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_C DATA FIRST_RESID 12 DATA SEQUENCE EFDYAPEQSE HYFFKLIEEV GELSESIRKG KSGQPTLDEL KGSVAEELYD DATA SEQUENCE VLYYVCALAN IHGVNLEKTH ELKEVLNKV 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.553 176.600 -0.078 0.000 1.382 12 E CA 0.000 56.432 56.400 0.053 0.000 0.976 12 E CB 0.000 29.809 29.700 0.181 0.000 0.812 13 F N 1.942 121.883 119.950 -0.015 0.000 2.507 13 F HA 0.297 4.824 4.527 0.001 0.000 0.325 13 F C 0.596 176.396 175.800 -0.000 0.000 1.116 13 F CA -0.334 57.646 58.000 -0.033 0.000 0.930 13 F CB 1.808 40.751 39.000 -0.095 0.000 1.146 13 F HN 0.099 nan 8.300 nan 0.000 0.447 14 D N 1.533 122.028 120.400 0.157 0.000 2.431 14 D HA -0.068 4.573 4.640 0.001 0.000 0.227 14 D C -0.056 176.355 176.300 0.185 0.000 1.030 14 D CA 0.484 54.565 54.000 0.135 0.000 0.897 14 D CB -0.299 40.548 40.800 0.079 0.000 1.058 14 D HN 0.340 nan 8.370 nan 0.000 0.500 15 Y N 1.358 121.706 120.300 0.080 0.000 2.367 15 Y HA 0.550 5.100 4.550 0.001 0.000 0.342 15 Y C 1.148 177.082 175.900 0.056 0.000 0.979 15 Y CA -0.686 57.449 58.100 0.057 0.000 1.161 15 Y CB 1.504 39.994 38.460 0.051 0.000 1.155 15 Y HN 0.005 nan 8.280 nan 0.000 0.503 16 A N 7.194 129.793 122.820 -0.369 0.000 1.930 16 A HA 0.024 4.344 4.320 0.001 0.000 0.217 16 A C -0.660 176.656 177.584 -0.447 0.000 1.175 16 A CA 1.062 52.896 52.037 -0.337 0.000 0.627 16 A CB -1.494 17.349 19.000 -0.261 0.000 0.815 16 A HN 0.709 nan 8.150 nan 0.000 0.443 17 P HA -0.145 nan 4.420 nan 0.000 0.218 17 P C 1.145 178.289 177.300 -0.259 0.000 1.148 17 P CA 1.328 64.159 63.100 -0.448 0.000 0.822 17 P CB -0.028 31.384 31.700 -0.481 0.000 0.784 18 E N -0.668 119.423 120.200 -0.182 0.000 2.106 18 E HA -0.214 4.136 4.350 0.001 0.000 0.192 18 E C 2.173 178.699 176.600 -0.122 0.000 0.984 18 E CA 0.739 57.197 56.400 0.096 0.000 0.806 18 E CB -0.182 29.760 29.700 0.403 0.000 0.750 18 E HN 0.329 nan 8.360 nan 0.000 0.458 19 Q N 0.367 119.941 119.800 -0.376 0.000 2.046 19 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 19 Q C 2.285 177.834 176.000 -0.753 0.000 0.975 19 Q CA 1.639 56.824 55.803 -1.030 0.000 0.836 19 Q CB -0.097 28.246 28.738 -0.659 0.000 0.896 19 Q HN 0.084 nan 8.270 nan 0.000 0.428 20 S N 0.111 115.598 115.700 -0.355 0.000 2.359 20 S HA -0.247 4.224 4.470 0.001 0.000 0.224 20 S C 1.637 176.193 174.600 -0.074 0.000 1.035 20 S CA 1.823 59.958 58.200 -0.108 0.000 1.018 20 S CB -0.261 62.867 63.200 -0.120 0.000 0.876 20 S HN 0.492 nan 8.310 nan 0.000 0.448 21 E N -0.515 119.603 120.200 -0.137 0.000 2.058 21 E HA -0.225 4.125 4.350 0.001 0.000 0.194 21 E C 1.984 178.518 176.600 -0.110 0.000 0.997 21 E CA 1.575 57.875 56.400 -0.166 0.000 0.801 21 E CB -0.358 