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 3gw2_1_A DATA FIRST_RESID 7 DATA SEQUENCE RKAALLDQVA RVGKALANGR RLQILDLLAQ GERAVEAIAT ATGXNLTTAS DATA SEQUENCE ANLQALKSGG LVEARREGTR QYYRIAGEDV ARLFALVQVV ADE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.302 176.300 0.003 0.000 0.893 7 R CA 0.000 56.102 56.100 0.003 0.000 0.921 7 R CB 0.000 30.302 30.300 0.003 0.000 0.687 8 K N 0.402 120.804 120.400 0.004 0.000 2.211 8 K HA 0.275 4.595 4.320 -0.000 0.000 0.201 8 K C 0.789 177.391 176.600 0.004 0.000 1.052 8 K CA 1.102 57.391 56.287 0.004 0.000 0.973 8 K CB 0.319 32.821 32.500 0.004 0.000 0.766 8 K HN 0.562 nan 8.250 nan 0.000 0.466 9 A N 0.795 123.617 122.820 0.004 0.000 2.346 9 A HA 0.491 4.811 4.320 -0.000 0.000 0.252 9 A C 0.433 178.020 177.584 0.004 0.000 1.089 9 A CA 0.120 52.159 52.037 0.004 0.000 0.797 9 A CB 0.325 19.327 19.000 0.004 0.000 1.047 9 A HN 0.293 nan 8.150 nan 0.000 0.494 10 A N 0.860 123.683 122.820 0.004 0.000 2.734 10 A HA 0.369 4.689 4.320 -0.000 0.000 0.279 10 A C 1.146 178.734 177.584 0.005 0.000 1.386 10 A CA -0.099 51.941 52.037 0.004 0.000 0.987 10 A CB -0.772 18.230 19.000 0.004 0.000 1.041 10 A HN 1.005 nan 8.150 nan 0.000 0.569 11 L N -0.659 120.567 121.223 0.006 0.000 2.093 11 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 11 L C 2.022 178.896 176.870 0.007 0.000 1.085 11 L CA 1.730 56.574 54.840 0.006 0.000 0.755 11 L CB -0.266 41.797 42.059 0.006 0.000 0.904 11 L HN 0.532 nan 8.230 nan 0.000 0.435 12 L N -1.078 120.149 121.223 0.007 0.000 2.156 12 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 12 L C 2.058 178.932 176.870 0.007 0.000 1.095 12 L CA 0.867 55.712 54.840 0.007 0.000 0.770 12 L CB -0.776 41.286 42.059 0.006 0.000 0.914 12 L HN 0.269 nan 8.230 nan 0.000 0.439 13 D N -0.163 120.240 120.400 0.006 0.000 2.178 13 D HA -0.212 4.428 4.640 -0.000 0.000 0.202 13 D C 2.146 178.450 176.300 0.007 0.000 0.974 13 D CA 1.123 55.127 54.000 0.006 0.000 0.841 13 D CB 0.142 40.945 40.800 0.005 0.000 0.953 13 D HN 0.258 nan 8.370 nan 0.000 0.478 14 Q N 0.669 120.473 119.800 0.007 0.000 2.187 14 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 14 Q C 1.998 178.003 176.000 0.009 0.000 0.957 14 Q CA 0.693 56.501 55.803 0.008 0.000 0.857 14 Q CB -0.130 28.613 28.738 0.008 0.000 0.929 14 Q HN 0.020 nan 8.270 nan 0.000 0.453 15 V N 0.871 120.791 119.914 0.010 0.000 2.407 15 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 15 V C 2.286 178.387 176.094 0.011 0.000 1.055 15 V CA 1.711 64.019 62.300 0.012 0.000 1.049 15 V CB -1.265 30.565 31.823 0.012 0.000 0.662 15 V HN 0.512 nan 8.190 nan 0.000 0.455 16 A N 0.099 122.925 122.820 0.009 0.000 1.908 16 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 16 A C 2.375 179.964 177.584 0.008 0.000 1.181 16 A CA 1.974 54.016 52.037 0.008 0.000 0.627 16 A CB -0.495 18.509 19.000 0.007 0.000 0.818 16 A HN 0.535 nan 8.150 nan 0.000 0.445 17 R N -0.740 119.764 120.500 0.008 0.000 2.092 17 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 17 R C 2.031 178.336 176.300 0.007 0.000 1.119 17 R CA 1.330 57.434 56.100 0.007 0.000 0.970 17 R CB -0.592 29.712 30.300 0.007 0.000 0.864 17 R HN 0.409 nan 8.270 nan 0.000 0.440 