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 2q9l_1_D DATA FIRST_RESID 13 DATA SEQUENCE FDYAPEQSEH YFFKLIEEVG ELSESIRKGK SGQPTLDELK GSVAEELYDV DATA SEQUENCE LYYVCALANI HGVNLEKTHE LKEVLNKV 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 13 F HA 0.000 nan 4.527 nan 0.000 0.000 13 F C 0.000 175.812 175.800 0.019 0.000 0.000 13 F CA 0.000 57.993 58.000 -0.012 0.000 0.000 13 F CB 0.000 38.970 39.000 -0.051 0.000 0.000 14 D N -0.779 119.760 120.400 0.232 0.000 2.266 14 D HA 0.015 4.655 4.640 0.001 0.000 0.304 14 D C -0.440 175.974 176.300 0.191 0.000 1.080 14 D CA 0.289 54.389 54.000 0.166 0.000 0.850 14 D CB -0.290 40.576 40.800 0.109 0.000 1.515 14 D HN 0.333 nan 8.370 nan 0.000 0.531 15 Y N 2.236 122.592 120.300 0.094 0.000 2.452 15 Y HA 0.587 5.138 4.550 0.001 0.000 0.348 15 Y C 1.398 177.324 175.900 0.043 0.000 0.985 15 Y CA -0.278 57.858 58.100 0.060 0.000 1.214 15 Y CB 1.127 39.621 38.460 0.058 0.000 1.136 15 Y HN 0.067 nan 8.280 nan 0.000 0.523 16 A N 7.356 129.952 122.820 -0.372 0.000 1.908 16 A HA -0.104 4.216 4.320 0.001 0.000 0.218 16 A C -0.522 176.774 177.584 -0.478 0.000 1.181 16 A CA 1.621 53.443 52.037 -0.358 0.000 0.627 16 A CB -1.640 17.187 19.000 -0.288 0.000 0.818 16 A HN 0.705 nan 8.150 nan 0.000 0.445 17 P HA -0.133 nan 4.420 nan 0.000 0.216 17 P C 1.154 178.290 177.300 -0.274 0.000 1.150 17 P CA 1.403 64.218 63.100 -0.476 0.000 0.837 17 P CB -0.064 31.341 31.700 -0.492 0.000 0.786 18 E N -0.620 119.475 120.200 -0.174 0.000 2.150 18 E HA -0.230 4.120 4.350 0.001 0.000 0.193 18 E C 2.182 178.669 176.600 -0.188 0.000 0.985 18 E CA 0.774 57.218 56.400 0.074 0.000 0.814 18 E CB -0.209 29.719 29.700 0.381 0.000 0.752 18 E HN 0.329 nan 8.360 nan 0.000 0.466 19 Q N 0.272 119.775 119.800 -0.495 0.000 2.046 19 Q HA -0.171 4.169 4.340 0.001 0.000 0.200 19 Q C 2.281 177.867 176.000 -0.689 0.000 0.975 19 Q CA 1.719 56.812 55.803 -1.183 0.000 0.836 19 Q CB -0.104 28.197 28.738 -0.728 0.000 0.896 19 Q HN 0.095 nan 8.270 nan 0.000 0.428 20 S N -0.027 115.476 115.700 -0.328 0.000 2.356 20 S HA -0.211 4.259 4.470 0.001 0.000 0.223 20 S C 1.630 176.194 174.600 -0.060 0.000 1.032 20 S CA 1.678 59.822 58.200 -0.092 0.000 1.005 20 S CB -0.222 62.898 63.200 -0.133 0.000 0.867 20 S HN 0.470 nan 8.310 nan 0.000 0.449 21 E N -0.579 119.537 120.200 -0.139 0.000 2.118 21 E HA -0.204 4.147 4.350 0.001 0.000 0.195 21 E C 1.936 178.436 176.600 -0.166 0.000 0.992 21 E CA 1.466 57.750 56.400 -0.193 0.000 0.804 21 E CB -0.276 29.342 29.700 -0.136 0.000 0.741 21 E HN 0.809 nan 8.360 nan 0.000 0.458 22 H N -0.552 118.430 119.070 -0.146 0.000 2.293 22 H HA -0.165 4.392 4.556 0.001 0.000 0.300 22 H C 1.494 176.808 175.328 -0.024 0.000 1.082 22 H CA 1.732 57.763 56.048 -0.028 0.000 1.308 22 H CB -0.133 29.499 29.762 -0.217 0.000 1.375 22 H HN 0.137 nan 8.280 nan 0.000 0.495 23 Y N -1.000 119.260 120.300 -0.067 0.000 2.352 23 Y HA -0.096 4.454 4.550 0.001 0.000 0.292 23 Y C 2.295 178.127 175.900 -0.114 0.000 1.136 23 Y CA 0.924 58.983 58.100 -0.070 0.000 1.227 23 Y CB -0.870 37.678 38.460 0.146 0.000 0.991 23 Y HN 0.309 nan 8.280 nan 0.000 0.545 24 F N -0.737 119.175 119.950 -0.065 0.000 2.128 24 F HA -0.151 4.376 4.527 0.000 0.000 0.295 24 F C 1.901 177.598 175.800 -0.172 0.000 1.100 24 F CA 0.948 58.863 58.000 -0.142 0.000 1.260 24 F CB -0.660 38.219 39.000 -0.202 0.000 1.009 24 F HN -0.087 nan 8.300 nan 0.000 0.476 25 F N 1.099 120.976 119.950 -0.121 0.000 2.087 25 F HA -0.273 4.254 4.527 0.001 0.000 0.299 25 F C 2.373 177.945 175.800 -0.380 0.000 1.100 25 F CA 1.577 59.437 58.000 -0.234 0.000 1.226 25 F CB -1.099 37.807 39.000 -0.156 0.000 0.983 25 F HN -0.129 nan 8.300 nan 0.000 0.479 26 K N -0.092 120.105 120.400 -0.339 0.000 2.097 26 K HA -0.126 4.194 4.320 0.001 0.000 0.205 26 K C 2.151 178.419 176.600 -0.553 0.000 1.050 26 K CA 0.726 56.628 56.287 -0.642 0.000 0.938 26 K CB -1.142 30.511 32.500 -1.412 0.000 0.718 26 K HN 0.233 nan 8.250 nan 0.000 0.442 27 L N 1.564 122.524 121.223 -0.439 0.000 2.013 27 L HA -0.184 4.157 4.340 0.001 0.000 0.212 27 L C 1.932 178.657 176.870 -0.242 0.000 1.073 27 L CA 1.577 56.279 54.840 -0.230 0.000 0.753 27 L CB -0.442 41.486 42.059 -0.217 0.000 0.890 27 L HN 0.023 nan 8.230 nan 0.000 0.432 28 I N -0.485 119.872 120.570 -0.354 0.000 2.315 28 I HA -0.202 3.969 4.170 0.001 0.000 0.248 28 I C 2.462 178.495 176.117 -0.140 0.000 1.117 28 I CA 1.065 62.207 61.300 -0.263 0.000 1.404 28 I CB -1.443 36.381 38.000 -0.294 0.000 1.071 28 I HN 0.409 nan 8.210 nan 0.000 0.419 29 E N 0.703 120.822 120.200 -0.134 0.000 2.051 29 E HA -0.201 4.149 4.350 0.001 0.000 0.192 29 E C 2.008 178.579 176.600 -0.049 0.000 0.991 29 E CA 1.068 57.417 56.400 -0.085 0.000 0.799 29 E CB -0.000 29.642 29.700 -0.097 0.000 0.748 29 E HN 0.460 nan 8.360 nan 0.000 0.449 30 E N 0.486 120.662 120.200 -0.039 0.000 2.107 30 E HA -0.106 4.244 4.350 0.001 0.000 0.191 30 E C 2.348 178.952 176.600 0.007 0.000 0.982 30 E CA 0.587 57.000 56.400 0.023 0.000 0.809 30 E CB -0.232 29.532 29.700 0.106 0.000 0.756 30 E HN 0.133 nan 8.360 nan 0.000 0.459 31 V N 1.287 121.188 119.914 -0.022 0.000 2.407 31 V HA -0.179 3.941 4.120 0.001 0.000 0.248 31 V C 2.378 178.461 176.094 -0.019 0.000 1.055 31 V CA 1.940 64.226 62.300 -0.023 0.000 1.049 31 V CB -1.048 30.746 31.823 -0.047 0.000 0.662 31 V HN 0.324 nan 8.190 nan 0.000 0.455 32 G N -0.536 108.248 108.800 -0.026 0.000 2.421 32 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 32 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 32 G C 1.476 176.372 174.900 -0.006 0.000 1.171 32 G CA 0.791 45.881 45.100 -0.018 0.000 0.775 32 G HN 0.551 nan 8.290 nan 0.000 0.543 33 E N -0.392 119.808 120.200 -0.001 0.000 2.204 33 E HA -0.046 4.304 4.350 0.001 0.000 0.194 33 E C 2.335 178.944 176.600 0.014 0.000 0.989 33 E CA 0.428 56.833 56.400 0.009 0.000 0.824 33 E CB -0.084 29.627 29.700 0.018 0.000 0.756 33 E HN 0.370 nan 8.360 nan 0.000 0.477 34 L N 0.403 121.635 121.223 0.015 0.000 2.056 34 L HA -0.123 4.218 4.340 0.001 0.000 0.207 34 L C 2.285 179.162 176.870 0.011 0.000 1.078 34 L CA 1.718 56.568 54.840 0.017 0.000 0.749 34 L CB -0.628 41.442 42.059 0.018 0.000 0.901 34 L HN -0.045 nan 8.230 nan 0.000 0.433 35 S N -0.629 115.074 115.700 0.005 0.000 2.359 35 S HA -0.305 4.165 4.470 0.001 0.000 0.224 35 S C 2.090 176.692 174.600 0.004 0.000 1.035 35 S CA 1.700 59.902 58.200 0.003 0.000 1.018 35 S CB -0.499 62.701 63.200 -0.001 0.000 0.876 35 S HN 0.681 nan 8.310 nan 0.000 0.448 36 E N 0.336 120.539 120.200 0.004 0.000 2.085 36 E HA -0.164 4.186 4.350 0.001 0.000 0.194 36 E C 2.083 178.687 176.600 0.007 0.000 0.994 36 E CA 1.672 58.075 56.400 0.005 0.000 0.801 36 E CB -0.331 29.372 29.700 0.004 0.000 0.743 36 E HN 0.736 nan 8.360 nan 0.000 0.453 37 S N -0.096 115.610 115.700 0.009 0.000 2.428 37 S HA -0.080 4.390 4.470 0.001 0.000 0.230 37 S C 2.019 176.625 174.600 0.010 0.000 1.014 37 S CA 0.718 58.925 58.200 0.011 0.000 0.957 37 S CB -0.357 62.852 63.200 0.016 0.000 0.784 37 S HN 0.317 nan 8.310 nan 0.000 0.499 38 I N 1.562 122.137 120.570 0.009 0.000 2.233 38 I HA -0.075 4.096 4.170 0.001 0.000 0.243 38 I C 3.003 179.123 176.117 0.006 0.000 1.093 38 I CA 1.248 62.553 61.300 0.008 0.000 1.380 38 I CB -0.318 37.687 38.000 0.008 0.000 1.067 38 I HN 0.291 nan 8.210 nan 0.000 0.413 39 R N 1.719 122.222 120.500 0.005 0.000 2.096 39 R HA -0.208 4.132 4.340 0.001 0.000 0.240 39 R C 1.954 178.257 176.300 0.004 0.000 1.139 39 R CA 1.735 57.838 56.100 0.004 0.000 0.952 39 R CB -0.065 30.237 30.300 0.003 0.000 0.854 39 R HN 0.263 nan 8.270 nan 0.000 0.436 40 K N -0.980 119.422 120.400 0.005 0.000 2.486 40 K HA 0.079 4.399 4.320 0.001 0.000 0.194 40 K C 0.673 177.276 176.600 0.004 0.000 1.033 40 K CA 0.569 56.858 56.287 0.004 0.000 1.004 40 K CB 0.433 32.936 32.500 0.005 0.000 0.798 40 K HN 0.525 nan 8.250 nan 0.000 0.495 41 G N 2.444 111.247 108.800 0.005 0.000 2.198 41 G HA2 -0.298 3.662 3.960 0.001 0.000 0.257 41 G HA3 -0.298 3.662 3.960 0.001 0.000 0.257 41 G C -0.126 174.777 174.900 0.005 0.000 1.042 41 G CA 0.038 45.141 45.100 0.005 