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 1t1y_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 0.000 176.130 176.117 0.022 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 1 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 2 Q N 1.319 121.167 119.800 0.080 0.000 2.377 2 Q HA 0.836 5.176 4.340 0.000 0.000 0.271 2 Q C -1.225 174.887 176.000 0.186 0.000 1.077 2 Q CA -0.991 54.920 55.803 0.180 0.000 0.820 2 Q CB 2.936 31.767 28.738 0.157 0.000 1.347 2 Q HN 0.559 nan 8.270 nan 0.000 0.444 3 R N 0.462 121.131 120.500 0.281 0.000 2.564 3 R HA 0.353 4.693 4.340 0.000 0.000 0.284 3 R C -1.014 175.420 176.300 0.224 0.000 1.031 3 R CA -0.508 55.723 56.100 0.218 0.000 0.904 3 R CB 2.336 32.757 30.300 0.202 0.000 1.199 3 R HN 0.448 nan 8.270 nan 0.000 0.443 4 T N 3.971 118.611 114.554 0.144 0.000 2.907 4 T HA 0.290 4.640 4.350 0.000 0.000 0.298 4 T C -2.118 172.595 174.700 0.023 0.000 1.017 4 T CA -1.564 60.580 62.100 0.074 0.000 1.118 4 T CB 0.690 69.603 68.868 0.075 0.000 0.948 4 T HN 0.320 nan 8.240 nan 0.000 0.531 5 P HA 0.246 nan 4.420 nan 0.000 0.275 5 P C -0.804 176.481 177.300 -0.025 0.000 1.227 5 P CA -0.355 62.698 63.100 -0.078 0.000 0.781 5 P CB 0.754 32.222 31.700 -0.386 0.000 0.906 6 K N 2.407 122.821 120.400 0.024 0.000 2.098 6 K HA 0.568 4.888 4.320 0.000 0.000 0.261 6 K C -0.077 176.526 176.600 0.004 0.000 0.987 6 K CA -0.700 55.602 56.287 0.025 0.000 0.916 6 K CB 0.817 33.344 32.500 0.045 0.000 1.039 6 K HN 0.413 nan 8.250 nan 0.000 0.455 7 I N 2.160 122.750 120.570 0.033 0.000 2.619 7 I HA 0.264 4.434 4.170 0.000 0.000 0.292 7 I C -0.754 175.446 176.117 0.137 0.000 1.100 7 I CA -0.607 60.727 61.300 0.057 0.000 1.043 7 I CB 1.806 39.821 38.000 0.024 0.000 1.239 7 I HN 0.607 nan 8.210 nan 0.000 0.420 8 Q N 4.266 124.211 119.800 0.241 0.000 2.305 8 Q HA 0.646 4.986 4.340 0.000 0.000 0.271 8 Q C -1.340 174.930 176.000 0.449 0.000 1.046 8 Q CA -0.737 55.270 55.803 0.340 0.000 0.798 8 Q CB 3.653 32.613 28.738 0.369 0.000 1.286 8 Q HN 0.407 nan 8.270 nan 0.000 0.435 9 V N 3.718 123.877 119.914 0.408 0.000 2.448 9 V HA 0.635 4.755 4.120 0.000 0.000 0.295 9 V C -1.041 175.379 176.094 0.544 0.000 1.025 9 V CA -0.605 61.887 62.300 0.320 0.000 0.859 9 V CB 0.450 32.424 31.823 0.252 0.000 0.988 9 V HN 0.752 nan 8.190 nan 0.000 0.431 10 Y N 1.554 121.987 120.300 0.221 0.000 2.750 10 Y HA 0.766 5.316 4.550 0.000 0.000 0.335 10 Y C -0.330 175.628 175.900 0.097 0.000 1.252 10 Y CA -1.332 56.961 58.100 0.322 0.000 1.064 10 Y CB 0.931 39.528 38.460 0.228 0.000 1.321 10 Y HN 0.542 nan 8.280 nan 0.000 0.451 11 S N 0.579 116.487 115.700 0.347 0.000 2.608 11 S HA 0.460 4.930 4.470 0.000 0.000 0.291 11 S C 0.709 175.430 174.600 0.202 0.000 1.146 11 S CA -0.587 57.706 58.200 0.157 0.000 1.043 11 S CB 2.214 65.631 63.200 0.362 0.000 1.037 11 S HN 1.007 nan 8.310 nan 0.000 0.520 12 R N 0.543 121.084 120.500 0.067 0.000 2.075 12 R HA -0.030 4.310 4.340 0.000 0.000 0.232 12 R C -0.162 175.989 176.300 -0.248 0.000 1.126 12 R CA 1.274 57.289 56.100 -0.141 0.000 0.963 12 R CB -0.211 29.866 30.300 -0.372 0.000 0.858 12 R HN 0.855 nan 8.270 nan 0.000 0.435 13 H N -0.977 118.221 119.070 0.213 0.000 2.710 13 H HA 0.376 4.932 4.556 0.000 0.000 0.361 13 H C -2.415 173.023 175.328 0.183 0.000 1.175 13 H CA -2.554 53.593 56.048 0.166 0.000 1.206 13 H CB 1.286 