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_Q DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NXLSYFVELG TQPA 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 0.000 177.581 177.584 -0.005 0.000 0.000 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.000 3 K N -0.943 119.453 120.400 -0.006 0.000 4.018 3 K HA -0.218 4.102 4.320 -0.000 0.000 0.416 3 K C 0.122 176.717 176.600 -0.008 0.000 0.464 3 K CA 2.294 58.577 56.287 -0.007 0.000 1.816 3 K CB -1.333 31.163 32.500 -0.007 0.000 0.928 3 K HN 0.751 nan 8.250 nan 0.000 0.497 4 E N 0.700 120.896 120.200 -0.006 0.000 2.989 4 E HA 0.134 4.484 4.350 -0.000 0.000 0.207 4 E C -1.626 174.971 176.600 -0.005 0.000 0.989 4 E CA -0.541 55.855 56.400 -0.006 0.000 1.186 4 E CB 0.670 30.367 29.700 -0.006 0.000 1.141 4 E HN 0.315 nan 8.360 nan 0.000 0.454 5 P HA 0.099 nan 4.420 nan 0.000 0.252 5 P C 0.615 177.913 177.300 -0.004 0.000 1.218 5 P CA 0.287 63.384 63.100 -0.004 0.000 0.807 5 P CB 0.503 32.201 31.700 -0.004 0.000 1.072 6 C N -0.741 118.556 119.300 -0.005 0.000 3.905 6 C HA 0.282 4.742 4.460 -0.000 0.000 0.330 6 C C 1.325 176.310 174.990 -0.008 0.000 2.776 6 C CA -0.122 58.893 59.018 -0.005 0.000 1.565 6 C CB -1.017 26.719 27.740 -0.006 0.000 3.175 6 C HN -0.014 nan 8.230 nan 0.000 0.359 7 V N 0.241 120.150 119.914 -0.009 0.000 2.840 7 V HA 0.160 4.280 4.120 -0.000 0.000 0.234 7 V C 2.259 178.348 176.094 -0.008 0.000 1.159 7 V CA 1.021 63.313 62.300 -0.013 0.000 1.194 7 V CB -0.441 31.372 31.823 -0.016 0.000 0.971 7 V HN 0.325 nan 8.190 nan 0.000 0.494 8 E N 1.747 121.944 120.200 -0.004 0.000 2.160 8 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 8 E C 2.403 179.008 176.600 0.009 0.000 0.991 8 E CA 1.742 58.142 56.400 -0.000 0.000 0.810 8 E CB -0.456 29.242 29.700 -0.003 0.000 0.742 8 E HN 0.737 nan 8.360 nan 0.000 0.466 9 S N 0.633 116.339 115.700 0.010 0.000 2.399 9 S HA -0.083 4.386 4.470 -0.000 0.000 0.231 9 S C 2.140 176.759 174.600 0.033 0.000 1.022 9 S CA 0.702 58.913 58.200 0.018 0.000 0.983 9 S CB -0.475 62.734 63.200 0.014 0.000 0.803 9 S HN 0.202 nan 8.310 nan 0.000 0.480 10 L N 1.030 122.269 121.223 0.027 0.000 2.313 10 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 10 L C 2.480 179.398 176.870 0.081 0.000 1.119 10 L CA 0.308 55.173 54.840 0.042 0.000 0.809 10 L CB -0.597 41.462 42.059 -0.001 0.000 0.933 10 L HN 0.217 nan 8.230 nan 0.000 0.449 11 V N 0.004 119.957 119.914 0.063 0.000 2.295 11 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 11 V C 2.705 178.887 176.094 0.147 0.000 1.049 11 V CA 2.170 64.528 62.300 0.096 0.000 1.024 11 V CB -0.758 31.092 31.823 0.045 0.000 0.648 11 V HN 0.625 nan 8.190 nan 0.000 0.447 12 S N -0.029 115.729 115.700 0.097 0.000 2.383 12 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 12 S C 1.889 176.586 174.600 0.162 