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 1wri_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYKVTLKTPD GDITFDVEPG ERLIDIGSEK ADLPLSCQAG ACSTCLGKIV DATA SEQUENCE SGTVDQSEGS FLDDEQIEQG YVLTCIAIPE SDVVIETHKE DEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.470 177.584 -0.189 0.000 1.274 1 A CA 0.000 51.916 52.037 -0.201 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 2 Y N 1.128 121.421 120.300 -0.012 0.000 2.316 2 Y HA 0.508 5.058 4.550 0.001 0.000 0.331 2 Y C 0.815 176.673 175.900 -0.070 0.000 1.083 2 Y CA -0.111 57.967 58.100 -0.036 0.000 1.206 2 Y CB 1.210 39.650 38.460 -0.035 0.000 1.195 2 Y HN 0.644 nan 8.280 nan 0.000 0.497 3 K N 2.935 123.384 120.400 0.083 0.000 2.312 3 K HA 0.500 4.821 4.320 0.001 0.000 0.287 3 K C -1.440 175.074 176.600 -0.143 0.000 1.062 3 K CA -0.277 55.984 56.287 -0.043 0.000 0.934 3 K CB 0.390 32.873 32.500 -0.028 0.000 1.027 3 K HN 0.513 nan 8.250 nan 0.000 0.478 4 V N 4.084 123.783 119.914 -0.358 0.000 2.417 4 V HA 0.259 4.379 4.120 0.001 0.000 0.291 4 V C -0.416 175.364 176.094 -0.523 0.000 1.024 4 V CA -0.736 61.258 62.300 -0.510 0.000 0.861 4 V CB 1.800 33.135 31.823 -0.813 0.000 0.985 4 V HN 0.821 nan 8.190 nan 0.000 0.436 5 T N 6.654 121.048 114.554 -0.266 0.000 2.770 5 T HA 0.584 4.935 4.350 0.001 0.000 0.283 5 T C -0.334 174.325 174.700 -0.067 0.000 0.988 5 T CA -0.297 61.717 62.100 -0.143 0.000 0.957 5 T CB 0.764 69.588 68.868 -0.072 0.000 0.930 5 T HN 0.355 nan 8.240 nan 0.000 0.443 6 L N 3.991 125.228 121.223 0.023 0.000 2.265 6 L HA 0.441 4.781 4.340 0.001 0.000 0.289 6 L C 0.476 177.394 176.870 0.080 0.000 1.033 6 L CA -0.689 54.205 54.840 0.089 0.000 0.814 6 L CB 0.859 43.033 42.059 0.192 0.000 1.203 6 L HN 0.411 nan 8.230 nan 0.000 0.423 7 K N 3.115 123.550 120.400 0.060 0.000 2.231 7 K HA 0.246 4.567 4.320 0.001 0.000 0.275 7 K C 0.251 176.890 176.600 0.065 0.000 1.105 7 K CA -0.301 56.014 56.287 0.047 0.000 0.931 7 K CB 0.867 33.383 32.500 0.027 0.000 1.296 7 K HN 0.609 nan 8.250 nan 0.000 0.446 8 T N -0.836 113.753 114.554 0.057 0.000 2.912 8 T HA 0.296 4.647 4.350 0.001 0.000 0.280 8 T C -1.802 172.866 174.700 -0.052 0.000 0.989 8 T CA -2.049 60.072 62.100 0.034 0.000 0.995 8 T CB 1.376 70.267 68.868 0.039 0.000 1.077 8 T HN 0.087 nan 8.240 nan 0.000 0.531 9 P HA 0.050 nan 4.420 nan 0.000 0.221 9 P C 0.393 177.634 177.300 -0.099 0.000 1.145 9 P CA 0.841 63.858 63.100 -0.138 0.000 0.795 9 P CB 0.095 31.659 31.700 -0.227 0.000 0.775 10 D N -0.924 119.417 120.400 -0.100 0.000 2.501 10 D HA 0.360 5.001 4.640 0.001 0.000 0.226 10 D C 0.915 177.200 176.300 -0.025 0.000 1.198 10 D CA 0.341 54.307 54.000 -0.057 0.000 0.830 10 D CB 0.554 41.319 40.800 -0.059 0.000 1.014 10 D HN 0.074 nan 8.370 nan 0.000 0.496 11 G N 0.592 109.383 108.800 -0.015 0.000 2.362 11 G HA2 -0.061 3.900 3.960 0.001 0.000 0.656 11 G HA3 -0.061 3.900 3.960 0.001 0.000 0.656 11 G C -1.723 173.190 174.900 0.022 0.000 1.376 11 G CA -1.022 44.080 45.100 0.005 0.000 0.971 11 G HN -0.102 nan 8.290 nan 0.000 0.636 12 D N -0.541 119.876 120.400 0.028 0.000 2.175 12 D HA 0.704 5.344 4.640 0.001 0.000 0.248 12 D C -0.271 176.066 176.300 0.060 0.000 1.047 