31.132 29.762 0.140 0.000 1.750 13 H HN -0.005 nan 8.280 nan 0.000 0.553 14 P HA 0.008 nan 4.420 nan 0.000 0.261 14 P C -0.841 176.593 177.300 0.223 0.000 1.173 14 P CA 0.210 63.437 63.100 0.212 0.000 0.760 14 P CB 0.328 32.116 31.700 0.146 0.000 0.783 15 A N 3.709 126.688 122.820 0.264 0.000 2.450 15 A HA 0.330 4.650 4.320 0.000 0.000 0.255 15 A C 0.179 177.859 177.584 0.161 0.000 1.096 15 A CA 0.297 52.504 52.037 0.283 0.000 0.778 15 A CB -0.015 19.280 19.000 0.491 0.000 1.031 15 A HN 0.432 nan 8.150 nan 0.000 0.494 16 E N 2.128 122.390 120.200 0.103 0.000 2.307 16 E HA 0.155 4.505 4.350 0.000 0.000 0.280 16 E C -1.192 175.421 176.600 0.021 0.000 0.900 16 E CA -0.757 55.678 56.400 0.057 0.000 0.790 16 E CB 1.171 30.893 29.700 0.037 0.000 1.261 16 E HN 0.720 nan 8.360 nan 0.000 0.405 17 N N 0.596 119.317 118.700 0.035 0.000 2.356 17 N HA 0.055 4.795 4.740 0.000 0.000 0.252 17 N C 1.315 176.817 175.510 -0.012 0.000 1.241 17 N CA 1.703 54.765 53.050 0.020 0.000 0.861 17 N CB 0.568 39.078 38.487 0.039 0.000 1.075 17 N HN 0.858 nan 8.380 nan 0.000 0.461 18 G N 1.140 109.919 108.800 -0.035 0.000 2.234 18 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 18 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 18 G C -0.107 174.749 174.900 -0.073 0.000 0.987 18 G CA 0.242 45.315 45.100 -0.045 0.000 0.625 18 G HN 0.569 nan 8.290 nan 0.000 0.532 19 K N 1.207 121.553 120.400 -0.091 0.000 2.240 19 K HA 0.540 4.860 4.320 0.000 0.000 0.271 19 K C 0.325 176.822 176.600 -0.173 0.000 1.018 19 K CA -0.204 56.021 56.287 -0.102 0.000 0.874 19 K CB 1.776 34.236 32.500 -0.065 0.000 1.098 19 K HN 0.132 nan 8.250 nan 0.000 0.458 20 S N 2.626 118.224 115.700 -0.171 0.000 2.573 20 S HA -0.046 4.424 4.470 0.000 0.000 0.297 20 S C -0.025 174.437 174.600 -0.229 0.000 1.280 20 S CA 0.273 58.332 58.200 -0.236 0.000 1.061 20 S CB 0.008 63.098 63.200 -0.184 0.000 0.812 20 S HN 0.682 nan 8.310 nan 0.000 0.500 21 N N 1.430 119.923 118.700 -0.345 0.000 3.439 21 N HA 0.517 5.257 4.740 0.000 0.000 0.313 21 N C -2.071 173.322 175.510 -0.195 0.000 1.598 21 N CA -0.527 52.468 53.050 -0.091 0.000 0.830 21 N CB 0.717 39.139 38.487 -0.109 0.000 1.849 21 N HN 0.480 nan 8.380 nan 0.000 0.598 22 F N 0.897 121.016 119.950 0.281 0.000 2.561 22 F HA 0.483 5.010 4.527 0.000 0.000 0.313 22 F C -0.276 175.506 175.800 -0.031 0.000 1.126 22 F CA -0.728 57.376 58.000 0.174 0.000 0.918 22 F CB 1.619 40.643 39.000 0.041 0.000 1.199 22 F HN 0.203 nan 8.300 nan 0.000 0.444 23 L N 4.813 125.861 121.223 -0.292 0.000 2.272 23 L HA 0.573 4.913 4.340 0.000 0.000 0.289 23 L C -0.915 175.699 176.870 -0.426 0.000 1.032 23 L CA -0.154 54.186 54.840 -0.834 0.000 0.810 23 L CB 0.346 41.416 42.059 -1.647 0.000 1.205 23 L HN 0.463 nan 8.230 nan 0.000 0.422 24 N N 3.661 122.062 118.700 -0.498 0.000 2.370 24 N HA 0.464 5.204 4.740 0.000 0.000 0.303 24 N C -1.434 173.851 175.510 -0.374 0.000 1.103 24 N CA -0.358 52.429 53.050 -0.438 0.000 0.848 24 N CB 1.924 39.898 38.487 -0.854 0.000 1.235 24 N HN 0.636 nan 8.380 nan 0.000 0.496 25 c N 3.005 121.563 118.600 -0.070 0.000 2.478 25 c HA 0.390 4.960 4.570 0.000 0.000 0.334 25 c C -1.203 173.054 174.090 0.277 0.000 1.106 25 c CA -0.749 55.620 56.329 0.067 0.000 1.363 25 c CB -1.265 41.261 42.510 0.028 0.000 1.941 25 c HN 0.671 nan 8.230 nan 0.000 0.436 26 Y N 6.729 127.161 