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 2h9c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTPEDCTGL ADIREAIDRI DLDIVQALGR RMDYVKAASR FXXXXXXXPA DATA SEQUENCE PERVAAMLPE RARWAEENGL DAPFVEGLFA QIIHWYIAEQ IK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 1.823 122.226 120.400 0.004 0.000 2.185 2 K HA 0.481 4.801 4.320 0.001 0.000 0.271 2 K C 0.037 176.639 176.600 0.004 0.000 1.013 2 K CA -0.228 56.061 56.287 0.003 0.000 0.943 2 K CB 1.385 33.887 32.500 0.003 0.000 0.998 2 K HN 0.754 nan 8.250 nan 0.000 0.468 3 T N -0.195 114.361 114.554 0.003 0.000 2.856 3 T HA 0.061 4.411 4.350 0.001 0.000 0.306 3 T C -1.858 172.845 174.700 0.005 0.000 1.062 3 T CA -1.497 60.605 62.100 0.004 0.000 1.083 3 T CB 0.647 69.517 68.868 0.003 0.000 0.984 3 T HN 0.256 nan 8.240 nan 0.000 0.542 4 P HA -0.195 nan 4.420 nan 0.000 0.216 4 P C 1.498 178.801 177.300 0.005 0.000 1.157 4 P CA 1.746 64.850 63.100 0.006 0.000 0.880 4 P CB -0.077 31.627 31.700 0.008 0.000 0.791 5 E N -0.998 119.205 120.200 0.004 0.000 2.204 5 E HA -0.188 4.162 4.350 0.001 0.000 0.195 5 E C 1.244 177.846 176.600 0.003 0.000 0.990 5 E CA 1.312 57.714 56.400 0.004 0.000 0.821 5 E CB -0.951 28.750 29.700 0.003 0.000 0.750 5 E HN 0.199 nan 8.360 nan 0.000 0.477 6 D N 0.340 120.742 120.400 0.003 0.000 2.323 6 D HA 0.017 4.658 4.640 0.001 0.000 0.209 6 D C -0.013 176.288 176.300 0.003 0.000 0.973 6 D CA 0.124 54.126 54.000 0.003 0.000 0.874 6 D CB -0.248 40.553 40.800 0.002 0.000 0.930 6 D HN 0.201 nan 8.370 nan 0.000 0.521 7 C N 1.291 120.593 119.300 0.003 0.000 2.611 7 C HA 0.097 4.557 4.460 0.001 0.000 0.416 7 C C 2.004 176.996 174.990 0.003 0.000 1.366 7 C CA 0.300 59.320 59.018 0.003 0.000 1.761 7 C CB 0.074 27.816 27.740 0.004 0.000 2.619 7 C HN 0.389 nan 8.230 nan 0.000 0.606 8 T N -0.251 114.305 114.554 0.002 0.000 3.054 8 T HA 0.489 4.840 4.350 0.001 0.000 0.255 8 T C 0.484 175.185 174.700 0.002 0.000 1.035 8 T CA 0.375 62.476 62.100 0.002 0.000 0.941 8 T CB 0.231 69.100 68.868 0.002 0.000 1.026 8 T HN 1.156 nan 8.240 nan 0.000 0.533 9 G N 0.088 108.889 108.800 0.002 0.000 2.441 9 G HA2 0.431 4.392 3.960 0.001 0.000 0.294 9 G HA3 0.431 4.392 3.960 0.001 0.000 0.294 9 G C -0.113 174.788 174.900 0.002 0.000 1.393 9 G CA -0.801 44.300 45.100 0.002 0.000 0.796 9 G HN 0.130 nan 8.290 nan 0.000 0.494 10 L N 0.574 121.798 121.223 0.002 0.000 2.201 10 L HA 0.005 4.346 4.340 0.001 0.000 0.212 10 L C 3.172 180.044 176.870 0.002 0.000 1.105 10 L CA 1.611 56.452 54.840 0.002 0.000 0.775 10 L CB -0.442 41.618 42.059 0.001 0.000 0.913 10 L HN 0.697 nan 8.230 nan 0.000 0.440 11 A N 0.129 122.950 122.820 0.002 0.000 1.877 11 A HA -0.234 4.087 4.320 0.001 0.000 0.216 11 A C 1.969 179.555 177.584 0.003 0.000 1.186 11 A CA 1.918 53.956 52.037 0.003 0.000 0.620 11 A CB -0.488 18.513 