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 3bbx_1_W DATA FIRST_RESID 1 DATA SEQUENCE AHKKAGGSTR NGRDSEAKRL GVKRFGGESV LAGSIIVRQR GTKFHAGANV DATA SEQUENCE GCGRDHTLFA KADGKVKFEV KGPKNRKFIS IEAE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.653 177.584 0.114 0.000 1.274 1 A CA 0.000 52.077 52.037 0.066 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 H N 1.341 120.411 119.070 -0.001 0.000 3.440 2 H HA 0.329 4.885 4.556 -0.000 0.000 0.232 2 H C 0.229 175.556 175.328 -0.001 0.000 1.130 2 H CA 0.965 57.013 56.048 -0.001 0.000 1.459 2 H CB 0.178 29.940 29.762 -0.001 0.000 1.607 2 H HN 0.220 nan 8.280 nan 0.000 0.515 3 K N 2.692 123.034 120.400 -0.096 0.000 2.896 3 K HA 0.139 4.459 4.320 -0.000 0.000 0.210 3 K C -0.207 176.273 176.600 -0.199 0.000 1.116 3 K CA -0.335 55.880 56.287 -0.121 0.000 1.050 3 K CB 0.595 33.066 32.500 -0.049 0.000 0.812 3 K HN 0.218 nan 8.250 nan 0.000 0.462 4 K N 1.088 121.224 120.400 -0.440 0.000 2.293 4 K HA 0.587 4.907 4.320 -0.000 0.000 0.267 4 K C -0.649 175.735 176.600 -0.360 0.000 1.010 4 K CA -0.160 55.899 56.287 -0.380 0.000 0.875 4 K CB 1.357 33.628 32.500 -0.382 0.000 1.106 4 K HN 0.152 nan 8.250 nan 0.000 0.450 5 A N 3.297 126.012 122.820 -0.174 0.000 2.446 5 A HA 0.297 4.617 4.320 -0.000 0.000 0.218 5 A C 0.770 178.318 177.584 -0.060 0.000 1.200 5 A CA 0.330 52.301 52.037 -0.109 0.000 1.259 5 A CB -0.672 18.267 19.000 -0.102 0.000 1.136 5 A HN 0.961 nan 8.150 nan 0.000 0.450 6 G N 0.986 109.754 108.800 -0.053 0.000 2.752 6 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.349 6 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.349 6 G C 1.966 176.849 174.900 -0.029 0.000 1.181 6 G CA 2.946 48.027 45.100 -0.032 0.000 0.949 6 G HN 2.285 nan 8.290 nan 0.000 0.562 7 G N -1.666 107.121 108.800 -0.023 0.000 2.530 7 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.247 7 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.247 7 G C 1.497 176.388 174.900 -0.015 0.000 1.067 7 G CA 2.279 47.368 45.100 -0.019 0.000 0.650 7 G HN 2.538 nan 8.290 nan 0.000 0.531 8 S N -1.518 114.172 115.700 -0.016 0.000 3.476 8 S HA -0.256 4.214 4.470 -0.000 0.000 0.309 8 S C 0.671 175.264 174.600 -0.012 0.000 1.222 8 S CA 2.267 60.460 58.200 -0.013 0.000 0.922 8 S CB -2.617 60.578 63.200 -0.009 0.000 1.023 8 S HN 2.430 nan 8.310 nan 0.000 0.591 9 T N 0.686 115.231 114.554 -0.014 0.000 3.145 9 T HA 0.585 4.935 4.350 -0.000 0.000 0.348 9 T C -0.100 174.592 174.700 -0.013 0.000 1.299 9 T CA -0.729 61.364 62.100 -0.012 0.000 1.037 9 T CB 0.202 69.062 68.868 -0.013 0.000 1.122 9 T HN 0.665 nan 8.240 nan 0.000 0.600 10 R N 2.342 122.835 120.500 -0.011 0.000 3.172 10 R HA 0.139 4.479 4.340 -0.000 0.000 0.259 10 R C 0.187 176.481 176.300 -0.009 0.000 1.618 10 R CA -0.569 55.524 56.100 -0.011 0.000 1.047 10 R CB -0.719 29.573 30.300 -0.014 0.000 1.438 10 R HN 0.568 nan 8.270 nan 0.000 0.427 11 N N 2.635 121.329 118.700 -0.009 