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_N DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPATQ 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 0.000 177.585 177.584 0.002 0.000 0.000 2 A CA 0.000 52.038 52.037 0.002 0.000 0.000 2 A CB 0.000 19.001 19.000 0.002 0.000 0.000 3 K N 0.385 120.787 120.400 0.003 0.000 2.737 3 K HA 0.174 4.495 4.320 0.001 0.000 0.222 3 K C -0.115 176.487 176.600 0.003 0.000 1.609 3 K CA 0.238 56.526 56.287 0.002 0.000 0.976 3 K CB -0.049 32.452 32.500 0.002 0.000 1.947 3 K HN 0.335 nan 8.250 nan 0.000 0.433 4 E N 2.486 122.688 120.200 0.004 0.000 1.666 4 E HA -0.207 4.143 4.350 0.001 0.000 0.166 4 E C -2.198 174.405 176.600 0.005 0.000 1.213 4 E CA 0.537 56.940 56.400 0.005 0.000 0.524 4 E CB -1.551 28.153 29.700 0.006 0.000 1.037 4 E HN 0.206 nan 8.360 nan 0.000 0.270 5 P HA -0.022 nan 4.420 nan 0.000 0.218 5 P C 0.939 178.242 177.300 0.006 0.000 1.152 5 P CA 0.865 63.967 63.100 0.003 0.000 0.826 5 P CB 0.168 31.869 31.700 0.002 0.000 0.790 6 C N 0.483 119.787 119.300 0.007 0.000 3.329 6 C HA 0.323 4.783 4.460 0.001 0.000 0.537 6 C C 1.433 176.431 174.990 0.014 0.000 1.034 6 C CA 0.463 59.487 59.018 0.011 0.000 1.086 6 C CB -2.677 25.069 27.740 0.010 0.000 1.392 6 C HN 0.158 nan 8.230 nan 0.000 0.612 7 V N 2.151 122.074 119.914 0.016 0.000 3.333 7 V HA 0.139 4.260 4.120 0.001 0.000 0.257 7 V C 1.318 177.425 176.094 0.022 0.000 1.821 7 V CA 0.713 63.025 62.300 0.020 0.000 0.978 7 V CB -0.651 31.182 31.823 0.017 0.000 0.948 7 V HN 0.541 nan 8.190 nan 0.000 0.348 8 E N 0.349 120.558 120.200 0.015 0.000 2.416 8 E HA 0.237 4.587 4.350 0.001 0.000 0.189 8 E C 1.274 177.878 176.600 0.006 0.000 1.091 8 E CA 1.119 57.527 56.400 0.013 0.000 0.889 8 E CB 0.400 30.103 29.700 0.006 0.000 1.015 8 E HN 0.560 nan 8.360 nan 0.000 0.479 9 S N -1.730 113.977 115.700 0.011 0.000 2.648 9 S HA 0.113 4.584 4.470 0.001 0.000 0.270 9 S C 0.936 175.549 174.600 0.021 0.000 1.080 9 S CA -0.202 57.999 58.200 0.001 0.000 1.159 9 S CB -0.021 63.175 63.200 -0.006 0.000 1.091 9 S HN 0.201 nan 8.310 nan 0.000 0.605 10 L N 2.085 123.332 121.223 0.039 0.000 2.376 10 L HA 0.182 4.522 4.340 0.001 0.000 0.219 10 L C 1.944 178.875 176.870 0.101 0.000 1.133 10 L CA 1.140 56.018 54.840 0.063 0.000 0.816 10 L CB -0.518 41.574 42.059 0.055 0.000 0.933 10 L HN 0.248 nan 8.230 nan 0.000 0.449 11 V N -2.366 117.610 119.914 0.103 0.000 3.217 11 V HA -0.065 4.056 4.120 0.001 0.000 0.264 11 V C 2.199 178.459 176.094 0.276 0.000 1.135 11 V CA 1.260 63.658 62.300 0.164 0.000 1.142 11 V CB -0.258 