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 2xk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.231 176.300 -0.115 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.077 0.000 0.000 2 Q N 2.371 122.075 119.800 -0.160 0.000 2.222 2 Q HA 0.883 5.222 4.340 -0.003 0.000 0.252 2 Q C -0.856 174.931 176.000 -0.355 0.000 0.926 2 Q CA -0.838 54.812 55.803 -0.254 0.000 0.899 2 Q CB 2.736 31.291 28.738 -0.305 0.000 1.250 2 Q HN 0.685 nan 8.270 nan 0.000 0.441 3 I N -2.292 118.033 120.570 -0.408 0.000 2.994 3 I HA 0.580 4.749 4.170 -0.003 0.000 0.306 3 I C -1.411 174.414 176.117 -0.486 0.000 1.195 3 I CA -1.139 59.892 61.300 -0.448 0.000 1.001 3 I CB 1.660 39.527 38.000 -0.222 0.000 1.244 3 I HN 0.353 nan 8.210 nan 0.000 0.437 4 F N 3.024 122.955 119.950 -0.031 0.000 2.458 4 F HA 0.698 5.226 4.527 0.001 0.000 0.330 4 F C -0.026 175.738 175.800 -0.061 0.000 1.082 4 F CA -0.995 56.980 58.000 -0.041 0.000 0.995 4 F CB 1.994 40.969 39.000 -0.042 0.000 1.170 4 F HN 0.118 nan 8.300 nan 0.000 0.478 5 V N 2.685 122.675 119.914 0.127 0.000 2.349 5 V HA 0.318 4.437 4.120 -0.003 0.000 0.284 5 V C -0.273 175.812 176.094 -0.014 0.000 1.014 5 V CA -1.129 61.185 62.300 0.025 0.000 0.826 5 V CB 1.269 33.101 31.823 0.016 0.000 1.009 5 V HN 0.631 nan 8.190 nan 0.000 0.431 6 K N 2.723 123.049 120.400 -0.124 0.000 2.172 6 K HA 0.555 4.874 4.320 -0.003 0.000 0.276 6 K C 0.714 177.294 176.600 -0.032 0.000 1.013 6 K CA -0.241 55.970 56.287 -0.126 0.000 0.913 6 K CB 1.543 33.873 32.500 -0.282 0.000 1.055 6 K HN 0.905 nan 8.250 nan 0.000 0.461 7 T N -1.194 113.369 114.554 0.014 0.000 2.973 7 T HA 0.270 4.619 4.350 -0.003 0.000 0.308 7 T C 1.629 176.371 174.700 0.070 0.000 1.177 7 T CA -0.075 62.050 62.100 0.043 0.000 0.938 7 T CB -0.065 68.819 68.868 0.026 0.000 1.791 7 T HN 0.273 nan 8.240 nan 0.000 0.581 8 L N -0.209 121.045 121.223 0.051 0.000 2.127 8 L HA 0.483 4.821 4.340 -0.003 0.000 0.203 8 L C 2.950 179.841 176.870 0.034 0.000 1.080 8 L CA 2.003 56.871 54.840 0.046 0.000 0.768 8 L CB -2.417 39.660 42.059 0.030 0.000 0.924 8 L HN 1.151 nan 8.230 nan 0.000 0.444 9 T N -1.932 112.637 114.554 0.025 0.000 3.380 9 T HA 0.420 4.769 4.350 -0.003 0.000 0.250 9 T C 1.967 176.676 174.700 0.015 0.000 1.082 9 T CA 0.835 62.944 62.100 0.016 0.000 0.968 9 T CB -0.876 67.999 68.868 0.011 0.000 1.027 9 T HN 1.994 nan 8.240 nan 0.000 0.575 10 G N -0.172 108.641 108.800 0.022 0.000 2.234 10 G HA2 0.067 4.025 3.960 -0.003 0.000 0.260 10 G