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 1x1u_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 K N 1.627 122.028 120.400 0.002 0.000 2.425 2 K HA 0.672 4.992 4.320 -0.000 0.000 0.259 2 K C -1.601 174.991 176.600 -0.014 0.000 0.978 2 K CA -0.400 55.888 56.287 0.001 0.000 0.883 2 K CB 1.365 33.863 32.500 -0.002 0.000 1.110 2 K HN 0.359 nan 8.250 nan 0.000 0.436 3 A N 3.861 126.670 122.820 -0.018 0.000 2.276 3 A HA 0.627 4.947 4.320 -0.000 0.000 0.316 3 A C -0.784 176.753 177.584 -0.079 0.000 1.229 3 A CA -0.610 51.398 52.037 -0.048 0.000 0.851 3 A CB 1.008 19.986 19.000 -0.037 0.000 1.165 3 A HN 0.375 nan 8.150 nan 0.000 0.513 4 V N 3.735 123.593 119.914 -0.092 0.000 2.604 4 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 4 V C -0.509 175.488 176.094 -0.162 0.000 1.043 4 V CA -0.308 61.932 62.300 -0.100 0.000 0.888 4 V CB 1.770 33.558 31.823 -0.058 0.000 0.995 4 V HN 0.776 nan 8.190 nan 0.000 0.429 5 I N 3.635 124.083 120.570 -0.204 0.000 2.478 5 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 5 I C -0.554 175.474 176.117 -0.149 0.000 1.042 5 I CA -0.462 60.656 61.300 -0.303 0.000 1.067 5 I CB 1.926 39.474 38.000 -0.753 0.000 1.233 5 I HN 0.591 nan 8.210 nan 0.000 0.431 6 N N 4.575 123.220 118.700 -0.092 0.000 2.645 6 N HA 0.191 4.931 4.740 -0.000 0.000 0.233 6 N C 1.354 176.872 175.510 0.013 0.000 1.058 6 N CA -0.157 52.886 53.050 -0.011 0.000 0.942 6 N CB 1.438 39.917 38.487 -0.012 0.000 1.210 6 N HN 0.845 nan 8.380 nan 0.000 0.512 7 G N 1.806 110.668 108.800 0.104 0.000 2.550 7 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.222 7 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.222 7 G C 1.448 176.393 174.900 0.076 0.000 1.113 7 G CA 0.861 46.057 45.100 0.161 0.000 0.748 7 G HN 0.618 nan 8.290 nan 0.000 0.585 8 E N 0.712 120.944 120.200 0.053 0.000 2.418 8 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 8 E C 1.777 178.385 176.600 0.014 0.000 1.026 8 E CA 0.749 57.167 56.400 0.029 0.000 0.862 8 E CB -0.404 29.312 29.700 0.026 0.000 0.799 8 E HN 0.600 nan 8.360 nan 0.000 0.518 9 Q N 0.128 119.933 119.800 0.007 0.000 2.319 9 Q HA 0.209 4.549 4.340 -0.000 0.000 0.202 9 Q C -0.238 175.756 176.000 -0.009 0.000 0.896 9 Q CA -0.262 55.539 55.803 -0.004 0.000 0.942 9 Q CB 0.433 29.163 28.738 -0.012 0.000 1.083 9 Q HN 0.185 nan 8.270 nan 0.000 0.510 10 I N 1.104 121.670 120.570 -0.006 0.000 2.352 10 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 10 I C 0.979 177.096 176.117 -0.001 0.000 1.036 10 I CA 0.234 61.529 61.300 -0.008 0.000 1.336 10 I CB 0.928 38.925 38.000 -0.005 0.000 1.407 10 I HN -0.101 nan 8.210 nan 0.000 0.497 11 R N 3.185 123.686 120.500 0.001 0.000 2.365 11 R HA 0.308 4.648 4.340 -0.000 0.000 0.223 11 R C -0.157 176.148 176.300 0.009 0.000 0.899 11 R CA 0.119 56.221 56.100 0.004 0.000 1.059 11 R CB 0.085 30.387 30.300 0.004 0.000 1.086 11 R HN 0.734 nan 8.270 nan 0.000 0.522 12 S N -1.374 114.334 115.700 0.013 0.000 2.565 12 S HA 0.200 4.670 4.470 -0.000 0.000 0.269 12 S C 0.493 175.115 174.600 0.036 0.000 1.153 12 S CA -0.817 57.398 58.200 0.025 0.000 0.835 