120.300 0.220 0.000 2.353 26 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 26 Y C -0.110 175.946 175.900 0.260 0.000 0.972 26 Y CA -0.615 57.667 58.100 0.303 0.000 1.157 26 Y CB 1.200 39.897 38.460 0.395 0.000 1.157 26 Y HN 0.653 nan 8.280 nan 0.000 0.495 27 V N 3.670 123.560 119.914 -0.041 0.000 2.459 27 V HA 0.951 5.071 4.120 0.000 0.000 0.295 27 V C -0.493 175.578 176.094 -0.038 0.000 1.029 27 V CA -0.252 61.994 62.300 -0.091 0.000 0.874 27 V CB 0.900 32.635 31.823 -0.146 0.000 0.985 27 V HN 0.855 nan 8.190 nan 0.000 0.438 28 S N 1.673 117.391 115.700 0.030 0.000 2.656 28 S HA 0.847 5.317 4.470 0.000 0.000 0.273 28 S C 0.650 175.410 174.600 0.266 0.000 1.168 28 S CA 0.028 58.316 58.200 0.146 0.000 0.817 28 S CB 1.131 64.205 63.200 -0.210 0.000 1.146 28 S HN 2.629 nan 8.310 nan 0.000 0.475 29 G N 0.215 109.115 108.800 0.167 0.000 2.155 29 G HA2 -0.196 3.764 3.960 0.000 0.000 0.257 29 G HA3 -0.196 3.764 3.960 0.000 0.000 0.257 29 G C -0.200 174.816 174.900 0.193 0.000 0.983 29 G CA 0.738 45.919 45.100 0.136 0.000 0.676 29 G HN 1.643 nan 8.290 nan 0.000 0.528 30 F N -0.960 119.032 119.950 0.070 0.000 2.450 30 F HA 0.923 5.450 4.527 0.000 0.000 0.328 30 F C 0.105 176.074 175.800 0.280 0.000 1.068 30 F CA -2.136 55.894 58.000 0.050 0.000 1.007 30 F CB 1.368 40.228 39.000 -0.233 0.000 1.251 30 F HN 0.187 nan 8.300 nan 0.000 0.492 31 H N 0.793 120.125 119.070 0.438 0.000 3.151 31 H HA 0.291 4.848 4.556 0.000 0.000 0.333 31 H C -3.082 172.545 175.328 0.497 0.000 1.093 31 H CA -1.398 54.920 56.048 0.451 0.000 1.342 31 H CB 2.941 32.822 29.762 0.199 0.000 1.983 31 H HN 0.497 nan 8.280 nan 0.000 0.503 32 P HA 0.028 nan 4.420 nan 0.000 0.277 32 P C 0.694 178.125 177.300 0.218 0.000 1.276 32 P CA -0.075 63.173 63.100 0.247 0.000 0.788 32 P CB 0.900 32.698 31.700 0.164 0.000 1.114 33 S N -2.069 113.462 115.700 -0.281 0.000 2.453 33 S HA -0.051 4.419 4.470 0.000 0.000 0.231 33 S C 0.551 175.143 174.600 -0.014 0.000 1.005 33 S CA 0.394 58.265 58.200 -0.547 0.000 0.949 33 S CB -0.881 61.451 63.200 -1.447 0.000 0.774 33 S HN 0.353 nan 8.310 nan 0.000 0.510 34 D N 2.086 122.484 120.400 -0.004 0.000 2.450 34 D HA 0.377 5.017 4.640 0.000 0.000 0.247 34 D C -0.260 176.101 176.300 0.101 0.000 1.162 34 D CA 0.434 54.442 54.000 0.013 0.000 0.879 34 D CB 0.724 41.503 40.800 -0.033 0.000 1.163 34 D HN 0.205 nan 8.370 nan 0.000 0.472 35 I N 1.341 121.936 120.570 0.042 0.000 2.908 35 I HA 0.179 4.349 4.170 0.000 0.000 0.300 35 I C -1.384 174.680 176.117 -0.089 0.000 1.385 35 I CA -0.630 60.659 61.300 -0.017 0.000 1.004 35 I CB 2.423 40.296 38.000 -0.211 0.000 1.309 35 I HN 0.293 nan 8.210 nan 0.000 0.449 36 E N 5.277 125.397 120.200 -0.133 0.000 2.155 36 E HA 0.646 4.996 4.350 0.000 0.000 0.264 36 E C -1.796 174.641 176.600 -0.271 0.000 0.886 36 E CA -0.506 55.801 56.400 -0.154 0.000 0.752 36 E CB 1.619 31.259 29.700 -0.099 0.000 1.133 36 E HN 0.373 nan 8.360 nan 0.000 0.414 37 V N 4.741 124.396 119.914 -0.432 0.000 2.531 37 V HA 0.421 4.541 4.120 0.000 0.000 0.301 37 V C -0.552 175.270 176.094 -0.453 0.000 1.034 37 V CA -0.866 61.055 62.300 -0.631 0.000 0.865 37 V CB 1.867 32.838 31.823 -1.419 0.000 0.995 37 V HN 0.708 nan 8.190 nan 0.000 0.424 38 D N 3.790 124.029 120.400 -0.268 0.000 2.619 38 D HA 0.567 5.207 4.640 0.000 0.000 0.241 38 D C -0.904 175.333 176.300 -0.107 0.000 