0.000 1.004 11 N HA -0.374 4.366 4.740 -0.000 0.000 0.148 11 N C 1.281 176.787 175.510 -0.007 0.000 0.247 11 N CA 3.279 56.325 53.050 -0.007 0.000 0.974 11 N CB -0.960 37.522 38.487 -0.008 0.000 1.558 11 N HN 1.009 nan 8.380 nan 0.000 0.838 12 G N -3.011 105.784 108.800 -0.008 0.000 2.699 12 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.198 12 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.198 12 G C -0.190 174.705 174.900 -0.008 0.000 1.033 12 G CA 0.137 45.232 45.100 -0.008 0.000 0.728 12 G HN 0.627 nan 8.290 nan 0.000 0.484 13 R N 1.184 121.680 120.500 -0.008 0.000 3.333 13 R HA -0.129 4.211 4.340 -0.000 0.000 0.256 13 R C -0.397 175.898 176.300 -0.008 0.000 1.010 13 R CA 1.165 57.260 56.100 -0.008 0.000 0.680 13 R CB -2.612 27.683 30.300 -0.008 0.000 1.102 13 R HN 0.642 nan 8.270 nan 0.000 0.440 14 D N 0.808 121.203 120.400 -0.008 0.000 2.443 14 D HA 0.155 4.795 4.640 -0.000 0.000 0.234 14 D C 1.005 177.300 176.300 -0.009 0.000 1.172 14 D CA 0.937 54.932 54.000 -0.008 0.000 0.878 14 D CB 0.670 41.466 40.800 -0.006 0.000 1.204 14 D HN 0.486 nan 8.370 nan 0.000 0.453 15 S N -0.511 115.182 115.700 -0.011 0.000 2.752 15 S HA 0.434 4.904 4.470 -0.000 0.000 0.284 15 S C 0.618 175.209 174.600 -0.013 0.000 1.189 15 S CA -0.374 57.819 58.200 -0.012 0.000 0.835 15 S CB 2.265 65.456 63.200 -0.014 0.000 1.192 15 S HN 0.428 nan 8.310 nan 0.000 0.506 16 E N 0.039 120.230 120.200 -0.014 0.000 4.985 16 E HA -0.388 3.962 4.350 -0.000 0.000 0.192 16 E C 1.520 178.113 176.600 -0.011 0.000 1.005 16 E CA 2.721 59.112 56.400 -0.015 0.000 1.524 16 E CB -1.721 27.965 29.700 -0.023 0.000 1.766 16 E HN 1.201 nan 8.360 nan 0.000 0.347 17 A N 0.711 123.526 122.820 -0.008 0.000 1.909 17 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 17 A C 0.859 178.443 177.584 -0.000 0.000 1.223 17 A CA 2.476 54.512 52.037 -0.002 0.000 0.658 17 A CB -0.908 18.092 19.000 0.001 0.000 0.831 17 A HN 0.502 nan 8.150 nan 0.000 0.462 18 K N -0.196 120.202 120.400 -0.004 0.000 2.579 18 K HA -0.157 4.163 4.320 -0.000 0.000 0.267 18 K C 0.309 176.902 176.600 -0.011 0.000 1.011 18 K CA 1.160 57.443 56.287 -0.006 0.000 1.078 18 K CB -0.038 32.457 32.500 -0.008 0.000 0.782 18 K HN 0.508 nan 8.250 nan 0.000 0.468 19 R N 2.108 122.600 120.500 -0.014 0.000 2.788 19 R HA 0.062 4.402 4.340 -0.000 0.000 0.264 19 R C -0.153 176.116 176.300 -0.052 0.000 1.267 19 R CA -0.344 55.741 56.100 -0.025 0.000 1.213 19 R CB -1.140 29.148 30.300 -0.019 0.000 1.256 19 R HN 0.458 nan 8.270 nan 0.000 0.556 20 L N -1.455 119.735 121.223 -0.055 0.000 2.516 20 L HA 0.240 4.580 4.340 -0.000 0.000 0.288 20 L C 1.163 177.926 176.870 -0.178 0.000 1.246 20 L CA 0.846 55.633 54.840 -0.088 0.000 0.844 20 L CB -0.215 41.808 42.059 -0.061 0.000 1.106 20 L HN 0.377 nan 8.230 nan 0.000 0.509 21 G N 0.764 109.371 108.800 -0.321 0.000 2.171 21 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.238 21 