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 2j28_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 0.000 177.480 177.584 -0.173 0.000 1.274 1 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 1 A CB 0.000 18.863 19.000 -0.228 0.000 0.831 2 H N -0.179 118.892 119.070 0.001 0.000 2.517 2 H HA 0.632 5.188 4.556 0.000 0.000 0.346 2 H C 0.007 175.335 175.328 0.001 0.000 1.222 2 H CA -0.423 55.625 56.048 0.001 0.000 1.314 2 H CB 1.103 30.866 29.762 0.001 0.000 1.609 2 H HN 0.069 nan 8.280 nan 0.000 0.571 3 K N 0.655 121.168 120.400 0.187 0.000 2.312 3 K HA 0.070 4.391 4.320 0.000 0.000 0.206 3 K C 0.602 177.242 176.600 0.066 0.000 1.121 3 K CA 0.081 56.431 56.287 0.106 0.000 0.923 3 K CB 0.083 32.618 32.500 0.059 0.000 1.162 3 K HN 0.463 nan 8.250 nan 0.000 0.478 4 K N 2.825 123.243 120.400 0.030 0.000 2.620 4 K HA 0.094 4.414 4.320 0.000 0.000 0.234 4 K C 0.716 177.290 176.600 -0.045 0.000 1.194 4 K CA -0.301 55.980 56.287 -0.009 0.000 1.186 4 K CB -0.379 32.114 32.500 -0.012 0.000 1.270 4 K HN 0.187 nan 8.250 nan 0.000 0.235 5 A N 0.942 123.746 122.820 -0.027 0.000 3.281 5 A HA -0.019 4.301 4.320 0.000 0.000 0.207 5 A C 1.619 179.181 177.584 -0.037 0.000 0.770 5 A CA 0.965 52.979 52.037 -0.038 0.000 1.301 5 A CB -0.751 18.247 19.000 -0.003 0.000 0.990 5 A HN 0.574 nan 8.150 nan 0.000 0.528 6 G N -1.996 106.791 108.800 -0.022 0.000 3.374 6 G HA2 0.459 4.419 3.960 0.000 0.000 0.252 6 G HA3 0.459 4.419 3.960 0.000 0.000 0.252 6 G C 0.691 175.584 174.900 -0.013 0.000 1.326 6 G CA 0.824 45.913 45.100 -0.018 0.000 1.133 6 G HN 2.061 nan 8.290 nan 0.000 0.528 7 G N -1.195 107.597 108.800 -0.013 0.000 2.223 7 G HA2 0.118 4.078 3.960 0.000 0.000 0.200 7 G HA3 0.118 4.078 3.960 0.000 0.000 0.200 7 G C 0.515 175.412 174.900 -0.004 0.000 1.061 7 G CA 0.732 45.827 45.100 -0.008 0.000 0.790 7 G HN 1.267 nan 8.290 nan 0.000 0.498 8 S N -1.428 114.270 115.700 -0.003 0.000 1.797 8 S HA -0.365 4.105 4.470 0.000 0.000 0.222 8 S C 3.078 177.682 174.600 0.008 0.000 0.922 8 S CA 4.833 63.035 58.200 0.004 0.000 1.575 8 S CB -1.305 61.897 63.200 0.004 0.000 2.104 8 S HN 2.931 nan 8.310 nan 0.000 0.544 9 T N -0.442 114.115 114.554 0.005 0.000 13.302 9 T HA -0.392 3.959 4.350 0.000 0.000 0.419 9 T C 0.028 174.732 174.700 0.006 0.000 1.442 9 T CA 2.503 64.606 62.100 0.005 0.000 2.360 9 T CB -2.178 66.694 68.868 0.007 0.000 2.805 9 T HN 1.975 nan 8.240 nan 0.000 0.605 10 R N 2.824 123.330 120.500 0.009 0.000 1.807 10 R HA -0.129 4.211 4.340 0.000 0.000 0.324 10 R C 0.045 176.349 176.300 0.007 0.000 1.252 10 R CA 1.091 57.196 56.100 0.009 0.000 1.266 10 R CB -1.626 28.680 30.300 0.010 0.000 3.480 10 R HN 0.844 nan 8.270 nan 0.000 0.472 11 N N 0.851 119.555 118.700 0.006 0.000 2.322 11 N HA 0.150 4.890 4.740 0.000 0.000 0.181 11 N C 1.152 176.665 175.510 0.005 0.000 1.088 11 N CA 1.127 54.180 53.050 0.005 