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 3hhh_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQTELLKGIL EGLVLAIIQR KETYGYEITK ILNDQGFTEI VEGTVYTILL DATA SEQUENCE RLEKNQWVIA EKKPSEXXPX RKFYRLTSSG EAELADFWQR WTLLSKQVNK DATA SEQUENCE XKKN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.620 176.600 0.033 0.000 0.988 2 K CA 0.000 56.303 56.287 0.026 0.000 0.838 2 K CB 0.000 32.516 32.500 0.027 0.000 1.064 3 Q N 1.072 120.893 119.800 0.036 0.000 2.119 3 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 3 Q C 1.602 177.624 176.000 0.036 0.000 0.972 3 Q CA 2.798 58.629 55.803 0.046 0.000 0.847 3 Q CB -0.158 28.611 28.738 0.051 0.000 0.903 3 Q HN 0.451 nan 8.270 nan 0.000 0.433 4 T N -1.484 113.084 114.554 0.024 0.000 2.684 4 T HA -0.151 4.199 4.350 0.000 0.000 0.267 4 T C 1.509 176.212 174.700 0.005 0.000 1.036 4 T CA 1.368 63.474 62.100 0.009 0.000 1.148 4 T CB -0.378 68.494 68.868 0.006 0.000 0.863 4 T HN 0.259 nan 8.240 nan 0.000 0.436 5 E N 0.715 120.923 120.200 0.013 0.000 2.204 5 E HA 0.026 4.376 4.350 0.000 0.000 0.194 5 E C 2.120 178.735 176.600 0.025 0.000 0.989 5 E CA 0.492 56.901 56.400 0.015 0.000 0.824 5 E CB -0.296 29.415 29.700 0.018 0.000 0.756 5 E HN 0.379 nan 8.360 nan 0.000 0.477 6 L N 0.470 121.716 121.223 0.037 0.000 2.109 6 L HA -0.096 4.244 4.340 0.000 0.000 0.207 6 L C 2.198 179.100 176.870 0.052 0.000 1.086 6 L CA 1.094 55.971 54.840 0.061 0.000 0.760 6 L CB -0.157 41.950 42.059 0.080 0.000 0.910 6 L HN 0.056 nan 8.230 nan 0.000 0.437 7 L N -1.056 120.173 121.223 0.011 0.000 2.395 7 L HA -0.056 4.284 4.340 0.000 0.000 0.218 7 L C 0.887 177.712 176.870 -0.075 0.000 1.130 7 L CA 0.142 54.949 54.840 -0.055 0.000 0.826 7 L CB -0.416 41.586 42.059 -0.095 0.000 0.941 7 L HN 0.045 nan 8.230 nan 0.000 0.451 8 K N 0.637 121.015 120.400 -0.038 0.000 2.484 8 K HA 0.165 4.485 4.320 0.000 0.000 0.280 8 K C 1.118 177.698 176.600 -0.033 0.000 1.013 8 K CA 0.682 56.943 56.287 -0.042 0.000 1.029 8 K CB 0.475 32.964 32.500 -0.018 0.000 0.902 8 K HN 0.241 nan 8.250 nan 0.000 0.481 9 G N 3.110 111.868 108.800 -0.070 0.000 3.329 9 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 9 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 9 G C 1.088 175.897 174.900 -0.152 0.000 1.358 9 G CA 0.282 45.341 45.100 -0.068 0.000 0.856 9 G HN 0.585 nan 8.290 nan 0.000 0.551 10 I N 0.698 121.216 120.570 -0.086 0.000 2.118 10 I HA -0.179 3.991 4.170 0.000 0.000 0.241 10 I C 2.720 178.572 176.117 -0.441 0.000 1.070 10 I CA 1.835 63.034 61.300 -0.168 0.000 1.327 10 I CB -0.416 37.529 38.000 -0.090 0.000 1.034 10 I HN 0.340 nan 8.210 nan 0.000 0.405 11 L N 0.964 121.968 121.223 -0.365 0.000 2.043 11 L HA -0.248 4.092 4.340 0.000 0.000 0.212 11 L C 2.343 178.957 176.870 -0.427 0.000 1.075 11 L CA 1.945 56.538 54.840 -0.412 0.000 0.752 11 L CB -0.662 41.211 42.059 -0.310 0.000 0.891 11 L HN 0.163 nan 8.230 nan 0.000 0.432 12 E N -0.606 119.355 120.200 -0.398 0.000 2.049 12 E HA -0.172 4.178 4.350 0.000 0.000 0.198 12 E C 2.159 178.419 176.600 -0.566 0.000 1.007 12 E CA 1.405 57.572 56.400 -0.388 0.000 0.809 12 E CB -1.006 28.509 29.700 -0.308 0.000 0.749 12 E HN 0.554 nan 8.360 nan 0.000 0.450 13 G N 0.463 108.696 108.800 -0.946 0.000 2.422 13 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 13 