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 2ak4_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 0.000 176.151 176.117 0.057 0.000 1.063 1 I CA 0.000 61.305 61.300 0.009 0.000 1.566 1 I CB 0.000 38.009 38.000 0.014 0.000 1.214 2 Q N 1.361 121.221 119.800 0.100 0.000 2.333 2 Q HA 0.605 4.480 4.340 -0.776 0.000 0.268 2 Q C -1.053 175.059 176.000 0.186 0.000 1.007 2 Q CA -0.675 55.237 55.803 0.181 0.000 0.810 2 Q CB 2.996 31.834 28.738 0.167 0.000 1.264 2 Q HN 0.357 nan 8.270 nan 0.000 0.452 3 R N 0.853 121.502 120.500 0.249 0.000 2.514 3 R HA 0.376 4.251 4.340 -0.776 0.000 0.301 3 R C -0.308 176.097 176.300 0.175 0.000 0.962 3 R CA -0.408 55.806 56.100 0.190 0.000 0.882 3 R CB 1.935 32.339 30.300 0.172 0.000 1.143 3 R HN 0.371 nan 8.270 nan 0.000 0.452 4 T N 4.019 118.635 114.554 0.104 0.000 2.897 4 T HA 0.304 4.188 4.350 -0.776 0.000 0.294 4 T C -2.172 172.527 174.700 -0.001 0.000 1.004 4 T CA -1.878 60.237 62.100 0.024 0.000 1.106 4 T CB 0.731 69.629 68.868 0.050 0.000 0.949 4 T HN 0.331 nan 8.240 nan 0.000 0.520 5 P HA 0.237 nan 4.420 nan 0.000 0.271 5 P C -0.740 176.562 177.300 0.003 0.000 1.216 5 P CA -0.509 62.575 63.100 -0.025 0.000 0.771 5 P CB 0.512 32.037 31.700 -0.292 0.000 0.864 6 K N 3.150 123.580 120.400 0.049 0.000 2.218 6 K HA 0.418 4.272 4.320 -0.776 0.000 0.276 6 K C 0.253 176.870 176.600 0.029 0.000 1.022 6 K CA -0.515 55.795 56.287 0.038 0.000 0.946 6 K CB 0.670 33.199 32.500 0.048 0.000 1.000 6 K HN 0.422 nan 8.250 nan 0.000 0.468 7 I N 2.261 122.861 120.570 0.050 0.000 2.465 7 I HA 0.311 4.015 4.170 -0.776 0.000 0.291 7 I C -0.084 176.124 176.117 0.151 0.000 1.014 7 I CA -0.652 60.695 61.300 0.079 0.000 1.093 7 I CB 1.479 39.507 38.000 0.047 0.000 1.267 7 I HN 0.357 nan 8.210 nan 0.000 0.431 8 Q N 4.435 124.388 119.800 0.256 0.000 2.337 8 Q HA 0.655 4.530 4.340 -0.776 0.000 0.270 8 Q C -1.217 175.057 176.000 0.457 0.000 1.043 8 Q CA -0.775 55.237 55.803 0.348 0.000 0.794 8 Q CB 3.554 32.515 28.738 0.371 0.000 1.281 8 Q HN 0.453 nan 8.270 nan 0.000 0.446 9 V N 3.812 123.974 119.914 0.414 0.000 2.448 9 V HA 0.611 4.265 4.120 -0.776 0.000 0.295 9 V C -0.978 175.445 176.094 0.548 0.000 1.025 9 V CA -0.666 61.841 62.300 0.345 0.000 0.859 9 V CB 0.302 32.283 31.823 0.263 0.000 0.988 9 V HN 0.760 nan 8.190 nan 0.000 0.431 10 Y N 1.677 122.101 120.300 0.206 0.000 2.750 10 Y HA 0.795 4.854 4.550 -0.819 0.000 0.335 10 Y C -0.360 175.575 175.900 0.058 0.000 1.252 10 Y CA -1.256 57.017 58.100 0.289 0.000 1.064 10 Y CB 0.984 39.571 38.460 0.212 0.000 1.321 10 Y HN 0.551 nan 8.280 nan 0.000 0.451 11 S N 0.420 116.298 115.700 0.297 0.000 2.638 11 S HA 0.478 4.483 4.470 -0.776 0.000 0.298 11 S C 0.651 175.364 174.600 0.188 0.000 1.111 11 S CA -0.641 57.631 58.200 0.120 0.000 1.027 11 S CB 2.292 65.676 63.200 0.306 0.000 1.064 11 S HN 1.001 nan 8.310 nan 0.000 0.525 12 R N 0.386 120.938 120.500 0.087 0.000 2.081 12 R HA -0.049 3.825 4.340 -0.776 0.000 0.235 12 R C 0.075 176.229 176.300 -0.243 0.000 1.131 12 R CA 1.278 57.326 56.100 -0.087 0.000 0.960 12 R CB -0.128 30.071 30.300 -0.169 0.000 0.856 12 R HN 0.754 nan 8.270 nan 0.000 0.436 13 H N -0.836 118.337 119.070 0.171 0.000 2.731 13 H HA 0.330 4.425 4.556 -0.769 0.000 0.368 13 H C -2.377 173.053 175.328 0.169 0.000 1.168 13 H CA -2.703 53.428 56.048 0.138 0.000 1.181 13 H CB 1.486 31.311 