18 V N 0.452 120.372 119.914 0.010 0.000 2.255 18 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 18 V C 2.453 178.555 176.094 0.013 0.000 1.051 18 V CA 2.208 64.515 62.300 0.012 0.000 1.018 18 V CB -1.089 30.744 31.823 0.017 0.000 0.641 18 V HN 0.541 nan 8.190 nan 0.000 0.445 19 G N -0.465 108.344 108.800 0.015 0.000 2.446 19 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 19 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 19 G C 1.635 176.542 174.900 0.012 0.000 1.168 19 G CA 1.219 46.329 45.100 0.016 0.000 0.771 19 G HN 0.510 nan 8.290 nan 0.000 0.551 20 K N 0.556 120.960 120.400 0.007 0.000 2.032 20 K HA -0.017 4.302 4.320 -0.000 0.000 0.209 20 K C 2.786 179.385 176.600 -0.002 0.000 1.048 20 K CA 1.433 57.722 56.287 0.003 0.000 0.927 20 K CB -0.364 32.137 32.500 0.002 0.000 0.712 20 K HN 0.212 nan 8.250 nan 0.000 0.441 21 A N 0.880 123.698 122.820 -0.004 0.000 1.940 21 A HA -0.119 4.200 4.320 -0.000 0.000 0.219 21 A C 2.008 179.582 177.584 -0.018 0.000 1.176 21 A CA 1.340 53.368 52.037 -0.015 0.000 0.631 21 A CB -0.491 18.499 19.000 -0.017 0.000 0.814 21 A HN 0.356 nan 8.150 nan 0.000 0.446 22 L N -0.990 120.233 121.223 -0.001 0.000 2.492 22 L HA 0.052 4.392 4.340 -0.000 0.000 0.223 22 L C 2.102 178.985 176.870 0.021 0.000 1.132 22 L CA 0.425 55.275 54.840 0.015 0.000 0.850 22 L CB -0.138 41.947 42.059 0.044 0.000 0.966 22 L HN 0.377 nan 8.230 nan 0.000 0.454 23 A N 0.166 122.992 122.820 0.011 0.000 2.416 23 A HA 0.056 4.376 4.320 -0.000 0.000 0.252 23 A C 0.309 177.897 177.584 0.007 0.000 1.353 23 A CA 0.170 52.214 52.037 0.012 0.000 0.996 23 A CB -0.677 18.328 19.000 0.008 0.000 0.961 23 A HN 0.361 nan 8.150 nan 0.000 0.523 24 N N -0.617 118.087 118.700 0.006 0.000 2.519 24 N HA 0.206 4.945 4.740 -0.000 0.000 0.291 24 N C 0.923 176.439 175.510 0.009 0.000 1.107 24 N CA 0.440 53.491 53.050 0.002 0.000 0.904 24 N CB 1.568 40.048 38.487 -0.011 0.000 1.500 24 N HN 0.048 nan 8.380 nan 0.000 0.510 25 G N 2.446 111.255 108.800 0.015 0.000 2.422 25 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.218 25 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.218 25 G C 1.292 176.206 174.900 0.022 0.000 1.146 25 G CA 0.463 45.579 45.100 0.026 0.000 0.769 25 G HN 0.614 nan 8.290 nan 0.000 0.547 26 R N 0.197 120.701 120.500 0.006 0.000 2.090 26 R HA 0.044 4.383 4.340 -0.000 0.000 0.228 26 R C 2.594 178.884 176.300 -0.016 0.000 1.110 26 R CA 1.019 57.117 56.100 -0.002 0.000 0.973 26 R CB -0.214 30.081 30.300 -0.009 0.000 0.869 26 R HN 0.337 nan 8.270 nan 0.000 0.440 27 R N 0.268 120.752 120.500 -0.026 0.000 2.127 27 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 27 R C 1.664 177.924 176.300 -0.067 0.000 1.134 27 R CA 1.119 57.188 56.100 -0.052 0.000 0.975 27 R CB -0.138 30.130 30.300 -0.053 0.000 0.865 27 R HN 0.123 nan 8.270 nan 0.000 0.447 28 L N 1.232 122.438 121.223 -0.030 0.000 2.275 28 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 28 L C 2.154 179.024 176.870 0.001 0.000 1.119 28 L CA 1.542 56.368 54.840 -0.024 0.000 0.790 28 L CB -0.765 41.369 42.059 0.124 0.000 0.919 28 L HN 0.278 nan 8.230 nan 0.000 0.443 29 Q N -0.641 119.169 119.800 0.017 0.000 2.135 29 