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 1ydp_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.203 176.117 0.144 0.000 1.063 1 I CA 0.000 61.308 61.300 0.013 0.000 1.566 1 I CB 0.000 37.910 38.000 -0.149 0.000 1.214 2 Q N 5.279 125.169 119.800 0.150 0.000 2.263 2 Q HA 0.503 4.842 4.340 -0.001 0.000 0.266 2 Q C -0.986 175.133 176.000 0.199 0.000 1.002 2 Q CA -0.652 55.290 55.803 0.231 0.000 0.790 2 Q CB 3.482 32.320 28.738 0.167 0.000 1.272 2 Q HN 0.509 nan 8.270 nan 0.000 0.435 3 R N 1.257 121.914 120.500 0.261 0.000 2.451 3 R HA 0.415 4.754 4.340 -0.001 0.000 0.307 3 R C -0.236 176.130 176.300 0.110 0.000 0.965 3 R CA -0.613 55.591 56.100 0.174 0.000 0.865 3 R CB 2.220 32.627 30.300 0.178 0.000 1.174 3 R HN 0.418 nan 8.270 nan 0.000 0.455 4 T N 4.387 118.972 114.554 0.050 0.000 2.907 4 T HA 0.234 4.584 4.350 -0.001 0.000 0.298 4 T C -2.060 172.600 174.700 -0.068 0.000 1.017 4 T CA -1.408 60.660 62.100 -0.052 0.000 1.118 4 T CB 0.676 69.551 68.868 0.012 0.000 0.948 4 T HN 0.314 nan 8.240 nan 0.000 0.531 5 P HA 0.200 nan 4.420 nan 0.000 0.271 5 P C -0.835 176.455 177.300 -0.017 0.000 1.216 5 P CA -0.209 62.848 63.100 -0.072 0.000 0.771 5 P CB 0.563 32.082 31.700 -0.303 0.000 0.864 6 K N 2.995 123.416 120.400 0.035 0.000 2.143 6 K HA 0.542 4.862 4.320 -0.001 0.000 0.272 6 K C 0.017 176.630 176.600 0.020 0.000 1.001 6 K CA -0.568 55.737 56.287 0.030 0.000 0.915 6 K CB 0.777 33.302 32.500 0.042 0.000 1.047 6 K HN 0.453 nan 8.250 nan 0.000 0.458 7 I N 2.162 122.756 120.570 0.041 0.000 2.582 7 I HA 0.247 4.417 4.170 -0.001 0.000 0.292 7 I C -0.635 175.562 176.117 0.132 0.000 1.066 7 I CA -0.775 60.566 61.300 0.068 0.000 1.053 7 I CB 2.066 40.088 38.000 0.037 0.000 1.241 7 I HN 0.409 nan 8.210 nan 0.000 0.421 8 Q N 4.585 124.519 119.800 0.223 0.000 2.347 8 Q HA 0.563 4.903 4.340 -0.001 0.000 0.271 8 Q C -1.416 174.849 176.000 0.442 0.000 1.064 8 Q CA -0.846 55.133 55.803 0.294 0.000 0.800 8 Q CB 3.716 32.606 28.738 0.253 0.000 1.304 8 Q HN 0.404 nan 8.270 nan 0.000 0.438 9 V N 4.008 124.189 119.914 0.445 0.000 2.266 9 V HA 0.386 4.506 4.120 -0.001 0.000 0.271 9 V C -1.259 175.117 176.094 0.470 0.000 1.032 9 V CA -0.518 62.009 62.300 0.377 0.000 0.806 9 V CB -0.552 31.455 31.823 0.307 0.000 1.052 9 V HN 0.632 nan 8.190 nan 0.000 0.449 10 Y N 1.704 122.084 120.300 0.133 0.000 2.677 10 Y HA 0.870 5.420 4.550 -0.001 0.000 0.334 10 Y C -0.024 175.830 175.900 -0.075 0.000 1.154 10 Y CA -1.756 56.461 58.100 0.195 0.000 1.070 10 Y CB 1.140 39.710 38.460 0.184 0.000 1.294 10 Y HN 0.363 nan 8.280 nan 0.000 0.475 11 S N 0.117 115.871 115.700 0.090 0.000 2.608 11 S HA 0.459 4.928 4.470 -0.001 0.000 0.291 11 S C 0.694 175.323 174.600 0.048 0.000 1.146 11 S CA -0.636 57.532 58.200 -0.053 0.000 1.043 11 S CB 2.210 65.530 63.200 0.200 0.000 1.037 11 S HN 0.941 nan 8.310 nan 0.000 0.520 12 R N 0.565 121.052 120.500 -0.022 0.000 2.081 12 R HA -0.007 4.333 4.340 -0.001 0.000 0.235 12 R C 0.235 176.361 176.300 -0.291 0.000 1.131 12 R CA 1.417 57.409 56.100 -0.181 0.000 0.960 12 R CB -0.087 30.063 30.300 -0.250 0.000 0.856 12 R HN 0.782 nan 8.270 nan 0.000 0.436 13 H N -1.154 118.033 119.070 0.195 0.000 2.797 13 H HA 0.343 4.900 4.556 0.000 0.000 0.372 13 H C -2.387 173.055 175.328 0.189 0.000 1.168 13 H CA -2.836 53.311 56.048 0.165 0.000 1.163 13 H CB 1.197 31.042 29.762 0.138 0.000 