31.650 31.823 0.143 0.000 0.754 11 V HN 0.445 nan 8.190 nan 0.000 0.484 12 S N -0.884 114.908 115.700 0.154 0.000 2.575 12 S HA -0.001 4.469 4.470 0.001 0.000 0.215 12 S C 1.861 176.559 174.600 0.164 0.000 0.966 12 S CA 0.070 58.307 58.200 0.061 0.000 0.911 12 S CB -0.034 63.053 63.200 -0.187 0.000 0.780 12 S HN 0.523 nan 8.310 nan 0.000 0.514 13 Q N -0.005 119.912 119.800 0.194 0.000 2.049 13 Q HA 0.016 4.356 4.340 0.001 0.000 0.198 13 Q C 0.783 176.891 176.000 0.180 0.000 0.971 13 Q CA 1.304 57.202 55.803 0.158 0.000 0.833 13 Q CB -0.496 28.334 28.738 0.152 0.000 0.896 13 Q HN 0.703 nan 8.270 nan 0.000 0.434 14 Y N -0.058 120.332 120.300 0.150 0.000 2.502 14 Y HA -0.040 4.510 4.550 0.001 0.000 0.295 14 Y C 1.408 177.354 175.900 0.077 0.000 1.193 14 Y CA -0.183 57.975 58.100 0.096 0.000 1.295 14 Y CB -0.146 38.349 38.460 0.057 0.000 1.059 14 Y HN -0.003 nan 8.280 nan 0.000 0.514 15 F N 0.723 120.710 119.950 0.062 0.000 2.051 15 F HA -0.291 4.236 4.527 0.001 0.000 0.296 15 F C 2.587 178.363 175.800 -0.040 0.000 1.122 15 F CA 2.044 60.056 58.000 0.019 0.000 1.201 15 F CB -0.477 38.528 39.000 0.009 0.000 0.978 15 F HN 0.183 nan 8.300 nan 0.000 0.472 16 Q N -0.811 119.064 119.800 0.124 0.000 2.398 16 Q HA -0.001 4.339 4.340 0.001 0.000 0.204 16 Q C 1.591 177.514 176.000 -0.128 0.000 0.932 16 Q CA 1.364 57.164 55.803 -0.005 0.000 0.916 16 Q CB -1.186 27.556 28.738 0.006 0.000 1.024 16 Q HN 0.286 nan 8.270 nan 0.000 0.504 17 T N 1.294 115.730 114.554 -0.195 0.000 2.777 17 T HA -0.064 4.286 4.350 0.001 0.000 0.266 17 T C 1.870 176.276 174.700 -0.490 0.000 1.040 17 T CA 1.349 63.224 62.100 -0.376 0.000 1.141 17 T CB -0.228 68.222 68.868 -0.696 0.000 0.868 17 T HN 0.189 nan 8.240 nan 0.000 0.444 18 V N 1.585 121.276 119.914 -0.370 0.000 2.667 18 V HA -0.120 4.000 4.120 0.001 0.000 0.252 18 V C 2.206 177.877 176.094 -0.705 0.000 1.065 18 V CA 1.941 63.976 62.300 -0.441 0.000 1.083 18 V CB -0.736 31.093 31.823 0.010 0.000 0.692 18 V HN 0.531 nan 8.190 nan 0.000 0.468 19 T N -0.690 113.624 114.554 -0.401 0.000 3.067 19 T HA -0.041 4.310 4.350 0.001 0.000 0.257 19 T C 1.351 175.880 174.700 -0.286 0.000 1.105 19 T CA 1.057 62.985 62.100 -0.286 0.000 1.104 19 T CB -0.080 68.702 68.868 -0.143 0.000 0.925 19 T HN 0.705 nan 8.240 nan 0.000 0.498 20 D N 1.720 121.914 120.400 -0.343 0.000 2.077 20 D HA -0.167 4.473 4.640 0.001 0.000 0.193 20 D C 1.787 178.008 176.300 -0.131 0.000 0.989 20 D CA 1.352 55.234 54.000 -0.197 0.000 0.831 20 D CB -0.229 40.483 40.800 -0.146 0.000 0.979 20 D HN 0.657 nan 8.370 nan 0.000 