12 D CA -0.030 53.995 54.000 0.042 0.000 0.883 12 D CB 2.255 43.071 40.800 0.027 0.000 1.180 12 D HN 0.505 nan 8.370 nan 0.000 0.438 13 I N 0.415 121.042 120.570 0.095 0.000 2.582 13 I HA 0.315 4.486 4.170 0.001 0.000 0.292 13 I C -0.944 175.270 176.117 0.162 0.000 1.066 13 I CA -0.189 61.194 61.300 0.137 0.000 1.053 13 I CB 2.218 40.319 38.000 0.169 0.000 1.241 13 I HN 0.157 nan 8.210 nan 0.000 0.421 14 T N 7.816 122.454 114.554 0.140 0.000 2.829 14 T HA 0.775 5.126 4.350 0.001 0.000 0.280 14 T C -0.990 173.807 174.700 0.162 0.000 0.999 14 T CA -0.194 61.932 62.100 0.044 0.000 0.983 14 T CB 0.748 69.616 68.868 -0.000 0.000 0.968 14 T HN 0.390 nan 8.240 nan 0.000 0.446 15 F N -0.488 119.477 119.950 0.026 0.000 2.686 15 F HA 0.753 5.281 4.527 0.001 0.000 0.311 15 F C -1.182 174.640 175.800 0.036 0.000 1.128 15 F CA -1.377 56.639 58.000 0.027 0.000 0.946 15 F CB 0.961 39.976 39.000 0.025 0.000 1.336 15 F HN 0.194 nan 8.300 nan 0.000 0.457 16 D N 1.321 121.842 120.400 0.203 0.000 2.210 16 D HA 0.589 5.230 4.640 0.001 0.000 0.249 16 D C -0.840 175.594 176.300 0.223 0.000 1.062 16 D CA -0.156 53.919 54.000 0.125 0.000 0.891 16 D CB 2.291 43.143 40.800 0.085 0.000 1.186 16 D HN 0.472 nan 8.370 nan 0.000 0.432 17 V N 2.539 122.552 119.914 0.166 0.000 2.540 17 V HA 0.169 4.289 4.120 0.001 0.000 0.302 17 V C 0.201 176.368 176.094 0.123 0.000 1.035 17 V CA -0.932 61.486 62.300 0.196 0.000 0.873 17 V CB 1.950 33.914 31.823 0.235 0.000 0.992 17 V HN 0.358 nan 8.190 nan 0.000 0.428 18 E N 4.652 124.901 120.200 0.081 0.000 2.384 18 E HA 0.214 4.565 4.350 0.001 0.000 0.266 18 E C -2.454 174.166 176.600 0.033 0.000 1.012 18 E CA -1.831 54.577 56.400 0.013 0.000 0.901 18 E CB 0.768 30.477 29.700 0.015 0.000 0.967 18 E HN 0.384 nan 8.360 nan 0.000 0.435 19 P HA 0.033 nan 4.420 nan 0.000 0.263 19 P C 0.702 178.066 177.300 0.107 0.000 1.195 19 P CA 0.794 63.901 63.100 0.012 0.000 0.762 19 P CB 0.497 32.089 31.700 -0.180 0.000 0.799 20 G N 1.712 110.627 108.800 0.193 0.000 2.232 20 G HA2 -0.171 3.790 3.960 0.001 0.000 0.226 20 G HA3 -0.171 3.790 3.960 0.001 0.000 0.226 20 G C 0.149 175.107 174.900 0.096 0.000 0.996 20 G CA -0.400 44.770 45.100 0.117 0.000 0.626 20 G HN 0.482 nan 8.290 nan 0.000 0.509 21 E N 1.032 121.297 120.200 0.109 0.000 2.349 21 E HA 0.431 4.782 4.350 0.001 0.000 0.265 21 E C 0.849 177.506 176.600 0.095 0.000 1.064 21 E CA -0.514 55.941 56.400 0.091 0.000 0.886 21 E CB 0.575 30.331 29.700 0.094 0.000 1.036 21 E HN 0.455 nan 8.360 nan 0.000 0.413 22 R N 1.440 121.984 120.500 0.074 0.000 2.537 22 R HA -0.005 4.336 4.340 0.001 0.000 0.280 22 R C 1.465 177.827 176.300 0.104 0.000 1.058 22 R CA -0.171 55.972 56.100 0.071 0.000 1.057 22 R CB 0.205 30.535 30.300 0.050 0.000 0.973 22 R HN 0.337 nan 8.270 nan 0.000 0.438 23 L N 1.940 123.235 121.223 0.120 0.000 2.376 23 L HA 0.017 4.358 4.340 0.001 0.000 0.219 23 L C 1.672 178.660 176.870 0.197 0.000 1.133 23 L CA 1.304 56.272 54.840 0.213 0.000 0.816 23 L CB -0.400 41.770 42.059 0.185 0.000 0.933 23 L HN 0.582 nan 8.230 nan 0.000 0.449 24 I N 0.615 121.245 120.570 0.100 0.000 2.614 24 I HA -0.160 4.011 4.170 0.001 0.000 0.258 24 I C 1.704 