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 1lmb_1_4 DATA FIRST_RESID 1 DATA SEQUENCE STKKKPLTQE QLEDARRLKA IYEKKKNELG LSQESVADKM GMGQSGVGAL DATA SEQUENCE FNGINALNAY NAALLAKILK VSVEEFSPSI AREIYEMYEA VS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 T N 0.203 114.758 114.554 0.002 0.000 2.684 2 T HA -0.100 4.242 4.350 -0.013 0.000 0.267 2 T C 1.610 176.311 174.700 0.002 0.000 1.036 2 T CA 1.674 63.775 62.100 0.002 0.000 1.148 2 T CB -0.671 68.198 68.868 0.002 0.000 0.863 2 T HN 0.514 nan 8.240 nan 0.000 0.436 3 K N 1.726 122.127 120.400 0.001 0.000 2.032 3 K HA -0.045 4.268 4.320 -0.013 0.000 0.218 3 K C 0.587 177.188 176.600 0.001 0.000 1.054 3 K CA 1.517 57.804 56.287 0.001 0.000 0.941 3 K CB -0.142 32.358 32.500 -0.001 0.000 0.720 3 K HN 0.454 nan 8.250 nan 0.000 0.449 4 K N 0.031 120.432 120.400 0.002 0.000 2.316 4 K HA 0.239 4.552 4.320 -0.013 0.000 0.251 4 K C -1.089 175.514 176.600 0.005 0.000 0.934 4 K CA -0.844 55.445 56.287 0.003 0.000 0.802 4 K CB 2.175 34.677 32.500 0.003 0.000 1.171 4 K HN -0.117 nan 8.250 nan 0.000 0.426 5 K N 3.440 123.844 120.400 0.007 0.000 2.185 5 K HA 0.352 4.665 4.320 -0.013 0.000 0.269 5 K C -2.162 174.444 176.600 0.011 0.000 0.987 5 K CA -1.589 54.704 56.287 0.009 0.000 0.865 5 K CB 0.794 33.300 32.500 0.010 0.000 1.090 5 K HN 0.307 nan 8.250 nan 0.000 0.450 6 P HA 0.088 nan 4.420 nan 0.000 0.272 6 P C -0.854 176.455 177.300 0.016 0.000 1.230 6 P CA -0.541 62.566 63.100 0.013 0.000 0.788 6 P CB 0.461 32.168 31.700 0.011 0.000 0.949 7 L N 1.284 122.518 121.223 0.019 0.000 2.436 7 L HA 0.255 4.587 4.340 -0.013 0.000 0.265 7 L C 1.630 178.513 176.870 0.022 0.000 1.168 7 L CA 0.232 55.086 54.840 0.023 0.000 0.815 7 L CB -0.077 41.999 42.059 0.028 0.000 1.109 7 L HN 0.579 nan 8.230 nan 0.000 0.462 8 T N -1.402 113.166 114.554 0.024 0.000 2.726 8 T HA 0.061 4.403 4.350 -0.013 0.000 0.294 8 T C 0.850 175.564 174.700 0.023 0.000 1.013 8 T CA -0.113 62.000 62.100 0.021 0.000 0.996 8 T CB 0.352 69.233 68.868 0.022 0.000 1.016 8 T HN 0.639 nan 8.240 nan 0.000 0.529 9 Q N -0.221 119.591 119.800 0.020 0.000 2.167 9 Q HA -0.153 4.179 4.340 -0.013 0.000 0.202 9 Q C 2.253 178.268 176.000 0.024 0.000 0.970 9 Q CA 1.749 57.565 55.803 0.020 0.000 0.855 9 Q CB -0.142 28.606 28.738 0.017 0.000 0.911 9 Q HN 0.935 nan 8.270 nan 0.000 0.438 10 E N -0.047 120.168 120.200 0.025 0.000 2.106 10 E HA -0.243 4.099 4.350 -0.013 0.000 0.192 10 E C 1.835 178.459 176.600 0.039 0.000 0.984 10 E CA 1.120 57.537 56.400 0.029 0.000 0.806 10 E CB -0.055 29.660 29.700 0.025 0.000 0.750 10 E HN 0.460 nan 8.360 nan 0.000 0.458 11 Q N 0.315 120.139 119.800 0.040 0.000 2.170 11 Q HA -0.108 4.224 4.340 -0.013 0.000 0.203 11 Q C 2.377 178.409 176.000 0.052 0.000 0.976 11 Q CA 1.282 57.116 55.803 0.051 0.000 0.858 11 Q CB -0.021 28.744 28.738 0.045 0.000 0.907 11 Q HN 0.389 nan 8.270 nan 0.000 0.433 12 L N 0.238 121.485 121.223 0.040 0.000 2.093 12 L HA -0.165 4.167 4.340 -0.013 0.000 0.208 12 L C 2.136 179.028 176.870 0.037 0.000 1.085 12 L CA 1.107 55.969 54.840 0.036 0.000 0.755 12 L CB -0.189 41.887 42.059 0.028 0.000 0.904 12 L HN 0.209 nan 8.230 nan 0.000 0.435 13 E N -0.161 