0.449 21 Y N -1.396 118.893 120.300 -0.019 0.000 2.574 21 Y HA 0.272 4.823 4.550 0.001 0.000 0.294 21 Y C 2.049 177.950 175.900 0.001 0.000 1.142 21 Y CA 0.430 58.526 58.100 -0.005 0.000 1.314 21 Y CB -0.840 37.622 38.460 0.002 0.000 0.991 21 Y HN -0.006 nan 8.280 nan 0.000 0.555 22 G N 1.043 109.787 108.800 -0.094 0.000 2.408 22 G HA2 -0.128 3.833 3.960 0.001 0.000 0.215 22 G HA3 -0.128 3.833 3.960 0.001 0.000 0.215 22 G C 1.550 176.449 174.900 -0.002 0.000 1.156 22 G CA 0.143 45.233 45.100 -0.016 0.000 0.793 22 G HN 0.368 nan 8.290 nan 0.000 0.535 23 K N 0.464 120.845 120.400 -0.031 0.000 2.459 23 K HA 0.038 4.358 4.320 0.001 0.000 0.193 23 K C 0.826 177.431 176.600 0.008 0.000 1.030 23 K CA 0.272 56.551 56.287 -0.013 0.000 1.026 23 K CB 0.276 32.760 32.500 -0.027 0.000 0.809 23 K HN 0.082 nan 8.250 nan 0.000 0.504 24 D N 0.744 121.161 120.400 0.029 0.000 2.338 24 D HA -0.007 4.633 4.640 0.001 0.000 0.239 24 D C 0.744 177.068 176.300 0.040 0.000 1.095 24 D CA 0.717 54.742 54.000 0.041 0.000 0.888 24 D CB 0.262 41.103 40.800 0.069 0.000 0.899 24 D HN 0.189 nan 8.370 nan 0.000 0.525 25 L N -0.308 120.936 121.223 0.035 0.000 3.184 25 L HA 0.291 4.632 4.340 0.001 0.000 0.283 25 L C 1.693 178.576 176.870 0.021 0.000 1.218 25 L CA -0.040 54.819 54.840 0.031 0.000 1.028 25 L CB 0.305 42.388 42.059 0.039 0.000 1.400 25 L HN -0.069 nan 8.230 nan 0.000 0.591 26 M N 0.901 120.510 119.600 0.016 0.000 2.296 26 M HA -0.139 4.341 4.480 0.001 0.000 0.265 26 M C 2.102 178.408 176.300 0.011 0.000 1.064 26 M CA 1.709 57.016 55.300 0.011 0.000 1.109 26 M CB 0.204 32.808 32.600 0.006 0.000 1.396 26 M HN 0.293 nan 8.290 nan 0.000 0.430 27 E N -0.466 119.741 120.200 0.012 0.000 2.447 27 E HA -0.059 4.292 4.350 0.001 0.000 0.195 27 E C 0.236 176.844 176.600 0.013 0.000 1.028 27 E CA 0.423 56.831 56.400 0.012 0.000 0.876 27 E CB -0.216 29.491 29.700 0.011 0.000 0.885 27 E HN 0.321 nan 8.360 nan 0.000 0.500 28 K N 1.393 121.802 120.400 0.015 0.000 2.862 28 K HA 0.205 4.525 4.320 0.001 0.000 0.229 28 K C 0.702 177.311 176.600 0.014 0.000 1.107 28 K CA -0.075 56.221 56.287 0.015 0.000 1.222 28 K CB 0.795 33.305 32.500 0.018 0.000 1.067 28 K HN 0.119 nan 8.250 nan 0.000 0.464 29 V N -1.461 118.461 119.914 0.013 0.000 3.071 29 V HA 0.058 4.179 4.120 0.001 0.000 0.244 29 V C 0.887 176.988 176.094 0.011 0.000 1.644 29 V CA 0.352 62.660 62.300 0.012 0.000 1.090 29 V CB 0.416 32.246 31.823 0.011 0.000 0.981 29 V HN 0.179 nan 8.190 nan 0.000 0.422 30 K N -0.062 120.345 120.400 0.011 0.000 2.244 30 K HA 0.192 4.513 4.320 0.001 