177.823 176.117 0.004 0.000 1.189 24 I CA 1.161 62.491 61.300 0.051 0.000 1.462 24 I CB -0.477 37.538 38.000 0.024 0.000 1.092 24 I HN 0.270 nan 8.210 nan 0.000 0.442 25 D N 0.412 120.820 120.400 0.014 0.000 2.084 25 D HA -0.138 4.503 4.640 0.001 0.000 0.194 25 D C 2.258 178.510 176.300 -0.081 0.000 0.990 25 D CA 1.773 55.762 54.000 -0.020 0.000 0.826 25 D CB -0.179 40.624 40.800 0.006 0.000 0.971 25 D HN 0.354 nan 8.370 nan 0.000 0.453 26 I N 0.665 121.164 120.570 -0.120 0.000 2.500 26 I HA -0.032 4.138 4.170 0.001 0.000 0.252 26 I C 2.482 178.236 176.117 -0.606 0.000 1.142 26 I CA 0.728 61.836 61.300 -0.321 0.000 1.451 26 I CB -0.340 37.476 38.000 -0.305 0.000 1.093 26 I HN -0.016 nan 8.210 nan 0.000 0.430 27 G N 1.200 109.677 108.800 -0.537 0.000 2.476 27 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 27 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 27 G C 1.777 176.546 174.900 -0.219 0.000 1.164 27 G CA 1.245 46.097 45.100 -0.414 0.000 0.768 27 G HN 0.507 nan 8.290 nan 0.000 0.560 28 S N 0.287 115.908 115.700 -0.132 0.000 2.469 28 S HA -0.024 4.447 4.470 0.001 0.000 0.238 28 S C 1.875 176.417 174.600 -0.098 0.000 0.998 28 S CA 1.486 59.636 58.200 -0.084 0.000 0.957 28 S CB -0.137 63.028 63.200 -0.058 0.000 0.764 28 S HN 0.604 nan 8.310 nan 0.000 0.514 29 E N 0.805 120.915 120.200 -0.150 0.000 2.158 29 E HA 0.029 4.380 4.350 0.001 0.000 0.191 29 E C 1.578 178.100 176.600 -0.130 0.000 0.982 29 E CA 0.609 56.931 56.400 -0.130 0.000 0.823 29 E CB 0.130 29.741 29.700 -0.147 0.000 0.766 29 E HN 0.361 nan 8.360 nan 0.000 0.468 30 K N -0.592 119.695 120.400 -0.189 0.000 2.354 30 K HA 0.282 4.603 4.320 0.001 0.000 0.194 30 K C 0.223 176.792 176.600 -0.052 0.000 1.045 30 K CA 0.142 56.346 56.287 -0.138 0.000 1.026 30 K CB 1.591 33.958 32.500 -0.222 0.000 0.866 30 K HN -0.016 nan 8.250 nan 0.000 0.530 31 A N 1.029 123.825 122.820 -0.040 0.000 2.606 31 A HA 0.433 4.753 4.320 0.001 0.000 0.293 31 A C -1.678 175.921 177.584 0.026 0.000 1.082 31 A CA -0.799 51.251 52.037 0.021 0.000 0.685 31 A CB 1.072 20.115 19.000 0.073 0.000 1.284 31 A HN -0.021 nan 8.150 nan 0.000 0.408 32 D N 1.866 122.300 120.400 0.058 0.000 2.339 32 D HA 0.451 5.092 4.640 0.001 0.000 0.241 32 D C -0.699 175.668 176.300 0.111 0.000 1.183 32 D CA 0.552 54.589 54.000 0.063 0.000 0.859 32 D CB 0.924 41.762 40.800 0.063 0.000 1.067 32 D HN 0.381 nan 8.370 nan 0.000 0.484 33 L N 4.234 125.475 121.223 0.030 0.000 2.341 33 L HA 0.381 4.722 4.340 0.001 0.000 0.278 33 L C -2.176 174.626 176.870 -0.114 0.000 1.005 33 L CA -1.951 52.853 54.840 -0.060 0.000 0.818 33 L CB 2.185 44.217 42.059 -0.045 0.000 1.259 33 L HN 0.065 nan 8.230 nan 0.000 0.418 34 P HA 0.312 nan 4.420 nan 0.000 0.276 34 P C -1.323 175.904 177.300 -0.121 0.000 1.230 34 P CA -0.276 62.735 63.100 -0.148 0.000 0.776 34 P CB 1.409 32.997 31.700 -0.187 0.000 0.888 35 L N 1.880 123.054 121.223 -0.082 0.000 2.415 35 L HA 0.443 4.783 4.340 0.001 0.000 0.256 35 L C 0.820 177.652 176.870 -0.063 0.000 1.010 35 L CA -0.553 54.244 54.840 -0.072 0.000 0.826 35 L CB 1.299 43.326 42.059 -0.053 0.000 1.405 35 L HN 0.390 nan 8.230 nan 0.000 0.410 36 S N -0.345 115.316 