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 3nrt_1_E DATA FIRST_RESID 3 DATA SEQUENCE ENKLDYIPEP XDLSLVDLPE SLIQLSERIA ENVHEVWAKA RIDEGWTYGE DATA SEQUENCE KRDDIHKKHP CLVPYDELPE EEKEYDRNTA XNTIKXVKKL GFRIEKED 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.607 176.600 0.011 0.000 1.382 3 E CA 0.000 56.406 56.400 0.010 0.000 0.976 3 E CB 0.000 29.705 29.700 0.009 0.000 0.812 4 N N -0.643 118.065 118.700 0.014 0.000 2.328 4 N HA 0.581 5.321 4.740 -0.000 0.000 0.299 4 N C 0.101 175.622 175.510 0.019 0.000 1.179 4 N CA -0.601 52.459 53.050 0.017 0.000 0.793 4 N CB 1.918 40.416 38.487 0.018 0.000 1.366 4 N HN -0.039 nan 8.380 nan 0.000 0.493 5 K N 0.987 121.400 120.400 0.021 0.000 2.446 5 K HA 0.412 4.732 4.320 -0.000 0.000 0.203 5 K C -0.959 175.657 176.600 0.027 0.000 1.027 5 K CA 0.028 56.327 56.287 0.021 0.000 1.166 5 K CB -0.087 32.423 32.500 0.016 0.000 0.869 5 K HN 0.475 nan 8.250 nan 0.000 0.504 6 L N 0.469 121.714 121.223 0.037 0.000 2.528 6 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 6 L C -1.576 175.338 176.870 0.073 0.000 0.961 6 L CA -0.428 54.445 54.840 0.055 0.000 0.866 6 L CB 1.891 43.986 42.059 0.061 0.000 1.248 6 L HN -0.068 nan 8.230 nan 0.000 0.404 7 D N 3.341 123.791 120.400 0.083 0.000 2.683 7 D HA 0.129 4.768 4.640 -0.000 0.000 0.309 7 D C -1.146 175.238 176.300 0.139 0.000 1.238 7 D CA -0.070 53.981 54.000 0.084 0.000 0.936 7 D CB 0.182 41.014 40.800 0.053 0.000 1.001 7 D HN 0.267 nan 8.370 nan 0.000 0.505 8 Y N 2.261 122.567 120.300 0.009 0.000 2.367 8 Y HA 0.483 5.033 4.550 -0.000 0.000 0.342 8 Y C -0.983 174.923 175.900 0.009 0.000 0.979 8 Y CA -1.292 56.814 58.100 0.009 0.000 1.161 8 Y CB 0.293 38.760 38.460 0.011 0.000 1.155 8 Y HN 0.085 nan 8.280 nan 0.000 0.503 9 I N 9.726 130.178 120.570 -0.196 0.000 2.371 9 I HA 0.351 4.521 4.170 -0.000 0.000 0.282 9 I C -2.252 173.637 176.117 -0.379 0.000 1.031 9 I CA -1.953 59.170 61.300 -0.296 0.000 1.180 9 I CB 1.029 38.964 38.000 -0.109 0.000 1.336 9 I HN 0.540 nan 8.210 nan 0.000 0.467 10 P HA 0.148 nan 4.420 nan 0.000 0.271 10 P C -0.753 176.469 177.300 -0.131 0.000 1.220 10 P CA -0.159 62.740 63.100 -0.336 0.000 0.768 10 P CB 0.465 31.976 31.700 -0.315 0.000 0.848 11 E N 3.126 123.301 120.200 -0.042 0.000 2.916 11 E HA 0.229 4.579 4.350 -0.000 0.000 0.217 11 E C -1.650 174.950 176.600 -0.000 0.000 1.100 11 E CA -1.323 55.065 56.400 -0.020 0.000 0.891 11 E CB -0.068 29.630 29.700 -0.004 0.000 1.311 11 E HN 0.491 nan 8.360 nan 0.000 0.421 15 L N 2.268 123.487 121.223 -0.007 0.000 2.607 15 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 15 L C 2.231 179.096 176.870 -0.008 0.000 1.123 15 L CA 0.452 55.288 54.840 -0.006 0.000 0.890 15 L CB -0.153 41.900 42.059 -0.010 0.000 1.103 15 L HN 0.429 nan 8.230 nan 0.000 0.468 16 S N 0.514 116.209 115.700 -0.009 0.000 2.420 16 S HA -0.169 4.301 4.470 -0.000 0.000 0.237 16 S C 1.598 176.194 174.600 -0.006 0.000 1.023 16 S CA 1.036 59.231 58.200 -0.009 0.000 0.991 16 S CB -0.241 62.953 63.200 -0.009 0.000 0.792 16 S HN 0.327 nan 8.310 nan 0.000 0.488 17 L N 1.394 122.615 121.223 -0.004 0.000 2.607 17 L HA 0.410 4.750 4.340 -0.000 0.000 0.228 17 L C 0.137 177.007 176.870 -0.000 0.000 1.123 17 L CA -0.032 54.806 54.840 -0.002 0.000 0.890 17 L CB -0.181 41.877 42.059 -0.001 0.000 1.103 17 L HN 0.159 nan 8.230 nan 0.000 0.468 18 V N 1.034 120.948 119.914 0.000 0.000 2.470 18 V HA 0.068 4.188 4.120 -0.000 0.000 0.276 18 V C -0.031 176.064 176.094 0.002 0.000 1.040 18 V CA -0.446 61.856 62.300 0.003 0.000 1.008 18 V CB 0.541 32.367 31.823 0.005 0.000 0.990 18 V HN 0.153 nan 8.190 nan 0.000 0.477 19 D N 5.714 126.116 120.400 0.004 0.000 2.313 19 D HA 0.434 5.074 4.640 -0.000 0.000 0.239 19 D C -0.077 176.226 176.300 0.005 0.000 1.142 19 D CA -0.082 53.919 54.000 0.003 0.000 0.847 19 D CB 1.840 42.642 40.800 0.003 0.000 1.082 19 D HN 0.335 nan 8.370 nan 0.000 0.480 20 L N 2.971 124.195 121.223 0.002 0.000 2.399 20 L HA 0.383 4.723 4.340 -0.000 0.000 0.265 20 L C -1.942 174.929 176.870 0.002 0.000 1.089 20 L CA -1.860 52.981 54.840 0.002 0.000 0.802 20 L CB 0.487 42.545 42.059 -0.002 0.000 1.180 20 L HN 0.073 nan 8.230 nan 0.000 0.454 21 P HA 0.005 nan 4.420 nan 0.000 0.268 21 P C 0.290 177.590 177.300 -0.001 0.000 1.205 21 P CA -0.099 63.002 63.100 0.002 0.000 0.771 21 P CB 0.637 32.339 31.700 0.003 0.000 0.858 22 E N 1.900 122.100 120.200 -0.001 0.000 2.118 22 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 22 E C 1.517 178.116 176.600 -0.002 0.000 0.992 22 E CA 1.643 58.042 56.400 -0.002 0.000 0.804 22 E CB -0.089 29.610 29.700 -0.001 0.000 0.741 22 E HN 0.528 nan 8.360 nan 0.000 0.458 23 S N 0.420 116.119 115.700 -0.002 0.000 2.419 23 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 23 S C 1.926 176.524 174.600 -0.005 0.000 1.019 23 S CA 1.077 59.275 58.200 -0.003 0.000 0.982 23 S CB -0.264 62.935 63.200 -0.002 0.000 0.789 23 S HN 0.296 nan 8.310 nan 0.000 0.490 24 L N 1.591 122.811 121.223 -0.005 0.000 2.102 24 L HA 0.357 4.697 4.340 -0.000 0.000 0.202 24 L C 2.168 179.032 176.870 -0.010 0.000 1.076 24 L CA 1.189 56.024 54.840 -0.008 0.000 0.761 24 L CB -0.754 41.300 42.059 -0.007 0.000 0.921 24 L HN 0.304 nan 8.230 nan 0.000 0.444 25 I N -0.443 120.122 120.570 -0.009 0.000 2.335 25 I HA -0.353 3.817 4.170 -0.000 0.000 0.251 25 I C 2.348 178.460 176.117 -0.008 0.000 1.129 25 I CA 1.205 62.500 61.300 -0.009 0.000 1.402 25 I CB -0.431 37.565 38.000 -0.007 0.000 1.069 25 I HN 0.433 nan 8.210 nan 0.000 0.424 26 Q N 0.351 120.147 119.800 -0.006 0.000 2.297 26 Q HA -0.118 4.221 4.340 -0.000 0.000 0.208 26 Q C 1.805 177.801 176.000 -0.007 0.000 0.981 26 Q CA 1.063 56.863 55.803 -0.004 0.000 0.876 26 Q CB 0.009 28.745 28.738 -0.003 0.000 0.921 26 Q HN 0.576 nan 8.270 nan 0.000 0.446 27 L N -0.402 120.813 121.223 -0.012 0.000 2.667 27 L HA 0.100 4.440 4.340 -0.000 0.000 0.232 27 L C 1.686 178.538 176.870 -0.029 0.000 1.138 27 L CA -0.212 54.616 54.840 -0.020 0.000 0.921 27 L CB 0.297 42.344 42.059 -0.020 0.000 1.180 27 L HN 0.064 nan 8.230 nan 0.000 0.487 28 S N 0.274 115.960 115.700 -0.022 0.000 2.372 28 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 28 S C 1.813 176.388 