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 29 Q C 2.323 178.314 176.000 -0.016 0.000 0.981 29 Q CA 1.490 57.308 55.803 0.025 0.000 0.856 29 Q CB -0.225 28.521 28.738 0.012 0.000 0.902 29 Q HN 0.486 nan 8.270 nan 0.000 0.425 30 I N 0.644 121.175 120.570 -0.065 0.000 2.194 30 I HA -0.327 3.842 4.170 -0.000 0.000 0.246 30 I C 2.184 178.229 176.117 -0.121 0.000 1.093 30 I CA 1.208 62.452 61.300 -0.093 0.000 1.355 30 I CB -0.301 37.622 38.000 -0.128 0.000 1.046 30 I HN 0.227 nan 8.210 nan 0.000 0.413 31 L N -0.087 120.997 121.223 -0.232 0.000 2.046 31 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 31 L C 2.256 179.027 176.870 -0.165 0.000 1.077 31 L CA 1.298 55.892 54.840 -0.409 0.000 0.747 31 L CB -0.695 40.701 42.059 -1.105 0.000 0.896 31 L HN 0.287 nan 8.230 nan 0.000 0.432 32 D N 0.064 120.494 120.400 0.051 0.000 2.144 32 D HA -0.182 4.457 4.640 -0.000 0.000 0.199 32 D C 2.130 178.491 176.300 0.102 0.000 0.984 32 D CA 1.158 55.292 54.000 0.222 0.000 0.834 32 D CB 0.118 41.053 40.800 0.225 0.000 0.955 32 D HN 0.149 nan 8.370 nan 0.000 0.465 33 L N 0.591 121.841 121.223 0.044 0.000 2.056 33 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 33 L C 2.150 179.039 176.870 0.032 0.000 1.078 33 L CA 1.250 56.108 54.840 0.031 0.000 0.749 33 L CB -0.253 41.811 42.059 0.010 0.000 0.901 33 L HN -0.005 nan 8.230 nan 0.000 0.433 34 L N -0.438 120.795 121.223 0.017 0.000 2.554 34 L HA 0.143 4.482 4.340 -0.000 0.000 0.226 34 L C 0.846 177.741 176.870 0.042 0.000 1.137 34 L CA 0.220 55.078 54.840 0.029 0.000 0.863 34 L CB -0.519 41.548 42.059 0.015 0.000 0.985 34 L HN 0.260 nan 8.230 nan 0.000 0.451 35 A N 0.489 123.345 122.820 0.060 0.000 2.412 35 A HA 0.502 4.822 4.320 -0.000 0.000 0.334 35 A C -0.410 177.222 177.584 0.080 0.000 1.419 35 A CA -0.204 51.886 52.037 0.087 0.000 0.930 35 A CB 0.456 19.554 19.000 0.163 0.000 1.149 35 A HN 0.178 nan 8.150 nan 0.000 0.515 36 Q N 1.218 121.053 119.800 0.059 0.000 2.345 36 Q HA 0.705 5.044 4.340 -0.000 0.000 0.268 36 Q C -0.335 175.691 176.000 0.043 0.000 1.054 36 Q CA 0.421 56.254 55.803 0.050 0.000 0.835 36 Q CB 2.050 30.815 28.738 0.045 0.000 1.339 36 Q HN 1.641 nan 8.270 nan 0.000 0.447 37 G N 2.426 111.252 108.800 0.043 0.000 2.677 37 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.321 37 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.321 37 G C -1.302 173.634 174.900 0.059 0.000 1.449 37 G CA -0.473 44.653 45.100 0.043 0.000 1.064 37 G HN 0.751 nan 8.290 nan 0.000 0.627 38 E N 2.373 122.612 120.200 0.065 0.000 2.442 38 E HA 0.366 4.716 4.350 -0.000 0.000 0.262 38 E C 0.013 176.704 176.600 0.153 0.000 1.004 38 E CA 0.103 56.566 56.400 0.106 0.000 0.928 38 E CB 0.605 30.358 29.700 0.089 0.000 0.937 38 E HN 0.533 nan 8.360 nan 0.000 0.446 39 R N 1.897 122.513 120.500 0.192 0.000 2.771 39 R HA 0.515 4.855 4.340 -0.000 0.000 0.274 39 R C -0.880 175.524 176.300 0.175 0.000 0.987 39 R CA -0.802 55.414 56.100 0.193 0.000 0.908 39 R CB 1.846 32.205 30.300 0.099 0.000 1.213 39 R HN 0.638 nan 8.270 nan 0.000 0.468 40 A N 1.106 123.943 122.820 0.028 0.000 2.386 40 A HA 0.227 4.546 4.320 -0.000 0.000 0.248 40 A C 1.409 178.927 177.584 -0.110 0.000 1.082 40 A CA -0.469 51.390 