0.000 1.026 12 S CA 1.430 59.691 58.200 0.102 0.000 0.981 12 S CB -0.468 62.762 63.200 0.050 0.000 0.818 12 S HN 0.702 nan 8.310 nan 0.000 0.472 13 Q N -0.704 119.185 119.800 0.147 0.000 2.172 13 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 13 Q C 1.820 177.928 176.000 0.181 0.000 0.964 13 Q CA 1.217 57.104 55.803 0.141 0.000 0.855 13 Q CB -0.296 28.509 28.738 0.111 0.000 0.918 13 Q HN 0.706 nan 8.270 nan 0.000 0.444 14 Y N -0.095 120.255 120.300 0.084 0.000 2.373 14 Y HA -0.169 4.381 4.550 -0.000 0.000 0.293 14 Y C 1.753 177.712 175.900 0.098 0.000 1.129 14 Y CA 0.648 58.790 58.100 0.070 0.000 1.226 14 Y CB -0.016 38.481 38.460 0.061 0.000 1.000 14 Y HN 0.083 nan 8.280 nan 0.000 0.549 15 F N 0.883 120.865 119.950 0.055 0.000 2.146 15 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 15 F C 1.917 177.687 175.800 -0.049 0.000 1.096 15 F CA 1.699 59.696 58.000 -0.005 0.000 1.275 15 F CB -0.336 38.685 39.000 0.035 0.000 1.008 15 F HN 0.012 nan 8.300 nan 0.000 0.480 16 Q N -0.303 119.531 119.800 0.058 0.000 2.373 16 Q HA -0.031 4.309 4.340 -0.000 0.000 0.206 16 Q C 1.616 177.556 176.000 -0.100 0.000 0.942 16 Q CA 0.815 56.600 55.803 -0.031 0.000 0.953 16 Q CB -0.102 28.686 28.738 0.083 0.000 1.022 16 Q HN 0.384 nan 8.270 nan 0.000 0.502 17 T N -0.181 114.266 114.554 -0.179 0.000 2.668 17 T HA -0.091 4.259 4.350 -0.000 0.000 0.258 17 T C 1.861 176.466 174.700 -0.158 0.000 1.051 17 T CA 1.137 63.123 62.100 -0.191 0.000 1.155 17 T CB -0.068 68.598 68.868 -0.336 0.000 0.864 17 T HN 0.092 nan 8.240 nan 0.000 0.413 18 V N 1.877 121.664 119.914 -0.212 0.000 3.041 18 V HA -0.088 4.032 4.120 -0.000 0.000 0.260 18 V C 2.640 178.690 176.094 -0.073 0.000 1.105 18 V CA 1.368 63.615 62.300 -0.088 0.000 1.125 18 V CB -1.177 30.573 31.823 -0.122 0.000 0.730 18 V HN 0.558 nan 8.190 nan 0.000 0.479 19 T N -0.013 114.439 114.554 -0.170 0.000 2.720 19 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 19 T C 1.584 176.249 174.700 -0.058 0.000 1.037 19 T CA 1.833 63.846 62.100 -0.146 0.000 1.144 19 T CB -0.248 68.517 68.868 -0.171 0.000 0.864 19 T HN 0.538 nan 8.240 nan 0.000 0.444 20 D N -0.545 119.841 120.400 -0.024 0.000 2.271 20 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 20 D C 1.700 178.024 176.300 0.039 0.000 0.967 20 D CA 0.419 54.422 54.000 0.005 0.000 0.867 20 D CB -0.102 40.707 40.800 0.014 0.000 0.960 20 D HN 0.455 nan 8.370 nan 0.000 0.509 21 Y N 1.925 122.178 120.300 -0.078 0.000 2.224 21 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 21 Y C 2.385 178.248 175.900 -0.061 0.000 1.146 21 Y CA 1.665 59.724 58.100 -0.069 0.000 1.182 21 Y CB -0.106 38.304 38.460 -0.083 0.000 0.983 21 Y HN -0.083 nan 8.280 nan 0.000 0.524 22 G N 0.042 108.775 108.800 -0.111 0.000 2.422 22 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 22 