174.600 -0.041 0.000 1.044 28 S CA 1.525 59.709 58.200 -0.026 0.000 1.050 28 S CB -0.103 63.091 63.200 -0.010 0.000 0.901 28 S HN 0.468 nan 8.310 nan 0.000 0.447 29 E N 0.578 120.762 120.200 -0.028 0.000 2.072 29 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 29 E C 2.345 178.840 176.600 -0.175 0.000 0.985 29 E CA 0.807 57.180 56.400 -0.045 0.000 0.801 29 E CB -0.179 29.541 29.700 0.033 0.000 0.750 29 E HN 0.291 nan 8.360 nan 0.000 0.452 30 R N 0.995 121.429 120.500 -0.110 0.000 2.081 30 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 30 R C 2.268 178.483 176.300 -0.142 0.000 1.131 30 R CA 1.077 57.107 56.100 -0.118 0.000 0.960 30 R CB -0.403 29.860 30.300 -0.062 0.000 0.856 30 R HN 0.117 nan 8.270 nan 0.000 0.436 31 I N 0.065 120.568 120.570 -0.112 0.000 2.133 31 I HA -0.186 3.983 4.170 -0.000 0.000 0.238 31 I C 2.405 178.442 176.117 -0.134 0.000 1.074 31 I CA 1.298 62.540 61.300 -0.096 0.000 1.342 31 I CB -0.504 37.459 38.000 -0.062 0.000 1.053 31 I HN 0.298 nan 8.210 nan 0.000 0.404 32 A N 0.350 123.073 122.820 -0.162 0.000 1.917 32 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 32 A C 2.323 179.683 177.584 -0.374 0.000 1.182 32 A CA 2.285 54.218 52.037 -0.174 0.000 0.633 32 A CB -0.833 18.122 19.000 -0.075 0.000 0.819 32 A HN 0.558 nan 8.150 nan 0.000 0.448 33 E N -0.326 119.413 120.200 -0.768 0.000 2.058 33 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 33 E C 1.937 178.410 176.600 -0.212 0.000 0.997 33 E CA 1.580 57.453 56.400 -0.878 0.000 0.801 33 E CB -0.275 28.952 29.700 -0.788 0.000 0.746 33 E HN 0.667 nan 8.360 nan 0.000 0.450 34 N N -0.502 118.112 118.700 -0.143 0.000 2.244 34 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 34 N C 1.699 177.216 175.510 0.012 0.000 1.016 34 N CA 1.154 54.183 53.050 -0.036 0.000 0.866 34 N CB 0.143 38.608 38.487 -0.037 0.000 0.980 34 N HN 0.023 nan 8.380 nan 0.000 0.430 35 V N -0.343 119.573 119.914 0.003 0.000 2.427 35 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 35 V C 2.022 178.190 176.094 0.124 0.000 1.051 35 V CA 1.983 64.311 62.300 0.047 0.000 1.048 35 V CB -0.763 31.076 31.823 0.026 0.000 0.666 35 V HN 0.519 nan 8.190 nan 0.000 0.456 36 H N 0.345 119.444 119.070 0.048 0.000 2.357 36 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 36 H C 2.287 177.756 175.328 0.234 0.000 1.082 36 H CA 1.725 57.863 56.048 0.149 0.000 1.342 36 H CB 0.130 30.016 29.762 0.206 0.000 1.389 36 H HN 0.299 nan 8.280 nan 0.000 0.511 37 E N 0.236 120.544 120.200 0.180 0.000 2.118 37 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 37 E C 2.517 179.139 176.600 0.036 0.000 0.992 37 E CA 1.112 57.573 56.400 0.101 0.000 0.804 37 E CB -0.351 29.410 29.700 0.103 0.000 0.741 37 E HN 0.402 nan 8.360 nan 0.000 0.458 38 V N 0.200 120.146 119.914 0.053 0.000 2.307 38 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 38 V C 2.062 178.170 176.094 0.023 0.000 1.045 38 V CA 1.755 64.074 62.300 0.031 0.000 1.024 38 V CB -0.672 31.176 31.823 0.041 0.000 0.651 38 V HN 0.390 nan 8.190 nan 0.000 0.449 39 W N 1.233 122.451 121.300 -0.137 0.000 2.338 39 W