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 13 G C 1.510 175.828 174.900 -0.971 0.000 1.146 13 G CA 0.731 44.959 45.100 -1.455 0.000 0.769 13 G HN 0.158 nan 8.290 nan 0.000 0.547 14 L N 0.219 120.999 121.223 -0.737 0.000 2.083 14 L HA -0.082 4.258 4.340 0.000 0.000 0.209 14 L C 2.951 179.658 176.870 -0.271 0.000 1.083 14 L CA 0.425 55.029 54.840 -0.393 0.000 0.752 14 L CB -0.489 41.341 42.059 -0.383 0.000 0.899 14 L HN 0.099 nan 8.230 nan 0.000 0.433 15 V N -0.475 119.253 119.914 -0.311 0.000 2.307 15 V HA -0.264 3.856 4.120 0.000 0.000 0.245 15 V C 2.443 178.423 176.094 -0.190 0.000 1.045 15 V CA 1.194 63.357 62.300 -0.228 0.000 1.024 15 V CB -0.380 31.298 31.823 -0.242 0.000 0.651 15 V HN 0.215 nan 8.190 nan 0.000 0.449 16 L N 0.713 121.792 121.223 -0.241 0.000 1.997 16 L HA -0.232 4.108 4.340 0.000 0.000 0.216 16 L C 2.622 179.438 176.870 -0.090 0.000 1.074 16 L CA 2.529 57.261 54.840 -0.180 0.000 0.763 16 L CB -1.426 40.464 42.059 -0.282 0.000 0.890 16 L HN 0.326 nan 8.230 nan 0.000 0.434 17 A N -0.932 121.832 122.820 -0.093 0.000 1.902 17 A HA -0.199 4.121 4.320 0.000 0.000 0.217 17 A C 2.339 179.976 177.584 0.088 0.000 1.181 17 A CA 1.935 54.032 52.037 0.100 0.000 0.623 17 A CB -0.716 18.443 19.000 0.265 0.000 0.818 17 A HN 0.428 nan 8.150 nan 0.000 0.443 18 I N -0.426 120.157 120.570 0.022 0.000 2.252 18 I HA -0.238 3.932 4.170 0.000 0.000 0.245 18 I C 2.217 178.353 176.117 0.031 0.000 1.102 18 I CA 1.269 62.583 61.300 0.023 0.000 1.385 18 I CB -0.249 37.740 38.000 -0.020 0.000 1.064 18 I HN 0.294 nan 8.210 nan 0.000 0.414 19 I N 0.214 120.792 120.570 0.014 0.000 2.361 19 I HA -0.309 3.861 4.170 0.000 0.000 0.251 19 I C 2.627 178.792 176.117 0.080 0.000 1.133 19 I CA 1.185 62.516 61.300 0.052 0.000 1.413 19 I CB -0.358 37.667 38.000 0.042 0.000 1.073 19 I HN 0.381 nan 8.210 nan 0.000 0.424 20 Q N 1.203 121.048 119.800 0.074 0.000 2.050 20 Q HA -0.188 4.153 4.340 0.000 0.000 0.202 20 Q C 2.266 178.317 176.000 0.084 0.000 0.980 20 Q CA 1.438 57.293 55.803 0.087 0.000 0.840 20 Q CB 0.074 28.875 28.738 0.105 0.000 0.898 20 Q HN 0.427 nan 8.270 nan 0.000 0.424 21 R N -0.287 120.262 120.500 0.082 0.000 2.236 21 R HA 0.025 4.365 4.340 0.000 0.000 0.208 21 R C 0.209 176.551 176.300 0.070 0.000 1.036 21 R CA 0.582 56.725 56.100 0.071 0.000 1.001 21 R CB 0.274 30.615 30.300 0.067 0.000 0.896 21 R HN -0.122 nan 8.270 nan 0.000 0.464 22 K N 0.551 121.000 120.400 0.082 0.000 2.572 22 K HA 0.086 4.406 4.320 0.000 0.000 0.263 22 K C -1.754 174.929 176.600 0.139 0.000 0.932 22 K CA -0.461 55.886 56.287 0.099 0.000 0.838 22 K CB 1.665 34.219 32.500 0.091 0.000 1.366 22 K HN -0.119 nan 8.250 nan 0.000 0.425 23 E N 2.125 122.430 120.200 0.175 0.000 2.257 23 E HA 0.297 4.648 4.350 0.000 0.000 0.278 23 E C -0.949 175.918 176.600 0.444 0.000 1.049 23 E CA 0.212 56.776 56.400 0.274 0.000 0.876 23 E CB 0.789 30.621 29.700 0.220 0.000 1.035 23 E HN 0.576 nan 8.360 nan 0.000 0.419 24 T N 2.849 117.669 114.554 0.444 0.000 2.731 24 T HA 0.494 4.844 4.350 0.000 0.000 0.300 24 T C -1.804 172.935 174.700 0.065 0.000 1.283 24 T CA -0.613 61.642 62.100 0.259 0.000 1.005 24 T CB 0.568 69.461 68.868 0.042 0.000 1.420 24 T HN 0.437 nan 8.240 nan 0.000 0.503 25 Y N -1.252 118.909 120.300 -0.231 0.000 2.633 25 Y HA 0.769 5.319 4.550 0.000 0.000 