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.238 21 G C 0.041 174.589 174.900 -0.588 0.000 1.039 21 G CA -0.233 44.495 45.100 -0.621 0.000 0.759 21 G HN 0.750 nan 8.290 nan 0.000 0.501 22 V N 0.329 120.016 119.914 -0.379 0.000 3.061 22 V HA 0.336 4.456 4.120 -0.000 0.000 0.306 22 V C 1.504 177.538 176.094 -0.100 0.000 1.118 22 V CA 0.980 63.188 62.300 -0.153 0.000 1.231 22 V CB 0.838 32.663 31.823 0.004 0.000 0.956 22 V HN 1.679 nan 8.190 nan 0.000 0.499 23 K N 2.390 122.778 120.400 -0.020 0.000 1.929 23 K HA -0.277 4.043 4.320 -0.000 0.000 0.545 23 K C -0.023 176.602 176.600 0.041 0.000 1.695 23 K CA 1.276 57.594 56.287 0.051 0.000 1.020 23 K CB -0.383 32.200 32.500 0.140 0.000 1.614 23 K HN 0.861 nan 8.250 nan 0.000 0.730 24 R N 0.959 121.537 120.500 0.131 0.000 2.308 24 R HA 0.284 4.624 4.340 -0.000 0.000 0.325 24 R C -0.443 176.021 176.300 0.273 0.000 1.161 24 R CA -0.733 55.472 56.100 0.174 0.000 1.022 24 R CB 0.098 30.601 30.300 0.337 0.000 1.091 24 R HN 0.255 nan 8.270 nan 0.000 0.497 25 F N 1.235 121.155 119.950 -0.050 0.000 2.266 25 F HA 0.230 4.757 4.527 -0.000 0.000 0.287 25 F C 2.078 177.862 175.800 -0.026 0.000 1.255 25 F CA 0.073 58.041 58.000 -0.053 0.000 1.201 25 F CB 0.028 38.996 39.000 -0.054 0.000 1.450 25 F HN 0.637 nan 8.300 nan 0.000 0.510 26 G N -0.526 108.331 108.800 0.094 0.000 2.448 26 G HA2 0.312 4.272 3.960 -0.000 0.000 0.219 26 G HA3 0.312 4.272 3.960 -0.000 0.000 0.219 26 G C 0.697 175.678 174.900 0.135 0.000 1.127 26 G CA 0.959 46.090 45.100 0.052 0.000 0.766 26 G HN 1.145 nan 8.290 nan 0.000 0.552 27 G N -1.221 107.670 108.800 0.151 0.000 2.249 27 G HA2 0.360 4.320 3.960 -0.000 0.000 0.089 27 G HA3 0.360 4.320 3.960 -0.000 0.000 0.089 27 G C -0.659 174.291 174.900 0.084 0.000 1.206 27 G CA 0.485 45.643 45.100 0.098 0.000 1.190 27 G HN 0.967 nan 8.290 nan 0.000 0.454 28 E N -1.506 118.729 120.200 0.058 0.000 7.836 28 E HA -0.070 4.280 4.350 -0.000 0.000 0.464 28 E C 0.444 177.057 176.600 0.021 0.000 0.603 28 E CA 1.027 57.454 56.400 0.045 0.000 1.065 28 E CB -1.077 28.662 29.700 0.065 0.000 0.978 28 E HN 1.070 nan 8.360 nan 0.000 0.262 29 S N 1.346 117.052 115.700 0.009 0.000 2.942 29 S HA 0.153 4.623 4.470 -0.000 0.000 0.244 29 S C 0.598 175.191 174.600 -0.011 0.000 1.011 29 S CA 0.177 58.369 58.200 -0.013 0.000 1.102 29 S CB -0.226 62.968 63.200 -0.011 0.000 0.812 29 S HN 0.338 nan 8.310 nan 0.000 0.486 30 V N 2.138 122.055 119.914 0.005 0.000 3.376 30 V HA 0.043 4.163 4.120 -0.000 0.000 0.303 30 V C 1.649 177.740 176.094 -0.005 0.000 1.100 30 V CA -0.135 62.167 62.300 0.005 0.000 1.126 30 V CB 0.356 32.189 31.823 0.016 0.000 1.085 30 V HN 0.329 nan 8.190 nan 0.000 0.480 31 L N 2.604 123.820 121.223 -0.012 0.000 1.925 31 L HA 0.110 4.450 4.340 -0.000 0.000 0.215 31 L C 1.265 178.138 176.870 0.006 0.000 1.082 31 L CA 2.275 57.109 54.840 -0.010 0.000 0.764 31 L CB -1.108 40.942 42.059 -0.016 0.000 0.887 31 L HN 1.079 nan 8.230 nan 