HA3 0.067 4.025 3.960 -0.003 0.000 0.260 10 G C 0.618 175.517 174.900 -0.002 0.000 0.987 10 G CA 0.740 45.848 45.100 0.014 0.000 0.625 10 G HN 1.428 nan 8.290 nan 0.000 0.532 11 K N 0.987 121.388 120.400 0.001 0.000 2.405 11 K HA 0.494 4.813 4.320 -0.003 0.000 0.276 11 K C 0.437 177.033 176.600 -0.008 0.000 1.099 11 K CA 1.202 57.487 56.287 -0.003 0.000 1.120 11 K CB -0.317 32.185 32.500 0.004 0.000 0.877 11 K HN 0.684 nan 8.250 nan 0.000 0.472 12 T N 3.558 118.100 114.554 -0.019 0.000 2.811 12 T HA 0.412 4.761 4.350 -0.003 0.000 0.309 12 T C 0.443 175.157 174.700 0.025 0.000 1.005 12 T CA -0.289 61.798 62.100 -0.023 0.000 0.955 12 T CB -0.585 68.228 68.868 -0.090 0.000 0.970 12 T HN 0.653 nan 8.240 nan 0.000 0.496 13 I N 1.333 121.935 120.570 0.053 0.000 2.498 13 I HA 0.637 4.806 4.170 -0.003 0.000 0.301 13 I C -0.369 175.827 176.117 0.132 0.000 0.984 13 I CA -0.412 60.932 61.300 0.072 0.000 1.204 13 I CB 1.723 39.747 38.000 0.040 0.000 1.362 13 I HN 0.275 nan 8.210 nan 0.000 0.471 14 T N 7.414 122.042 114.554 0.123 0.000 2.867 14 T HA 0.588 4.936 4.350 -0.003 0.000 0.282 14 T C -0.218 174.483 174.700 0.001 0.000 1.000 14 T CA -0.491 61.671 62.100 0.103 0.000 1.042 14 T CB 1.329 70.275 68.868 0.130 0.000 0.973 14 T HN 0.414 nan 8.240 nan 0.000 0.465 15 L N 2.187 123.369 121.223 -0.069 0.000 2.354 15 L HA 0.590 4.929 4.340 -0.003 0.000 0.269 15 L C -0.290 176.521 176.870 -0.097 0.000 1.005 15 L CA -1.074 53.724 54.840 -0.070 0.000 0.819 15 L CB 2.188 44.208 42.059 -0.065 0.000 1.311 15 L HN 0.520 nan 8.230 nan 0.000 0.423 16 E N 2.327 122.486 120.200 -0.068 0.000 2.073 16 E HA 0.468 4.817 4.350 -0.003 0.000 0.269 16 E C -1.029 175.534 176.600 -0.062 0.000 0.917 16 E CA -0.519 55.840 56.400 -0.068 0.000 0.757 16 E CB 1.064 30.735 29.700 -0.048 0.000 1.111 16 E HN 0.362 nan 8.360 nan 0.000 0.410 17 V N 0.607 120.477 119.914 -0.074 0.000 3.181 17 V HA 0.704 4.822 4.120 -0.003 0.000 0.314 17 V C -0.299 175.761 176.094 -0.057 0.000 1.173 17 V CA -0.906 61.356 62.300 -0.063 0.000 1.052 17 V CB 1.848 33.626 31.823 -0.075 0.000 1.123 17 V HN 0.598 nan 8.190 nan 0.000 0.454 18 E N 0.372 120.543 120.200 -0.048 0.000 2.288 18 E HA 0.418 4.767 4.350 -0.003 0.000 0.268 18 E C -2.299 174.276 176.600 -0.042 0.000 0.885 18 E CA -1.863 54.512 56.400 -0.042 0.000 0.767 18 E CB 2.461 32.143 29.700 -0.031 0.000 1.220 18 E HN 0.460 nan 8.360 nan 0.000 0.427 19 P HA -0.199 nan 4.420 nan 0.000 0.217 19 P C 0.490 177.771 177.300 -0.032 0.000 1.158 19 P CA 1.425 64.501 63.100 -0.039 0.000 0.887 19 P CB 0.217 31.898 31.700 -0.032 0.000 0.792 20 S N -1.068 114.616 115.700 -0.026 0.000 2.552 20 S HA 0.103 4.572 4.470 -0.003 0.000 0.246 20 S C 0.144 174.735 174.600 -0.015 0.000 1.019 20 S CA -0.253 57.935 58.200 -0.020 0.000 1.045 20 S CB -0.720 62.469 63.200 -0.019 0.000 0.784 20 S HN 0.081 nan 8.310 nan 0.000 0.453 21 D N 3.616 124.006 120.400 -0.017 0.000 2.348 21 D HA 0.149 4.787 4.640 -0.003 0.000 0.253 21 D C 0.847 177.147 176.300 0.000 0.000 1.161 21 D CA 0.252 54.244 54.000 -0.013 0.000 0.876 21 D CB 1.161 41.947 40.800 -0.023 0.000 1.160 21 D HN 0.344 nan 8.370 nan 0.000 0.459 22 T N 0.543 115.101 114.554 0.006 0.000 2.701 22 T HA 0.073 4.421 4.350 -0.003 0.000 0.303 22 T C 1.845 176.561 174.700 0.026 0.000 1.030 22 T CA -0.643 61.471 62.100 0.022 0.000 1.010 22 T CB 0.669 69.548 68.868 0.018 0.000 1.007 22 T HN 0.204 nan 8.240 nan 0.000 0.532 23 I N 0.849 121.446 120.570 0.046 0.000 2.406 23 I HA 0.021 4.189 4.170 -0.003 0.000 0.249 23 I C 3.218 179.346 176.117 0.018 0.000 1.122 23 I CA 1.711 63.031 61.300 0.033 0.000 1.431 23 I CB -2.179 35.852 38.000 0.052 0.000 1.087 23 I HN 0.986 nan 8.210 nan 0.000 0.424 24 E N 1.429 121.642 120.200 0.021 0.000 2.267 24 E HA -0.243 4.106 4.350 -0.003 0.000 0.197 24 E C 1.835 178.439 176.600 0.007 0.000 0.998 24 E CA 1.535 57.943 56.400 0.014 0.000 0.830 24 E CB -0.952 28.756 29.700 0.014 0.000 0.751 24 E HN 0.471 nan 8.360 nan 0.000 0.491 25 N N -0.200 118.503 118.700 0.005 0.000 2.250 25 N HA -0.059 4.679 4.740 -0.003 0.000 0.181 25 N C 1.940 177.446 175.510 -0.007 0.000 1.017 25 N CA 1.332 54.381 53.050 -0.002 0.000 0.866 25 N CB 0.021 38.506 38.487 -0.004 0.000 0.985 25 N HN 0.339 nan 8.380 nan 0.000 0.429 26 V N 1.535 121.444 119.914 -0.008 0.000 2.358 26 V HA -0.153 3.965 4.120 -0.003 0.000 0.246 26 V C 2.110 178.198 176.094 -0.009 0.000 1.047 26 V CA 1.338 63.630 62.300 -0.015 0.000 1.035 26 V CB -0.300 31.510 31.823 -0.022 0.000 0.658 26 V HN 0.287 nan 8.190 nan 0.000 0.452 27 K N 0.355 120.753 120.400 -0.003 0.000 2.103 27 K HA -0.156 4.163 4.320 -0.003 0.000 0.207 27 K C 2.251 178.851 176.600 -0.000 0.000 1.048 27 K CA 1.504 57.791 56.287 0.000 0.000 0.930 27 K CB -0.372 32.130 32.500 0.004 0.000 0.716 27 K HN 0.490 nan 8.250 nan 0.000 0.444 28 A N 1.719 124.538 122.820 -0.001 0.000 1.969 28 A HA -0.157 4.162 4.320 -0.003 0.000 0.218 28 A C 1.837 179.418 177.584 -0.004 0.000 1.169 28 