52.037 -0.298 0.000 0.789 40 A CB 0.420 19.123 19.000 -0.495 0.000 1.025 40 A HN 0.541 nan 8.150 nan 0.000 0.490 41 V N 1.430 121.289 119.914 -0.092 0.000 2.282 41 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 41 V C 2.440 178.492 176.094 -0.071 0.000 1.057 41 V CA 2.539 64.806 62.300 -0.056 0.000 1.032 41 V CB -1.065 30.744 31.823 -0.024 0.000 0.645 41 V HN 1.058 nan 8.190 nan 0.000 0.447 42 E N -0.183 119.969 120.200 -0.080 0.000 2.058 42 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 42 E C 2.316 178.890 176.600 -0.043 0.000 0.997 42 E CA 1.536 57.901 56.400 -0.058 0.000 0.801 42 E CB -0.237 29.428 29.700 -0.059 0.000 0.746 42 E HN 0.597 nan 8.360 nan 0.000 0.450 43 A N 0.794 123.590 122.820 -0.041 0.000 1.902 43 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 43 A C 2.118 179.691 177.584 -0.018 0.000 1.181 43 A CA 1.145 53.172 52.037 -0.017 0.000 0.623 43 A CB -0.541 18.461 19.000 0.005 0.000 0.818 43 A HN 0.235 nan 8.150 nan 0.000 0.443 44 I N -0.250 120.303 120.570 -0.029 0.000 2.226 44 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 44 I C 2.957 179.046 176.117 -0.047 0.000 1.100 44 I CA 0.997 62.273 61.300 -0.040 0.000 1.374 44 I CB -0.312 37.648 38.000 -0.068 0.000 1.057 44 I HN 0.354 nan 8.210 nan 0.000 0.413 45 A N 0.379 123.168 122.820 -0.052 0.000 1.877 45 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 45 A C 2.403 179.969 177.584 -0.031 0.000 1.186 45 A CA 2.509 54.518 52.037 -0.046 0.000 0.620 45 A CB -1.136 17.836 19.000 -0.046 0.000 0.822 45 A HN 0.373 nan 8.150 nan 0.000 0.443 46 T N 0.288 114.827 114.554 -0.025 0.000 2.746 46 T HA -0.001 4.348 4.350 -0.000 0.000 0.267 46 T C 2.209 176.902 174.700 -0.012 0.000 1.039 46 T CA 1.578 63.669 62.100 -0.016 0.000 1.142 46 T CB -0.451 68.410 68.868 -0.012 0.000 0.866 46 T HN 0.590 nan 8.240 nan 0.000 0.444 47 A N 1.644 124.458 122.820 -0.011 0.000 1.933 47 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 47 A C 2.459 180.038 177.584 -0.007 0.000 1.175 47 A CA 1.989 54.023 52.037 -0.005 0.000 0.628 47 A CB -0.877 18.122 19.000 -0.001 0.000 0.814 47 A HN 0.613 nan 8.150 nan 0.000 0.444 48 T N -3.814 110.731 114.554 -0.016 0.000 3.086 48 T HA 0.452 4.802 4.350 -0.000 0.000 0.250 48 T C 1.093 175.783 174.700 -0.016 0.000 1.074 48 T CA 0.929 63.019 62.100 -0.016 0.000 0.988 48 T CB -0.437 68.415 68.868 -0.027 0.000 0.988 48 T HN 1.842 nan 8.240 nan 0.000 0.530 52 L N 0.377 121.582 121.223 -0.030 0.000 2.079 52 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 52 L C 2.020 178.869 176.870 -0.036 0.000 1.081 52 L CA 2.076 56.895 54.840 -0.034 0.000 0.752 52 L CB -1.448 40.594 42.059 -0.028 0.000 0.896 52 L HN 0.915 nan 8.230 nan 0.000 0.433 53 T N -1.638 112.899 114.554 -0.029 0.000 2.737 53 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 53 T C 1.807 176.486 174.700 -0.035 0.000 1.038 53 T CA 1.834 63.918 62.100 -0.027 0.000 1.144 53 T CB -0.373 68.483 68.868 -0.020 0.000 0.866 53 T HN 0.337 nan 8.240 nan 0.000 0.434 54 T N 2.163 116.696 114.554 -0.036 0.000 2.684 54 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 54 T C 2.414 177.077 174.700 -0.060 0.000 1.036 54 T CA 1.292 63.367 62.100 -0.042 0.000 1.148 