0.000 0.432 32 A N -0.713 122.077 122.820 -0.050 0.000 1.426 32 A HA 0.076 4.396 4.320 -0.000 0.000 0.176 32 A C 1.040 178.599 177.584 -0.041 0.000 1.222 32 A CA 1.248 53.214 52.037 -0.118 0.000 0.603 32 A CB -1.778 17.087 19.000 -0.225 0.000 1.101 32 A HN 1.815 nan 8.150 nan 0.000 0.155 33 G N 0.363 109.127 108.800 -0.060 0.000 2.255 33 G HA2 0.177 4.137 3.960 -0.000 0.000 0.196 33 G HA3 0.177 4.137 3.960 -0.000 0.000 0.196 33 G C 0.744 175.653 174.900 0.016 0.000 0.998 33 G CA 0.928 46.020 45.100 -0.012 0.000 0.656 33 G HN 2.416 nan 8.290 nan 0.000 0.490 34 S N -0.077 115.631 115.700 0.012 0.000 2.563 34 S HA 0.530 5.000 4.470 -0.000 0.000 0.284 34 S C 1.103 175.717 174.600 0.023 0.000 1.331 34 S CA 1.000 59.215 58.200 0.026 0.000 1.047 34 S CB 1.048 64.254 63.200 0.009 0.000 0.859 34 S HN 1.303 nan 8.310 nan 0.000 0.514 35 I N 3.754 124.349 120.570 0.042 0.000 3.481 35 I HA 0.418 4.588 4.170 -0.000 0.000 0.267 35 I C 1.177 177.314 176.117 0.033 0.000 1.044 35 I CA 0.131 61.454 61.300 0.037 0.000 1.902 35 I CB -0.439 37.593 38.000 0.054 0.000 1.680 35 I HN 0.706 nan 8.210 nan 0.000 0.426 36 I N 0.410 121.018 120.570 0.063 0.000 3.334 36 I HA -0.046 4.124 4.170 -0.000 0.000 0.282 36 I C 1.034 177.112 176.117 -0.065 0.000 1.313 36 I CA 1.021 62.339 61.300 0.031 0.000 1.396 36 I CB -0.025 38.046 38.000 0.119 0.000 1.054 36 I HN 0.439 nan 8.210 nan 0.000 0.495 37 V N -1.075 118.800 119.914 -0.064 0.000 0.553 37 V HA -0.494 3.626 4.120 -0.000 0.000 0.092 37 V C 2.011 177.992 176.094 -0.188 0.000 2.050 37 V CA 1.618 63.852 62.300 -0.110 0.000 3.489 37 V CB -1.602 30.153 31.823 -0.113 0.000 0.781 37 V HN 0.445 nan 8.190 nan 0.000 0.813 38 R N 1.944 122.210 120.500 -0.391 0.000 2.249 38 R HA -0.188 4.152 4.340 -0.000 0.000 0.229 38 R C 0.819 176.949 176.300 -0.283 0.000 1.104 38 R CA 2.851 58.646 56.100 -0.508 0.000 0.876 38 R CB -0.682 28.954 30.300 -1.107 0.000 0.871 38 R HN 0.861 nan 8.270 nan 0.000 0.426 39 Q N -2.222 117.456 119.800 -0.202 0.000 3.217 39 Q HA -0.242 4.098 4.340 -0.000 0.000 0.025 39 Q C -0.498 175.640 176.000 0.232 0.000 1.708 39 Q CA 1.612 57.573 55.803 0.264 0.000 0.234 39 Q CB -0.432 28.372 28.738 0.111 0.000 0.989 39 Q HN 0.663 nan 8.270 nan 0.000 0.321 40 R N -0.021 120.610 120.500 0.219 0.000 3.167 40 R HA 0.620 4.960 4.340 -0.000 0.000 0.112 40 R C 0.189 176.528 176.300 0.065 0.000 0.610 40 R CA -0.656 55.521 56.100 0.127 0.000 0.397 40 R CB -0.437 29.951 30.300 0.147 0.000 0.732 40 R HN 0.609 nan 8.270 nan 0.000 0.329 41 G N -0.599 108.226 108.800 0.042 0.000 2.750 41 G HA2 0.353 4.313 3.960 -0.000 0.000 0.250 41 G HA3 0.353 4.313 3.960 -0.000 0.000 0.250 41 G C -0.188 174.713 174.900 0.002 0.000 1.230 41 G CA 0.910 46.017 45.100 0.013 0.000 0.883 41 G HN 0.422 nan 8.290 nan 0.000 0.573 42 T N -1.157 113.384 114.554 -0.021 0.000 3.978 42 T HA 0.116 4.466 4.350 -0.000 0.000 0.312 42 T C 0.165 174.826 174.700 -0.064 0.000 0.873 42 T