120.062 120.200 0.038 0.000 2.107 13 E HA -0.196 4.146 4.350 -0.013 0.000 0.191 13 E C 1.672 178.305 176.600 0.055 0.000 0.982 13 E CA 0.942 57.365 56.400 0.038 0.000 0.809 13 E CB 0.075 29.795 29.700 0.033 0.000 0.756 13 E HN 0.409 nan 8.360 nan 0.000 0.459 14 D N 0.535 120.980 120.400 0.075 0.000 2.104 14 D HA -0.168 4.464 4.640 -0.013 0.000 0.194 14 D C 1.847 178.219 176.300 0.120 0.000 0.994 14 D CA 1.417 55.494 54.000 0.129 0.000 0.830 14 D CB -0.282 40.605 40.800 0.144 0.000 0.959 14 D HN 0.168 nan 8.370 nan 0.000 0.452 15 A N 0.639 123.504 122.820 0.075 0.000 1.933 15 A HA -0.171 4.141 4.320 -0.013 0.000 0.218 15 A C 2.198 179.776 177.584 -0.009 0.000 1.175 15 A CA 1.136 53.195 52.037 0.037 0.000 0.628 15 A CB -0.297 18.734 19.000 0.051 0.000 0.814 15 A HN 0.029 nan 8.150 nan 0.000 0.444 16 R N -0.379 120.125 120.500 0.007 0.000 2.075 16 R HA -0.041 4.291 4.340 -0.013 0.000 0.232 16 R C 2.395 178.680 176.300 -0.024 0.000 1.126 16 R CA 1.359 57.453 56.100 -0.010 0.000 0.963 16 R CB -0.351 29.953 30.300 0.007 0.000 0.858 16 R HN 0.567 nan 8.270 nan 0.000 0.435 17 R N 0.315 120.822 120.500 0.012 0.000 2.073 17 R HA -0.166 4.166 4.340 -0.013 0.000 0.234 17 R C 2.366 178.649 176.300 -0.028 0.000 1.134 17 R CA 1.452 57.572 56.100 0.033 0.000 0.952 17 R CB -0.596 29.770 30.300 0.110 0.000 0.850 17 R HN 0.102 nan 8.270 nan 0.000 0.433 18 L N 1.676 122.837 121.223 -0.103 0.000 1.989 18 L HA -0.213 4.119 4.340 -0.013 0.000 0.211 18 L C 2.208 178.797 176.870 -0.469 0.000 1.071 18 L CA 1.922 56.527 54.840 -0.393 0.000 0.749 18 L CB -0.418 41.320 42.059 -0.535 0.000 0.890 18 L HN 0.008 nan 8.230 nan 0.000 0.431 19 K N -0.885 119.249 120.400 -0.444 0.000 2.147 19 K HA -0.150 4.162 4.320 -0.013 0.000 0.205 19 K C 1.930 178.398 176.600 -0.219 0.000 1.049 19 K CA 1.181 57.169 56.287 -0.499 0.000 0.936 19 K CB -0.193 32.146 32.500 -0.269 0.000 0.722 19 K HN 0.516 nan 8.250 nan 0.000 0.446 20 A N 0.978 123.715 122.820 -0.138 0.000 1.930 20 A HA -0.082 4.230 4.320 -0.013 0.000 0.217 20 A C 1.994 179.530 177.584 -0.080 0.000 1.175 20 A CA 1.013 53.004 52.037 -0.077 0.000 0.627 20 A CB -0.354 18.619 19.000 -0.045 0.000 0.815 20 A HN 0.294 nan 8.150 nan 0.000 0.443 21 I N -1.870 118.645 120.570 -0.093 0.000 2.252 21 I HA -0.238 3.924 4.170 -0.013 0.000 0.245 21 I C 2.444 178.507 176.117 -0.089 0.000 1.102 21 I CA 1.613 62.870 61.300 -0.070 0.000 1.385 21 I CB -0.312 37.659 38.000 -0.049 0.000 1.064 21 I HN 0.581 nan 8.210 nan 0.000 0.414 22 Y N 1.963 122.102 120.300 -0.269 0.000 2.181 22 Y HA -0.254 4.292 4.550 -0.006 0.000 0.288 22 Y C 2.476 178.288 175.900 -0.147 0.000 1.146 22 Y CA 1.597 59.546 58.100 -0.251 0.000 1.164 22 Y CB -0.071 38.088 38.460 -0.502 0.000 0.982 22 Y HN 0.113 nan 8.280 nan 0.000 0.515 23 E N 0.735 120.820 120.200 -0.192 0.000 2.047 23 E HA -0.188 4.154 4.350 -0.013 0.000 0.191 23 E C 2.057 178.525 176.600 -0.221 0.000 0.987 23 E CA 1.456 57.715 56.400 -0.234 0.000 0.799 23 E CB -0.302 29.354 29.700 -0.073 0.000 0.752 23 E HN 0.497 nan 8.360 nan 0.000 0.449 24 K N 0.764 121.077 120.400 -0.145 0.000 2.103 24 K HA -0.120 4.193 4.320 -0.013 0.000 0.207 24 K C 1.889 178.413 176.600 -0.127 0.000 1.048 24 K CA 1.280 57.501 56.287 -0.110 0.000 0.930 24 K CB 0.055 32.512 32.500 -0.072 0.000 0.716 24 K HN -0.013 nan 8.250 nan 0.000 0.444 25 K N 0.302 120.606 120.400 -0.161 0.000 2.358 25 K HA 0.051 4.364 4.320 -0.013 0.000 0.200 25 K C 1.361 177.845 176.600 -0.194 0.000 1.030 25 K CA -0.002 56.201 56.287 -0.141 0.000 1.097 25 K CB 0.557 33.004 32.500 -0.088 0.000 0.862 25 K HN 0.099 nan 8.250 nan 0.000 0.534 26 K N 1.044 121.227 120.400 -0.361 0.000 2.211 26 K HA -0.155 4.158 4.320 -0.013 0.000 0.204 26 K C 0.822 177.311 176.600 -0.185 0.000 1.047 26 K CA 1.693 57.757 56.287 -0.371 0.000 0.935 26 K CB -0.223 31.856 32.500 -0.703 0.000 0.728 26 K HN 0.114 nan 8.250 nan 0.000 0.452 27 N N 1.824 120.432 118.700 -0.152 0.000 2.109 27 N HA -0.179 4.554 4.740 -0.013 0.000 0.188 27 N C 1.848 177.320 175.510 -0.063 0.000 1.034 27 N CA 1.506 54.502 53.050 -0.090 0.000 0.846 27 N CB -0.094 38.351 38.487 -0.071 0.000 1.010 27 N HN 0.514 nan 8.380 nan 0.000 0.425 28 E N 1.289 121.452 120.200 -0.062 0.000 2.204 28 E HA -0.149 4.193 4.350 -0.013 0.000 0.195 28 E C 1.449 178.029 176.600 -0.032 0.000 0.990 28 E CA 0.907 57.282 56.400 -0.041 0.000 0.821 28 E CB -0.229 29.449 29.700 -0.037 0.000 0.750 28 E HN 0.415 nan 8.360 nan 0.000 0.477 29 L N 0.257 121.457 121.223 -0.039 0.000 2.567 29 L HA 0.237 4.570 4.340 -0.013 0.000 0.225 29 L C 1.131 177.995 176.870 -0.009 0.000 1.119 29 L CA 0.255 55.084 54.840 -0.018 0.000 0.871 29 L CB 0.071 42.124 42.059 -0.010 0.000 1.036 29 L HN 0.384 nan 8.230 nan 0.000 0.459 30 G N 1.614 110.401 108.800 -0.021 0.000 2.333 30 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.296 30 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.296 30 G C -0.215 174.694 174.900 0.014 0.000 1.059 30 G CA 0.061 45.157 45.100 -0.008 0.000 1.050 30 G HN 0.214 nan 8.290 nan 0.000 0.508 31 L N -0.114 121.117 121.223 0.014 0.000 2.313 31 L HA 0.885 5.217 4.340 -0.013 0.000 0.268 31 L C 0.710 177.659 176.870 0.131 0.000 1.010 31 L CA -0.405 54.487 54.840 0.088 0.000 0.814 31 L CB 2.196 44.346 42.059 0.151 0.000 1.304 31 L HN 0.577 nan 8.230 nan 0.000 0.441 32 S N -0.897 114.932 115.700 0.215 0.000 2.579 32 S HA 0.301 4.764 4.470 -0.013 0.000 0.272 32 S C -0.027 174.705 174.600 0.220 0.000 1.141 32 S CA -0.834 57.507 58.200 0.235 0.000 0.843 32 S CB 1.954 65.223 63.200 0.117 0.000 1.122 32 S HN 0.665 nan 8.310 nan 0.000 0.468 33 Q N 0.605 120.491 119.800 0.143 0.000 2.170 33 Q HA -0.126 4.206 4.340 -0.013 0.000 0.203 33 Q C 1.512 177.464 176.000 -0.080 0.000 0.976 33 Q CA 1.846 57.600 55.803 -0.082 0.000 0.858 33 Q CB -0.163 28.478 28.738 -0.162 0.000 0.907 33 Q HN 0.799 nan 8.270 nan 0.000 0.433 34 E N 0.447 120.635 120.200 -0.019 0.000 2.107 34 E HA -0.133 4.209 4.350 -0.013 0.000 0.191 34 E C 2.196 178.790 176.600 -0.010 0.000 0.982 34 E CA 1.427 57.812 56.400 -0.025 0.000 0.809 34 E CB -0.112 29.582 29.700 -0.009 0.000 0.756 34 E HN 0.315 nan 8.360 nan 0.000 0.459 35 S N 1.381 117.094 115.700 0.022 0.000 2.368 35 S HA -0.101 4.361 4.470 -0.013 0.000 0.224 35 S C 2.356 176.967 174.600 0.019 0.000 1.029 35 S CA 0.901 59.118 58.200 0.027 0.000 0.988 35 S CB -0.743 