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 22 G C 1.542 176.345 174.900 -0.162 0.000 1.140 22 G CA 0.763 45.755 45.100 -0.180 0.000 0.775 22 G HN 0.360 nan 8.290 nan 0.000 0.545 23 K N 0.593 120.929 120.400 -0.107 0.000 2.057 23 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 23 K C 2.042 178.583 176.600 -0.098 0.000 1.050 23 K CA 1.292 57.530 56.287 -0.081 0.000 0.935 23 K CB -0.102 32.370 32.500 -0.046 0.000 0.715 23 K HN 0.189 nan 8.250 nan 0.000 0.439 24 D N 1.148 121.475 120.400 -0.121 0.000 2.144 24 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 24 D C 1.983 178.187 176.300 -0.159 0.000 0.984 24 D CA 1.101 55.029 54.000 -0.119 0.000 0.834 24 D CB -0.042 40.694 40.800 -0.105 0.000 0.955 24 D HN 0.183 nan 8.370 nan 0.000 0.465 25 L N 0.125 121.199 121.223 -0.247 0.000 2.109 25 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 25 L C 2.663 179.450 176.870 -0.138 0.000 1.086 25 L CA 0.618 55.322 54.840 -0.226 0.000 0.760 25 L CB -0.298 41.571 42.059 -0.316 0.000 0.910 25 L HN -0.032 nan 8.230 nan 0.000 0.437 26 M N -0.590 118.938 119.600 -0.120 0.000 2.229 26 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 26 M C 2.033 178.296 176.300 -0.063 0.000 1.063 26 M CA 1.557 56.808 55.300 -0.081 0.000 1.114 26 M CB -0.334 32.224 32.600 -0.069 0.000 1.387 26 M HN 0.222 nan 8.290 nan 0.000 0.420 27 E N 0.548 120.710 120.200 -0.063 0.000 2.153 27 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 27 E C 1.862 178.436 176.600 -0.043 0.000 0.988 27 E CA 1.044 57.416 56.400 -0.047 0.000 0.811 27 E CB -0.035 29.639 29.700 -0.043 0.000 0.746 27 E HN 0.509 nan 8.360 nan 0.000 0.466 28 K N 0.296 120.664 120.400 -0.053 0.000 2.155 28 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 28 K C 2.065 178.642 176.600 -0.040 0.000 1.052 28 K CA 0.774 57.034 56.287 -0.045 0.000 0.948 28 K CB 0.201 32.670 32.500 -0.052 0.000 0.728 28 K HN -0.017 nan 8.250 nan 0.000 0.448 29 V N 1.752 121.639 119.914 -0.045 0.000 2.591 29 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 29 V C 1.727 177.803 176.094 -0.030 0.000 1.053 29 V CA 1.442 63.719 62.300 -0.038 0.000 1.068 29 V CB -0.319 31.479 31.823 -0.042 0.000 0.689 29 V HN 0.227 nan 8.190 nan 0.000 0.462 30 K N 1.239 121.620 120.400 -0.031 0.000 2.442 30 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 30 K C 0.809 177.397 176.600 -0.021 0.000 1.042 30 K CA 0.995 57.267 56.287 -0.025 0.000 0.958 30 K CB -0.073 32.412 32.500 -0.025 0.000 0.766 30 K HN 0.595 nan 8.250 nan 0.000 0.474 31 S N 1.873 117.560 115.700 -0.022 0.000 2.475 31 S HA 0.303 4.773 4.470 -0.000 0.000 0.249 31 S C -1.995 172.594 174.600 -0.017 0.000 1.298 31 S CA -1.492 56.697 58.200 -0.018 0.000 1.125 31 S CB 0.817 64.006 63.200 -0.018 0.000 1.054 31 S HN -0.022 nan 8.310 nan 0.000 0.484 32 P HA 0.382 nan 4.420 nan 