12 S CB 0.860 64.076 63.200 0.028 0.000 1.122 12 S HN -0.079 nan 8.310 nan 0.000 0.462 13 I N 1.740 122.344 120.570 0.056 0.000 2.567 13 I HA -0.042 4.128 4.170 -0.000 0.000 0.257 13 I C 2.201 178.393 176.117 0.126 0.000 1.184 13 I CA 1.987 63.337 61.300 0.084 0.000 1.451 13 I CB -0.543 37.530 38.000 0.122 0.000 1.089 13 I HN 0.822 nan 8.210 nan 0.000 0.441 14 S N 0.230 115.995 115.700 0.108 0.000 2.355 14 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 14 S C 1.771 176.426 174.600 0.092 0.000 1.031 14 S CA 1.600 59.870 58.200 0.116 0.000 0.993 14 S CB -0.418 62.822 63.200 0.067 0.000 0.859 14 S HN 0.547 nan 8.310 nan 0.000 0.453 15 D N 1.197 121.624 120.400 0.046 0.000 2.149 15 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 15 D C 1.875 178.174 176.300 -0.001 0.000 0.990 15 D CA 0.755 54.767 54.000 0.019 0.000 0.839 15 D CB -0.531 40.269 40.800 0.001 0.000 0.948 15 D HN 0.318 nan 8.370 nan 0.000 0.460 16 L N 0.812 122.022 121.223 -0.021 0.000 2.017 16 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 16 L C 2.202 179.013 176.870 -0.100 0.000 1.073 16 L CA 1.848 56.623 54.840 -0.108 0.000 0.745 16 L CB -0.696 41.284 42.059 -0.132 0.000 0.894 16 L HN 0.120 nan 8.230 nan 0.000 0.432 17 H N -0.693 118.426 119.070 0.081 0.000 2.387 17 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 17 H C 2.224 177.655 175.328 0.172 0.000 1.090 17 H CA 1.785 57.943 56.048 0.183 0.000 1.332 17 H CB 0.068 29.937 29.762 0.179 0.000 1.386 17 H HN 0.551 nan 8.280 nan 0.000 0.516 18 Q N -0.447 119.470 119.800 0.195 0.000 2.167 18 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 18 Q C 2.159 178.177 176.000 0.029 0.000 0.970 18 Q CA 1.537 57.407 55.803 0.111 0.000 0.855 18 Q CB 0.173 28.953 28.738 0.070 0.000 0.911 18 Q HN 0.330 nan 8.270 nan 0.000 0.438 19 T N 1.099 115.646 114.554 -0.011 0.000 2.821 19 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 19 T C 1.786 176.433 174.700 -0.089 0.000 1.046 19 T CA 0.796 62.855 62.100 -0.067 0.000 1.139 19 T CB -0.089 68.708 68.868 -0.117 0.000 0.871 19 T HN 0.174 nan 8.240 nan 0.000 0.454 20 L N 0.627 121.800 121.223 -0.082 0.000 2.056 20 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 20 L C 2.690 179.459 176.870 -0.168 0.000 1.078 20 L CA 1.233 56.014 54.840 -0.098 0.000 0.749 20 L CB -0.471 41.566 42.059 -0.036 0.000 0.901 20 L HN 0.187 nan 8.230 nan 0.000 0.433 21 K N 0.677 120.967 120.400 -0.184 0.000 2.034 21 K HA -0.306 4.014 4.320 -0.000 0.000 0.214 21 K C 2.252 178.751 176.600 -0.169 0.000 1.051 21 K CA 2.098 58.225 56.287 -0.267 0.000 0.931 21 K CB 0.017 32.472 32.500 -0.074 0.000 0.715 21 K HN -0.036 nan 8.250 nan 0.000 0.446 22 K N 0.875 121.217 120.400 -0.097 0.000 2.007 22 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 22 K C 1.937 178.495 176.600 -0.071 0.000 1.047 22 K CA 1.628 57.872 56.287 -0.071 0.000 0.937 22 K CB -0.096 32.374 32.500 -0.050 0.000 0.718 22 K HN 0.117 nan 8.250 nan 0.000 0.438 23 E N 0.499 120.652 120.200 -0.078 0.000 2.085 23 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 23 E C 1.752 178.317 176.600 -0.058 0.000 