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 2wa8_1_A DATA FIRST_RESID 19 DATA SEQUENCE RDALKPPSMY KVILVNDDYT PMEFVIDVLQ KFFSYDVERA TQLMLAVHYQ DATA SEQUENCE GKAICGVFTA EVAETKVAMV NKYARENEHP LLCTLEKA 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.307 176.300 0.012 0.000 0.893 19 R CA 0.000 56.106 56.100 0.011 0.000 0.921 19 R CB 0.000 30.306 30.300 0.011 0.000 0.687 20 D N -1.742 118.665 120.400 0.012 0.000 3.766 20 D HA -0.071 4.569 4.640 0.000 0.000 0.191 20 D C -0.884 175.424 176.300 0.013 0.000 1.256 20 D CA 2.061 56.069 54.000 0.014 0.000 1.091 20 D CB -1.060 39.750 40.800 0.018 0.000 0.619 20 D HN 0.807 nan 8.370 nan 0.000 0.729 21 A N -1.822 121.006 122.820 0.014 0.000 3.988 21 A HA 0.825 5.146 4.320 0.000 0.000 0.178 21 A C -0.950 176.642 177.584 0.014 0.000 0.740 21 A CA 0.137 52.181 52.037 0.012 0.000 0.806 21 A CB 0.379 19.386 19.000 0.011 0.000 1.517 21 A HN 0.703 nan 8.150 nan 0.000 0.811 22 L N -2.931 118.300 121.223 0.013 0.000 2.579 22 L HA 0.701 5.041 4.340 0.000 0.000 0.242 22 L C -0.951 175.927 176.870 0.014 0.000 1.115 22 L CA 0.015 54.863 54.840 0.014 0.000 1.066 22 L CB 0.341 42.407 42.059 0.011 0.000 1.588 22 L HN 0.858 nan 8.230 nan 0.000 0.391 23 K N -0.667 119.740 120.400 0.013 0.000 1.079 23 K HA -0.110 4.211 4.320 0.000 0.000 0.797 23 K C -2.578 174.032 176.600 0.016 0.000 2.041 23 K CA 0.614 56.909 56.287 0.012 0.000 1.300 23 K CB -2.452 30.053 32.500 0.009 0.000 2.431 23 K HN 0.599 nan 8.250 nan 0.000 0.332 24 P HA 0.224 nan 4.420 nan 0.000 0.269 24 P C -2.208 175.107 177.300 0.025 0.000 1.215 24 P CA -0.760 62.350 63.100 0.017 0.000 0.780 24 P CB -0.217 31.489 31.700 0.010 0.000 0.898 25 P HA 0.096 nan 4.420 nan 0.000 0.274 25 P C -0.598 176.732 177.300 0.051 0.000 1.246 25 P CA -0.335 62.798 63.100 0.055 0.000 0.795 25 P CB 0.391 32.133 31.700 0.072 0.000 1.006 26 S N 1.375 117.119 115.700 0.073 0.000 2.545 26 S HA 0.473 4.943 4.470 0.000 0.000 0.275 26 S C 0.450 175.077 174.600 0.045 0.000 1.299 26 S CA -0.785 57.424 58.200 0.015 0.000 1.048 26 S CB 0.200 63.400 63.200 -0.000 0.000 0.938 26 S HN 0.281 nan 8.310 nan 0.000 0.496 27 M N 2.274 121.832 119.600 -0.070 0.000 2.478 27 M HA 0.446 4.926 4.480 0.000 0.000 0.327 27 M C -1.285 174.916 176.300 -0.166 0.000 1.187 27 M CA -0.383 54.921 55.300 0.008 0.000 1.022 27 M CB 0.900 33.496 32.600 -0.006 0.000 1.629 27 M HN 0.800 nan 8.290 nan 0.000 0.461 28 Y N 0.222 120.568 120.300 0.076 0.000 2.391 28 Y HA 0.357 4.908 4.550 0.001 0.000 0.341 28 Y C -0.099 175.864 175.900 0.106 0.000 0.965 28 Y CA -0.809 57.345 58.100 0.089 0.000 1.067 28 Y CB 1.791 40.317 38.460 0.109 0.000 1.199 28 Y HN 0.490 nan 8.280 nan 0.000 0.450 29 K N 2.512 123.025 120.400 0.188 0.000 2.276 29 K HA 0.426 4.746 4.320 0.000 0.000 0.283 29 K C -0.941 175.788 176.600 0.215 0.000 1.044 29 K CA -0.511 55.861 56.287 0.141 0.000 0.944 29 K CB 1.052 33.591 32.500 0.064 0.000 1.012 29 K HN 0.321 nan 8.250 nan 0.000 0.472 30 V N 5.582 125.646 119.914 0.251 0.000 2.385 30 V