0.339 25 Y C 1.219 177.058 175.900 -0.103 0.000 1.045 25 Y CA -0.650 57.303 58.100 -0.246 0.000 1.098 25 Y CB 0.448 38.570 38.460 -0.564 0.000 1.296 25 Y HN 0.666 nan 8.280 nan 0.000 0.494 26 G N 0.521 109.356 108.800 0.057 0.000 2.586 26 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 26 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 26 G C 0.959 175.786 174.900 -0.121 0.000 1.216 26 G CA 1.593 46.635 45.100 -0.095 0.000 0.786 26 G HN 0.760 nan 8.290 nan 0.000 0.583 27 Y N 0.840 121.165 120.300 0.042 0.000 2.151 27 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 27 Y C 2.730 178.536 175.900 -0.155 0.000 1.166 27 Y CA 1.529 59.631 58.100 0.004 0.000 1.163 27 Y CB -0.539 38.012 38.460 0.151 0.000 0.974 27 Y HN 0.431 nan 8.280 nan 0.000 0.511 28 E N 0.162 120.161 120.200 -0.335 0.000 2.072 28 E HA -0.152 4.198 4.350 0.000 0.000 0.190 28 E C 2.074 178.527 176.600 -0.245 0.000 0.982 28 E CA 1.117 57.240 56.400 -0.462 0.000 0.803 28 E CB -0.280 28.803 29.700 -1.029 0.000 0.755 28 E HN 0.472 nan 8.360 nan 0.000 0.453 29 I N 0.812 121.246 120.570 -0.227 0.000 2.226 29 I HA -0.246 3.924 4.170 0.000 0.000 0.245 29 I C 2.332 178.397 176.117 -0.087 0.000 1.100 29 I CA 1.367 62.583 61.300 -0.141 0.000 1.374 29 I CB -0.347 37.560 38.000 -0.154 0.000 1.057 29 I HN 0.149 nan 8.210 nan 0.000 0.413 30 T N 0.409 114.923 114.554 -0.067 0.000 2.803 30 T HA -0.237 4.113 4.350 0.000 0.000 0.269 30 T C 1.921 176.622 174.700 0.002 0.000 1.052 30 T CA 1.374 63.461 62.100 -0.022 0.000 1.136 30 T CB -0.151 68.724 68.868 0.012 0.000 0.864 30 T HN 0.329 nan 8.240 nan 0.000 0.467 31 K N 0.701 121.096 120.400 -0.008 0.000 2.044 31 K HA 0.090 4.410 4.320 0.000 0.000 0.204 31 K C 2.273 178.877 176.600 0.006 0.000 1.049 31 K CA 0.816 57.104 56.287 0.002 0.000 0.945 31 K CB -0.213 32.281 32.500 -0.009 0.000 0.724 31 K HN 0.271 nan 8.250 nan 0.000 0.440 32 I N 1.426 121.988 120.570 -0.012 0.000 2.335 32 I HA -0.290 3.881 4.170 0.000 0.000 0.251 32 I C 2.145 178.295 176.117 0.055 0.000 1.129 32 I CA 0.610 61.915 61.300 0.009 0.000 1.402 32 I CB -0.133 37.863 38.000 -0.007 0.000 1.069 32 I HN 0.187 nan 8.210 nan 0.000 0.424 33 L N 0.628 121.887 121.223 0.061 0.000 2.044 33 L HA -0.156 4.184 4.340 0.000 0.000 0.205 33 L C 2.022 179.010 176.870 0.197 0.000 1.075 33 L CA 1.892 56.822 54.840 0.150 0.000 0.747 33 L CB -1.069 41.016 42.059 0.045 0.000 0.903 33 L HN 0.237 nan 8.230 nan 0.000 0.435 34 N N -0.550 118.213 118.700 0.106 0.000 2.223 34 N HA -0.173 4.567 4.740 0.000 0.000 0.185 34 N C 0.352 175.891 175.510 0.048 0.000 1.016 34 N CA 1.062 54.162 53.050 0.083 0.000 0.863 34 N CB -0.002 38.515 38.487 0.051 0.000 0.983 34 N HN 0.324 nan 8.380 nan 0.000 0.429 35 D N 0.020 120.441 120.400 0.036 0.000 2.323 35 D HA -0.029 4.611 4.640 0.000 0.000 0.239 35 D C 1.223 177.516 176.300 -0.013 0.000 1.129 35 D CA 0.500 54.505 54.000 0.009 0.000 0.865 35 D CB 0.398 41.204 40.800 0.009 0.000 0.913 35 D HN 0.231 nan 8.370 nan 0.000 0.517 36 Q N 0.068 119.854 119.800 -0.024 0.000 2.387 36 Q HA 0.290 4.630 4.340 0.000 0.000 0.208 36 Q C 0.621 176.427 176.000 -0.324 0.000 0.935 36 Q CA 0.505 56.231 55.803 -0.129 0.000 0.891 36 Q CB 0.915 29.640 28.738 -0.022 0.000 1.007 36 Q HN 0.206 nan 8.270 nan 0.000 0.548 37 G N -1.714 106.848 108.800 -0.396 