302 120.300 -0.011 0.000 2.145 68 Y HA -0.254 4.298 4.550 0.003 0.000 0.286 68 Y C 2.919 178.811 175.900 -0.012 0.000 1.145 68 Y CA 1.217 59.309 58.100 -0.013 0.000 1.148 68 Y CB -0.238 38.213 38.460 -0.015 0.000 0.981 68 Y HN 0.166 nan 8.280 nan 0.000 0.507 69 Q N 0.268 120.163 119.800 0.159 0.000 2.124 69 Q HA -0.226 4.117 4.340 0.005 0.000 0.202 69 Q C 1.971 177.998 176.000 0.045 0.000 0.977 69 Q CA 1.562 57.413 55.803 0.079 0.000 0.850 69 Q CB -0.281 28.491 28.738 0.056 0.000 0.901 69 Q HN 0.659 nan 8.270 nan 0.000 0.429 70 E N 0.367 120.586 120.200 0.032 0.000 2.106 70 E HA -0.126 4.227 4.350 0.005 0.000 0.192 70 E C 2.090 178.690 176.600 0.001 0.000 0.984 70 E CA 0.564 56.970 56.400 0.010 0.000 0.806 70 E CB -0.049 29.650 29.700 -0.002 0.000 0.750 70 E HN 0.330 nan 8.360 nan 0.000 0.458 71 I N 0.564 121.130 120.570 -0.005 0.000 2.142 71 I HA -0.272 3.901 4.170 0.005 0.000 0.240 71 I C 2.357 178.477 176.117 0.005 0.000 1.078 71 I CA 0.865 62.156 61.300 -0.016 0.000 1.343 71 I CB -0.254 37.720 38.000 -0.043 0.000 1.046 71 I HN -0.007 nan 8.210 nan 0.000 0.405 72 V N 0.302 120.231 119.914 0.025 0.000 2.332 72 V HA -0.310 3.813 4.120 0.005 0.000 0.248 72 V C 2.521 178.623 176.094 0.014 0.000 1.055 72 V CA 2.272 64.587 62.300 0.025 0.000 1.038 72 V CB -0.746 31.099 31.823 0.035 0.000 0.651 72 V HN 0.392 nan 8.190 nan 0.000 0.450 73 S N -0.672 115.036 115.700 0.013 0.000 2.383 73 S HA -0.265 4.208 4.470 0.005 0.000 0.229 73 S C 2.016 176.618 174.600 0.003 0.000 1.030 73 S CA 1.981 60.186 58.200 0.008 0.000 1.002 73 S CB -0.288 62.916 63.200 0.007 0.000 0.829 73 S HN 0.639 nan 8.310 nan 0.000 0.467 74 K N 0.741 121.142 120.400 0.000 0.000 2.103 74 K HA 0.134 4.457 4.320 0.005 0.000 0.204 74 K C 1.441 178.040 176.600 -0.003 0.000 1.052 74 K CA 0.845 57.130 56.287 -0.003 0.000 0.945 74 K CB 0.002 32.497 32.500 -0.008 0.000 0.722 74 K HN 0.281 nan 8.250 nan 0.000 0.443 75 L N 0.430 121.652 121.223 -0.001 0.000 2.640 75 L HA 0.176 4.519 4.340 0.005 0.000 0.230 75 L C 0.665 177.536 176.870 0.002 0.000 1.123 75 L CA -0.428 54.412 54.840 -0.001 0.000 0.900 75 L CB 0.287 42.345 42.059 -0.002 0.000 1.146 75 L HN 0.205 nan 8.230 nan 0.000 0.484 76 E N 0.000 120.202 120.200 0.003 0.000 2.725 76 E HA 0.000 4.353 4.350 0.005 0.000 0.291 76 E CA 0.000 56.402 56.400 0.003 0.000 0.976 76 E CB 0.000 29.703 29.700 0.004 0.000 0.812 76 E HN 0.000 nan 8.360 nan 0.000 0.440