1.778 13 H HN -0.070 nan 8.280 nan 0.000 0.551 14 P HA -0.048 nan 4.420 nan 0.000 0.261 14 P C -0.526 176.927 177.300 0.255 0.000 1.165 14 P CA 0.229 63.474 63.100 0.241 0.000 0.759 14 P CB 0.263 32.064 31.700 0.169 0.000 0.772 15 A N 3.878 126.890 122.820 0.320 0.000 2.545 15 A HA 0.163 4.482 4.320 -0.001 0.000 0.253 15 A C 0.560 178.261 177.584 0.196 0.000 1.074 15 A CA 0.217 52.470 52.037 0.360 0.000 0.760 15 A CB -0.490 18.801 19.000 0.485 0.000 1.005 15 A HN 0.620 nan 8.150 nan 0.000 0.506 16 E N 3.315 123.581 120.200 0.110 0.000 2.272 16 E HA 0.295 4.645 4.350 -0.001 0.000 0.269 16 E C -1.103 175.522 176.600 0.043 0.000 0.877 16 E CA -1.127 55.316 56.400 0.071 0.000 0.755 16 E CB 0.976 30.700 29.700 0.039 0.000 1.192 16 E HN 0.524 nan 8.360 nan 0.000 0.422 17 N N 1.630 120.361 118.700 0.052 0.000 2.411 17 N HA 0.111 4.851 4.740 -0.001 0.000 0.261 17 N C 0.933 176.443 175.510 0.000 0.000 1.248 17 N CA 1.836 54.907 53.050 0.035 0.000 0.885 17 N CB 1.139 39.651 38.487 0.042 0.000 1.062 17 N HN 0.978 nan 8.380 nan 0.000 0.471 18 G N 1.521 110.307 108.800 -0.023 0.000 2.308 18 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.221 18 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.221 18 G C 0.245 175.104 174.900 -0.069 0.000 1.032 18 G CA -0.013 45.065 45.100 -0.036 0.000 0.623 18 G HN 0.516 nan 8.290 nan 0.000 0.506 19 K N 1.977 122.327 120.400 -0.084 0.000 2.172 19 K HA 0.666 4.986 4.320 -0.001 0.000 0.276 19 K C 0.163 176.638 176.600 -0.208 0.000 1.013 19 K CA 0.070 56.292 56.287 -0.109 0.000 0.913 19 K CB 1.248 33.707 32.500 -0.069 0.000 1.055 19 K HN 0.249 nan 8.250 nan 0.000 0.461 20 S N 2.448 118.023 115.700 -0.209 0.000 2.523 20 S HA 0.254 4.724 4.470 -0.001 0.000 0.275 20 S C -0.084 174.341 174.600 -0.292 0.000 1.281 20 S CA -0.657 57.362 58.200 -0.301 0.000 1.050 20 S CB 0.693 63.759 63.200 -0.224 0.000 0.937 20 S HN 0.666 nan 8.310 nan 0.000 0.492 21 N N 0.293 118.751 118.700 -0.403 0.000 3.379 21 N HA 0.642 5.381 4.740 -0.001 0.000 0.350 21 N C -1.887 173.556 175.510 -0.111 0.000 1.553 21 N CA -0.797 52.157 53.050 -0.160 0.000 0.712 21 N CB 0.637 39.118 38.487 -0.010 0.000 1.880 21 N HN 0.442 nan 8.380 nan 0.000 0.648 22 F N 0.971 121.127 119.950 0.343 0.000 2.477 22 F HA 0.453 4.980 4.527 -0.000 0.000 0.335 22 F C -0.749 174.863 175.800 -0.313 0.000 1.130 22 F CA -0.686 57.372 58.000 0.095 0.000 0.948 22 F CB 1.487 40.478 39.000 -0.015 0.000 1.154 22 F HN 0.235 nan 8.300 nan 0.000 0.439 23 L N 5.799 126.597 121.223 -0.710 0.000 2.261 23 L HA 0.475 4.815 4.340 -0.001 0.000 0.289 23 L C -0.706 175.829 176.870 -0.558 0.000 1.059 23 L CA -0.036 54.092 54.840 -1.187 0.000 0.816 23 L CB -0.167 40.855 42.059 -1.728 0.000 1.191 23 L HN 0.436 nan 8.230 nan 0.000 0.431 24 N N 3.785 122.129 118.700 -0.593 0.000 2.430 24 N HA 0.435 5.175 4.740 -0.001 0.000 0.298 24 N C -1.308 174.003 175.510 -0.333 0.000 1.130 24 N CA -0.380 52.383 53.050 -0.478 0.000 0.894 24 N CB 1.885 39.837 38.487 -0.891 0.000 1.209 24 N HN 0.623 nan 8.380 nan 0.000 0.503 25 c N 3.091 121.676 118.600 -0.025 0.000 2.654 25 c HA 0.317 4.887 4.570 -0.001 0.000 0.315 25 c C -1.014 173.265 174.090 0.314 0.000 1.054 25 c CA -0.804 55.605 56.329 0.132 0.000 1.419 25 c CB -1.524 41.029 42.510 0.072 0.000 1.889 25 c HN 0.663 nan 8.230 nan 0.000 0.447 26 Y N 5.470 125.945 120.300 0.292 0.000 2.486 26 Y HA 