62.486 63.200 0.047 0.000 0.838 35 S HN 0.062 nan 8.310 nan 0.000 0.462 36 V N 3.193 123.123 119.914 0.026 0.000 2.252 36 V HA -0.230 3.882 4.120 -0.013 0.000 0.249 36 V C 3.200 179.263 176.094 -0.051 0.000 1.056 36 V CA 1.889 64.190 62.300 0.001 0.000 1.022 36 V CB -1.723 30.094 31.823 -0.010 0.000 0.641 36 V HN 0.680 nan 8.190 nan 0.000 0.445 37 A N -0.028 122.737 122.820 -0.093 0.000 1.884 37 A HA -0.335 3.978 4.320 -0.013 0.000 0.219 37 A C 2.026 179.584 177.584 -0.044 0.000 1.197 37 A CA 2.359 54.342 52.037 -0.091 0.000 0.637 37 A CB -0.844 18.096 19.000 -0.100 0.000 0.827 37 A HN 0.569 nan 8.150 nan 0.000 0.450 38 D N -0.568 119.816 120.400 -0.027 0.000 2.116 38 D HA -0.162 4.470 4.640 -0.013 0.000 0.193 38 D C 1.899 178.199 176.300 -0.000 0.000 0.998 38 D CA 1.733 55.727 54.000 -0.010 0.000 0.836 38 D CB -0.309 40.490 40.800 -0.002 0.000 0.951 38 D HN 0.455 nan 8.370 nan 0.000 0.449 39 K N -0.417 119.984 120.400 0.003 0.000 2.209 39 K HA 0.021 4.333 4.320 -0.013 0.000 0.204 39 K C 1.952 178.560 176.600 0.014 0.000 1.048 39 K CA 0.787 57.081 56.287 0.012 0.000 0.940 39 K CB 0.063 32.573 32.500 0.016 0.000 0.729 39 K HN 0.151 nan 8.250 nan 0.000 0.451 40 M N -1.451 118.151 119.600 0.005 0.000 2.441 40 M HA 0.179 4.651 4.480 -0.013 0.000 0.244 40 M C 0.580 176.897 176.300 0.028 0.000 1.122 40 M CA 0.422 55.734 55.300 0.019 0.000 1.041 40 M CB 1.106 33.706 32.600 -0.001 0.000 1.438 40 M HN 0.252 nan 8.290 nan 0.000 0.484 41 G N 2.951 111.759 108.800 0.012 0.000 2.212 41 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.255 41 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.255 41 G C -0.160 174.739 174.900 -0.001 0.000 1.062 41 G CA 0.626 45.733 45.100 0.011 0.000 0.815 41 G HN 0.555 nan 8.290 nan 0.000 0.497 42 M N -2.086 117.503 119.600 -0.019 0.000 2.948 42 M HA 0.857 5.330 4.480 -0.013 0.000 0.278 42 M C 0.434 176.705 176.300 -0.048 0.000 1.293 42 M CA -0.518 54.763 55.300 -0.033 0.000 0.777 42 M CB 1.058 33.633 32.600 -0.041 0.000 1.713 42 M HN 0.670 nan 8.290 nan 0.000 0.444 43 G N -0.355 108.412 108.800 -0.056 0.000 2.521 43 G HA2 0.307 4.259 3.960 -0.013 0.000 0.323 43 G HA3 0.307 4.259 3.960 -0.013 0.000 0.323 43 G C 0.032 174.877 174.900 -0.092 0.000 1.211 43 G CA -0.424 44.640 45.100 -0.061 0.000 0.979 43 G HN 0.866 nan 8.290 nan 0.000 0.490 44 Q N -0.035 119.712 119.800 -0.088 0.000 2.152 44 Q HA -0.190 4.143 4.340 -0.013 0.000 0.206 44 Q C 2.481 178.399 176.000 -0.135 0.000 0.985 44 Q CA 2.451 58.183 55.803 -0.118 0.000 0.863 44 Q CB -0.413 28.275 28.738 -0.084 0.000 0.904 44 Q HN 0.618 nan 8.270 nan 0.000 0.422 45 S N -1.062 114.580 115.700 -0.096 0.000 2.402 45 S HA -0.047 4.415 4.470 -0.013 0.000 0.229 45 S C 2.027 176.561 174.600 -0.110 0.000 1.021 45 S CA 1.064 59.210 58.200 -0.091 0.000 0.974 45 S CB -0.648 62.517 63.200 -0.059 0.000 0.800 45 S HN 0.478 nan 8.310 nan 0.000 0.484 46 G N 1.273 110.006 108.800 -0.112 0.000 2.402 46 G HA2 -0.085 3.867 3.960 -0.013 0.000 0.216 46 G HA3 -0.085 3.867 3.960 -0.013 0.000 0.216 46 G C 1.425 176.217 174.900 -0.180 0.000 1.162 46 G CA 0.940 45.973 45.100 -0.112 0.000 0.777 46 G HN 0.476 nan 8.290 nan 0.000 0.539 47 V N 