29.281 29.700 -0.102 0.000 0.746 21 E HN 0.827 nan 8.360 nan 0.000 0.450 22 H N -0.385 118.618 119.070 -0.111 0.000 2.290 22 H HA -0.204 4.352 4.556 0.001 0.000 0.298 22 H C 1.659 177.005 175.328 0.030 0.000 1.087 22 H CA 1.934 57.986 56.048 0.007 0.000 1.291 22 H CB -0.198 29.402 29.762 -0.270 0.000 1.369 22 H HN 0.151 nan 8.280 nan 0.000 0.492 23 Y N -0.828 119.440 120.300 -0.055 0.000 2.224 23 Y HA -0.156 4.395 4.550 0.001 0.000 0.289 23 Y C 2.452 178.283 175.900 -0.116 0.000 1.146 23 Y CA 1.094 59.157 58.100 -0.062 0.000 1.182 23 Y CB -1.122 37.417 38.460 0.132 0.000 0.983 23 Y HN 0.325 nan 8.280 nan 0.000 0.524 24 F N -0.765 119.155 119.950 -0.050 0.000 2.146 24 F HA -0.165 4.362 4.527 0.001 0.000 0.298 24 F C 1.909 177.608 175.800 -0.169 0.000 1.096 24 F CA 0.987 58.903 58.000 -0.140 0.000 1.275 24 F CB -0.614 38.258 39.000 -0.214 0.000 1.008 24 F HN -0.092 nan 8.300 nan 0.000 0.480 25 F N 0.892 120.774 119.950 -0.113 0.000 2.134 25 F HA -0.194 4.333 4.527 0.001 0.000 0.299 25 F C 2.332 177.912 175.800 -0.367 0.000 1.097 25 F CA 1.321 59.190 58.000 -0.220 0.000 1.264 25 F CB -0.936 37.983 39.000 -0.135 0.000 1.001 25 F HN -0.164 nan 8.300 nan 0.000 0.479 26 K N 0.096 120.303 120.400 -0.321 0.000 2.057 26 K HA -0.127 4.194 4.320 0.001 0.000 0.206 26 K C 2.173 178.429 176.600 -0.574 0.000 1.050 26 K CA 0.839 56.742 56.287 -0.640 0.000 0.935 26 K CB -1.188 30.501 32.500 -1.351 0.000 0.715 26 K HN 0.262 nan 8.250 nan 0.000 0.439 27 L N 1.387 122.327 121.223 -0.472 0.000 2.042 27 L HA -0.177 4.164 4.340 0.001 0.000 0.210 27 L C 1.969 178.694 176.870 -0.242 0.000 1.076 27 L CA 1.534 56.236 54.840 -0.230 0.000 0.749 27 L CB -0.331 41.627 42.059 -0.169 0.000 0.893 27 L HN 0.014 nan 8.230 nan 0.000 0.432 28 I N -0.294 120.063 120.570 -0.357 0.000 2.233 28 I HA -0.215 3.956 4.170 0.001 0.000 0.243 28 I C 2.486 178.514 176.117 -0.149 0.000 1.093 28 I CA 1.208 62.339 61.300 -0.281 0.000 1.380 28 I CB -1.419 36.376 38.000 -0.342 0.000 1.067 28 I HN 0.395 nan 8.210 nan 0.000 0.413 29 E N 0.755 120.875 120.200 -0.134 0.000 2.086 29 E HA -0.254 4.097 4.350 0.001 0.000 0.200 29 E C 1.993 178.559 176.600 -0.057 0.000 1.012 29 E CA 1.532 57.879 56.400 -0.088 0.000 0.812 29 E CB -0.048 29.590 29.700 -0.104 0.000 0.743 29 E HN 0.457 nan 8.360 nan 0.000 0.453 30 E N 0.216 120.385 120.200 -0.052 0.000 2.152 30 E HA -0.098 4.253 4.350 0.001 0.000 0.192 30 E C 2.289 178.890 176.600 0.001 0.000 0.983 30 E CA 0.466 56.874 56.400 0.013 0.000 0.818 30 E CB -0.128 29.631 29.700 0.099 0.000 0.758 30 E HN 0.142 nan 8.360 nan 0.000 0.467 31 V N 1.081 120.976 119.914 -0.031 0.000 2.358 31 V HA -0.165 3.956 4.120 0.001 0.000 0.246 31 V C 2.404 178.484 176.094 -0.023 0.000 