0.000 0.277 32 P C -0.699 176.594 177.300 -0.012 0.000 1.276 32 P CA -0.217 62.875 63.100 -0.014 0.000 0.788 32 P CB 0.537 32.228 31.700 -0.013 0.000 1.114 33 E N -0.106 120.088 120.200 -0.011 0.000 2.367 33 E HA 0.518 4.868 4.350 -0.000 0.000 0.273 33 E C -1.649 174.946 176.600 -0.008 0.000 0.903 33 E CA -1.064 55.330 56.400 -0.009 0.000 0.764 33 E CB 1.884 31.579 29.700 -0.009 0.000 1.252 33 E HN 0.425 nan 8.360 nan 0.000 0.446 34 L N 1.885 123.104 121.223 -0.007 0.000 2.457 34 L HA 0.338 4.678 4.340 -0.000 0.000 0.266 34 L C -1.081 175.787 176.870 -0.003 0.000 0.979 34 L CA -0.331 54.506 54.840 -0.006 0.000 0.857 34 L CB 1.480 43.535 42.059 -0.007 0.000 1.213 34 L HN 0.487 nan 8.230 nan 0.000 0.418 35 Q N 1.841 121.641 119.800 -0.000 0.000 2.527 35 Q HA 0.684 5.024 4.340 -0.000 0.000 0.220 35 Q C 0.264 176.269 176.000 0.008 0.000 1.014 35 Q CA 0.276 56.081 55.803 0.004 0.000 0.978 35 Q CB 1.691 30.432 28.738 0.005 0.000 1.245 35 Q HN 0.666 nan 8.270 nan 0.000 0.513 36 A N -0.005 122.824 122.820 0.014 0.000 2.127 36 A HA 0.015 4.335 4.320 -0.000 0.000 0.204 36 A C 1.282 178.888 177.584 0.037 0.000 1.243 36 A CA 0.406 52.455 52.037 0.021 0.000 0.887 36 A CB -0.022 18.989 19.000 0.018 0.000 0.933 36 A HN 0.676 nan 8.150 nan 0.000 0.479 37 E N 1.214 121.437 120.200 0.039 0.000 2.409 37 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 37 E C 1.551 178.201 176.600 0.083 0.000 1.024 37 E CA 1.138 57.573 56.400 0.059 0.000 0.861 37 E CB -0.567 29.158 29.700 0.042 0.000 0.788 37 E HN 0.419 nan 8.360 nan 0.000 0.521 38 A N 1.843 124.701 122.820 0.064 0.000 1.898 38 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 38 A C 2.144 179.807 177.584 0.133 0.000 1.181 38 A CA 1.607 53.691 52.037 0.078 0.000 0.620 38 A CB -0.254 18.771 19.000 0.042 0.000 0.819 38 A HN 0.214 nan 8.150 nan 0.000 0.442 39 K N 0.150 120.607 120.400 0.096 0.000 2.361 39 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 39 K C 2.166 178.858 176.600 0.154 0.000 1.039 39 K CA 0.910 57.256 56.287 0.098 0.000 1.001 39 K CB 0.047 32.550 32.500 0.005 0.000 0.795 39 K HN 0.627 nan 8.250 nan 0.000 0.495 40 S N 0.279 116.062 115.700 0.138 0.000 2.402 40 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 40 S C 1.974 176.672 174.600 0.163 0.000 1.021 40 S CA 0.577 58.853 58.200 0.127 0.000 0.974 40 S CB -0.487 62.772 63.200 0.097 0.000 0.800 40 S HN 0.432 nan 8.310 nan 0.000 0.484 41 Y N 1.033 121.386 120.300 0.089 0.000 2.314 41 Y HA 0.062 4.611 4.550 -0.000 0.000 0.293 41 Y C 1.897 177.854 175.900 0.093 0.000 1.129 41 Y CA 0.968 59.112 58.100 0.073 0.000 1.201 41 Y CB -0.430 38.065 38.460 0.060 0.000 0.999 41 Y HN 0.285 nan 8.280 nan 0.000 0.541 42 F N 1.292 121.239 119.950 -0.004 0.000 2.202 42 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 42 F C 1.922 177.642 175.800 -0.134 0.000 1.082 42 F CA 2.114 60.072 58.000 -0.070 0.000 1.313 42 F CB -0.055 38.952 39.000 0.012 0.000 1.024 42 F HN 0.177 nan 8.300 nan 0.000 0.495 43 E N -0.245 119.998 120.200 0.071 0.000 2.042 43 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 43 E C 2.110 178.638 176.600 -0.119 0.000 0.974 43 E CA 0.780 57.183 56.400 0.004 0.000 0.806 43 E CB -0.121 29.614 29.700 0.058 0.000 0.769 43 E HN 0.353 nan 8.360 nan 0.000 0.451 44 K N 0.866 121.182 120.400 -0.141 0.000 2.009 44 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 44 K C 2.449 178.889 176.600 -0.266 0.000 1.049 44 K CA 1.483 57.673 56.287 -0.162 0.000 0.929 44 K CB -0.332 32.107 32.500 -0.101 0.000 0.714 44 K HN -0.056 nan 8.250 nan 0.000 0.440 45 S N 0.894 116.278 115.700 -0.526 0.000 2.402 45 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 45 S C 1.940 176.335 174.600 -0.340 0.000 1.021 45 S CA 1.298 59.188 58.200 -0.517 0.000 0.974 45 S CB -0.016 62.635 63.200 -0.914 0.000 0.800 45 S HN 0.227 nan 8.310 nan 0.000 0.484 46 K N 0.497 120.685 120.400 -0.352 0.000 2.155 46 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 46 K C 1.773 178.275 176.600 -0.163 0.000 1.052 46 K CA 1.240 57.365 56.287 -0.270 0.000 0.948 46 K CB -0.076 32.243 32.500 -0.301 0.000 0.728 46 K HN 0.449 nan 8.250 nan 0.000 0.448 47 E N 0.135 120.251 120.200 -0.141 0.000 2.347 47 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 47 E C 1.234 177.787 176.600 -0.078 0.000 1.008 47 E CA 0.638 56.985 56.400 -0.088 0.000 0.852 47 E CB 0.242 29.900 29.700 -0.069 0.000 0.783 47 E HN 0.403 nan 8.360 nan 0.000 0.505 48 Q N 0.003 119.744 119.800 -0.098 0.000 2.319 48 Q HA 0.048 4.388 4.340 -0.000 0.000 0.202 48 Q C 1.602 177.561 176.000 -0.068 0.000 0.896 48 Q CA -0.156 55.603 55.803 -0.073 0.000 0.942 48 Q CB 0.418 29.112 28.738 -0.073 0.000 1.083 48 Q HN 0.150 nan 8.270 nan 0.000 0.510 49 L N -0.167 121.008 121.223 -0.080 0.000 2.084 49 L HA -0.049 4.290 4.340 -0.000 0.000 0.202 49 L C 2.301 179.143 176.870 -0.047 0.000 1.074 49 L CA 1.946 56.745 54.840 -0.069 0.000 0.757 49 L CB -0.660 41.347 42.059 -0.087 0.000 0.918 49 L HN 0.050 nan 8.230 nan 0.000 0.444 50 T N -0.350 114.177 114.554 -0.044 0.000 2.904 50 T HA 0.030 4.380 4.350 -0.000 0.000 0.267 50 T C -0.812 173.874 174.700 -0.024 0.000 1.059 50 T CA 0.863 62.944 62.100 -0.031 0.000 1.137 50 T CB -0.749 68.102 68.868 -0.028 0.000 0.879 50 T HN 0.213 nan 8.240 nan 0.000 0.467 51 P HA 0.092 nan 4.420 nan 0.000 0.239 51 P C 0.959 178.250 177.300 -0.015 0.000 1.184 51 P CA 0.660 63.749 63.100 -0.018 0.000 0.760 51 P CB -0.157 31.531 31.700 -0.020 0.000 0.884 52 L N -5.730 115.483 121.223 -0.017 0.000 2.547 52 L HA 0.295 4.635 4.340 -0.000 0.000 0.218 52 L C 1.910 178.774 176.870 -0.010 0.000 1.048 52 L CA 0.776 55.609 54.840 -0.012 0.000 0.859 