CA 0.453 62.528 62.100 -0.042 0.000 1.238 42 T CB -0.498 68.326 68.868 -0.075 0.000 0.981 42 T HN 0.792 nan 8.240 nan 0.000 0.468 43 K N 0.425 120.763 120.400 -0.103 0.000 1.158 43 K HA -0.124 4.196 4.320 -0.000 0.000 0.761 43 K C -0.585 175.930 176.600 -0.141 0.000 1.935 43 K CA 0.581 56.821 56.287 -0.080 0.000 1.254 43 K CB -1.198 31.306 32.500 0.006 0.000 2.305 43 K HN 0.316 nan 8.250 nan 0.000 0.429 44 F N 3.479 123.334 119.950 -0.158 0.000 2.390 44 F HA -0.026 4.501 4.527 -0.000 0.000 0.339 44 F C 0.629 176.433 175.800 0.007 0.000 1.161 44 F CA 0.181 58.127 58.000 -0.088 0.000 0.940 44 F CB -1.136 37.847 39.000 -0.028 0.000 1.022 44 F HN 0.362 nan 8.300 nan 0.000 0.572 45 H N 3.359 122.468 119.070 0.065 0.000 3.058 45 H HA 0.326 4.882 4.556 -0.000 0.000 0.347 45 H C 0.611 176.049 175.328 0.183 0.000 1.087 45 H CA -0.356 55.738 56.048 0.076 0.000 1.375 45 H CB 0.015 29.754 29.762 -0.038 0.000 1.312 45 H HN 0.501 nan 8.280 nan 0.000 0.607 46 A N 1.219 124.185 122.820 0.244 0.000 2.600 46 A HA 0.504 4.824 4.320 -0.000 0.000 0.252 46 A C 1.102 178.746 177.584 0.099 0.000 1.200 46 A CA 0.188 52.312 52.037 0.146 0.000 0.981 46 A CB -0.529 18.539 19.000 0.113 0.000 1.207 46 A HN 1.391 nan 8.150 nan 0.000 0.577 47 G N -0.076 108.781 108.800 0.095 0.000 2.905 47 G HA2 0.349 4.309 3.960 -0.000 0.000 0.209 47 G HA3 0.349 4.309 3.960 -0.000 0.000 0.209 47 G C 0.014 174.952 174.900 0.064 0.000 0.658 47 G CA 0.255 45.395 45.100 0.066 0.000 0.826 47 G HN 1.774 nan 8.290 nan 0.000 0.359 48 A N 2.729 125.577 122.820 0.047 0.000 2.486 48 A HA 0.989 5.309 4.320 -0.000 0.000 0.289 48 A C 0.432 178.029 177.584 0.022 0.000 1.176 48 A CA 0.082 52.141 52.037 0.036 0.000 0.757 48 A CB 1.548 20.566 19.000 0.030 0.000 1.337 48 A HN 0.849 nan 8.150 nan 0.000 0.423 49 N N -2.056 116.654 118.700 0.016 0.000 2.479 49 N HA 0.350 5.090 4.740 -0.000 0.000 0.304 49 N C -1.456 174.057 175.510 0.004 0.000 1.439 49 N CA 0.833 53.887 53.050 0.008 0.000 1.666 49 N CB 1.062 39.556 38.487 0.012 0.000 0.828 49 N HN 1.294 nan 8.380 nan 0.000 1.390 50 V N -0.598 119.320 119.914 0.007 0.000 2.952 50 V HA 0.389 4.509 4.120 -0.000 0.000 0.262 50 V C 0.513 176.610 176.094 0.006 0.000 1.859 50 V CA 0.726 63.029 62.300 0.004 0.000 0.919 50 V CB 0.849 32.672 31.823 -0.001 0.000 1.378 50 V HN 0.984 nan 8.190 nan 0.000 0.440 51 G N 2.655 111.458 108.800 0.005 0.000 3.024 51 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.339 51 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.339 51 G C 1.288 176.192 174.900 0.007 0.000 1.200 51 G CA 1.499 46.602 45.100 0.005 0.000 0.968 51 G HN 1.863 nan 8.290 nan 0.000 0.593 52 C N 1.466 120.771 119.300 0.009 0.000 7.308 52 C HA 0.562 5.022 4.460 -0.000 0.000 0.282 52 C C 2.595 177.594 174.990 0.015 0.000 1.251 52 C CA 1.406 60.430 59.018 0.011 0.000 1.960 52 C CB -1.647 26.100 27.740 0.011 0.000 1.904 52 C HN 2.558 nan 8.230 nan 0.000 0.355 53 G N -0.321 