0.000 0.791 41 G HN 0.299 nan 8.290 nan 0.000 0.502 42 K N 1.118 121.522 120.400 0.007 0.000 3.216 42 K HA 0.331 4.651 4.320 0.001 0.000 0.277 42 K C 0.875 177.480 176.600 0.008 0.000 1.246 42 K CA 0.049 56.341 56.287 0.007 0.000 1.227 42 K CB 0.104 32.609 32.500 0.008 0.000 1.487 42 K HN 0.358 nan 8.250 nan 0.000 0.341 43 S N 0.051 115.756 115.700 0.007 0.000 2.686 43 S HA 0.686 5.156 4.470 0.001 0.000 0.270 43 S C 0.592 175.195 174.600 0.006 0.000 1.194 43 S CA -0.164 58.041 58.200 0.008 0.000 0.990 43 S CB 1.249 64.453 63.200 0.007 0.000 1.029 43 S HN 0.700 nan 8.310 nan 0.000 0.560 44 G N 0.512 109.316 108.800 0.006 0.000 2.685 44 G HA2 -0.059 3.902 3.960 0.001 0.000 0.387 44 G HA3 -0.059 3.902 3.960 0.001 0.000 0.387 44 G C -1.052 173.850 174.900 0.004 0.000 1.324 44 G CA -0.565 44.538 45.100 0.004 0.000 0.878 44 G HN 0.673 nan 8.290 nan 0.000 0.527 45 Q N 1.272 121.072 119.800 0.000 0.000 2.398 45 Q HA 0.604 4.945 4.340 0.001 0.000 0.251 45 Q C -1.570 174.427 176.000 -0.006 0.000 0.999 45 Q CA -1.573 54.228 55.803 -0.003 0.000 0.874 45 Q CB 0.992 29.727 28.738 -0.004 0.000 1.215 45 Q HN 0.667 nan 8.270 nan 0.000 0.470 46 P HA 0.200 nan 4.420 nan 0.000 0.277 46 P C -0.476 176.815 177.300 -0.014 0.000 1.240 46 P CA -0.377 62.717 63.100 -0.009 0.000 0.798 46 P CB 0.936 32.631 31.700 -0.008 0.000 0.979 47 T N -0.783 113.763 114.554 -0.013 0.000 2.754 47 T HA 0.067 4.417 4.350 0.001 0.000 0.286 47 T C 1.286 175.975 174.700 -0.018 0.000 0.997 47 T CA -0.687 61.404 62.100 -0.015 0.000 0.982 47 T CB 0.225 69.085 68.868 -0.012 0.000 1.027 47 T HN 0.186 nan 8.240 nan 0.000 0.529 48 L N 1.212 122.423 121.223 -0.020 0.000 2.043 48 L HA -0.089 4.251 4.340 0.001 0.000 0.212 48 L C 2.242 179.102 176.870 -0.017 0.000 1.075 48 L CA 2.283 57.110 54.840 -0.022 0.000 0.752 48 L CB -1.077 40.969 42.059 -0.022 0.000 0.891 48 L HN 0.903 nan 8.230 nan 0.000 0.432 49 D N -1.521 118.871 120.400 -0.012 0.000 2.378 49 D HA -0.172 4.469 4.640 0.001 0.000 0.227 49 D C 0.918 177.214 176.300 -0.007 0.000 1.012 49 D CA 0.760 54.755 54.000 -0.009 0.000 0.905 49 D CB -0.102 40.694 40.800 -0.007 0.000 0.895 49 D HN 0.593 nan 8.370 nan 0.000 0.532 50 E N -0.451 119.745 120.200 -0.008 0.000 2.630 50 E HA 0.096 4.446 4.350 0.001 0.000 0.218 50 E C 1.390 177.986 176.600 -0.005 0.000 0.977 50 E CA -0.367 56.030 56.400 -0.005 0.000 1.038 50 E CB 0.516 30.214 29.700 -0.004 0.000 1.051 50 E HN 0.001 nan 8.360 nan 0.000 0.487 51 L N 1.744 122.961 121.223 -0.010 0.000 2.027 51 L HA -0.020 4.321 4.340 0.001 0.000 0.206 51 L C 0.913 177.782 176.870 -0.002 0.000 1.074 51 L CA 1.704 56.537 54.840 -0.011 0.000 0.745 51 L CB -0.135 41.910 42.059 -0.024 0.000 0.898 