0.994 23 E CA 1.234 57.593 56.400 -0.068 0.000 0.801 23 E CB -0.125 29.525 29.700 -0.083 0.000 0.743 23 E HN 0.373 nan 8.360 nan 0.000 0.453 24 L N 0.083 121.261 121.223 -0.075 0.000 2.611 24 L HA 0.239 4.579 4.340 -0.000 0.000 0.229 24 L C 0.585 177.424 176.870 -0.051 0.000 1.137 24 L CA 0.034 54.837 54.840 -0.062 0.000 0.901 24 L CB -0.192 41.822 42.059 -0.075 0.000 1.098 24 L HN -0.042 nan 8.230 nan 0.000 0.456 25 A N 0.922 123.709 122.820 -0.055 0.000 2.466 25 A HA -0.203 4.117 4.320 -0.000 0.000 0.295 25 A C 0.259 177.862 177.584 0.032 0.000 1.465 25 A CA 0.530 52.563 52.037 -0.007 0.000 0.744 25 A CB -2.129 16.890 19.000 0.031 0.000 1.098 25 A HN 0.365 nan 8.150 nan 0.000 0.402 26 L N 1.160 122.269 121.223 -0.190 0.000 2.456 26 L HA 0.459 4.799 4.340 -0.000 0.000 0.257 26 L C -1.204 175.309 176.870 -0.594 0.000 1.162 26 L CA -2.150 52.391 54.840 -0.498 0.000 0.808 26 L CB 0.380 41.987 42.059 -0.753 0.000 1.136 26 L HN 0.386 nan 8.230 nan 0.000 0.466 27 P HA 0.001 nan 4.420 nan 0.000 0.269 27 P C -0.102 176.786 177.300 -0.687 0.000 1.215 27 P CA -0.082 62.293 63.100 -1.210 0.000 0.780 27 P CB 0.738 30.990 31.700 -2.413 0.000 0.898 28 E N 0.943 120.894 120.200 -0.414 0.000 2.153 28 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 28 E C 1.501 178.033 176.600 -0.113 0.000 0.988 28 E CA 1.375 57.670 56.400 -0.176 0.000 0.811 28 E CB -0.442 29.222 29.700 -0.060 0.000 0.746 28 E HN 0.639 nan 8.360 nan 0.000 0.466 29 Y N -1.263 118.989 120.300 -0.080 0.000 2.578 29 Y HA -0.012 4.538 4.550 0.000 0.000 0.297 29 Y C 0.462 176.321 175.900 -0.069 0.000 1.176 29 Y CA -0.673 57.385 58.100 -0.070 0.000 1.315 29 Y CB -1.331 37.087 38.460 -0.071 0.000 1.031 29 Y HN -0.084 nan 8.280 nan 0.000 0.524 30 Y N 3.150 123.303 120.300 -0.244 0.000 2.910 30 Y HA 0.051 4.601 4.550 -0.000 0.000 0.358 30 Y C 1.625 177.492 175.900 -0.054 0.000 1.293 30 Y CA 0.196 58.189 58.100 -0.178 0.000 1.630 30 Y CB 0.576 38.885 38.460 -0.252 0.000 1.178 30 Y HN 0.338 nan 8.280 nan 0.000 0.550 31 G N 3.741 112.279 108.800 -0.436 0.000 2.559 31 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 31 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 31 G C 0.340 174.814 174.900 -0.709 0.000 1.126 31 G CA 0.460 45.292 45.100 -0.446 0.000 0.778 31 G HN 0.926 nan 8.290 nan 0.000 0.543 32 E N -0.678 118.661 120.200 -1.434 0.000 2.320 32 E HA -0.232 4.118 4.350 -0.000 0.000 0.234 32 E C -0.232 175.629 176.600 -1.233 0.000 1.183 32 E CA 0.620 56.299 56.400 -1.201 0.000 0.713 32 E CB -1.713 27.685 29.700 -0.503 0.000 1.226 32 E HN 0.873 nan 8.360 nan 0.000 0.382 33 N N -1.953 116.178 118.700 -0.949 0.000 2.610 33 N HA 0.392 5.132 4.740 -0.000 0.000 0.264 33 N C 0.502 175.943 175.510 -0.115 0.000 1.348 33 N CA -0.959 51.795 53.050 -0.492 0.000 0.819 33 N CB 0.581 38.910 38.487 -0.262 0.000 1.521 33 N HN -0.082 nan 8.380 nan 0.000 0.497 34 L N -0.495 120.777 121.223 0.081 0.000 2.051 34 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 34 L C 1.009 177.980 176.870 0.169 0.000 1.076 34 L CA 1.662 56.612 54.840 0.185 0.000 0.758 34 L CB -0.487 41.661 42.059 