0.000 0.200 30 K C 2.103 178.710 176.600 0.013 0.000 1.052 30 K CA 1.220 57.514 56.287 0.011 0.000 0.980 30 K CB 0.063 32.569 32.500 0.009 0.000 0.838 30 K HN 0.368 nan 8.250 nan 0.000 0.481 31 S N 1.475 117.183 115.700 0.013 0.000 2.377 31 S HA 0.007 4.478 4.470 0.001 0.000 0.223 31 S C -0.758 173.852 174.600 0.016 0.000 1.030 31 S CA 0.572 58.781 58.200 0.014 0.000 0.970 31 S CB -0.703 62.505 63.200 0.013 0.000 0.830 31 S HN 0.070 nan 8.310 nan 0.000 0.473 32 P HA -0.070 nan 4.420 nan 0.000 0.219 32 P C -0.279 177.032 177.300 0.019 0.000 1.146 32 P CA 0.641 63.751 63.100 0.017 0.000 0.808 32 P CB -0.336 31.373 31.700 0.015 0.000 0.779 33 E N 1.367 121.578 120.200 0.018 0.000 2.465 33 E HA 0.090 4.440 4.350 0.001 0.000 0.260 33 E C 0.662 177.280 176.600 0.029 0.000 0.980 33 E CA -0.171 56.242 56.400 0.021 0.000 0.927 33 E CB -0.133 29.578 29.700 0.019 0.000 0.934 33 E HN 0.181 nan 8.360 nan 0.000 0.459 34 L N 0.230 121.476 121.223 0.039 0.000 3.879 34 L HA -0.311 4.029 4.340 0.001 0.000 0.481 34 L C 0.159 177.061 176.870 0.054 0.000 1.232 34 L CA 0.577 55.452 54.840 0.058 0.000 0.736 34 L CB -1.682 40.414 42.059 0.062 0.000 1.511 34 L HN 0.613 nan 8.230 nan 0.000 0.830 35 Q N 0.257 120.084 119.800 0.046 0.000 2.397 35 Q HA 0.524 4.865 4.340 0.001 0.000 0.193 35 Q C 1.528 177.559 176.000 0.051 0.000 1.083 35 Q CA 0.392 56.220 55.803 0.041 0.000 1.108 35 Q CB 1.146 29.904 28.738 0.032 0.000 1.172 35 Q HN 0.592 nan 8.270 nan 0.000 0.617 36 A N 0.829 123.675 122.820 0.043 0.000 1.851 36 A HA -0.220 4.101 4.320 0.001 0.000 0.216 36 A C 1.633 179.250 177.584 0.054 0.000 1.195 36 A CA 2.013 54.078 52.037 0.045 0.000 0.622 36 A CB -0.870 18.149 19.000 0.032 0.000 0.831 36 A HN 0.875 nan 8.150 nan 0.000 0.444 37 E N 0.703 120.928 120.200 0.043 0.000 2.401 37 E HA -0.028 4.322 4.350 0.001 0.000 0.199 37 E C 1.706 178.349 176.600 0.071 0.000 1.023 37 E CA 1.151 57.576 56.400 0.042 0.000 0.859 37 E CB -0.604 29.110 29.700 0.022 0.000 0.780 37 E HN 0.515 nan 8.360 nan 0.000 0.523 38 A N 1.680 124.545 122.820 0.074 0.000 1.968 38 A HA -0.086 4.235 4.320 0.001 0.000 0.217 38 A C 2.119 179.754 177.584 0.084 0.000 1.169 38 A CA 1.191 53.263 52.037 0.059 0.000 0.638 38 A CB -0.185 18.844 19.000 0.048 0.000 0.812 38 A HN 0.183 nan 8.150 nan 0.000 0.446 39 K N 0.430 120.934 120.400 0.174 0.000 2.116 39 K HA -0.066 4.255 4.320 0.001 0.000 0.203 39 K C 2.206 178.977 176.600 0.285 0.000 1.052 39 K CA 1.355 57.830 56.287 0.314 0.000 0.952 39 K CB -0.141 32.481 32.500 0.203 0.000 0.729 39 K HN 0.604 nan 8.250 nan 