54 T CB -0.649 68.198 68.868 -0.035 0.000 0.863 54 T HN 0.437 nan 8.240 nan 0.000 0.436 55 A N 1.006 123.785 122.820 -0.069 0.000 1.883 55 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 55 A C 2.586 180.089 177.584 -0.136 0.000 1.186 55 A CA 2.271 54.248 52.037 -0.101 0.000 0.624 55 A CB -1.137 17.806 19.000 -0.095 0.000 0.822 55 A HN 0.468 nan 8.150 nan 0.000 0.444 56 S N -0.570 115.069 115.700 -0.103 0.000 2.368 56 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 56 S C 2.180 176.727 174.600 -0.087 0.000 1.029 56 S CA 1.496 59.636 58.200 -0.100 0.000 0.988 56 S CB -0.516 62.659 63.200 -0.042 0.000 0.838 56 S HN 0.834 nan 8.310 nan 0.000 0.462 57 A N 2.266 125.047 122.820 -0.064 0.000 1.883 57 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 57 A C 2.098 179.640 177.584 -0.069 0.000 1.186 57 A CA 1.865 53.871 52.037 -0.051 0.000 0.624 57 A CB -0.952 18.025 19.000 -0.038 0.000 0.822 57 A HN 0.624 nan 8.150 nan 0.000 0.444 58 N N -0.095 118.551 118.700 -0.091 0.000 2.188 58 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 58 N C 1.697 177.119 175.510 -0.147 0.000 1.018 58 N CA 1.240 54.229 53.050 -0.102 0.000 0.858 58 N CB -0.427 37.999 38.487 -0.101 0.000 0.989 58 N HN 0.507 nan 8.380 nan 0.000 0.426 59 L N 0.872 121.953 121.223 -0.236 0.000 2.046 59 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 59 L C 2.379 179.139 176.870 -0.184 0.000 1.077 59 L CA 1.052 55.653 54.840 -0.399 0.000 0.747 59 L CB -0.311 41.207 42.059 -0.901 0.000 0.896 59 L HN 0.044 nan 8.230 nan 0.000 0.432 60 Q N -0.206 119.545 119.800 -0.082 0.000 2.096 60 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 60 Q C 2.351 178.351 176.000 0.001 0.000 0.982 60 Q CA 2.040 57.850 55.803 0.012 0.000 0.850 60 Q CB -0.491 28.254 28.738 0.011 0.000 0.901 60 Q HN 0.519 nan 8.270 nan 0.000 0.422 61 A N -0.059 122.743 122.820 -0.030 0.000 1.902 61 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 61 A C 2.059 179.629 177.584 -0.023 0.000 1.181 61 A CA 1.347 53.369 52.037 -0.025 0.000 0.623 61 A CB -0.775 18.204 19.000 -0.035 0.000 0.818 61 A HN 0.382 nan 8.150 nan 0.000 0.443 62 L N -0.803 120.395 121.223 -0.043 0.000 2.046 62 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 62 L C 2.656 179.531 176.870 0.009 0.000 1.077 62 L CA 1.945 56.763 54.840 -0.037 0.000 0.747 62 L CB -0.431 41.584 42.059 -0.075 0.000 0.896 62 L HN 0.430 nan 8.230 nan 0.000 0.432 63 K N -0.104 120.326 120.400 0.051 0.000 2.057 63 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 63 K C 2.208 178.835 176.600 0.045 0.000 1.049 63 K CA 1.601 57.940 56.287 0.086 0.000 0.931 63 K CB 0.049 32.643 32.500 0.156 0.000 0.714 63 K HN 0.160 nan 8.250 nan 0.000 0.440 64 S N -0.199 115.520 115.700 0.031 0.000 2.419 64 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 64 S C 1.650 176.258 174.600 0.013 0.000 1.016 64 S CA 1.142 59.354 58.200 0.019 0.000 0.974 64 S CB 0.022 63.230 63.200 0.013 0.000 0.786 64 S HN 0.566 nan 8.310 nan 0.000 0.492 65 G N -0.059 108.747 108.800 0.010 0.000 2.985 65 G HA2 0.399 4.359 3.960 -0.000 0.000 0.209 65 G HA3 0.399 4.359 3.960 -0.000 0.000 0.209 65 G C 0.946 175.851 174.900 0.009 0.000 1.165 65 G CA 0.186 45.291 