115.700 -0.065 0.000 4.207 36 S HA 0.018 4.489 4.470 0.001 0.000 0.177 36 S C 1.367 175.939 174.600 -0.046 0.000 0.981 36 S CA 0.630 58.796 58.200 -0.056 0.000 1.097 36 S CB 0.057 63.215 63.200 -0.070 0.000 1.525 36 S HN 0.812 nan 8.310 nan 0.000 0.686 37 C N 2.064 121.333 119.300 -0.052 0.000 2.464 37 C HA 0.263 4.724 4.460 0.001 0.000 0.278 37 C C 1.197 176.170 174.990 -0.027 0.000 1.375 37 C CA 0.467 59.464 59.018 -0.035 0.000 1.761 37 C CB -1.526 26.194 27.740 -0.034 0.000 1.944 37 C HN 0.688 nan 8.230 nan 0.000 0.509 38 Q N -0.357 119.423 119.800 -0.033 0.000 2.468 38 Q HA -0.268 4.073 4.340 0.001 0.000 0.256 38 Q C 0.825 176.817 176.000 -0.012 0.000 0.984 38 Q CA 0.831 56.620 55.803 -0.023 0.000 1.110 38 Q CB -1.798 26.929 28.738 -0.018 0.000 1.527 38 Q HN 1.016 nan 8.270 nan 0.000 0.535 39 A N -1.240 121.574 122.820 -0.011 0.000 2.671 39 A HA 0.577 4.898 4.320 0.001 0.000 0.265 39 A C 1.205 178.796 177.584 0.012 0.000 1.148 39 A CA 0.870 52.908 52.037 0.002 0.000 0.977 39 A CB 0.741 19.744 19.000 0.004 0.000 1.242 39 A HN 0.938 nan 8.150 nan 0.000 0.591 40 G N -1.318 107.486 108.800 0.007 0.000 2.136 40 G HA2 0.049 4.010 3.960 0.001 0.000 0.242 40 G HA3 0.049 4.010 3.960 0.001 0.000 0.242 40 G C 0.750 175.688 174.900 0.063 0.000 0.989 40 G CA 0.530 45.647 45.100 0.029 0.000 0.682 40 G HN 1.693 nan 8.290 nan 0.000 0.522 41 A N -1.097 121.749 122.820 0.042 0.000 2.538 41 A HA 0.679 5.000 4.320 0.001 0.000 0.269 41 A C 1.230 178.860 177.584 0.076 0.000 1.231 41 A CA 1.381 53.477 52.037 0.099 0.000 0.948 41 A CB -0.392 18.646 19.000 0.064 0.000 1.110 41 A HN 2.004 nan 8.150 nan 0.000 0.529 42 C N -2.780 116.430 119.300 -0.149 0.000 3.295 42 C HA 0.828 5.289 4.460 0.001 0.000 0.370 42 C C 0.998 175.374 174.990 -1.024 0.000 1.974 42 C CA 0.351 59.055 59.018 -0.523 0.000 1.282 42 C CB 1.128 28.703 27.740 -0.274 0.000 2.380 42 C HN 0.576 nan 8.230 nan 0.000 0.443 43 S N -1.371 113.717 115.700 -1.019 0.000 2.730 43 S HA 0.155 4.626 4.470 0.001 0.000 0.244 43 S C 0.781 175.166 174.600 -0.359 0.000 1.022 43 S CA 0.574 58.323 58.200 -0.753 0.000 1.014 43 S CB -0.389 62.333 63.200 -0.796 0.000 0.963 43 S HN 0.863 nan 8.310 nan 0.000 0.540 44 T N 2.283 116.667 114.554 -0.284 0.000 2.759 44 T HA -0.132 4.219 4.350 0.001 0.000 0.269 44 T C 1.854 176.462 174.700 -0.154 0.000 1.042 44 T CA 1.786 63.778 62.100 -0.179 0.000 1.140 44 T CB -0.761 68.022 68.868 -0.142 0.000 0.864 44 T HN 0.899 nan 8.240 nan 0.000 0.455 45 C N 1.317 120.528 119.300 -0.148 0.000 2.559 45 C HA 0.597 5.057 4.460 0.001 0.000 0.300 45 C C 0.781 175.716 174.990 -0.092 0.000 1.288 45 C CA -1.679 57.265 59.018 -0.123 0.000 1.699 45 C CB -2.223 25.462 27.740 -0.092 0.000 1.819 45 C HN 0.301 nan 8.230 nan 0.000 0.600 46 L N 2.711 123.881 121.223 -0.089 0.000 2.525 46 L HA 0.514 4.855 4.340 0.001 0.000 0.278 46 L C 0.652 177.543 176.870 0.035 0.000 1.218 46 L CA 1.652 56.480 54.840 -0.020 0.000 0.878 46 L CB 0.147 42.180 42.059 -0.043 0.000 1.127 46 L HN 0.568 nan 8.230 nan 0.000 0.492 47 G N 3.618 112.475 108.800 0.095 0.000 2.949 47 G HA2 0.537 4.498 3.960 0.001 0.000 0.285 47 G HA3 0.537 4.498 3.960 0.001 0.000 0.285 47 G C -1.617 173.380 174.900 0.162 0.000 1.395 47 G CA -0.723 44.444 45.100 0.111 0.000 0.901 47 G HN 0.602 nan 8.290 nan 0.000 0.519 48 K N 0.119 120.564 120.400 0.074 0.000 2.471 48 K HA 0.507 4.828 4.320 0.001 0.000 0.252 48 K C -0.757 175.816 176.600 -0.045 0.000 0.938 48 K CA -0.670 55.595 56.287 -0.036 0.000 0.796 48 K CB 1.700 34.123 32.500 -0.128 0.000 1.161 48 K HN 0.374 nan 8.250 nan 0.000 0.425 49 I N 4.691 125.224 120.570 -0.063 0.000 2.471 49 I HA -0.004 4.167 4.170 0.001 0.000 0.286 49 I C 1.104 177.180 176.117 -0.067 0.000 1.079 49 I CA -0.287 60.981 61.300 -0.054 0.000 1.398 49 I CB 1.300 39.270 38.000 -0.050 0.000 1.403 49 I HN 0.479 nan 8.210 nan 0.000 0.530 50 V N 4.067 123.950 119.914 -0.053 0.000 2.685 50 V HA 0.019 4.140 4.120 0.001 0.000 0.244 50 V C 0.695 176.761 176.094 -0.047 0.000 1.054 50 V CA 0.983 63.254 62.300 -0.049 0.000 1.076 50 V CB -0.016 31.785 31.823 -0.037 0.000 0.725 50 V HN 0.903 nan 8.190 nan 0.000 0.467 51 S N -1.616 114.055 115.700 -0.048 0.000 2.547 51 S HA 0.724 5.194 4.470 0.001 0.000 0.270 51 S C -0.264 174.303 174.600 -0.056 0.000 1.150 51 S CA -0.053 58.119 58.200 -0.046 0.000 0.850 51 S CB 1.859 65.036 63.200 -0.039 0.000 1.118 51 S HN 1.500 nan 8.310 nan 0.000 0.461 52 G N 0.769 109.536 108.800 -0.056 0.000 2.698 52 G HA2 0.222 4.182 3.960 0.001 0.000 0.225 52 G HA3 0.222 4.182 3.960 0.001 0.000 0.225 52 G C -0.577 174.275 174.900 -0.079 0.000 1.345 52 G CA -0.310 44.747 45.100 -0.073 0.000 0.871 52 G HN 1.560 nan 8.290 nan 0.000 0.540 53 T N -0.216 114.273 114.554 -0.108 0.000 2.909 53 T HA 0.772 5.122 4.350 0.001 0.000 0.299 53 T C 0.086 174.707 174.700 -0.132 0.000 1.073 53 T CA 0.117 62.157 62.100 -0.100 0.000 0.999 53 T CB 1.764 70.579 68.868 -0.088 0.000 1.098 53 T HN 2.016 nan 8.240 nan 0.000 0.477 54 V N -0.657 119.202 119.914 -0.092 0.000 3.001 54 V HA 0.818 4.938 4.120 0.001 0.000 0.314 54 V C -1.232 174.831 176.094 -0.053 0.000 1.099 54 V CA -1.074 61.174 62.300 -0.087 0.000 0.989 54 V CB 2.214 34.002 31.823 -0.058 0.000 1.040 54 V HN 0.769 nan 8.190 nan 0.000 0.434 55 D N 2.577 122.952 120.400 -0.042 0.000 2.359 55 D HA 0.356 4.997 4.640 0.001 0.000 0.230 55 D C 0.288 176.587 176.300 -0.002 0.000 1.118 55 D CA -0.065 53.926 54.000 -0.015 0.000 0.844 55 D CB 1.487 42.283 40.800 -0.007 0.000 1.059 55 D HN 0.859 nan 8.370 nan 0.000 0.493 56 Q N 1.533 121.337 119.800 0.007 0.000 2.155 56 Q HA 0.145 4.485 4.340 0.001 0.000 0.273 56 Q C 0.514 176.528 176.000 0.023 0.000 0.857 56 Q CA -0.417 55.397 55.803 0.018 0.000 1.116 56 Q CB 0.215 28.969 28.738 0.026 0.000 1.209 56 Q HN 0.268 nan 8.270 nan 0.000 0.460 57 S N -0.024 115.687 115.700 0.018 0.000 2.507 57 S HA -0.114 4.357 4.470 0.001 0.000 0.235 57 S C 1.263 175.876 174.600 0.021 0.000 0.988 57 S CA 0.811 59.022 58.200 0.019 0.000 0.944 57 S CB -0.112 63.096 63.200 0.014 0.000 0.762 57 S HN 0.513 nan 8.310 nan 0.000 0.526 58 E N 1.491 121.705 120.200 0.022 0.000 2.268 58 E HA 0.055 4.406 4.350 0.001 0.000 0.195 58 E C 1.221 177.839 176.600 0.031 0.000 0.995 58 E CA 0.394 56.808 56.400 0.023 0.000 0.836 58 E CB -0.365 29.348 29.700 0.021 0.000 0.763 58 E HN 0.686 nan 8.360 nan 0.000 