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 1o9y_1_B DATA FIRST_RESID 11 DATA SEQUENCE ALDSLALDLT LRCGELRLTL AELRRLDAGT ILEVTGISPG HATLCHGEQV DATA SEQUENCE VAEGELVDVE GRLGLQITRL V 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 11 A HA 0.000 nan 4.320 nan 0.000 0.000 11 A C 0.000 177.577 177.584 -0.012 0.000 0.000 11 A CA 0.000 52.029 52.037 -0.013 0.000 0.000 11 A CB 0.000 18.993 19.000 -0.012 0.000 0.000 12 L N 1.514 122.728 121.223 -0.015 0.000 2.845 12 L HA 0.456 4.796 4.340 0.000 0.000 0.256 12 L C 0.046 176.907 176.870 -0.016 0.000 0.968 12 L CA -0.178 54.655 54.840 -0.013 0.000 0.944 12 L CB 1.514 43.567 42.059 -0.009 0.000 1.494 12 L HN 0.683 nan 8.230 nan 0.000 0.419 13 D N 1.045 121.436 120.400 -0.014 0.000 2.265 13 D HA -0.019 4.621 4.640 0.000 0.000 0.208 13 D C 1.693 177.985 176.300 -0.015 0.000 0.977 13 D CA 1.774 55.765 54.000 -0.015 0.000 0.871 13 D CB 0.318 41.111 40.800 -0.012 0.000 0.925 13 D HN 0.750 nan 8.370 nan 0.000 0.485 14 S N -0.212 115.481 115.700 -0.012 0.000 2.603 14 S HA 0.085 4.555 4.470 0.000 0.000 0.220 14 S C 0.867 175.460 174.600 -0.010 0.000 0.967 14 S CA -0.185 58.009 58.200 -0.010 0.000 0.920 14 S CB -0.242 62.955 63.200 -0.007 0.000 0.773 14 S HN 0.089 nan 8.310 nan 0.000 0.529 15 L N 2.397 123.610 121.223 -0.015 0.000 2.462 15 L HA 0.497 4.837 4.340 0.000 0.000 0.272 15 L C 0.211 177.070 176.870 -0.019 0.000 1.166 15 L CA -0.264 54.566 54.840 -0.017 0.000 0.880 15 L CB 0.893 42.937 42.059 -0.026 0.000 1.142 15 L HN 0.184 nan 8.230 nan 0.000 0.473 16 A N 7.084 129.899 122.820 -0.008 0.000 2.249 16 A HA 0.591 4.911 4.320 0.000 0.000 0.314 16 A C -0.726 176.865 177.584 0.012 0.000 1.290 16 A CA -0.566 51.471 52.037 0.000 0.000 0.893 16 A CB -0.036 18.968 19.000 0.007 0.000 1.165 16 A HN 0.702 nan 8.150 nan 0.000 0.530 17 L N 2.713 123.940 121.223 0.008 0.000 2.275 17 L HA 0.312 4.652 4.340 0.000 0.000 0.288 17 L C -0.596 176.335 176.870 0.101 0.000 1.046 17 L CA -0.797 54.071 54.840 0.047 0.000 0.805 17 L CB 1.295 43.327 42.059 -0.045 0.000 1.193 17 L HN 0.540 nan 8.230 nan 0.000 0.426 18 D N 5.001 125.491 120.400 0.149 0.000 2.325 18 D HA 0.421 5.061 4.640 0.000 0.000 0.251 18 D C -0.275 176.093 176.300 0.115 0.000 1.196 18 D CA 0.192 54.248 54.000 0.094 0.000 0.866 18 D CB 1.221 42.051 40.800 0.051 0.000 1.101 18 D HN 0.248 nan 8.370 nan 0.000 0.476 19 L N 1.551 122.818 121.223 0.074 0.000 2.330 19 L HA 0.547 4.887 4.340 0.000 0.000 