HA 0.186 4.306 4.120 0.000 0.000 0.269 30 V C -0.010 176.161 176.094 0.128 0.000 1.043 30 V CA -0.642 61.816 62.300 0.263 0.000 0.906 30 V CB 0.573 32.681 31.823 0.475 0.000 0.995 30 V HN 0.569 nan 8.190 nan 0.000 0.467 31 I N 5.920 126.554 120.570 0.107 0.000 2.377 31 I HA 0.426 4.596 4.170 0.000 0.000 0.293 31 I C -0.196 175.953 176.117 0.054 0.000 0.987 31 I CA -1.037 60.296 61.300 0.055 0.000 1.185 31 I CB 1.553 39.586 38.000 0.056 0.000 1.341 31 I HN 0.369 nan 8.210 nan 0.000 0.455 32 L N 6.782 128.016 121.223 0.019 0.000 2.289 32 L HA 0.488 4.828 4.340 0.000 0.000 0.285 32 L C -0.127 176.762 176.870 0.031 0.000 1.049 32 L CA -0.297 54.565 54.840 0.036 0.000 0.804 32 L CB 1.667 43.734 42.059 0.014 0.000 1.195 32 L HN 0.272 nan 8.230 nan 0.000 0.428 33 V N 3.556 123.496 119.914 0.044 0.000 2.532 33 V HA 0.401 4.521 4.120 0.000 0.000 0.295 33 V C 0.142 176.252 176.094 0.027 0.000 1.041 33 V CA -1.026 61.293 62.300 0.031 0.000 0.926 33 V CB 1.750 33.594 31.823 0.034 0.000 0.992 33 V HN 0.786 nan 8.190 nan 0.000 0.457 34 N N 2.511 121.214 118.700 0.005 0.000 2.508 34 N HA 0.347 5.087 4.740 0.000 0.000 0.264 34 N C -0.797 174.703 175.510 -0.016 0.000 1.216 34 N CA -0.036 53.008 53.050 -0.011 0.000 0.943 34 N CB 0.749 39.205 38.487 -0.051 0.000 1.113 34 N HN 0.992 nan 8.380 nan 0.000 0.447 35 D N -0.735 119.649 120.400 -0.027 0.000 2.579 35 D HA 0.311 4.951 4.640 0.000 0.000 0.257 35 D C -0.711 175.483 176.300 -0.177 0.000 1.176 35 D CA -0.637 53.325 54.000 -0.063 0.000 0.914 35 D CB 0.701 41.512 40.800 0.019 0.000 1.431 35 D HN 0.232 nan 8.370 nan 0.000 0.454 36 D N -0.765 119.378 120.400 -0.429 0.000 2.340 36 D HA 0.032 4.673 4.640 0.000 0.000 0.220 36 D C 0.232 176.051 176.300 -0.802 0.000 1.039 36 D CA 0.736 54.314 54.000 -0.703 0.000 0.866 36 D CB 0.134 40.352 40.800 -0.971 0.000 0.913 36 D HN 0.411 nan 8.370 nan 0.000 0.523 37 Y N -0.011 120.292 120.300 0.005 0.000 2.589 37 Y HA 0.142 4.693 4.550 0.000 0.000 0.271 37 Y C 1.079 176.952 175.900 -0.045 0.000 1.107 37 Y CA -0.222 57.874 58.100 -0.006 0.000 1.273 37 Y CB -0.392 38.072 38.460 0.007 0.000 1.266 37 Y HN -0.286 nan 8.280 nan 0.000 0.504 38 T N 4.993 119.567 114.554 0.033 0.000 2.867 38 T HA 0.126 4.476 4.350 0.000 0.000 0.297 38 T C -2.449 172.168 174.700 -0.138 0.000 0.989 38 T CA -0.872 61.147 62.100 -0.136 0.000 1.159 38 T CB 0.423 69.273 68.868 -0.031 0.000 0.928 38 T HN -0.104 nan 8.240 nan 0.000 0.538 39 P HA 0.182 nan 4.420 nan 0.000 0.268 39 P C 0.973 178.257 177.300 -0.027 0.000 1.205 39 P CA -0.207 62.833 63.100 -0.100 0.000 0.771 39 P CB 0.478 32.124 31.700 -0.089 0.000 0.858 40 M N 1.175 120.745 119.600 -0.050 0.000 2.082 40 M HA -0.232 4.248 4.480 0.000 0.000 0.258 40 M C 1.755 178.051 176.300 -0.006 0.000 1.069 40 M CA 2.007 57.270 55.300 -0.061 0.000 1.102 40 M CB -0.558 31.958 32.600 -0.140 0.000 1.336 40 M HN 0.507 nan 8.290 nan 0.000 0.404 41 E N -0.366 119.844 120.200 0.016 0.000 2.097 41 E HA -0.245 4.105 4.350 0.000 0.000 0.196 41 E C 1.769 