A CA 1.304 53.340 52.037 -0.002 0.000 0.635 28 A CB -0.170 18.829 19.000 -0.002 0.000 0.810 28 A HN 0.188 nan 8.150 nan 0.000 0.445 29 K N -0.332 120.064 120.400 -0.007 0.000 2.057 29 K HA 0.012 4.330 4.320 -0.003 0.000 0.206 29 K C 1.742 178.338 176.600 -0.006 0.000 1.050 29 K CA 1.396 57.677 56.287 -0.009 0.000 0.935 29 K CB -0.320 32.170 32.500 -0.015 0.000 0.715 29 K HN 0.512 nan 8.250 nan 0.000 0.439 30 I N 1.378 121.946 120.570 -0.004 0.000 2.226 30 I HA -0.313 3.855 4.170 -0.003 0.000 0.245 30 I C 2.841 178.959 176.117 0.002 0.000 1.100 30 I CA 1.241 62.541 61.300 -0.000 0.000 1.374 30 I CB -0.318 37.683 38.000 0.002 0.000 1.057 30 I HN 0.274 nan 8.210 nan 0.000 0.413 31 Q N 1.169 120.970 119.800 0.001 0.000 2.112 31 Q HA -0.278 4.060 4.340 -0.003 0.000 0.206 31 Q C 1.667 177.668 176.000 0.002 0.000 0.987 31 Q CA 2.130 57.935 55.803 0.002 0.000 0.858 31 Q CB -0.036 28.703 28.738 0.002 0.000 0.905 31 Q HN 0.429 nan 8.270 nan 0.000 0.420 32 D N -0.288 120.112 120.400 0.000 0.000 2.178 32 D HA -0.120 4.519 4.640 -0.003 0.000 0.202 32 D C 1.870 178.171 176.300 0.001 0.000 0.974 32 D CA 1.962 55.961 54.000 -0.000 0.000 0.841 32 D CB 0.032 40.830 40.800 -0.002 0.000 0.953 32 D HN 0.458 nan 8.370 nan 0.000 0.478 33 K N 0.612 121.013 120.400 0.001 0.000 2.323 33 K HA 0.063 4.381 4.320 -0.003 0.000 0.197 33 K C 1.626 178.229 176.600 0.005 0.000 1.043 33 K CA 0.673 56.962 56.287 0.003 0.000 0.997 33 K CB 0.236 32.739 32.500 0.004 0.000 0.807 33 K HN -0.011 nan 8.250 nan 0.000 0.497 34 E N -1.601 118.602 120.200 0.005 0.000 2.676 34 E HA 0.166 4.514 4.350 -0.003 0.000 0.225 34 E C 0.759 177.362 176.600 0.005 0.000 0.944 34 E CA 0.361 56.765 56.400 0.006 0.000 1.156 34 E CB 0.978 30.683 29.700 0.008 0.000 1.117 34 E HN 0.560 nan 8.360 nan 0.000 0.523 35 G N 2.350 111.153 108.800 0.004 0.000 2.179 35 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.257 35 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.257 35 G C 0.295 175.198 174.900 0.005 0.000 1.010 35 G CA 0.500 45.603 45.100 0.004 0.000 0.736 35 G HN 0.270 nan 8.290 nan 0.000 0.513 36 I N 1.262 121.835 120.570 0.005 0.000 2.304 36 I HA 0.275 4.443 4.170 -0.003 0.000 0.291 36 I C -1.964 174.156 176.117 0.005 0.000 1.018 36 I CA -2.491 58.812 61.300 0.006 0.000 1.260 36 I CB 1.472 39.477 38.000 0.007 0.000 1.390 36 I HN -0.169 nan 8.210 nan 0.000 0.475 37 P HA 0.030 nan 4.420 nan 0.000 0.264 37 P C -2.027 175.277 177.300 0.006 0.000 1.183 37 P CA -0.819 62.284 63.100 0.005 0.000 0.763 37 P CB 0.112 31.815 31.700 0.005 0.000 0.807 38 P HA -0.194 nan 4.420 nan 0.000 0.216 38 P C 1.121 178.426 177.300 0.008 0.000 1.150 38 P CA 2.224 65.328 63.100 0.006 0.000 0.843 38 P CB -0.713 30.990 31.700 0.006 0.000 0.787 39 D N -0.822 119.583 120.400 0.008 0.000 2.403 39 D HA -0.171 4.468 4.640 -0.003 0.000 0.227 39 D C 1.850 178.155 176.300 0.008 0.000 0.995 39 D CA 0.815 54.820 54.000 0.008 0.000 0.928 39 D CB -0.853 39.952 40.800 0.007 0.000 0.887 39 D HN 0.328 nan 8.370 nan 0.000 0.529 40 Q N -1.129 118.676 119.800 0.008 0.000 2.396 40 Q HA 0.103 4.442 4.340 -0.003 0.000 0.220 40 Q C 0.656 176.662 176.000 0.010 0.000 0.900 40 Q CA -0.002 55.806 55.803 0.009 0.000 0.925 40 Q CB 0.506 29.249 28.738 0.008 0.000 1.065 40 Q HN 0.703 nan 8.270 nan 0.000 0.535 41 Q N 0.601 120.407 119.800 0.010 0.000 2.230 41 Q HA 0.445 4.784 4.340 -0.003 0.000 0.248 41 Q C -0.699 175.309 176.000 0.012 0.000 0.915 41 Q CA -0.416 55.394 55.803 0.012 0.000 0.900 41 Q CB 1.239 29.984 28.738 0.012 0.000 1.229 41 Q HN -0.118 nan 8.270 nan 0.000 0.439 42 R N 1.916 122.425 120.500 0.015 0.000 2.575 42 R HA 0.507 4.846 4.340 -0.003 0.000 0.293 42 R C -1.154 175.156 176.300 0.017 0.000 0.983 42 R CA -0.690 55.418 56.100 0.013 0.000 0.887 42 R CB 1.320 31.628 30.300 0.013 0.000 1.184 42 R HN 0.587 nan 8.270 nan 0.000 0.445 43 L N 3.894 125.122 121.223 0.008 0.000 2.307 43 L HA 0.549 4.887 4.340 -0.003 0.000 0.284 43 L C -0.474 176.400 176.870 0.007 0.000 1.023 43 L CA -0.929 53.918 54.840 0.013 0.000 0.810 43 L CB 1.411 43.466 42.059 -0.006 0.000 1.231 43 L HN 0.393 nan 8.230 nan 0.000 0.423 44 I N 3.260 123.861 120.570 0.052 0.000 2.474 44 I HA 0.411 4.579 4.170 -0.003 0.000 0.294 44 I C -0.789 175.413 176.117 0.142 0.000 1.005 44 I CA -0.223 61.108 61.300 0.052 0.000 1.113 44 I CB 1.701 39.722 38.000 0.035 0.000 1.289 44 I HN 0.268 nan 8.210 nan 0.000 0.436 45 F N 6.257 126.164 119.950 -0.071 0.000 2.507 45 F HA 0.692 5.218 4.527 -0.002 0.000 0.328 45 F C 0.621 176.415 175.800 -0.010 0.000 1.136 45 F CA -0.854 57.127 58.000 -0.032 0.000 0.930 45 F CB 1.507 40.450 39.000 -0.095 0.000 1.166 45 F HN 0.738 nan 8.300 nan 0.000 0.436 46 A N 4.246 126.646 122.820 -0.700 0.000 2.560 46 A HA 0.146 4.465 4.320 -0.003 0.000 0.299 46 A C 1.692 179.115 177.584 -0.268 0.000 1.484 46 A CA 1.586 53.269 52.037 -0.591 0.000 0.749 46 A CB -2.072 16.389 19.000 -0.899 0.000 1.072 46 A HN 2.721 nan 8.150 nan 0.000 