0.567 5.117 4.550 -0.001 0.000 0.348 26 Y C -0.253 175.799 175.900 0.253 0.000 1.000 26 Y CA -0.010 58.280 58.100 0.317 0.000 1.253 26 Y CB 0.824 39.513 38.460 0.382 0.000 1.140 26 Y HN 0.511 nan 8.280 nan 0.000 0.526 27 V N 6.859 126.755 119.914 -0.031 0.000 2.384 27 V HA 0.623 4.742 4.120 -0.001 0.000 0.287 27 V C -0.376 175.712 176.094 -0.009 0.000 1.020 27 V CA -0.284 61.986 62.300 -0.050 0.000 0.850 27 V CB 0.864 32.655 31.823 -0.054 0.000 0.987 27 V HN 0.853 nan 8.190 nan 0.000 0.436 28 S N 2.234 117.940 115.700 0.010 0.000 2.705 28 S HA 0.811 5.281 4.470 -0.001 0.000 0.280 28 S C 0.640 175.371 174.600 0.219 0.000 1.174 28 S CA -0.083 58.175 58.200 0.096 0.000 0.823 28 S CB 1.542 64.570 63.200 -0.285 0.000 1.162 28 S HN 2.162 nan 8.310 nan 0.000 0.487 29 G N 0.338 109.206 108.800 0.114 0.000 2.203 29 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.263 29 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.263 29 G C -0.211 174.782 174.900 0.155 0.000 1.012 29 G CA 0.861 46.020 45.100 0.098 0.000 0.749 29 G HN 1.588 nan 8.290 nan 0.000 0.512 30 F N -0.941 119.070 119.950 0.101 0.000 2.483 30 F HA 0.904 5.431 4.527 -0.001 0.000 0.329 30 F C 0.004 175.994 175.800 0.318 0.000 1.064 30 F CA -1.853 56.178 58.000 0.051 0.000 0.986 30 F CB 1.565 40.434 39.000 -0.217 0.000 1.218 30 F HN 0.289 nan 8.300 nan 0.000 0.484 31 H N 1.495 120.790 119.070 0.374 0.000 3.140 31 H HA 0.300 4.856 4.556 -0.001 0.000 0.336 31 H C -3.300 172.276 175.328 0.414 0.000 1.142 31 H CA -1.573 54.706 56.048 0.384 0.000 1.308 31 H CB 2.839 32.756 29.762 0.258 0.000 1.970 31 H HN 0.543 nan 8.280 nan 0.000 0.521 32 P HA -0.016 nan 4.420 nan 0.000 0.274 32 P C 0.735 177.946 177.300 -0.148 0.000 1.264 32 P CA 0.117 62.840 63.100 -0.629 0.000 0.795 32 P CB 0.748 32.173 31.700 -0.458 0.000 1.064 33 S N -2.219 113.166 115.700 -0.525 0.000 2.481 33 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 33 S C 0.509 175.060 174.600 -0.080 0.000 0.996 33 S CA 0.223 58.051 58.200 -0.620 0.000 0.942 33 S CB -0.810 61.546 63.200 -1.406 0.000 0.768 33 S HN 0.374 nan 8.310 nan 0.000 0.520 34 D N 1.638 121.967 120.400 -0.119 0.000 2.425 34 D HA 0.398 5.038 4.640 -0.001 0.000 0.247 34 D C -0.322 175.942 176.300 -0.060 0.000 1.147 34 D CA 0.474 54.415 54.000 -0.099 0.000 0.879 34 D CB 1.053 41.761 40.800 -0.153 0.000 1.179 34 D HN 0.385 nan 8.370 nan 0.000 0.456 35 I N 0.397 120.921 120.570 -0.077 0.000 2.828 35 I HA 0.107 4.277 4.170 -0.001 0.000 0.295 35 I C -1.495 174.538 176.117 -0.140 0.000 1.459 35 I CA -0.625 60.590 61.300 -0.143 0.000 1.015 35 I CB 2.173 39.944 38.000 -0.381 0.000 1.345 35 I HN 0.166 nan 8.210 nan 0.000 0.449 36 E N 5.779 125.882 120.200 -0.161 0.000 2.176 36 E HA 0.612 4.962 4.350 -0.001 0.000 0.267 36 E C -1.520 174.928 176.600 -0.254 0.000 0.893 36 E CA -0.739 55.570 56.400 -0.151 0.000 0.761 36 E CB 2.761 32.399 29.700 -0.103 0.000 1.133 36 E HN 0.264 nan 8.360 nan 0.000 0.409 37 V N 3.493 123.184 119.914 -0.370 0.000 2.623 37 V HA 0.328 4.447 4.120 -0.001 0.000 0.304 37 V C -0.826 175.029 176.094 -0.399 0.000 1.054 37 V CA -0.887 61.064 62.300 -0.581 0.000 0.882 37 V CB 1.993 33.021 31.823 -1.325 0.000 1.002 37 V HN 0.670 nan 8.190 nan 0.000 0.424 38 D N 3.984 124.251 120.400 -0.221 0.000 2.575 38 D HA 0.588 5.227 4.640 -0.001 0.000 0.236 38 D C -0.839 175.427 176.300 -0.057 0.000 1.075 