29.762 0.104 0.000 1.743 13 H HN -0.018 nan 8.280 nan 0.000 0.547 14 P HA -0.010 nan 4.420 nan 0.000 0.261 14 P C -0.479 176.953 177.300 0.220 0.000 1.183 14 P CA 0.100 63.329 63.100 0.215 0.000 0.761 14 P CB 0.174 31.963 31.700 0.148 0.000 0.785 15 A N 2.784 125.766 122.820 0.269 0.000 2.540 15 A HA 0.282 4.136 4.320 -0.776 0.000 0.239 15 A C 0.292 177.965 177.584 0.149 0.000 1.061 15 A CA 0.259 52.462 52.037 0.277 0.000 0.758 15 A CB -0.097 19.170 19.000 0.446 0.000 0.991 15 A HN 0.425 nan 8.150 nan 0.000 0.502 16 E N 2.934 123.189 120.200 0.091 0.000 2.302 16 E HA 0.251 4.136 4.350 -0.776 0.000 0.263 16 E C -1.134 175.476 176.600 0.016 0.000 0.897 16 E CA -0.944 55.483 56.400 0.045 0.000 0.809 16 E CB 0.823 30.536 29.700 0.022 0.000 1.270 16 E HN 0.791 nan 8.360 nan 0.000 0.410 17 N N 1.884 120.604 118.700 0.032 0.000 2.411 17 N HA 0.211 4.485 4.740 -0.776 0.000 0.265 17 N C 1.188 176.695 175.510 -0.005 0.000 1.266 17 N CA 1.714 54.779 53.050 0.024 0.000 0.889 17 N CB 1.045 39.557 38.487 0.042 0.000 1.069 17 N HN 1.042 nan 8.380 nan 0.000 0.476 18 G N -0.805 107.978 108.800 -0.028 0.000 2.194 18 G HA2 -0.239 3.256 3.960 -0.776 0.000 0.236 18 G HA3 -0.239 3.256 3.960 -0.776 0.000 0.236 18 G C 0.255 175.119 174.900 -0.060 0.000 0.987 18 G CA 0.472 45.551 45.100 -0.036 0.000 0.635 18 G HN 0.887 nan 8.290 nan 0.000 0.520 19 K N 0.529 120.881 120.400 -0.081 0.000 2.138 19 K HA 0.871 4.725 4.320 -0.776 0.000 0.263 19 K C 0.364 176.874 176.600 -0.150 0.000 0.965 19 K CA 0.394 56.627 56.287 -0.089 0.000 0.868 19 K CB 1.504 nan 32.500 nan 0.000 1.083 19 K HN 1.182 nan 8.250 nan 0.000 0.443 20 S N 1.902 117.527 115.700 -0.126 0.000 2.533 20 S HA 0.284 4.288 4.470 -0.776 0.000 0.282 20 S C -0.206 174.320 174.600 -0.123 0.000 1.304 20 S CA -0.362 57.744 58.200 -0.157 0.000 1.063 20 S CB -0.088 63.051 63.200 -0.101 0.000 0.881 20 S HN 0.790 nan 8.310 nan 0.000 0.493 21 N N 2.008 120.588 118.700 -0.200 0.000 3.316 21 N HA 0.526 4.801 4.740 -0.776 0.000 0.300 21 N C -2.013 173.552 175.510 0.092 0.000 1.567 21 N CA -0.554 52.509 53.050 0.021 0.000 0.821 21 N CB 0.879 39.314 38.487 -0.086 0.000 1.748 21 N HN 0.497 nan 8.380 nan 0.000 0.603 22 F N 0.789 120.891 119.950 0.253 0.000 2.540 22 F HA 0.496 4.558 4.527 -0.775 0.000 0.317 22 F C -0.173 175.613 175.800 -0.023 0.000 1.104 22 F CA -0.739 57.367 58.000 0.176 0.000 0.913 22 F CB 1.638 40.665 39.000 0.045 0.000 1.170 22 F HN 0.206 nan 8.300 nan 0.000 0.450 23 L N 4.809 125.833 121.223 -0.333 0.000 2.275 23 L HA 0.535 4.409 4.340 -0.776 0.000 0.288 23 L C -0.914 175.703 176.870 -0.421 0.000 1.046 23 L CA -0.146 54.179 54.840 -0.858 0.000 0.805 23 L CB 0.332 41.393 42.059 -1.663 0.000 1.193 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.539 121.939 118.700 -0.501 0.000 2.370 24 N HA 0.466 4.741 4.740 -0.776 0.000 0.303 24 N C -1.450 173.839 175.510 -0.368 0.000 1.103 24 N CA -0.354 52.425 53.050 -0.452 0.000 0.848 24 N CB 1.891 39.808 38.487 -0.951 0.000 1.235 24 N HN 0.630 nan 8.380 nan 0.000 0.496 25 c N 3.314 121.876 118.600 -0.063 0.000 2.407 25 c HA 0.393 4.498 4.570 -0.776 0.000 0.328 25 c C -1.140 173.136 174.090 0.309 0.000 1.137 25 c CA -0.774 55.611 56.329 0.093 0.000 1.390 25 c CB -1.237 41.306 42.510 0.055 0.000 1.989 25 c HN 0.664 nan 8.230 nan 0.000 0.432 26 Y N 6.591 127.046 120.300 0.258 0.000 2.383 26 