0.271 19 L C 0.794 177.676 176.870 0.021 0.000 1.013 19 L CA -0.777 54.100 54.840 0.063 0.000 0.816 19 L CB 2.021 44.117 42.059 0.062 0.000 1.287 19 L HN 0.282 nan 8.230 nan 0.000 0.435 20 T N -0.836 113.723 114.554 0.009 0.000 2.916 20 T HA 0.702 5.052 4.350 0.000 0.000 0.292 20 T C -0.797 173.901 174.700 -0.005 0.000 1.055 20 T CA -0.799 61.299 62.100 -0.004 0.000 1.009 20 T CB 1.649 70.509 68.868 -0.015 0.000 1.118 20 T HN 0.176 nan 8.240 nan 0.000 0.497 21 L N 2.070 123.288 121.223 -0.010 0.000 2.257 21 L HA 0.519 4.859 4.340 0.000 0.000 0.290 21 L C 0.634 177.498 176.870 -0.011 0.000 1.044 21 L CA -0.347 54.484 54.840 -0.016 0.000 0.810 21 L CB 0.975 43.020 42.059 -0.022 0.000 1.193 21 L HN 0.660 nan 8.230 nan 0.000 0.425 22 R N 3.265 123.760 120.500 -0.008 0.000 2.207 22 R HA 0.352 4.692 4.340 0.000 0.000 0.334 22 R C -0.046 176.260 176.300 0.010 0.000 1.013 22 R CA -0.338 55.764 56.100 0.003 0.000 0.858 22 R CB 0.421 30.727 30.300 0.010 0.000 1.094 22 R HN 0.884 nan 8.270 nan 0.000 0.457 23 C N 2.077 121.385 119.300 0.014 0.000 2.638 23 C HA 0.736 5.196 4.460 0.000 0.000 0.282 23 C C 0.373 175.384 174.990 0.035 0.000 1.473 23 C CA -0.245 58.788 59.018 0.026 0.000 1.781 23 C CB -0.854 26.894 27.740 0.013 0.000 2.780 23 C HN 0.901 nan 8.230 nan 0.000 0.531 24 G N 0.348 109.168 108.800 0.034 0.000 2.337 24 G HA2 0.383 4.343 3.960 0.000 0.000 0.310 24 G HA3 0.383 4.343 3.960 0.000 0.000 0.310 24 G C -1.902 173.010 174.900 0.019 0.000 1.534 24 G CA -0.655 44.462 45.100 0.028 0.000 0.982 24 G HN 0.357 nan 8.290 nan 0.000 0.672 25 E N -0.666 119.544 120.200 0.016 0.000 2.314 25 E HA 0.706 5.056 4.350 0.000 0.000 0.272 25 E C -0.502 176.102 176.600 0.008 0.000 0.884 25 E CA -0.908 55.499 56.400 0.011 0.000 0.753 25 E CB 2.812 32.519 29.700 0.011 0.000 1.213 25 E HN 0.922 nan 8.360 nan 0.000 0.432 26 L N -1.059 120.168 121.223 0.005 0.000 2.568 26 L HA 0.686 5.026 4.340 0.000 0.000 0.257 26 L C -1.190 175.682 176.870 0.002 0.000 1.024 26 L CA -1.068 53.774 54.840 0.004 0.000 0.854 26 L CB 2.204 44.265 42.059 0.004 0.000 1.460 26 L HN 0.372 nan 8.230 nan 0.000 0.409 27 R N 1.584 122.085 120.500 0.002 0.000 2.437 27 R HA 0.845 5.185 4.340 0.000 0.000 0.310 27 R C -1.842 174.458 176.300 0.001 0.000 0.955 27 R CA -0.552 55.548 56.100 0.001 0.000 0.851 27 R CB 1.305 31.606 30.300 0.001 0.000 1.161 27 R HN 0.814 nan 8.270 nan 0.000 0.446 28 L N 2.631 123.854 121.223 0.000 0.000 2.388 28 L HA 0.458 