HA -0.248 4.412 4.660 0.000 0.000 0.304 39 W C 2.328 178.707 176.519 -0.233 0.000 1.212 39 W CA 2.304 59.540 57.345 -0.182 0.000 1.264 39 W CB -0.255 29.086 29.460 -0.198 0.000 1.142 39 W HN 0.188 nan 8.180 nan 0.000 0.512 40 A N 0.403 123.110 122.820 -0.188 0.000 1.897 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 40 A C 2.079 179.466 177.584 -0.327 0.000 1.181 40 A CA 1.734 53.512 52.037 -0.431 0.000 0.620 40 A CB -0.975 17.933 19.000 -0.153 0.000 0.821 40 A HN 0.372 nan 8.150 nan 0.000 0.443 41 K N -0.052 120.244 120.400 -0.172 0.000 2.032 41 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 41 K C 2.157 178.668 176.600 -0.148 0.000 1.048 41 K CA 1.388 57.605 56.287 -0.115 0.000 0.927 41 K CB -0.378 32.087 32.500 -0.058 0.000 0.712 41 K HN 0.330 nan 8.250 nan 0.000 0.441 42 A N 1.255 123.965 122.820 -0.184 0.000 1.908 42 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 42 A C 2.176 179.623 177.584 -0.228 0.000 1.181 42 A CA 1.908 53.837 52.037 -0.180 0.000 0.627 42 A CB -0.527 18.366 19.000 -0.178 0.000 0.818 42 A HN 0.385 nan 8.150 nan 0.000 0.445 43 R N -0.569 119.671 120.500 -0.434 0.000 2.075 43 R HA 0.136 4.476 4.340 -0.000 0.000 0.226 43 R C 1.938 178.163 176.300 -0.124 0.000 1.114 43 R CA 1.141 56.956 56.100 -0.475 0.000 0.972 43 R CB -0.364 29.245 30.300 -1.151 0.000 0.869 43 R HN 0.560 nan 8.270 nan 0.000 0.437 44 I N 0.846 121.325 120.570 -0.151 0.000 2.286 44 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 44 I C 0.932 177.058 176.117 0.015 0.000 1.115 44 I CA 1.359 62.651 61.300 -0.013 0.000 1.392 44 I CB -0.223 37.759 38.000 -0.031 0.000 1.065 44 I HN 0.172 nan 8.210 nan 0.000 0.418 45 D N 0.566 120.954 120.400 -0.019 0.000 2.347 45 D HA -0.088 4.552 4.640 -0.000 0.000 0.215 45 D C 1.110 177.421 176.300 0.017 0.000 0.976 45 D CA 0.730 54.726 54.000 -0.006 0.000 0.884 45 D CB -0.075 40.711 40.800 -0.023 0.000 0.915 45 D HN 0.364 nan 8.370 nan 0.000 0.526 46 E N -0.332 119.903 120.200 0.058 0.000 2.349 46 E HA 0.292 4.641 4.350 -0.000 0.000 0.201 46 E C 1.046 177.707 176.600 0.102 0.000 1.087 46 E CA -0.101 56.364 56.400 0.108 0.000 1.128 46 E CB 0.250 30.069 29.700 0.199 0.000 1.188 46 E HN 0.219 nan 8.360 nan 0.000 0.445 47 G N 0.858 109.686 108.800 0.047 0.000 2.245 47 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 47 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 47 G C -0.032 174.852 174.900 -0.027 0.000 0.985 47 G CA 0.037 45.123 45.100 -0.022 0.000 0.625 47 G HN 0.327 nan 8.290 nan 0.000 0.536 48 W N 1.629 122.895 121.300 -0.057 0.000 2.148 48 W HA 0.476 5.136 4.660 -0.000 0.000 0.347 48 W C 1.149 177.655 176.519 -0.021 0.000 1.288 48 W CA 1.121 58.438 57.345 -0.047 0.000 1.252 48 W CB 0.656 30.049 29.460 -0.112 0.000 1.156 48 W HN 0.560 nan 8.180 nan 0.000 0.580 49 T N -0.785 113.937 114.554 0.280 0.000 2.816 49 T HA 0.319 4.669 4.350 -0.000 0.000 0.299 49 T C -1.094 173.778 174.700 0.287 0.000 1.230 49 T CA -1.049 61.187 62.100 0.226 0.000 1.007 49 T CB 1.007 69.961 68.868 0.143 0.000 1.289 49 T HN 0.341 nan 8.240 nan 0.000 0.508 50 Y N 0.575 120.971 