0.426 47 G N -2.509 106.191 108.800 -0.168 0.000 2.383 47 G HA2 0.214 4.173 3.960 -0.003 0.000 0.229 47 G HA3 0.214 4.173 3.960 -0.003 0.000 0.229 47 G C 0.847 175.715 174.900 -0.054 0.000 1.089 47 G CA 1.538 46.578 45.100 -0.099 0.000 0.640 47 G HN 2.438 nan 8.290 nan 0.000 0.510 48 K N 1.019 121.396 120.400 -0.039 0.000 2.218 48 K HA 0.757 5.076 4.320 -0.003 0.000 0.276 48 K C 0.333 176.922 176.600 -0.018 0.000 1.022 48 K CA 0.473 56.762 56.287 0.003 0.000 0.946 48 K CB 0.685 33.224 32.500 0.064 0.000 1.000 48 K HN 0.746 nan 8.250 nan 0.000 0.468 49 Q N 2.697 122.492 119.800 -0.007 0.000 2.377 49 Q HA 0.298 4.637 4.340 -0.003 0.000 0.249 49 Q C -0.653 175.321 176.000 -0.043 0.000 1.005 49 Q CA -0.374 55.417 55.803 -0.020 0.000 0.912 49 Q CB 0.070 28.809 28.738 0.002 0.000 1.223 49 Q HN 0.647 nan 8.270 nan 0.000 0.459 50 L N 2.395 123.529 121.223 -0.149 0.000 2.485 50 L HA 0.208 4.547 4.340 -0.003 0.000 0.275 50 L C 0.614 177.478 176.870 -0.011 0.000 1.207 50 L CA 0.130 54.821 54.840 -0.248 0.000 0.855 50 L CB 0.070 41.863 42.059 -0.443 0.000 1.114 50 L HN 0.606 nan 8.230 nan 0.000 0.485 51 E N 2.059 122.338 120.200 0.132 0.000 2.183 51 E HA 0.313 4.661 4.350 -0.003 0.000 0.271 51 E C -0.808 175.865 176.600 0.121 0.000 0.919 51 E CA -0.976 55.493 56.400 0.116 0.000 0.781 51 E CB 0.893 30.666 29.700 0.123 0.000 1.140 51 E HN 0.660 nan 8.360 nan 0.000 0.402 52 D N 0.656 121.099 120.400 0.071 0.000 2.449 52 D HA 0.322 4.960 4.640 -0.003 0.000 0.236 52 D C 1.305 177.641 176.300 0.061 0.000 1.149 52 D CA 1.482 55.517 54.000 0.059 0.000 0.878 52 D CB 1.027 41.849 40.800 0.036 0.000 1.198 52 D HN 1.233 nan 8.370 nan 0.000 0.446 53 G N 0.908 109.738 108.800 0.051 0.000 2.225 53 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.254 53 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.254 53 G C 0.372 175.294 174.900 0.036 0.000 0.988 53 G CA -0.170 44.952 45.100 0.036 0.000 0.625 53 G HN 0.495 nan 8.290 nan 0.000 0.527 54 R N 1.328 121.872 120.500 0.074 0.000 2.486 54 R HA 0.582 4.920 4.340 -0.003 0.000 0.286 54 R C 0.637 176.994 176.300 0.096 0.000 0.999 54 R CA 0.415 56.547 56.100 0.053 0.000 0.993 54 R CB 1.037 31.378 30.300 0.068 0.000 1.084 54 R HN 0.453 nan 8.270 nan 0.000 0.487 55 T N -1.311 113.258 114.554 0.026 0.000 2.927 55 T HA 0.293 4.641 4.350 -0.003 0.000 0.281 55 T C 1.891 176.648 174.700 0.095 0.000 0.998 55 T CA -0.886 61.239 62.100 0.042 0.000 1.019 55 T CB 0.940 69.805 68.868 -0.004 0.000 