0.000 0.446 40 S N 0.172 115.967 115.700 0.158 0.000 2.474 40 S HA -0.156 4.314 4.470 0.001 0.000 0.235 40 S C 1.850 176.516 174.600 0.110 0.000 0.997 40 S CA 0.433 58.701 58.200 0.114 0.000 0.949 40 S CB -0.526 62.705 63.200 0.052 0.000 0.766 40 S HN 0.358 nan 8.310 nan 0.000 0.517 41 Y N 1.027 121.286 120.300 -0.069 0.000 2.242 41 Y HA -0.098 4.452 4.550 0.001 0.000 0.291 41 Y C 1.695 177.504 175.900 -0.152 0.000 1.137 41 Y CA 1.301 59.300 58.100 -0.168 0.000 1.181 41 Y CB -0.225 38.045 38.460 -0.318 0.000 0.989 41 Y HN 0.237 nan 8.280 nan 0.000 0.527 42 F N 0.764 120.852 119.950 0.230 0.000 2.171 42 F HA -0.220 4.307 4.527 0.001 0.000 0.300 42 F C 2.192 178.050 175.800 0.098 0.000 1.090 42 F CA 1.777 59.853 58.000 0.127 0.000 1.293 42 F CB -0.638 38.399 39.000 0.062 0.000 1.013 42 F HN 0.127 nan 8.300 nan 0.000 0.486 43 E N 0.298 120.653 120.200 0.258 0.000 2.031 43 E HA -0.201 4.150 4.350 0.001 0.000 0.193 43 E C 2.068 178.728 176.600 0.100 0.000 0.994 43 E CA 1.300 57.788 56.400 0.147 0.000 0.800 43 E CB -0.249 29.514 29.700 0.104 0.000 0.752 43 E HN 0.403 nan 8.360 nan 0.000 0.447 44 K N 0.731 121.174 120.400 0.071 0.000 2.211 44 K HA -0.080 4.240 4.320 0.001 0.000 0.203 44 K C 2.435 179.063 176.600 0.048 0.000 1.050 44 K CA 1.327 57.626 56.287 0.020 0.000 0.945 44 K CB -0.046 32.415 32.500 -0.065 0.000 0.732 44 K HN 0.082 nan 8.250 nan 0.000 0.451 45 S N 1.349 117.120 115.700 0.119 0.000 2.387 45 S HA -0.087 4.383 4.470 0.001 0.000 0.226 45 S C 1.739 176.400 174.600 0.102 0.000 1.026 45 S CA 0.788 59.071 58.200 0.137 0.000 0.972 45 S CB -0.067 63.255 63.200 0.203 0.000 0.814 45 S HN 0.203 nan 8.310 nan 0.000 0.477 46 K N 1.130 121.595 120.400 0.108 0.000 2.296 46 K HA 0.091 4.411 4.320 0.001 0.000 0.200 46 K C 1.548 178.181 176.600 0.054 0.000 1.048 46 K CA 0.938 57.274 56.287 0.081 0.000 0.966 46 K CB -0.067 32.485 32.500 0.087 0.000 0.754 46 K HN 0.539 nan 8.250 nan 0.000 0.466 47 E N 0.569 120.798 120.200 0.048 0.000 2.512 47 E HA -0.082 4.268 4.350 0.001 0.000 0.195 47 E C 1.029 177.642 176.600 0.022 0.000 1.083 47 E CA 0.397 56.815 56.400 0.029 0.000 0.873 47 E CB 0.280 29.992 29.700 0.021 0.000 0.897 47 E HN 0.333 nan 8.360 nan 0.000 0.514 48 Q N -0.804 119.013 119.800 0.028 0.000 2.360 48 Q HA 0.110 4.451 4.340 0.001 0.000 0.261 48 Q C 1.799 177.812 176.000 0.023 0.000 0.802 48 Q CA -0.240 55.576 55.803 0.021 0.000 0.983 48 Q CB 0.356 29.108 28.738 0.022 0.000 1.211 48 Q HN 0.158 nan 8.270 nan 0.000 0.523 49 L N 1.034 122.276 121.223 0.032 0.000 2.023 49 L HA -0.059 4.282 4.340 0.001 