1.087 38 D CA -0.363 53.552 54.000 -0.143 0.000 0.851 38 D CB 3.058 43.805 40.800 -0.088 0.000 1.474 38 D HN 0.314 nan 8.370 nan 0.000 0.478 39 L N 2.132 123.318 121.223 -0.062 0.000 2.295 39 L HA 0.490 4.830 4.340 0.000 0.000 0.285 39 L C -0.248 176.620 176.870 -0.004 0.000 1.035 39 L CA -0.645 54.169 54.840 -0.042 0.000 0.806 39 L CB 1.166 43.190 42.059 -0.059 0.000 1.214 39 L HN 0.135 nan 8.230 nan 0.000 0.426 40 L N 3.509 124.746 121.223 0.024 0.000 2.334 40 L HA 0.565 4.905 4.340 0.000 0.000 0.273 40 L C -0.318 176.578 176.870 0.043 0.000 1.013 40 L CA -0.731 54.124 54.840 0.025 0.000 0.816 40 L CB 2.039 44.099 42.059 0.002 0.000 1.278 40 L HN 0.504 nan 8.230 nan 0.000 0.431 41 K N 2.783 123.165 120.400 -0.030 0.000 2.559 41 K HA 0.263 4.583 4.320 0.000 0.000 0.249 41 K C -0.654 175.838 176.600 -0.180 0.000 0.958 41 K CA -0.472 55.692 56.287 -0.204 0.000 0.901 41 K CB 0.608 33.078 32.500 -0.051 0.000 1.124 41 K HN 0.652 nan 8.250 nan 0.000 0.437 42 N N 3.253 121.817 118.700 -0.227 0.000 2.725 42 N HA -0.216 4.524 4.740 0.000 0.000 0.251 42 N C 0.558 176.026 175.510 -0.069 0.000 1.031 42 N CA 1.490 54.464 53.050 -0.127 0.000 0.720 42 N CB -1.178 37.244 38.487 -0.107 0.000 0.930 42 N HN 1.126 nan 8.380 nan 0.000 0.543 43 G N -0.702 108.066 108.800 -0.054 0.000 2.267 43 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 43 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 43 G C -0.114 174.770 174.900 -0.026 0.000 0.998 43 G CA 0.808 45.890 45.100 -0.031 0.000 0.620 43 G HN 0.675 nan 8.290 nan 0.000 0.529 44 E N 0.530 120.713 120.200 -0.029 0.000 2.204 44 E HA 0.536 4.886 4.350 0.000 0.000 0.276 44 E C 0.612 177.206 176.600 -0.010 0.000 0.974 44 E CA -1.031 55.358 56.400 -0.018 0.000 0.815 44 E CB 0.692 30.383 29.700 -0.015 0.000 1.119 44 E HN 0.377 nan 8.360 nan 0.000 0.393 45 R N 4.360 124.855 120.500 -0.008 0.000 2.537 45 R HA 0.145 4.485 4.340 0.000 0.000 0.280 45 R C -0.469 175.834 176.300 0.006 0.000 1.058 45 R CA -0.107 55.989 56.100 -0.005 0.000 1.057 45 R CB 0.362 30.655 30.300 -0.010 0.000 0.973 45 R HN 0.498 nan 8.270 nan 0.000 0.438 46 I N 4.290 124.867 120.570 0.011 0.000 2.353 46 I HA 0.067 4.237 4.170 0.000 0.000 0.293 46 I C 1.082 177.205 176.117 0.010 0.000 0.992 46 I CA -0.511 60.801 61.300 0.020 0.000 1.268 46 I CB 1.847 39.866 38.000 0.030 0.000 1.387 46 I HN 0.706 nan 8.210 nan 0.000 0.478 47 E N 4.116 124.322 120.200 0.010 0.000 2.086 47 E HA -0.035 4.315 4.350 0.000 0.000 0.190 47 E C 0.457 177.057 176.600 -0.000 0.000 0.975 47 E CA 0.880 57.283 56.400 0.006 0.000 0.813 47 E CB 0.047 29.750 29.700 0.006 0.000 0.768 47 E HN 0.388 nan 8.360 nan 0.000 0.457 48 K N 1.967 122.365 120.400 -0.003 0.000 3.006 48 K HA 0.195 4.516 4.320 0.000 0.000 0.265 48 K C -0.331 176.245 176.600 -0.040 0.000 1.279 48 K CA -0.108 56.169 56.287 -0.015 0.000 1.229 48 K CB -0.243 32.255 32.500 -0.005 0.000 1.555 48 K HN -0.089 nan 8.250 nan 0.000 0.300 49 V N 1.108 120.995 119.914 -0.045 0.000 2.483 49 V HA 0.238 4.358 4.120 0.000 0.000 0.295 49 V C 0.393 176.391 176.094 -0.159 0.000 1.035 49 V CA -0.678 61.572 62.300 -0.084 0.000 0.896 49 V CB 1.869 33.695 31.823 0.005 0.000 0.986 49 V HN 0.385 nan 8.190 nan 0.000 0.447 50 E N 2.423 122.369 120.200 -0.424 0.000 2.316 50 E HA 0.747 5.097 4.350 0.000 0.000 0.258 50 E C -1.413 174.768 176.600 -0.698 