0.000 2.742 37 G HA2 0.456 4.417 3.960 0.000 0.000 0.296 37 G HA3 0.456 4.417 3.960 0.000 0.000 0.296 37 G C -1.374 173.359 174.900 -0.279 0.000 1.436 37 G CA -0.608 44.316 45.100 -0.293 0.000 0.928 37 G HN 0.040 nan 8.290 nan 0.000 0.520 38 F N -0.135 119.814 119.950 -0.001 0.000 2.975 38 F HA -0.205 4.322 4.527 0.000 0.000 0.319 38 F C 1.484 177.279 175.800 -0.008 0.000 0.976 38 F CA 0.375 58.369 58.000 -0.010 0.000 1.072 38 F CB -2.475 36.513 39.000 -0.021 0.000 1.165 38 F HN 0.491 nan 8.300 nan 0.000 0.758 39 T N -2.264 112.379 114.554 0.148 0.000 3.051 39 T HA -0.042 4.308 4.350 0.000 0.000 0.255 39 T C 1.532 176.272 174.700 0.067 0.000 1.085 39 T CA 0.856 63.004 62.100 0.081 0.000 1.109 39 T CB 0.138 69.034 68.868 0.047 0.000 0.921 39 T HN 0.530 nan 8.240 nan 0.000 0.488 40 E N 0.736 120.980 120.200 0.073 0.000 2.511 40 E HA 0.086 4.436 4.350 0.000 0.000 0.196 40 E C -0.167 176.453 176.600 0.034 0.000 1.066 40 E CA 0.004 56.432 56.400 0.048 0.000 0.871 40 E CB -0.056 29.671 29.700 0.045 0.000 0.863 40 E HN 0.485 nan 8.360 nan 0.000 0.520 41 I N 2.979 123.572 120.570 0.039 0.000 2.294 41 I HA 0.053 4.223 4.170 0.000 0.000 0.295 41 I C 0.325 176.453 176.117 0.018 0.000 1.098 41 I CA -0.643 60.666 61.300 0.015 0.000 1.277 41 I CB 0.603 38.606 38.000 0.004 0.000 1.434 41 I HN -0.091 nan 8.210 nan 0.000 0.498 42 V N 3.482 123.404 119.914 0.014 0.000 2.953 42 V HA 0.199 4.319 4.120 0.000 0.000 0.304 42 V C 1.371 177.476 176.094 0.019 0.000 1.073 42 V CA -0.365 61.948 62.300 0.022 0.000 1.064 42 V CB 1.259 33.095 31.823 0.023 0.000 1.047 42 V HN 0.903 nan 8.190 nan 0.000 0.478 43 E N 2.519 122.738 120.200 0.032 0.000 2.153 43 E HA -0.101 4.249 4.350 0.000 0.000 0.194 43 E C 1.827 178.443 176.600 0.026 0.000 0.988 43 E CA 1.438 57.851 56.400 0.021 0.000 0.811 43 E CB -0.672 29.053 29.700 0.041 0.000 0.746 43 E HN 0.922 nan 8.360 nan 0.000 0.466 44 G N 1.010 109.836 108.800 0.043 0.000 2.442 44 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 44 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 44 G C 1.617 176.556 174.900 0.066 0.000 1.141 44 G CA 1.404 46.555 45.100 0.085 0.000 0.763 44 G HN 0.320 nan 8.290 nan 0.000 0.554 45 T N 0.564 115.129 114.554 0.018 0.000 2.867 45 T HA -0.062 4.288 4.350 0.000 0.000 0.268 45 T C 2.497 177.172 174.700 -0.043 0.000 1.057 45 T CA 1.098 63.186 62.100 -0.019 0.000 1.136 45 T CB -0.082 68.766 68.868 -0.033 0.000 0.874 45 T HN 0.102 nan 8.240 nan 0.000 0.466 46 V N 0.256 120.151 119.914 -0.032 0.000 2.407 46 V HA -0.086 4.034 4.120 0.000 0.000 0.245 46 V C 2.030 178.102 176.094 -0.036 0.000 1.041 46 V CA 1.159 63.419 62.300 -0.066 0.000 1.040 46 V CB -0.670 31.108 31.823 -0.075 0.000 0.671 46 V HN 0.437 nan 8.190 nan 0.000 0.455 47 Y N 1.639 121.865 120.300 -0.124 0.000 2.224 47 Y HA -0.237 4.313 4.550 0.000 0.000 0.289 47 Y C 2.599 178.448 175.900 -0.085 0.000 1.146 47 Y CA 2.075 60.109 58.100 -0.110 0.000 1.182 47 Y CB -0.696 37.706 38.460 -0.096 0.000 0.983 47 Y HN 0.223 nan 8.280 nan 0.000 0.524 48 T N 0.820 115.292 114.554 -0.136 0.000 2.821 48 T HA -0.145 4.205 4.350 0.000 0.000 0.267 48 T C 2.043 176.633 174.700 -0.182 0.000 1.046 48 T CA 1.837 63.818 62.100 -0.199 0.000 1.139 48 T CB -0.347 68.462 68.868 -0.098 0.000 0.871 48 T HN 0.318 nan 8.240 nan 0.000 0.454 49 I