1.047 31 V CA 1.962 64.244 62.300 -0.030 0.000 1.035 31 V CB -1.026 30.764 31.823 -0.055 0.000 0.658 31 V HN 0.325 nan 8.190 nan 0.000 0.452 32 G N -0.599 108.182 108.800 -0.031 0.000 2.469 32 G HA2 -0.279 3.682 3.960 0.001 0.000 0.219 32 G HA3 -0.279 3.682 3.960 0.001 0.000 0.219 32 G C 1.476 176.371 174.900 -0.009 0.000 1.150 32 G CA 1.059 46.146 45.100 -0.021 0.000 0.763 32 G HN 0.573 nan 8.290 nan 0.000 0.561 33 E N -0.490 119.707 120.200 -0.004 0.000 2.107 33 E HA -0.037 4.314 4.350 0.001 0.000 0.191 33 E C 2.371 178.978 176.600 0.010 0.000 0.982 33 E CA 0.502 56.905 56.400 0.006 0.000 0.809 33 E CB -0.129 29.579 29.700 0.014 0.000 0.756 33 E HN 0.357 nan 8.360 nan 0.000 0.459 34 L N 0.677 121.907 121.223 0.012 0.000 2.083 34 L HA -0.150 4.190 4.340 0.001 0.000 0.209 34 L C 2.310 179.184 176.870 0.007 0.000 1.083 34 L CA 1.700 56.548 54.840 0.013 0.000 0.752 34 L CB -0.614 41.453 42.059 0.013 0.000 0.899 34 L HN -0.038 nan 8.230 nan 0.000 0.433 35 S N -0.800 114.901 115.700 0.002 0.000 2.370 35 S HA -0.284 4.187 4.470 0.001 0.000 0.226 35 S C 2.085 176.686 174.600 0.002 0.000 1.033 35 S CA 1.668 59.868 58.200 0.000 0.000 1.011 35 S CB -0.431 62.767 63.200 -0.003 0.000 0.852 35 S HN 0.674 nan 8.310 nan 0.000 0.457 36 E N 0.260 120.461 120.200 0.002 0.000 2.110 36 E HA -0.132 4.219 4.350 0.001 0.000 0.193 36 E C 2.103 178.706 176.600 0.005 0.000 0.988 36 E CA 1.470 57.871 56.400 0.003 0.000 0.804 36 E CB -0.237 29.464 29.700 0.003 0.000 0.745 36 E HN 0.740 nan 8.360 nan 0.000 0.458 37 S N 0.002 115.706 115.700 0.007 0.000 2.406 37 S HA -0.081 4.389 4.470 0.001 0.000 0.228 37 S C 2.001 176.606 174.600 0.007 0.000 1.020 37 S CA 0.629 58.834 58.200 0.009 0.000 0.965 37 S CB -0.345 62.862 63.200 0.013 0.000 0.798 37 S HN 0.277 nan 8.310 nan 0.000 0.488 38 I N 1.574 122.148 120.570 0.007 0.000 2.233 38 I HA -0.044 4.127 4.170 0.001 0.000 0.243 38 I C 2.992 179.111 176.117 0.004 0.000 1.093 38 I CA 1.161 62.464 61.300 0.006 0.000 1.380 38 I CB -0.315 37.689 38.000 0.005 0.000 1.067 38 I HN 0.276 nan 8.210 nan 0.000 0.413 39 R N 1.682 122.184 120.500 0.003 0.000 2.117 39 R HA -0.195 4.146 4.340 0.001 0.000 0.243 39 R C 1.845 178.147 176.300 0.003 0.000 1.143 39 R CA 1.615 57.716 56.100 0.002 0.000 0.968 39 R CB -0.016 30.285 30.300 0.002 0.000 0.863 39 R HN 0.288 nan 8.270 nan 0.000 0.444 40 K N -1.067 119.335 120.400 0.003 0.000 2.444 40 K HA 0.103 4.424 4.320 0.001 0.000 0.193 40 K C 0.611 177.213 176.600 0.003 0.000 1.024 40 K CA 0.532 56.821 56.287 0.003 0.000 1.077 40 K CB 0.627 33.129 32.500 0.003 0.000 0.833 40 K HN 0.458 nan 8.250 nan 0.000 0.517 41 G N 2.616 111.418 108.800 0.003 0.000 2.221 41 G HA2 -0.301 3.660 3.960 0.001 0.000 0.265 41 