0.000 0.885 11 N CB 0.816 39.305 38.487 0.004 0.000 1.013 11 N HN 0.911 nan 8.380 nan 0.000 0.472 12 G N 0.160 108.964 108.800 0.006 0.000 2.416 12 G HA2 -0.117 3.843 3.960 0.000 0.000 0.203 12 G HA3 -0.117 3.843 3.960 0.000 0.000 0.203 12 G C -0.888 174.015 174.900 0.006 0.000 1.227 12 G CA -0.234 44.870 45.100 0.006 0.000 1.041 12 G HN 0.375 nan 8.290 nan 0.000 0.546 13 R N 0.169 120.672 120.500 0.005 0.000 3.315 13 R HA 0.690 5.030 4.340 0.000 0.000 0.239 13 R C -0.418 175.885 176.300 0.004 0.000 1.532 13 R CA -0.329 55.773 56.100 0.005 0.000 1.033 13 R CB -0.347 29.956 30.300 0.005 0.000 1.586 13 R HN 0.715 nan 8.270 nan 0.000 0.512 14 D N 0.199 120.602 120.400 0.004 0.000 2.348 14 D HA 0.395 5.035 4.640 0.000 0.000 0.249 14 D C -0.416 175.886 176.300 0.004 0.000 1.110 14 D CA -0.453 53.549 54.000 0.003 0.000 0.967 14 D CB 1.187 41.989 40.800 0.003 0.000 1.139 14 D HN 0.454 nan 8.370 nan 0.000 0.466 15 S N -0.272 115.430 115.700 0.003 0.000 2.759 15 S HA 0.477 4.947 4.470 0.000 0.000 0.310 15 S C 0.357 174.958 174.600 0.002 0.000 1.123 15 S CA -0.615 57.587 58.200 0.003 0.000 0.959 15 S CB 2.678 65.879 63.200 0.002 0.000 1.172 15 S HN 0.630 nan 8.310 nan 0.000 0.539 16 E N -0.507 119.694 120.200 0.002 0.000 2.932 16 E HA 0.317 4.667 4.350 0.000 0.000 0.275 16 E C 1.296 177.894 176.600 -0.002 0.000 1.151 16 E CA 0.797 57.197 56.400 0.000 0.000 1.978 16 E CB -0.986 28.715 29.700 0.002 0.000 2.499 16 E HN 0.604 nan 8.360 nan 0.000 1.028 17 A N 3.269 126.091 122.820 0.003 0.000 2.722 17 A HA -0.311 4.009 4.320 0.000 0.000 0.331 17 A C 0.861 178.439 177.584 -0.010 0.000 1.052 17 A CA 4.058 56.097 52.037 0.002 0.000 1.262 17 A CB -1.259 17.747 19.000 0.009 0.000 0.594 17 A HN 0.617 nan 8.150 nan 0.000 0.441 18 K N -2.478 117.913 120.400 -0.014 0.000 1.651 18 K HA -0.187 4.133 4.320 0.000 0.000 0.834 18 K C -0.613 175.960 176.600 -0.044 0.000 2.110 18 K CA 1.283 57.552 56.287 -0.029 0.000 1.429 18 K CB -1.012 31.467 32.500 -0.034 0.000 2.697 18 K HN 1.788 nan 8.250 nan 0.000 0.201 19 R N 0.736 121.196 120.500 -0.067 0.000 2.502 19 R HA 0.692 5.032 4.340 0.000 0.000 0.300 19 R C -0.464 175.747 176.300 -0.148 0.000 0.984 19 R CA -0.944 55.093 56.100 -0.103 0.000 0.882 19 R CB 1.107 31.349 30.300 -0.097 0.000 1.180 19 R HN 0.585 nan 8.270 nan 0.000 0.444 20 L N -0.471 120.636 121.223 -0.193 0.000 2.235 20 L HA 0.958 5.298 4.340 0.000 0.000 0.260 20 L C 0.622 177.230 176.870 -0.436 0.000 1.025 20 L CA -0.503 54.170 54.840 -0.279 0.000 0.836 20 L CB 0.962 42.893 42.059 -0.214 0.000 1.395 20 L HN 0.744 nan 8.230 nan 0.000 0.443 21 G N 0.373 108.687 108.800 -0.810 0.000 2.333 21 G HA2 -0.079 3.881 3.960 0.000 0.000 0.296 21 G HA3 -0.079 3.881 3.960 0.000 0.000 0.296 21 G C 0.029 174.513 174.900 -0.693 0.000 1.059 21 G CA -0.081 44.255 45.100 -1.273 0.000 1.050 21 G HN 1.332 nan 8.290 nan 0.000 0.508 22 