Y HA 0.548 5.397 4.550 0.497 0.000 0.344 26 Y C 0.062 176.130 175.900 0.280 0.000 0.986 26 Y CA -0.476 57.822 58.100 0.328 0.000 1.175 26 Y CB 1.136 39.845 38.460 0.415 0.000 1.152 26 Y HN 0.668 nan 8.280 nan 0.000 0.511 27 V N 3.780 123.723 119.914 0.048 0.000 2.459 27 V HA 0.930 4.585 4.120 -0.776 0.000 0.295 27 V C -0.465 175.651 176.094 0.038 0.000 1.029 27 V CA -0.267 62.035 62.300 0.005 0.000 0.874 27 V CB 0.837 32.649 31.823 -0.017 0.000 0.985 27 V HN 0.818 nan 8.190 nan 0.000 0.438 28 S N 1.970 117.705 115.700 0.059 0.000 2.625 28 S HA 0.850 4.854 4.470 -0.776 0.000 0.271 28 S C 0.592 175.314 174.600 0.204 0.000 1.161 28 S CA 0.059 58.309 58.200 0.082 0.000 0.820 28 S CB 1.221 64.249 63.200 -0.288 0.000 1.137 28 S HN 2.633 nan 8.310 nan 0.000 0.470 29 G N 0.262 109.127 108.800 0.109 0.000 2.148 29 G HA2 -0.181 3.313 3.960 -0.776 0.000 0.254 29 G HA3 -0.181 3.313 3.960 -0.776 0.000 0.254 29 G C -0.212 174.779 174.900 0.152 0.000 0.981 29 G CA 0.575 45.735 45.100 0.100 0.000 0.670 29 G HN 1.708 nan 8.290 nan 0.000 0.528 30 F N -0.671 119.335 119.950 0.094 0.000 2.470 30 F HA 0.909 4.917 4.527 -0.865 0.000 0.329 30 F C 0.009 175.989 175.800 0.301 0.000 1.072 30 F CA -1.683 56.350 58.000 0.056 0.000 0.989 30 F CB 1.532 40.396 39.000 -0.227 0.000 1.193 30 F HN 0.166 nan 8.300 nan 0.000 0.481 31 H N 1.759 121.065 119.070 0.395 0.000 3.087 31 H HA 0.324 4.412 4.556 -0.779 0.000 0.348 31 H C -2.975 172.628 175.328 0.460 0.000 1.092 31 H CA -1.482 54.820 56.048 0.423 0.000 1.285 31 H CB 3.111 33.007 29.762 0.224 0.000 1.875 31 H HN 0.491 nan 8.280 nan 0.000 0.512 32 P HA 0.030 nan 4.420 nan 0.000 0.293 32 P C 0.687 178.069 177.300 0.137 0.000 1.298 32 P CA -0.063 63.065 63.100 0.046 0.000 0.757 32 P CB 0.863 32.589 31.700 0.044 0.000 1.262 33 S N -2.485 113.068 115.700 -0.245 0.000 2.436 33 S HA -0.028 3.976 4.470 -0.776 0.000 0.228 33 S C 0.481 175.076 174.600 -0.009 0.000 1.014 33 S CA 0.328 58.240 58.200 -0.480 0.000 0.950 33 S CB -0.992 61.512 63.200 -1.159 0.000 0.784 33 S HN 0.307 nan 8.310 nan 0.000 0.504 34 D N 1.648 122.026 120.400 -0.036 0.000 2.434 34 D HA 0.444 4.618 4.640 -0.776 0.000 0.252 34 D C -0.638 175.666 176.300 0.006 0.000 1.185 34 D CA 0.614 54.592 54.000 -0.037 0.000 0.886 34 D CB 0.471 41.219 40.800 -0.085 0.000 1.148 34 D HN 0.422 nan 8.370 nan 0.000 0.483 35 I N 1.327 121.881 120.570 -0.027 0.000 2.692 35 I HA 0.149 3.853 4.170 -0.776 0.000 0.293 35 I C -0.973 175.064 176.117 -0.134 0.000 1.200 35 I CA -0.657 60.587 61.300 -0.094 0.000 1.036 35 I CB 1.619 39.434 38.000 -0.308 0.000 1.258 35 I HN 0.107 nan 8.210 nan 0.000 0.421 36 E N 6.273 126.380 120.200 -0.155 0.000 2.115 36 E HA 0.462 4.346 4.350 -0.776 0.000 0.282 36 E C -1.354 175.075 176.600 -0.284 0.000 0.987 36 E CA -0.514 55.778 56.400 -0.180 0.000 0.797 36 E CB 2.027 31.651 29.700 -0.127 0.000 1.086 36 E HN 0.274 nan 8.360 nan 0.000 0.397 37 V N 4.232 123.877 119.914 -0.449 0.000 2.531 37 V HA 0.295 3.949 4.120 -0.776 0.000 0.301 37 V C -0.483 175.320 176.094 -0.485 0.000 1.034 37 V CA -0.852 61.063 62.300 -0.642 0.000 0.865 37 V CB 1.941 32.951 31.823 -1.355 0.000 0.995 37 V HN 0.621 nan 8.190 nan 0.000 0.424 38 D N 3.886 124.111 120.400 -0.291 0.000 2.481 38 D HA 0.597 4.771 4.640 -0.776 0.000 0.244 38 D C -0.732 175.494 176.300 -0.122 0.000 1.057 38 D CA -0.323 53.578 54.000 -0.165 0.000 0.848 38 D CB 2.916 43.653 40.800 -0.105 0.000 1.388 38 D HN 0.297 nan 8.370 nan 0.000 0.475 39 L N 1.768 122.948 121.223 -0.072 0.000 2.295 39 L HA 0.485 4.359 4.340 -0.776 0.000 0.285 39 L C -0.323 176.542 176.870 -0.008 0.000 1.035 39 L CA -0.686 54.128 54.840 -0.043 0.000 0.806 39 L CB 1.062 43.088 42.059 -0.054 0.000 1.214 39 L HN 0.111 nan 8.230 nan 0.000 0.426 40 L N 3.642 124.875 121.223 0.017 0.000 2.334 40 L HA 0.581 4.455 4.340 -0.776 0.000 0.276 40 L C -0.354 176.533 176.870 0.028 0.000 1.014 40 L CA -0.668 54.181 54.840 0.015 0.000 0.815 40 L CB 1.929 43.987 42.059 -0.001 0.000 1.268 40 L HN 0.499 nan 8.230 nan 0.000 0.428 41 K N 2.751 123.126 120.400 -0.041 0.000 2.413 41 K HA 0.292 4.146 4.320 -0.776 0.000 0.257 41 K C -0.475 176.022 176.600 -0.172 0.000 0.946 41 K CA -0.535 55.624 56.287 -0.213 0.000 0.823 41 K CB 0.824 33.240 32.500 -0.140 0.000 1.109 41 K HN 0.661 nan 8.250 nan 0.000 0.427 42 N N 3.201 121.775 118.700 -0.210 0.000 2.716 42 N HA -0.230 4.044 4.740 -0.776 0.000 0.250 42 N C 0.525 175.997 175.510 -0.063 0.000 1.033 42 N CA 1.556 54.537 53.050 -0.115 0.000 0.727 42 N CB -1.303 37.124 38.487 -0.101 0.000 0.950 42 N HN 1.114 nan 8.380 nan 0.000 0.541 43 G N -0.922 107.848 108.800 -0.050 0.000 2.179 43 G HA2 -0.343 3.152 3.960 -0.776 0.000 0.260 43 G HA3 -0.343 3.152 3.960 -0.776 0.000 0.260 43 G C -0.207 174.677 174.900 -0.027 0.000 0.977 43 G CA 0.665 45.748 45.100 -0.029 0.000 0.641 43 G HN 0.660 nan 8.290 nan 0.000 0.533 44 E N 0.005 120.186 120.200 -0.033 0.000 2.183 44 E HA 0.527 4.411 4.350 -0.776 0.000 0.271 44 E C 0.438 177.027 176.600 -0.017 0.000 0.919 44 E CA -1.098 55.288 56.400 -0.024 0.000 0.781 44 E CB 0.843 30.529 29.700 -0.023 0.000 1.140 44 E HN 0.290 nan 8.360 nan 0.000 0.402 45 R N 4.711 125.202 120.500 -0.014 0.000 2.449 45 R HA 0.124 3.998 4.340 -0.776 0.000 0.296 45 R C -0.315 175.984 176.300 -0.002 0.000 1.047 45 R CA -0.082 56.011 56.100 -0.012 0.000 1.018 45 R CB 0.209 30.498 30.300 -0.018 0.000 0.962 45 R HN 0.502 nan 8.270 nan 0.000 0.428 46 I N 3.195 123.768 120.570 0.005 0.000 2.441 46 I HA 0.024 3.728 4.170 -0.776 0.000 0.287 46 I C 0.640 176.761 176.117 0.007 0.000 1.049 46 I CA -0.033 61.276 61.300 0.015 0.000 1.381 46 I CB 1.526 39.543 38.000 0.028 0.000 1.409 46 I HN 0.551 nan 8.210 nan 0.000 0.523 47 E N 3.296 123.501 120.200 0.009 0.000 2.280 47 E HA 0.456 4.340 4.350 -0.776 0.000 0.261 47 E C 0.366 176.969 176.600 0.004 0.000 1.088 47 E CA -0.180 56.224 56.400 0.006 0.000 0.915 47 E CB 1.392 31.095 29.700 0.006 0.000 1.141 47 E HN 0.695 nan 8.360 nan 0.000 0.433 48 K N -1.366 119.035 120.400 0.002 0.000 3.239 48 K HA -0.128 3.727 4.320 -0.776 0.000 0.270 48 K C -0.314 176.272 176.600 -0.024 0.000 1.049 48 K CA 0.885 57.167 56.287 -0.007 0.000 0.769 48 K CB -2.650 nan 32.500 nan 0.000 1.305 48 K HN 0.431 nan 8.250 nan 0.000 0.469 49 V N 1.372 121.276 119.914 -0.018 0.000 2.394 49 V HA 0.439 4.094 4.120 -0.776 0.000 0.282 49 V C 0.654 176.696 176.094 -0.087 0.000 1.031 49 V CA -0.817 61.459 62.300 -0.040 0.000 0.881 49 V CB 1.599 33.443 31.823 0.036 0.000 0.982 49 V HN 0.663 nan 8.190 nan 0.000 0.451 50 E N 3.937 123.935 120.200 -0.336 0.000 2.232 50 E HA 0.568 4.453 4.350 -0.776 0.000 0.265 50 E C -0.916 175.306 176.600 -0.630 0.000 1.001 50 E CA -0.686 55.414 56.400 -0.500 0.000 