38 D CA -0.353 53.596 54.000 -0.085 0.000 0.860 38 D CB 3.084 43.858 40.800 -0.043 0.000 1.475 38 D HN 0.305 nan 8.370 nan 0.000 0.474 39 L N 1.957 123.176 121.223 -0.006 0.000 2.282 39 L HA 0.450 4.789 4.340 -0.001 0.000 0.288 39 L C -0.272 176.625 176.870 0.046 0.000 1.033 39 L CA -0.639 54.204 54.840 0.006 0.000 0.807 39 L CB 1.064 43.113 42.059 -0.018 0.000 1.209 39 L HN 0.123 nan 8.230 nan 0.000 0.423 40 L N 4.090 125.359 121.223 0.077 0.000 2.325 40 L HA 0.516 4.855 4.340 -0.001 0.000 0.278 40 L C -0.090 176.884 176.870 0.173 0.000 1.023 40 L CA -0.600 54.297 54.840 0.096 0.000 0.811 40 L CB 1.794 43.889 42.059 0.061 0.000 1.249 40 L HN 0.520 nan 8.230 nan 0.000 0.431 41 K N 3.573 124.052 120.400 0.132 0.000 2.449 41 K HA 0.245 4.565 4.320 -0.001 0.000 0.257 41 K C -0.396 176.175 176.600 -0.048 0.000 0.989 41 K CA -0.446 55.879 56.287 0.062 0.000 0.916 41 K CB 0.535 33.142 32.500 0.179 0.000 1.136 41 K HN 0.657 nan 8.250 nan 0.000 0.439 42 N N 3.319 121.947 118.700 -0.120 0.000 2.721 42 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 42 N C 0.570 176.066 175.510 -0.024 0.000 1.072 42 N CA 1.511 54.515 53.050 -0.076 0.000 0.710 42 N CB -1.241 37.197 38.487 -0.081 0.000 0.993 42 N HN 1.119 nan 8.380 nan 0.000 0.547 43 G N -0.936 107.863 108.800 -0.002 0.000 2.199 43 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.254 43 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.254 43 G C -0.142 174.767 174.900 0.015 0.000 0.982 43 G CA 0.580 45.686 45.100 0.010 0.000 0.632 43 G HN 0.541 nan 8.290 nan 0.000 0.529 44 E N 0.616 120.827 120.200 0.019 0.000 2.089 44 E HA 0.571 4.920 4.350 -0.001 0.000 0.284 44 E C 0.747 177.372 176.600 0.042 0.000 1.023 44 E CA -0.905 55.510 56.400 0.026 0.000 0.819 44 E CB 0.380 30.095 29.700 0.026 0.000 1.076 44 E HN 0.476 nan 8.360 nan 0.000 0.396 45 R N 4.811 125.330 120.500 0.032 0.000 2.488 45 R HA 0.017 4.357 4.340 -0.001 0.000 0.317 45 R C -0.661 175.664 176.300 0.041 0.000 0.941 45 R CA 0.328 56.448 56.100 0.033 0.000 1.076 45 R CB -0.296 30.017 30.300 0.020 0.000 0.917 45 R HN 0.556 nan 8.270 nan 0.000 0.407 46 I N 4.453 125.054 120.570 0.052 0.000 2.496 46 I HA 0.092 4.261 4.170 -0.001 0.000 0.285 46 I C 0.774 176.911 176.117 0.033 0.000 1.080 46 I CA -0.258 61.074 61.300 0.052 0.000 1.404 46 I CB 0.874 38.909 38.000 0.059 0.000 1.403 46 I HN 0.637 nan 8.210 nan 0.000 0.539 47 E N 5.318 125.534 120.200 0.026 0.000 2.359 47 E HA 0.103 4.453 4.350 -0.001 0.000 0.255 47 E C 0.365 176.966 176.600 0.001 0.000 1.191 47 E CA -0.598 55.811 56.400 0.015 0.000 0.952 47 E CB 0.440 30.148 29.700 0.013 0.000 1.152 47 E HN 0.574 nan 8.360 nan 0.000 0.496 48 K N -2.013 118.381 120.400 -0.010 0.000 2.975 48 K HA -0.172 4.148 4.320 -0.001 0.000 0.257 48 K C -0.766 175.794 176.600 -0.067 0.000 1.005 48 K CA 0.413 56.679 56.287 -0.035 0.000 0.738 48 K CB -2.326 30.156 32.500 -0.029 0.000 1.236 48 K HN 0.099 nan 8.250 nan 0.000 0.483 49 V N 1.732 121.617 119.914 -0.049 0.000 2.530 49 V HA 0.147 4.266 4.120 -0.001 0.000 0.282 49 V C 0.794 176.791 176.094 -0.161 0.000 1.048 49 V CA -0.158 62.094 62.300 -0.081 0.000 0.997 49 V CB 1.221 33.059 31.823 0.025 0.000 0.987 49 V HN 0.357 nan 8.190 nan 0.000 0.477 50 E N 3.286 123.248 120.200 -0.396 0.000 2.254 50 E HA 0.698 5.048 4.350 -0.001 0.000 0.258 50 E C -1.139 175.116 176.600 -0.575 0.000 1.033 50 