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 1l6l_1_L DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVEXG TQXATQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.583 177.584 -0.002 0.000 0.000 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 3 K N -0.949 119.449 120.400 -0.003 0.000 3.658 3 K HA -0.224 4.096 4.320 0.000 0.000 0.372 3 K C 0.140 176.737 176.600 -0.004 0.000 0.598 3 K CA 2.301 58.586 56.287 -0.003 0.000 1.635 3 K CB -1.019 31.479 32.500 -0.003 0.000 1.178 3 K HN 0.640 nan 8.250 nan 0.000 0.470 4 E N -0.725 119.473 120.200 -0.003 0.000 4.090 4 E HA 0.111 4.461 4.350 0.000 0.000 0.235 4 E C -2.272 174.327 176.600 -0.001 0.000 1.187 4 E CA -0.765 55.633 56.400 -0.003 0.000 1.308 4 E CB 1.531 31.229 29.700 -0.004 0.000 1.222 4 E HN 0.205 nan 8.360 nan 0.000 0.414 5 P HA 0.017 nan 4.420 nan 0.000 0.194 5 P C 0.947 178.248 177.300 0.002 0.000 1.163 5 P CA 0.192 63.293 63.100 0.001 0.000 0.865 5 P CB 0.002 31.702 31.700 0.000 0.000 0.713 6 C N 1.981 121.282 119.300 0.001 0.000 2.842 6 C HA 0.307 4.767 4.460 0.000 0.000 0.472 6 C C 1.641 176.632 174.990 0.002 0.000 1.272 6 C CA 0.478 59.498 59.018 0.002 0.000 1.549 6 C CB -2.749 24.991 27.740 0.000 0.000 1.870 6 C HN 0.265 nan 8.230 nan 0.000 0.613 7 V N -2.882 117.033 119.914 0.003 0.000 3.221 7 V HA 0.254 4.374 4.120 0.000 0.000 0.254 7 V C 1.865 177.962 176.094 0.006 0.000 1.586 7 V CA 0.318 62.619 62.300 0.002 0.000 1.074 7 V CB -0.433 31.389 31.823 -0.002 0.000 0.912 7 V HN 0.286 nan 8.190 nan 0.000 0.426 8 E N 2.935 123.139 120.200 0.006 0.000 2.016 8 E HA -0.105 4.245 4.350 0.000 0.000 0.190 8 E C 2.479 179.090 176.600 0.018 0.000 0.985 8 E CA 2.142 58.547 56.400 0.007 0.000 0.802 8 E CB -0.493 29.210 29.700 0.005 0.000 0.762 8 E HN 0.816 nan 8.360 nan 0.000 0.448 9 S N 1.175 116.888 115.700 0.021 0.000 2.419 9 S HA -0.064 4.406 4.470 0.000 0.000 0.233 9 S C 2.239 176.865 174.600 0.044 0.000 1.016 9 S CA 0.676 58.895 58.200 0.031 0.000 0.974 9 S CB -0.561 62.654 63.200 0.026 0.000 0.786 9 S HN 0.138 nan 8.310 nan 0.000 0.492 10 L N 0.960 122.206 121.223 0.038 0.000 2.093 10 L HA -0.007 4.333 4.340 0.000 0.000 0.208 10 L C 2.611 179.529 176.870 0.080 0.000 1.085 10 L CA 0.729 55.599 54.840 0.049 0.000 0.755 10 L CB -0.716 41.359 42.059 0.027 0.000 0.904 10 L HN 0.243 nan 8.230 nan 0.000 0.435 11 V N -0.074 119.881 119.914 0.067 0.000 2.358 11 V HA -0.237 3.884 4.120 0.000 0.000 0.246 11 V C 2.679 178.855 176.094 0.136 0.000 1.047 11 V CA 1.979 64.330 62.300 0.085 0.000 1.035 11 V CB -0.556 31.280 31.823 0.022 0.000 0.658 11 V HN 0.608 nan 8.190 nan 0.000 0.452 12 S N -0.384 115.385 115.700 0.115 0.000 2.423 12 S HA -0.235 4.235 4.470 0.000 0.000 0.231 12 