0.870 50 E CB 1.592 30.900 29.700 -0.653 0.000 1.175 50 E HN 0.884 nan 8.360 nan 0.000 0.407 51 H N -1.706 117.050 119.070 -0.524 0.000 2.928 51 H HA 0.373 4.457 4.556 -0.787 0.000 0.371 51 H C -0.719 174.544 175.328 -0.108 0.000 1.186 51 H CA -1.061 54.699 56.048 -0.480 0.000 1.134 51 H CB 0.983 30.097 29.762 -1.081 0.000 1.824 51 H HN 0.522 nan 8.280 nan 0.000 0.554 52 S N 1.197 116.957 115.700 0.100 0.000 2.608 52 S HA 0.059 4.063 4.470 -0.776 0.000 0.261 52 S C -0.144 174.483 174.600 0.044 0.000 1.314 52 S CA -0.701 57.558 58.200 0.097 0.000 0.992 52 S CB 0.471 63.774 63.200 0.172 0.000 0.935 52 S HN 0.599 nan 8.310 nan 0.000 0.564 53 D N 0.821 121.237 120.400 0.026 0.000 2.389 53 D HA 0.170 4.344 4.640 -0.776 0.000 0.247 53 D C 0.058 176.379 176.300 0.035 0.000 1.128 53 D CA -0.324 53.690 54.000 0.023 0.000 0.884 53 D CB 0.521 41.323 40.800 0.004 0.000 1.194 53 D HN 0.496 nan 8.370 nan 0.000 0.441 54 L N 2.059 123.314 121.223 0.054 0.000 2.584 54 L HA 0.065 3.939 4.340 -0.776 0.000 0.272 54 L C 0.223 177.106 176.870 0.021 0.000 1.195 54 L CA 0.995 55.863 54.840 0.047 0.000 0.920 54 L CB 0.182 42.268 42.059 0.045 0.000 1.173 54 L HN 0.264 nan 8.230 nan 0.000 0.489 55 S N 3.984 119.593 115.700 -0.152 0.000 2.806 55 S HA 0.889 4.893 4.470 -0.776 0.000 0.306 55 S C -1.107 173.299 174.600 -0.324 0.000 1.167 55 S CA -0.477 57.544 58.200 -0.299 0.000 0.847 55 S CB 0.964 63.885 63.200 -0.466 0.000 1.216 55 S HN 0.528 nan 8.310 nan 0.000 0.532 56 F N -0.730 119.041 119.950 -0.299 0.000 2.645 56 F HA 0.799 4.851 4.527 -0.791 0.000 0.310 56 F C -0.292 175.537 175.800 0.049 0.000 1.102 56 F CA -0.919 56.956 58.000 -0.209 0.000 0.952 56 F CB 0.903 39.639 39.000 -0.439 0.000 1.326 56 F HN 0.383 nan 8.300 nan 0.000 0.456 57 S N 0.274 116.144 115.700 0.283 0.000 2.686 57 S HA 0.232 4.236 4.470 -0.776 0.000 0.270 57 S C 1.069 175.636 174.600 -0.056 0.000 1.194 57 S CA -0.680 57.589 58.200 0.116 0.000 0.990 57 S CB 1.494 64.744 63.200 0.084 0.000 1.029 57 S HN 0.607 nan 8.310 nan 0.000 0.560 58 K N 1.163 121.465 120.400 -0.163 0.000 2.152 58 K HA -0.126 3.728 4.320 -0.776 0.000 0.206 58 K C 1.047 177.333 176.600 -0.523 0.000 1.048 58 K CA 1.648 57.734 56.287 -0.336 0.000 0.933 58 K CB -0.950 31.419 32.500 -0.219 0.000 0.721 58 K HN 0.845 nan 8.250 nan 0.000 0.447 59 D N -2.552 117.669 120.400 -0.298 0.000 2.325 59 D HA -0.044 4.130 4.640 -0.776 0.000 0.234 59 D C 0.137 176.386 176.300 -0.085 0.000 1.122 59 D CA -0.187 53.687 54.000 -0.210 0.000 0.850 59 D CB -0.641 40.130 40.800 -0.049 0.000 0.921 59 D HN 0.583 nan 8.370 nan 0.000 0.513 60 W N -0.275 121.001 121.300 -0.040 0.000 1.828 60 W HA -0.300 3.893 4.660 -0.778 0.000 0.253 60 W C 0.370 176.693 176.519 -0.327 0.000 1.019 60 W CA 0.463 57.671 57.345 -0.228 0.000 0.447 60 W CB -2.513 26.753 29.460 -0.324 0.000 2.033 60 W HN 0.218 nan 8.180 nan 0.000 1.268 61 S N 0.705 116.402 115.700 -0.004 0.000 2.565 61 S HA 0.577 4.581 4.470 -0.776 0.000 0.276 61 S C -0.163 174.310 174.600 -0.212 0.000 1.326 61 S CA -0.607 57.562 58.200 -0.052 0.000 1.045 61 S CB 0.822 64.040 63.200 0.029 0.000 0.918 61 S HN 0.067 nan 8.310 nan 0.000 0.505 62 F N 1.945 121.698 119.950 -0.328 0.000 2.370 62 F HA 0.543 4.583 4.527 -0.812 0.000 0.324 62 F C 0.262 175.700 175.800 -0.604 0.000 1.116 62 F CA -0.494 57.166 58.000 -0.567 0.000 1.123 62 F CB 