1.410 121.161 119.914 -0.272 0.000 2.453 47 V HA -0.005 4.107 4.120 -0.013 0.000 0.247 47 V C 3.119 178.842 176.094 -0.618 0.000 1.048 47 V CA 1.824 63.818 62.300 -0.509 0.000 1.049 47 V CB -0.795 30.643 31.823 -0.643 0.000 0.672 47 V HN 0.429 nan 8.190 nan 0.000 0.457 48 G N -0.226 108.338 108.800 -0.393 0.000 2.442 48 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.219 48 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.219 48 G C 1.771 176.592 174.900 -0.132 0.000 1.141 48 G CA 1.087 46.038 45.100 -0.247 0.000 0.763 48 G HN 0.592 nan 8.290 nan 0.000 0.554 49 A N 0.606 123.354 122.820 -0.119 0.000 1.877 49 A HA 0.062 4.374 4.320 -0.013 0.000 0.216 49 A C 2.454 180.020 177.584 -0.031 0.000 1.186 49 A CA 1.373 53.375 52.037 -0.058 0.000 0.620 49 A CB -0.424 18.545 19.000 -0.052 0.000 0.822 49 A HN 0.361 nan 8.150 nan 0.000 0.443 50 L N -1.751 119.433 121.223 -0.064 0.000 2.017 50 L HA -0.149 4.184 4.340 -0.013 0.000 0.208 50 L C 2.533 179.491 176.870 0.147 0.000 1.073 50 L CA 1.143 55.992 54.840 0.015 0.000 0.745 50 L CB -0.636 41.412 42.059 -0.019 0.000 0.894 50 L HN 0.308 nan 8.230 nan 0.000 0.432 51 F N 0.466 120.347 119.950 -0.114 0.000 2.171 51 F HA -0.170 4.355 4.527 -0.004 0.000 0.300 51 F C 2.184 177.941 175.800 -0.073 0.000 1.090 51 F CA 0.989 58.914 58.000 -0.124 0.000 1.293 51 F CB -0.903 37.989 39.000 -0.180 0.000 1.013 51 F HN 0.215 nan 8.300 nan 0.000 0.486 52 N N -0.187 118.599 118.700 0.144 0.000 2.313 52 N HA 0.097 4.829 4.740 -0.013 0.000 0.207 52 N C 1.351 176.891 175.510 0.050 0.000 1.141 52 N CA 0.850 53.946 53.050 0.077 0.000 0.830 52 N CB 0.129 38.647 38.487 0.053 0.000 1.008 52 N HN 0.303 nan 8.380 nan 0.000 0.481 53 G N 1.309 110.141 108.800 0.053 0.000 2.246 53 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.273 53 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.273 53 G C 0.785 175.702 174.900 0.029 0.000 1.055 53 G CA 0.204 45.328 45.100 0.040 0.000 0.851 53 G HN 0.413 nan 8.290 nan 0.000 0.500 54 I N -0.955 119.629 120.570 0.022 0.000 2.810 54 I HA 0.136 4.299 4.170 -0.013 0.000 0.262 54 I C 0.902 177.026 176.117 0.012 0.000 1.131 54 I CA 0.267 61.574 61.300 0.012 0.000 1.453 54 I CB 0.014 38.016 38.000 0.003 0.000 1.161 54 I HN 0.110 nan 8.210 nan 0.000 0.444 55 N N 1.128 119.835 118.700 0.012 0.000 2.314 55 N HA 0.520 5.252 4.740 -0.013 0.000 0.304 55 N C -0.658 174.869 175.510 0.027 0.000 1.073 55 N CA -0.303 52.755 53.050 0.014 0.000 0.822 55 N CB 1.953 40.442 38.487 0.003 0.000 1.280 55 N HN 0.029 nan 8.380 nan 0.000 0.489 56 A N 1.534 124.373 122.820 0.033 0.000 2.286 56 A HA 0.536 4.849 4.320 -0.013 0.000 0.286 56 A C 0.292 177.911 177.584 0.059 0.000 1.097 56 A CA -0.455 51.610 52.037 0.048 0.000 0.821 56 A CB 0.245 19.272 19.000 0.045 0.000 1.076 56 A HN 0.649 nan 8.150 nan 0.000 0.490 57 L N 1.432 122.703 121.223 0.081 0.000 2.453 57 L HA 0.242 4.574 4.340 -0.013 0.000 0.261 57 L C 0.375 177.303 176.870 0.097 0.000 1.179 57 L CA -0.408 54.494 54.840 0.102 0.000 0.813 57 L CB 0.513 42.664 42.059 0.153 0.000 1.110 57 L HN 0.989 nan 8.230 nan 0.000 0.466 58 N N 0.591 119.356 118.700 0.108 0.000 2.577 58 N HA 0.456 5.189 4.740 -0.013 0.000 0.285 58 N C 0.163 175.746 175.510 0.122 0.000 1.309 58 N CA -0.335 52.778 53.050 0.105 0.000 0.798 58 N CB 1.058 39.606 38.487 0.102 0.000 1.463 58 N HN 0.476 nan 8.380 nan 0.000 0.518 59 A N -0.552 122.337 122.820 0.116 0.000 1.933 59 A HA -0.172 4.140 4.320 -0.013 0.000 0.218 59 A C 1.803 179.463 177.584 0.127 0.000 1.175 59 A CA 1.281 53.383 52.037 0.109 0.000 0.628 59 A CB -1.304 17.752 19.000 0.094 0.000 0.814 59 A HN 0.705 nan 8.150 nan 0.000 0.444 60 Y N 1.091 121.420 120.300 0.048 0.000 2.133 60 Y HA -0.207 4.333 4.550 -0.016 0.000 0.287 60 Y C 2.302 178.238 175.900 0.059 0.000 1.134 60 Y CA 2.154 60.282 58.100 0.046 0.000 1.133 60 Y CB -0.223 38.257 38.460 0.034 0.000 0.987 60 Y HN 0.317 nan 8.280 nan 0.000 0.502 61 N N 0.363 119.139 118.700 0.127 0.000 2.120 61 N HA -0.169 4.563 4.740 -0.013 0.000 0.188 61 N C 1.931 177.468 175.510 0.044 0.000 1.024 61 N CA 1.446 54.531 53.050 0.058 0.000 0.852 61 N CB -0.777 37.777 38.487 0.111 0.000 1.003 61 N HN 0.519 nan 8.380 nan 0.000 0.424 62 A N 0.767 123.657 122.820 0.117 0.000 1.902 62 A HA 0.000 4.313 4.320 -0.013 0.000 0.217 62 A C 2.339 180.044 177.584 0.202 0.000 1.181 62 A CA 1.974 54.166 52.037 0.257 0.000 0.623 62 A CB -0.854 18.297 19.000 0.252 0.000 0.818 62 A HN 0.320 nan 8.150 nan 0.000 0.443 63 A N -0.777 122.054 122.820 0.017 0.000 1.877 63 A HA -0.003 4.309 4.320 -0.013 0.000 0.216 63 A C 2.064 179.605 177.584 -0.072 0.000 1.186 63 A CA 1.684 53.693 52.037 -0.047 0.000 0.620 63 A CB -0.584 18.345 19.000 -0.118 0.000 0.822 63 A HN 0.426 nan 8.150 nan 0.000 0.443 64 L N -0.388 120.726 121.223 -0.182 0.000 2.012 64 L HA -0.120 4.212 4.340 -0.013 0.000 0.210 64 L C 2.449 179.305 176.870 -0.024 0.000 1.073 64 L CA 1.580 56.330 54.840 -0.151 0.000 0.748 64 L CB -0.748 41.183 42.059 -0.213 0.000 0.891 64 L HN 0.402 nan 8.230 nan 0.000 0.431 65 L N -1.504 119.734 121.223 0.025 0.000 2.093 65 L HA -0.168 4.165 4.340 -0.013 0.000 0.208 65 L C 2.576 179.505 176.870 0.097 0.000 1.085 65 L CA 1.052 55.920 54.840 0.047 0.000 0.755 65 L CB -0.702 41.353 42.059 -0.006 0.000 0.904 65 L HN 0.282 nan 8.230 nan 0.000 0.435 66 A N 0.155 123.104 122.820 0.215 0.000 1.908 66 A HA -0.242 4.070 4.320 -0.013 0.000 0.218 66 A C 2.326 179.984 177.584 0.123 0.000 1.181 66 A CA 1.821 54.019 52.037 0.269 0.000 0.627 66 A CB -0.348 18.795 19.000 0.238 0.000 0.818 66 A HN 0.312 nan 8.150 nan 0.000 0.445 67 K N -0.480 119.960 120.400 0.067 0.000 2.026 67 K HA -0.027 4.285 4.320 -0.013 0.000 0.208 67 K C 1.812 178.435 176.600 0.039 0.000 1.048 67 K CA 1.533 57.840 56.287 0.034 0.000 0.929 67 K CB -0.351 32.152 32.500 0.004 0.000 0.713 67 K HN 0.529 nan 8.250 nan 0.000 0.439 68 I N 0.988 121.583 120.570 0.043 0.000 2.226 68 I HA -0.265 3.897 4.170 -0.013 0.000 0.245 68 I C 1.813 177.967 176.117 0.062 0.000 1.100 68 I CA 1.284 62.614 61.300 0.050 0.000 1.374 68 I CB -0.130 37.904 38.000 0.057 0.000 1.057 68 I HN 0.133 nan 8.210 nan 0.000 0.413 69 L N 0.406 121.671 121.223 0.070 0.000 2.591 69 L HA 0.052 4.385 4.340 -0.013 0.000 0.228 69 L C 0.271 177.172 176.870 0.053 0.000 1.133 69 L CA 0.125 55.004 54.840 0.064 0.000 0.880 69 L CB -0.297 41.797 