19.000 0.002 0.000 0.822 11 A HN 0.316 nan 8.150 nan 0.000 0.443 12 D N 0.055 120.457 120.400 0.003 0.000 2.104 12 D HA -0.150 4.491 4.640 0.001 0.000 0.194 12 D C 1.887 178.190 176.300 0.005 0.000 0.994 12 D CA 1.385 55.387 54.000 0.004 0.000 0.830 12 D CB -0.338 40.464 40.800 0.003 0.000 0.959 12 D HN 0.534 nan 8.370 nan 0.000 0.452 13 I N 0.606 121.178 120.570 0.004 0.000 2.179 13 I HA -0.237 3.933 4.170 0.001 0.000 0.242 13 I C 2.526 178.646 176.117 0.006 0.000 1.088 13 I CA 1.017 62.320 61.300 0.005 0.000 1.357 13 I CB -0.136 37.867 38.000 0.005 0.000 1.051 13 I HN -0.085 nan 8.210 nan 0.000 0.409 14 R N 0.553 121.056 120.500 0.005 0.000 2.096 14 R HA -0.158 4.183 4.340 0.001 0.000 0.235 14 R C 2.140 178.444 176.300 0.006 0.000 1.127 14 R CA 1.281 57.384 56.100 0.005 0.000 0.968 14 R CB -0.253 30.049 30.300 0.004 0.000 0.861 14 R HN 0.473 nan 8.270 nan 0.000 0.440 15 E N 0.407 120.611 120.200 0.005 0.000 2.107 15 E HA -0.112 4.239 4.350 0.001 0.000 0.191 15 E C 2.078 178.682 176.600 0.007 0.000 0.982 15 E CA 0.912 57.316 56.400 0.006 0.000 0.809 15 E CB -0.035 29.668 29.700 0.005 0.000 0.756 15 E HN 0.341 nan 8.360 nan 0.000 0.459 16 A N 1.369 124.193 122.820 0.007 0.000 1.902 16 A HA -0.177 4.143 4.320 0.001 0.000 0.217 16 A C 2.152 179.742 177.584 0.010 0.000 1.181 16 A CA 1.092 53.134 52.037 0.008 0.000 0.623 16 A CB -0.567 18.438 19.000 0.008 0.000 0.818 16 A HN 0.138 nan 8.150 nan 0.000 0.443 17 I N -0.352 120.225 120.570 0.010 0.000 2.315 17 I HA -0.198 3.973 4.170 0.001 0.000 0.248 17 I C 1.677 177.801 176.117 0.011 0.000 1.117 17 I CA 1.319 62.626 61.300 0.012 0.000 1.404 17 I CB -0.395 37.612 38.000 0.012 0.000 1.071 17 I HN 0.231 nan 8.210 nan 0.000 0.419 18 D N 0.435 120.841 120.400 0.009 0.000 2.178 18 D HA -0.173 4.468 4.640 0.001 0.000 0.202 18 D C 2.199 178.505 176.300 0.010 0.000 0.974 18 D CA 0.896 54.901 54.000 0.009 0.000 0.841 18 D CB -0.132 40.672 40.800 0.007 0.000 0.953 18 D HN 0.091 nan 8.370 nan 0.000 0.478 19 R N 0.716 121.222 120.500 0.010 0.000 2.090 19 R HA 0.071 4.411 4.340 0.001 0.000 0.228 19 R C 2.166 178.474 176.300 0.013 0.000 1.110 19 R CA 0.756 56.862 56.100 0.011 0.000 0.973 19 R CB -0.633 29.672 30.300 0.009 0.000 0.869 19 R HN 0.162 nan 8.270 nan 0.000 0.440 20 I N 0.456 121.034 120.570 0.013 0.000 2.202 20 I HA -0.228 3.943 4.170 0.001 0.000 0.242 20 I C 1.340 177.467 176.117 0.017 0.000 1.091 20 I CA 1.482 62.791 61.300 0.016 0.000 1.368 20 I CB -0.318 37.693 38.000 0.018 0.000 1.058 20 I HN 0.155 nan 8.210 nan 0.000 0.410 21 D N 0.684 121.093 120.400 0.015 0.000 2.144 21 D HA -0.179 4.461 4.640 0.001 0.000 0.199 21 D C 1.961 178.269 176.300 0.013 0.000 0.984 21 D CA 1.074 55.081 54.000 0.012 0.000 0.834 21 D CB -0.279 40.527 40.800 0.010 0.000 0.955 21 D HN 0.147 nan 8.370 nan 0.000 0.465 22 L