N 0.611 121.094 120.570 -0.146 0.000 2.202 49 I HA -0.108 4.062 4.170 0.000 0.000 0.242 49 I C 2.179 178.203 176.117 -0.154 0.000 1.091 49 I CA 1.118 62.335 61.300 -0.138 0.000 1.368 49 I CB -0.337 37.574 38.000 -0.148 0.000 1.058 49 I HN 0.184 nan 8.210 nan 0.000 0.410 50 L N 0.064 121.164 121.223 -0.204 0.000 2.046 50 L HA -0.221 4.119 4.340 0.000 0.000 0.208 50 L C 2.523 179.308 176.870 -0.141 0.000 1.077 50 L CA 1.263 55.955 54.840 -0.248 0.000 0.747 50 L CB -0.534 41.296 42.059 -0.381 0.000 0.896 50 L HN 0.258 nan 8.230 nan 0.000 0.432 51 L N -0.458 120.637 121.223 -0.214 0.000 2.042 51 L HA -0.251 4.089 4.340 0.000 0.000 0.210 51 L C 2.859 179.646 176.870 -0.138 0.000 1.076 51 L CA 1.369 56.088 54.840 -0.200 0.000 0.749 51 L CB -0.453 41.398 42.059 -0.347 0.000 0.893 51 L HN 0.270 nan 8.230 nan 0.000 0.432 52 R N 0.331 120.751 120.500 -0.132 0.000 2.090 52 R HA -0.118 4.222 4.340 0.000 0.000 0.228 52 R C 2.305 178.543 176.300 -0.102 0.000 1.110 52 R CA 1.026 57.061 56.100 -0.108 0.000 0.973 52 R CB -0.088 30.172 30.300 -0.066 0.000 0.869 52 R HN 0.304 nan 8.270 nan 0.000 0.440 53 L N 0.386 121.598 121.223 -0.018 0.000 2.093 53 L HA -0.128 4.212 4.340 0.000 0.000 0.208 53 L C 2.326 179.184 176.870 -0.020 0.000 1.085 53 L CA 1.412 56.307 54.840 0.091 0.000 0.755 53 L CB -0.436 41.696 42.059 0.122 0.000 0.904 53 L HN 0.288 nan 8.230 nan 0.000 0.435 54 E N 0.425 120.621 120.200 -0.007 0.000 2.031 54 E HA -0.296 4.055 4.350 0.000 0.000 0.193 54 E C 2.160 178.690 176.600 -0.116 0.000 0.994 54 E CA 1.481 57.878 56.400 -0.005 0.000 0.800 54 E CB -0.061 29.665 29.700 0.043 0.000 0.752 54 E HN 0.317 nan 8.360 nan 0.000 0.447 55 K N 0.839 121.147 120.400 -0.153 0.000 2.074 55 K HA -0.154 4.166 4.320 0.000 0.000 0.209 55 K C 1.576 177.993 176.600 -0.305 0.000 1.048 55 K CA 1.446 57.618 56.287 -0.191 0.000 0.926 55 K CB 0.039 32.435 32.500 -0.173 0.000 0.713 55 K HN 0.017 nan 8.250 nan 0.000 0.444 56 N N 0.823 119.214 118.700 -0.515 0.000 2.461 56 N HA -0.048 4.692 4.740 0.000 0.000 0.188 56 N C -0.448 174.551 175.510 -0.852 0.000 1.134 56 N CA 0.562 53.071 53.050 -0.902 0.000 0.878 56 N CB 0.456 37.820 38.487 -1.871 0.000 0.972 56 N HN 0.279 nan 8.380 nan 0.000 0.456 57 Q N -1.563 117.969 119.800 -0.448 0.000 2.503 57 Q HA -0.172 4.168 4.340 0.000 0.000 0.267 57 Q C -0.205 175.748 176.000 -0.078 0.000 1.030 57 Q CA 0.394 56.072 55.803 -0.208 0.000 1.041 57 Q CB -1.634 27.011 28.738 -0.155 0.000 1.406 57 Q HN 0.541 nan 8.270 nan 0.000 0.524 58 W N 0.261 121.563 121.300 0.003 0.000 2.863 58 W HA 0.229 4.889 4.660 -0.000 0.000 0.258 58 W C 1.177 177.708 176.519 0.021 0.000 1.298 58 W CA 1.074 58.420 57.345 0.001 0.000 1.451 58 W CB 0.285 29.729 29.460 -0.026 0.000 1.107 58 W HN 0.164 nan 8.180 nan 0.000 0.641 59 V N -0.914 119.134 119.914 0.223 0.000 3.007 59 V HA 0.666 4.786 4.120 0.000 0.000 0.311 59 V C -0.515 175.678 176.094 0.166 0.000 1.120 59 V CA -1.681 60.743 62.300 0.207 0.000 0.980 59 V CB 2.165 34.146 31.823 0.264 0.000 1.033 59 V HN 0.010 nan 8.190 nan 0.000 0.429 60 I N 1.037 121.694 120.570 0.146 0.000 2.562 60 I HA 1.033 5.203 4.170 0.000 0.000 0.301 60 I C -0.027 176.105 176.117 0.025 0.000 1.003 60 I CA -0.855 60.489 61.300 0.074 0.000 1.127 60 I CB 1.919 39.946 38.000 0.046 0.000 1.304 60 I HN 1.006 nan 