178.429 176.600 0.099 0.000 1.000 41 E CA 1.536 57.965 56.400 0.049 0.000 0.804 41 E CB -0.225 29.515 29.700 0.066 0.000 0.740 41 E HN 0.438 nan 8.360 nan 0.000 0.454 42 F N 0.827 120.766 119.950 -0.019 0.000 2.084 42 F HA -0.210 4.317 4.527 -0.000 0.000 0.296 42 F C 2.167 178.017 175.800 0.084 0.000 1.111 42 F CA 1.074 59.091 58.000 0.027 0.000 1.224 42 F CB -0.341 38.598 39.000 -0.103 0.000 0.991 42 F HN -0.204 nan 8.300 nan 0.000 0.471 43 V N 1.169 121.147 119.914 0.108 0.000 2.282 43 V HA -0.358 3.762 4.120 0.000 0.000 0.249 43 V C 2.457 178.544 176.094 -0.011 0.000 1.057 43 V CA 2.254 64.580 62.300 0.042 0.000 1.032 43 V CB -0.771 31.089 31.823 0.062 0.000 0.645 43 V HN 0.401 nan 8.190 nan 0.000 0.447 44 I N 0.404 120.966 120.570 -0.013 0.000 2.151 44 I HA -0.295 3.876 4.170 0.000 0.000 0.243 44 I C 2.427 178.541 176.117 -0.004 0.000 1.080 44 I CA 2.180 63.474 61.300 -0.010 0.000 1.339 44 I CB -0.530 37.464 38.000 -0.010 0.000 1.039 44 I HN 0.408 nan 8.210 nan 0.000 0.409 45 D N 0.846 121.219 120.400 -0.045 0.000 2.104 45 D HA -0.157 4.483 4.640 0.000 0.000 0.194 45 D C 2.186 178.448 176.300 -0.063 0.000 0.994 45 D CA 1.375 55.339 54.000 -0.061 0.000 0.830 45 D CB -0.109 40.647 40.800 -0.074 0.000 0.959 45 D HN 0.084 nan 8.370 nan 0.000 0.452 46 V N 0.543 120.404 119.914 -0.089 0.000 2.278 46 V HA -0.275 3.845 4.120 0.000 0.000 0.251 46 V C 2.762 179.039 176.094 0.306 0.000 1.062 46 V CA 1.638 64.023 62.300 0.141 0.000 1.038 46 V CB -0.552 31.352 31.823 0.136 0.000 0.646 46 V HN 0.321 nan 8.190 nan 0.000 0.447 47 L N -0.837 120.546 121.223 0.266 0.000 2.056 47 L HA -0.211 4.129 4.340 0.000 0.000 0.207 47 L C 2.714 179.840 176.870 0.426 0.000 1.078 47 L CA 1.574 56.679 54.840 0.441 0.000 0.749 47 L CB -0.573 41.604 42.059 0.197 0.000 0.901 47 L HN 0.401 nan 8.230 nan 0.000 0.433 48 Q N -0.003 119.917 119.800 0.199 0.000 2.020 48 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 48 Q C 2.209 178.185 176.000 -0.039 0.000 0.982 48 Q CA 1.667 57.529 55.803 0.098 0.000 0.838 48 Q CB -0.206 28.549 28.738 0.028 0.000 0.899 48 Q HN 0.361 nan 8.270 nan 0.000 0.423 49 K N 0.197 120.488 120.400 -0.182 0.000 2.032 49 K HA -0.155 4.165 4.320 0.000 0.000 0.209 49 K C 1.324 177.493 176.600 -0.719 0.000 1.048 49 K CA 1.501 57.462 56.287 -0.543 0.000 0.927 49 K CB 0.024 32.002 32.500 -0.870 0.000 0.712 49 K HN 0.085 nan 8.250 nan 0.000 0.441 50 F N -1.746 118.066 119.950 -0.230 0.000 2.704 50 F HA 0.223 4.750 4.527 -0.000 0.000 0.304 50 F C 0.574 175.950 175.800 -0.707 0.000 1.094 50 F CA -0.135 57.566 58.000 -0.498 0.000 1.275 50 F CB 0.667 39.278 39.000 -0.647 0.000 1.073 50 F HN -0.078 nan 8.300 nan 0.000 0.586 51 F N -1.533 118.486 119.950 0.114 0.000 2.838 51 F HA 0.229 4.756 4.527 0.001 0.000 0.329 51 F C 1.118 176.839 175.800 -0.131 0.000 1.116 51 F CA -0.268 57.770 58.000 0.064 0.000 1.155 51 F CB 0.041 39.176 39.000 0.225 0.000 1.106 51 F HN -0.253 nan 8.300 nan 0.000 0.538 52 S N -0.007 115.714 115.700 0.035 0.000 3.561 52 S HA -0.260 4.210 4.470 0.000 0.000 0.318 52 S C -0.298 174.268 174.600 -0.057 0.000 1.181 52 S CA 0.280 58.457 58.200 -0.038 0.000 0.916 52 S CB -2.149 61.011 63.200 -0.065 0.000 0.966 52 S HN 0.366 nan 8.310 nan 0.000 0.550 53 Y N 2.524 122.889 120.300 0.108 0.000 2.309 53 Y HA 0.362 4.912 4.550 -0.000 0.000 0.327 53 Y C 0.995 176.918 175.900 0.038 0.000 1.172 53 Y CA -0.770 57.375 58.100 0.074 0.000 1.280 53 Y CB 0.546 39.053 38.460 0.079 0.000 1.234 53 Y HN 0.385 nan 8.280 nan 0.000 0.512 54 D N -0.237 120.283 120.400 0.200 0.000 2.384 54 D HA 0.042 4.682 4.640 0.000 0.000 0.244 54 D C 0.887 177.249 176.300 0.104 0.000 1.251 54 D CA -0.340 53.728 54.000 0.113 0.000 0.961 54 D CB 0.377 41.224 40.800 0.078 0.000 1.116 54 D HN 0.251 nan 8.370 nan 0.000 0.484 55 V N 0.285 120.234 119.914 0.058 0.000 2.295 55 V HA -0.228 3.892 4.120 0.000 0.000 0.246 55 V C 2.207 178.315 176.094 0.023 0.000 1.049 55 V CA 2.115 64.437 62.300 0.036 0.000 1.024 55 V CB -1.086 30.750 31.823 0.022 0.000 0.648 55 V HN 0.495 nan 8.190 nan 0.000 0.447 56 E N 0.404 120.621 120.200 0.027 0.000 2.033 56 E HA -0.207 4.143 4.350 0.000 0.000 0.199 56 E C 2.445 179.046 176.600 0.002 0.000 1.011 56 E CA 1.414 57.824 56.400 0.016 0.000 0.815 56 E CB -0.374 29.341 29.700 0.024 0.000 0.755 56 E HN 0.393 nan 8.360 nan 0.000 0.451 57 R N 0.239 120.754 120.500 0.025 0.000 2.081 57 R HA -0.038 4.302 4.340 0.000 0.000 0.235 57 R C 2.313 178.510 176.300 -0.171 0.000 1.131 57 R CA 1.272 57.361 56.100 -0.017 0.000 0.960 57 R CB -0.842 29.543 30.300 0.141 0.000 0.856 57 R HN 0.249 nan 8.270 nan 0.000 0.436 58 A N 0.690 123.443 122.820 -0.111 0.000 1.883 58 A HA -0.174 4.146 4.320 0.000 0.000 0.217 58 A C 2.307 179.806 177.584 -0.141 0.000 1.186 58 A CA 2.240 54.176 52.037 -0.169 0.000 0.624 58 A CB -0.905 18.093 19.000 -0.003 0.000 0.822 58 A HN 0.330 nan 8.150 nan 0.000 0.444 59 T N -0.561 113.947 114.554 -0.077 0.000 2.746 59 T HA -0.186 4.165 4.350 0.000 0.000 0.267 59 T C 2.078 176.736 174.700 -0.069 0.000 1.039 59 T CA 1.609 63.671 62.100 -0.063 0.000 1.142 59 T CB -0.255 68.592 68.868 -0.035 0.000 0.866 59 T HN 0.683 nan 8.240 nan 0.000 0.444 60 Q N 0.148 119.907 119.800 -0.069 0.000 2.124 60 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 60 Q C 2.269 178.224 176.000 -0.075 0.000 0.977 60 Q CA 1.104 56.877 55.803 -0.049 0.000 0.850 60 Q CB -0.228 28.486 28.738 -0.040 0.000 0.901 60 Q HN 0.380 nan 8.270 nan 0.000 0.429 61 L N 0.452 121.578 121.223 -0.162 0.000 2.072 61 L HA -0.138 4.202 4.340 0.000 0.000 0.205 61 L C 2.294 179.086 176.870 -0.129 0.000 1.079 61 L CA 1.700 56.421 54.840 -0.198 0.000 0.752 61 L CB -0.692 41.119 42.059 -0.413 0.000 0.906 61 L HN 0.407 nan 8.230 nan 0.000 0.436 62 M N -0.896 118.631 119.600 -0.122 0.000 2.106 62 M HA -0.247 4.233 4.480 0.000 0.000 0.259 62 M C 2.197 178.461 176.300 -0.060 0.000 1.068 62 M CA 2.038 57.290 55.300 -0.080 0.000 1.100 62 M CB -0.647 31.905 32.600 -0.080 0.000 1.351 62 M HN 0.381 nan 8.290 nan 0.000 0.404 63 L N 