N 1.015 122.246 121.223 0.014 0.000 2.093 22 L HA -0.122 4.219 4.340 0.001 0.000 0.208 22 L C 1.326 178.209 176.870 0.021 0.000 1.085 22 L CA 1.764 56.614 54.840 0.016 0.000 0.755 22 L CB -0.483 41.585 42.059 0.014 0.000 0.904 22 L HN -0.155 nan 8.230 nan 0.000 0.435 23 D N -0.265 120.147 120.400 0.021 0.000 2.117 23 D HA -0.190 4.451 4.640 0.001 0.000 0.197 23 D C 2.332 178.651 176.300 0.031 0.000 0.987 23 D CA 1.781 55.795 54.000 0.025 0.000 0.829 23 D CB -0.082 40.730 40.800 0.021 0.000 0.961 23 D HN 0.433 nan 8.370 nan 0.000 0.460 24 I N 0.376 120.962 120.570 0.026 0.000 2.226 24 I HA -0.219 3.952 4.170 0.001 0.000 0.245 24 I C 2.415 178.551 176.117 0.032 0.000 1.100 24 I CA 0.551 61.866 61.300 0.025 0.000 1.374 24 I CB -0.107 37.898 38.000 0.008 0.000 1.057 24 I HN -0.113 nan 8.210 nan 0.000 0.413 25 V N 0.519 120.450 119.914 0.028 0.000 2.295 25 V HA -0.302 3.819 4.120 0.001 0.000 0.246 25 V C 2.407 178.535 176.094 0.056 0.000 1.049 25 V CA 1.845 64.167 62.300 0.037 0.000 1.024 25 V CB -0.761 31.078 31.823 0.026 0.000 0.648 25 V HN 0.484 nan 8.190 nan 0.000 0.447 26 Q N -0.169 119.661 119.800 0.050 0.000 2.124 26 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 26 Q C 2.420 178.469 176.000 0.081 0.000 0.977 26 Q CA 1.644 57.482 55.803 0.058 0.000 0.850 26 Q CB -0.408 28.358 28.738 0.046 0.000 0.901 26 Q HN 0.677 nan 8.270 nan 0.000 0.429 27 A N 1.072 123.939 122.820 0.079 0.000 1.902 27 A HA -0.142 4.178 4.320 0.001 0.000 0.217 27 A C 2.073 179.739 177.584 0.136 0.000 1.181 27 A CA 1.018 53.115 52.037 0.099 0.000 0.623 27 A CB -0.628 18.420 19.000 0.080 0.000 0.818 27 A HN 0.279 nan 8.150 nan 0.000 0.443 28 L N -0.749 120.552 121.223 0.130 0.000 2.131 28 L HA -0.122 4.219 4.340 0.001 0.000 0.210 28 L C 2.781 179.804 176.870 0.255 0.000 1.092 28 L CA 0.957 55.918 54.840 0.201 0.000 0.759 28 L CB -0.733 41.431 42.059 0.174 0.000 0.903 28 L HN 0.508 nan 8.230 nan 0.000 0.435 29 G N -0.154 108.744 108.800 0.163 0.000 2.404 29 G HA2 -0.210 3.751 3.960 0.001 0.000 0.215 29 G HA3 -0.210 3.751 3.960 0.001 0.000 0.215 29 G C 1.746 176.730 174.900 0.141 0.000 1.174 29 G CA 0.291 45.468 45.100 0.128 0.000 0.780 29 G HN 0.272 nan 8.290 nan 0.000 0.537 30 R N -0.220 120.376 120.500 0.160 0.000 2.092 30 R HA 0.055 4.396 4.340 0.001 0.000 0.231 30 R C 2.614 179.104 176.300 0.317 0.000 1.119 30 R CA 0.858 57.073 56.100 0.191 0.000 0.970 30 R CB -0.298 30.145 30.300 0.238 0.000 0.864 30 R HN 0.260 nan 8.270 nan 0.000 0.440 31 R N 0.739 121.442 120.500 0.339 0.000 2.096 31 R HA -0.191 4.150 4.340 0.001 0.000 0.240 31 R C 2.229 178.809 176.300 0.467 0.000 1.139 31 R CA 1.896 58.234 56.100 0.396 0.000 0.952 31 R CB -0.190 30.288 30.300 0.297 0.000 0.854 31 R HN 0.052 nan 8.270 nan 0.000 0.436 32 M N 1.216 121.094 119.600 0.464 0.000 2.149 32 M HA -0.162 4.319 4.480 0.001 0.000 0.261 32 M C 1.149 177.526 176.300 0.129 0.000 1.064 32 M CA 1.783 57.230 55.300 0.245 0.000 1.102 32 M CB -0.210 32.380 32.600 -0.016 0.000 1.369 32 M HN 0.112 nan 8.290 nan 0.000 0.408 33 D N -1.137 119.309 120.400 0.076 0.000 2.117 33 D HA -0.178 4.463 4.640 0.001 0.000 0.197 33 D C 1.919 178.168 176.300 -0.086 0.000 0.987 33 D CA 1.608 55.571 54.000 -0.061 0.000 0.829 33 D CB -0.462 40.231 40.800 -0.179 0.000 0.961 33 D HN 0.485 nan 8.370 nan 0.000 0.460 34 Y N 0.667 121.033 120.300 0.109 0.000 2.200 34 Y HA -0.129 4.421 4.550 0.001 0.000 0.290 34 Y C 2.598 178.571 175.900 0.121 0.000 1.137 34 Y CA 0.371 58.536 58.100 0.108 0.000 1.163 34 Y CB -0.472 38.048 38.460 0.100 0.000 0.988 34 Y HN -0.194 nan 8.280 nan 0.000 0.518 35 V N 0.299 120.389 119.914 0.293 0.000 2.392 35 V HA -0.333 3.788 4.120 0.001 0.000 0.249 35 V C 2.104 178.290 176.094 0.152 0.000 1.059 35 V CA 1.943 64.383 62.300 0.233 0.000 1.051 35 V CB -0.475 31.528 31.823 0.301 0.000 0.658 35 V HN 0.376 nan 8.190 nan 0.000 0.455 36 K N -0.037 120.424 120.400 0.103 0.000 2.057 36 K HA -0.085 4.236 4.320 0.001 0.000 0.206 36 K C 2.243 178.879 176.600 0.061 0.000 1.050 36 K CA 1.394 57.711 56.287 0.049 0.000 0.935 36 K CB -0.395 32.108 32.500 0.005 0.000 0.715 36 K HN 0.474 nan 8.250 nan 0.000 0.439 37 A N 1.270 124.138 122.820 0.081 0.000 2.070 37 A HA -0.078 4.243 4.320 0.001 0.000 0.220 37 A C 2.265 179.981 177.584 0.219 0.000 1.159 37 A CA 1.575 53.679 52.037 0.113 0.000 0.656 37 A CB -0.573 18.500 19.000 0.122 0.000 0.800 37 A HN 0.333 nan 8.150 nan 0.000 0.453 38 A N 0.622 123.579 122.820 0.229 0.000 1.978 38 A HA -0.142 4.179 4.320 0.001 0.000 0.220 38 A C 2.435 180.178 177.584 0.265 0.000 1.170 38 A CA 2.234 54.436 52.037 0.275 0.000 0.636 38 A CB -0.938 18.174 19.000 0.186 0.000 0.810 38 A HN 1.034 nan 8.150 nan 0.000 0.448 39 S N -0.358 115.426 115.700 0.141 0.000 2.447 39 S HA -0.166 4.304 4.470 0.001 0.000 0.233 39 S C 1.788 176.393 174.600 0.007 0.000 1.006 39 S CA 1.049 59.292 58.200 0.073 0.000 0.957 39 S CB -0.482 62.733 63.200 0.025 0.000 0.773 39 S HN 0.631 nan 8.310 nan 0.000 0.507 40 R N 0.094 120.549 120.500 -0.075 0.000 2.377 40 R HA 0.108 4.449 4.340 0.001 0.000 0.207 40 R C -0.761 175.101 176.300 -0.731 0.000 1.075 40 R CA 0.607 56.460 56.100 -0.411 0.000 1.035 40 R CB -0.154 29.811 30.300 -0.558 0.000 0.857 40 R HN 0.471 nan 8.270 nan 0.000 0.475 50 A N 3.092 125.928 122.820 0.027 0.000 2.448 50 A HA 0.440 4.761 4.320 0.001 0.000 0.239 50 A C -1.289 176.306 177.584 0.018 0.000 1.080 50 A CA -0.573 51.476 52.037 0.021 0.000 0.779 50 A CB -0.466 18.543 19.000 0.015 0.000 1.026 50 A HN 0.418 nan 8.150 nan 0.000 0.499 51 P HA -0.165 nan 4.420 nan 0.000 0.219 51 P C 1.370 178.673 177.300 0.005 0.000 1.146 51 P CA 1.237 64.346 63.100 