4.798 4.340 0.000 0.000 0.264 28 L C 0.440 177.310 176.870 -0.000 0.000 0.998 28 L CA -1.059 53.781 54.840 0.000 0.000 0.817 28 L CB 2.330 44.389 42.059 0.000 0.000 1.338 28 L HN 0.739 nan 8.230 nan 0.000 0.414 29 T N -1.780 112.774 114.554 -0.000 0.000 2.802 29 T HA 0.087 4.437 4.350 0.000 0.000 0.305 29 T C 1.145 175.845 174.700 -0.001 0.000 1.053 29 T CA -0.553 61.547 62.100 -0.001 0.000 1.058 29 T CB 1.261 70.129 68.868 -0.000 0.000 0.988 29 T HN 0.356 nan 8.240 nan 0.000 0.539 30 L N 1.272 122.494 121.223 -0.001 0.000 2.083 30 L HA 0.075 4.415 4.340 0.000 0.000 0.209 30 L C 3.111 179.981 176.870 -0.001 0.000 1.083 30 L CA 2.225 57.065 54.840 -0.001 0.000 0.752 30 L CB -2.056 40.002 42.059 -0.001 0.000 0.899 30 L HN 1.083 nan 8.230 nan 0.000 0.433 31 A N -1.177 121.643 122.820 -0.001 0.000 1.883 31 A HA -0.287 4.033 4.320 0.000 0.000 0.217 31 A C 2.126 179.709 177.584 -0.000 0.000 1.186 31 A CA 2.000 54.037 52.037 -0.001 0.000 0.624 31 A CB -0.699 18.300 19.000 -0.000 0.000 0.822 31 A HN 0.700 nan 8.150 nan 0.000 0.444 32 E N -0.954 119.246 120.200 -0.000 0.000 2.058 32 E HA -0.216 4.134 4.350 0.000 0.000 0.194 32 E C 1.965 178.565 176.600 -0.000 0.000 0.997 32 E CA 1.358 57.758 56.400 -0.000 0.000 0.801 32 E CB -0.264 29.436 29.700 -0.000 0.000 0.746 32 E HN 0.509 nan 8.360 nan 0.000 0.450 33 L N 1.166 122.389 121.223 -0.000 0.000 2.093 33 L HA -0.137 4.203 4.340 0.000 0.000 0.208 33 L C 2.095 178.965 176.870 -0.001 0.000 1.085 33 L CA 1.636 56.476 54.840 -0.001 0.000 0.755 33 L CB -0.168 41.891 42.059 -0.001 0.000 0.904 33 L HN -0.103 nan 8.230 nan 0.000 0.435 34 R N -0.848 119.651 120.500 -0.001 0.000 2.152 34 R HA -0.086 4.254 4.340 0.000 0.000 0.232 34 R C 2.109 178.409 176.300 -0.001 0.000 1.117 34 R CA 1.423 57.522 56.100 -0.001 0.000 0.981 34 R CB -0.157 30.142 30.300 -0.001 0.000 0.870 34 R HN 0.337 nan 8.270 nan 0.000 0.451 35 R N -0.148 120.352 120.500 -0.000 0.000 2.300 35 R HA 0.168 4.508 4.340 0.000 0.000 0.199 35 R C -0.013 176.287 176.300 -0.000 0.000 0.920 35 R CA -0.115 55.985 56.100 -0.000 0.000 1.046 35 R CB 0.262 30.562 30.300 -0.000 0.000 0.984 35 R HN 0.078 nan 8.270 nan 0.000 0.493 36 L N 1.824 123.047 121.223 -0.000 0.000 2.490 36 L HA 0.011 4.351 4.340 0.000 0.000 0.274 36 L C -0.075 176.795 176.870 -0.000 0.000 1.201 36 L CA 0.598 55.438 54.840 -0.000 0.000 0.869 36 L CB 0.337 42.396 42.059 -0.000 0.000 1.123 36 L HN 0.039 nan 8.230 nan 0.000 0.484 37 D N 1.779 