E CA -0.748 55.314 56.400 -0.563 0.000 0.893 50 E CB 1.752 30.999 29.700 -0.755 0.000 1.204 50 E HN 0.966 nan 8.360 nan 0.000 0.425 51 H N -2.461 116.343 119.070 -0.442 0.000 2.996 51 H HA 0.362 4.918 4.556 -0.001 0.000 0.368 51 H C -0.776 174.514 175.328 -0.064 0.000 1.185 51 H CA -1.021 54.794 56.048 -0.388 0.000 1.160 51 H CB 0.693 29.784 29.762 -1.119 0.000 1.820 51 H HN 0.445 nan 8.280 nan 0.000 0.547 52 S N 1.073 116.937 115.700 0.273 0.000 2.617 52 S HA 0.114 4.584 4.470 -0.001 0.000 0.255 52 S C -0.182 174.564 174.600 0.242 0.000 1.318 52 S CA -0.602 57.726 58.200 0.215 0.000 0.978 52 S CB 0.332 63.645 63.200 0.188 0.000 0.961 52 S HN 0.696 nan 8.310 nan 0.000 0.582 53 D N 0.772 121.256 120.400 0.139 0.000 2.389 53 D HA 0.186 4.826 4.640 -0.001 0.000 0.247 53 D C 0.044 176.388 176.300 0.073 0.000 1.128 53 D CA -0.251 53.817 54.000 0.113 0.000 0.884 53 D CB 0.461 41.294 40.800 0.054 0.000 1.194 53 D HN 0.493 nan 8.370 nan 0.000 0.441 54 L N 2.129 123.402 121.223 0.083 0.000 2.513 54 L HA 0.108 4.448 4.340 -0.001 0.000 0.272 54 L C 0.156 177.028 176.870 0.003 0.000 1.187 54 L CA 1.025 55.906 54.840 0.068 0.000 0.895 54 L CB 0.290 42.417 42.059 0.114 0.000 1.147 54 L HN 0.250 nan 8.230 nan 0.000 0.483 55 S N 3.666 119.251 115.700 -0.192 0.000 2.794 55 S HA 0.872 5.342 4.470 -0.001 0.000 0.299 55 S C -1.245 173.092 174.600 -0.439 0.000 1.179 55 S CA -0.386 57.581 58.200 -0.390 0.000 0.838 55 S CB 0.925 63.755 63.200 -0.616 0.000 1.206 55 S HN 0.587 nan 8.310 nan 0.000 0.523 56 F N -0.469 119.222 119.950 -0.431 0.000 2.645 56 F HA 0.832 5.359 4.527 -0.001 0.000 0.310 56 F C -0.303 175.522 175.800 0.042 0.000 1.102 56 F CA -0.869 56.944 58.000 -0.312 0.000 0.952 56 F CB 0.821 39.402 39.000 -0.698 0.000 1.326 56 F HN 0.381 nan 8.300 nan 0.000 0.456 57 S N 0.883 116.796 115.700 0.354 0.000 2.686 57 S HA 0.248 4.717 4.470 -0.001 0.000 0.270 57 S C 1.098 175.698 174.600 -0.001 0.000 1.194 57 S CA -0.633 57.663 58.200 0.161 0.000 0.990 57 S CB 1.208 64.454 63.200 0.076 0.000 1.029 57 S HN 0.856 nan 8.310 nan 0.000 0.560 58 K N 0.924 121.242 120.400 -0.137 0.000 2.152 58 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 58 K C 0.738 177.029 176.600 -0.514 0.000 1.048 58 K CA 1.789 57.888 56.287 -0.313 0.000 0.933 58 K CB -0.320 32.051 32.500 -0.215 0.000 0.721 58 K HN 0.684 nan 8.250 nan 0.000 0.447 59 D N -1.805 118.413 120.400 -0.302 0.000 2.328 59 D HA -0.117 4.523 4.640 -0.001 0.000 0.226 59 D C -0.066 176.150 176.300 -0.140 0.000 1.066 59 D CA 0.096 53.948 54.000 -0.247 0.000 0.861 59 D CB -0.530 40.228 40.800 -0.069 0.000 0.912 59 D HN 0.513 nan 8.370 nan 0.000 0.521 60 W N -0.005 121.259 121.300 -0.059 0.000 1.277 60 W HA -0.298 4.362 4.660 -0.001 0.000 0.236 60 W C 0.527 176.822 176.519 -0.372 0.000 0.973 60 W CA 0.484 57.665 57.345 -0.273 0.000 0.390 60 W CB -2.244 27.033 29.460 -0.306 0.000 1.977 60 W HN 0.182 nan 8.180 nan 0.000 1.223 61 S N 1.082 116.783 115.700 0.002 0.000 2.572 61 S HA 0.498 4.968 4.470 -0.001 0.000 0.279 61 S C -0.212 174.293 174.600 -0.159 0.000 1.341 61 S CA -0.458 57.722 58.200 -0.033 0.000 1.043 61 S CB 0.664 63.884 63.200 0.034 0.000 0.887 61 S HN 0.082 nan 8.310 nan 0.000 0.516 62 F N 1.829 121.589 119.950 -0.317 0.000 2.370 62 F HA 0.565 5.091 4.527 -0.001 0.000 0.324 62 F C 0.233 175.694 175.800 -0.566 0.000 1.116 62 F CA -0.440 57.252 