51 L HN -0.135 nan 8.230 nan 0.000 0.433 52 K N -0.343 120.056 120.400 -0.001 0.000 2.472 52 K HA 0.237 4.557 4.320 0.001 0.000 0.280 52 K C 1.025 177.630 176.600 0.009 0.000 1.028 52 K CA 0.831 57.121 56.287 0.005 0.000 1.045 52 K CB -0.192 32.310 32.500 0.003 0.000 0.902 52 K HN 0.513 nan 8.250 nan 0.000 0.478 53 G N 2.459 111.267 108.800 0.014 0.000 2.184 53 G HA2 -0.335 3.626 3.960 0.001 0.000 0.264 53 G HA3 -0.335 3.626 3.960 0.001 0.000 0.264 53 G C 0.052 174.961 174.900 0.015 0.000 0.975 53 G CA 0.563 45.672 45.100 0.015 0.000 0.642 53 G HN 0.855 nan 8.290 nan 0.000 0.536 54 S N -0.592 115.117 115.700 0.015 0.000 2.593 54 S HA 0.559 5.029 4.470 0.001 0.000 0.269 54 S C 1.575 176.189 174.600 0.023 0.000 1.334 54 S CA 0.008 58.218 58.200 0.015 0.000 1.015 54 S CB 2.061 65.267 63.200 0.011 0.000 0.912 54 S HN 0.762 nan 8.310 nan 0.000 0.541 55 V N 2.308 122.235 119.914 0.021 0.000 2.332 55 V HA -0.228 3.893 4.120 0.001 0.000 0.248 55 V C 2.971 179.087 176.094 0.038 0.000 1.055 55 V CA 2.420 64.736 62.300 0.026 0.000 1.038 55 V CB -1.840 29.995 31.823 0.020 0.000 0.651 55 V HN 1.041 nan 8.190 nan 0.000 0.450 56 A N -0.438 122.402 122.820 0.034 0.000 1.873 56 A HA -0.341 3.979 4.320 0.001 0.000 0.218 56 A C 2.302 179.932 177.584 0.076 0.000 1.193 56 A CA 2.345 54.409 52.037 0.045 0.000 0.629 56 A CB -0.634 18.380 19.000 0.022 0.000 0.826 56 A HN 0.639 nan 8.150 nan 0.000 0.447 57 E N -0.708 119.529 120.200 0.062 0.000 2.110 57 E HA -0.219 4.131 4.350 0.001 0.000 0.193 57 E C 1.835 178.512 176.600 0.128 0.000 0.988 57 E CA 1.341 57.795 56.400 0.090 0.000 0.804 57 E CB -0.032 29.699 29.700 0.052 0.000 0.745 57 E HN 0.600 nan 8.360 nan 0.000 0.458 58 E N 0.497 120.749 120.200 0.087 0.000 2.072 58 E HA -0.125 4.226 4.350 0.001 0.000 0.190 58 E C 2.354 179.001 176.600 0.078 0.000 0.982 58 E CA 0.503 56.950 56.400 0.077 0.000 0.803 58 E CB -0.290 29.440 29.700 0.050 0.000 0.755 58 E HN 0.377 nan 8.360 nan 0.000 0.453 59 L N 0.124 121.392 121.223 0.076 0.000 2.042 59 L HA -0.211 4.130 4.340 0.001 0.000 0.210 59 L C 2.623 179.541 176.870 0.081 0.000 1.076 59 L CA 1.439 56.318 54.840 0.065 0.000 0.749 59 L CB -0.587 41.507 42.059 0.058 0.000 0.893 59 L HN 0.110 nan 8.230 nan 0.000 0.432 60 Y N 1.210 121.521 120.300 0.019 0.000 2.165 60 Y HA -0.303 4.248 4.550 0.001 0.000 0.286 60 Y C 2.283 178.208 175.900 0.042 0.000 1.155 60 Y CA 1.866 59.979 58.100 0.022 0.000 1.164 60 Y CB -0.209 38.257 38.460 0.010 0.000 0.978 60 Y HN 0.228 nan 8.280 nan 0.000 0.513 61 D N -0.569 119.854 120.400 0.039 0.000 2.117 61 D HA -0.171 4.469 4.640 0.001 0.000 0.197 61 D C 2.408 178.729 176.300 0.034 0.000 0.987 61 D CA 1.621 55.621 54.000 -0.000 