0.015 0.000 0.808 51 P CB 0.265 31.974 31.700 0.014 0.000 0.779 52 E N 0.193 120.394 120.200 0.001 0.000 2.028 52 E HA -0.220 4.131 4.350 0.001 0.000 0.191 52 E C 2.120 178.712 176.600 -0.013 0.000 0.988 52 E CA 1.148 57.544 56.400 -0.007 0.000 0.799 52 E CB -0.258 29.439 29.700 -0.007 0.000 0.755 52 E HN -0.100 nan 8.360 nan 0.000 0.447 53 R N 0.766 121.261 120.500 -0.008 0.000 2.097 53 R HA -0.145 4.196 4.340 0.001 0.000 0.236 53 R C 2.452 178.740 176.300 -0.020 0.000 1.135 53 R CA 2.241 58.333 56.100 -0.013 0.000 0.934 53 R CB -1.115 29.186 30.300 0.001 0.000 0.846 53 R HN 0.128 nan 8.270 nan 0.000 0.431 54 V N 1.014 120.925 119.914 -0.005 0.000 2.287 54 V HA -0.246 3.875 4.120 0.001 0.000 0.248 54 V C 2.437 178.515 176.094 -0.026 0.000 1.053 54 V CA 2.129 64.426 62.300 -0.005 0.000 1.027 54 V CB -1.183 30.653 31.823 0.022 0.000 0.646 54 V HN 0.602 nan 8.190 nan 0.000 0.447 55 A N -0.367 122.439 122.820 -0.024 0.000 2.019 55 A HA -0.027 4.293 4.320 0.001 0.000 0.219 55 A C 2.312 179.861 177.584 -0.059 0.000 1.164 55 A CA 1.986 54.002 52.037 -0.034 0.000 0.644 55 A CB -0.508 18.477 19.000 -0.024 0.000 0.805 55 A HN 0.591 nan 8.150 nan 0.000 0.449 56 A N -0.913 121.868 122.820 -0.065 0.000 1.943 56 A HA 0.162 4.483 4.320 0.001 0.000 0.213 56 A C 2.155 179.652 177.584 -0.144 0.000 1.181 56 A CA 1.174 53.157 52.037 -0.091 0.000 0.653 56 A CB -0.381 18.576 19.000 -0.072 0.000 0.833 56 A HN 0.476 nan 8.150 nan 0.000 0.451 57 M N -0.275 119.242 119.600 -0.138 0.000 2.099 57 M HA -0.073 4.407 4.480 0.001 0.000 0.262 57 M C 2.074 178.207 176.300 -0.279 0.000 1.067 57 M CA 1.359 56.535 55.300 -0.206 0.000 1.124 57 M CB -0.568 31.953 32.600 -0.132 0.000 1.353 57 M HN 0.346 nan 8.290 nan 0.000 0.410 58 L N -0.387 120.728 121.223 -0.180 0.000 1.989 58 L HA -0.187 4.154 4.340 0.001 0.000 0.211 58 L C -0.394 176.342 176.870 -0.224 0.000 1.071 58 L CA 1.723 56.462 54.840 -0.168 0.000 0.749 58 L CB -2.295 39.717 42.059 -0.078 0.000 0.890 58 L HN 0.143 nan 8.230 nan 0.000 0.431 59 P HA -0.221 nan 4.420 nan 0.000 0.216 59 P C 1.420 178.528 177.300 -0.320 0.000 1.153 59 P CA 1.436 64.416 63.100 -0.199 0.000 0.858 59 P CB 0.037 31.646 31.700 -0.152 0.000 0.789 60 E N -0.161 119.773 120.200 -0.445 0.000 2.058 60 E HA -0.251 4.100 4.350 0.001 0.000 0.194 60 E C 2.064 177.982 176.600 -1.138 0.000 0.997 60 E CA 1.286 57.231 56.400 -0.759 0.000 0.801 60 E CB -0.168 29.042 29.700 -0.817 0.000 0.746 60 E HN 0.034 nan 8.360 nan 0.000 0.450 61 R N -0.046 119.877 120.500 -0.960 0.000 2.120 61 R HA -0.077 4.264 4.340 0.001 0.000 0.234 61 R C 2.315 178.404 176.300 -0.352 0.000 1.123 61 R CA 1.156 56.797 56.100 -0.764 0.000 0.975 61 R CB -0.289 29.576 30.300 -0.727 0.000 0.866 61 R HN 0.224 nan 8.270 nan 0.000 0.446 62 A N 0.901 123.555 122.820 -0.277 0.000 1.902 62 