58.000 -0.513 0.000 1.123 62 F CB 0.893 39.367 39.000 -0.878 0.000 1.238 62 F HN 0.773 nan 8.300 nan 0.000 0.536 63 Y N -0.144 120.136 120.300 -0.032 0.000 2.552 63 Y HA 0.821 5.370 4.550 -0.001 0.000 0.337 63 Y C -2.097 173.978 175.900 0.291 0.000 1.094 63 Y CA -1.743 56.435 58.100 0.130 0.000 1.028 63 Y CB 1.048 39.526 38.460 0.031 0.000 1.321 63 Y HN 0.480 nan 8.280 nan 0.000 0.456 64 L N 3.271 124.798 121.223 0.506 0.000 2.415 64 L HA 0.629 4.968 4.340 -0.001 0.000 0.256 64 L C -1.747 175.441 176.870 0.530 0.000 1.010 64 L CA -1.184 53.921 54.840 0.443 0.000 0.826 64 L CB 2.679 44.999 42.059 0.435 0.000 1.405 64 L HN 0.748 nan 8.230 nan 0.000 0.410 65 L N 1.485 122.996 121.223 0.479 0.000 2.372 65 L HA 0.539 4.878 4.340 -0.001 0.000 0.273 65 L C -1.539 175.591 176.870 0.434 0.000 0.989 65 L CA 0.003 55.141 54.840 0.496 0.000 0.841 65 L CB 0.955 43.234 42.059 0.367 0.000 1.225 65 L HN 0.255 nan 8.230 nan 0.000 0.414 66 Y N 5.416 125.890 120.300 0.291 0.000 2.323 66 Y HA 0.626 5.176 4.550 -0.001 0.000 0.331 66 Y C -0.322 175.728 175.900 0.250 0.000 1.092 66 Y CA -0.056 58.192 58.100 0.248 0.000 1.150 66 Y CB 1.284 39.813 38.460 0.116 0.000 1.200 66 Y HN 0.619 nan 8.280 nan 0.000 0.472 67 Y N -1.048 119.294 120.300 0.070 0.000 2.705 67 Y HA 0.810 5.359 4.550 -0.001 0.000 0.332 67 Y C -0.917 174.989 175.900 0.011 0.000 1.221 67 Y CA -1.619 56.472 58.100 -0.015 0.000 1.059 67 Y CB 1.715 40.144 38.460 -0.052 0.000 1.298 67 Y HN 0.535 nan 8.280 nan 0.000 0.459 68 T N 0.165 114.785 114.554 0.109 0.000 3.033 68 T HA 0.234 4.584 4.350 -0.001 0.000 0.362 68 T C -1.868 172.884 174.700 0.086 0.000 1.723 68 T CA -0.772 61.349 62.100 0.035 0.000 1.110 68 T CB 1.075 69.902 68.868 -0.069 0.000 1.515 68 T HN 0.823 nan 8.240 nan 0.000 0.484 69 E N 2.308 122.532 120.200 0.040 0.000 2.398 69 E HA 0.537 4.887 4.350 -0.001 0.000 0.263 69 E C -0.496 176.102 176.600 -0.004 0.000 1.046 69 E CA -0.125 56.159 56.400 -0.194 0.000 0.908 69 E CB 0.561 30.095 29.700 -0.277 0.000 0.963 69 E HN 0.458 nan 8.360 nan 0.000 0.431 70 F N -1.720 118.007 119.950 -0.372 0.000 2.741 70 F HA 0.454 4.982 4.527 0.001 0.000 0.313 70 F C -1.290 174.366 175.800 -0.239 0.000 1.153 70 F CA -1.378 56.434 58.000 -0.312 0.000 0.931 70 F CB 0.945 39.615 39.000 -0.550 0.000 1.335 70 F HN 0.230 nan 8.300 nan 0.000 0.460 71 T N 0.422 114.700 114.554 -0.460 0.000 2.815 71 T HA 0.700 5.050 4.350 -0.001 0.000 0.289 71 T C -3.137 171.369 174.700 -0.323 0.000 1.000 71 T CA -2.008 59.806 62.100 -0.477 0.000 0.958 71 T CB 1.418 70.180 68.868 -0.177 0.000 0.944 71 T HN 0.488 nan 8.240 nan 0.000 0.442 72 P HA 0.445 nan 4.420 nan 0.000 0.269 72 P C -0.444 176.944 177.300 0.146 0.000 1.215 72 P CA -0.058 63.084 63.100 0.070 0.000 0.780 72 P CB 0.604 32.377 31.700 0.121 0.000 0.898 73 T N 0.469 115.167 114.554 0.239 0.000 2.942 73 T HA 0.075 4.425 4.350 -0.001 0.000 0.327 73 T C 0.622 175.390 174.700 0.114 0.000 1.360 73 T CA -0.482 61.696 62.100 0.130 0.000 1.055 73 T CB 1.702 70.625 68.868 0.092 0.000 1.261 73 T HN 0.392 nan 8.240 nan 0.000 0.485 74 E N 0.977 121.216 120.200 0.064 0.000 2.204 74 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 74 E C 1.153 177.769 176.600 0.028 0.000 0.990 74 E CA 1.347 57.771 56.400 0.040 0.000 0.821 74 E CB 0.217 29.931 29.700 0.023 0.000 0.750 74 E HN 0.299 nan 8.360 nan 0.000 0.477 75 K N 0.504 120.918 