0.804 39.257 39.000 -0.913 0.000 1.238 62 F HN 0.758 nan 8.300 nan 0.000 0.536 63 Y N -0.228 120.047 120.300 -0.041 0.000 2.534 63 Y HA 0.842 4.765 4.550 -1.045 0.000 0.345 63 Y C -2.017 174.053 175.900 0.284 0.000 1.031 63 Y CA -1.834 56.321 58.100 0.091 0.000 1.022 63 Y CB 1.194 39.689 38.460 0.058 0.000 1.292 63 Y HN 0.468 nan 8.280 nan 0.000 0.459 64 L N 3.493 125.034 121.223 0.530 0.000 2.472 64 L HA 0.509 4.383 4.340 -0.776 0.000 0.260 64 L C -1.667 175.536 176.870 0.555 0.000 0.963 64 L CA -1.047 54.073 54.840 0.466 0.000 0.829 64 L CB 2.626 44.942 42.059 0.428 0.000 1.348 64 L HN 0.757 nan 8.230 nan 0.000 0.408 65 L N 2.244 123.750 121.223 0.472 0.000 2.287 65 L HA 0.516 4.390 4.340 -0.776 0.000 0.287 65 L C -1.412 175.661 176.870 0.338 0.000 1.022 65 L CA 0.098 55.223 54.840 0.475 0.000 0.814 65 L CB 0.884 43.169 42.059 0.377 0.000 1.217 65 L HN 0.281 nan 8.230 nan 0.000 0.420 66 Y N 5.668 126.139 120.300 0.284 0.000 2.331 66 Y HA 0.568 4.631 4.550 -0.813 0.000 0.338 66 Y C -0.654 175.343 175.900 0.161 0.000 0.992 66 Y CA -0.154 58.047 58.100 0.168 0.000 1.121 66 Y CB 1.240 39.734 38.460 0.057 0.000 1.184 66 Y HN 0.588 nan 8.280 nan 0.000 0.469 67 Y N -0.291 120.088 120.300 0.133 0.000 2.562 67 Y HA 0.829 4.903 4.550 -0.794 0.000 0.345 67 Y C -0.933 175.029 175.900 0.102 0.000 1.045 67 Y CA -1.330 56.814 58.100 0.075 0.000 1.028 67 Y CB 1.948 40.454 38.460 0.076 0.000 1.297 67 Y HN 0.463 nan 8.280 nan 0.000 0.463 68 T N 1.416 116.077 114.554 0.177 0.000 2.932 68 T HA 0.313 4.197 4.350 -0.776 0.000 0.318 68 T C -1.611 173.060 174.700 -0.048 0.000 1.265 68 T CA -0.842 61.292 62.100 0.057 0.000 1.036 68 T CB 1.202 70.035 68.868 -0.060 0.000 1.209 68 T HN 0.901 nan 8.240 nan 0.000 0.484 69 E N 3.587 123.619 120.200 -0.280 0.000 2.331 69 E HA 0.588 4.472 4.350 -0.776 0.000 0.272 69 E C -0.779 175.738 176.600 -0.137 0.000 1.036 69 E CA -0.596 55.428 56.400 -0.627 0.000 0.864 69 E CB 0.746 29.837 29.700 -1.015 0.000 1.035 69 E HN 0.442 nan 8.360 nan 0.000 0.408 70 F N -1.068 118.640 119.950 -0.404 0.000 2.686 70 F HA 0.520 4.585 4.527 -0.770 0.000 0.311 70 F C -1.566 174.108 175.800 -0.210 0.000 1.128 70 F CA -1.433 56.402 58.000 -0.276 0.000 0.946 70 F CB 1.406 40.173 39.000 -0.389 0.000 1.336 70 F HN 0.210 nan 8.300 nan 0.000 0.457 71 T N 3.255 117.585 114.554 -0.373 0.000 2.864 71 T HA 0.510 4.394 4.350 -0.776 0.000 0.310 71 T C -2.844 171.651 174.700 -0.343 0.000 1.040 71 T CA -1.136 60.714 62.100 -0.418 0.000 0.977 71 T CB 1.119 69.888 68.868 -0.164 0.000 0.976 71 T HN 0.355 nan 8.240 nan 0.000 0.459 72 P HA 0.281 nan 4.420 nan 0.000 0.268 72 P C -0.068 177.282 177.300 0.083 0.000 1.205 72 P CA -0.175 62.883 63.100 -0.070 0.000 0.771 72 P CB 0.495 32.188 31.700 -0.010 0.000 0.858 73 T N -2.425 112.256 114.554 0.212 0.000 2.865 73 T HA 0.295 4.179 4.350 -0.776 0.000 0.294 73 T C 0.911 175.704 174.700 0.156 0.000 1.119 73 T CA -0.746 61.438 62.100 0.141 0.000 1.007 73 T CB 1.640 70.575 68.868 0.111 0.000 1.225 73 T HN 0.383 nan 8.240 nan 0.000 0.515 74 E N 0.400 120.658 120.200 0.097 0.000 2.118 74 E HA -0.170 3.714 4.350 -0.776 0.000 0.195 74 E C 2.320 178.966 176.600 0.077 0.000 0.992 74 E CA 1.745 58.190 56.400 0.075 0.000 0.804 74 E CB -0.358 29.370 29.700 0.046 0.000 0.741 74 E HN 0.749 nan 8.360 nan 0.000 0.458 75 K N 0.960 121.403 120.400 0.072 0.000 