0.148 0.000 0.890 34 L HN 0.676 nan 8.230 nan 0.000 0.433 35 D N -0.006 120.450 120.400 0.093 0.000 2.144 35 D HA -0.117 4.522 4.640 -0.000 0.000 0.200 35 D C 2.219 178.618 176.300 0.166 0.000 0.978 35 D CA 1.460 55.534 54.000 0.123 0.000 0.833 35 D CB 0.136 40.967 40.800 0.052 0.000 0.961 35 D HN 0.352 nan 8.370 nan 0.000 0.470 36 A N 1.032 123.895 122.820 0.072 0.000 1.930 36 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 36 A C 2.150 179.898 177.584 0.274 0.000 1.175 36 A CA 0.732 52.819 52.037 0.084 0.000 0.627 36 A CB -0.556 18.322 19.000 -0.204 0.000 0.815 36 A HN 0.192 nan 8.150 nan 0.000 0.443 37 L N -0.681 120.736 121.223 0.322 0.000 1.994 37 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 37 L C 2.300 179.272 176.870 0.170 0.000 1.071 37 L CA 2.193 57.228 54.840 0.325 0.000 0.745 37 L CB -0.821 41.435 42.059 0.329 0.000 0.892 37 L HN 0.698 nan 8.230 nan 0.000 0.431 38 W N 0.550 121.882 121.300 0.054 0.000 2.338 38 W HA -0.307 4.353 4.660 0.000 0.000 0.304 38 W C 2.117 178.668 176.519 0.054 0.000 1.212 38 W CA 2.062 59.424 57.345 0.028 0.000 1.264 38 W CB -0.344 29.138 29.460 0.037 0.000 1.142 38 W HN 0.436 nan 8.180 nan 0.000 0.512 39 D N 0.267 120.750 120.400 0.139 0.000 2.117 39 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 39 D C 2.378 178.694 176.300 0.026 0.000 0.987 39 D CA 2.487 56.530 54.000 0.072 0.000 0.829 39 D CB -0.477 40.428 40.800 0.175 0.000 0.961 39 D HN 0.061 nan 8.370 nan 0.000 0.460 40 A N 0.162 123.014 122.820 0.054 0.000 1.877 40 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 40 A C 2.443 180.025 177.584 -0.003 0.000 1.186 40 A CA 1.106 53.165 52.037 0.036 0.000 0.620 40 A CB -0.855 18.100 19.000 -0.075 0.000 0.822 40 A HN 0.364 nan 8.150 nan 0.000 0.443 41 L N -0.213 120.936 121.223 -0.123 0.000 2.083 41 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 41 L C 2.708 179.522 176.870 -0.094 0.000 1.083 41 L CA 1.861 56.618 54.840 -0.138 0.000 0.752 41 L CB -0.721 41.170 42.059 -0.281 0.000 0.899 41 L HN 0.666 nan 8.230 nan 0.000 0.433 42 T N -4.847 109.531 114.554 -0.294 0.000 3.060 42 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 42 T C 1.192 175.846 174.700 -0.077 0.000 1.079 42 T CA 0.550 62.488 62.100 -0.269 0.000 1.013 42 T CB 0.558 69.058 68.868 -0.613 0.000 0.975 42 T HN 0.315 nan 8.240 nan 0.000 0.518 43 G N -0.890 107.911 108.800 0.002 0.000 4.530 43 G HA2 0.369 4.329 3.960 -0.000 0.000 0.284 43 G HA3 0.369 4.329 3.960 -0.000 0.000 0.284 43 G C 0.136 175.153 174.900 0.195 0.000 1.008 43 G CA -0.268 44.883 45.100 0.084 0.000 0.770 43 G HN 0.348 nan 8.290 nan 0.000 0.424 44 W N 0.461 121.720 121.300 -0.069 0.000 5.536 44 W HA 0.134 4.794 4.660 -0.000 0.000 0.165 44 W C 0.384 176.805 176.519 -0.164 0.000 1.879 44 W CA 0.980 58.272 57.345 -0.087 0.000 1.983 44 W CB -0.107 29.309 29.460 -0.073 0.000 0.657 44 W HN 0.218 nan 8.180 nan 0.000 1.106 45 V N 2.513 122.514 119.914 0.145 0.000 3.083 45 V HA 0.043 4.163 4.120 -0.000 0.000 0.303 45 V C 0.182 176.006 176.094 -0.451 0.000 1.151 45 V CA 0.288 62.509 62.300 -0.132 0.000 1.275 45 V CB 0.160 