0.000 0.205 49 L C 1.771 178.654 176.870 0.021 0.000 1.073 49 L CA 2.057 56.914 54.840 0.029 0.000 0.745 49 L CB -0.704 41.378 42.059 0.039 0.000 0.900 49 L HN 0.208 nan 8.230 nan 0.000 0.435 50 T N 1.126 115.695 114.554 0.023 0.000 2.701 50 T HA -0.056 4.294 4.350 0.001 0.000 0.263 50 T C -0.647 174.061 174.700 0.013 0.000 1.040 50 T CA 1.476 63.586 62.100 0.018 0.000 1.147 50 T CB -1.102 67.778 68.868 0.020 0.000 0.865 50 T HN 0.257 nan 8.240 nan 0.000 0.426 51 P HA 0.014 nan 4.420 nan 0.000 0.228 51 P C 1.368 178.671 177.300 0.005 0.000 1.151 51 P CA 0.389 63.494 63.100 0.009 0.000 0.770 51 P CB -0.114 31.591 31.700 0.009 0.000 0.786 52 L N -0.912 120.314 121.223 0.005 0.000 2.027 52 L HA -0.122 4.219 4.340 0.001 0.000 0.206 52 L C 1.842 178.710 176.870 -0.004 0.000 1.074 52 L CA 2.049 56.889 54.840 0.000 0.000 0.745 52 L CB -0.925 41.135 42.059 0.002 0.000 0.898 52 L HN -0.138 nan 8.230 nan 0.000 0.433 53 I N -0.998 119.572 120.570 -0.001 0.000 2.716 53 I HA -0.087 4.084 4.170 0.001 0.000 0.259 53 I C 2.196 178.312 176.117 -0.002 0.000 1.172 53 I CA 0.710 62.008 61.300 -0.003 0.000 1.478 53 I CB -0.477 37.522 38.000 -0.001 0.000 1.104 53 I HN 0.058 nan 8.210 nan 0.000 0.439 54 K N 1.033 121.434 120.400 0.002 0.000 2.211 54 K HA -0.137 4.184 4.320 0.001 0.000 0.203 54 K C 2.014 178.615 176.600 0.003 0.000 1.050 54 K CA 1.007 57.296 56.287 0.004 0.000 0.945 54 K CB -0.211 32.293 32.500 0.007 0.000 0.732 54 K HN 0.156 nan 8.250 nan 0.000 0.451 55 K N -0.142 120.257 120.400 -0.001 0.000 2.280 55 K HA -0.059 4.261 4.320 0.001 0.000 0.202 55 K C 1.592 178.187 176.600 -0.008 0.000 1.047 55 K CA 1.076 57.361 56.287 -0.004 0.000 0.942 55 K CB -0.070 32.425 32.500 -0.009 0.000 0.739 55 K HN 0.139 nan 8.250 nan 0.000 0.457 56 A N 0.611 123.425 122.820 -0.010 0.000 2.178 56 A HA -0.035 4.285 4.320 0.001 0.000 0.218 56 A C 2.125 179.709 177.584 0.000 0.000 1.157 56 A CA 1.393 53.422 52.037 -0.014 0.000 0.689 56 A CB -0.821 18.170 19.000 -0.016 0.000 0.787 56 A HN 0.532 nan 8.150 nan 0.000 0.465 57 G N -1.345 107.460 108.800 0.009 0.000 2.432 57 G HA2 -0.162 3.799 3.960 0.001 0.000 0.219 57 G HA3 -0.162 3.799 3.960 0.001 0.000 0.219 57 G C 1.483 176.404 174.900 0.036 0.000 1.135 57 G CA 1.639 46.752 45.100 0.021 0.000 0.767 57 G HN 0.496 nan 8.290 nan 0.000 0.550 58 T N -0.800 113.773 114.554 0.031 0.000 3.069 58 T HA 0.205 4.555 4.350 0.001 0.000 0.252 58 T C 1.890 176.614 174.700 0.040 0.000 1.053 58 T CA 0.529 62.659 62.100 0.050 0.000 0.964 58 T CB 0.059 68.952 68.868 0.042 0.000 1.005 58 T HN 0.433 