0.009 121.198 121.223 -0.056 0.000 2.093 63 L HA -0.145 4.195 4.340 0.000 0.000 0.208 63 L C 2.740 179.660 176.870 0.084 0.000 1.085 63 L CA 1.001 55.825 54.840 -0.026 0.000 0.755 63 L CB -0.989 41.108 42.059 0.064 0.000 0.904 63 L HN 0.366 nan 8.230 nan 0.000 0.435 64 A N -0.053 122.806 122.820 0.064 0.000 1.883 64 A HA -0.178 4.142 4.320 0.000 0.000 0.217 64 A C 2.329 179.943 177.584 0.049 0.000 1.186 64 A CA 2.032 54.111 52.037 0.070 0.000 0.624 64 A CB -0.874 18.131 19.000 0.009 0.000 0.822 64 A HN 0.192 nan 8.150 nan 0.000 0.444 65 V N -0.087 119.833 119.914 0.010 0.000 2.237 65 V HA -0.319 3.801 4.120 0.000 0.000 0.245 65 V C 2.531 178.626 176.094 0.002 0.000 1.046 65 V CA 2.259 64.560 62.300 0.002 0.000 1.007 65 V CB -1.147 30.672 31.823 -0.007 0.000 0.638 65 V HN 0.812 nan 8.190 nan 0.000 0.445 66 H N -1.173 117.817 119.070 -0.134 0.000 2.353 66 H HA -0.231 4.325 4.556 0.000 0.000 0.298 66 H C 2.237 177.445 175.328 -0.200 0.000 1.103 66 H CA 2.628 58.536 56.048 -0.234 0.000 1.293 66 H CB 0.006 29.516 29.762 -0.421 0.000 1.372 66 H HN 0.497 nan 8.280 nan 0.000 0.501 67 Y N 0.335 120.612 120.300 -0.039 0.000 2.476 67 Y HA 0.048 4.598 4.550 0.001 0.000 0.283 67 Y C 2.617 178.467 175.900 -0.084 0.000 1.109 67 Y CA 0.527 58.571 58.100 -0.093 0.000 1.246 67 Y CB 0.230 38.692 38.460 0.004 0.000 1.068 67 Y HN 0.271 nan 8.280 nan 0.000 0.552 68 Q N -1.575 118.280 119.800 0.092 0.000 2.396 68 Q HA 0.233 4.573 4.340 0.000 0.000 0.209 68 Q C 1.572 177.573 176.000 0.002 0.000 0.906 68 Q CA 0.694 56.521 55.803 0.040 0.000 0.927 68 Q CB 0.803 29.564 28.738 0.038 0.000 1.069 68 Q HN 0.577 nan 8.270 nan 0.000 0.523 69 G N 2.214 111.003 108.800 -0.019 0.000 2.254 69 G HA2 -0.260 3.700 3.960 0.000 0.000 0.225 69 G HA3 -0.260 3.700 3.960 0.000 0.000 0.225 69 G C 0.126 175.018 174.900 -0.013 0.000 1.003 69 G CA 0.365 45.448 45.100 -0.030 0.000 0.622 69 G HN 0.320 nan 8.290 nan 0.000 0.507 70 K N -1.052 119.346 120.400 -0.004 0.000 2.625 70 K HA 0.797 5.117 4.320 0.000 0.000 0.284 70 K C -1.020 175.578 176.600 -0.003 0.000 0.984 70 K CA -0.372 55.915 56.287 0.000 0.000 0.865 70 K CB 1.491 33.994 32.500 0.006 0.000 1.468 70 K HN 1.613 nan 8.250 nan 0.000 0.407 71 A N 1.972 124.786 122.820 -0.011 0.000 2.594 71 A HA 0.604 4.924 4.320 0.000 0.000 0.295 71 A C -1.242 176.322 177.584 -0.033 0.000 1.071 71 A CA -1.015 51.008 52.037 -0.024 0.000 0.685 71 A CB 1.060 20.036 19.000 -0.039 0.000 1.285 71 A HN 0.657 nan 8.150 nan 0.000 0.405 72 I N 1.629 122.178 120.570 -0.034 0.000 2.396 72 I HA 0.099 4.269 4.170 0.000 0.000 0.289 72 I C 0.679 176.753 176.117 -0.072 0.000 1.056 72 I CA -0.410 60.869 61.300 -0.035 0.000 1.365 72 I CB 1.020 39.006 38.000 -0.024 0.000 1.407 72 I HN 0.735 nan 8.210 nan 0.000 0.509 73 C N 4.408 123.633 119.300 -0.124 0.000 2.533 73 C HA 0.383 4.843 4.460 0.000 0.000 0.272 73 C C 1.152 176.087 174.990 -0.091 0.000 1.371 73 C CA 0.004 58.867 59.018 -0.257 0.000 1.758 73 C CB -1.123 26.118 27.740 -0.831 0.000 1.972 73 C HN 0.961 