1.061 55 T HN 0.430 nan 8.240 nan 0.000 0.518 56 L N 1.066 122.321 121.223 0.054 0.000 2.043 56 L HA -0.177 4.162 4.340 -0.003 0.000 0.212 56 L C 3.089 179.968 176.870 0.014 0.000 1.075 56 L CA 1.929 56.783 54.840 0.022 0.000 0.752 56 L CB -0.773 41.253 42.059 -0.056 0.000 0.891 56 L HN 0.960 nan 8.230 nan 0.000 0.432 57 S N -1.486 114.208 115.700 -0.010 0.000 2.387 57 S HA -0.170 4.298 4.470 -0.003 0.000 0.226 57 S C 1.537 176.116 174.600 -0.034 0.000 1.026 57 S CA 1.035 59.222 58.200 -0.022 0.000 0.972 57 S CB -0.400 62.784 63.200 -0.028 0.000 0.814 57 S HN 0.325 nan 8.310 nan 0.000 0.477 58 D N 0.881 121.234 120.400 -0.078 0.000 2.228 58 D HA -0.083 4.555 4.640 -0.003 0.000 0.203 58 D C 0.572 176.703 176.300 -0.282 0.000 0.988 58 D CA 1.144 55.020 54.000 -0.207 0.000 0.864 58 D CB -0.304 40.307 40.800 -0.316 0.000 0.928 58 D HN 0.650 nan 8.370 nan 0.000 0.469 59 Y N -0.714 119.578 120.300 -0.012 0.000 2.555 59 Y HA 0.161 4.709 4.550 -0.002 0.000 0.259 59 Y C 0.636 176.549 175.900 0.021 0.000 1.179 59 Y CA -0.496 57.620 58.100 0.026 0.000 1.230 59 Y CB -0.081 38.394 38.460 0.025 0.000 1.146 59 Y HN -0.203 nan 8.280 nan 0.000 0.526 60 N N 1.218 119.972 118.700 0.091 0.000 2.740 60 N HA -0.232 4.507 4.740 -0.003 0.000 0.248 60 N C -1.024 174.485 175.510 -0.003 0.000 1.062 60 N CA 0.394 53.483 53.050 0.065 0.000 0.704 60 N CB -1.398 37.161 38.487 0.121 0.000 0.968 60 N HN 0.443 nan 8.380 nan 0.000 0.547 61 I N 1.257 121.729 120.570 -0.164 0.000 2.291 61 I HA 0.124 4.292 4.170 -0.003 0.000 0.292 61 I C 1.023 177.029 176.117 -0.185 0.000 1.064 61 I CA -0.365 60.706 61.300 -0.382 0.000 1.269 61 I CB 0.829 38.441 38.000 -0.647 0.000 1.418 61 I HN 0.222 nan 8.210 nan 0.000 0.485 62 Q N 4.095 123.831 119.800 -0.106 0.000 2.448 62 Q HA 0.507 4.846 4.340 -0.003 0.000 0.192 62 Q C 0.391 176.346 176.000 -0.074 0.000 1.001 62 Q CA -0.888 54.878 55.803 -0.062 0.000 1.018 62 Q CB 0.448 29.177 28.738 -0.015 0.000 1.290 62 Q HN 0.602 nan 8.270 nan 0.000 0.517 63 K N 0.705 121.069 120.400 -0.059 0.000 2.518 63 K HA -0.050 4.268 4.320 -0.003 0.000 0.276 63 K C -0.039 176.516 176.600 -0.076 0.000 0.974 63 K CA 0.764 57.002 56.287 -0.081 0.000 0.986 63 K CB -0.768 31.698 32.500 -0.056 0.000 0.901 63 K HN 0.719 nan 8.250 nan 0.000 0.497 64 E N -0.329 119.770 120.200 -0.168 0.000 2.586 64 E HA -0.161 4.188 4.350 -0.003 0.000 0.259 64 E C -0.304 176.320 176.600 0.040 0.000 1.107 64 E CA 0.825 57.131 56.400 -0.158 0.000 0.754 64 E CB -1.789 27.931 29.700 0.033 0.000 1.335 64 E HN 0.628 nan 8.360 nan 0.000 0.411 65 S N -0.050 115.645 115.700 -0.008 0.000 2.652 65 S HA 0.455 4.924 4.470 -0.003 0.000 0.270 65 S C 0.261 174.971 174.600 0.183 0.000 1.243 65 S CA -0.561 57.714 58.200 0.124 0.000 0.999 65 S CB 1.638 64.860 63.200 0.037 0.000 0.973 65 S HN 0.149 nan 8.310 nan 0.000 0.544 66 T N 2.647 117.375 114.554 0.290 0.000 2.791 66 T HA 0.489 4.837 4.350 -0.003 0.000 0.288 66 T C -0.887 173.953 174.700 0.233 0.000 0.999 66 T CA -0.525 61.711 62.100 0.226 0.000 0.952 66 T CB 0.452 69.407 68.868 0.144 0.000 0.938 66 T HN 0.136 nan 8.240 nan 0.000 0.444 67 L N 3.555 124.847 121.223 0.115 0.000 2.322 67 L HA 0.412 4.750 4.340 -0.003 0.000 0.279 67 L C 0.413 177.275 176.870 -0.013 0.000 1.036 67 L CA -0.499 54.418 54.840 0.129 0.000 0.807 67 L CB 0.752 42.847 42.059 0.060 0.000 1.226 67 L HN 0.604 nan 8.230 nan 0.000 0.433 68 H N 3.071 122.192 119.070 0.085 0.000 2.467 68 H HA 0.378 4.932 4.556 -0.004 0.000 0.326 68 H C -0.894 174.452 175.328 0.030 0.000 1.094 68 H CA -0.793 55.284 56.048 0.048 0.000 1.253 68 H CB 2.344 32.122 29.762 0.027 0.000 1.439 68 H HN 0.293 nan 8.280 nan 0.000 0.479 69 L N 4.809 126.102 121.223 0.116 0.000 2.282 69 L HA 0.333 4.672 4.340 -0.003 0.000 0.288 69 L C -0.916 175.994 176.870 0.067 0.000 1.033 69 L CA -0.339 54.543 54.840 0.071 0.000 0.807 69 L CB 0.916 42.999 42.059 0.040 0.000 1.209 69 L HN 0.280 nan 8.230 nan 0.000 0.423 70 V N 5.569 125.512 119.914 0.048 0.000 2.960 70 V HA 0.581 4.700 4.120 -0.003 0.000 0.315 70 V C -0.273 175.835 176.094 0.023 0.000 1.087 70 V CA -0.779 61.541 62.300 0.034 0.000 0.982 70 V CB 2.151 33.990 31.823 0.026 0.000 1.039 70 V HN 0.649 nan 8.190 nan 0.000 0.437 71 L N 2.182 123.415 121.223 0.018 0.000 2.370 71 L HA 0.868 5.207 4.340 -0.003 0.000 0.266 71 L C 0.078 176.955 176.870 0.011 0.000 1.002 71 L CA -0.735 54.114 54.840 0.014 0.000 0.818 71 L CB 1.924 43.991 42.059 0.013 0.000 1.325 71 L HN 0.754 nan 8.230 nan 0.000 0.418 72 R N 2.333 122.839 120.500 0.010 0.000 2.337 72 R HA 0.882 5.221 4.340 -0.003 0.000 0.319 72 R C -0.890 175.415 176.300 0.008 0.000 0.954 72 R CA 0.099 56.203 56.100 0.008 0.000 0.840 72 R CB 0.775 31.080 30.300 0.008 0.000 1.164 72 R HN 0.644 nan 8.270 nan 0.000 0.472 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 73 L CA 0.000 54.844 54.840 0.006 0.000 0.813 73 L CB 0.000 42.063 42.059 0.006 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502