0.000 0.952 50 E CA -0.824 55.226 56.400 -0.582 0.000 0.818 50 E CB 2.332 31.601 29.700 -0.718 0.000 1.260 50 E HN 0.976 nan 8.360 nan 0.000 0.416 51 H N -2.496 116.258 119.070 -0.528 0.000 3.016 51 H HA 0.434 4.990 4.556 0.000 0.000 0.362 51 H C -0.914 174.348 175.328 -0.110 0.000 1.233 51 H CA -1.048 54.714 56.048 -0.476 0.000 1.124 51 H CB 0.762 29.837 29.762 -1.145 0.000 1.850 51 H HN 0.427 nan 8.280 nan 0.000 0.549 52 S N 0.643 116.448 115.700 0.175 0.000 2.608 52 S HA 0.131 4.601 4.470 0.000 0.000 0.261 52 S C -0.293 174.403 174.600 0.159 0.000 1.314 52 S CA -0.714 57.584 58.200 0.163 0.000 0.992 52 S CB 0.423 63.743 63.200 0.200 0.000 0.935 52 S HN 0.670 nan 8.310 nan 0.000 0.564 53 D N 0.982 121.433 120.400 0.084 0.000 2.351 53 D HA 0.168 4.808 4.640 0.000 0.000 0.251 53 D C 0.126 176.449 176.300 0.038 0.000 1.137 53 D CA -0.302 53.736 54.000 0.064 0.000 0.879 53 D CB 0.608 41.422 40.800 0.024 0.000 1.181 53 D HN 0.512 nan 8.370 nan 0.000 0.448 54 L N 2.375 123.621 121.223 0.038 0.000 2.667 54 L HA -0.028 4.312 4.340 0.000 0.000 0.278 54 L C 0.208 177.048 176.870 -0.049 0.000 1.217 54 L CA 1.137 55.972 54.840 -0.009 0.000 0.935 54 L CB 0.084 42.131 42.059 -0.020 0.000 1.193 54 L HN 0.250 nan 8.230 nan 0.000 0.493 55 S N 3.663 119.228 115.700 -0.224 0.000 2.732 55 S HA 0.902 5.372 4.470 0.000 0.000 0.293 55 S C -1.146 173.223 174.600 -0.384 0.000 1.159 55 S CA -0.413 57.541 58.200 -0.410 0.000 0.847 55 S CB 0.966 63.795 63.200 -0.618 0.000 1.169 55 S HN 0.551 nan 8.310 nan 0.000 0.501 56 F N -0.801 118.986 119.950 -0.273 0.000 2.686 56 F HA 0.815 5.342 4.527 0.000 0.000 0.311 56 F C -0.301 175.553 175.800 0.090 0.000 1.128 56 F CA -0.944 56.971 58.000 -0.141 0.000 0.946 56 F CB 0.761 39.589 39.000 -0.287 0.000 1.336 56 F HN 0.384 nan 8.300 nan 0.000 0.457 57 S N 0.390 116.304 115.700 0.356 0.000 2.713 57 S HA 0.267 4.737 4.470 0.000 0.000 0.277 57 S C 0.950 175.563 174.600 0.021 0.000 1.168 57 S CA -0.547 57.761 58.200 0.181 0.000 0.994 57 S CB 1.377 64.651 63.200 0.123 0.000 1.054 57 S HN 0.783 nan 8.310 nan 0.000 0.555 58 K N 1.719 122.060 120.400 -0.098 0.000 2.113 58 K HA -0.179 4.141 4.320 0.000 0.000 0.208 58 K C 1.029 177.361 176.600 -0.446 0.000 1.047 58 K CA 2.049 58.179 56.287 -0.263 0.000 0.928 58 K CB -0.443 31.954 32.500 -0.172 0.000 0.716 58 K HN 0.677 nan 8.250 nan 0.000 0.446 59 D N -2.077 118.176 120.400 -0.246 0.000 2.324 59 D HA -0.107 4.533 4.640 0.000 0.000 0.235 59 D C -0.096 176.165 176.300 -0.066 0.000 1.095 59 D CA 0.144 54.036 54.000 -0.180 0.000 0.871 59 D CB -0.618 40.160 40.800 -0.036 0.000 0.906 59 D HN 0.518 nan 8.370 nan 0.000 0.522 60 W N -0.026 121.230 121.300 -0.072 0.000 1.628 60 W HA -0.297 4.363 4.660 0.000 0.000 0.245 60 W C 0.461 176.732 176.519 -0.414 0.000 0.995 60 W CA 0.499 57.663 57.345 -0.301 0.000 0.424 60 W CB -2.419 26.825 29.460 -0.361 0.000 2.004 60 W HN 0.204 nan 8.180 nan 0.000 1.271 61 S N 0.898 116.570 115.700 -0.046 0.000 2.576 61 S HA 0.534 5.004 4.470 0.000 0.000 0.276 61 S C -0.138 174.281 174.600 -0.302 0.000 1.339 61 S CA -0.581 57.531 58.200 -0.148 0.000 1.039 61 S CB 0.722 63.923 63.200 0.001 0.000 0.902 61 S HN 0.065 nan 8.310 nan 0.000 0.516 62 F N 1.663 121.411 119.950 -0.337 0.000 2.380 62 F HA 0.536 5.063 4.527 0.000 0.000 0.325 62 F C 0.294 175.782 175.800 -0.521 0.000 1.136 62 