31.817 31.823 -0.275 0.000 0.950 45 V HN 0.246 nan 8.190 nan 0.000 0.506 46 E N 1.860 121.804 120.200 -0.427 0.000 2.266 46 E HA 0.450 4.800 4.350 -0.000 0.000 0.277 46 E C -1.572 174.719 176.600 -0.516 0.000 1.018 46 E CA -0.664 55.509 56.400 -0.378 0.000 0.840 46 E CB 1.016 30.594 29.700 -0.203 0.000 1.082 46 E HN 0.752 nan 8.360 nan 0.000 0.395 47 Y N 2.083 122.370 120.300 -0.021 0.000 2.570 47 Y HA 0.370 4.920 4.550 -0.000 0.000 0.345 47 Y C -1.698 174.195 175.900 -0.011 0.000 1.014 47 Y CA -2.162 55.933 58.100 -0.008 0.000 1.063 47 Y CB 0.907 39.361 38.460 -0.010 0.000 1.272 47 Y HN 0.541 nan 8.280 nan 0.000 0.477 48 P HA 0.283 nan 4.420 nan 0.000 0.270 48 P C -1.447 175.996 177.300 0.238 0.000 1.223 48 P CA -0.188 63.048 63.100 0.227 0.000 0.785 48 P CB 1.320 33.084 31.700 0.108 0.000 0.923 49 L N 1.369 122.776 121.223 0.308 0.000 2.422 49 L HA 0.487 4.827 4.340 -0.000 0.000 0.264 49 L C -1.311 175.657 176.870 0.164 0.000 0.984 49 L CA -0.829 54.148 54.840 0.228 0.000 0.819 49 L CB 2.306 44.556 42.059 0.318 0.000 1.330 49 L HN 0.131 nan 8.230 nan 0.000 0.410 50 V N 5.261 125.234 119.914 0.098 0.000 2.409 50 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 50 V C -0.809 175.305 176.094 0.034 0.000 1.020 50 V CA -0.513 61.825 62.300 0.063 0.000 0.848 50 V CB 1.530 33.376 31.823 0.038 0.000 0.990 50 V HN 0.668 nan 8.190 nan 0.000 0.430 51 L N 4.768 125.998 121.223 0.011 0.000 2.294 51 L HA 0.577 4.917 4.340 -0.000 0.000 0.283 51 L C -0.131 176.717 176.870 -0.035 0.000 1.015 51 L CA 0.055 54.852 54.840 -0.072 0.000 0.831 51 L CB 1.288 43.202 42.059 -0.241 0.000 1.217 51 L HN 0.802 nan 8.230 nan 0.000 0.420 52 E N 5.295 125.480 120.200 -0.024 0.000 2.081 52 E HA 0.131 4.481 4.350 -0.000 0.000 0.276 52 E C -1.692 174.954 176.600 0.075 0.000 0.950 52 E CA -0.625 55.794 56.400 0.032 0.000 0.776 52 E CB 0.633 30.344 29.700 0.019 0.000 1.094 52 E HN 0.649 nan 8.360 nan 0.000 0.402 53 W N 6.645 127.917 121.300 -0.048 0.000 2.282 53 W HA 0.346 5.006 4.660 -0.000 0.000 0.322 53 W C -0.734 175.808 176.519 0.039 0.000 1.011 53 W CA -1.028 56.317 57.345 -0.000 0.000 1.392 53 W CB 0.619 30.101 29.460 0.035 0.000 1.215 53 W HN 0.584 nan 8.180 nan 0.000 0.394 54 R N 4.261 124.986 120.500 0.375 0.000 2.457 54 R HA 0.200 4.540 4.340 -0.000 0.000 0.284 54 R C 0.490 176.972 176.300 0.303 0.000 1.024 54 R CA -0.516 55.736 56.100 0.254 0.000 1.025 54 R CB 0.791 31.169 30.300 0.131 0.000 1.063 54 R HN 0.300 nan 8.270 nan 0.000 0.493 55 Q N 1.498 121.415 119.800 0.195 0.000 2.451 55 Q HA -0.277 4.063 4.340 -0.000 0.000 0.305 55 Q C 0.303 176.410 176.000 0.179 0.000 1.345 55 Q CA 0.637 56.531 55.803 0.151 0.000 0.854 55 Q CB -1.830 26.974 28.738 0.109 0.000 1.162 55 Q HN 0.769 nan 8.270 nan 0.000 0.440 56 F N 1.598 121.547 119.950 -0.002 0.000 2.126 56 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 56 F C 2.198 177.921 175.800 -0.127 0.000 1.096 56 F CA 2.374 60.236 58.000 -0.229 0.000 1.255 56 F CB 0.149 38.794 39.000 -0.592 0.000 0.997 56 F HN 0.276 nan 8.300 nan 0.000 0.479 57 E N 0.350 120.573 120.200 0.038 0.000 2.118 57 