120.400 0.024 0.000 2.335 75 K HA 0.066 4.385 4.320 -0.001 0.000 0.195 75 K C 0.002 176.592 176.600 -0.016 0.000 1.058 75 K CA 0.010 56.299 56.287 0.004 0.000 0.988 75 K CB 0.231 32.730 32.500 -0.001 0.000 0.880 75 K HN 0.062 nan 8.250 nan 0.000 0.513 76 D N 3.245 123.634 120.400 -0.018 0.000 2.346 76 D HA 0.012 4.652 4.640 -0.001 0.000 0.260 76 D C -0.105 176.093 176.300 -0.170 0.000 1.252 76 D CA 0.506 54.425 54.000 -0.135 0.000 0.895 76 D CB 0.821 41.533 40.800 -0.148 0.000 1.097 76 D HN -0.048 nan 8.370 nan 0.000 0.489 77 E N 2.497 122.574 120.200 -0.204 0.000 2.146 77 E HA 0.206 4.556 4.350 -0.001 0.000 0.282 77 E C -0.514 175.995 176.600 -0.152 0.000 0.989 77 E CA -0.518 55.837 56.400 -0.075 0.000 0.799 77 E CB 0.986 30.674 29.700 -0.019 0.000 1.088 77 E HN 0.321 nan 8.360 nan 0.000 0.397 78 Y N 0.646 121.135 120.300 0.314 0.000 2.409 78 Y HA 0.604 5.153 4.550 -0.001 0.000 0.339 78 Y C 0.411 176.445 175.900 0.223 0.000 1.033 78 Y CA -0.649 57.596 58.100 0.242 0.000 1.094 78 Y CB 2.020 40.609 38.460 0.215 0.000 1.210 78 Y HN 0.575 nan 8.280 nan 0.000 0.456 79 A N 0.890 123.879 122.820 0.281 0.000 2.583 79 A HA 0.748 5.068 4.320 -0.001 0.000 0.289 79 A C -1.760 175.888 177.584 0.107 0.000 1.151 79 A CA -0.737 51.411 52.037 0.186 0.000 0.695 79 A CB 1.254 20.331 19.000 0.130 0.000 1.290 79 A HN 0.791 nan 8.150 nan 0.000 0.419 80 c N 0.459 119.102 118.600 0.072 0.000 2.396 80 c HA 0.789 5.359 4.570 -0.001 0.000 0.321 80 c C -0.093 173.990 174.090 -0.011 0.000 1.233 80 c CA -0.492 55.846 56.329 0.015 0.000 1.440 80 c CB 0.324 42.842 42.510 0.013 0.000 2.110 80 c HN 0.883 nan 8.230 nan 0.000 0.473 81 R N 4.658 125.131 120.500 -0.044 0.000 2.294 81 R HA 0.765 5.105 4.340 -0.001 0.000 0.319 81 R C -1.550 174.685 176.300 -0.107 0.000 0.984 81 R CA -0.265 55.803 56.100 -0.054 0.000 0.861 81 R CB 1.121 31.397 30.300 -0.040 0.000 1.104 81 R HN 0.644 nan 8.270 nan 0.000 0.451 82 V N 4.883 124.738 119.914 -0.099 0.000 2.588 82 V HA 0.377 4.496 4.120 -0.001 0.000 0.304 82 V C -0.513 175.523 176.094 -0.097 0.000 1.042 82 V CA -0.871 61.346 62.300 -0.138 0.000 0.877 82 V CB 1.773 33.504 31.823 -0.154 0.000 0.996 82 V HN 0.860 nan 8.190 nan 0.000 0.425 83 N N 2.611 121.246 118.700 -0.108 0.000 2.269 83 N HA 0.517 5.257 4.740 -0.001 0.000 0.304 83 N C -1.650 173.850 175.510 -0.015 0.000 1.072 83 N CA -0.498 52.518 53.050 -0.056 0.000 0.802 83 N CB 1.774 40.227 38.487 -0.057 0.000 1.348 83 N HN 0.891 nan 8.380 nan 0.000 0.484 84 H N 2.184 121.186 119.070 -0.115 0.000 3.016 84 H HA 0.090 4.646 4.556 -0.001 0.000 0.362 84 H C 0.127 175.420 175.328 -0.059 0.000 1.233 84 H CA -0.490 55.491 56.048 -0.111 0.000 1.124 84 H CB 2.109 31.793 29.762 -0.130 0.000 1.850 84 H HN 0.361 nan 8.280 nan 0.000 0.549 85 V N 3.048 122.670 119.914 -0.487 0.000 2.568 85 V HA -0.225 3.894 4.120 -0.001 0.000 0.253 85 V C 2.077 178.154 176.094 -0.028 0.000 1.072 85 V CA 3.087 65.243 62.300 -0.240 0.000 1.084 85 V CB -0.681 30.965 31.823 -0.296 0.000 0.676 85 V HN 0.910 nan 8.190 nan 0.000 0.469 86 T N -1.993 112.672 114.554 0.185 0.000 3.085 86 T HA 0.118 4.468 4.350 -0.001 0.000 0.263 86 T C 0.615 175.384 174.700 0.116 0.000 1.127 86 T CA 0.306 62.528 62.100 0.202 0.000 1.103 86 T CB -0.434 68.611 68.868 0.295 0.000 0.921 86 T HN 0.392 nan 8.240 nan 0.000 0.510 87 L N 2.519 123.800 121.223 0.096 0.000 2.275 87 L HA 