V N -1.364 118.195 119.914 -0.593 0.000 2.486 22 V HA 0.234 4.354 4.120 0.000 0.000 0.290 22 V C 1.836 177.895 176.094 -0.057 0.000 0.991 22 V CA 0.904 63.065 62.300 -0.232 0.000 1.142 22 V CB 0.224 31.962 31.823 -0.143 0.000 0.926 22 V HN 0.864 nan 8.190 nan 0.000 0.472 23 K N 3.703 124.071 120.400 -0.053 0.000 2.572 23 K HA -0.349 3.971 4.320 0.000 0.000 0.165 23 K C 1.075 177.714 176.600 0.065 0.000 0.810 23 K CA 2.930 59.213 56.287 -0.006 0.000 0.485 23 K CB -0.380 32.104 32.500 -0.028 0.000 0.724 23 K HN 0.813 nan 8.250 nan 0.000 0.811 24 R N 1.267 121.779 120.500 0.021 0.000 3.534 24 R HA 0.108 4.448 4.340 0.000 0.000 0.312 24 R C 0.770 177.270 176.300 0.333 0.000 1.419 24 R CA 0.100 56.213 56.100 0.022 0.000 1.262 24 R CB -0.179 29.774 30.300 -0.578 0.000 1.437 24 R HN 0.376 nan 8.270 nan 0.000 0.627 25 F N -2.112 117.911 119.950 0.121 0.000 2.811 25 F HA 0.435 4.962 4.527 0.000 0.000 0.301 25 F C 0.694 176.584 175.800 0.150 0.000 1.151 25 F CA -0.115 57.958 58.000 0.121 0.000 1.412 25 F CB 0.184 39.218 39.000 0.057 0.000 1.113 25 F HN 0.093 nan 8.300 nan 0.000 0.579 26 G N -0.705 107.964 108.800 -0.218 0.000 2.513 26 G HA2 0.408 4.368 3.960 0.000 0.000 0.182 26 G HA3 0.408 4.368 3.960 0.000 0.000 0.182 26 G C -0.326 174.560 174.900 -0.023 0.000 1.190 26 G CA -0.124 44.759 45.100 -0.362 0.000 0.987 26 G HN 0.642 nan 8.290 nan 0.000 0.479 27 G N -2.135 106.622 108.800 -0.073 0.000 3.508 27 G HA2 0.603 4.563 3.960 0.000 0.000 0.172 27 G HA3 0.603 4.563 3.960 0.000 0.000 0.172 27 G C -0.169 174.787 174.900 0.093 0.000 1.231 27 G CA 1.146 46.303 45.100 0.096 0.000 1.218 27 G HN 1.233 nan 8.290 nan 0.000 0.709 28 E N -1.102 119.106 120.200 0.014 0.000 7.835 28 E HA -0.159 4.191 4.350 0.000 0.000 0.160 28 E C -0.089 176.566 176.600 0.091 0.000 1.465 28 E CA 1.172 57.589 56.400 0.029 0.000 2.539 28 E CB -1.466 28.254 29.700 0.033 0.000 1.573 28 E HN 0.466 nan 8.360 nan 0.000 0.447 29 S N 0.234 115.992 115.700 0.096 0.000 2.449 29 S HA 0.315 4.785 4.470 0.000 0.000 0.237 29 S C 0.907 175.600 174.600 0.154 0.000 1.214 29 S CA -0.085 58.198 58.200 0.138 0.000 1.226 29 S CB 0.182 63.438 63.200 0.092 0.000 0.904 29 S HN 0.327 nan 8.310 nan 0.000 0.490 30 V N 1.025 121.053 119.914 0.189 0.000 4.563 30 V HA 0.167 4.287 4.120 0.000 0.000 0.252 30 V C 1.739 177.926 176.094 0.155 0.000 0.957 30 V CA 0.391 62.796 62.300 0.175 0.000 0.781 30 V CB -0.235 31.738 31.823 0.250 0.000 1.086 30 V HN 0.438 nan 8.190 nan 0.000 0.333 31 L N -0.818 120.480 121.223 0.125 0.000 2.435 31 L HA 0.433 4.773 4.340 0.000 0.000 0.195 31 L C 1.424 178.293 176.870 -0.001 0.000 1.072 31 L CA 0.862 55.737 54.840 0.059 0.000 0.833 31 L CB -0.236 41.834 42.059 0.017 0.000 1.081 31 L HN 0.811 nan 8.230 nan 0.000 0.485 32 A N 0.692 123.480 122.820 -0.054 0.000 2.930 32 A HA 0.112 4.432 4.320 0.000 0.000 0.273 32 A C 0.669 178.036 