nan 8.240 nan 0.000 0.532 59 E N 0.589 120.788 120.200 -0.002 0.000 2.102 59 E HA 0.135 4.485 4.350 0.001 0.000 0.190 59 E C 1.801 178.346 176.600 -0.091 0.000 0.971 59 E CA 1.042 57.398 56.400 -0.072 0.000 0.821 59 E CB 0.206 29.854 29.700 -0.088 0.000 0.777 59 E HN 0.589 nan 8.360 nan 0.000 0.460 60 L N -3.747 117.476 121.223 -0.001 0.000 3.017 60 L HA 0.297 4.637 4.340 0.001 0.000 0.265 60 L C 1.837 178.782 176.870 0.124 0.000 1.128 60 L CA -0.070 54.807 54.840 0.061 0.000 0.984 60 L CB 0.107 42.158 42.059 -0.013 0.000 1.464 60 L HN -0.181 nan 8.230 nan 0.000 0.556 61 V N 1.374 121.340 119.914 0.086 0.000 2.323 61 V HA -0.153 3.968 4.120 0.001 0.000 0.244 61 V C 2.277 178.435 176.094 0.107 0.000 1.041 61 V CA 2.424 64.770 62.300 0.077 0.000 1.025 61 V CB -0.780 31.072 31.823 0.048 0.000 0.656 61 V HN 0.585 nan 8.190 nan 0.000 0.451 62 N N -0.406 118.375 118.700 0.136 0.000 2.457 62 N HA -0.094 4.646 4.740 0.001 0.000 0.180 62 N C 1.182 176.850 175.510 0.262 0.000 1.050 62 N CA 0.517 53.663 53.050 0.159 0.000 0.906 62 N CB -0.165 38.415 38.487 0.155 0.000 0.968 62 N HN 0.398 nan 8.380 nan 0.000 0.445 63 F N 0.228 120.246 119.950 0.114 0.000 2.693 63 F HA 0.246 4.774 4.527 0.001 0.000 0.303 63 F C 1.336 177.233 175.800 0.161 0.000 1.143 63 F CA -0.193 57.918 58.000 0.185 0.000 1.389 63 F CB -0.032 38.993 39.000 0.042 0.000 1.060 63 F HN 0.080 nan 8.300 nan 0.000 0.535 64 L N -0.862 120.436 121.223 0.125 0.000 2.093 64 L HA -0.062 4.278 4.340 0.001 0.000 0.208 64 L C 2.316 179.200 176.870 0.024 0.000 1.085 64 L CA 1.562 56.434 54.840 0.053 0.000 0.755 64 L CB -0.956 41.131 42.059 0.046 0.000 0.904 64 L HN 0.191 nan 8.230 nan 0.000 0.435 65 S N -1.759 113.930 115.700 -0.018 0.000 2.213 65 S HA -0.138 4.333 4.470 0.001 0.000 0.164 65 S C 1.442 176.063 174.600 0.034 0.000 1.370 65 S CA 0.964 59.118 58.200 -0.077 0.000 2.315 65 S CB -0.575 62.475 63.200 -0.249 0.000 0.448 65 S HN 0.489 nan 8.310 nan 0.000 0.350 66 Y N -0.129 120.182 120.300 0.017 0.000 2.545 66 Y HA -0.413 4.137 4.550 0.001 0.000 0.483 66 Y C 2.032 177.992 175.900 0.101 0.000 0.864 66 Y CA 2.579 60.718 58.100 0.065 0.000 3.370 66 Y CB -1.604 36.939 38.460 0.138 0.000 0.805 66 Y HN 0.482 nan 8.280 nan 0.000 0.574 67 F N -1.137 118.794 119.950 -0.032 0.000 2.146 67 F HA -0.177 4.350 4.527 0.000 0.000 0.298 67 F C 2.250 178.034 175.800 -0.026 0.000 1.096 67 F CA 0.984 58.965 58.000 -0.030 0.000 1.275 67 F CB -0.627 38.351 39.000 -0.036 0.000 1.008 67 F HN -0.059 nan 8.300 nan 0.000 0.480 68 V N -0.103 119.977 119.914 0.277 0.000 2.469 