S C 1.857 176.562 174.600 0.174 0.000 1.014 12 S CA 1.225 59.521 58.200 0.160 0.000 0.965 12 S CB -0.374 62.890 63.200 0.108 0.000 0.785 12 S HN 0.683 nan 8.310 nan 0.000 0.495 13 Q N -0.209 119.678 119.800 0.145 0.000 2.016 13 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 13 Q C 2.030 178.133 176.000 0.172 0.000 0.978 13 Q CA 1.750 57.632 55.803 0.132 0.000 0.833 13 Q CB -0.388 28.417 28.738 0.111 0.000 0.895 13 Q HN 0.710 nan 8.270 nan 0.000 0.427 14 Y N 0.191 120.538 120.300 0.079 0.000 2.314 14 Y HA -0.200 4.350 4.550 0.000 0.000 0.293 14 Y C 1.875 177.846 175.900 0.118 0.000 1.129 14 Y CA 0.703 58.847 58.100 0.072 0.000 1.201 14 Y CB -0.203 38.292 38.460 0.059 0.000 0.999 14 Y HN 0.099 nan 8.280 nan 0.000 0.541 15 F N 1.176 121.092 119.950 -0.057 0.000 2.134 15 F HA -0.233 4.294 4.527 0.000 0.000 0.299 15 F C 2.170 177.891 175.800 -0.131 0.000 1.097 15 F CA 2.103 60.029 58.000 -0.123 0.000 1.264 15 F CB -0.636 38.348 39.000 -0.027 0.000 1.001 15 F HN 0.130 nan 8.300 nan 0.000 0.479 16 Q N -0.916 118.780 119.800 -0.172 0.000 2.230 16 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 16 Q C 1.998 177.873 176.000 -0.207 0.000 0.963 16 Q CA 1.758 57.415 55.803 -0.243 0.000 0.866 16 Q CB -0.340 28.350 28.738 -0.080 0.000 0.931 16 Q HN 0.359 nan 8.270 nan 0.000 0.452 17 T N 0.512 114.963 114.554 -0.171 0.000 2.788 17 T HA -0.101 4.249 4.350 0.000 0.000 0.268 17 T C 1.985 176.588 174.700 -0.162 0.000 1.044 17 T CA 1.138 63.159 62.100 -0.131 0.000 1.139 17 T CB -0.112 68.704 68.868 -0.086 0.000 0.867 17 T HN 0.072 nan 8.240 nan 0.000 0.454 18 V N 1.706 121.439 119.914 -0.301 0.000 2.515 18 V HA -0.159 3.961 4.120 0.000 0.000 0.250 18 V C 2.709 178.752 176.094 -0.085 0.000 1.058 18 V CA 1.791 63.966 62.300 -0.208 0.000 1.064 18 V CB -1.204 30.439 31.823 -0.300 0.000 0.675 18 V HN 0.526 nan 8.190 nan 0.000 0.461 19 T N -0.371 114.062 114.554 -0.201 0.000 2.737 19 T HA -0.172 4.178 4.350 0.000 0.000 0.265 19 T C 1.635 176.283 174.700 -0.087 0.000 1.038 19 T CA 1.609 63.608 62.100 -0.168 0.000 1.144 19 T CB -0.325 68.401 68.868 -0.237 0.000 0.866 19 T HN 0.528 nan 8.240 nan 0.000 0.434 20 D N 0.088 120.449 120.400 -0.065 0.000 2.224 20 D HA -0.068 4.572 4.640 0.000 0.000 0.205 20 D C 1.786 178.088 176.300 0.004 0.000 0.965 20 D CA 0.689 54.670 54.000 -0.033 0.000 0.852 20 D CB -0.147 40.639 40.800 -0.022 0.000 0.947 20 D HN 0.414 nan 8.370 nan 0.000 0.494 21 Y N 2.116 122.363 120.300 -0.088 0.000 2.128 21 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 21 Y C 2.357 178.224 175.900 -0.055 0.000 1.154 21 Y CA 1.998 60.058 58.100 -0.066 0.000 1.149 21 Y CB -0.697 37.717 38.460 -0.077 0.000 0.976 21 Y HN -0.099 nan 8.280 nan 0.000 0.505 