120.300 0.161 0.000 2.511 50 Y HA 0.477 5.027 4.550 -0.001 0.000 0.347 50 Y C 0.382 176.370 175.900 0.147 0.000 1.257 50 Y CA 1.046 59.249 58.100 0.173 0.000 1.469 50 Y CB 0.203 38.741 38.460 0.131 0.000 1.353 50 Y HN 1.140 nan 8.280 nan 0.000 0.617 51 G N 4.142 112.376 108.800 -0.944 0.000 2.728 51 G HA2 0.127 4.086 3.960 -0.000 0.000 0.294 51 G HA3 0.127 4.086 3.960 -0.000 0.000 0.294 51 G C -0.276 174.057 174.900 -0.945 0.000 1.398 51 G CA -0.272 44.406 45.100 -0.703 0.000 1.183 51 G HN 0.810 nan 8.290 nan 0.000 0.578 52 E N 0.743 120.636 120.200 -0.511 0.000 2.284 52 E HA -0.152 4.197 4.350 -0.000 0.000 0.200 52 E C 0.706 177.211 176.600 -0.159 0.000 1.008 52 E CA 1.158 57.456 56.400 -0.170 0.000 0.829 52 E CB 0.104 29.820 29.700 0.028 0.000 0.744 52 E HN 0.386 nan 8.360 nan 0.000 0.491 53 K N -0.650 119.643 120.400 -0.178 0.000 2.443 53 K HA 0.296 4.615 4.320 -0.000 0.000 0.251 53 K C -1.131 175.394 176.600 -0.126 0.000 0.972 53 K CA -0.939 55.275 56.287 -0.123 0.000 0.833 53 K CB 1.602 34.061 32.500 -0.069 0.000 1.317 53 K HN -0.117 nan 8.250 nan 0.000 0.441 54 R N 2.054 122.485 120.500 -0.115 0.000 2.210 54 R HA 0.155 4.495 4.340 -0.000 0.000 0.338 54 R C -1.244 175.067 176.300 0.018 0.000 1.062 54 R CA -0.182 55.865 56.100 -0.089 0.000 0.902 54 R CB 0.405 30.591 30.300 -0.189 0.000 1.050 54 R HN 0.437 nan 8.270 nan 0.000 0.461 55 D N 2.909 123.361 120.400 0.088 0.000 2.492 55 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 55 D C -0.224 176.140 176.300 0.106 0.000 1.101 55 D CA -0.608 53.444 54.000 0.086 0.000 0.840 55 D CB 1.794 42.635 40.800 0.069 0.000 1.209 55 D HN 0.501 nan 8.370 nan 0.000 0.524 56 D N 2.610 123.069 120.400 0.098 0.000 2.097 56 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 56 D C 1.696 177.937 176.300 -0.098 0.000 0.984 56 D CA 0.933 55.001 54.000 0.113 0.000 0.826 56 D CB 0.294 41.166 40.800 0.119 0.000 0.973 56 D HN 0.526 nan 8.370 nan 0.000 0.460 57 I N -0.919 119.572 120.570 -0.131 0.000 3.228 57 I HA -0.072 4.097 4.170 -0.000 0.000 0.279 57 I C 1.227 177.150 176.117 -0.323 0.000 1.221 57 I CA 0.385 61.548 61.300 -0.228 0.000 1.458 57 I CB -0.044 37.833 38.000 -0.204 0.000 1.105 57 I HN 0.037 nan 8.210 nan 0.000 0.445 58 H N 1.305 120.248 119.070 -0.213 0.000 2.539 58 H HA 0.136 4.692 4.556 -0.000 0.000 0.267 58 H C -0.068 175.050 175.328 -0.350 0.000 0.982 58 H CA 0.014 55.932 56.048 -0.217 0.000 1.146 58 H CB 0.318 30.004 29.762 -0.128 0.000 1.382 58 H HN -0.029 nan 8.280 nan 0.000 0.577 59 K N 1.345 121.427 120.400 -0.530 0.000 3.585 59 K HA -0.143 4.176 4.320 -0.000 0.000 0.275 59 K C -1.038 175.358 176.600 -0.339 0.000 1.026 59 K CA 0.335 55.895 56.287 -1.212 0.000 0.800 59 K CB -0.730 31.008 32.500 -1.271 0.000 1.401 59 K HN 0.252 nan 8.250 nan 0.000 0.453 60 K N 1.390 121.833 120.400 0.072 0.000 2.378 60 K HA 0.448 4.768 4.320 -0.000 0.000 0.252 60 K C -0.760 176.134 176.600 0.490 0.000 0.931 60 K CA -0.744 55.705 56.287 0.270 0.000 0.794 60 K CB 2.000 34.537 32.500 0.061 0.000 1.181 60 K HN 0.287 nan 8.250 nan 0.000 0.425 61 H N 3.493 122.707 119.070 