G HA3 -0.301 3.660 3.960 0.001 0.000 0.265 41 G C -0.120 174.783 174.900 0.004 0.000 1.041 41 G CA 0.095 45.197 45.100 0.003 0.000 0.807 41 G HN 0.302 nan 8.290 nan 0.000 0.502 42 K N 1.075 121.478 120.400 0.005 0.000 3.216 42 K HA 0.297 4.618 4.320 0.001 0.000 0.277 42 K C 0.866 177.469 176.600 0.006 0.000 1.246 42 K CA 0.058 56.348 56.287 0.005 0.000 1.227 42 K CB 0.104 32.608 32.500 0.006 0.000 1.487 42 K HN 0.377 nan 8.250 nan 0.000 0.341 43 S N 0.219 115.922 115.700 0.005 0.000 2.661 43 S HA 0.620 5.090 4.470 0.001 0.000 0.265 43 S C 0.676 175.279 174.600 0.004 0.000 1.225 43 S CA -0.171 58.032 58.200 0.006 0.000 0.986 43 S CB 1.168 64.371 63.200 0.005 0.000 1.008 43 S HN 0.703 nan 8.310 nan 0.000 0.565 44 G N 0.464 109.267 108.800 0.004 0.000 2.728 44 G HA2 -0.068 3.892 3.960 0.001 0.000 0.294 44 G HA3 -0.068 3.892 3.960 0.001 0.000 0.294 44 G C -0.996 173.906 174.900 0.002 0.000 1.342 44 G CA -0.576 44.525 45.100 0.003 0.000 0.866 44 G HN 0.692 nan 8.290 nan 0.000 0.534 45 Q N 1.169 120.969 119.800 -0.000 0.000 2.360 45 Q HA 0.613 4.953 4.340 0.001 0.000 0.254 45 Q C -1.496 174.500 176.000 -0.007 0.000 0.975 45 Q CA -1.493 54.308 55.803 -0.003 0.000 0.912 45 Q CB 1.004 29.739 28.738 -0.005 0.000 1.212 45 Q HN 0.672 nan 8.270 nan 0.000 0.452 46 P HA 0.246 nan 4.420 nan 0.000 0.281 46 P C -0.482 176.808 177.300 -0.016 0.000 1.249 46 P CA -0.403 62.691 63.100 -0.011 0.000 0.810 46 P CB 1.027 32.721 31.700 -0.010 0.000 1.008 47 T N -0.508 114.037 114.554 -0.014 0.000 2.773 47 T HA 0.053 4.403 4.350 0.001 0.000 0.337 47 T C 1.265 175.953 174.700 -0.021 0.000 1.086 47 T CA -0.506 61.584 62.100 -0.017 0.000 0.998 47 T CB -0.064 68.796 68.868 -0.014 0.000 1.281 47 T HN 0.199 nan 8.240 nan 0.000 0.525 48 L N 1.200 122.410 121.223 -0.022 0.000 2.240 48 L HA 0.068 4.409 4.340 0.001 0.000 0.211 48 L C 2.020 178.878 176.870 -0.020 0.000 1.106 48 L CA 1.660 56.485 54.840 -0.025 0.000 0.793 48 L CB -0.806 41.238 42.059 -0.026 0.000 0.927 48 L HN 0.839 nan 8.230 nan 0.000 0.446 49 D N -1.577 118.814 120.400 -0.015 0.000 2.317 49 D HA -0.165 4.475 4.640 0.001 0.000 0.211 49 D C 1.377 177.671 176.300 -0.009 0.000 0.966 49 D CA 0.884 54.877 54.000 -0.011 0.000 0.876 49 D CB -0.229 40.566 40.800 -0.009 0.000 0.927 49 D HN 0.455 nan 8.370 nan 0.000 0.519 50 E N -0.808 119.386 120.200 -0.010 0.000 2.498 50 E HA 0.149 4.500 4.350 0.001 0.000 0.203 50 E C 1.392 177.987 176.600 -0.008 0.000 1.013 50 E CA -0.286 56.110 56.400 -0.008 0.000 0.927 50 E CB 0.376 30.072 29.700 -0.007 0.000 1.012 50 E HN 0.087 nan 8.360 nan 0.000 0.482 51 L N 1.498 122.713 121.223 -0.013 0.000 2.072 51 L HA 0.008 4.349 4.340 0.001 0.000 0.205 51 L C 0.919 177.785 176.870 -0.006 0.000 