122.179 120.400 0.000 0.000 2.340 37 D HA 0.411 5.051 4.640 0.000 0.000 0.240 37 D C -0.178 176.122 176.300 0.000 0.000 1.001 37 D CA -0.387 53.612 54.000 0.000 0.000 0.888 37 D CB 2.074 42.874 40.800 0.000 0.000 1.310 37 D HN 0.564 nan 8.370 nan 0.000 0.474 38 A N 0.250 123.070 122.820 0.000 0.000 2.565 38 A HA 0.406 4.726 4.320 0.000 0.000 0.237 38 A C 1.369 178.953 177.584 0.000 0.000 1.053 38 A CA 1.120 53.157 52.037 0.000 0.000 0.755 38 A CB -0.234 18.766 19.000 0.000 0.000 0.980 38 A HN 0.875 nan 8.150 nan 0.000 0.506 39 G N 1.281 110.081 108.800 0.001 0.000 2.234 39 G HA2 -0.186 3.774 3.960 0.000 0.000 0.235 39 G HA3 -0.186 3.774 3.960 0.000 0.000 0.235 39 G C 0.615 175.515 174.900 0.001 0.000 0.997 39 G CA 0.973 46.073 45.100 0.001 0.000 0.623 39 G HN 2.099 nan 8.290 nan 0.000 0.514 40 T N -0.340 114.215 114.554 0.001 0.000 2.904 40 T HA 0.694 5.044 4.350 0.000 0.000 0.290 40 T C 0.292 174.993 174.700 0.001 0.000 1.018 40 T CA -0.400 61.700 62.100 0.001 0.000 1.075 40 T CB 2.142 71.010 68.868 0.001 0.000 0.986 40 T HN 0.507 nan 8.240 nan 0.000 0.523 41 I N 1.881 122.452 120.570 0.001 0.000 2.378 41 I HA 0.346 4.516 4.170 0.000 0.000 0.291 41 I C -0.239 175.879 176.117 0.002 0.000 0.992 41 I CA -1.000 60.301 61.300 0.002 0.000 1.154 41 I CB 1.529 39.530 38.000 0.002 0.000 1.315 41 I HN 0.447 nan 8.210 nan 0.000 0.448 42 L N 6.023 127.248 121.223 0.002 0.000 2.289 42 L HA 0.408 4.748 4.340 0.000 0.000 0.285 42 L C 0.244 177.116 176.870 0.003 0.000 1.049 42 L CA -0.404 54.438 54.840 0.002 0.000 0.804 42 L CB 1.318 43.378 42.059 0.002 0.000 1.195 42 L HN 0.620 nan 8.230 nan 0.000 0.428 43 E N 2.812 123.014 120.200 0.003 0.000 2.249 43 E HA 0.356 4.706 4.350 0.000 0.000 0.280 43 E C -1.362 175.240 176.600 0.004 0.000 1.016 43 E CA -0.594 55.808 56.400 0.003 0.000 0.830 43 E CB 1.646 31.347 29.700 0.002 0.000 1.081 43 E HN 0.333 nan 8.360 nan 0.000 0.395 44 V N 5.347 125.264 119.914 0.005 0.000 2.320 44 V HA 0.127 4.247 4.120 0.000 0.000 0.268 44 V C 0.200 176.298 176.094 0.006 0.000 1.021 44 V CA -0.672 61.632 62.300 0.007 0.000 0.813 44 V CB 0.634 32.462 31.823 0.009 0.000 1.054 44 V HN 0.840 nan 8.190 nan 0.000 0.444 45 T N -0.159 114.398 114.554 0.004 0.000 2.813 45 T HA 0.539 4.889 4.350 0.000 0.000 0.297 45 T C 1.273 175.974 174.700 0.001 0.000 1.036 45 T CA 0.495 62.596 62.100 0.001 0.000 1.044 45 T CB 1.420 70.287 68.868 -0.001 0.000 0.993 45 T HN 1.582 nan 8.240 nan 0.000 0.535 