0.491 59 G N 0.742 109.564 108.800 0.038 0.000 2.483 59 G HA2 0.130 4.091 3.960 0.001 0.000 0.248 59 G HA3 0.130 4.091 3.960 0.001 0.000 0.248 59 G C 0.563 175.499 174.900 0.060 0.000 1.248 59 G CA -0.001 45.133 45.100 0.056 0.000 0.838 59 G HN 0.163 nan 8.290 nan 0.000 0.566 60 S N 0.695 116.446 115.700 0.084 0.000 2.632 60 S HA 0.112 4.583 4.470 0.001 0.000 0.237 60 S C 1.325 175.978 174.600 0.088 0.000 1.037 60 S CA -0.244 57.997 58.200 0.068 0.000 1.009 60 S CB -0.010 63.222 63.200 0.054 0.000 0.974 60 S HN 0.503 nan 8.310 nan 0.000 0.544 61 F N 2.611 122.556 119.950 -0.009 0.000 2.262 61 F HA 0.480 5.007 4.527 0.001 0.000 0.292 61 F C 0.523 176.312 175.800 -0.018 0.000 1.081 61 F CA 0.076 58.067 58.000 -0.016 0.000 1.355 61 F CB 0.016 39.003 39.000 -0.022 0.000 1.069 61 F HN 0.048 nan 8.300 nan 0.000 0.506 62 L N 1.800 123.087 121.223 0.107 0.000 2.439 62 L HA 0.145 4.486 4.340 0.001 0.000 0.269 62 L C -0.200 176.630 176.870 -0.065 0.000 1.179 62 L CA -0.677 54.176 54.840 0.022 0.000 0.828 62 L CB 0.297 42.428 42.059 0.121 0.000 1.106 62 L HN 0.238 nan 8.230 nan 0.000 0.467 63 D N -0.225 120.122 120.400 -0.088 0.000 2.423 63 D HA 0.068 4.709 4.640 0.001 0.000 0.255 63 D C 0.329 176.622 176.300 -0.011 0.000 1.174 63 D CA -0.562 53.398 54.000 -0.066 0.000 1.008 63 D CB 0.709 41.457 40.800 -0.087 0.000 1.101 63 D HN 0.341 nan 8.370 nan 0.000 0.516 64 D N -0.566 119.828 120.400 -0.009 0.000 2.123 64 D HA -0.184 4.457 4.640 0.001 0.000 0.196 64 D C 1.530 177.844 176.300 0.023 0.000 0.992 64 D CA 1.264 55.268 54.000 0.008 0.000 0.833 64 D CB -0.147 40.654 40.800 0.000 0.000 0.954 64 D HN 0.757 nan 8.370 nan 0.000 0.455 65 E N 0.432 120.645 120.200 0.023 0.000 2.077 65 E HA -0.205 4.145 4.350 0.001 0.000 0.193 65 E C 1.961 178.612 176.600 0.085 0.000 0.989 65 E CA 0.923 57.347 56.400 0.041 0.000 0.800 65 E CB 0.099 29.819 29.700 0.033 0.000 0.746 65 E HN 0.290 nan 8.360 nan 0.000 0.452 66 Q N 0.042 119.903 119.800 0.103 0.000 2.084 66 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 66 Q C 2.287 178.424 176.000 0.228 0.000 0.978 66 Q CA 1.305 57.243 55.803 0.224 0.000 0.844 66 Q CB -0.023 28.789 28.738 0.122 0.000 0.898 66 Q HN 0.394 nan 8.270 nan 0.000 0.426 67 I N 0.994 121.640 120.570 0.127 0.000 2.226 67 I HA -0.239 3.932 4.170 0.001 0.000 0.245 67 I C 1.830 177.982 176.117 0.058 0.000 1.100 67 I CA 1.552 62.908 61.300 0.093 0.000 1.374 67 I CB -0.824 37.211 38.000 0.058 0.000 1.057 67 I HN 0.310 nan 8.210 nan 0.000 0.413 68 E N 0.311 120.539 120.200 0.047 0.000 2.268 68 E HA -0.207 4.144 4.350 0.001 0.000 0.195 68 E C 1.920 178.524 176.600 0.006 0.000 0.995 68 E CA 0.650 57.062 56.400 0.021 0.000 0.836 68 E CB -0.030 29.681 29.700 0.019 0.000 0.763 68 E HN 0.562 nan 8.360 nan 0.000 0.491 69 Q N -0.972 118.839 119.800 0.019 0.000 2.451 69 Q HA 0.064 4.405 4.340 0.001 0.000 0.206 69 Q C 0.903 176.806 176.000 -0.162 0.000 0.947 69 Q CA 0.477 56.250 55.803 -0.050 0.000 0.937 69 Q CB 0.855 29.590 28.738 -0.005 0.000 1.025 69 Q HN 0.381 nan 8.270 nan 0.000 0.511 70 G N -0.243 108.496 108.800 -0.101 0.000 2.159 70 G HA2 -0.273 3.687 3.960 0.001 0.000 0.227 70 G HA3 -0.273 3.687 3.960 