A HA -0.199 4.122 4.320 0.001 0.000 0.217 62 A C 2.099 179.620 177.584 -0.104 0.000 1.181 62 A CA 1.465 53.426 52.037 -0.126 0.000 0.623 62 A CB -0.480 18.458 19.000 -0.104 0.000 0.818 62 A HN 0.262 nan 8.150 nan 0.000 0.443 63 R N -1.318 119.064 120.500 -0.196 0.000 2.073 63 R HA -0.191 4.150 4.340 0.001 0.000 0.234 63 R C 1.966 178.292 176.300 0.042 0.000 1.134 63 R CA 1.936 57.969 56.100 -0.112 0.000 0.952 63 R CB -0.354 29.833 30.300 -0.188 0.000 0.850 63 R HN 0.670 nan 8.270 nan 0.000 0.433 64 W N 0.346 121.603 121.300 -0.072 0.000 2.338 64 W HA -0.063 4.598 4.660 0.001 0.000 0.304 64 W C 2.379 178.877 176.519 -0.036 0.000 1.212 64 W CA 0.807 58.112 57.345 -0.067 0.000 1.264 64 W CB -1.186 28.207 29.460 -0.111 0.000 1.142 64 W HN 0.315 nan 8.180 nan 0.000 0.512 65 A N 0.623 123.555 122.820 0.187 0.000 1.883 65 A HA -0.250 4.071 4.320 0.001 0.000 0.217 65 A C 1.942 179.590 177.584 0.106 0.000 1.186 65 A CA 2.087 54.204 52.037 0.134 0.000 0.624 65 A CB -0.838 18.223 19.000 0.101 0.000 0.822 65 A HN 0.410 nan 8.150 nan 0.000 0.444 66 E N -0.282 119.968 120.200 0.083 0.000 2.072 66 E HA -0.189 4.161 4.350 0.001 0.000 0.191 66 E C 1.840 178.481 176.600 0.068 0.000 0.985 66 E CA 1.245 57.684 56.400 0.065 0.000 0.801 66 E CB -0.260 29.466 29.700 0.043 0.000 0.750 66 E HN 0.752 nan 8.360 nan 0.000 0.452 67 E N 0.637 120.889 120.200 0.086 0.000 2.333 67 E HA -0.119 4.232 4.350 0.001 0.000 0.198 67 E C 0.586 177.221 176.600 0.059 0.000 1.007 67 E CA 0.607 57.051 56.400 0.074 0.000 0.845 67 E CB -0.092 29.665 29.700 0.095 0.000 0.766 67 E HN 0.176 nan 8.360 nan 0.000 0.507 68 N N -0.618 118.125 118.700 0.071 0.000 2.328 68 N HA 0.143 4.884 4.740 0.001 0.000 0.247 68 N C 0.108 175.653 175.510 0.059 0.000 1.165 68 N CA 0.359 53.444 53.050 0.057 0.000 0.873 68 N CB 1.542 40.067 38.487 0.062 0.000 1.125 68 N HN 0.138 nan 8.380 nan 0.000 0.513 69 G N 0.486 109.320 108.800 0.056 0.000 2.225 69 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 69 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 69 G C -0.180 174.760 174.900 0.067 0.000 1.024 69 G CA 0.398 45.530 45.100 0.053 0.000 0.784 69 G HN 0.277 nan 8.290 nan 0.000 0.507 70 L N -0.653 120.621 121.223 0.085 0.000 2.313 70 L HA 0.499 4.840 4.340 0.001 0.000 0.268 70 L C 0.397 177.339 176.870 0.120 0.000 1.010 70 L CA -1.144 53.765 54.840 0.115 0.000 0.814 70 L CB 1.202 43.347 42.059 0.142 0.000 1.304 70 L HN 0.096 nan 8.230 nan 0.000 0.441 71 D N 0.623 121.120 120.400 0.161 0.000 2.358 71 D HA 0.103 4.744 4.640 0.001 0.000 0.258 71 D C 0.559 176.957 176.300 0.164 0.000 1.223 71 D CA 0.179 54.274 54.000 0.159 0.000 0.886 71 D CB 1.873 42.792 40.800 0.198 0.000 1.120 71 D HN 0.653 nan 8.370 nan 0.000 0.482 72 A N 6.460 129.342 122.820 0.103 0.000 1.858 72 A HA -0.073 4.248 4.320 0.001 0.000 