0.000 0.829 61 D CB -0.454 40.420 40.800 0.124 0.000 0.961 61 D HN 0.325 nan 8.370 nan 0.000 0.460 62 V N 1.130 121.070 119.914 0.044 0.000 2.295 62 V HA -0.205 3.915 4.120 0.001 0.000 0.246 62 V C 2.455 178.536 176.094 -0.020 0.000 1.049 62 V CA 1.023 63.358 62.300 0.058 0.000 1.024 62 V CB -0.493 31.347 31.823 0.027 0.000 0.648 62 V HN 0.151 nan 8.190 nan 0.000 0.447 63 L N -0.333 120.823 121.223 -0.112 0.000 2.079 63 L HA -0.226 4.114 4.340 0.001 0.000 0.210 63 L C 2.258 178.960 176.870 -0.279 0.000 1.081 63 L CA 2.129 56.862 54.840 -0.177 0.000 0.752 63 L CB -0.991 40.948 42.059 -0.199 0.000 0.896 63 L HN 0.495 nan 8.230 nan 0.000 0.433 64 Y N -1.187 118.791 120.300 -0.537 0.000 2.181 64 Y HA -0.298 4.252 4.550 0.001 0.000 0.288 64 Y C 2.114 177.673 175.900 -0.569 0.000 1.146 64 Y CA 2.103 59.801 58.100 -0.670 0.000 1.164 64 Y CB -0.384 37.554 38.460 -0.870 0.000 0.982 64 Y HN 0.287 nan 8.280 nan 0.000 0.515 65 Y N -1.713 118.538 120.300 -0.083 0.000 2.365 65 Y HA -0.140 4.411 4.550 0.001 0.000 0.293 65 Y C 2.445 178.234 175.900 -0.185 0.000 1.119 65 Y CA 0.914 58.936 58.100 -0.130 0.000 1.203 65 Y CB -0.439 38.035 38.460 0.023 0.000 1.026 65 Y HN -0.085 nan 8.280 nan 0.000 0.549 66 V N -0.788 119.112 119.914 -0.025 0.000 2.250 66 V HA -0.424 3.696 4.120 0.001 0.000 0.250 66 V C 2.313 178.323 176.094 -0.138 0.000 1.060 66 V CA 1.987 64.250 62.300 -0.062 0.000 1.030 66 V CB -0.933 30.851 31.823 -0.066 0.000 0.643 66 V HN 0.556 nan 8.190 nan 0.000 0.445 67 C N -0.145 119.009 119.300 -0.244 0.000 2.429 67 C HA -0.075 4.386 4.460 0.001 0.000 0.277 67 C C 3.057 177.835 174.990 -0.353 0.000 1.262 67 C CA 0.707 59.551 59.018 -0.289 0.000 1.733 67 C CB -1.400 26.120 27.740 -0.366 0.000 2.010 67 C HN 0.666 nan 8.230 nan 0.000 0.483 68 A N 0.047 122.541 122.820 -0.543 0.000 1.930 68 A HA -0.075 4.246 4.320 0.001 0.000 0.217 68 A C 2.091 179.440 177.584 -0.392 0.000 1.175 68 A CA 1.338 52.945 52.037 -0.718 0.000 0.627 68 A CB -0.541 17.644 19.000 -1.359 0.000 0.815 68 A HN 0.608 nan 8.150 nan 0.000 0.443 69 L N -0.891 120.233 121.223 -0.166 0.000 2.093 69 L HA -0.148 4.192 4.340 0.001 0.000 0.208 69 L C 3.043 179.981 176.870 0.114 0.000 1.085 69 L CA 0.900 55.804 54.840 0.106 0.000 0.755 69 L CB -0.396 41.748 42.059 0.142 0.000 0.904 69 L HN 0.437 nan 8.230 nan 0.000 0.435 70 A N 0.103 122.920 122.820 -0.005 0.000 1.930 70 A HA -0.186 4.134 4.320 0.001 0.000 0.217 70 A C 2.042 179.629 177.584 0.005 0.000 1.175 70 A CA 1.585 53.623 52.037 0.002 0.000 0.627 70 A CB -0.481 18.493 19.000 -0.044 0.000 0.815 70 A HN 0.428 nan 8.150 nan 0.000 0.443 71 N N -0.076 118.599 118.700 -0.041 0.000 2.043 71 N HA -0.157 4.583 4.740 0.001 0.000 