46 G N 0.042 108.839 108.800 -0.004 0.000 2.157 46 G HA2 -0.176 3.784 3.960 0.000 0.000 0.239 46 G HA3 -0.176 3.784 3.960 0.000 0.000 0.239 46 G C -0.202 174.691 174.900 -0.012 0.000 0.982 46 G CA 0.115 45.210 45.100 -0.009 0.000 0.650 46 G HN 1.077 nan 8.290 nan 0.000 0.527 47 I N 0.620 121.186 120.570 -0.007 0.000 2.656 47 I HA 0.646 4.816 4.170 0.000 0.000 0.292 47 I C 0.218 176.332 176.117 -0.005 0.000 1.144 47 I CA -0.693 60.604 61.300 -0.005 0.000 1.038 47 I CB 2.020 40.041 38.000 0.034 0.000 1.244 47 I HN 0.139 nan 8.210 nan 0.000 0.420 48 S N 7.762 123.447 115.700 -0.024 0.000 2.510 48 S HA 0.410 4.880 4.470 0.000 0.000 0.279 48 S C -2.355 172.275 174.600 0.050 0.000 1.284 48 S CA -0.919 57.280 58.200 -0.002 0.000 1.059 48 S CB 0.363 63.543 63.200 -0.034 0.000 0.901 48 S HN 0.329 nan 8.310 nan 0.000 0.491 49 P HA 0.229 nan 4.420 nan 0.000 0.264 49 P C 0.974 178.307 177.300 0.055 0.000 1.193 49 P CA 0.915 64.040 63.100 0.042 0.000 0.763 49 P CB 0.313 32.028 31.700 0.025 0.000 0.810 50 G N 1.461 110.293 108.800 0.054 0.000 2.268 50 G HA2 -0.258 3.702 3.960 0.000 0.000 0.240 50 G HA3 -0.258 3.702 3.960 0.000 0.000 0.240 50 G C 0.276 175.212 174.900 0.059 0.000 1.010 50 G CA 0.084 45.212 45.100 0.046 0.000 0.618 50 G HN 0.737 nan 8.290 nan 0.000 0.516 51 H N 1.387 120.458 119.070 0.002 0.000 2.815 51 H HA 0.629 5.185 4.556 -0.000 0.000 0.350 51 H C 0.348 175.677 175.328 0.003 0.000 1.080 51 H CA 1.240 57.289 56.048 0.002 0.000 1.433 51 H CB 0.974 30.738 29.762 0.002 0.000 1.432 51 H HN 0.856 nan 8.280 nan 0.000 0.592 52 A N 3.100 125.676 122.820 -0.407 0.000 2.515 52 A HA 0.511 4.831 4.320 0.000 0.000 0.298 52 A C -0.589 176.834 177.584 -0.268 0.000 1.059 52 A CA -0.342 51.573 52.037 -0.203 0.000 0.698 52 A CB 1.033 19.960 19.000 -0.122 0.000 1.289 52 A HN 0.809 nan 8.150 nan 0.000 0.404 53 T N -0.371 114.134 114.554 -0.081 0.000 2.859 53 T HA 0.601 4.951 4.350 0.000 0.000 0.281 53 T C -0.458 174.224 174.700 -0.031 0.000 1.005 53 T CA -0.539 61.536 62.100 -0.042 0.000 1.025 53 T CB 1.121 70.007 68.868 0.031 0.000 0.977 53 T HN 0.884 nan 8.240 nan 0.000 0.458 54 L N 2.866 124.075 121.223 -0.024 0.000 2.265 54 L HA 0.600 4.940 4.340 0.000 0.000 0.288 54 L C -0.845 176.036 176.870 0.017 0.000 1.058 54 L CA -0.219 54.616 54.840 -0.007 0.000 0.809 54 L CB -0.046 42.008 42.059 -0.010 0.000 1.179 54 L HN 0.976 nan 8.230 nan 0.000 0.429 55 C N 4.099 123.414 119.300 0.025 0.000 2.507 55 C HA 