1.079 51 L CA 1.457 56.288 54.840 -0.015 0.000 0.752 51 L CB -0.009 42.032 42.059 -0.029 0.000 0.906 51 L HN -0.191 nan 8.230 nan 0.000 0.436 52 K N -0.077 120.320 120.400 -0.006 0.000 2.419 52 K HA 0.250 4.571 4.320 0.001 0.000 0.282 52 K C 0.919 177.522 176.600 0.005 0.000 1.056 52 K CA 0.803 57.090 56.287 0.001 0.000 1.035 52 K CB -0.282 32.218 32.500 -0.000 0.000 0.921 52 K HN 0.500 nan 8.250 nan 0.000 0.472 53 G N 2.504 111.310 108.800 0.010 0.000 2.176 53 G HA2 -0.314 3.647 3.960 0.001 0.000 0.253 53 G HA3 -0.314 3.647 3.960 0.001 0.000 0.253 53 G C 0.031 174.938 174.900 0.012 0.000 0.979 53 G CA 0.440 45.547 45.100 0.011 0.000 0.641 53 G HN 0.815 nan 8.290 nan 0.000 0.530 54 S N -0.548 115.159 115.700 0.011 0.000 2.603 54 S HA 0.578 5.049 4.470 0.001 0.000 0.268 54 S C 1.606 176.218 174.600 0.019 0.000 1.317 54 S CA 0.045 58.252 58.200 0.012 0.000 1.012 54 S CB 2.064 65.268 63.200 0.007 0.000 0.926 54 S HN 0.789 nan 8.310 nan 0.000 0.539 55 V N 2.412 122.336 119.914 0.017 0.000 2.332 55 V HA -0.224 3.896 4.120 0.001 0.000 0.248 55 V C 3.003 179.117 176.094 0.033 0.000 1.055 55 V CA 2.393 64.706 62.300 0.022 0.000 1.038 55 V CB -1.913 29.920 31.823 0.016 0.000 0.651 55 V HN 1.044 nan 8.190 nan 0.000 0.450 56 A N -0.312 122.526 122.820 0.029 0.000 1.884 56 A HA -0.370 3.951 4.320 0.001 0.000 0.219 56 A C 2.303 179.927 177.584 0.068 0.000 1.197 56 A CA 2.522 54.582 52.037 0.039 0.000 0.637 56 A CB -0.696 18.315 19.000 0.019 0.000 0.827 56 A HN 0.647 nan 8.150 nan 0.000 0.450 57 E N -0.744 119.488 120.200 0.053 0.000 2.058 57 E HA -0.229 4.121 4.350 0.001 0.000 0.194 57 E C 1.916 178.586 176.600 0.117 0.000 0.997 57 E CA 1.411 57.856 56.400 0.075 0.000 0.801 57 E CB -0.076 29.649 29.700 0.041 0.000 0.746 57 E HN 0.621 nan 8.360 nan 0.000 0.450 58 E N 0.579 120.827 120.200 0.080 0.000 2.107 58 E HA -0.148 4.203 4.350 0.001 0.000 0.191 58 E C 2.380 179.024 176.600 0.074 0.000 0.982 58 E CA 0.516 56.960 56.400 0.073 0.000 0.809 58 E CB -0.324 29.404 29.700 0.046 0.000 0.756 58 E HN 0.388 nan 8.360 nan 0.000 0.459 59 L N 0.120 121.386 121.223 0.071 0.000 1.989 59 L HA -0.233 4.108 4.340 0.001 0.000 0.211 59 L C 2.656 179.566 176.870 0.066 0.000 1.071 59 L CA 1.683 56.558 54.840 0.058 0.000 0.749 59 L CB -0.629 41.463 42.059 0.053 0.000 0.890 59 L HN 0.117 nan 8.230 nan 0.000 0.431 60 Y N 1.129 121.436 120.300 0.012 0.000 2.165 60 Y HA -0.323 4.227 4.550 0.001 0.000 0.286 60 Y C 2.291 178.210 175.900 0.031 0.000 1.155 60 Y CA 1.957 60.065 58.100 0.014 0.000 1.164 60 Y CB -0.209 38.252 38.460 0.001 0.000 0.978 60 Y HN 0.252 nan 8.280 nan 0.000 0.513 61 D N -0.451 119.992 120.400 0.071 0.000 2.097 61 D HA -0.187 4.454 4.640 0.001 0.000 0.195 61 D C 