22 G N 0.138 108.757 108.800 -0.302 0.000 2.422 22 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 22 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 22 G C 1.639 176.393 174.900 -0.244 0.000 1.140 22 G CA 0.785 45.663 45.100 -0.370 0.000 0.775 22 G HN 0.428 nan 8.290 nan 0.000 0.545 23 K N 0.664 120.970 120.400 -0.156 0.000 2.032 23 K HA -0.075 4.245 4.320 0.000 0.000 0.209 23 K C 2.082 178.616 176.600 -0.109 0.000 1.048 23 K CA 1.422 57.644 56.287 -0.109 0.000 0.927 23 K CB -0.176 32.280 32.500 -0.074 0.000 0.712 23 K HN 0.221 nan 8.250 nan 0.000 0.441 24 D N 1.108 121.440 120.400 -0.114 0.000 2.123 24 D HA -0.163 4.477 4.640 0.000 0.000 0.196 24 D C 2.033 178.267 176.300 -0.111 0.000 0.992 24 D CA 1.174 55.120 54.000 -0.091 0.000 0.833 24 D CB -0.081 40.681 40.800 -0.063 0.000 0.954 24 D HN 0.178 nan 8.370 nan 0.000 0.455 25 L N 0.242 121.356 121.223 -0.181 0.000 2.109 25 L HA -0.090 4.250 4.340 0.000 0.000 0.207 25 L C 2.706 179.503 176.870 -0.121 0.000 1.086 25 L CA 0.637 55.376 54.840 -0.167 0.000 0.760 25 L CB -0.310 41.590 42.059 -0.264 0.000 0.910 25 L HN -0.012 nan 8.230 nan 0.000 0.437 26 M N -0.569 118.957 119.600 -0.123 0.000 2.159 26 M HA -0.190 4.290 4.480 0.000 0.000 0.263 26 M C 2.041 178.302 176.300 -0.065 0.000 1.063 26 M CA 1.642 56.889 55.300 -0.088 0.000 1.110 26 M CB -0.379 32.170 32.600 -0.084 0.000 1.374 26 M HN 0.231 nan 8.290 nan 0.000 0.411 27 E N 0.450 120.612 120.200 -0.063 0.000 2.150 27 E HA -0.169 4.182 4.350 0.000 0.000 0.193 27 E C 1.865 178.441 176.600 -0.040 0.000 0.985 27 E CA 0.984 57.356 56.400 -0.046 0.000 0.814 27 E CB -0.032 29.642 29.700 -0.043 0.000 0.752 27 E HN 0.503 nan 8.360 nan 0.000 0.466 28 K N 0.324 120.697 120.400 -0.045 0.000 2.217 28 K HA -0.032 4.288 4.320 0.000 0.000 0.202 28 K C 1.943 178.523 176.600 -0.034 0.000 1.051 28 K CA 0.706 56.971 56.287 -0.036 0.000 0.952 28 K CB 0.282 32.760 32.500 -0.037 0.000 0.736 28 K HN -0.013 nan 8.250 nan 0.000 0.453 29 V N 1.521 121.411 119.914 -0.040 0.000 2.951 29 V HA -0.082 4.039 4.120 0.000 0.000 0.255 29 V C 0.946 177.022 176.094 -0.030 0.000 1.088 29 V CA 1.087 63.366 62.300 -0.035 0.000 1.109 29 V CB -0.288 31.511 31.823 -0.040 0.000 0.724 29 V HN 0.172 nan 8.190 nan 0.000 0.471 30 K N 1.065 121.446 120.400 -0.031 0.000 3.277 30 K HA 0.152 4.472 4.320 0.000 0.000 0.280 30 K C 0.901 177.488 176.600 -0.022 0.000 1.182 30 K CA 0.638 56.909 56.287 -0.026 0.000 1.219 30 K CB 0.012 32.496 32.500 -0.028 0.000 1.373 30 K HN 0.647 nan 8.250 nan 0.000 0.392 31 S N -1.977 113.711 115.700 -0.020 0.000 2.961 31 S HA 0.076 4.546 4.470 0.000 0.000 0.253 31 S C -2.412 172.179 174.600 -0.015 0.000 1.029 31 S CA -0.430 57.760 58.200 -0.017 0.000 