8.210 nan 0.000 0.446 61 A N 3.960 126.721 122.820 -0.098 0.000 2.380 61 A HA 0.783 5.104 4.320 0.000 0.000 0.315 61 A C -0.915 176.578 177.584 -0.153 0.000 1.101 61 A CA -0.542 51.312 52.037 -0.305 0.000 0.771 61 A CB 1.823 20.435 19.000 -0.645 0.000 1.287 61 A HN 0.897 nan 8.150 nan 0.000 0.436 62 E N 0.968 121.100 120.200 -0.113 0.000 2.331 62 E HA 0.348 4.698 4.350 0.000 0.000 0.275 62 E C -1.179 175.435 176.600 0.024 0.000 0.895 62 E CA -0.807 55.574 56.400 -0.031 0.000 0.753 62 E CB 1.279 30.977 29.700 -0.003 0.000 1.216 62 E HN 0.419 nan 8.360 nan 0.000 0.434 63 K N 3.391 123.802 120.400 0.019 0.000 2.339 63 K HA 0.337 4.657 4.320 0.000 0.000 0.286 63 K C -0.654 175.993 176.600 0.077 0.000 1.050 63 K CA 0.085 56.405 56.287 0.055 0.000 0.956 63 K CB 0.996 33.506 32.500 0.017 0.000 0.990 63 K HN 0.442 nan 8.250 nan 0.000 0.475 64 K N 2.704 123.203 120.400 0.166 0.000 2.533 64 K HA 0.447 4.767 4.320 0.000 0.000 0.272 64 K C -2.680 173.986 176.600 0.111 0.000 0.985 64 K CA -1.928 54.397 56.287 0.062 0.000 0.876 64 K CB 1.680 34.093 32.500 -0.145 0.000 1.452 64 K HN 0.213 nan 8.250 nan 0.000 0.439 65 P HA 0.097 nan 4.420 nan 0.000 0.274 65 P C -0.990 176.353 177.300 0.072 0.000 1.237 65 P CA -0.409 62.710 63.100 0.031 0.000 0.793 65 P CB 0.837 32.531 31.700 -0.010 0.000 0.977 66 S N -0.803 114.947 115.700 0.083 0.000 2.570 66 S HA 0.483 4.953 4.470 0.000 0.000 0.286 66 S C -0.298 174.352 174.600 0.083 0.000 1.099 66 S CA -0.881 57.400 58.200 0.133 0.000 0.913 66 S CB 1.422 64.615 63.200 -0.010 0.000 1.085 66 S HN 0.326 nan 8.310 nan 0.000 0.480 73 K N 1.736 122.064 120.400 -0.121 0.000 2.263 73 K HA 0.361 4.682 4.320 0.000 0.000 0.282 73 K C -1.000 175.487 176.600 -0.188 0.000 1.089 73 K CA -0.005 56.218 56.287 -0.107 0.000 0.907 73 K CB 0.235 32.672 32.500 -0.106 0.000 1.148 73 K HN 0.267 nan 8.250 nan 0.000 0.470 74 F N 3.701 123.590 119.950 -0.103 0.000 2.408 74 F HA 0.307 4.835 4.527 0.001 0.000 0.344 74 F C -0.342 175.382 175.800 -0.127 0.000 1.112 74 F CA -0.380 57.631 58.000 0.018 0.000 1.096 74 F CB 0.862 39.898 39.000 0.060 0.000 1.129 74 F HN 0.408 nan 8.300 nan 0.000 0.486 75 Y N 2.442 122.876 120.300 0.223 0.000 2.360 75 Y HA 0.666 5.216 4.550 0.000 0.000 0.337 75 Y C -0.112 175.873 175.900 0.142 0.000 1.039 75 Y CA -0.966 57.218 58.100 0.140 0.000 1.109 75 Y CB 1.498 40.007 38.460 0.080 0.000 1.201 75 Y HN 0.419 nan 8.280 nan 0.000 0.458 76 R N 2.415 123.062 120.500 0.245 0.000 2.803 76 R HA 0.596 4.937 4.340 0.000 0.000 0.276 76 R C -1.287 175.112 176.300 0.166 0.000 0.978 76 R CA -1.093 55.114 56.100 0.178 0.000 0.939 76 R CB 1.752 32.126 30.300 0.123 0.000 1.179 76 R HN 0.549 nan 8.270 nan 0.000 0.472 77 L N 1.837 123.140 121.223 0.133 0.000 2.439 77 L HA 0.176 4.517 4.340 0.000 0.000 0.269 77 L C 0.945 177.884 176.870 0.115 0.000 1.179 77 L CA -0.045 54.868 54.840 0.122 0.000 0.828 77 L CB 0.779 42.895 42.059 0.096 0.000 1.106 77 L HN 0.821 nan 8.230 nan 0.000 0.467 78 T N -1.972 112.660 114.554 0.130 0.000 2.810 78 T HA 0.145 4.495 4.350 0.000 0.000 0.277 78 T C 1.202 175.967 174.700 0.109 0.000 0.973 78 T CA -0.201 61.968 62.100 0.115 0.000 0.949 78 T CB 1.324 70.269 68.868 0.127 0.000 1.075 78 T HN 0.686 nan 8.240 nan 0.000 0.537 79 S N 0.327 116.084 115.700 0.094 0.000 2.387 79 S HA -0.138 4.332 