0.193 71 N C 1.590 177.100 175.510 -0.000 0.000 1.037 71 N CA 1.709 54.740 53.050 -0.032 0.000 0.851 71 N CB -0.482 37.966 38.487 -0.065 0.000 1.027 71 N HN 0.461 nan 8.380 nan 0.000 0.422 72 I N 1.355 121.937 120.570 0.019 0.000 2.353 72 I HA -0.156 4.015 4.170 0.001 0.000 0.248 72 I C 1.634 177.671 176.117 -0.134 0.000 1.119 72 I CA 1.368 62.649 61.300 -0.032 0.000 1.417 72 I CB -0.429 37.569 38.000 -0.002 0.000 1.078 72 I HN 0.200 nan 8.210 nan 0.000 0.421 73 H N 0.519 119.576 119.070 -0.021 0.000 2.547 73 H HA 0.239 4.795 4.556 0.001 0.000 0.266 73 H C 1.357 176.667 175.328 -0.031 0.000 0.988 73 H CA 0.739 56.766 56.048 -0.034 0.000 1.147 73 H CB -0.199 29.540 29.762 -0.038 0.000 1.365 73 H HN 0.463 nan 8.280 nan 0.000 0.589 74 G N 1.176 110.005 108.800 0.047 0.000 2.182 74 G HA2 -0.262 3.699 3.960 0.001 0.000 0.248 74 G HA3 -0.262 3.699 3.960 0.001 0.000 0.248 74 G C 0.039 174.955 174.900 0.025 0.000 1.042 74 G CA 0.328 45.442 45.100 0.022 0.000 0.775 74 G HN 0.216 nan 8.290 nan 0.000 0.501 75 V N 0.826 120.759 119.914 0.031 0.000 2.407 75 V HA 0.455 4.576 4.120 0.001 0.000 0.278 75 V C 0.391 176.485 176.094 0.001 0.000 1.037 75 V CA -1.061 61.248 62.300 0.015 0.000 0.900 75 V CB 1.756 33.586 31.823 0.013 0.000 0.983 75 V HN 0.388 nan 8.190 nan 0.000 0.459 76 N N 4.431 123.131 118.700 0.001 0.000 2.500 76 N HA 0.281 5.022 4.740 0.001 0.000 0.236 76 N C 0.748 176.260 175.510 0.003 0.000 1.022 76 N CA -0.150 52.899 53.050 -0.001 0.000 0.935 76 N CB 1.139 39.628 38.487 0.003 0.000 1.147 76 N HN 0.633 nan 8.380 nan 0.000 0.512 77 L N 2.391 123.610 121.223 -0.006 0.000 2.131 77 L HA -0.115 4.226 4.340 0.001 0.000 0.210 77 L C 1.935 178.822 176.870 0.030 0.000 1.092 77 L CA 1.192 56.032 54.840 -0.001 0.000 0.759 77 L CB -0.015 42.027 42.059 -0.028 0.000 0.903 77 L HN 0.563 nan 8.230 nan 0.000 0.435 78 E N -0.204 120.012 120.200 0.027 0.000 2.107 78 E HA -0.239 4.111 4.350 0.001 0.000 0.191 78 E C 2.035 178.684 176.600 0.082 0.000 0.982 78 E CA 0.854 57.291 56.400 0.061 0.000 0.809 78 E CB 0.109 29.830 29.700 0.035 0.000 0.756 78 E HN 0.177 nan 8.360 nan 0.000 0.459 79 K N 0.454 120.880 120.400 0.043 0.000 2.167 79 K HA -0.040 4.281 4.320 0.001 0.000 0.203 79 K C 1.911 178.525 176.600 0.023 0.000 1.052 79 K CA 1.282 57.585 56.287 0.026 0.000 0.956 79 K CB -0.143 32.364 32.500 0.012 0.000 0.735 79 K HN -0.054 nan 8.250 nan 0.000 0.451 80 T N -0.260 114.315 114.554 0.035 0.000 2.737 80 T HA -0.156 4.195 4.350 0.001 0.000 0.265 80 T C 1.421 176.152 174.700 0.052 0.000 1.038 80 T CA 1.683 63.801 62.100 0.031 0.000 1.144 80 T CB -0.589 68.294 68.868 0.025 0.000 0.866 80 T HN 0.465 nan 8.240 nan 0.000 0.434 81 H N 1.694 120.755 