2.442 178.773 176.300 0.050 0.000 0.989 61 D CA 1.822 55.846 54.000 0.040 0.000 0.827 61 D CB -0.628 40.256 40.800 0.140 0.000 0.966 61 D HN 0.313 nan 8.370 nan 0.000 0.456 62 V N 1.257 121.204 119.914 0.056 0.000 2.282 62 V HA -0.244 3.876 4.120 0.001 0.000 0.249 62 V C 2.522 178.595 176.094 -0.036 0.000 1.057 62 V CA 1.302 63.632 62.300 0.049 0.000 1.032 62 V CB -0.604 31.231 31.823 0.019 0.000 0.645 62 V HN 0.153 nan 8.190 nan 0.000 0.447 63 L N -0.400 120.747 121.223 -0.126 0.000 2.043 63 L HA -0.240 4.101 4.340 0.001 0.000 0.212 63 L C 2.279 178.970 176.870 -0.299 0.000 1.075 63 L CA 2.240 56.959 54.840 -0.201 0.000 0.752 63 L CB -0.990 40.928 42.059 -0.235 0.000 0.891 63 L HN 0.495 nan 8.230 nan 0.000 0.432 64 Y N -1.093 118.867 120.300 -0.567 0.000 2.145 64 Y HA -0.318 4.233 4.550 0.001 0.000 0.286 64 Y C 2.217 177.757 175.900 -0.601 0.000 1.145 64 Y CA 2.151 59.849 58.100 -0.671 0.000 1.148 64 Y CB -0.476 37.484 38.460 -0.834 0.000 0.981 64 Y HN 0.294 nan 8.280 nan 0.000 0.507 65 Y N -1.519 118.713 120.300 -0.114 0.000 2.314 65 Y HA -0.175 4.376 4.550 0.001 0.000 0.293 65 Y C 2.464 178.227 175.900 -0.228 0.000 1.129 65 Y CA 1.032 59.019 58.100 -0.189 0.000 1.201 65 Y CB -0.470 37.971 38.460 -0.032 0.000 0.999 65 Y HN -0.044 nan 8.280 nan 0.000 0.541 66 V N -1.142 118.727 119.914 -0.075 0.000 2.287 66 V HA -0.377 3.743 4.120 0.001 0.000 0.248 66 V C 2.281 178.282 176.094 -0.154 0.000 1.053 66 V CA 1.819 64.068 62.300 -0.085 0.000 1.027 66 V CB -0.827 30.947 31.823 -0.082 0.000 0.646 66 V HN 0.552 nan 8.190 nan 0.000 0.447 67 C N -0.142 119.001 119.300 -0.262 0.000 2.446 67 C HA -0.030 4.430 4.460 0.001 0.000 0.277 67 C C 3.074 177.854 174.990 -0.349 0.000 1.275 67 C CA 0.652 59.495 59.018 -0.292 0.000 1.727 67 C CB -1.305 26.221 27.740 -0.356 0.000 2.010 67 C HN 0.644 nan 8.230 nan 0.000 0.486 68 A N 0.210 122.688 122.820 -0.570 0.000 1.902 68 A HA -0.110 4.210 4.320 0.001 0.000 0.217 68 A C 2.107 179.472 177.584 -0.366 0.000 1.181 68 A CA 1.416 53.018 52.037 -0.725 0.000 0.623 68 A CB -0.657 17.497 19.000 -1.410 0.000 0.818 68 A HN 0.603 nan 8.150 nan 0.000 0.443 69 L N -0.849 120.272 121.223 -0.170 0.000 2.131 69 L HA -0.192 4.149 4.340 0.001 0.000 0.210 69 L C 3.011 179.965 176.870 0.141 0.000 1.092 69 L CA 0.904 55.826 54.840 0.137 0.000 0.759 69 L CB -0.359 41.788 42.059 0.146 0.000 0.903 69 L HN 0.465 nan 8.230 nan 0.000 0.435 70 A N -0.112 122.711 122.820 0.005 0.000 1.929 70 A HA -0.168 4.153 4.320 0.001 0.000 0.216 70 A C 2.020 179.622 177.584 0.030 0.000 1.176 70 A CA 1.445 53.490 52.037 0.014 0.000 0.628 70 A CB -0.406 18.570 19.000 -0.040 0.000 0.816 70 A HN 0.421 nan 8.150 nan 0.000 0.444 71 N N -0.089 118.605 118.700 -0.010 