177.584 -0.362 0.000 1.435 32 A CA 0.683 52.592 52.037 -0.213 0.000 0.780 32 A CB -1.988 16.865 19.000 -0.245 0.000 1.034 32 A HN 1.007 nan 8.150 nan 0.000 0.562 33 G N -3.154 105.498 108.800 -0.246 0.000 2.357 33 G HA2 0.565 4.525 3.960 0.000 0.000 0.643 33 G HA3 0.565 4.525 3.960 0.000 0.000 0.643 33 G C -0.002 174.842 174.900 -0.093 0.000 1.358 33 G CA 0.737 45.707 45.100 -0.216 0.000 0.986 33 G HN 2.105 nan 8.290 nan 0.000 0.620 34 S N -0.686 114.983 115.700 -0.052 0.000 2.814 34 S HA 0.109 4.579 4.470 0.000 0.000 0.193 34 S C 1.474 176.083 174.600 0.016 0.000 0.786 34 S CA 0.669 58.872 58.200 0.005 0.000 0.913 34 S CB -0.810 62.388 63.200 -0.003 0.000 1.543 34 S HN 1.126 nan 8.310 nan 0.000 0.552 35 I N 1.054 121.629 120.570 0.008 0.000 2.502 35 I HA -0.002 4.168 4.170 0.000 0.000 0.258 35 I C 0.914 177.046 176.117 0.025 0.000 1.172 35 I CA 1.130 62.434 61.300 0.006 0.000 1.430 35 I CB -0.301 37.700 38.000 0.003 0.000 1.086 35 I HN 0.535 nan 8.210 nan 0.000 0.440 36 I N -1.159 119.450 120.570 0.065 0.000 2.707 36 I HA 0.197 4.367 4.170 0.000 0.000 0.309 36 I C 1.103 177.294 176.117 0.123 0.000 1.001 36 I CA -0.358 61.004 61.300 0.103 0.000 1.129 36 I CB 1.596 39.708 38.000 0.186 0.000 1.308 36 I HN -0.175 nan 8.210 nan 0.000 0.466 37 V N 4.703 124.690 119.914 0.121 0.000 2.323 37 V HA -0.114 4.006 4.120 0.000 0.000 0.244 37 V C 2.284 178.435 176.094 0.094 0.000 1.041 37 V CA 1.892 64.246 62.300 0.089 0.000 1.025 37 V CB -1.385 30.480 31.823 0.070 0.000 0.656 37 V HN 0.902 nan 8.190 nan 0.000 0.451 38 R N 0.712 121.306 120.500 0.156 0.000 2.092 38 R HA -0.125 4.215 4.340 0.000 0.000 0.226 38 R C 1.228 177.491 176.300 -0.061 0.000 1.140 38 R CA 1.705 57.815 56.100 0.017 0.000 0.910 38 R CB -0.748 29.497 30.300 -0.092 0.000 0.822 38 R HN 0.502 nan 8.270 nan 0.000 0.433 39 Q N -0.283 119.509 119.800 -0.012 0.000 2.440 39 Q HA -0.195 4.145 4.340 0.000 0.000 0.325 39 Q C 0.211 176.100 176.000 -0.185 0.000 1.454 39 Q CA 0.738 56.545 55.803 0.007 0.000 0.828 39 Q CB -0.522 28.245 28.738 0.049 0.000 1.104 39 Q HN 0.455 nan 8.270 nan 0.000 0.358 40 R N 0.619 120.830 120.500 -0.482 0.000 2.088 40 R HA 0.003 4.343 4.340 0.000 0.000 0.232 40 R C 0.888 177.120 176.300 -0.114 0.000 1.136 40 R CA 2.908 58.800 56.100 -0.346 0.000 0.926 40 R CB -0.367 29.673 30.300 -0.433 0.000 0.837 40 R HN 0.710 nan 8.270 nan 0.000 0.429 41 G N -3.091 105.695 108.800 -0.024 0.000 2.320 41 G HA2 0.348 4.308 3.960 0.000 0.000 0.297 41 G HA3 0.348 4.308 3.960 0.000 0.000 0.297 41 G C -1.032 173.930 174.900 0.102 0.000 1.344 41 G CA -0.204 44.926 45.100 0.049 0.000 0.851 41 G HN 0.621 nan 8.290 nan 0.000 0.567 42 T N -2.822 111.809 114.554 0.128 0.000 2.618 42 T HA 0.655 5.005 4.350 0.000 0.000 0.286 42 T C 0.493 175.304 174.700 0.185 0.000 1.027 42 T CA -0.221 61.971 62.100 0.154 0.000 1.063 42 T CB 1.787 70.762 68.868 