45.100 0.007 0.000 0.776 65 G HN 0.736 nan 8.290 nan 0.000 0.541 66 G N -0.057 108.752 108.800 0.015 0.000 2.143 66 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.248 66 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.248 66 G C 1.067 175.977 174.900 0.015 0.000 0.991 66 G CA 0.557 45.666 45.100 0.016 0.000 0.689 66 G HN 0.449 nan 8.290 nan 0.000 0.522 67 L N -0.676 120.553 121.223 0.010 0.000 2.416 67 L HA 0.329 4.669 4.340 -0.000 0.000 0.216 67 L C 1.351 178.223 176.870 0.004 0.000 1.098 67 L CA 1.030 55.867 54.840 -0.006 0.000 0.840 67 L CB 0.132 42.167 42.059 -0.039 0.000 0.981 67 L HN 0.430 nan 8.230 nan 0.000 0.462 68 V N -4.208 115.731 119.914 0.042 0.000 3.040 68 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 68 V C -0.847 175.304 176.094 0.094 0.000 1.115 68 V CA -0.861 61.495 62.300 0.092 0.000 0.998 68 V CB 2.504 34.435 31.823 0.181 0.000 1.042 68 V HN -0.028 nan 8.190 nan 0.000 0.433 69 E N 1.025 121.262 120.200 0.063 0.000 2.320 69 E HA 0.833 5.183 4.350 -0.000 0.000 0.264 69 E C -0.700 175.801 176.600 -0.165 0.000 0.923 69 E CA -0.929 55.457 56.400 -0.024 0.000 0.796 69 E CB 2.585 32.269 29.700 -0.026 0.000 1.262 69 E HN 1.172 nan 8.360 nan 0.000 0.428 70 A N 1.562 124.201 122.820 -0.302 0.000 2.435 70 A HA 0.744 5.064 4.320 -0.000 0.000 0.304 70 A C -0.837 176.589 177.584 -0.263 0.000 1.064 70 A CA -0.809 50.894 52.037 -0.557 0.000 0.727 70 A CB 1.397 19.815 19.000 -0.971 0.000 1.284 70 A HN 0.683 nan 8.150 nan 0.000 0.415 71 R N 0.427 120.816 120.500 -0.185 0.000 2.725 71 R HA 0.796 5.135 4.340 -0.000 0.000 0.277 71 R C -0.918 175.383 176.300 0.002 0.000 0.987 71 R CA -0.946 55.115 56.100 -0.066 0.000 0.901 71 R CB 1.659 31.944 30.300 -0.026 0.000 1.207 71 R HN 0.574 nan 8.270 nan 0.000 0.463 72 R N 1.209 121.716 120.500 0.011 0.000 2.255 72 R HA 0.206 4.546 4.340 -0.000 0.000 0.326 72 R C -1.149 175.200 176.300 0.082 0.000 0.986 72 R CA -0.280 55.844 56.100 0.041 0.000 0.847 72 R CB 1.301 31.606 30.300 0.007 0.000 1.111 72 R HN 0.846 nan 8.270 nan 0.000 0.452 73 E N 4.020 124.313 120.200 0.155 0.000 2.325 73 E HA 0.373 4.723 4.350 -0.000 0.000 0.248 73 E C -0.138 176.541 176.600 0.131 0.000 0.912 73 E CA 0.039 56.529 56.400 0.149 0.000 0.782 73 E CB 0.715 30.530 29.700 0.191 0.000 1.264 73 E HN 0.882 nan 8.360 nan 0.000 0.417 74 G N 2.737 111.579 108.800 0.070 0.000 2.536 74 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.280 74 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.280 74 G C 0.789 175.710 174.900 0.036 0.000 1.152 74 G CA 0.332 45.462 45.100 0.050 0.000 0.970 74 G HN 0.549 nan 8.290 nan 0.000 0.549 75 T N 1.883 116.454 114.554 0.028 0.000 3.169 75 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 75 T C 1.039 175.733 174.700 -0.011 0.000 1.111 75 T CA 1.173 63.279 62.100 0.009 0.000 1.010 75 T CB -0.348 68.523 68.868 0.005 0.000 0.984 75 T HN 0.563 nan 8.240 nan 0.000 0.537 76 R N 0.812 121.305 120.500 -0.012 0.000 2.828 76 R HA 0.589 4.929 4.340 -0.000 0.000 0.264 76 R C -0.756 175.479 176.300 -0.109 0.000 1.022 76 R CA -0.798 55.237 56.100 -0.108 0.000 1.021 76 R CB 1.472 31.651 30.300 -0.203 0.000 1.163 76 R HN 0.233 nan 8.270 nan 0.000 0.494 77 