1.087 31 S CB -0.640 62.550 63.200 -0.016 0.000 0.932 31 S HN 0.085 nan 8.310 nan 0.000 0.418 32 P HA 0.474 nan 4.420 nan 0.000 0.263 32 P C -0.896 176.395 177.300 -0.014 0.000 1.276 32 P CA 0.912 64.004 63.100 -0.014 0.000 0.986 32 P CB 0.096 31.787 31.700 -0.016 0.000 1.105 33 E N 3.390 123.583 120.200 -0.012 0.000 2.317 33 E HA 0.208 4.558 4.350 0.000 0.000 0.270 33 E C -0.706 175.889 176.600 -0.009 0.000 0.899 33 E CA -0.742 55.650 56.400 -0.012 0.000 0.814 33 E CB 1.459 31.151 29.700 -0.013 0.000 1.296 33 E HN 0.268 nan 8.360 nan 0.000 0.404 34 L N 3.207 124.425 121.223 -0.009 0.000 2.975 34 L HA -0.274 4.066 4.340 0.000 0.000 0.550 34 L C 0.354 177.224 176.870 -0.000 0.000 1.001 34 L CA 0.888 55.725 54.840 -0.004 0.000 1.291 34 L CB -0.053 42.005 42.059 -0.002 0.000 1.434 34 L HN 0.849 nan 8.230 nan 0.000 0.696 35 Q N 4.616 124.418 119.800 0.003 0.000 2.363 35 Q HA 0.585 4.925 4.340 0.000 0.000 0.192 35 Q C 1.084 177.090 176.000 0.010 0.000 0.994 35 Q CA 2.515 58.321 55.803 0.004 0.000 0.848 35 Q CB 0.358 29.097 28.738 0.001 0.000 0.987 35 Q HN 0.906 nan 8.270 nan 0.000 0.559 36 A N -0.797 122.033 122.820 0.016 0.000 1.608 36 A HA 0.029 4.349 4.320 0.000 0.000 0.188 36 A C 0.898 178.505 177.584 0.039 0.000 2.043 36 A CA 0.476 52.528 52.037 0.024 0.000 1.646 36 A CB -0.547 18.463 19.000 0.017 0.000 1.588 36 A HN 0.408 nan 8.150 nan 0.000 0.277 37 E N 1.676 121.895 120.200 0.032 0.000 2.502 37 E HA 0.298 4.648 4.350 0.000 0.000 0.194 37 E C 1.351 178.005 176.600 0.089 0.000 1.062 37 E CA 0.853 57.281 56.400 0.046 0.000 0.867 37 E CB -0.144 29.555 29.700 -0.003 0.000 0.888 37 E HN 0.604 nan 8.360 nan 0.000 0.510 38 A N 2.568 125.433 122.820 0.075 0.000 1.831 38 A HA -0.093 4.227 4.320 0.000 0.000 0.213 38 A C 2.154 179.815 177.584 0.128 0.000 1.223 38 A CA 1.232 53.319 52.037 0.083 0.000 0.604 38 A CB -0.232 18.787 19.000 0.031 0.000 0.878 38 A HN 0.137 nan 8.150 nan 0.000 0.450 39 K N 0.605 121.070 120.400 0.107 0.000 2.155 39 K HA -0.081 4.239 4.320 0.000 0.000 0.203 39 K C 2.367 179.086 176.600 0.197 0.000 1.052 39 K CA 1.376 57.757 56.287 0.156 0.000 0.948 39 K CB -0.160 32.406 32.500 0.109 0.000 0.728 39 K HN 0.641 nan 8.250 nan 0.000 0.448 40 S N 0.512 116.305 115.700 0.156 0.000 2.368 40 S HA -0.225 4.245 4.470 0.000 0.000 0.225 40 S C 2.017 176.736 174.600 0.198 0.000 1.030 40 S CA 0.800 59.086 58.200 0.143 0.000 0.999 40 S CB -0.753 62.514 63.200 0.111 0.000 0.844 40 S HN 0.429 nan 8.310 nan 0.000 0.459 41 Y N 0.727 121.080 120.300 0.088 0.000 2.352 41 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 41 Y C 1.991 177.975 175.900 0.139 0.000 1.136 41 Y CA 0.909 59.061 58.100 0.088 0.000 1.227 41 Y CB -0.228 38.278 38.460 0.076 