0.179 0.000 1.440 42 T HN 0.523 nan 8.240 nan 0.000 0.505 43 K N -0.941 119.596 120.400 0.228 0.000 2.367 43 K HA 0.436 4.756 4.320 0.000 0.000 0.195 43 K C -0.519 176.378 176.600 0.494 0.000 1.060 43 K CA 0.024 56.497 56.287 0.310 0.000 1.022 43 K CB 0.482 33.135 32.500 0.255 0.000 0.894 43 K HN 0.423 nan 8.250 nan 0.000 0.540 44 F N 0.670 120.737 119.950 0.195 0.000 1.737 44 F HA -0.002 4.526 4.527 0.000 0.000 0.221 44 F C -1.271 174.675 175.800 0.242 0.000 0.933 44 F CA -0.196 57.923 58.000 0.198 0.000 2.378 44 F CB -1.189 37.915 39.000 0.173 0.000 3.341 44 F HN 0.217 nan 8.300 nan 0.000 0.294 45 H N 0.748 119.786 119.070 -0.053 0.000 4.011 45 H HA 0.192 4.748 4.556 0.000 0.000 0.259 45 H C 0.085 175.367 175.328 -0.078 0.000 0.620 45 H CA 0.904 56.884 56.048 -0.113 0.000 0.737 45 H CB -0.353 29.267 29.762 -0.237 0.000 1.214 45 H HN 0.789 nan 8.280 nan 0.000 0.297 46 A N 3.327 125.760 122.820 -0.645 0.000 2.709 46 A HA 0.490 4.810 4.320 0.000 0.000 0.212 46 A C 1.919 179.218 177.584 -0.475 0.000 1.280 46 A CA 0.505 52.299 52.037 -0.405 0.000 1.034 46 A CB -0.405 18.498 19.000 -0.162 0.000 1.255 46 A HN 2.064 nan 8.150 nan 0.000 0.547 47 G N 0.711 109.084 108.800 -0.713 0.000 2.420 47 G HA2 0.043 4.004 3.960 0.000 0.000 0.305 47 G HA3 0.043 4.004 3.960 0.000 0.000 0.305 47 G C 0.759 175.554 174.900 -0.175 0.000 0.971 47 G CA 0.882 45.768 45.100 -0.357 0.000 0.843 47 G HN 1.991 nan 8.290 nan 0.000 0.512 48 A N -0.693 122.035 122.820 -0.153 0.000 2.583 48 A HA 0.455 4.775 4.320 0.000 0.000 0.231 48 A C 0.571 178.113 177.584 -0.070 0.000 1.065 48 A CA 1.149 53.129 52.037 -0.094 0.000 0.760 48 A CB 0.131 19.086 19.000 -0.075 0.000 1.001 48 A HN 1.021 nan 8.150 nan 0.000 0.509 49 N N -0.979 117.688 118.700 -0.054 0.000 2.521 49 N HA 0.368 5.108 4.740 0.000 0.000 0.269 49 N C -1.326 174.163 175.510 -0.035 0.000 1.079 49 N CA -0.865 52.159 53.050 -0.044 0.000 0.980 49 N CB 1.660 40.122 38.487 -0.041 0.000 1.667 49 N HN 0.450 nan 8.380 nan 0.000 0.498 50 V N 1.679 121.575 119.914 -0.031 0.000 2.644 50 V HA 0.402 4.522 4.120 0.000 0.000 0.305 50 V C 1.475 177.555 176.094 -0.023 0.000 1.053 50 V CA 1.315 63.599 62.300 -0.025 0.000 1.186 50 V CB -0.536 31.274 31.823 -0.022 0.000 0.895 50 V HN 1.080 nan 8.190 nan 0.000 0.490 51 G N 2.802 111.589 108.800 -0.021 0.000 2.893 51 G HA2 -0.257 3.703 3.960 0.000 0.000 0.222 51 G HA3 -0.257 3.703 3.960 0.000 0.000 0.222 51 G C 0.872 175.760 174.900 -0.020 0.000 1.345 51 G CA 0.569 45.657 45.100 -0.019 0.000 1.129 51 G HN 1.065 nan 8.290 nan 0.000 0.560 52 C N 1.996 121.284 119.300 -0.020 0.000 2.928 52 C HA 0.471 4.931 4.460 0.000 0.000 0.291 52 C C 2.943 177.917 174.990 -0.026 0.000 1.260 52 C CA 2.861 61.867 59.018 -0.020 0.000 1.756 52 C CB -1.517 26.213 27.740 -0.017 0.000 2.125 52 C HN 2.742 nan 8.230 nan 0.000 0.467 53 G N 0.175 108.957 108.800 -0.030 