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 57 E C 2.103 178.642 176.600 -0.102 0.000 0.992 57 E CA 1.831 58.217 56.400 -0.025 0.000 0.804 57 E CB -0.376 29.353 29.700 0.048 0.000 0.741 57 E HN 0.607 nan 8.360 nan 0.000 0.458 58 Q N -0.480 119.286 119.800 -0.058 0.000 2.083 58 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 58 Q C 2.339 178.298 176.000 -0.068 0.000 0.969 58 Q CA 1.531 57.309 55.803 -0.041 0.000 0.838 58 Q CB -0.100 28.638 28.738 0.001 0.000 0.900 58 Q HN 0.427 nan 8.270 nan 0.000 0.436 59 S N 1.697 117.347 115.700 -0.083 0.000 2.382 59 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 59 S C 1.944 176.450 174.600 -0.157 0.000 1.027 59 S CA 1.482 59.651 58.200 -0.052 0.000 0.991 59 S CB -0.305 62.982 63.200 0.146 0.000 0.823 59 S HN 0.427 nan 8.310 nan 0.000 0.469 60 K N 0.682 120.852 120.400 -0.382 0.000 2.228 60 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 60 K C 2.139 178.649 176.600 -0.150 0.000 1.051 60 K CA 1.134 57.220 56.287 -0.335 0.000 0.960 60 K CB -0.258 31.922 32.500 -0.535 0.000 0.743 60 K HN 0.333 nan 8.250 nan 0.000 0.458 61 Q N 0.835 120.562 119.800 -0.122 0.000 2.482 61 Q HA 0.154 4.494 4.340 -0.000 0.000 0.209 61 Q C 0.854 176.831 176.000 -0.038 0.000 0.961 61 Q CA 0.752 56.519 55.803 -0.060 0.000 0.945 61 Q CB 0.216 28.927 28.738 -0.044 0.000 1.012 61 Q HN 0.495 nan 8.270 nan 0.000 0.515 62 L N -0.850 120.348 121.223 -0.041 0.000 3.184 62 L HA 0.254 4.594 4.340 -0.000 0.000 0.283 62 L C 0.408 177.273 176.870 -0.009 0.000 1.218 62 L CA 0.637 55.465 54.840 -0.019 0.000 1.028 62 L CB 0.773 42.824 42.059 -0.013 0.000 1.400 62 L HN 0.173 nan 8.230 nan 0.000 0.591 63 T N -5.357 109.188 114.554 -0.015 0.000 3.275 63 T HA 0.136 4.486 4.350 -0.000 0.000 0.298 63 T C 0.537 175.244 174.700 0.011 0.000 0.988 63 T CA -0.225 61.879 62.100 0.007 0.000 0.936 63 T CB 0.373 69.250 68.868 0.015 0.000 1.159 63 T HN 0.046 nan 8.240 nan 0.000 0.519 64 E N 2.046 122.247 120.200 0.000 0.000 2.297 64 E HA -0.279 4.071 4.350 -0.000 0.000 0.228 64 E C 0.366 176.974 176.600 0.012 0.000 1.213 64 E CA 0.977 57.381 56.400 0.006 0.000 0.712 64 E CB -2.349 27.360 29.700 0.015 0.000 1.202 64 E HN 0.752 nan 8.360 nan 0.000 0.376 65 N N -2.997 115.702 118.700 -0.002 0.000 2.776 65 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 65 N C 0.794 176.330 175.510 0.044 0.000 1.112 65 N CA 1.782 54.839 53.050 0.011 0.000 0.733 65 N CB -1.157 37.345 38.487 0.026 0.000 1.097 65 N HN 0.492 nan 8.380 nan 0.000 0.558 66 G N -0.980 107.849 108.800 0.048 0.000 2.494 66 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 66 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 66 G C 1.557 176.541 174.900 0.140 0.000 1.140 66 G CA 0.883 46.039 45.100 0.093 0.000 0.801 66 G HN 0.600 nan 8.290 nan 0.000 0.536 67 A N 1.099 123.980 122.820 0.102 0.000 1.917 67 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 67 A C 2.139 179.898 177.584 0.291 0.000 1.182 67 A CA 2.274 54.427 52.037 0.192 0.000 0.633 67 A CB -0.388 18.471 19.000 -0.235 0.000 0.819 67 A HN 0.370 nan 8.150 nan 0.000 0.448 68 E N 0.307 120.651 