F CA -0.655 57.006 58.000 -0.565 0.000 1.171 62 F CB 0.610 38.980 39.000 -1.050 0.000 1.230 62 F HN 0.752 nan 8.300 nan 0.000 0.554 63 Y N -0.401 119.897 120.300 -0.003 0.000 2.504 63 Y HA 0.827 5.377 4.550 0.000 0.000 0.344 63 Y C -2.024 174.047 175.900 0.285 0.000 1.023 63 Y CA -1.683 56.498 58.100 0.134 0.000 1.020 63 Y CB 1.190 39.727 38.460 0.128 0.000 1.282 63 Y HN 0.467 nan 8.280 nan 0.000 0.454 64 L N 4.058 125.599 121.223 0.530 0.000 2.472 64 L HA 0.526 4.866 4.340 0.000 0.000 0.260 64 L C -1.684 175.517 176.870 0.553 0.000 0.963 64 L CA -1.071 54.044 54.840 0.458 0.000 0.829 64 L CB 2.608 44.908 42.059 0.401 0.000 1.348 64 L HN 0.750 nan 8.230 nan 0.000 0.408 65 L N 2.292 123.801 121.223 0.477 0.000 2.305 65 L HA 0.549 4.889 4.340 0.000 0.000 0.284 65 L C -1.407 175.690 176.870 0.378 0.000 1.013 65 L CA 0.042 55.183 54.840 0.502 0.000 0.819 65 L CB 0.871 43.167 42.059 0.395 0.000 1.227 65 L HN 0.270 nan 8.230 nan 0.000 0.417 66 Y N 5.517 125.988 120.300 0.285 0.000 2.342 66 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 66 Y C -0.567 175.431 175.900 0.163 0.000 1.067 66 Y CA -0.114 58.084 58.100 0.163 0.000 1.128 66 Y CB 1.413 39.904 38.460 0.051 0.000 1.200 66 Y HN 0.605 nan 8.280 nan 0.000 0.464 67 Y N -0.909 119.455 120.300 0.106 0.000 2.609 67 Y HA 0.768 5.318 4.550 0.000 0.000 0.336 67 Y C -0.983 174.939 175.900 0.038 0.000 1.129 67 Y CA -1.306 56.808 58.100 0.023 0.000 1.040 67 Y CB 1.752 40.219 38.460 0.012 0.000 1.310 67 Y HN 0.520 nan 8.280 nan 0.000 0.460 68 T N 0.713 115.340 114.554 0.122 0.000 2.889 68 T HA 0.312 4.662 4.350 0.000 0.000 0.315 68 T C -1.676 173.075 174.700 0.085 0.000 1.291 68 T CA -0.623 61.515 62.100 0.063 0.000 1.028 68 T CB 1.749 70.587 68.868 -0.051 0.000 1.235 68 T HN 0.888 nan 8.240 nan 0.000 0.491 69 E N 2.047 122.266 120.200 0.032 0.000 2.354 69 E HA 0.564 4.914 4.350 0.000 0.000 0.269 69 E C -0.839 175.752 176.600 -0.015 0.000 1.036 69 E CA -0.360 55.923 56.400 -0.195 0.000 0.876 69 E CB 0.396 29.957 29.700 -0.232 0.000 1.009 69 E HN 0.443 nan 8.360 nan 0.000 0.416 70 F N 0.142 119.872 119.950 -0.368 0.000 2.741 70 F HA 0.490 5.017 4.527 0.000 0.000 0.311 70 F C -1.612 174.032 175.800 -0.259 0.000 1.149 70 F CA -1.123 56.700 58.000 -0.295 0.000 0.930 70 F CB 1.246 39.981 39.000 -0.442 0.000 1.312 70 F HN 0.151 nan 8.300 nan 0.000 0.450 71 T N 4.226 118.484 114.554 -0.493 0.000 2.892 71 T HA 0.463 4.813 4.350 0.000 0.000 0.311 71 T C -2.826 171.611 174.700 -0.439 0.000 1.033 71 T CA -1.083 60.697 62.100 -0.533 0.000 0.991 71 T CB 1.319 70.053 68.868 -0.225 0.000 0.981 71 T HN 0.525 nan 8.240 nan 0.000 0.457 72 P HA 0.251 nan 4.420 nan 0.000 0.269 72 P C -0.248 177.103 177.300 0.086 0.000 1.209 72 P CA -0.113 62.936 63.100 -0.085 0.000 0.776 72 P CB 0.751 32.460 31.700 0.015 0.000 0.876 73 T N -2.852 111.837 114.554 0.224 0.000 2.865 73 T HA 0.228 4.578 4.350 0.000 0.000 0.294 73 T C 0.895 175.693 174.700 0.163 0.000 1.119 73 T CA -0.682 61.507 62.100 0.148 0.000 1.007 73 T CB 1.758 70.698 68.868 0.119 0.000 1.225 73 T HN 0.456 nan 8.240 nan 0.000 0.515 74 E N 0.255 120.516 120.200 0.102 0.000 2.274 74 E HA -0.106 4.244 4.350 0.000 0.000 0.194 74 E C 1.578 178.226 176.600 0.080 0.000 0.996 74 E CA 1.111 57.560 56.400 0.082 0.000 0.840 74 E CB 0.018 29.748 29.700 0.050 0.000 0.772 74 E HN 0.705 nan 8.360 