2.076 75 K HA -0.038 3.816 4.320 -0.776 0.000 0.204 75 K C 0.805 177.438 176.600 0.055 0.000 1.051 75 K CA 1.332 57.650 56.287 0.052 0.000 0.949 75 K CB -0.468 32.053 32.500 0.035 0.000 0.726 75 K HN 0.125 nan 8.250 nan 0.000 0.443 76 D N 1.545 121.997 120.400 0.086 0.000 2.390 76 D HA 0.187 4.361 4.640 -0.776 0.000 0.249 76 D C -0.706 175.624 176.300 0.050 0.000 1.144 76 D CA 0.172 54.183 54.000 0.018 0.000 0.880 76 D CB 1.062 41.883 40.800 0.035 0.000 1.182 76 D HN 0.488 nan 8.370 nan 0.000 0.451 77 E N 1.493 121.633 120.200 -0.101 0.000 2.171 77 E HA 0.360 4.244 4.350 -0.776 0.000 0.271 77 E C -0.853 175.667 176.600 -0.133 0.000 0.916 77 E CA -0.663 55.751 56.400 0.023 0.000 0.774 77 E CB 1.437 31.157 29.700 0.034 0.000 1.128 77 E HN 0.337 nan 8.360 nan 0.000 0.403 78 Y N 0.662 121.129 120.300 0.278 0.000 2.549 78 Y HA 0.753 4.838 4.550 -0.775 0.000 0.339 78 Y C 0.078 176.081 175.900 0.172 0.000 1.053 78 Y CA -0.785 57.421 58.100 0.177 0.000 1.105 78 Y CB 2.222 40.731 38.460 0.082 0.000 1.258 78 Y HN 0.586 nan 8.280 nan 0.000 0.478 79 A N 0.361 123.317 122.820 0.226 0.000 2.610 79 A HA 0.638 4.492 4.320 -0.776 0.000 0.291 79 A C -1.890 175.735 177.584 0.068 0.000 1.086 79 A CA -0.733 51.393 52.037 0.148 0.000 0.677 79 A CB 1.029 20.088 19.000 0.098 0.000 1.278 79 A HN 0.826 nan 8.150 nan 0.000 0.414 80 c N 0.686 119.315 118.600 0.048 0.000 2.382 80 c HA 0.838 4.942 4.570 -0.776 0.000 0.327 80 c C 0.149 174.222 174.090 -0.028 0.000 1.250 80 c CA -0.436 55.887 56.329 -0.009 0.000 1.707 80 c CB 0.451 42.958 42.510 -0.006 0.000 2.272 80 c HN 0.870 nan 8.230 nan 0.000 0.506 81 R N 4.530 124.989 120.500 -0.069 0.000 2.360 81 R HA 0.734 4.609 4.340 -0.776 0.000 0.318 81 R C -1.727 174.499 176.300 -0.123 0.000 0.950 81 R CA -0.303 55.752 56.100 -0.074 0.000 0.837 81 R CB 1.188 31.450 30.300 -0.063 0.000 1.165 81 R HN 0.652 nan 8.270 nan 0.000 0.458 82 V N 4.401 124.250 119.914 -0.109 0.000 2.540 82 V HA 0.421 4.075 4.120 -0.776 0.000 0.302 82 V C -0.488 175.545 176.094 -0.102 0.000 1.035 82 V CA -0.869 61.344 62.300 -0.145 0.000 0.873 82 V CB 1.837 33.568 31.823 -0.153 0.000 0.992 82 V HN 0.851 nan 8.190 nan 0.000 0.428 83 N N 1.973 120.609 118.700 -0.107 0.000 2.238 83 N HA 0.576 4.850 4.740 -0.776 0.000 0.302 83 N C -1.585 173.914 175.510 -0.017 0.000 1.072 83 N CA -0.586 52.430 53.050 -0.057 0.000 0.792 83 N CB 1.528 39.977 38.487 -0.063 0.000 1.425 83 N HN 0.890 nan 8.380 nan 0.000 0.478 84 H N 2.135 121.141 119.070 -0.107 0.000 3.064 84 H HA 0.074 4.172 4.556 -0.764 0.000 0.352 84 H C 0.043 175.345 175.328 -0.044 0.000 1.260 84 H CA -0.516 55.474 56.048 -0.097 0.000 1.160 84 H CB 1.902 31.591 29.762 -0.122 0.000 1.879 84 H HN 0.389 nan 8.280 nan 0.000 0.544 85 V N 3.153 122.782 119.914 -0.474 0.000 2.453 85 V HA -0.252 3.402 4.120 -0.776 0.000 0.252 85 V C 2.119 178.190 176.094 -0.037 0.000 1.068 85 V CA 3.227 65.386 62.300 -0.235 0.000 1.070 85 V CB -0.647 31.016 31.823 -0.267 0.000 0.664 85 V HN 0.923 nan 8.190 nan 0.000 0.461 86 T N -1.694 112.945 114.554 0.142 0.000 2.962 86 T HA 0.046 3.930 4.350 -0.776 0.000 0.270 86 T C 0.684 175.453 174.700 0.114 0.000 1.088 86 T CA 0.549 62.761 62.100 0.186 0.000 1.127 86 T CB -0.454 68.585 68.868 0.284 0.000 0.883 86 T HN 0.399 nan 8.240 nan 0.000 0.493 87 L N 2.661 123.946 121.223 0.103 0.000 2.265 87 L HA 0.386 4.261 