42.059 0.058 0.000 1.033 69 L HN 0.187 nan 8.230 nan 0.000 0.450 70 K N 0.049 120.480 120.400 0.053 0.000 3.419 70 K HA -0.157 4.155 4.320 -0.013 0.000 0.272 70 K C -0.432 176.197 176.600 0.048 0.000 0.973 70 K CA 0.544 56.856 56.287 0.041 0.000 0.749 70 K CB -2.122 30.392 32.500 0.024 0.000 1.403 70 K HN 0.330 nan 8.250 nan 0.000 0.456 71 V N -3.483 116.478 119.914 0.078 0.000 3.105 71 V HA 0.772 4.884 4.120 -0.013 0.000 0.311 71 V C 0.197 176.331 176.094 0.066 0.000 1.287 71 V CA -0.555 61.794 62.300 0.081 0.000 1.066 71 V CB 2.102 34.007 31.823 0.137 0.000 1.105 71 V HN 0.321 nan 8.190 nan 0.000 0.462 72 S N -0.986 114.726 115.700 0.020 0.000 2.651 72 S HA 0.571 5.033 4.470 -0.013 0.000 0.291 72 S C 0.779 175.297 174.600 -0.136 0.000 1.141 72 S CA -0.073 58.101 58.200 -0.043 0.000 1.027 72 S CB 1.464 64.620 63.200 -0.073 0.000 1.043 72 S HN 0.990 nan 8.310 nan 0.000 0.530 73 V N 2.037 121.799 119.914 -0.255 0.000 2.380 73 V HA -0.202 3.911 4.120 -0.013 0.000 0.251 73 V C 2.822 178.453 176.094 -0.771 0.000 1.063 73 V CA 2.346 64.238 62.300 -0.680 0.000 1.055 73 V CB -1.160 30.420 31.823 -0.405 0.000 0.657 73 V HN 1.031 nan 8.190 nan 0.000 0.455 74 E N 0.499 120.477 120.200 -0.370 0.000 2.401 74 E HA -0.263 4.080 4.350 -0.013 0.000 0.199 74 E C 1.617 178.092 176.600 -0.208 0.000 1.023 74 E CA 1.290 57.532 56.400 -0.265 0.000 0.859 74 E CB -0.387 29.220 29.700 -0.156 0.000 0.780 74 E HN 0.731 nan 8.360 nan 0.000 0.523 75 E N -0.090 120.000 120.200 -0.183 0.000 2.347 75 E HA -0.066 4.277 4.350 -0.013 0.000 0.196 75 E C 1.222 177.853 176.600 0.051 0.000 1.008 75 E CA 1.122 57.501 56.400 -0.034 0.000 0.852 75 E CB -0.175 29.551 29.700 0.044 0.000 0.783 75 E HN 0.559 nan 8.360 nan 0.000 0.505 76 F N -2.507 117.435 119.950 -0.013 0.000 2.699 76 F HA 0.372 4.892 4.527 -0.012 0.000 0.295 76 F C 0.774 176.571 175.800 -0.004 0.000 1.052 76 F CA -0.621 57.371 58.000 -0.012 0.000 1.239 76 F CB 0.691 39.681 39.000 -0.017 0.000 1.018 76 F HN -0.223 nan 8.300 nan 0.000 0.627 77 S N 2.059 117.567 115.700 -0.320 0.000 2.496 77 S HA 0.428 4.890 4.470 -0.013 0.000 0.221 77 S C -2.294 172.201 174.600 -0.176 0.000 1.260 77 S CA -1.160 56.951 58.200 -0.148 0.000 1.181 77 S CB 0.761 63.924 63.200 -0.062 0.000 1.136 77 S HN -0.170 nan 8.310 nan 0.000 0.467 78 P HA -0.108 nan 4.420 nan 0.000 0.217 78 P C 1.743 179.012 177.300 -0.052 0.000 1.150 78 P CA 1.273 64.322 63.100 -0.085 0.000 0.832 78 P CB -0.042 31.628 31.700 -0.051 0.000 0.787 79 S N -0.725 114.958 115.700 -0.028 0.000 2.368 79 S HA -0.114 4.348 4.470 -0.013 0.000 0.224 79 S C 2.037 176.636 174.600 -0.003 0.000 1.029 79 S CA 0.992 59.189 58.200 -0.005 0.000 0.988 79 S CB -1.598 61.607 63.200 0.009 0.000 0.838 79 S HN 0.052 nan 8.310 nan 0.000 0.462 80 I N 2.250 122.810 120.570 -0.017 0.000 2.315 80 I HA -0.110 4.052 4.170 -0.013 0.000 0.248 80 I C 3.064 179.168 176.117 -0.023 0.000 1.117 80 I CA 0.954 62.249 61.300 -0.008 0.000 1.404 80 I CB -0.674 37.327 38.000 0.002 0.000 1.071 80 I HN 0.420 nan 8.210 nan 0.000 0.419 81 A N 1.168 123.947 122.820 -0.069 0.000 1.908 81 A HA -0.278 4.034 4.320 -0.013 0.000 0.218 81 A C 2.428 180.026 177.584 0.023 