108.489 108.800 0.017 0.000 2.622 53 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.272 53 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.272 53 G C -0.200 174.719 174.900 0.032 0.000 1.308 53 G CA 0.437 45.550 45.100 0.022 0.000 0.919 53 G HN 1.004 nan 8.290 nan 0.000 0.565 54 R N -0.677 119.846 120.500 0.039 0.000 2.983 54 R HA -0.118 4.222 4.340 -0.000 0.000 0.272 54 R C 0.581 176.929 176.300 0.080 0.000 0.926 54 R CA 1.029 57.164 56.100 0.058 0.000 0.667 54 R CB -1.699 28.635 30.300 0.056 0.000 1.540 54 R HN 1.066 nan 8.270 nan 0.000 0.467 55 D N 1.205 121.651 120.400 0.078 0.000 2.349 55 D HA -0.080 4.560 4.640 -0.000 0.000 0.239 55 D C -0.353 176.044 176.300 0.163 0.000 1.315 55 D CA 0.203 54.260 54.000 0.095 0.000 0.937 55 D CB 0.562 41.398 40.800 0.060 0.000 1.133 55 D HN 0.567 nan 8.370 nan 0.000 0.489 56 H N 0.633 119.736 119.070 0.054 0.000 2.651 56 H HA 0.149 4.705 4.556 -0.000 0.000 0.252 56 H C 0.376 175.763 175.328 0.100 0.000 1.365 56 H CA -0.319 55.773 56.048 0.073 0.000 1.539 56 H CB 0.357 30.157 29.762 0.062 0.000 1.621 56 H HN 0.373 nan 8.280 nan 0.000 0.526 57 T N 3.190 117.701 114.554 -0.071 0.000 2.505 57 T HA -0.225 4.125 4.350 -0.000 0.000 0.259 57 T C 1.724 176.416 174.700 -0.014 0.000 1.158 57 T CA 2.075 64.153 62.100 -0.037 0.000 1.190 57 T CB -0.189 68.671 68.868 -0.013 0.000 0.864 57 T HN 0.580 nan 8.240 nan 0.000 0.413 58 L N -2.000 119.174 121.223 -0.081 0.000 3.898 58 L HA -0.156 4.184 4.340 -0.000 0.000 0.382 58 L C -0.339 176.481 176.870 -0.083 0.000 0.711 58 L CA 1.651 56.370 54.840 -0.202 0.000 2.828 58 L CB -1.325 40.631 42.059 -0.172 0.000 0.852 58 L HN 0.393 nan 8.230 nan 0.000 0.694 59 F N 0.166 120.265 119.950 0.248 0.000 2.493 59 F HA 0.745 5.272 4.527 -0.000 0.000 0.329 59 F C 0.492 176.215 175.800 -0.128 0.000 1.126 59 F CA 0.246 58.355 58.000 0.182 0.000 0.937 59 F CB 1.724 40.782 39.000 0.097 0.000 1.146 59 F HN 0.274 nan 8.300 nan 0.000 0.442 60 A N 2.833 125.648 122.820 -0.008 0.000 2.438 60 A HA 0.545 4.865 4.320 -0.000 0.000 0.301 60 A C -0.253 177.349 177.584 0.031 0.000 1.101 60 A CA -0.681 51.199 52.037 -0.262 0.000 0.621 60 A CB 1.324 19.681 19.000 -1.072 0.000 1.350 60 A HN 0.615 nan 8.150 nan 0.000 0.496 61 K N -1.149 119.258 120.400 0.013 0.000 2.057 61 K HA 0.595 4.915 4.320 -0.000 0.000 0.209 61 K C 0.916 177.599 176.600 0.138 0.000 1.028 61 K CA 2.214 58.553 56.287 0.088 0.000 0.950 61 K CB 0.076 32.607 32.500 0.052 0.000 0.784 61 K HN 1.548 nan 8.250 nan 0.000 0.448 62 A N -0.774 122.109 122.820 0.106 0.000 2.654 62 A HA 0.251 4.571 4.320 -0.000 0.000 0.203 62 A C -0.797 176.843 177.584 0.093 0.000 1.306 62 A CA 0.275 52.392 52.037 0.133 0.000 1.041 62 A CB 0.511 19.556 19.000 0.075 0.000 1.217 62 A HN 0.383 nan 8.150 nan 0.000 0.510 63 D N -1.382 119.032 120.400 0.022 0.000 2.926 63 D HA 0.283 4.923 4.640 -0.000 0.000 0.234 63 D C 1.194 177.405 176.300 -0.149 0.000 1.434 63 D