0.000 0.991 41 Y HN 0.357 nan 8.280 nan 0.000 0.545 42 F N 0.867 120.808 119.950 -0.016 0.000 2.234 42 F HA -0.181 4.346 4.527 0.000 0.000 0.299 42 F C 1.903 177.644 175.800 -0.098 0.000 1.087 42 F CA 1.537 59.482 58.000 -0.091 0.000 1.340 42 F CB 0.084 39.070 39.000 -0.023 0.000 1.031 42 F HN 0.107 nan 8.300 nan 0.000 0.500 43 E N 0.157 120.308 120.200 -0.081 0.000 2.112 43 E HA -0.150 4.200 4.350 0.000 0.000 0.190 43 E C 1.935 178.443 176.600 -0.154 0.000 0.979 43 E CA 0.821 57.124 56.400 -0.162 0.000 0.814 43 E CB -0.048 29.626 29.700 -0.044 0.000 0.762 43 E HN 0.413 nan 8.360 nan 0.000 0.460 44 K N 0.877 121.218 120.400 -0.097 0.000 2.147 44 K HA -0.098 4.222 4.320 0.000 0.000 0.205 44 K C 2.391 178.887 176.600 -0.173 0.000 1.049 44 K CA 1.451 57.689 56.287 -0.082 0.000 0.936 44 K CB -0.067 32.458 32.500 0.042 0.000 0.722 44 K HN 0.067 nan 8.250 nan 0.000 0.446 45 S N 1.297 116.812 115.700 -0.308 0.000 2.402 45 S HA -0.096 4.374 4.470 0.000 0.000 0.229 45 S C 1.738 176.204 174.600 -0.223 0.000 1.021 45 S CA 0.828 58.846 58.200 -0.304 0.000 0.974 45 S CB -0.065 62.919 63.200 -0.361 0.000 0.800 45 S HN 0.224 nan 8.310 nan 0.000 0.484 46 K N 1.162 121.406 120.400 -0.260 0.000 2.167 46 K HA 0.079 4.399 4.320 0.000 0.000 0.203 46 K C 2.054 178.568 176.600 -0.143 0.000 1.052 46 K CA 1.097 57.251 56.287 -0.222 0.000 0.956 46 K CB -0.109 32.217 32.500 -0.290 0.000 0.735 46 K HN 0.514 nan 8.250 nan 0.000 0.451 47 E N 0.851 120.977 120.200 -0.123 0.000 2.338 47 E HA -0.166 4.184 4.350 0.000 0.000 0.197 47 E C 1.450 178.014 176.600 -0.060 0.000 1.007 47 E CA 0.828 57.182 56.400 -0.077 0.000 0.849 47 E CB 0.159 29.825 29.700 -0.056 0.000 0.774 47 E HN 0.349 nan 8.360 nan 0.000 0.506 48 Q N -0.273 119.484 119.800 -0.070 0.000 2.317 48 Q HA 0.146 4.486 4.340 0.000 0.000 0.220 48 Q C 1.948 177.916 176.000 -0.053 0.000 0.873 48 Q CA -0.133 55.640 55.803 -0.050 0.000 0.936 48 Q CB 0.515 29.227 28.738 -0.043 0.000 1.105 48 Q HN 0.236 nan 8.270 nan 0.000 0.520 49 L N 0.194 121.375 121.223 -0.071 0.000 2.131 49 L HA -0.082 4.258 4.340 0.000 0.000 0.206 49 L C 1.902 178.741 176.870 -0.051 0.000 1.087 49 L CA 1.185 55.987 54.840 -0.064 0.000 0.767 49 L CB -0.004 42.003 42.059 -0.085 0.000 0.917 49 L HN 0.130 nan 8.230 nan 0.000 0.441 50 T N 0.984 115.506 114.554 -0.052 0.000 2.701 50 T HA -0.036 4.314 4.350 0.000 0.000 0.263 50 T C -1.129 173.553 174.700 -0.029 0.000 1.040 50 T CA 1.394 63.470 62.100 -0.041 0.000 1.147 50 T CB -1.226 67.617 68.868 -0.042 0.000 0.865 50 T HN 0.368 nan 8.240 nan 0.000 0.426 51 P HA 0.166 nan 4.420 nan 0.000 0.258 51 P C 1.145 178.435 177.300 -0.016 0.000 1.319 51 P CA 0.329 63.419 63.100 -0.017 0.000 0.785 51 P CB -0.275 31.417 