0.216 72 A C -0.560 177.070 177.584 0.077 0.000 1.190 72 A CA 0.915 52.995 52.037 0.072 0.000 0.617 72 A CB -1.152 17.869 19.000 0.035 0.000 0.827 72 A HN 0.496 nan 8.150 nan 0.000 0.443 73 P HA -0.168 nan 4.420 nan 0.000 0.215 73 P C 1.583 178.968 177.300 0.142 0.000 1.157 73 P CA 1.153 64.307 63.100 0.090 0.000 0.868 73 P CB -0.179 31.571 31.700 0.084 0.000 0.788 74 F N 0.242 120.208 119.950 0.027 0.000 2.046 74 F HA -0.252 4.276 4.527 0.000 0.000 0.297 74 F C 1.965 177.795 175.800 0.049 0.000 1.123 74 F CA 1.397 59.413 58.000 0.027 0.000 1.199 74 F CB -0.705 38.309 39.000 0.023 0.000 0.972 74 F HN -0.311 nan 8.300 nan 0.000 0.474 75 V N 0.705 120.517 119.914 -0.169 0.000 2.332 75 V HA -0.335 3.786 4.120 0.001 0.000 0.248 75 V C 2.307 178.406 176.094 0.009 0.000 1.055 75 V CA 2.370 64.552 62.300 -0.196 0.000 1.038 75 V CB -0.852 30.992 31.823 0.034 0.000 0.651 75 V HN 0.501 nan 8.190 nan 0.000 0.450 76 E N 0.261 120.481 120.200 0.033 0.000 2.072 76 E HA -0.163 4.188 4.350 0.001 0.000 0.191 76 E C 2.294 178.919 176.600 0.042 0.000 0.985 76 E CA 1.279 57.710 56.400 0.052 0.000 0.801 76 E CB -0.443 29.260 29.700 0.004 0.000 0.750 76 E HN 0.573 nan 8.360 nan 0.000 0.452 77 G N 1.338 110.138 108.800 0.000 0.000 2.440 77 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 77 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 77 G C 1.493 176.358 174.900 -0.058 0.000 1.154 77 G CA 0.785 45.880 45.100 -0.008 0.000 0.767 77 G HN 0.256 nan 8.290 nan 0.000 0.552 78 L N -0.242 120.876 121.223 -0.176 0.000 2.013 78 L HA 0.037 4.377 4.340 0.001 0.000 0.212 78 L C 2.581 179.286 176.870 -0.276 0.000 1.073 78 L CA 1.599 56.258 54.840 -0.301 0.000 0.753 78 L CB -0.676 41.052 42.059 -0.551 0.000 0.890 78 L HN 0.247 nan 8.230 nan 0.000 0.432 79 F N -1.062 118.814 119.950 -0.123 0.000 2.325 79 F HA -0.089 4.440 4.527 0.003 0.000 0.299 79 F C 2.358 178.129 175.800 -0.048 0.000 1.090 79 F CA 0.907 58.856 58.000 -0.085 0.000 1.392 79 F CB -0.737 38.214 39.000 -0.081 0.000 1.053 79 F HN 0.141 nan 8.300 nan 0.000 0.521 80 A N -0.211 122.672 122.820 0.105 0.000 1.902 80 A HA -0.230 4.091 4.320 0.001 0.000 0.217 80 A C 2.125 179.767 177.584 0.097 0.000 1.181 80 A CA 1.602 53.687 52.037 0.080 0.000 0.623 80 A CB -0.674 18.347 19.000 0.035 0.000 0.818 80 A HN 0.432 nan 8.150 nan 0.000 0.443 81 Q N -0.513 119.318 119.800 0.051 0.000 2.079 81 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 81 Q C 2.052 178.160 176.000 0.179 0.000 0.974 81 Q CA 1.460 57.325 55.803 0.103 0.000 0.840 81 Q CB -0.327 28.420 28.738 0.016 0.000 0.898 81 Q HN 0.736 nan 8.270 nan 0.000 0.430 82 I N 0.623 121.218 120.570 0.042 0.000 2.142 82 I HA -0.305 3.866 4.170 0.001 0.000 0.240 82 I C 2.250 178.416 176.117 0.081 0.000 1.078 82 I CA 1.252 62.554 61.300 0.002 0.000 1.343 82 I CB -0.309 