0.000 2.582 53 G HA2 -0.318 3.642 3.960 0.000 0.000 0.369 53 G HA3 -0.318 3.642 3.960 0.000 0.000 0.369 53 G C 0.191 175.062 174.900 -0.048 0.000 1.370 53 G CA 0.905 45.979 45.100 -0.042 0.000 0.955 53 G HN 1.147 nan 8.290 nan 0.000 0.525 54 R N -0.250 120.212 120.500 -0.063 0.000 3.038 54 R HA -0.127 4.213 4.340 0.000 0.000 0.242 54 R C 0.487 176.747 176.300 -0.068 0.000 0.866 54 R CA 1.247 57.304 56.100 -0.073 0.000 0.601 54 R CB -1.595 28.667 30.300 -0.063 0.000 1.107 54 R HN 0.878 nan 8.270 nan 0.000 0.492 55 D N -1.013 119.342 120.400 -0.075 0.000 2.206 55 D HA 0.311 4.951 4.640 0.000 0.000 0.272 55 D C 0.694 177.010 176.300 0.027 0.000 1.196 55 D CA 0.364 54.348 54.000 -0.027 0.000 1.012 55 D CB 0.468 41.246 40.800 -0.037 0.000 1.139 55 D HN 0.456 nan 8.370 nan 0.000 0.522 56 H N -3.729 115.311 119.070 -0.050 0.000 3.150 56 H HA 0.338 4.894 4.556 0.000 0.000 0.270 56 H C -0.879 174.439 175.328 -0.016 0.000 1.573 56 H CA -0.007 56.024 56.048 -0.028 0.000 1.195 56 H CB 1.167 30.912 29.762 -0.028 0.000 1.874 56 H HN 0.292 nan 8.280 nan 0.000 0.691 57 T N 0.153 114.700 114.554 -0.012 0.000 4.643 57 T HA -0.004 4.346 4.350 0.000 0.000 0.307 57 T C 0.731 175.285 174.700 -0.243 0.000 0.936 57 T CA 0.732 62.766 62.100 -0.110 0.000 0.626 57 T CB -0.485 68.360 68.868 -0.038 0.000 0.965 57 T HN 0.451 nan 8.240 nan 0.000 0.670 58 L N 1.494 122.328 121.223 -0.649 0.000 3.651 58 L HA -0.240 4.100 4.340 0.000 0.000 0.053 58 L C 0.043 176.950 176.870 0.061 0.000 4.116 58 L CA 2.651 57.219 54.840 -0.453 0.000 0.978 58 L CB -1.464 40.192 42.059 -0.671 0.000 3.353 58 L HN 0.487 nan 8.230 nan 0.000 0.708 59 F N 0.477 120.443 119.950 0.026 0.000 2.604 59 F HA 0.335 4.862 4.527 0.000 0.000 0.390 59 F C 0.938 176.830 175.800 0.154 0.000 1.053 59 F CA 0.327 58.358 58.000 0.052 0.000 1.256 59 F CB -1.343 37.675 39.000 0.031 0.000 0.996 59 F HN 0.501 nan 8.300 nan 0.000 0.564 60 A N 2.562 125.465 122.820 0.139 0.000 3.065 60 A HA 0.828 5.149 4.320 0.000 0.000 0.293 60 A C 0.647 178.095 177.584 -0.226 0.000 1.213 60 A CA -0.328 51.551 52.037 -0.263 0.000 0.667 60 A CB 1.688 20.219 19.000 -0.783 0.000 1.412 60 A HN 0.454 nan 8.150 nan 0.000 0.601 61 K N -3.635 116.548 120.400 -0.362 0.000 2.907 61 K HA 0.435 4.756 4.320 0.000 0.000 0.175 61 K C 0.499 176.952 176.600 -0.244 0.000 1.860 61 K CA 1.420 57.577 56.287 -0.217 0.000 1.404 61 K CB 0.762 33.187 32.500 -0.125 0.000 2.100 61 K HN 1.480 nan 8.250 nan 0.000 0.616 62 A N -0.025 122.609 122.820 -0.309 0.000 2.264 62 A HA 0.248 4.569 4.320 0.000 0.000 0.150 62 A C -0.039 177.448 177.584 -0.161 0.000 1.931 62 A CA 0.721 52.612 52.037 -0.244 0.000 1.453 62 A CB 0.565 19.520 19.000 -0.075 0.000 1.599 62 A HN 0.231 nan 8.150 nan 0.000 0.338 63 D N -4.468 115.852 120.400 -0.133 0.000 4.313 63 D HA 0.441 5.082 4.640 0.000 0.000 0.373 63 D C 0.709 177.197 176.300 0.312 