52 L CB -0.887 41.164 42.059 -0.014 0.000 1.128 52 L HN -0.228 nan 8.230 nan 0.000 0.483 53 I N 0.257 120.820 120.570 -0.013 0.000 2.270 53 I HA -0.008 4.162 4.170 -0.000 0.000 0.239 53 I C 1.931 178.044 176.117 -0.007 0.000 1.080 53 I CA 0.787 62.081 61.300 -0.010 0.000 1.383 53 I CB -0.151 37.842 38.000 -0.013 0.000 1.097 53 I HN 0.110 nan 8.210 nan 0.000 0.420 54 K N 1.154 121.549 120.400 -0.009 0.000 2.504 54 K HA -0.075 4.245 4.320 -0.000 0.000 0.195 54 K C 1.746 178.344 176.600 -0.003 0.000 1.036 54 K CA 0.624 56.907 56.287 -0.006 0.000 0.984 54 K CB -0.225 32.270 32.500 -0.008 0.000 0.788 54 K HN 0.099 nan 8.250 nan 0.000 0.488 55 K N 0.006 120.404 120.400 -0.003 0.000 2.442 55 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 55 K C 1.522 178.124 176.600 0.004 0.000 1.042 55 K CA 0.792 57.078 56.287 -0.001 0.000 0.958 55 K CB 0.012 32.511 32.500 -0.002 0.000 0.766 55 K HN 0.141 nan 8.250 nan 0.000 0.474 56 A N 0.618 123.440 122.820 0.004 0.000 2.125 56 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 56 A C 2.100 179.691 177.584 0.012 0.000 1.156 56 A CA 1.572 53.614 52.037 0.009 0.000 0.671 56 A CB -0.789 18.216 19.000 0.008 0.000 0.794 56 A HN 0.512 nan 8.150 nan 0.000 0.459 57 G N -1.082 107.723 108.800 0.009 0.000 2.453 57 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 57 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 57 G C 1.573 176.481 174.900 0.014 0.000 1.201 57 G CA 1.537 46.643 45.100 0.010 0.000 0.784 57 G HN 0.465 nan 8.290 nan 0.000 0.545 58 T N 0.132 114.693 114.554 0.012 0.000 3.227 58 T HA 0.103 4.453 4.350 -0.000 0.000 0.257 58 T C 1.552 176.264 174.700 0.020 0.000 1.162 58 T CA 1.147 63.256 62.100 0.015 0.000 1.051 58 T CB -0.201 68.673 68.868 0.011 0.000 0.953 58 T HN 0.512 nan 8.240 nan 0.000 0.535 59 E N -0.847 119.366 120.200 0.022 0.000 2.601 59 E HA 0.311 4.660 4.350 -0.000 0.000 0.219 59 E C 1.246 177.867 176.600 0.036 0.000 0.964 59 E CA -0.078 56.338 56.400 0.026 0.000 1.050 59 E CB 0.770 30.482 29.700 0.020 0.000 1.068 59 E HN 0.373 nan 8.360 nan 0.000 0.496 60 L N -0.517 120.727 121.223 0.034 0.000 2.678 60 L HA 0.202 4.542 4.340 -0.000 0.000 0.211 60 L C 1.903 178.798 176.870 0.042 0.000 1.043 60 L CA 0.206 55.071 54.840 0.040 0.000 0.881 60 L CB 0.295 42.372 42.059 0.030 0.000 1.361 60 L HN -0.010 nan 8.230 nan 0.000 0.484 61 V N 2.062 121.994 119.914 0.030 0.000 2.332 61 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 61 V C 1.167 177.279 176.094 0.030 0.000 1.055 61 V CA 1.766 64.080 62.300 0.024 0.000 1.038 61 V CB -0.614 31.216 31.823 0.013 0.000 0.651 61 V HN 0.758 nan 8.190 nan 0.000 0.450 65 S N -0.723 114.981 115.700 0.006 0.000 2.383 65 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 65 S C 1.817 176.327 174.600 -0.151 0.000 1.030 65 S CA 2.202 60.340 58.200 -0.104 