0.000 2.084 71 N HA -0.127 4.614 4.740 0.001 0.000 0.190 71 N C 1.510 177.039 175.510 0.031 0.000 1.030 71 N CA 1.496 54.544 53.050 -0.003 0.000 0.849 71 N CB -0.428 38.038 38.487 -0.035 0.000 1.012 71 N HN 0.429 nan 8.380 nan 0.000 0.423 72 I N 1.171 121.781 120.570 0.066 0.000 2.676 72 I HA -0.136 4.035 4.170 0.001 0.000 0.259 72 I C 1.471 177.514 176.117 -0.124 0.000 1.194 72 I CA 1.183 62.482 61.300 -0.001 0.000 1.473 72 I CB -0.371 37.646 38.000 0.028 0.000 1.096 72 I HN 0.194 nan 8.210 nan 0.000 0.443 73 H N 0.018 119.087 119.070 -0.003 0.000 2.539 73 H HA 0.297 4.854 4.556 0.001 0.000 0.269 73 H C 1.382 176.698 175.328 -0.020 0.000 0.980 73 H CA 0.699 56.735 56.048 -0.020 0.000 1.152 73 H CB 0.081 29.829 29.762 -0.024 0.000 1.407 73 H HN 0.371 nan 8.280 nan 0.000 0.564 74 G N 1.434 110.271 108.800 0.061 0.000 2.176 74 G HA2 -0.264 3.697 3.960 0.001 0.000 0.252 74 G HA3 -0.264 3.697 3.960 0.001 0.000 0.252 74 G C 0.072 174.992 174.900 0.034 0.000 1.024 74 G CA 0.351 45.470 45.100 0.032 0.000 0.755 74 G HN 0.199 nan 8.290 nan 0.000 0.507 75 V N 0.883 120.822 119.914 0.041 0.000 2.407 75 V HA 0.437 4.557 4.120 0.001 0.000 0.278 75 V C 0.455 176.553 176.094 0.006 0.000 1.037 75 V CA -1.079 61.233 62.300 0.021 0.000 0.900 75 V CB 1.726 33.559 31.823 0.017 0.000 0.983 75 V HN 0.409 nan 8.190 nan 0.000 0.459 76 N N 4.246 122.948 118.700 0.005 0.000 2.439 76 N HA 0.310 5.051 4.740 0.001 0.000 0.249 76 N C 0.616 176.130 175.510 0.006 0.000 1.003 76 N CA -0.225 52.826 53.050 0.003 0.000 0.942 76 N CB 1.498 39.988 38.487 0.005 0.000 1.115 76 N HN 0.622 nan 8.380 nan 0.000 0.505 77 L N 2.614 123.837 121.223 -0.001 0.000 2.217 77 L HA -0.047 4.294 4.340 0.001 0.000 0.211 77 L C 1.640 178.535 176.870 0.041 0.000 1.107 77 L CA 0.816 55.660 54.840 0.006 0.000 0.783 77 L CB 0.046 42.091 42.059 -0.023 0.000 0.919 77 L HN 0.465 nan 8.230 nan 0.000 0.442 78 E N 0.203 120.426 120.200 0.037 0.000 2.047 78 E HA -0.229 4.122 4.350 0.001 0.000 0.191 78 E C 2.064 178.711 176.600 0.079 0.000 0.987 78 E CA 1.041 57.484 56.400 0.072 0.000 0.799 78 E CB -0.032 29.694 29.700 0.044 0.000 0.752 78 E HN 0.107 nan 8.360 nan 0.000 0.449 79 K N -0.058 120.365 120.400 0.039 0.000 2.097 79 K HA -0.052 4.268 4.320 0.001 0.000 0.205 79 K C 1.896 178.505 176.600 0.016 0.000 1.050 79 K CA 1.625 57.923 56.287 0.018 0.000 0.938 79 K CB -0.489 32.016 32.500 0.008 0.000 0.718 79 K HN 0.078 nan 8.250 nan 0.000 0.442 80 T N -0.305 114.268 114.554 0.031 0.000 2.737 80 T HA -0.154 4.196 4.350 0.001 0.000 0.265 80 T C 1.469 176.199 174.700 0.050 0.000 1.038 80 T CA 1.671 63.788 62.100 0.029 0.000 1.144 80 T CB -0.601 68.283 68.868 0.027 0.000 0.866 80 T HN 0.480 nan 8.240 nan 0.000 0.434 