37.545 38.000 -0.243 0.000 1.046 82 I HN 0.197 nan 8.210 nan 0.000 0.405 83 I N 0.001 120.624 120.570 0.088 0.000 2.163 83 I HA -0.361 3.810 4.170 0.001 0.000 0.243 83 I C 2.707 178.959 176.117 0.226 0.000 1.085 83 I CA 1.744 63.119 61.300 0.125 0.000 1.347 83 I CB -0.694 37.376 38.000 0.116 0.000 1.044 83 I HN 0.301 nan 8.210 nan 0.000 0.408 84 H N 0.424 119.586 119.070 0.152 0.000 2.289 84 H HA -0.296 4.261 4.556 0.001 0.000 0.296 84 H C 2.077 177.539 175.328 0.223 0.000 1.091 84 H CA 2.340 58.484 56.048 0.160 0.000 1.274 84 H CB -0.325 29.526 29.762 0.149 0.000 1.364 84 H HN 0.470 nan 8.280 nan 0.000 0.490 85 W N 0.176 121.572 121.300 0.161 0.000 2.388 85 W HA -0.237 4.423 4.660 0.001 0.000 0.294 85 W C 1.102 177.719 176.519 0.162 0.000 1.212 85 W CA 1.245 58.663 57.345 0.121 0.000 1.271 85 W CB -0.492 29.087 29.460 0.198 0.000 1.126 85 W HN 0.289 nan 8.180 nan 0.000 0.535 86 Y N 0.637 121.019 120.300 0.137 0.000 2.242 86 Y HA -0.176 4.375 4.550 0.001 0.000 0.291 86 Y C 2.572 178.433 175.900 -0.065 0.000 1.137 86 Y CA 1.428 59.555 58.100 0.045 0.000 1.181 86 Y CB -1.115 37.419 38.460 0.122 0.000 0.989 86 Y HN -0.135 nan 8.280 nan 0.000 0.527 87 I N -0.699 119.929 120.570 0.097 0.000 2.208 87 I HA -0.365 3.806 4.170 0.001 0.000 0.245 87 I C 2.486 178.525 176.117 -0.129 0.000 1.097 87 I CA 1.424 62.718 61.300 -0.009 0.000 1.363 87 I CB -0.534 37.452 38.000 -0.024 0.000 1.051 87 I HN 0.163 nan 8.210 nan 0.000 0.413 88 A N -0.161 122.504 122.820 -0.257 0.000 1.968 88 A HA -0.150 4.171 4.320 0.001 0.000 0.217 88 A C 2.199 179.558 177.584 -0.376 0.000 1.169 88 A CA 1.172 52.999 52.037 -0.351 0.000 0.638 88 A CB -0.323 18.374 19.000 -0.504 0.000 0.812 88 A HN 0.325 nan 8.150 nan 0.000 0.446 89 E N 0.114 120.061 120.200 -0.423 0.000 2.150 89 E HA -0.174 4.177 4.350 0.001 0.000 0.193 89 E C 2.143 178.614 176.600 -0.216 0.000 0.985 89 E CA 1.113 57.289 56.400 -0.374 0.000 0.814 89 E CB -0.244 29.210 29.700 -0.410 0.000 0.752 89 E HN 0.793 nan 8.360 nan 0.000 0.466 90 Q N 0.399 120.108 119.800 -0.152 0.000 1.965 90 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 90 Q C 2.458 178.405 176.000 -0.089 0.000 0.981 90 Q CA 1.127 56.878 55.803 -0.086 0.000 0.834 90 Q CB -0.245 28.472 28.738 -0.035 0.000 0.900 90 Q HN 0.255 nan 8.270 nan 0.000 0.426 91 I N 1.205 121.717 120.570 -0.097 0.000 2.229 91 I HA -0.295 3.876 4.170 0.001 0.000 0.250 91 I C 1.714 177.775 176.117 -0.094 0.000 1.096 91 I CA 1.016 62.264 61.300 -0.087 0.000 1.358 91 I CB -0.520 37.420 38.000 -0.099 0.000 1.047 91 I HN 0.216 nan 8.210 nan 0.000 0.422 92 K N 0.000 120.324 120.400 -0.127 0.000 2.780 92 K HA 0.000 4.321 4.320 0.001 0.000 0.191 92 K CA 0.000 56.215 56.287 -0.119 0.000 0.838 92 K CB 0.000 32.404 32.500 -0.159 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543