Q N 1.269 120.940 119.800 -0.215 0.000 2.337 77 Q HA 0.348 4.688 4.340 -0.000 0.000 0.270 77 Q C -1.731 174.124 176.000 -0.243 0.000 1.043 77 Q CA -0.587 55.142 55.803 -0.123 0.000 0.794 77 Q CB 1.900 30.632 28.738 -0.011 0.000 1.281 77 Q HN 0.507 nan 8.270 nan 0.000 0.446 78 Y N 1.637 121.918 120.300 -0.031 0.000 2.352 78 Y HA 0.402 4.952 4.550 -0.000 0.000 0.339 78 Y C -0.926 174.929 175.900 -0.075 0.000 0.992 78 Y CA -0.535 57.570 58.100 0.009 0.000 1.100 78 Y CB 1.203 39.657 38.460 -0.009 0.000 1.192 78 Y HN 0.527 nan 8.280 nan 0.000 0.458 79 Y N 2.689 123.051 120.300 0.103 0.000 2.446 79 Y HA 0.711 5.261 4.550 -0.000 0.000 0.338 79 Y C -0.389 175.542 175.900 0.052 0.000 1.055 79 Y CA -0.983 57.148 58.100 0.052 0.000 1.101 79 Y CB 1.712 40.175 38.460 0.006 0.000 1.221 79 Y HN 0.568 nan 8.280 nan 0.000 0.460 80 R N 0.849 121.450 120.500 0.168 0.000 2.739 80 R HA 0.531 4.870 4.340 -0.000 0.000 0.271 80 R C -1.667 174.680 176.300 0.079 0.000 1.010 80 R CA -0.991 55.172 56.100 0.105 0.000 0.897 80 R CB 0.452 30.790 30.300 0.064 0.000 1.236 80 R HN 0.597 nan 8.270 nan 0.000 0.466 81 I N 2.143 122.741 120.570 0.048 0.000 2.821 81 I HA -0.077 4.092 4.170 -0.000 0.000 0.294 81 I C 1.349 177.482 176.117 0.028 0.000 1.210 81 I CA 0.655 61.970 61.300 0.025 0.000 1.430 81 I CB 1.040 39.051 38.000 0.018 0.000 1.356 81 I HN 0.988 nan 8.210 nan 0.000 0.563 82 A N 5.367 128.201 122.820 0.024 0.000 1.969 82 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 82 A C 1.099 178.693 177.584 0.018 0.000 1.169 82 A CA 1.546 53.596 52.037 0.020 0.000 0.635 82 A CB -0.315 18.697 19.000 0.019 0.000 0.810 82 A HN 0.920 nan 8.150 nan 0.000 0.445 83 G N -2.280 106.534 108.800 0.022 0.000 2.488 83 G HA2 0.376 4.336 3.960 -0.000 0.000 0.301 83 G HA3 0.376 4.336 3.960 -0.000 0.000 0.301 83 G C 0.053 174.971 174.900 0.029 0.000 1.339 83 G CA 0.377 45.490 45.100 0.022 0.000 0.803 83 G HN 0.012 nan 8.290 nan 0.000 0.482 84 E N -0.295 119.921 120.200 0.027 0.000 2.085 84 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 84 E C 1.644 178.266 176.600 0.037 0.000 0.994 84 E CA 2.391 58.810 56.400 0.032 0.000 0.801 84 E CB -0.061 29.654 29.700 0.024 0.000 0.743 84 E HN 0.369 nan 8.360 nan 0.000 0.453 85 D N -0.341 120.077 120.400 0.031 0.000 2.158 85 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 85 D C 1.980 178.307 176.300 0.046 0.000 0.995 85 D CA 1.377 55.397 54.000 0.033 0.000 0.846 85 D CB -0.231 40.584 40.800 0.026 0.000 0.941 85 D HN 0.163 nan 8.370 nan 0.000 0.456 86 V N 1.083 121.025 119.914 0.047 0.000 2.427 86 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 86 V C 2.480 178.633 176.094 0.100 0.000 1.051 86 V CA 1.652 63.987 62.300 0.058 0.000 1.048 86 V CB -0.733 31.111 31.823 0.034 0.000 0.666 86 V HN 0.189 nan 8.190 nan 0.000 0.456 87 A N 0.130 123.006 122.820 0.093 0.000 1.898 87 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 87 A C 2.385 180.039 177.584 0.117 0.000 1.181 87 A CA 1.649 53.762 52.037 0.127 0.000 0.620 87 A CB -0.468 18.586 19.000 0.089 0.000 0.819 87 A HN 0.493 nan 8.150 nan 0.000 0.442 88 R N -1.062 119.484 120.500 0.075 0.000 2.081 88 R HA -0.130 4.209 4.340 -0.000 0.000 0.235 88 R C 2.140 