31.700 -0.014 0.000 1.252 52 L N 0.405 121.615 121.223 -0.021 0.000 2.071 52 L HA -0.009 4.331 4.340 0.000 0.000 0.201 52 L C 2.434 179.293 176.870 -0.018 0.000 1.076 52 L CA 1.193 56.022 54.840 -0.020 0.000 0.755 52 L CB -0.296 41.749 42.059 -0.024 0.000 0.915 52 L HN -0.145 nan 8.230 nan 0.000 0.445 53 I N -4.095 116.464 120.570 -0.019 0.000 3.035 53 I HA -0.006 4.164 4.170 0.000 0.000 0.271 53 I C 2.011 178.120 176.117 -0.013 0.000 1.190 53 I CA 0.420 61.710 61.300 -0.018 0.000 1.472 53 I CB -0.224 37.765 38.000 -0.019 0.000 1.116 53 I HN 0.023 nan 8.210 nan 0.000 0.443 54 K N 1.932 122.325 120.400 -0.012 0.000 2.155 54 K HA -0.060 4.260 4.320 0.000 0.000 0.203 54 K C 2.116 178.717 176.600 0.001 0.000 1.052 54 K CA 1.173 57.456 56.287 -0.007 0.000 0.948 54 K CB -0.258 32.237 32.500 -0.009 0.000 0.728 54 K HN 0.326 nan 8.250 nan 0.000 0.448 55 K N 0.243 120.643 120.400 0.001 0.000 2.057 55 K HA -0.038 4.282 4.320 0.000 0.000 0.206 55 K C 1.751 178.360 176.600 0.015 0.000 1.050 55 K CA 1.301 57.594 56.287 0.009 0.000 0.935 55 K CB -0.083 32.420 32.500 0.005 0.000 0.715 55 K HN 0.121 nan 8.250 nan 0.000 0.439 56 A N 0.499 123.320 122.820 0.002 0.000 2.209 56 A HA 0.045 4.365 4.320 0.000 0.000 0.212 56 A C 2.071 179.660 177.584 0.008 0.000 1.158 56 A CA 1.139 53.173 52.037 -0.004 0.000 0.742 56 A CB -0.649 18.337 19.000 -0.023 0.000 0.790 56 A HN 0.541 nan 8.150 nan 0.000 0.472 57 G N -0.872 107.936 108.800 0.013 0.000 2.422 57 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 57 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 57 G C 1.620 176.545 174.900 0.042 0.000 1.146 57 G CA 1.643 46.753 45.100 0.017 0.000 0.769 57 G HN 0.459 nan 8.290 nan 0.000 0.547 58 T N 0.195 114.786 114.554 0.063 0.000 2.833 58 T HA -0.068 4.282 4.350 0.000 0.000 0.269 58 T C 2.206 177.028 174.700 0.202 0.000 1.054 58 T CA 1.878 64.039 62.100 0.101 0.000 1.135 58 T CB -0.214 68.716 68.868 0.104 0.000 0.869 58 T HN 0.540 nan 8.240 nan 0.000 0.466 59 E N 0.403 120.724 120.200 0.202 0.000 2.072 59 E HA -0.001 4.349 4.350 0.000 0.000 0.191 59 E C 2.205 178.922 176.600 0.195 0.000 0.985 59 E CA 0.976 57.534 56.400 0.263 0.000 0.801 59 E CB -0.184 29.474 29.700 -0.069 0.000 0.750 59 E HN 0.477 nan 8.360 nan 0.000 0.452 60 L N 0.542 121.810 121.223 0.074 0.000 2.362 60 L HA -0.102 4.238 4.340 0.000 0.000 0.219 60 L C 1.983 178.877 176.870 0.040 0.000 1.134 60 L CA 0.365 55.221 54.840 0.027 0.000 0.807 60 L CB -0.067 41.989 42.059 -0.006 0.000 0.927 60 L HN 0.035 nan 8.230 nan 0.000 0.447 61 V N -1.227 118.726 119.914 0.064 0.000 2.735 61 V HA 0.000 4.120 4.120 0.000 0.000 0.234 61 V C 1.901 177.996 176.094 0.000 0.000 1.121 61 V CA 0.775 63.090 62.300 0.024 