0.001 0.000 0.227 70 G C -0.285 174.536 174.900 -0.133 0.000 0.986 70 G CA -0.528 44.498 45.100 -0.124 0.000 0.651 70 G HN 0.309 nan 8.290 nan 0.000 0.523 71 Y N -0.749 119.561 120.300 0.017 0.000 2.457 71 Y HA 0.444 4.994 4.550 0.001 0.000 0.341 71 Y C 0.816 176.730 175.900 0.023 0.000 1.240 71 Y CA 0.393 58.509 58.100 0.025 0.000 1.437 71 Y CB 1.501 39.986 38.460 0.042 0.000 1.328 71 Y HN 0.293 nan 8.280 nan 0.000 0.588 72 V N 4.176 124.215 119.914 0.209 0.000 2.851 72 V HA 0.395 4.516 4.120 0.001 0.000 0.307 72 V C -1.552 174.595 176.094 0.088 0.000 1.129 72 V CA -1.030 61.336 62.300 0.110 0.000 0.932 72 V CB 1.787 33.646 31.823 0.059 0.000 1.024 72 V HN 0.553 nan 8.190 nan 0.000 0.426 73 L N 6.046 127.307 121.223 0.063 0.000 2.312 73 L HA 0.364 4.704 4.340 0.001 0.000 0.287 73 L C 1.754 178.635 176.870 0.018 0.000 1.091 73 L CA 0.668 55.524 54.840 0.028 0.000 0.846 73 L CB 0.920 42.996 42.059 0.028 0.000 1.219 73 L HN 0.916 nan 8.230 nan 0.000 0.439 74 T N -2.760 111.798 114.554 0.007 0.000 2.962 74 T HA -0.184 4.167 4.350 0.001 0.000 0.270 74 T C 1.738 176.444 174.700 0.011 0.000 1.088 74 T CA 1.034 63.142 62.100 0.014 0.000 1.127 74 T CB -0.578 68.297 68.868 0.010 0.000 0.883 74 T HN 0.792 nan 8.240 nan 0.000 0.493 75 C N 1.490 120.787 119.300 -0.006 0.000 2.456 75 C HA 0.322 4.783 4.460 0.001 0.000 0.279 75 C C 1.987 176.982 174.990 0.008 0.000 1.427 75 C CA -0.161 58.854 59.018 -0.005 0.000 1.778 75 C CB -1.596 26.131 27.740 -0.021 0.000 1.842 75 C HN 0.716 nan 8.230 nan 0.000 0.531 76 I N -0.629 119.949 120.570 0.013 0.000 4.240 76 I HA 0.543 4.713 4.170 0.001 0.000 0.331 76 I C 0.930 177.060 176.117 0.022 0.000 1.381 76 I CA -0.686 60.625 61.300 0.018 0.000 1.136 76 I CB -1.147 36.864 38.000 0.018 0.000 1.137 76 I HN 0.137 nan 8.210 nan 0.000 0.411 77 A N 2.111 124.945 122.820 0.022 0.000 2.488 77 A HA 0.607 4.928 4.320 0.001 0.000 0.249 77 A C -0.063 177.532 177.584 0.017 0.000 1.083 77 A CA 0.184 52.231 52.037 0.016 0.000 0.768 77 A CB -0.288 18.721 19.000 0.014 0.000 1.017 77 A HN 0.377 nan 8.150 nan 0.000 0.496 78 I N 4.616 125.188 120.570 0.004 0.000 2.354 78 I HA 0.262 4.433 4.170 0.001 0.000 0.286 78 I C -2.298 173.786 176.117 -0.054 0.000 1.007 78 I CA -2.145 59.158 61.300 0.006 0.000 1.167 78 I CB 1.970 39.983 38.000 0.022 0.000 1.320 78 I HN 0.404 nan 8.210 nan 0.000 0.458 79 P HA 0.054 nan 4.420 nan 0.000 0.267 79 P C -0.172 176.810 177.300 -0.530 0.000 1.200 79 P CA 0.180 63.095 63.100 -0.309 0.000 0.772 79 P CB 0.598 32.101 31.700 -0.329 0.000 0.855 80 E N -0.020 119.824 120.200 -0.595 0.000 2.630 80 E HA 0.160 4.510 4.350 0.001 0.000 0.218 80 E C 0.002 176.229 176.600 -0.623 0.000 0.977 80 E CA -0.062 56.015 56.400 -0.539 0.000 1.038 80 E CB 0.493 30.086 29.700 -0.178 0.000 1.051 80 E HN 0.522 nan 8.360 nan 0.000 0.487 81 S N -0.551 114.636 115.700 -0.854 0.000 2.661 81 S HA 0.237 4.707 4.470 0.001 0.000 0.268 81 S C -1.334 173.099 174.600 -0.279 0.000 1.162 81 S CA -1.147 56.848 58.200 -0.342 0.000 0.817 81 S CB 1.269 64.392 63.200 -0.129 0.000 1.141 81 S HN -0.168 nan 8.310 nan 0.000 0.477 82 D N 0.563 120.970 120.400 0.012 0.000 2.488 82 D HA 0.435 5.076 4.640 