178.478 176.300 0.064 0.000 1.131 88 R CA 1.469 57.601 56.100 0.054 0.000 0.960 88 R CB -0.638 29.684 30.300 0.036 0.000 0.856 88 R HN 0.512 nan 8.270 nan 0.000 0.436 89 L N 0.243 121.518 121.223 0.087 0.000 2.017 89 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 89 L C 2.051 179.010 176.870 0.149 0.000 1.073 89 L CA 1.665 56.563 54.840 0.097 0.000 0.745 89 L CB -0.546 41.568 42.059 0.091 0.000 0.894 89 L HN 0.033 nan 8.230 nan 0.000 0.432 90 F N 0.356 120.310 119.950 0.008 0.000 2.186 90 F HA -0.016 4.510 4.527 -0.001 0.000 0.299 90 F C 2.244 178.048 175.800 0.006 0.000 1.090 90 F CA 0.958 58.962 58.000 0.007 0.000 1.307 90 F CB -0.817 38.188 39.000 0.008 0.000 1.019 90 F HN 0.175 nan 8.300 nan 0.000 0.489 91 A N 0.295 123.069 122.820 -0.076 0.000 1.877 91 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 91 A C 2.125 179.631 177.584 -0.130 0.000 1.186 91 A CA 1.732 53.667 52.037 -0.169 0.000 0.620 91 A CB -1.298 17.663 19.000 -0.065 0.000 0.822 91 A HN 0.436 nan 8.150 nan 0.000 0.443 92 L N -0.498 120.695 121.223 -0.050 0.000 2.141 92 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 92 L C 2.330 179.179 176.870 -0.035 0.000 1.094 92 L CA 1.764 56.585 54.840 -0.032 0.000 0.763 92 L CB -0.440 41.617 42.059 -0.003 0.000 0.908 92 L HN 0.163 nan 8.230 nan 0.000 0.437 93 V N -0.672 119.227 119.914 -0.024 0.000 2.515 93 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 93 V C 2.396 178.458 176.094 -0.053 0.000 1.058 93 V CA 1.851 64.146 62.300 -0.008 0.000 1.064 93 V CB -0.155 31.703 31.823 0.058 0.000 0.675 93 V HN 0.660 nan 8.190 nan 0.000 0.461 94 Q N -0.992 118.724 119.800 -0.139 0.000 2.167 94 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 94 Q C 2.220 178.160 176.000 -0.100 0.000 0.970 94 Q CA 1.722 57.429 55.803 -0.160 0.000 0.855 94 Q CB -0.130 28.433 28.738 -0.292 0.000 0.911 94 Q HN 0.592 nan 8.270 nan 0.000 0.438 95 V N 0.041 119.903 119.914 -0.085 0.000 2.307 95 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 95 V C 2.194 178.266 176.094 -0.037 0.000 1.045 95 V CA 1.342 63.609 62.300 -0.055 0.000 1.024 95 V CB -0.393 31.402 31.823 -0.045 0.000 0.651 95 V HN 0.177 nan 8.190 nan 0.000 0.449 96 V N 0.279 120.176 119.914 -0.030 0.000 2.295 96 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 96 V C 2.703 178.788 176.094 -0.015 0.000 1.049 96 V CA 2.133 64.423 62.300 -0.016 0.000 1.024 96 V CB -1.079 30.740 31.823 -0.007 0.000 0.648 96 V HN 0.565 nan 8.190 nan 0.000 0.447 97 A N -0.114 122.694 122.820 -0.019 0.000 1.858 97 A HA -0.320 4.000 4.320 -0.000 0.000 0.216 97 A C 2.041 179.614 177.584 -0.019 0.000 1.190 97 A CA 2.249 54.277 52.037 -0.015 0.000 0.617 97 A CB -0.877 18.113 19.000 -0.017 0.000 0.827 97 A HN 0.581 nan 8.150 nan 0.000 0.443 98 D N -1.313 119.070 120.400 -0.028 0.000 2.190 98 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 98 D C 0.658 176.947 176.300 -0.018 0.000 0.992 98 D CA 1.433 55.417 54.000 -0.026 0.000 0.854 98 D CB 0.005 40.785 40.800 -0.034 0.000 0.936 98 D HN 0.610 nan 8.370 nan 0.000 0.462 99 E N 0.000 120.190 120.200 -0.017 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 99 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440