0.240 0.000 3.099 61 H HA 0.169 4.725 4.556 -0.001 0.000 0.342 61 H C -2.371 172.967 175.328 0.016 0.000 1.054 61 H CA -1.362 54.779 56.048 0.155 0.000 1.328 61 H CB 2.449 32.321 29.762 0.183 0.000 1.876 61 H HN 0.207 nan 8.280 nan 0.000 0.495 62 P HA 0.033 nan 4.420 nan 0.000 0.242 62 P C 0.722 178.261 177.300 0.399 0.000 1.197 62 P CA 0.384 63.492 63.100 0.014 0.000 0.765 62 P CB 0.008 31.667 31.700 -0.068 0.000 0.936 63 C N -0.634 119.034 119.300 0.613 0.000 2.855 63 C HA 0.271 4.731 4.460 -0.000 0.000 0.279 63 C C 1.501 176.822 174.990 0.552 0.000 1.270 63 C CA -0.229 59.063 59.018 0.457 0.000 1.702 63 C CB -1.472 26.414 27.740 0.244 0.000 1.949 63 C HN 0.151 nan 8.230 nan 0.000 0.618 64 L N 2.356 123.933 121.223 0.590 0.000 2.672 64 L HA 0.214 4.554 4.340 -0.000 0.000 0.238 64 L C 0.208 177.318 176.870 0.400 0.000 1.392 64 L CA 0.136 55.263 54.840 0.479 0.000 1.238 64 L CB -0.678 41.595 42.059 0.357 0.000 1.548 64 L HN 0.260 nan 8.230 nan 0.000 0.423 65 V N -2.141 118.002 119.914 0.382 0.000 3.141 65 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 65 V C -2.599 173.671 176.094 0.293 0.000 1.157 65 V CA -2.780 59.654 62.300 0.224 0.000 1.041 65 V CB 1.524 33.413 31.823 0.110 0.000 1.071 65 V HN 0.039 nan 8.190 nan 0.000 0.441 66 P HA 0.009 nan 4.420 nan 0.000 0.264 66 P C 0.084 177.436 177.300 0.088 0.000 1.179 66 P CA 0.502 63.710 63.100 0.180 0.000 0.763 66 P CB 0.044 31.800 31.700 0.093 0.000 0.806 67 Y N 3.135 123.393 120.300 -0.070 0.000 2.241 67 Y HA -0.312 4.238 4.550 -0.001 0.000 0.286 67 Y C 1.651 177.441 175.900 -0.184 0.000 1.166 67 Y CA 1.965 59.855 58.100 -0.350 0.000 1.203 67 Y CB -0.344 37.984 38.460 -0.219 0.000 0.977 67 Y HN 0.368 nan 8.280 nan 0.000 0.529 68 D N -0.023 120.343 120.400 -0.056 0.000 2.219 68 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 68 D C 1.185 177.398 176.300 -0.145 0.000 0.970 68 D CA 1.291 55.233 54.000 -0.096 0.000 0.851 68 D CB -0.140 40.668 40.800 0.014 0.000 0.943 68 D HN 0.622 nan 8.370 nan 0.000 0.488 69 E N 0.199 120.331 120.200 -0.113 0.000 2.445 69 E HA 0.017 4.367 4.350 -0.000 0.000 0.189 69 E C 0.023 176.554 176.600 -0.115 0.000 1.069 69 E CA -0.333 56.015 56.400 -0.086 0.000 0.871 69 E CB 0.391 30.065 29.700 -0.043 0.000 0.991 69 E HN 0.036 nan 8.360 nan 0.000 0.481 70 L N 1.835 122.920 121.223 -0.230 0.000 2.397 70 L HA 0.206 4.546 4.340 -0.000 0.000 0.271 70 L C -2.157 174.596 176.870 -0.196 0.000 1.148 70 L CA -2.464 52.224 54.840 -0.253 0.000 0.825 70 L CB 0.127 41.887 42.059 -0.499 0.000 1.117 70 L HN -0.146 nan 8.230 nan 0.000 0.456 71 P HA 0.010 nan 4.420 nan 0.000 0.264 71 P C 0.425 177.658 177.300 -0.113 0.000 1.193 71 P CA -0.040 63.005 63.100 -0.092 0.000 0.763 71 P CB 0.552 32.215 31.700 -0.061 0.000 0.810 72 E N 3.568 123.714 120.200 -0.089 0.000 2.147 72 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 72 E C 1.616 178.184 176.600 -0.054 0.000 1.005 72 E CA 1.921 58.274 56.400 -0.079 0.000 0.810 72 E CB -0.426 29.245 29.700 -0.048 0.000 0.736 72 E HN 0.631 nan 8.360 nan 0.000 0.460 73 E N -0.248 119.928 120.200 -0.039 0.000 