nan 8.230 nan 0.000 0.522 74 G N -0.873 107.905 108.800 -0.037 0.000 2.368 74 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 74 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 74 G C -2.011 172.690 174.900 -0.331 0.000 1.467 74 G CA -0.224 44.766 45.100 -0.184 0.000 0.804 74 G HN -0.064 nan 8.290 nan 0.000 0.535 75 V N 0.387 119.851 119.914 -0.750 0.000 2.638 75 V HA 0.851 4.971 4.120 0.000 0.000 0.306 75 V C -0.923 174.765 176.094 -0.677 0.000 1.052 75 V CA -0.502 61.533 62.300 -0.442 0.000 0.885 75 V CB 1.228 32.926 31.823 -0.208 0.000 0.999 75 V HN 0.687 nan 8.190 nan 0.000 0.424 76 F N 0.502 120.525 119.950 0.122 0.000 2.685 76 F HA 0.588 5.115 4.527 0.001 0.000 0.315 76 F C 0.654 176.536 175.800 0.136 0.000 1.126 76 F CA -0.933 57.135 58.000 0.114 0.000 0.950 76 F CB 1.957 41.028 39.000 0.118 0.000 1.360 76 F HN 0.543 nan 8.300 nan 0.000 0.469 77 T N -0.821 113.925 114.554 0.320 0.000 2.856 77 T HA 0.360 4.710 4.350 0.000 0.000 0.306 77 T C 1.101 175.941 174.700 0.233 0.000 1.062 77 T CA -0.081 62.162 62.100 0.239 0.000 1.083 77 T CB 1.235 70.195 68.868 0.154 0.000 0.984 77 T HN 0.801 nan 8.240 nan 0.000 0.542 78 A N 1.564 124.510 122.820 0.210 0.000 1.884 78 A HA -0.168 4.152 4.320 0.000 0.000 0.219 78 A C 2.236 179.776 177.584 -0.074 0.000 1.197 78 A CA 2.167 54.189 52.037 -0.026 0.000 0.637 78 A CB -1.189 17.750 19.000 -0.102 0.000 0.827 78 A HN 0.961 nan 8.150 nan 0.000 0.450 79 E N -0.512 119.676 120.200 -0.021 0.000 2.051 79 E HA -0.108 4.242 4.350 0.000 0.000 0.192 79 E C 2.014 178.582 176.600 -0.053 0.000 0.991 79 E CA 1.324 57.699 56.400 -0.042 0.000 0.799 79 E CB -0.465 29.221 29.700 -0.022 0.000 0.748 79 E HN 0.344 nan 8.360 nan 0.000 0.449 80 V N 1.192 121.089 119.914 -0.028 0.000 2.287 80 V HA -0.317 3.803 4.120 0.000 0.000 0.248 80 V C 2.269 178.250 176.094 -0.188 0.000 1.053 80 V CA 1.929 64.162 62.300 -0.111 0.000 1.027 80 V CB -0.974 30.808 31.823 -0.067 0.000 0.646 80 V HN 0.381 nan 8.190 nan 0.000 0.447 81 A N -0.901 121.900 122.820 -0.032 0.000 1.908 81 A HA -0.285 4.035 4.320 0.000 0.000 0.218 81 A C 2.269 179.830 177.584 -0.038 0.000 1.181 81 A CA 2.096 54.159 52.037 0.043 0.000 0.627 81 A CB -0.508 18.631 19.000 0.232 0.000 0.818 81 A HN 0.605 nan 8.150 nan 0.000 0.445 82 E N -1.122 119.027 120.200 -0.084 0.000 2.152 82 E HA -0.103 4.247 4.350 0.000 0.000 0.192 82 E C 1.994 178.536 176.600 -0.097 0.000 0.983 82 E CA 1.362 57.706 56.400 -0.093 0.000 0.818 82 E CB -0.073 29.558 29.700 -0.115 0.000 0.758 82 E HN 0.649 nan 8.360 nan 0.000 0.467 83 T N 1.346 115.829 114.554 -0.118 0.000 2.737 83 T HA -0.107 4.243 4.350 0.000 0.000 0.265 83 T C 1.718 176.313 174.700 -0.175 0.000 1.038 83 T CA 0.789 62.811 62.100 -0.129 0.000 1.144 83 T CB 0.009 68.800 68.868 -0.129 0.000 0.866 83 T HN 0.031 nan 8.240 nan 0.000 0.434 84 K N 1.071 121.333 120.400 -0.230 0.000 2.001 84 K HA -0.063 4.257 4.320 0.000 0.000 0.214 84 K C 2.394 178.867 176.600 -0.212 0.000 1.050 84 K CA 0.956 57.063 56.287 -0.301 