0.387 4.726 4.340 -0.001 0.000 0.288 87 L C 1.643 178.525 176.870 0.021 0.000 1.046 87 L CA -0.670 54.199 54.840 0.049 0.000 0.805 87 L CB 1.591 43.674 42.059 0.040 0.000 1.193 87 L HN 0.180 nan 8.230 nan 0.000 0.426 88 S N 1.701 117.411 115.700 0.016 0.000 2.423 88 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 88 S C 0.442 175.042 174.600 0.001 0.000 1.014 88 S CA 0.308 58.512 58.200 0.007 0.000 0.965 88 S CB -0.167 63.038 63.200 0.008 0.000 0.785 88 S HN 0.761 nan 8.310 nan 0.000 0.495 89 Q N 0.031 119.832 119.800 0.001 0.000 2.435 89 Q HA 0.562 4.902 4.340 -0.001 0.000 0.282 89 Q C -3.364 172.633 176.000 -0.006 0.000 1.020 89 Q CA -2.487 53.313 55.803 -0.004 0.000 0.820 89 Q CB 1.188 29.925 28.738 -0.002 0.000 1.436 89 Q HN -0.012 nan 8.270 nan 0.000 0.395 90 P HA -0.045 nan 4.420 nan 0.000 0.266 90 P C -1.237 176.055 177.300 -0.014 0.000 1.195 90 P CA 0.197 63.285 63.100 -0.019 0.000 0.768 90 P CB 0.775 32.460 31.700 -0.025 0.000 0.838 91 K N 3.181 123.569 120.400 -0.019 0.000 2.182 91 K HA 0.509 4.828 4.320 -0.001 0.000 0.262 91 K C -0.737 175.856 176.600 -0.012 0.000 0.957 91 K CA -0.785 55.495 56.287 -0.012 0.000 0.842 91 K CB 0.715 33.208 32.500 -0.012 0.000 1.099 91 K HN 0.416 nan 8.250 nan 0.000 0.438 92 I N 4.176 124.748 120.570 0.003 0.000 2.433 92 I HA 0.281 4.451 4.170 -0.001 0.000 0.292 92 I C -0.890 175.246 176.117 0.032 0.000 1.001 92 I CA -1.240 60.068 61.300 0.014 0.000 1.119 92 I CB 2.089 40.100 38.000 0.018 0.000 1.289 92 I HN 0.280 nan 8.210 nan 0.000 0.438 93 V N 6.434 126.377 119.914 0.048 0.000 2.444 93 V HA 0.326 4.445 4.120 -0.001 0.000 0.294 93 V C -0.017 176.144 176.094 0.111 0.000 1.022 93 V CA -0.916 61.429 62.300 0.074 0.000 0.850 93 V CB 1.687 33.559 31.823 0.082 0.000 0.992 93 V HN 0.645 nan 8.190 nan 0.000 0.426 94 K N 3.128 123.597 120.400 0.115 0.000 2.185 94 K HA 0.235 4.554 4.320 -0.001 0.000 0.271 94 K C -0.627 176.112 176.600 0.230 0.000 1.013 94 K CA -0.512 55.870 56.287 0.158 0.000 0.943 94 K CB 1.346 33.908 32.500 0.104 0.000 0.998 94 K HN 0.680 nan 8.250 nan 0.000 0.468 95 W N 4.556 125.922 121.300 0.110 0.000 2.419 95 W HA 0.037 4.696 4.660 -0.002 0.000 0.312 95 W C -0.559 176.039 176.519 0.132 0.000 1.323 95 W CA -0.235 57.188 57.345 0.131 0.000 1.293 95 W CB 0.320 29.875 29.460 0.159 0.000 1.324 95 W HN 0.414 nan 8.180 nan 0.000 0.512 96 D N 6.578 126.793 120.400 -0.307 0.000 2.427 96 D HA 0.090 4.730 4.640 -0.001 0.000 0.226 96 D C 1.546 177.459 176.300 -0.645 0.000 1.076 96 D CA -0.378 53.364 54.000 -0.430 0.000 0.849 96 D CB 0.934 41.647 40.800 -0.145 0.000 1.052 96 D HN 0.702 nan 8.370 nan 0.000 0.515 97 R N 2.294 122.187 120.500 -1.012 0.000 2.316 97 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 97 R C -0.080 176.139 176.300 -0.135 0.000 1.137 97 R CA 0.965 56.705 56.100 -0.601 0.000 1.012 97 R CB 0.058 30.041 30.300 -0.529 0.000 0.859 97 R HN 0.193 nan 8.270 nan 0.000 0.474 98 D N 0.088 120.405 120.400 -0.138 0.000 2.339 98 D HA 0.179 4.819 4.640 -0.001 0.000 0.217 98 D C 0.611 176.914 176.300 0.005 0.000 1.050 98 D CA 0.581 54.558 54.000 -0.039 0.000 0.856 98 D CB 0.311 41.082 40.800 -0.049 0.000 0.922 98 D HN 0.315 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.616 119.600 0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.340 55.300 0.066 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411