0.422 4.882 4.460 0.000 0.000 0.319 55 C C -0.445 174.590 174.990 0.075 0.000 1.208 55 C CA -0.861 58.181 59.018 0.041 0.000 1.619 55 C CB 1.258 29.008 27.740 0.016 0.000 2.230 55 C HN 0.732 nan 8.230 nan 0.000 0.492 56 H N 1.382 120.451 119.070 -0.002 0.000 2.581 56 H HA 0.444 5.000 4.556 0.000 0.000 0.308 56 H C 0.844 176.172 175.328 -0.000 0.000 1.040 56 H CA 1.233 57.280 56.048 -0.001 0.000 1.231 56 H CB 0.816 30.577 29.762 -0.001 0.000 1.396 56 H HN 1.037 nan 8.280 nan 0.000 0.467 57 G N 5.340 113.949 108.800 -0.318 0.000 2.634 57 G HA2 -0.398 3.562 3.960 0.000 0.000 0.318 57 G HA3 -0.398 3.562 3.960 0.000 0.000 0.318 57 G C 0.697 175.556 174.900 -0.069 0.000 1.207 57 G CA 0.922 45.908 45.100 -0.191 0.000 0.987 57 G HN 0.581 nan 8.290 nan 0.000 0.547 58 E N 1.448 121.629 120.200 -0.032 0.000 2.501 58 E HA 0.328 4.678 4.350 0.000 0.000 0.200 58 E C 0.725 177.335 176.600 0.017 0.000 1.016 58 E CA 0.106 56.503 56.400 -0.005 0.000 0.921 58 E CB 0.375 30.072 29.700 -0.005 0.000 1.034 58 E HN 0.501 nan 8.360 nan 0.000 0.468 59 Q N 0.298 120.120 119.800 0.036 0.000 2.290 59 Q HA 0.334 4.674 4.340 0.000 0.000 0.259 59 Q C -0.796 175.237 176.000 0.054 0.000 0.941 59 Q CA -0.704 55.130 55.803 0.052 0.000 0.912 59 Q CB 2.427 31.211 28.738 0.076 0.000 1.244 59 Q HN -0.029 nan 8.270 nan 0.000 0.441 60 V N 3.646 123.584 119.914 0.040 0.000 2.508 60 V HA -0.002 4.118 4.120 0.000 0.000 0.281 60 V C 1.039 177.154 176.094 0.036 0.000 1.041 60 V CA 0.204 62.526 62.300 0.037 0.000 1.016 60 V CB 0.943 32.787 31.823 0.035 0.000 0.984 60 V HN 0.794 nan 8.190 nan 0.000 0.478 61 V N 1.858 121.793 119.914 0.034 0.000 3.523 61 V HA 0.778 4.898 4.120 0.000 0.000 0.255 61 V C 0.560 176.662 176.094 0.014 0.000 1.226 61 V CA 0.753 63.067 62.300 0.023 0.000 1.092 61 V CB 0.154 31.990 31.823 0.022 0.000 0.817 61 V HN 0.966 nan 8.190 nan 0.000 0.458 62 A N -0.426 122.402 122.820 0.013 0.000 2.610 62 A HA 0.798 5.118 4.320 0.000 0.000 0.291 62 A C -1.220 176.362 177.584 -0.003 0.000 1.086 62 A CA -0.663 51.377 52.037 0.005 0.000 0.677 62 A CB 1.565 20.562 19.000 -0.005 0.000 1.278 62 A HN 0.351 nan 8.150 nan 0.000 0.414 63 E N -0.771 119.426 120.200 -0.006 0.000 2.277 63 E HA 0.701 5.051 4.350 0.000 0.000 0.266 63 E C 0.005 176.545 176.600 -0.100 0.000 0.901 63 E CA -0.385 55.990 56.400 -0.041 0.000 0.782 63 E CB 2.517 32.269 29.700 0.087 0.000 1.228 63 E HN 1.193 nan 8.360 nan 0.000 0.424 64 G N 0.973 109.611 108.800 -0.269 0.000 2.554 64 G HA2 0.314 4.274 3.960 0.000 0.000 0.306 64 G HA3 0.314 4.274 3.960 0.000 0.000 0.306 64 G C -1.451 173.274 174.900 -0.291 0.000 1.320 64 G CA -0.639 44.342 45.100 -0.199 0.000 0.800 64 G HN 0.287 nan 8.290 nan 0.000 0.481 65 E N 0.192 120.321 120.200 -0.120 0.000 2.195 65 E HA 0.439 4.789 4.350 0.000 0.000 0.271 65 E C -0.289 176.279 176.600 -0.054 0.000 0.923 65 E CA -0.672 55.688 56.400 -0.068 0.000 0.790 65 E CB 2.294 31.997 29.700 0.004 0.000 1.155 65 E HN 0.386 nan 8.360 nan 0.000 0.402 66 L N 2.349 123.548 121.223 -0.040 0.000 2.418 66 L HA 0.185 4.525 4.340 0.000 0.000 0.274 66 L C 0.252 177.115 176.870 -0.012 0.000 1.135 66 L CA -0.528 54.297 54.840 -0.026 0.000 0.870 66 L CB 0.162 42.211 42.059 -0.017 0.000 1.154 66 L HN 0.228 nan 8.230 nan 0.000 0.462 67 V N -0.476 119.431 119.914 -0.012 0.000 2.769 67 V HA 0.482 4.602 4.120 0.000 0.000 0.312 67 V C -0.566 175.526 176.094 -0.005 0.000 1.061 67 V CA -0.939 61.358 62.300 -0.006 0.000 0.931 67 V CB 2.303 34.123 31.823 -0.006 0.000 1.010 67 V HN 0.635 nan 8.190 nan 0.000 0.433 68 D N 2.432 122.831 120.400 -0.002 0.000 2.317 68 D HA 0.426 5.066 4.640 0.000 0.000 0.234 68 D C -0.981 175.318 176.300 -0.001 0.000 1.112 68 D CA -0.077 53.922 54.000 -0.002 0.000 0.840 68 D CB 1.861 42.661 40.800 -0.000 0.000 1.078 68 D HN 0.487 nan 8.370 nan 0.000 0.486 69 V N 4.641 124.554 119.914 -0.002 0.000 2.304 69 V HA 0.150 4.270 4.120 0.000 0.000 0.278 69 V C 0.345 176.438 176.094 -0.001 0.000 1.018 69 V CA -0.647 61.651 62.300 -0.002 0.000 0.814 69 V CB 0.760 32.581 31.823 -0.003 0.000 1.021 69 V HN 0.712 nan 8.190 nan 0.000 0.440 70 E N 3.656 123.855 120.200 -0.001 0.000 2.360 70 E HA -0.283 4.067 4.350 0.000 0.000 0.238 70 E C 1.330 177.930 176.600 -0.001 0.000 1.186 70 E CA 0.775 57.175 56.400 -0.001 0.000 0.719 70 E CB -1.188 28.512 29.700 -0.001 0.000 1.236 70 E HN 1.411 nan 8.360 nan 0.000 0.386 71 G N -0.509 108.291 108.800 -0.001 0.000 2.217 71 G HA2 -0.369 3.591 3.960 0.000 0.000 0.246 71 G HA3 -0.369 3.591 3.960 0.000 0.000 0.246 71 G C 0.238 175.138 174.900 -0.001 0.000 0.990 71 G CA 0.380 45.480 45.100 -0.001 0.000 0.627 71 G HN 0.290 nan 8.290 nan 0.000 0.522 72 R N -0.331 120.168 120.500 -0.002 0.000 2.474 72 R HA 0.659 4.999 4.340 0.000 0.000 0.295 72 R C -0.243 176.055 176.300 -0.003 0.000 0.980 72 R CA -0.986 55.112 56.100 -0.002 0.000 0.934 72 R CB 1.786 32.084 30.300 -0.002 0.000 1.101 72 R HN 0.165 nan 