68 V HA -0.271 3.849 4.120 0.001 0.000 0.251 68 V C 0.864 177.002 176.094 0.073 0.000 1.064 68 V CA 1.648 64.032 62.300 0.141 0.000 1.066 68 V CB -0.690 31.187 31.823 0.090 0.000 0.667 68 V HN 0.317 nan 8.190 nan 0.000 0.461 69 E N -0.426 119.801 120.200 0.045 0.000 2.368 69 E HA 0.352 4.702 4.350 0.001 0.000 0.283 69 E C 0.248 176.834 176.600 -0.024 0.000 1.476 69 E CA -0.102 56.297 56.400 -0.002 0.000 1.786 69 E CB 0.188 29.870 29.700 -0.030 0.000 1.518 69 E HN 0.517 nan 8.360 nan 0.000 0.456 70 L N -1.547 119.668 121.223 -0.013 0.000 3.944 70 L HA 0.384 4.725 4.340 0.001 0.000 0.198 70 L C 1.157 178.015 176.870 -0.020 0.000 1.162 70 L CA -0.362 54.451 54.840 -0.044 0.000 1.054 70 L CB -0.238 41.763 42.059 -0.097 0.000 1.673 70 L HN 0.209 nan 8.230 nan 0.000 0.737 71 G N -0.756 108.044 108.800 -0.000 0.000 2.552 71 G HA2 0.520 4.480 3.960 0.001 0.000 0.318 71 G HA3 0.520 4.480 3.960 0.001 0.000 0.318 71 G C -1.167 173.748 174.900 0.026 0.000 1.240 71 G CA -0.017 45.089 45.100 0.010 0.000 1.002 71 G HN 0.092 nan 8.290 nan 0.000 0.493 72 T N -1.305 113.262 114.554 0.023 0.000 2.901 72 T HA 0.387 4.737 4.350 0.001 0.000 0.293 72 T C -0.532 174.184 174.700 0.027 0.000 1.084 72 T CA -0.514 61.601 62.100 0.025 0.000 1.008 72 T CB 1.696 70.574 68.868 0.016 0.000 1.170 72 T HN 0.547 nan 8.240 nan 0.000 0.509 73 Q N 2.235 122.052 119.800 0.027 0.000 2.361 73 Q HA 0.208 4.548 4.340 0.001 0.000 0.276 73 Q C -1.900 174.111 176.000 0.020 0.000 1.022 73 Q CA -0.763 55.055 55.803 0.026 0.000 0.898 73 Q CB 0.325 29.077 28.738 0.024 0.000 1.246 73 Q HN 0.481 nan 8.270 nan 0.000 0.410 74 P HA 0.042 nan 4.420 nan 0.000 0.270 74 P C -1.135 176.173 177.300 0.012 0.000 1.221 74 P CA 0.173 63.282 63.100 0.015 0.000 0.788 74 P CB 0.667 32.377 31.700 0.016 0.000 0.904 75 A N 0.050 122.876 122.820 0.010 0.000 3.077 75 A HA 0.580 4.900 4.320 0.001 0.000 0.179 75 A C 0.553 178.142 177.584 0.007 0.000 0.929 75 A CA 0.555 52.597 52.037 0.008 0.000 1.294 75 A CB -0.451 18.553 19.000 0.007 0.000 1.984 75 A HN 0.530 nan 8.150 nan 0.000 0.732 76 T N -2.369 112.189 114.554 0.006 0.000 3.018 76 T HA 0.582 4.933 4.350 0.001 0.000 0.338 76 T C 0.147 174.850 174.700 0.005 0.000 1.208 76 T CA 0.187 62.290 62.100 0.005 0.000 0.963 76 T CB 0.798 69.669 68.868 0.004 0.000 1.697 76 T HN 0.825 nan 8.240 nan 0.000 0.560 77 Q N 0.000 119.803 119.800 0.004 0.000 2.315 77 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 77 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 77 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481