120.200 0.241 0.000 2.110 68 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 68 E C 2.178 178.908 176.600 0.217 0.000 0.988 68 E CA 1.543 58.112 56.400 0.281 0.000 0.804 68 E CB -0.298 29.521 29.700 0.198 0.000 0.745 68 E HN 0.533 nan 8.360 nan 0.000 0.458 69 S N -0.814 115.007 115.700 0.202 0.000 2.368 69 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 69 S C 2.019 176.779 174.600 0.265 0.000 1.029 69 S CA 1.114 59.429 58.200 0.192 0.000 0.988 69 S CB -0.272 63.026 63.200 0.164 0.000 0.838 69 S HN 0.152 nan 8.310 nan 0.000 0.462 70 V N 1.999 122.117 119.914 0.340 0.000 2.295 70 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 70 V C 2.271 178.733 176.094 0.614 0.000 1.049 70 V CA 1.522 64.092 62.300 0.449 0.000 1.024 70 V CB -0.672 31.422 31.823 0.452 0.000 0.648 70 V HN 0.370 nan 8.190 nan 0.000 0.447 71 L N 0.000 121.572 121.223 0.582 0.000 2.046 71 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 71 L C 2.419 179.502 176.870 0.354 0.000 1.077 71 L CA 2.121 57.238 54.840 0.462 0.000 0.747 71 L CB -0.838 41.261 42.059 0.067 0.000 0.896 71 L HN 0.327 nan 8.230 nan 0.000 0.432 72 Q N -1.011 118.945 119.800 0.260 0.000 2.077 72 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 72 Q C 2.122 178.273 176.000 0.252 0.000 0.989 72 Q CA 2.831 58.752 55.803 0.196 0.000 0.853 72 Q CB -0.278 28.548 28.738 0.147 0.000 0.907 72 Q HN 0.490 nan 8.270 nan 0.000 0.418 73 V N -0.044 120.050 119.914 0.301 0.000 2.392 73 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 73 V C 1.813 178.079 176.094 0.288 0.000 1.059 73 V CA 1.828 64.314 62.300 0.311 0.000 1.051 73 V CB -0.645 31.340 31.823 0.270 0.000 0.658 73 V HN 0.336 nan 8.190 nan 0.000 0.455 74 F N 0.090 120.191 119.950 0.251 0.000 2.113 74 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 74 F C 2.652 178.553 175.800 0.167 0.000 1.103 74 F CA 1.326 59.448 58.000 0.204 0.000 1.248 74 F CB -0.432 38.691 39.000 0.204 0.000 0.999 74 F HN -0.037 nan 8.300 nan 0.000 0.475 75 R N 0.689 121.395 120.500 0.343 0.000 2.096 75 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 75 R C 1.994 178.409 176.300 0.193 0.000 1.139 75 R CA 1.825 58.050 56.100 0.209 0.000 0.952 75 R CB -1.050 29.337 30.300 0.145 0.000 0.854 75 R HN 0.431 nan 8.270 nan 0.000 0.436 76 E N 0.393 120.737 120.200 0.241 0.000 2.072 76 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 76 E C 2.070 178.879 176.600 0.349 0.000 0.985 76 E CA 1.046 57.615 56.400 0.282 0.000 0.801 76 E CB -0.126 29.756 29.700 0.304 0.000 0.750 76 E HN 0.345 nan 8.360 nan 0.000 0.452 77 A N 1.798 124.813 122.820 0.326 0.000 1.940 77 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 77 A C 2.106 179.701 177.584 0.018 0.000 1.176 77 A CA 1.296 53.358 52.037 0.041 0.000 0.631 77 A CB -0.293 18.616 19.000 -0.152 0.000 0.814 77 A HN -0.037 nan 8.150 nan 0.000 0.446 78 K N 0.031 120.471 120.400 0.067 0.000 2.057 78 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 78 K C 2.093 178.711 176.600 0.029 0.000 1.050 78 K CA 1.347 57.650 56.287 0.026 0.000 0.935 78 K CB -0.617 31.926 32.500 0.072 0.000 0.715 78 