81 H N 1.685 120.746 119.070 -0.015 0.000 2.319 81 H HA -0.080 4.477 4.556 0.001 0.000 0.297 81 H C 2.110 177.432 175.328 -0.010 0.000 1.097 81 H CA 2.076 58.116 56.048 -0.013 0.000 1.285 81 H CB -0.308 29.446 29.762 -0.013 0.000 1.368 81 H HN 0.460 nan 8.280 nan 0.000 0.495 82 E N 0.021 120.097 120.200 -0.208 0.000 2.085 82 E HA -0.151 4.199 4.350 0.001 0.000 0.194 82 E C 2.521 179.033 176.600 -0.147 0.000 0.994 82 E CA 1.264 57.525 56.400 -0.231 0.000 0.801 82 E CB -0.116 29.521 29.700 -0.104 0.000 0.743 82 E HN 0.462 nan 8.360 nan 0.000 0.453 83 L N 0.889 122.064 121.223 -0.080 0.000 2.046 83 L HA -0.205 4.136 4.340 0.001 0.000 0.208 83 L C 2.435 179.272 176.870 -0.056 0.000 1.077 83 L CA 0.969 55.777 54.840 -0.054 0.000 0.747 83 L CB -0.353 41.688 42.059 -0.029 0.000 0.896 83 L HN 0.063 nan 8.230 nan 0.000 0.432 84 K N 0.245 120.612 120.400 -0.055 0.000 2.057 84 K HA -0.186 4.135 4.320 0.001 0.000 0.207 84 K C 1.895 178.459 176.600 -0.060 0.000 1.049 84 K CA 1.333 57.597 56.287 -0.037 0.000 0.931 84 K CB -0.257 32.245 32.500 0.003 0.000 0.714 84 K HN 0.435 nan 8.250 nan 0.000 0.440 85 E N 0.533 120.658 120.200 -0.125 0.000 2.118 85 E HA -0.157 4.193 4.350 0.001 0.000 0.195 85 E C 2.072 178.626 176.600 -0.077 0.000 0.992 85 E CA 1.140 57.466 56.400 -0.122 0.000 0.804 85 E CB -0.041 29.530 29.700 -0.215 0.000 0.741 85 E HN 0.006 nan 8.360 nan 0.000 0.458 86 V N 1.492 121.362 119.914 -0.073 0.000 2.307 86 V HA -0.252 3.869 4.120 0.001 0.000 0.245 86 V C 2.370 178.443 176.094 -0.035 0.000 1.045 86 V CA 1.353 63.623 62.300 -0.049 0.000 1.024 86 V CB -0.414 31.382 31.823 -0.044 0.000 0.651 86 V HN 0.285 nan 8.190 nan 0.000 0.449 87 L N 0.203 121.407 121.223 -0.033 0.000 2.012 87 L HA -0.223 4.118 4.340 0.001 0.000 0.210 87 L C 2.541 179.400 176.870 -0.018 0.000 1.073 87 L CA 1.807 56.634 54.840 -0.022 0.000 0.748 87 L CB -0.617 41.430 42.059 -0.019 0.000 0.891 87 L HN 0.423 nan 8.230 nan 0.000 0.431 88 N N 0.074 118.762 118.700 -0.020 0.000 2.120 88 N HA -0.178 4.562 4.740 0.001 0.000 0.188 88 N C 1.694 177.196 175.510 -0.013 0.000 1.024 88 N CA 1.180 54.222 53.050 -0.013 0.000 0.852 88 N CB -0.168 38.313 38.487 -0.010 0.000 1.003 88 N HN 0.318 nan 8.380 nan 0.000 0.424 89 K N 0.387 120.776 120.400 -0.019 0.000 2.147 89 K HA -0.006 4.314 4.320 0.001 0.000 0.205 89 K C 0.804 177.396 176.600 -0.013 0.000 1.049 89 K CA 0.378 56.656 56.287 -0.016 0.000 0.936 89 K CB -0.009 32.479 32.500 -0.021 0.000 0.722 89 K HN -0.025 nan 8.250 nan 0.000 0.446 90 V N 0.000 119.905 119.914 -0.014 0.000 2.409 90 V HA 0.000 4.121 4.120 0.001 0.000 0.244 90 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 90 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556