119.070 -0.014 0.000 2.319 81 H HA -0.097 4.460 4.556 0.001 0.000 0.297 81 H C 2.096 177.418 175.328 -0.010 0.000 1.097 81 H CA 2.075 58.116 56.048 -0.012 0.000 1.285 81 H CB -0.232 29.523 29.762 -0.012 0.000 1.368 81 H HN 0.478 nan 8.280 nan 0.000 0.495 82 E N -0.077 120.023 120.200 -0.166 0.000 2.072 82 E HA -0.123 4.228 4.350 0.001 0.000 0.191 82 E C 2.516 179.034 176.600 -0.138 0.000 0.985 82 E CA 1.124 57.400 56.400 -0.205 0.000 0.801 82 E CB -0.063 29.587 29.700 -0.083 0.000 0.750 82 E HN 0.464 nan 8.360 nan 0.000 0.452 83 L N 1.004 122.181 121.223 -0.076 0.000 2.046 83 L HA -0.202 4.139 4.340 0.001 0.000 0.208 83 L C 2.430 179.264 176.870 -0.060 0.000 1.077 83 L CA 0.949 55.757 54.840 -0.054 0.000 0.747 83 L CB -0.376 41.666 42.059 -0.029 0.000 0.896 83 L HN 0.013 nan 8.230 nan 0.000 0.432 84 K N 0.248 120.610 120.400 -0.063 0.000 2.147 84 K HA -0.169 4.151 4.320 0.001 0.000 0.205 84 K C 1.911 178.464 176.600 -0.078 0.000 1.049 84 K CA 1.239 57.495 56.287 -0.051 0.000 0.936 84 K CB -0.189 32.301 32.500 -0.016 0.000 0.722 84 K HN 0.460 nan 8.250 nan 0.000 0.446 85 E N 0.369 120.481 120.200 -0.147 0.000 2.150 85 E HA -0.107 4.243 4.350 0.001 0.000 0.193 85 E C 2.051 178.600 176.600 -0.085 0.000 0.985 85 E CA 0.730 57.044 56.400 -0.143 0.000 0.814 85 E CB 0.071 29.629 29.700 -0.237 0.000 0.752 85 E HN -0.003 nan 8.360 nan 0.000 0.466 86 V N 1.851 121.720 119.914 -0.075 0.000 2.261 86 V HA -0.261 3.859 4.120 0.001 0.000 0.246 86 V C 2.423 178.495 176.094 -0.037 0.000 1.047 86 V CA 1.423 63.694 62.300 -0.049 0.000 1.015 86 V CB -0.510 31.287 31.823 -0.042 0.000 0.642 86 V HN 0.286 nan 8.190 nan 0.000 0.446 87 L N 0.295 121.497 121.223 -0.035 0.000 2.081 87 L HA -0.261 4.080 4.340 0.001 0.000 0.212 87 L C 2.390 179.247 176.870 -0.022 0.000 1.080 87 L CA 2.374 57.199 54.840 -0.025 0.000 0.754 87 L CB -0.940 41.106 42.059 -0.022 0.000 0.893 87 L HN 0.534 nan 8.230 nan 0.000 0.433 88 N N 0.500 119.184 118.700 -0.026 0.000 2.058 88 N HA -0.212 4.528 4.740 0.001 0.000 0.191 88 N C 1.795 177.294 175.510 -0.018 0.000 1.037 88 N CA 1.378 54.416 53.050 -0.020 0.000 0.848 88 N CB 0.074 38.547 38.487 -0.023 0.000 1.021 88 N HN 0.204 nan 8.380 nan 0.000 0.422 89 K N -0.297 120.090 120.400 -0.022 0.000 2.211 89 K HA 0.013 4.334 4.320 0.001 0.000 0.203 89 K C 0.516 177.107 176.600 -0.015 0.000 1.050 89 K CA 0.280 56.556 56.287 -0.018 0.000 0.945 89 K CB 0.176 32.663 32.500 -0.021 0.000 0.732 89 K HN 0.038 nan 8.250 nan 0.000 0.451 90 V N 0.000 119.904 119.914 -0.016 0.000 2.409 90 V HA 0.000 4.120 4.120 0.001 0.000 0.244 90 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 90 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556