0.001 0.000 0.238 82 D C -0.365 175.884 176.300 -0.086 0.000 1.138 82 D CA 0.314 54.308 54.000 -0.010 0.000 0.873 82 D CB 1.159 41.968 40.800 0.015 0.000 1.183 82 D HN 0.539 nan 8.370 nan 0.000 0.458 83 V N 2.442 122.291 119.914 -0.108 0.000 2.925 83 V HA 0.452 4.573 4.120 0.001 0.000 0.311 83 V C -1.128 174.906 176.094 -0.100 0.000 1.104 83 V CA -0.614 61.621 62.300 -0.109 0.000 0.954 83 V CB 2.431 34.175 31.823 -0.132 0.000 1.022 83 V HN 0.262 nan 8.190 nan 0.000 0.427 84 V N 7.122 126.992 119.914 -0.074 0.000 2.487 84 V HA 0.603 4.723 4.120 0.001 0.000 0.298 84 V C -0.423 175.646 176.094 -0.043 0.000 1.028 84 V CA -0.370 61.895 62.300 -0.058 0.000 0.860 84 V CB 1.561 33.357 31.823 -0.044 0.000 0.991 84 V HN 0.691 nan 8.190 nan 0.000 0.427 85 I N 3.587 124.141 120.570 -0.026 0.000 2.533 85 I HA 0.418 4.589 4.170 0.001 0.000 0.290 85 I C -0.123 176.008 176.117 0.023 0.000 1.056 85 I CA -0.572 60.726 61.300 -0.004 0.000 1.057 85 I CB 2.477 40.481 38.000 0.006 0.000 1.240 85 I HN 0.590 nan 8.210 nan 0.000 0.423 86 E N 4.458 124.674 120.200 0.026 0.000 2.259 86 E HA 0.248 4.598 4.350 0.001 0.000 0.281 86 E C -0.114 176.539 176.600 0.089 0.000 1.037 86 E CA -0.341 56.091 56.400 0.053 0.000 0.854 86 E CB 1.088 30.811 29.700 0.038 0.000 1.051 86 E HN 0.615 nan 8.360 nan 0.000 0.409 87 T N -0.015 114.623 114.554 0.139 0.000 2.884 87 T HA 0.234 4.584 4.350 0.001 0.000 0.277 87 T C 0.011 174.863 174.700 0.252 0.000 0.976 87 T CA -0.718 61.486 62.100 0.174 0.000 0.956 87 T CB 0.444 69.458 68.868 0.244 0.000 1.113 87 T HN 0.723 nan 8.240 nan 0.000 0.554 88 H N -1.084 118.006 119.070 0.033 0.000 2.826 88 H HA -0.069 4.488 4.556 0.001 0.000 0.306 88 H C 0.302 175.651 175.328 0.034 0.000 1.235 88 H CA 0.574 56.636 56.048 0.024 0.000 1.150 88 H CB -1.573 28.200 29.762 0.019 0.000 1.409 88 H HN 0.448 nan 8.280 nan 0.000 0.420 89 K N 0.229 120.699 120.400 0.117 0.000 2.358 89 K HA 0.069 4.390 4.320 0.001 0.000 0.197 89 K C 1.691 178.335 176.600 0.073 0.000 1.025 89 K CA 0.272 56.636 56.287 0.128 0.000 1.104 89 K CB 0.552 33.174 32.500 0.204 0.000 0.855 89 K HN 0.610 nan 8.250 nan 0.000 0.531 90 E N 2.033 122.243 120.200 0.016 0.000 2.209 90 E HA -0.207 4.144 4.350 0.001 0.000 0.196 90 E C 0.862 177.451 176.600 -0.017 0.000 0.993 90 E CA 1.534 57.913 56.400 -0.036 0.000 0.819 90 E CB 0.213 29.875 29.700 -0.064 0.000 0.745 90 E HN 0.283 nan 8.360 nan 0.000 0.477 91 D N 0.161 120.571 120.400 0.016 0.000 2.378 91 D HA -0.172 4.469 4.640 0.001 0.000 0.222 91 D C 1.018 177.333 176.300 0.026 0.000 0.980 91 D CA 0.682 54.694 54.000 0.020 0.000 0.907 91 D CB -0.309 40.509 40.800 0.031 0.000 0.899 91 D HN 0.359 nan 8.370 nan 0.000 0.527 92 E N -0.167 120.055 120.200 0.037 0.000 2.435 92 E HA 0.101 4.452 4.350 0.001 0.000 0.195 92 E C 0.860 177.461 176.600 0.002 0.000 1.029 92 E CA -0.130 56.303 56.400 0.054 0.000 0.865 92 E CB 0.382 30.174 29.700 0.153 0.000 0.833 92 E HN 0.374 nan 8.360 nan 0.000 0.510 93 L N 0.000 121.190 121.223 -0.055 0.000 2.949 93 L HA 0.000 4.341 4.340 0.001 0.000 0.249 93 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 93 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502