0.000 1.659 63 D CA 1.267 55.341 54.000 0.124 0.000 0.961 63 D CB 0.020 40.962 40.800 0.237 0.000 1.505 63 D HN 0.920 nan 8.370 nan 0.000 0.607 64 G N -0.442 108.576 108.800 0.363 0.000 4.018 64 G HA2 0.083 4.043 3.960 0.000 0.000 0.195 64 G HA3 0.083 4.043 3.960 0.000 0.000 0.195 64 G C -0.719 174.319 174.900 0.231 0.000 1.019 64 G CA 0.651 45.958 45.100 0.344 0.000 0.871 64 G HN 0.499 nan 8.290 nan 0.000 0.339 65 K N -1.207 119.339 120.400 0.243 0.000 6.951 65 K HA 0.039 4.359 4.320 0.000 0.000 0.575 65 K C -0.005 176.666 176.600 0.118 0.000 2.580 65 K CA 0.974 57.358 56.287 0.163 0.000 2.030 65 K CB -0.525 32.046 32.500 0.118 0.000 2.303 65 K HN 1.359 nan 8.250 nan 0.000 0.183 66 V N -0.034 119.949 119.914 0.115 0.000 6.675 66 V HA 0.111 4.231 4.120 0.000 0.000 0.069 66 V C -1.406 174.786 176.094 0.163 0.000 0.893 66 V CA 0.555 62.913 62.300 0.097 0.000 0.703 66 V CB -0.020 31.822 31.823 0.031 0.000 1.150 66 V HN 0.684 nan 8.190 nan 0.000 0.717 67 K N 1.569 122.095 120.400 0.210 0.000 2.326 67 K HA 0.448 4.768 4.320 0.000 0.000 0.275 67 K C -0.115 176.665 176.600 0.299 0.000 1.018 67 K CA 0.633 57.068 56.287 0.248 0.000 0.962 67 K CB 0.855 33.487 32.500 0.221 0.000 0.953 67 K HN 0.684 nan 8.250 nan 0.000 0.475 68 F N 1.521 121.494 119.950 0.038 0.000 2.925 68 F HA 0.349 4.876 4.527 0.000 0.000 0.355 68 F C 0.610 176.420 175.800 0.016 0.000 1.073 68 F CA 0.151 58.166 58.000 0.026 0.000 1.127 68 F CB 0.076 39.089 39.000 0.023 0.000 1.123 68 F HN 0.708 nan 8.300 nan 0.000 0.551 69 E N -0.274 119.618 120.200 -0.513 0.000 3.968 69 E HA 0.172 4.522 4.350 0.000 0.000 0.219 69 E C 1.285 177.734 176.600 -0.252 0.000 1.310 69 E CA 0.440 56.522 56.400 -0.529 0.000 1.622 69 E CB -0.337 28.803 29.700 -0.934 0.000 1.730 69 E HN -0.061 nan 8.360 nan 0.000 0.629 70 V N 1.778 121.574 119.914 -0.197 0.000 2.220 70 V HA -0.151 3.970 4.120 0.000 0.000 0.246 70 V C 1.284 177.344 176.094 -0.056 0.000 1.049 70 V CA 1.797 64.038 62.300 -0.098 0.000 1.003 70 V CB -0.523 31.266 31.823 -0.057 0.000 0.634 70 V HN 0.216 nan 8.190 nan 0.000 0.444 71 K N 1.481 121.874 120.400 -0.011 0.000 2.737 71 K HA 0.341 4.662 4.320 0.000 0.000 0.251 71 K C 0.590 177.159 176.600 -0.052 0.000 1.280 71 K CA 0.773 57.063 56.287 0.005 0.000 1.219 71 K CB -0.672 31.925 32.500 0.162 0.000 1.587 71 K HN 0.617 nan 8.250 nan 0.000 0.279 72 G N 2.132 110.893 108.800 -0.065 0.000 2.801 72 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 72 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 72 G C -2.072 172.798 174.900 -0.049 0.000 1.507 72 G CA -1.058 44.003 45.100 -0.066 0.000 0.980 72 G HN 0.176 nan 8.290 nan 0.000 0.589 73 P HA 0.035 nan 4.420 nan 0.000 0.231 73 P C 0.950 178.264 177.300 0.023 0.000 1.158 73 P CA 1.152 64.246 63.100 -0.009 0.000 0.763 73 P CB 0.114 31.809 31.700 -0.009 0.000 0.805 74 K N -1.255 119.145 120.400 -0.000 