0.000 1.002 65 S CB -0.367 62.701 63.200 -0.219 0.000 0.829 65 S HN 0.550 nan 8.310 nan 0.000 0.467 66 Y N 0.205 120.413 120.300 -0.153 0.000 2.114 66 Y HA -0.031 4.519 4.550 -0.000 0.000 0.284 66 Y C 2.079 177.873 175.900 -0.178 0.000 1.143 66 Y CA 1.848 59.800 58.100 -0.247 0.000 1.135 66 Y CB -0.673 37.499 38.460 -0.480 0.000 0.980 66 Y HN 0.304 nan 8.280 nan 0.000 0.499 67 F N -1.535 118.519 119.950 0.173 0.000 2.293 67 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 67 F C 2.124 177.956 175.800 0.053 0.000 1.086 67 F CA 0.339 58.394 58.000 0.091 0.000 1.375 67 F CB -0.396 38.645 39.000 0.069 0.000 1.045 67 F HN -0.134 nan 8.300 nan 0.000 0.516 68 V N -0.016 120.014 119.914 0.193 0.000 2.379 68 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 68 V C 2.245 178.382 176.094 0.073 0.000 1.044 68 V CA 2.071 64.436 62.300 0.108 0.000 1.036 68 V CB -0.452 31.407 31.823 0.061 0.000 0.664 68 V HN 0.328 nan 8.190 nan 0.000 0.453 69 E N -0.316 119.912 120.200 0.047 0.000 2.152 69 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 69 E C 2.196 178.829 176.600 0.055 0.000 0.983 69 E CA 0.593 57.008 56.400 0.024 0.000 0.818 69 E CB 0.009 29.696 29.700 -0.021 0.000 0.758 69 E HN 0.423 nan 8.360 nan 0.000 0.467 70 L N 0.346 121.629 121.223 0.101 0.000 2.156 70 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 70 L C 2.109 179.046 176.870 0.112 0.000 1.095 70 L CA 1.897 56.814 54.840 0.128 0.000 0.770 70 L CB -1.020 41.171 42.059 0.220 0.000 0.914 70 L HN 0.267 nan 8.230 nan 0.000 0.439 71 G N -1.396 107.472 108.800 0.113 0.000 2.421 71 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 71 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 71 G C 1.313 176.243 174.900 0.050 0.000 1.143 71 G CA 0.940 46.086 45.100 0.077 0.000 0.784 71 G HN 0.419 nan 8.290 nan 0.000 0.541 72 T N 0.162 114.744 114.554 0.046 0.000 3.081 72 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 72 T C 2.042 176.758 174.700 0.027 0.000 1.100 72 T CA 0.711 62.829 62.100 0.030 0.000 1.038 72 T CB 0.352 69.234 68.868 0.023 0.000 0.962 72 T HN 0.276 nan 8.240 nan 0.000 0.516 73 Q N 2.200 122.022 119.800 0.036 0.000 2.002 73 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 73 Q C -0.657 175.358 176.000 0.025 0.000 0.988 73 Q CA 1.982 57.804 55.803 0.032 0.000 0.843 73 Q CB -1.216 27.547 28.738 0.043 0.000 0.908 73 Q HN 0.327 nan 8.270 nan 0.000 0.420 74 P HA 0.034 nan 4.420 nan 0.000 0.222 74 P C -0.621 176.688 177.300 0.016 0.000 1.147 74 P CA 1.200 64.312 63.100 0.021 0.000 0.790 74 P CB -0.112 31.601 31.700 0.022 0.000 0.780 75 A N 0.000 122.830 122.820 0.016 0.000 0.000 75 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 A CA 0.000 52.044 52.037 0.013 0.000 0.000 75 A CB 0.000 19.008 19.000 0.013 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000