nan 0.000 0.491 75 K N 0.005 120.452 120.400 0.079 0.000 2.102 75 K HA 0.071 4.391 4.320 0.000 0.000 0.206 75 K C 0.517 177.152 176.600 0.059 0.000 1.031 75 K CA 0.106 56.427 56.287 0.057 0.000 0.962 75 K CB -0.344 32.179 32.500 0.037 0.000 0.811 75 K HN -0.130 nan 8.250 nan 0.000 0.453 76 D N 2.585 123.024 120.400 0.065 0.000 2.629 76 D HA -0.029 4.611 4.640 0.000 0.000 0.228 76 D C -0.205 176.087 176.300 -0.014 0.000 1.127 76 D CA 0.965 54.955 54.000 -0.015 0.000 0.855 76 D CB 0.511 41.314 40.800 0.005 0.000 1.180 76 D HN 0.217 nan 8.370 nan 0.000 0.484 77 E N 1.331 121.427 120.200 -0.172 0.000 2.195 77 E HA 0.375 4.725 4.350 0.000 0.000 0.271 77 E C -0.691 175.744 176.600 -0.275 0.000 0.923 77 E CA -0.646 55.719 56.400 -0.059 0.000 0.790 77 E CB 1.376 31.067 29.700 -0.015 0.000 1.155 77 E HN 0.317 nan 8.360 nan 0.000 0.402 78 Y N -0.131 120.323 120.300 0.256 0.000 2.536 78 Y HA 0.694 5.244 4.550 0.000 0.000 0.347 78 Y C 0.138 176.133 175.900 0.157 0.000 1.000 78 Y CA -0.681 57.512 58.100 0.156 0.000 1.051 78 Y CB 2.331 40.828 38.460 0.062 0.000 1.259 78 Y HN 0.625 nan 8.280 nan 0.000 0.468 79 A N 0.382 123.330 122.820 0.213 0.000 2.586 79 A HA 0.666 4.986 4.320 0.000 0.000 0.290 79 A C -1.965 175.656 177.584 0.061 0.000 1.086 79 A CA -0.745 51.377 52.037 0.141 0.000 0.665 79 A CB 1.056 20.113 19.000 0.094 0.000 1.279 79 A HN 0.824 nan 8.150 nan 0.000 0.423 80 c N 0.634 119.256 118.600 0.037 0.000 2.369 80 c HA 0.824 5.394 4.570 0.000 0.000 0.322 80 c C -0.030 174.037 174.090 -0.038 0.000 1.258 80 c CA -0.459 55.859 56.329 -0.019 0.000 1.487 80 c CB 0.396 42.894 42.510 -0.020 0.000 2.165 80 c HN 0.885 nan 8.230 nan 0.000 0.483 81 R N 4.789 125.246 120.500 -0.072 0.000 2.295 81 R HA 0.757 5.097 4.340 0.000 0.000 0.324 81 R C -1.594 174.631 176.300 -0.125 0.000 0.968 81 R CA -0.288 55.767 56.100 -0.075 0.000 0.837 81 R CB 1.186 31.450 30.300 -0.061 0.000 1.133 81 R HN 0.658 nan 8.270 nan 0.000 0.450 82 V N 4.360 124.205 119.914 -0.116 0.000 2.540 82 V HA 0.396 4.516 4.120 0.000 0.000 0.302 82 V C -0.708 175.322 176.094 -0.107 0.000 1.035 82 V CA -0.938 61.269 62.300 -0.156 0.000 0.873 82 V CB 1.867 33.583 31.823 -0.179 0.000 0.992 82 V HN 0.749 nan 8.190 nan 0.000 0.428 83 N N 2.372 121.008 118.700 -0.105 0.000 2.258 83 N HA 0.526 5.266 4.740 0.000 0.000 0.299 83 N C -1.331 174.181 175.510 0.003 0.000 1.047 83 N CA -0.448 52.574 53.050 -0.047 0.000 0.814 83 N CB 1.699 40.155 38.487 -0.051 0.000 1.413 83 N HN 0.909 nan 8.380 nan 0.000 0.478 84 H N 1.884 120.898 119.070 -0.093 0.000 3.037 84 H HA 0.199 4.755 4.556 0.000 0.000 0.355 84 H C 0.061 175.373 175.328 -0.027 0.000 1.263 84 H CA -0.534 55.468 56.048 -0.075 0.000 1.129 84 H CB 1.853 31.556 29.762 -0.099 0.000 1.861 84 H HN 0.274 nan 8.280 nan 0.000 0.546 85 V N 2.813 122.429 119.914 -0.497 0.000 2.453 85 V HA -0.235 3.885 4.120 0.000 0.000 0.252 85 V C 2.093 178.135 176.094 -0.087 0.000 1.068 85 V CA 3.108 65.247 62.300 -0.268 0.000 1.070 85 V CB -0.667 30.980 31.823 -0.294 0.000 0.664 85 V HN 0.912 nan 8.190 nan 0.000 0.461 86 T N -1.961 112.628 114.554 0.058 0.000 3.118 86 T HA 0.131 4.481 4.350 0.000 0.000 0.260 86 T C 0.572 175.339 174.700 0.111 0.000 1.139 86 T CA 0.290 62.487 62.100 0.162 0.000 1.085 86 T CB -0.445 68.604 68.868 0.303 0.000 0.934 86 T HN 0.389 nan 8.240 nan 0.000 0.518 87 L