0.000 0.934 84 K CB -1.219 31.087 32.500 -0.323 0.000 0.718 84 K HN 0.238 nan 8.250 nan 0.000 0.443 85 V N 1.729 121.596 119.914 -0.079 0.000 2.287 85 V HA -0.266 3.854 4.120 0.000 0.000 0.248 85 V C 2.572 178.618 176.094 -0.079 0.000 1.053 85 V CA 2.070 64.355 62.300 -0.025 0.000 1.027 85 V CB -0.861 30.972 31.823 0.017 0.000 0.646 85 V HN 0.367 nan 8.190 nan 0.000 0.447 86 A N -0.752 122.011 122.820 -0.095 0.000 1.902 86 A HA -0.230 4.090 4.320 0.000 0.000 0.217 86 A C 2.244 179.747 177.584 -0.135 0.000 1.181 86 A CA 2.241 54.226 52.037 -0.087 0.000 0.623 86 A CB -0.457 18.500 19.000 -0.073 0.000 0.818 86 A HN 0.497 nan 8.150 nan 0.000 0.443 87 M N -0.836 118.627 119.600 -0.227 0.000 2.132 87 M HA -0.116 4.364 4.480 0.000 0.000 0.263 87 M C 2.149 178.097 176.300 -0.587 0.000 1.065 87 M CA 1.296 56.384 55.300 -0.353 0.000 1.122 87 M CB -0.478 31.884 32.600 -0.398 0.000 1.365 87 M HN 0.256 nan 8.290 nan 0.000 0.411 88 V N 1.185 120.714 119.914 -0.641 0.000 2.287 88 V HA -0.289 3.832 4.120 0.000 0.000 0.248 88 V C 2.066 178.100 176.094 -0.100 0.000 1.053 88 V CA 1.809 63.814 62.300 -0.492 0.000 1.027 88 V CB -0.882 30.827 31.823 -0.191 0.000 0.646 88 V HN 0.492 nan 8.190 nan 0.000 0.447 89 N N 0.157 118.825 118.700 -0.052 0.000 2.142 89 N HA -0.176 4.564 4.740 0.000 0.000 0.186 89 N C 1.899 177.436 175.510 0.044 0.000 1.023 89 N CA 1.487 54.555 53.050 0.029 0.000 0.852 89 N CB -0.285 38.213 38.487 0.018 0.000 0.998 89 N HN 0.541 nan 8.380 nan 0.000 0.424 90 K N 0.220 120.629 120.400 0.014 0.000 2.057 90 K HA -0.192 4.128 4.320 0.000 0.000 0.207 90 K C 2.071 178.748 176.600 0.128 0.000 1.049 90 K CA 1.028 57.344 56.287 0.048 0.000 0.931 90 K CB -0.254 32.266 32.500 0.034 0.000 0.714 90 K HN 0.097 nan 8.250 nan 0.000 0.440 91 Y N 0.809 121.119 120.300 0.017 0.000 2.242 91 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 91 Y C 1.977 178.052 175.900 0.292 0.000 1.137 91 Y CA 1.193 59.392 58.100 0.164 0.000 1.181 91 Y CB -0.406 38.176 38.460 0.204 0.000 0.989 91 Y HN 0.197 nan 8.280 nan 0.000 0.527 92 A N 0.622 123.620 122.820 0.297 0.000 1.873 92 A HA -0.146 4.174 4.320 0.000 0.000 0.215 92 A C 2.270 179.840 177.584 -0.025 0.000 1.186 92 A CA 1.529 53.715 52.037 0.249 0.000 0.616 92 A CB -0.421 18.759 19.000 0.299 0.000 0.823 92 A HN 0.334 nan 8.150 nan 0.000 0.442 93 R N 0.294 120.791 120.500 -0.005 0.000 2.081 93 R HA -0.105 4.235 4.340 0.000 0.000 0.235 93 R C 1.702 177.933 176.300 -0.115 0.000 1.131 93 R CA 1.515 57.579 56.100 -0.060 0.000 0.960 93 R CB -1.010 29.276 30.300 -0.022 0.000 0.856 93 R HN 0.734 nan 8.270 nan 0.000 0.436 94 E N 0.529 120.676 120.200 -0.088 0.000 2.333 94 E HA -0.078 4.272 4.350 0.000 0.000 0.198 94 E C 0.722 177.206 176.600 -0.192 0.000 1.007 94 E CA 0.527 56.868 56.400 -0.098 0.000 0.845 94 E CB -0.008 29.674 29.700 -0.030 0.000 0.766 94 E HN 0.322 nan 8.360 nan 0.000 0.507 95 N N 0.906 119.415 118.700 -0.320 0.000 2.234 95 N HA -0.016 4.725 4.740 0.000 0.000 0.227 95 N C -0.854 174.174 175.510 -0.804 0.000 1.151 95 N CA 0.172 52.913 53.050 -0.514 0.000 0.865 95 N CB 0.750 38.891 38.487 -0.578 0.000 1.066 95 N HN 0.062 nan 8.380 nan 0.000 0.515 96 E N 0.751 120.651 120.200 -0.500 0.000 2.297 96 E HA -0.212 4.139 4.350 0.000 0.000 0.228 96 E C -0.711 175.567 176.600 -0.537 0.000 1.213 96 E CA 0.966 57.114 56.400 -0.419 0.000 0.712 96 E CB -2.001 27.500 29.700 -0.330 0.000 1.202 96 E HN 0.486 nan 8.360 nan 0.000 0.376 97 H N -0.501 118.419 119.070 -0.251 0.000 2.622 97 H HA 0.254 4.810 4.556 0.001 0.000 0.363 97 H C -1.599 173.681 175.328 -0.079 0.000 1.151 97 H CA -2.271 53.647 56.048 -0.216 0.000 1.184 97 H CB 1.609 31.112 29.762 -0.431 0.000 1.643 97 H HN -0.120 nan 8.280 nan 0.000 0.531 98 P HA -0.010 nan 4.420 nan 0.000 0.253 98 P C 0.465 177.834 177.300 0.115 0.000 1.260 98 P CA -0.251 62.909 63.100 0.100 0.000 0.800 98 P CB 0.211 31.985 31.700 0.122 0.000 1.162 99 L N 1.162 122.475 121.223 0.150 0.000 2.601 99 L HA 0.025 4.365 4.340 0.000 0.000 0.277 99 L C -0.178 176.777 176.870 0.141 0.000 1.219 99 L CA 0.259 55.199 54.840 0.168 0.000 0.915 99 L CB -0.390 41.834 42.059 0.275 0.000 1.160 99 L HN -0.127 nan 8.230 nan 0.000 0.494 100 L N 7.022 128.312 121.223 0.111 0.000 2.305 100 L HA 0.445 4.785 4.340 0.000 0.000 0.284 100 L C -0.748 176.177 176.870 0.092 0.000 1.013 100 L CA 0.029 54.922 54.840 0.089 0.000 0.819 100 L CB 1.200 43.301 42.059 0.069 0.000 1.227 100 L HN 0.843 nan 8.230 nan 0.000 0.417 101 C N 3.965 123.320 119.300 0.092 0.000 2.382 101 C HA 0.883 5.343 4.460 0.000 0.000 0.327 101 C C 0.156 175.196 174.990 0.083 0.000 1.250 101 C CA -0.029 59.051 59.018 0.102 0.000 1.707 101 C CB 0.973 28.788 27.740 0.125 0.000 2.272 101 C HN 0.984 nan 8.230 nan 0.000 0.506 102 T N 4.224 118.833 114.554 0.090 0.000 2.841 102 T HA 0.744 5.095 4.350 0.000 0.000 0.296 102 T C -1.291 173.472 174.700 0.106 0.000 1.166 102 T CA -0.477 61.672 62.100 0.081 0.000 1.007 102 T CB 1.241 70.150 68.868 0.068 0.000 1.253 102 T HN 0.887 nan 8.240 nan 0.000 0.511 103 L N 0.496 121.784 121.223 0.107 0.000 2.319 103 L HA 0.924 5.265 4.340 0.000 0.000 0.267 103 L C -0.399 176.584 176.870 0.187 0.000 1.011 103 L CA -0.767 54.169 54.840 0.161 0.000 0.818 103 L CB 1.238 43.392 42.059 0.159 0.000 1.316 103 L HN 0.697 nan 8.230 nan 0.000 0.432 104 E N 0.416 120.755 120.200 0.232 0.000 2.275 104 E HA 0.328 4.678 4.350 0.000 0.000 0.270 104 E C -1.419 175.260 176.600 0.131 0.000 0.882 104 E CA -0.924 55.574 56.400 0.164 0.000 0.758 104 E CB 2.105 31.856 29.700 0.084 0.000 1.195 104 E HN 0.701 nan 8.360 nan 0.000 0.419 105 K N 2.236 122.621 120.400 -0.025 0.000 2.416 105 K HA 0.306 4.626 4.320 0.000 0.000 0.283 105 K C -0.285 176.163 176.600 -0.252 0.000 1.037 105 K CA -0.020 55.990 56.287 -0.462 0.000 0.995 105 K CB 0.679 32.933 32.500 -0.411 0.000 0.938 105 K HN 0.498 nan 8.250 nan 0.000 0.475 106 A N 0.000 122.655 122.820 -0.275 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 106 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486