CA 0.678 54.654 54.000 -0.040 0.000 0.951 63 D CB -0.248 40.541 40.800 -0.018 0.000 1.500 63 D HN 0.120 nan 8.370 nan 0.000 0.558 64 G N 1.496 110.091 108.800 -0.342 0.000 2.514 64 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 64 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 64 G C 0.580 175.260 174.900 -0.368 0.000 1.198 64 G CA 0.906 45.682 45.100 -0.540 0.000 0.780 64 G HN 0.523 nan 8.290 nan 0.000 0.565 65 K N -1.093 119.082 120.400 -0.376 0.000 7.156 65 K HA -0.136 4.184 4.320 -0.000 0.000 0.723 65 K C -0.247 176.282 176.600 -0.117 0.000 2.501 65 K CA 0.881 57.063 56.287 -0.176 0.000 1.807 65 K CB -0.984 31.459 32.500 -0.096 0.000 1.947 65 K HN 1.010 nan 8.250 nan 0.000 0.300 66 V N 3.439 123.321 119.914 -0.052 0.000 6.822 66 V HA 0.109 4.229 4.120 -0.000 0.000 0.118 66 V C -0.920 175.210 176.094 0.060 0.000 0.978 66 V CA 0.566 62.875 62.300 0.014 0.000 0.760 66 V CB -0.426 31.424 31.823 0.045 0.000 1.396 66 V HN 0.884 nan 8.190 nan 0.000 0.657 67 K N 1.679 122.127 120.400 0.081 0.000 2.365 67 K HA -0.200 4.120 4.320 -0.000 0.000 0.242 67 K C 0.182 176.861 176.600 0.132 0.000 1.078 67 K CA 1.126 57.470 56.287 0.095 0.000 1.143 67 K CB -0.447 32.096 32.500 0.073 0.000 0.735 67 K HN 0.539 nan 8.250 nan 0.000 0.494 68 F N 3.052 123.004 119.950 0.003 0.000 1.990 68 F HA -0.173 4.354 4.527 -0.000 0.000 0.293 68 F C 1.936 177.739 175.800 0.004 0.000 1.244 68 F CA 1.969 59.969 58.000 0.001 0.000 1.153 68 F CB 0.099 39.099 39.000 -0.000 0.000 0.975 68 F HN 0.736 nan 8.300 nan 0.000 0.492 69 E N -1.173 118.725 120.200 -0.502 0.000 2.655 69 E HA 0.076 4.426 4.350 -0.000 0.000 0.212 69 E C 1.471 177.940 176.600 -0.220 0.000 0.927 69 E CA 0.479 56.527 56.400 -0.587 0.000 1.406 69 E CB 0.189 29.157 29.700 -1.219 0.000 1.385 69 E HN 0.271 nan 8.360 nan 0.000 0.748 70 V N 1.314 121.204 119.914 -0.040 0.000 2.667 70 V HA 0.066 4.186 4.120 -0.000 0.000 0.252 70 V C 1.157 177.254 176.094 0.005 0.000 1.065 70 V CA 1.306 63.616 62.300 0.016 0.000 1.083 70 V CB -0.254 31.618 31.823 0.082 0.000 0.692 70 V HN 0.019 nan 8.190 nan 0.000 0.468 71 K N 0.253 120.657 120.400 0.007 0.000 2.463 71 K HA 0.516 4.836 4.320 -0.000 0.000 0.255 71 K C 0.435 177.036 176.600 0.001 0.000 0.942 71 K CA -0.141 56.153 56.287 0.010 0.000 0.814 71 K CB 1.465 33.981 32.500 0.026 0.000 1.122 71 K HN 0.265 nan 8.250 nan 0.000 0.425 72 G N 5.454 114.254 108.800 -0.000 0.000 2.066 72 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.238 72 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.238 72 G C -2.203 172.693 174.900 -0.007 0.000 0.641 72 G CA -0.678 44.423 45.100 0.002 0.000 1.049 72 G HN 0.428 nan 8.290 nan 0.000 0.369 73 P HA -0.077 nan 4.420 nan 0.000 0.263 73 P C 0.983 178.268 177.300 -0.026 0.000 1.162 73 P CA 0.561 63.621 63.100 -0.066 0.000 0.758 73 P CB 0.510 32.156 31.700 -0.091 0.000 0.773 74 K N 1.367 121.753 120.400 -0.022 0.000 2.009 74 K HA -0.272 4.048 