K HN 0.368 nan 8.250 nan 0.000 0.439 79 A N 1.708 124.571 122.820 0.072 0.000 2.139 79 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 79 A C 0.814 178.432 177.584 0.056 0.000 1.159 79 A CA 1.706 53.782 52.037 0.064 0.000 0.662 79 A CB -0.417 18.633 19.000 0.084 0.000 0.796 79 A HN 0.584 nan 8.150 nan 0.000 0.463 80 E N -2.571 117.663 120.200 0.056 0.000 3.896 80 E HA 0.479 4.829 4.350 -0.000 0.000 0.217 80 E C 0.624 177.218 176.600 -0.010 0.000 1.150 80 E CA -0.070 56.356 56.400 0.044 0.000 1.338 80 E CB -0.291 29.470 29.700 0.102 0.000 1.242 80 E HN 0.578 nan 8.360 nan 0.000 0.435 81 G N 1.525 110.302 108.800 -0.038 0.000 2.729 81 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.216 81 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.216 81 G C 0.700 175.500 174.900 -0.167 0.000 1.252 81 G CA -0.257 44.795 45.100 -0.080 0.000 0.751 81 G HN 1.003 nan 8.290 nan 0.000 0.527 82 A N 1.216 123.889 122.820 -0.246 0.000 2.591 82 A HA 0.343 4.663 4.320 -0.000 0.000 0.244 82 A C 0.518 177.849 177.584 -0.422 0.000 1.031 82 A CA 1.312 53.037 52.037 -0.519 0.000 0.767 82 A CB 0.037 18.750 19.000 -0.479 0.000 0.942 82 A HN 0.639 nan 8.150 nan 0.000 0.514 83 D N 3.252 123.335 120.400 -0.529 0.000 2.522 83 D HA 0.338 4.978 4.640 -0.000 0.000 0.218 83 D C -0.593 175.643 176.300 -0.107 0.000 1.149 83 D CA 0.097 53.965 54.000 -0.221 0.000 0.981 83 D CB -0.239 40.492 40.800 -0.115 0.000 1.041 83 D HN 0.431 nan 8.370 nan 0.000 0.518 84 I N 2.127 122.674 120.570 -0.038 0.000 2.355 84 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 84 I C 0.349 176.521 176.117 0.091 0.000 0.999 84 I CA -0.569 60.802 61.300 0.118 0.000 1.163 84 I CB 1.969 40.100 38.000 0.219 0.000 1.316 84 I HN -0.073 nan 8.210 nan 0.000 0.454 85 T N 6.841 121.447 114.554 0.087 0.000 2.743 85 T HA 0.454 4.804 4.350 -0.000 0.000 0.293 85 T C 0.060 174.790 174.700 0.051 0.000 0.945 85 T CA -0.277 61.856 62.100 0.055 0.000 1.030 85 T CB 0.687 69.580 68.868 0.041 0.000 0.912 85 T HN 0.182 nan 8.240 nan 0.000 0.483 86 I N 4.680 125.273 120.570 0.038 0.000 2.336 86 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 86 I C 0.080 176.203 176.117 0.009 0.000 0.991 86 I CA -0.781 60.531 61.300 0.021 0.000 1.227 86 I CB 1.212 39.222 38.000 0.018 0.000 1.366 86 I HN 0.575 nan 8.210 nan 0.000 0.466 87 I N 6.995 127.576 120.570 0.017 0.000 2.382 87 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 87 I C -0.436 175.701 176.117 0.034 0.000 1.002 87 I CA -0.532 60.779 61.300 0.019 0.000 1.135 87 I CB 1.755 39.770 38.000 0.025 0.000 1.288 87 I HN 0.248 nan 8.210 nan 0.000 0.448 88 L N 6.938 128.159 121.223 -0.002 0.000 2.272 88 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 88 L C 0.176 177.054 176.870 0.014 0.000 1.045 88 L CA -0.092 54.739 54.840 -0.015 0.000 0.842 88 L CB 0.773 42.759 42.059 -0.121 0.000 1.224 88 L HN 0.679 nan 8.230 nan 0.000 0.430 89 S N 0.000 115.738 115.700 0.063 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.234 58.200 0.056 0.000 1.107 89 S CB 0.000 63.231 63.200 0.051 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517