2.085 73 E HA -0.253 4.096 4.350 -0.000 0.000 0.194 73 E C 1.650 178.250 176.600 -0.001 0.000 0.994 73 E CA 1.399 57.791 56.400 -0.013 0.000 0.801 73 E CB -0.047 29.643 29.700 -0.016 0.000 0.743 73 E HN 0.247 nan 8.360 nan 0.000 0.453 74 E N 0.853 121.022 120.200 -0.051 0.000 2.106 74 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 74 E C 2.010 178.599 176.600 -0.018 0.000 0.984 74 E CA 0.950 57.312 56.400 -0.063 0.000 0.806 74 E CB -0.115 29.506 29.700 -0.132 0.000 0.750 74 E HN 0.347 nan 8.360 nan 0.000 0.458 75 K N 0.753 121.095 120.400 -0.097 0.000 2.057 75 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 75 K C 2.216 178.863 176.600 0.079 0.000 1.049 75 K CA 1.055 57.309 56.287 -0.056 0.000 0.931 75 K CB -0.089 32.307 32.500 -0.172 0.000 0.714 75 K HN 0.129 nan 8.250 nan 0.000 0.440 76 E N 0.238 120.469 120.200 0.051 0.000 2.058 76 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 76 E C 1.933 178.581 176.600 0.080 0.000 0.997 76 E CA 1.277 57.712 56.400 0.057 0.000 0.801 76 E CB -0.144 29.581 29.700 0.042 0.000 0.746 76 E HN 0.310 nan 8.360 nan 0.000 0.450 77 Y N 1.743 122.034 120.300 -0.016 0.000 2.097 77 Y HA -0.298 4.252 4.550 -0.001 0.000 0.282 77 Y C 1.949 177.845 175.900 -0.008 0.000 1.152 77 Y CA 2.155 60.244 58.100 -0.018 0.000 1.136 77 Y CB -0.145 38.295 38.460 -0.034 0.000 0.975 77 Y HN 0.077 nan 8.280 nan 0.000 0.498 78 D N -0.194 120.363 120.400 0.262 0.000 2.133 78 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 78 D C 2.235 178.568 176.300 0.055 0.000 0.997 78 D CA 1.618 55.723 54.000 0.175 0.000 0.840 78 D CB -0.278 40.675 40.800 0.254 0.000 0.947 78 D HN 0.450 nan 8.370 nan 0.000 0.452 79 R N 0.207 120.740 120.500 0.055 0.000 2.073 79 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 79 R C 1.928 178.204 176.300 -0.040 0.000 1.120 79 R CA 0.762 56.870 56.100 0.013 0.000 0.967 79 R CB -0.190 30.130 30.300 0.034 0.000 0.862 79 R HN 0.151 nan 8.270 nan 0.000 0.436 80 N N 0.112 118.767 118.700 -0.075 0.000 2.166 80 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 80 N C 1.658 177.076 175.510 -0.154 0.000 1.019 80 N CA 1.647 54.627 53.050 -0.117 0.000 0.856 80 N CB -0.492 37.907 38.487 -0.146 0.000 0.993 80 N HN 0.172 nan 8.380 nan 0.000 0.426 81 T N 1.029 115.454 114.554 -0.215 0.000 2.777 81 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 81 T C 1.173 175.815 174.700 -0.098 0.000 1.040 81 T CA 0.978 62.962 62.100 -0.192 0.000 1.141 81 T CB -0.279 68.458 68.868 -0.218 0.000 0.868 81 T HN 0.354 nan 8.240 nan 0.000 0.444 85 T N 2.182 116.709 114.554 -0.046 0.000 2.652 85 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 85 T C 1.837 176.513 174.700 -0.041 0.000 1.039 85 T CA 1.275 63.350 62.100 -0.041 0.000 1.153 85 T CB -0.195 68.648 68.868 -0.042 0.000 0.863 85 T HN 0.184 nan 8.240 nan 0.000 0.428 86 I N 0.207 120.754 120.570 -0.039 0.000 2.315 86 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 86 I C 1.442 177.547 176.117 -0.020 0.000 1.117 86 I CA 0.892 62.171 61.300 -0.035 0.000 1.404 86 I CB -0.270 37.712 38.000 -0.030 0.000 1.071 86 I HN 