4.320 -0.000 0.000 0.262 74 K C 0.395 177.009 176.600 0.023 0.000 1.647 74 K CA 1.315 57.601 56.287 -0.002 0.000 0.655 74 K CB -1.382 31.116 32.500 -0.003 0.000 0.797 74 K HN 0.872 nan 8.250 nan 0.000 0.855 75 N N -1.284 117.437 118.700 0.035 0.000 3.535 75 N HA 0.004 4.744 4.740 -0.000 0.000 0.252 75 N C -1.461 174.094 175.510 0.075 0.000 1.205 75 N CA -0.210 52.881 53.050 0.070 0.000 0.665 75 N CB 0.299 38.857 38.487 0.118 0.000 1.665 75 N HN 0.727 nan 8.380 nan 0.000 0.310 76 R N 0.334 120.909 120.500 0.124 0.000 1.324 76 R HA -0.171 4.169 4.340 -0.000 0.000 0.434 76 R C -1.006 175.311 176.300 0.029 0.000 1.325 76 R CA 1.237 57.402 56.100 0.109 0.000 1.172 76 R CB -0.343 30.017 30.300 0.100 0.000 3.276 76 R HN 0.851 nan 8.270 nan 0.000 0.517 77 K N 1.264 121.644 120.400 -0.034 0.000 2.960 77 K HA 0.225 4.545 4.320 -0.000 0.000 0.286 77 K C 0.021 176.654 176.600 0.055 0.000 2.705 77 K CA 0.733 57.026 56.287 0.010 0.000 1.481 77 K CB -0.398 32.114 32.500 0.020 0.000 2.944 77 K HN 0.282 nan 8.250 nan 0.000 0.340 78 F N 1.104 120.942 119.950 -0.186 0.000 2.974 78 F HA 0.543 5.070 4.527 -0.000 0.000 0.357 78 F C -0.950 174.679 175.800 -0.285 0.000 1.114 78 F CA -0.551 57.339 58.000 -0.184 0.000 1.099 78 F CB 0.806 39.735 39.000 -0.118 0.000 1.205 78 F HN 0.010 nan 8.300 nan 0.000 0.535 79 I N 0.808 121.058 120.570 -0.534 0.000 2.441 79 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 79 I C 0.711 176.074 176.117 -1.257 0.000 1.049 79 I CA 0.350 61.185 61.300 -0.775 0.000 1.381 79 I CB 1.258 38.869 38.000 -0.649 0.000 1.409 79 I HN 0.090 nan 8.210 nan 0.000 0.523 80 S N 4.096 119.308 115.700 -0.814 0.000 4.403 80 S HA 0.288 4.758 4.470 -0.000 0.000 0.183 80 S C 0.508 174.936 174.600 -0.288 0.000 1.070 80 S CA 0.167 58.105 58.200 -0.436 0.000 1.145 80 S CB 0.547 63.572 63.200 -0.292 0.000 1.585 80 S HN 0.765 nan 8.310 nan 0.000 0.634 81 I N -0.354 120.015 120.570 -0.334 0.000 3.918 81 I HA 0.300 4.470 4.170 -0.000 0.000 0.272 81 I C 0.186 176.183 176.117 -0.200 0.000 1.070 81 I CA 0.388 61.489 61.300 -0.332 0.000 1.366 81 I CB -0.032 37.963 38.000 -0.008 0.000 1.983 81 I HN 0.040 nan 8.210 nan 0.000 0.392 82 E N 2.028 122.136 120.200 -0.152 0.000 2.206 82 E HA 0.665 5.015 4.350 -0.000 0.000 0.195 82 E C 0.689 177.165 176.600 -0.206 0.000 0.935 82 E CA 0.871 57.202 56.400 -0.114 0.000 0.875 82 E CB 0.960 30.627 29.700 -0.054 0.000 0.841 82 E HN 0.539 nan 8.360 nan 0.000 0.477 83 A N 0.082 122.699 122.820 -0.338 0.000 2.515 83 A HA 0.537 4.857 4.320 -0.000 0.000 0.292 83 A C -1.295 175.865 177.584 -0.707 0.000 1.065 83 A CA -0.556 51.070 52.037 -0.685 0.000 0.641 83 A CB 1.789 20.564 19.000 -0.375 0.000 1.306 83 A HN -0.049 nan 8.150 nan 0.000 0.441 84 E N 0.000 119.545 120.200 -1.092 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.092 56.400 -0.514 0.000 0.976 84 E CB 0.000 29.407 29.700 -0.489 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440