4.340 -0.776 0.000 0.289 87 L C 1.505 178.389 176.870 0.023 0.000 1.033 87 L CA -0.630 54.243 54.840 0.054 0.000 0.814 87 L CB 1.570 43.656 42.059 0.046 0.000 1.203 87 L HN 0.179 nan 8.230 nan 0.000 0.423 88 S N 0.753 116.463 115.700 0.016 0.000 2.489 88 S HA 0.019 4.024 4.470 -0.776 0.000 0.228 88 S C 0.698 175.298 174.600 -0.001 0.000 0.995 88 S CA 0.663 58.866 58.200 0.005 0.000 0.934 88 S CB -0.144 63.060 63.200 0.007 0.000 0.771 88 S HN 0.705 nan 8.310 nan 0.000 0.522 89 Q N 0.972 120.773 119.800 0.001 0.000 2.372 89 Q HA 0.731 4.605 4.340 -0.776 0.000 0.273 89 Q C -3.495 172.500 176.000 -0.008 0.000 1.078 89 Q CA -2.539 53.261 55.803 -0.004 0.000 0.806 89 Q CB 0.331 nan 28.738 nan 0.000 1.332 89 Q HN 0.306 nan 8.270 nan 0.000 0.435 90 P HA 0.208 nan 4.420 nan 0.000 0.267 90 P C -0.893 176.395 177.300 -0.020 0.000 1.205 90 P CA -0.063 63.022 63.100 -0.025 0.000 0.765 90 P CB 0.633 32.314 31.700 -0.032 0.000 0.828 91 K N 3.501 123.886 120.400 -0.024 0.000 2.234 91 K HA 0.378 4.233 4.320 -0.776 0.000 0.277 91 K C -0.732 175.859 176.600 -0.015 0.000 1.038 91 K CA -0.596 55.682 56.287 -0.015 0.000 0.888 91 K CB 0.161 32.653 32.500 -0.014 0.000 1.091 91 K HN 0.307 nan 8.250 nan 0.000 0.467 92 I N 4.644 125.213 120.570 -0.002 0.000 2.321 92 I HA 0.169 3.873 4.170 -0.776 0.000 0.291 92 I C -0.776 175.357 176.117 0.026 0.000 0.998 92 I CA -0.581 60.724 61.300 0.007 0.000 1.227 92 I CB 1.786 39.792 38.000 0.009 0.000 1.368 92 I HN 0.220 nan 8.210 nan 0.000 0.466 93 V N 6.599 126.537 119.914 0.041 0.000 2.378 93 V HA 0.365 4.020 4.120 -0.776 0.000 0.288 93 V C 0.159 176.315 176.094 0.104 0.000 1.016 93 V CA -1.117 61.225 62.300 0.070 0.000 0.840 93 V CB 1.177 33.050 31.823 0.082 0.000 0.994 93 V HN 0.583 nan 8.190 nan 0.000 0.431 94 K N 3.014 123.479 120.400 0.108 0.000 2.295 94 K HA 0.156 4.011 4.320 -0.776 0.000 0.270 94 K C -0.497 176.240 176.600 0.228 0.000 1.011 94 K CA -0.338 56.038 56.287 0.148 0.000 0.953 94 K CB 0.962 33.521 32.500 0.099 0.000 0.956 94 K HN 0.690 nan 8.250 nan 0.000 0.477 95 W N 4.106 125.464 121.300 0.096 0.000 2.356 95 W HA 0.063 4.256 4.660 -0.779 0.000 0.311 95 W C -0.573 176.019 176.519 0.122 0.000 1.328 95 W CA -0.222 57.192 57.345 0.115 0.000 1.251 95 W CB 0.404 29.943 29.460 0.131 0.000 1.280 95 W HN 0.410 nan 8.180 nan 0.000 0.524 96 D N 5.874 126.060 120.400 -0.356 0.000 2.425 96 D HA 0.152 4.327 4.640 -0.776 0.000 0.240 96 D C 1.305 177.186 176.300 -0.697 0.000 1.080 96 D CA -0.531 53.182 54.000 -0.478 0.000 0.836 96 D CB 1.260 41.962 40.800 -0.163 0.000 1.125 96 D HN 0.681 nan 8.370 nan 0.000 0.525 97 R N 2.266 122.217 120.500 -0.916 0.000 2.237 97 R HA -0.016 3.858 4.340 -0.776 0.000 0.219 97 R C -0.018 176.199 176.300 -0.138 0.000 1.080 97 R CA 0.800 56.557 56.100 -0.573 0.000 0.995 97 R CB 0.136 30.126 30.300 -0.517 0.000 0.875 97 R HN 0.186 nan 8.270 nan 0.000 0.462 98 D N 0.183 120.500 120.400 -0.138 0.000 2.328 98 D HA 0.174 4.348 4.640 -0.776 0.000 0.221 98 D C 0.514 176.809 176.300 -0.008 0.000 1.072 98 D CA 0.517 54.490 54.000 -0.045 0.000 0.850 98 D CB 0.350 41.119 40.800 -0.052 0.000 0.922 98 D HN 0.298 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.605 119.600 0.008 0.000 2.572 99 M HA 0.000 4.014 4.480 -0.776 0.000 0.227 99 M CA 0.000 55.330 55.300 0.050 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411