4.470 0.000 0.000 0.226 79 S C 2.242 176.901 174.600 0.097 0.000 1.026 79 S CA 1.045 59.295 58.200 0.083 0.000 0.972 79 S CB -1.229 62.011 63.200 0.067 0.000 0.814 79 S HN 0.933 nan 8.310 nan 0.000 0.477 80 S N 2.007 117.791 115.700 0.140 0.000 2.383 80 S HA 0.068 4.539 4.470 0.000 0.000 0.227 80 S C 2.107 176.817 174.600 0.183 0.000 1.026 80 S CA 0.899 59.216 58.200 0.195 0.000 0.981 80 S CB -1.492 61.882 63.200 0.289 0.000 0.818 80 S HN 0.645 nan 8.310 nan 0.000 0.472 81 G N 1.129 110.061 108.800 0.220 0.000 2.422 81 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 81 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 81 G C 1.381 176.269 174.900 -0.019 0.000 1.140 81 G CA 0.851 46.003 45.100 0.087 0.000 0.775 81 G HN 0.574 nan 8.290 nan 0.000 0.545 82 E N 0.469 120.691 120.200 0.038 0.000 2.106 82 E HA 0.070 4.421 4.350 0.000 0.000 0.192 82 E C 2.744 179.355 176.600 0.019 0.000 0.984 82 E CA 1.134 57.557 56.400 0.038 0.000 0.806 82 E CB -0.291 29.445 29.700 0.060 0.000 0.750 82 E HN 0.318 nan 8.360 nan 0.000 0.458 83 A N 0.724 123.548 122.820 0.007 0.000 1.930 83 A HA -0.173 4.148 4.320 0.000 0.000 0.217 83 A C 1.967 179.509 177.584 -0.071 0.000 1.175 83 A CA 1.370 53.404 52.037 -0.005 0.000 0.627 83 A CB -0.409 18.599 19.000 0.014 0.000 0.815 83 A HN 0.128 nan 8.150 nan 0.000 0.443 84 E N -0.349 119.736 120.200 -0.192 0.000 2.031 84 E HA -0.175 4.175 4.350 0.000 0.000 0.193 84 E C 2.005 178.461 176.600 -0.240 0.000 0.994 84 E CA 1.180 57.367 56.400 -0.355 0.000 0.800 84 E CB -0.679 28.538 29.700 -0.805 0.000 0.752 84 E HN 0.484 nan 8.360 nan 0.000 0.447 85 L N 1.153 122.261 121.223 -0.191 0.000 2.013 85 L HA -0.183 4.157 4.340 0.000 0.000 0.212 85 L C 2.216 179.081 176.870 -0.009 0.000 1.073 85 L CA 2.372 57.132 54.840 -0.134 0.000 0.753 85 L CB -0.979 41.070 42.059 -0.017 0.000 0.890 85 L HN 0.078 nan 8.230 nan 0.000 0.432 86 A N -1.053 121.823 122.820 0.094 0.000 1.902 86 A HA -0.289 4.032 4.320 0.000 0.000 0.217 86 A C 2.114 179.770 177.584 0.119 0.000 1.181 86 A CA 1.943 54.089 52.037 0.182 0.000 0.623 86 A CB -1.022 18.052 19.000 0.123 0.000 0.818 86 A HN 0.595 nan 8.150 nan 0.000 0.443 87 D N -1.559 118.861 120.400 0.033 0.000 2.144 87 D HA -0.149 4.491 4.640 0.000 0.000 0.200 87 D C 1.599 177.912 176.300 0.021 0.000 0.978 87 D CA 1.338 55.348 54.000 0.016 0.000 0.833 87 D CB -0.241 40.543 40.800 -0.027 0.000 0.961 87 D HN 0.391 nan 8.370 nan 0.000 0.470 88 F N -0.406 119.434 119.950 -0.185 0.000 2.134 88 F HA -0.081 4.446 4.527 0.000 0.000 0.299 88 F C 1.643 177.373 175.800 -0.117 0.000 1.097 88 F CA 1.441 59.288 58.000 -0.256 0.000 1.264 88 F CB -0.741 37.951 39.000 -0.513 0.000 1.001 88 F HN 0.065 nan 8.300 nan 0.000 0.479 89 W N 0.850 122.014 121.300 -0.226 0.000 2.358 89 W HA -0.187 4.473 4.660 0.001 0.000 0.303 89 W C 2.793 179.240 176.519 -0.119 0.000 1.208 89 W CA 1.155 58.353 57.345 -0.245 0.000 1.274 89 W CB -0.757 28.669 29.460 -0.057 0.000 1.138 89 W HN 0.146 nan 8.180 nan 0.000 0.515 90 Q N 0.994 120.884 119.800 0.150 0.000 2.030 90 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 90 Q C 2.236 178.249 176.000 0.021 0.000 0.986 90 Q CA 1.944 57.793 55.803 0.076 0.000 0.843 90 Q CB -0.250 28.522 28.738 0.056 0.000 0.904 90 Q HN 0.283 nan 8.270 nan 0.000 0.420 91 R N -0.425 120.070 