0.000 1.160 61 V CB -0.410 31.416 31.823 0.006 0.000 0.908 61 V HN 0.261 nan 8.190 nan 0.000 0.495 62 N N 0.779 119.482 118.700 0.004 0.000 2.069 62 N HA -0.141 4.599 4.740 0.000 0.000 0.191 62 N C 1.591 176.973 175.510 -0.213 0.000 1.031 62 N CA 1.771 54.731 53.050 -0.150 0.000 0.852 62 N CB -0.574 37.830 38.487 -0.138 0.000 1.018 62 N HN 0.441 nan 8.380 nan 0.000 0.423 63 F N 0.321 120.292 119.950 0.034 0.000 2.293 63 F HA 0.023 4.550 4.527 0.000 0.000 0.300 63 F C 2.011 177.880 175.800 0.114 0.000 1.086 63 F CA 0.173 58.270 58.000 0.160 0.000 1.375 63 F CB -0.314 38.764 39.000 0.129 0.000 1.045 63 F HN 0.013 nan 8.300 nan 0.000 0.516 64 L N -0.914 120.416 121.223 0.178 0.000 2.217 64 L HA -0.106 4.234 4.340 0.000 0.000 0.211 64 L C 2.468 179.413 176.870 0.124 0.000 1.107 64 L CA 1.379 56.290 54.840 0.118 0.000 0.783 64 L CB -0.923 41.152 42.059 0.027 0.000 0.919 64 L HN 0.090 nan 8.230 nan 0.000 0.442 65 S N -1.248 114.419 115.700 -0.054 0.000 2.355 65 S HA -0.218 4.252 4.470 0.000 0.000 0.222 65 S C 2.036 176.580 174.600 -0.094 0.000 1.031 65 S CA 1.442 59.545 58.200 -0.162 0.000 0.993 65 S CB -0.497 62.461 63.200 -0.403 0.000 0.859 65 S HN 0.614 nan 8.310 nan 0.000 0.453 66 Y N -0.062 120.285 120.300 0.079 0.000 2.352 66 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 66 Y C 2.107 178.079 175.900 0.119 0.000 1.136 66 Y CA 0.920 59.059 58.100 0.067 0.000 1.227 66 Y CB -0.405 38.077 38.460 0.036 0.000 0.991 66 Y HN 0.390 nan 8.280 nan 0.000 0.545 67 F N 0.127 120.177 119.950 0.167 0.000 2.171 67 F HA -0.204 4.323 4.527 0.000 0.000 0.300 67 F C 1.951 177.795 175.800 0.073 0.000 1.090 67 F CA 1.233 59.304 58.000 0.117 0.000 1.293 67 F CB -0.412 38.648 39.000 0.102 0.000 1.013 67 F HN -0.200 nan 8.300 nan 0.000 0.486 68 V N 0.008 119.999 119.914 0.129 0.000 2.591 68 V HA -0.135 3.985 4.120 0.000 0.000 0.249 68 V C 1.156 177.233 176.094 -0.029 0.000 1.053 68 V CA 0.959 63.268 62.300 0.015 0.000 1.068 68 V CB -0.675 31.198 31.823 0.083 0.000 0.689 68 V HN 0.216 nan 8.190 nan 0.000 0.462 72 T N -2.121 112.426 114.554 -0.013 0.000 3.705 72 T HA 0.286 4.636 4.350 0.000 0.000 0.267 72 T C 0.358 175.052 174.700 -0.010 0.000 0.954 72 T CA 0.951 63.043 62.100 -0.013 0.000 1.149 72 T CB -0.375 68.484 68.868 -0.014 0.000 1.118 72 T HN 0.520 nan 8.240 nan 0.000 0.414 76 T N 1.739 116.291 114.554 -0.004 0.000 2.930 76 T HA 0.434 4.784 4.350 0.000 0.000 0.306 76 T C 0.087 174.785 174.700 -0.003 0.000 1.045 76 T CA 0.345 62.443 62.100 -0.003 0.000 1.134 76 T CB 0.553 69.419 68.868 -0.003 0.000 0.961 76 T HN 0.594 nan 8.240 nan 0.000 0.545 77 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 77 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481