N 1.642 122.919 121.223 0.090 0.000 2.282 87 L HA 0.403 4.743 4.340 0.000 0.000 0.288 87 L C 1.231 178.114 176.870 0.022 0.000 1.033 87 L CA -0.775 54.096 54.840 0.051 0.000 0.807 87 L CB 1.703 43.789 42.059 0.044 0.000 1.209 87 L HN 0.040 nan 8.230 nan 0.000 0.423 88 S N 1.680 117.390 115.700 0.017 0.000 2.382 88 S HA -0.139 4.331 4.470 0.000 0.000 0.228 88 S C 0.444 175.045 174.600 0.001 0.000 1.027 88 S CA 1.082 59.286 58.200 0.007 0.000 0.991 88 S CB -0.194 63.011 63.200 0.008 0.000 0.823 88 S HN 0.778 nan 8.310 nan 0.000 0.469 89 Q N -0.257 119.543 119.800 0.001 0.000 2.456 89 Q HA 0.550 4.890 4.340 0.000 0.000 0.284 89 Q C -3.505 172.490 176.000 -0.008 0.000 1.061 89 Q CA -2.639 53.161 55.803 -0.005 0.000 0.799 89 Q CB 0.794 29.530 28.738 -0.004 0.000 1.445 89 Q HN -0.133 nan 8.270 nan 0.000 0.411 90 P HA -0.013 nan 4.420 nan 0.000 0.265 90 P C -1.211 176.076 177.300 -0.021 0.000 1.193 90 P CA 0.083 63.168 63.100 -0.025 0.000 0.765 90 P CB 0.454 32.136 31.700 -0.030 0.000 0.823 91 K N 3.674 124.057 120.400 -0.028 0.000 2.183 91 K HA 0.385 4.705 4.320 0.000 0.000 0.274 91 K C -0.735 175.852 176.600 -0.022 0.000 1.009 91 K CA -0.505 55.769 56.287 -0.020 0.000 0.888 91 K CB 0.486 32.972 32.500 -0.022 0.000 1.078 91 K HN 0.317 nan 8.250 nan 0.000 0.459 92 I N 5.070 125.635 120.570 -0.007 0.000 2.378 92 I HA 0.272 4.442 4.170 0.000 0.000 0.291 92 I C -0.579 175.549 176.117 0.020 0.000 0.992 92 I CA -0.898 60.403 61.300 0.002 0.000 1.154 92 I CB 1.488 39.491 38.000 0.005 0.000 1.315 92 I HN 0.324 nan 8.210 nan 0.000 0.448 93 V N 6.860 126.794 119.914 0.034 0.000 2.407 93 V HA 0.334 4.454 4.120 0.000 0.000 0.291 93 V C 0.238 176.391 176.094 0.098 0.000 1.018 93 V CA -1.006 61.332 62.300 0.062 0.000 0.842 93 V CB 1.820 33.685 31.823 0.069 0.000 0.996 93 V HN 0.627 nan 8.190 nan 0.000 0.426 94 K N 3.101 123.563 120.400 0.105 0.000 2.237 94 K HA 0.224 4.544 4.320 0.000 0.000 0.270 94 K C -0.525 176.211 176.600 0.226 0.000 1.015 94 K CA -0.450 55.926 56.287 0.148 0.000 0.949 94 K CB 1.211 33.772 32.500 0.102 0.000 0.976 94 K HN 0.669 nan 8.250 nan 0.000 0.472 95 W N 3.941 125.296 121.300 0.093 0.000 2.266 95 W HA 0.050 4.710 4.660 0.000 0.000 0.317 95 W C -0.503 176.086 176.519 0.118 0.000 1.310 95 W CA -0.096 57.315 57.345 0.110 0.000 1.207 95 W CB 0.459 29.997 29.460 0.130 0.000 1.199 95 W HN 0.434 nan 8.180 nan 0.000 0.544 96 D N 5.457 125.644 120.400 -0.355 0.000 2.425 96 D HA 0.225 4.865 4.640 0.000 0.000 0.240 96 D C 1.026 176.895 176.300 -0.718 0.000 1.080 96 D CA -0.413 53.314 54.000 -0.454 0.000 0.836 96 D CB 1.253 41.958 40.800 -0.157 0.000 1.125 96 D HN 0.595 nan 8.370 nan 0.000 0.525 97 R N 1.873 121.838 120.500 -0.892 0.000 2.139 97 R HA -0.107 4.233 4.340 0.000 0.000 0.243 97 R C 0.473 176.670 176.300 -0.172 0.000 1.145 97 R CA 1.206 56.952 56.100 -0.589 0.000 0.976 97 R CB 0.158 30.212 30.300 -0.410 0.000 0.866 97 R HN 0.458 nan 8.270 nan 0.000 0.449 98 D N -0.318 119.993 120.400 -0.148 0.000 2.319 98 D HA 0.080 4.720 4.640 0.000 0.000 0.230 98 D C 0.647 176.938 176.300 -0.015 0.000 1.094 98 D CA 0.698 54.668 54.000 -0.051 0.000 0.856 98 D CB 0.337 41.106 40.800 -0.051 0.000 0.915 98 D HN 0.226 nan 8.370 nan 0.000 0.517 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.327 55.300 0.046 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411