0.162 nan 8.210 nan 0.000 0.419 90 K N 1.175 121.626 120.400 0.085 0.000 2.103 90 K HA -0.225 4.094 4.320 -0.000 0.000 0.207 90 K C 1.914 178.575 176.600 0.101 0.000 1.048 90 K CA 2.399 58.750 56.287 0.107 0.000 0.930 90 K CB -0.040 32.494 32.500 0.058 0.000 0.716 90 K HN 0.356 nan 8.250 nan 0.000 0.444 91 K N 0.565 121.010 120.400 0.074 0.000 2.148 91 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 91 K C 1.458 178.106 176.600 0.081 0.000 1.050 91 K CA 0.980 57.303 56.287 0.059 0.000 0.942 91 K CB 0.041 32.563 32.500 0.038 0.000 0.724 91 K HN 0.172 nan 8.250 nan 0.000 0.446 92 L N -0.147 121.158 121.223 0.136 0.000 2.650 92 L HA 0.139 4.479 4.340 -0.000 0.000 0.235 92 L C 0.706 177.682 176.870 0.175 0.000 1.149 92 L CA 0.436 55.383 54.840 0.178 0.000 0.887 92 L CB -0.099 42.107 42.059 0.245 0.000 1.021 92 L HN 0.565 nan 8.230 nan 0.000 0.441 93 G N -0.568 108.300 108.800 0.114 0.000 2.140 93 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.211 93 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.211 93 G C -0.227 174.521 174.900 -0.253 0.000 1.013 93 G CA -0.653 44.406 45.100 -0.070 0.000 0.705 93 G HN 0.138 nan 8.290 nan 0.000 0.508 94 F N 0.781 120.730 119.950 -0.003 0.000 2.443 94 F HA 0.621 5.148 4.527 -0.001 0.000 0.335 94 F C 1.133 176.931 175.800 -0.003 0.000 1.104 94 F CA -1.044 56.955 58.000 -0.003 0.000 1.013 94 F CB 1.159 40.157 39.000 -0.003 0.000 1.136 94 F HN -0.075 nan 8.300 nan 0.000 0.470 95 R N 3.395 123.971 120.500 0.126 0.000 2.491 95 R HA 0.492 4.832 4.340 -0.000 0.000 0.283 95 R C -0.818 175.543 176.300 0.101 0.000 1.072 95 R CA -0.093 56.057 56.100 0.083 0.000 1.048 95 R CB 0.656 30.982 30.300 0.043 0.000 0.983 95 R HN 0.611 nan 8.270 nan 0.000 0.450 96 I N 2.287 122.897 120.570 0.066 0.000 2.447 96 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 96 I C -0.368 175.766 176.117 0.029 0.000 1.023 96 I CA -0.362 60.966 61.300 0.046 0.000 1.083 96 I CB 1.987 40.009 38.000 0.036 0.000 1.245 96 I HN 0.457 nan 8.210 nan 0.000 0.434 97 E N 4.761 124.975 120.200 0.023 0.000 2.331 97 E HA 0.328 4.678 4.350 -0.000 0.000 0.275 97 E C -1.214 175.393 176.600 0.011 0.000 0.895 97 E CA -1.057 55.352 56.400 0.016 0.000 0.753 97 E CB 3.236 32.946 29.700 0.016 0.000 1.216 97 E HN 0.390 nan 8.360 nan 0.000 0.434 98 K N 1.683 122.087 120.400 0.007 0.000 2.326 98 K HA 0.086 4.406 4.320 -0.000 0.000 0.275 98 K C -0.498 176.105 176.600 0.006 0.000 1.018 98 K CA 0.150 56.440 56.287 0.005 0.000 0.962 98 K CB 0.642 33.144 32.500 0.003 0.000 0.953 98 K HN 0.412 nan 8.250 nan 0.000 0.475 99 E N 2.259 122.462 120.200 0.005 0.000 2.289 99 E HA 0.006 4.355 4.350 -0.000 0.000 0.278 99 E C -0.688 175.914 176.600 0.004 0.000 1.032 99 E CA -0.359 56.044 56.400 0.005 0.000 0.854 99 E CB 0.918 30.621 29.700 0.005 0.000 1.046 99 E HN 0.432 nan 8.360 nan 0.000 0.409 100 D N 0.000 120.402 120.400 0.004 0.000 6.856 100 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 100 D CA 0.000 54.002 54.000 0.003 0.000 0.868 100 D CB 0.000 40.802 40.800 0.003 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683