120.500 -0.008 0.000 2.090 91 R HA -0.130 4.211 4.340 0.000 0.000 0.228 91 R C 2.162 178.440 176.300 -0.037 0.000 1.110 91 R CA 1.335 57.423 56.100 -0.020 0.000 0.973 91 R CB -0.560 29.741 30.300 0.003 0.000 0.869 91 R HN 0.575 nan 8.270 nan 0.000 0.440 92 W N 1.979 123.110 121.300 -0.282 0.000 2.355 92 W HA -0.189 4.471 4.660 0.000 0.000 0.309 92 W C 1.193 177.647 176.519 -0.109 0.000 1.206 92 W CA 1.735 58.916 57.345 -0.272 0.000 1.284 92 W CB -0.422 28.697 29.460 -0.568 0.000 1.145 92 W HN 0.018 nan 8.180 nan 0.000 0.502 93 T N 2.399 116.887 114.554 -0.110 0.000 2.665 93 T HA -0.282 4.069 4.350 0.000 0.000 0.268 93 T C 1.743 176.299 174.700 -0.241 0.000 1.035 93 T CA 2.017 64.015 62.100 -0.170 0.000 1.151 93 T CB -0.787 68.081 68.868 -0.000 0.000 0.862 93 T HN 0.075 nan 8.240 nan 0.000 0.438 94 L N 0.606 121.730 121.223 -0.165 0.000 2.017 94 L HA 0.077 4.417 4.340 0.000 0.000 0.208 94 L C 2.218 178.970 176.870 -0.197 0.000 1.073 94 L CA 1.417 56.173 54.840 -0.141 0.000 0.745 94 L CB -0.923 41.086 42.059 -0.083 0.000 0.894 94 L HN 0.189 nan 8.230 nan 0.000 0.432 95 L N -0.910 120.163 121.223 -0.250 0.000 2.046 95 L HA -0.191 4.150 4.340 0.000 0.000 0.208 95 L C 2.689 179.340 176.870 -0.366 0.000 1.077 95 L CA 2.153 56.837 54.840 -0.261 0.000 0.747 95 L CB -0.674 41.254 42.059 -0.220 0.000 0.896 95 L HN 0.544 nan 8.230 nan 0.000 0.432 96 S N -1.549 113.775 115.700 -0.627 0.000 2.436 96 S HA -0.182 4.288 4.470 0.000 0.000 0.228 96 S C 2.090 176.499 174.600 -0.318 0.000 1.014 96 S CA 0.854 58.704 58.200 -0.584 0.000 0.950 96 S CB -0.510 62.132 63.200 -0.930 0.000 0.784 96 S HN 0.496 nan 8.310 nan 0.000 0.504 97 K N 1.211 121.448 120.400 -0.272 0.000 2.032 97 K HA -0.171 4.149 4.320 0.000 0.000 0.209 97 K C 2.407 178.931 176.600 -0.127 0.000 1.048 97 K CA 1.766 57.956 56.287 -0.161 0.000 0.927 97 K CB -0.251 32.170 32.500 -0.132 0.000 0.712 97 K HN 0.520 nan 8.250 nan 0.000 0.441 98 Q N -0.141 119.579 119.800 -0.133 0.000 2.123 98 Q HA -0.095 4.246 4.340 0.000 0.000 0.199 98 Q C 2.106 178.052 176.000 -0.089 0.000 0.966 98 Q CA 1.330 57.075 55.803 -0.096 0.000 0.845 98 Q CB 0.167 28.852 28.738 -0.088 0.000 0.907 98 Q HN 0.133 nan 8.270 nan 0.000 0.439 99 V N 1.520 121.366 119.914 -0.114 0.000 2.379 99 V HA -0.222 3.898 4.120 0.000 0.000 0.245 99 V C 1.697 177.749 176.094 -0.069 0.000 1.044 99 V CA 1.578 63.825 62.300 -0.088 0.000 1.036 99 V CB -0.519 31.242 31.823 -0.103 0.000 0.664 99 V HN 0.377 nan 8.190 nan 0.000 0.453 100 N N 0.192 118.841 118.700 -0.084 0.000 2.166 100 N HA -0.119 4.622 4.740 0.000 0.000 0.186 100 N C 1.185 176.668 175.510 -0.045 0.000 1.019 100 N CA 0.906 53.921 53.050 -0.058 0.000 0.856 100 N CB -0.249 38.200 38.487 -0.064 0.000 0.993 100 N HN 0.527 nan 8.380 nan 0.000 0.426 104 K N 1.407 121.799 120.400 -0.013 0.000 2.057 104 K HA -0.123 4.197 4.320 0.000 0.000 0.207 104 K C 0.630 177.223 176.600 -0.011 0.000 1.049 104 K CA 1.867 58.147 56.287 -0.012 0.000 0.931 104 K CB -0.091 32.401 32.500 -0.014 0.000 0.714 104 K HN 0.347 nan 8.250 nan 0.000 0.440 105 N N 0.000 118.692 118.700 -0.014 0.000 1.763 105 N HA 0.000 4.740 4.740 0.000 0.000 0.220 105 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 105 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 105 N HN 0.000 nan 8.380 nan 0.000 0.667