0.000 2.209 74 K HA 0.399 4.719 4.320 0.000 0.000 0.252 74 K C 0.740 177.343 176.600 0.006 0.000 1.062 74 K CA -0.318 55.976 56.287 0.011 0.000 1.003 74 K CB 0.588 33.086 32.500 -0.002 0.000 1.495 74 K HN -0.112 nan 8.250 nan 0.000 0.641 75 N N -1.592 117.117 118.700 0.015 0.000 2.634 75 N HA 0.085 4.825 4.740 0.000 0.000 0.368 75 N C -0.479 175.077 175.510 0.077 0.000 0.565 75 N CA -0.249 52.825 53.050 0.039 0.000 1.708 75 N CB 0.279 38.840 38.487 0.123 0.000 1.280 75 N HN 0.380 nan 8.380 nan 0.000 1.867 76 R N -0.754 119.820 120.500 0.123 0.000 3.995 76 R HA -0.203 4.137 4.340 0.000 0.000 0.445 76 R C -0.271 176.157 176.300 0.214 0.000 0.997 76 R CA 1.701 57.886 56.100 0.141 0.000 1.513 76 R CB -1.448 28.895 30.300 0.073 0.000 2.145 76 R HN 0.189 nan 8.270 nan 0.000 0.533 77 K N 1.148 121.702 120.400 0.258 0.000 2.720 77 K HA -0.014 4.306 4.320 0.000 0.000 0.206 77 K C 0.921 177.771 176.600 0.418 0.000 1.000 77 K CA 0.257 56.770 56.287 0.376 0.000 1.067 77 K CB -0.632 32.173 32.500 0.508 0.000 0.861 77 K HN 0.234 nan 8.250 nan 0.000 0.492 78 F N 1.245 121.313 119.950 0.197 0.000 2.271 78 F HA -0.161 4.366 4.527 0.000 0.000 0.302 78 F C 0.552 176.368 175.800 0.027 0.000 1.063 78 F CA 0.407 58.470 58.000 0.105 0.000 1.362 78 F CB -0.309 38.732 39.000 0.069 0.000 1.060 78 F HN 0.063 nan 8.300 nan 0.000 0.521 79 I N -0.387 120.137 120.570 -0.078 0.000 2.754 79 I HA 0.173 4.343 4.170 0.000 0.000 0.285 79 I C 1.259 177.241 176.117 -0.225 0.000 1.166 79 I CA -0.057 61.141 61.300 -0.170 0.000 1.417 79 I CB 0.514 38.522 38.000 0.014 0.000 1.382 79 I HN 0.119 nan 8.210 nan 0.000 0.588 80 S N 6.602 122.147 115.700 -0.257 0.000 2.118 80 S HA 0.236 4.706 4.470 0.000 0.000 0.175 80 S C 0.670 175.240 174.600 -0.050 0.000 1.365 80 S CA -0.293 57.767 58.200 -0.234 0.000 1.837 80 S CB 0.053 63.131 63.200 -0.203 0.000 0.537 80 S HN 0.747 nan 8.310 nan 0.000 0.374 81 I N 1.867 122.438 120.570 0.002 0.000 3.322 81 I HA 0.117 4.287 4.170 0.000 0.000 0.296 81 I C 2.086 178.254 176.117 0.086 0.000 1.101 81 I CA 0.012 61.372 61.300 0.100 0.000 1.166 81 I CB 0.778 38.845 38.000 0.112 0.000 1.475 81 I HN 0.940 nan 8.210 nan 0.000 0.665 82 E N 2.396 122.662 120.200 0.110 0.000 2.171 82 E HA -0.149 4.201 4.350 0.000 0.000 0.197 82 E C 0.360 176.997 176.600 0.062 0.000 0.997 82 E CA 1.355 57.816 56.400 0.101 0.000 0.810 82 E CB -0.134 29.627 29.700 0.101 0.000 0.738 82 E HN 0.518 nan 8.360 nan 0.000 0.467 83 A N 1.771 124.618 122.820 0.045 0.000 2.366 83 A HA 0.141 4.461 4.320 0.000 0.000 0.322 83 A C 0.095 177.680 177.584 0.001 0.000 1.397 83 A CA -0.508 51.541 52.037 0.021 0.000 0.984 83 A CB 0.193 19.202 19.000 0.015 0.000 1.149 83 A HN 0.384 nan 8.150 nan 0.000 0.540 84 E N 0.000 120.198 120.200 -0.004 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 84 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440