0.000 1.181 81 A CA 2.123 54.124 52.037 -0.061 0.000 0.627 81 A CB -0.682 18.250 19.000 -0.113 0.000 0.818 81 A HN 0.457 nan 8.150 nan 0.000 0.445 82 R N -0.267 120.254 120.500 0.034 0.000 2.090 82 R HA -0.100 4.232 4.340 -0.013 0.000 0.228 82 R C 2.100 178.464 176.300 0.106 0.000 1.110 82 R CA 1.550 57.711 56.100 0.101 0.000 0.973 82 R CB -0.340 30.005 30.300 0.075 0.000 0.869 82 R HN 0.660 nan 8.270 nan 0.000 0.440 83 E N 0.736 120.971 120.200 0.058 0.000 2.106 83 E HA -0.174 4.168 4.350 -0.013 0.000 0.192 83 E C 1.936 178.563 176.600 0.046 0.000 0.984 83 E CA 1.219 57.646 56.400 0.044 0.000 0.806 83 E CB -0.052 29.669 29.700 0.035 0.000 0.750 83 E HN 0.486 nan 8.360 nan 0.000 0.458 84 I N 0.458 121.061 120.570 0.055 0.000 2.226 84 I HA -0.264 3.898 4.170 -0.013 0.000 0.245 84 I C 2.422 178.592 176.117 0.087 0.000 1.100 84 I CA 1.116 62.450 61.300 0.058 0.000 1.374 84 I CB -0.336 37.683 38.000 0.032 0.000 1.057 84 I HN 0.234 nan 8.210 nan 0.000 0.413 85 Y N 1.857 122.172 120.300 0.025 0.000 2.200 85 Y HA -0.230 4.312 4.550 -0.013 0.000 0.290 85 Y C 2.316 178.288 175.900 0.120 0.000 1.137 85 Y CA 1.625 59.764 58.100 0.065 0.000 1.163 85 Y CB -0.258 38.217 38.460 0.024 0.000 0.988 85 Y HN 0.168 nan 8.280 nan 0.000 0.518 86 E N -0.356 119.726 120.200 -0.196 0.000 2.204 86 E HA -0.190 4.152 4.350 -0.013 0.000 0.194 86 E C 2.129 178.630 176.600 -0.166 0.000 0.989 86 E CA 1.315 57.566 56.400 -0.248 0.000 0.824 86 E CB -0.163 29.489 29.700 -0.079 0.000 0.756 86 E HN 0.567 nan 8.360 nan 0.000 0.477 87 M N -0.490 119.072 119.600 -0.062 0.000 2.200 87 M HA -0.140 4.332 4.480 -0.013 0.000 0.265 87 M C 2.052 178.350 176.300 -0.004 0.000 1.066 87 M CA 1.056 56.346 55.300 -0.016 0.000 1.127 87 M CB -0.143 32.476 32.600 0.032 0.000 1.379 87 M HN 0.155 nan 8.290 nan 0.000 0.420 88 Y N 1.582 121.795 120.300 -0.146 0.000 2.274 88 Y HA -0.212 4.330 4.550 -0.013 0.000 0.290 88 Y C 1.888 177.687 175.900 -0.168 0.000 1.145 88 Y CA 1.670 59.695 58.100 -0.124 0.000 1.203 88 Y CB -0.265 38.136 38.460 -0.097 0.000 0.984 88 Y HN 0.271 nan 8.280 nan 0.000 0.533 89 E N -0.576 119.443 120.200 -0.301 0.000 2.265 89 E HA -0.160 4.182 4.350 -0.013 0.000 0.196 89 E C 2.033 178.489 176.600 -0.239 0.000 0.996 89 E CA 0.782 56.990 56.400 -0.320 0.000 0.832 89 E CB -0.200 29.320 29.700 -0.301 0.000 0.756 89 E HN 0.522 nan 8.360 nan 0.000 0.491 90 A N 0.573 123.281 122.820 -0.187 0.000 2.208 90 A HA 0.005 4.317 4.320 -0.013 0.000 0.209 90 A C 2.184 179.684 177.584 -0.140 0.000 1.161 90 A CA 0.710 52.668 52.037 -0.131 0.000 0.782 90 A CB -0.077 18.873 19.000 -0.083 0.000 0.816 90 A HN 0.225 nan 8.150 nan 0.000 0.477 91 V N -2.262 117.522 119.914 -0.215 0.000 2.690 91 V HA 0.104 4.217 4.120 -0.013 0.000 0.240 91 V C 1.369 177.311 176.094 -0.253 0.000 1.078 91 V CA 0.951 63.133 62.300 -0.197 0.000 1.102 91 V CB -0.994 30.736 31.823 -0.155 0.000 0.800 91 V HN 0.484 nan 8.190 nan 0.000 0.479 92 S N 0.000 115.436 115.700 -0.441 0.000 2.498 92 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 92 S CA 0.000 57.986 58.200 -0.357 0.000 1.107 92 S CB 0.000 62.902 63.200 -0.496 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517