8.270 nan 0.000 0.469 73 L N 1.600 122.821 121.223 -0.004 0.000 2.410 73 L HA 0.373 4.713 4.340 0.000 0.000 0.273 73 L C 0.066 176.931 176.870 -0.007 0.000 1.152 73 L CA 0.792 55.629 54.840 -0.006 0.000 0.855 73 L CB 1.004 43.059 42.059 -0.006 0.000 1.129 73 L HN 0.784 nan 8.230 nan 0.000 0.463 74 G N 4.434 113.228 108.800 -0.009 0.000 2.605 74 G HA2 0.571 4.531 3.960 0.000 0.000 0.296 74 G HA3 0.571 4.531 3.960 0.000 0.000 0.296 74 G C -2.027 172.862 174.900 -0.018 0.000 1.304 74 G CA -0.691 44.402 45.100 -0.012 0.000 0.941 74 G HN 0.645 nan 8.290 nan 0.000 0.475 75 L N 0.331 121.541 121.223 -0.022 0.000 2.316 75 L HA 0.547 4.887 4.340 0.000 0.000 0.280 75 L C 0.059 176.911 176.870 -0.030 0.000 1.006 75 L CA -0.684 54.136 54.840 -0.034 0.000 0.836 75 L CB 1.764 43.798 42.059 -0.041 0.000 1.221 75 L HN 0.580 nan 8.230 nan 0.000 0.418 76 Q N 4.917 124.699 119.800 -0.030 0.000 2.314 76 Q HA 0.342 4.682 4.340 0.000 0.000 0.257 76 Q C -0.625 175.359 176.000 -0.027 0.000 0.975 76 Q CA -0.534 55.256 55.803 -0.021 0.000 0.933 76 Q CB 0.678 29.409 28.738 -0.012 0.000 1.195 76 Q HN 0.602 nan 8.270 nan 0.000 0.426 77 I N 4.684 125.241 120.570 -0.021 0.000 2.533 77 I HA -0.038 4.132 4.170 0.000 0.000 0.284 77 I C 1.352 177.465 176.117 -0.007 0.000 1.109 77 I CA 0.559 61.847 61.300 -0.020 0.000 1.412 77 I CB 0.629 38.621 38.000 -0.013 0.000 1.396 77 I HN 0.894 nan 8.210 nan 0.000 0.543 78 T N 3.792 118.345 114.554 -0.001 0.000 3.056 78 T HA 0.178 4.528 4.350 0.000 0.000 0.241 78 T C 0.918 175.634 174.700 0.027 0.000 1.006 78 T CA -0.116 61.998 62.100 0.023 0.000 1.115 78 T CB 0.541 69.441 68.868 0.052 0.000 0.939 78 T HN 0.511 nan 8.240 nan 0.000 0.462 79 R N 0.466 120.982 120.500 0.027 0.000 2.533 79 R HA 0.612 4.952 4.340 0.000 0.000 0.288 79 R C -1.848 174.463 176.300 0.018 0.000 1.039 79 R CA -0.536 55.580 56.100 0.027 0.000 0.909 79 R CB 2.179 32.505 30.300 0.042 0.000 1.195 79 R HN 0.193 nan 8.270 nan 0.000 0.438 80 L N 4.888 126.119 121.223 0.012 0.000 2.350 80 L HA 0.543 4.883 4.340 0.000 0.000 0.275 80 L C -0.055 176.822 176.870 0.012 0.000 1.099 80 L CA -0.196 54.650 54.840 0.009 0.000 0.808 80 L CB 1.436 43.498 42.059 0.004 0.000 1.149 80 L HN 0.557 nan 8.230 nan 0.000 0.442 81 V N 0.000 119.921 119.914 0.012 0.000 0.000 81 V HA 0.000 4.120 4.120 0.000 0.000 0.000 81 V CA 0.000 62.308 62.300 0.014 0.000 0.000 81 V CB 0.000 31.834 31.823 0.019 0.000 0.000 81 V HN 0.000 nan 8.190 nan 0.000 0.000