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 3lel_1_P DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.624 176.600 0.039 0.000 0.988 16 K CA 0.000 56.300 56.287 0.022 0.000 0.838 16 K CB 0.000 32.520 32.500 0.034 0.000 1.064 17 R N 1.505 122.015 120.500 0.018 0.000 2.480 17 R HA 0.037 4.377 4.340 0.000 0.000 0.303 17 R C -0.208 176.106 176.300 0.023 0.000 0.985 17 R CA 0.924 57.042 56.100 0.030 0.000 1.051 17 R CB -0.163 30.143 30.300 0.010 0.000 0.935 17 R HN 0.186 nan 8.270 nan 0.000 0.410 18 H N 3.500 122.571 119.070 0.001 0.000 3.892 18 H HA 0.516 5.072 4.556 0.000 0.000 0.288 18 H C -0.296 175.033 175.328 0.001 0.000 1.526 18 H CA -0.171 55.878 56.048 0.001 0.000 1.387 18 H CB 0.846 30.609 29.762 0.001 0.000 0.780 18 H HN 0.538 nan 8.280 nan 0.000 0.713 19 R N 1.093 121.796 120.500 0.338 0.000 1.761 19 R HA -0.118 4.222 4.340 0.000 0.000 0.392 19 R C -0.410 175.984 176.300 0.156 0.000 1.218 19 R CA 0.321 56.523 56.100 0.170 0.000 0.940 19 R CB -0.668 29.683 30.300 0.085 0.000 2.917 19 R HN 0.484 nan 8.270 nan 0.000 0.491 20 K N 1.799 122.295 120.400 0.159 0.000 2.180 20 K HA 0.302 4.622 4.320 0.000 0.000 0.251 20 K C 0.033 176.665 176.600 0.053 0.000 1.014 20 K CA -0.467 55.878 56.287 0.097 0.000 0.913 20 K CB 0.804 33.358 32.500 0.091 0.000 1.008 20 K HN 0.264 nan 8.250 nan 0.000 0.490 21 V N 4.322 124.258 119.914 0.036 0.000 2.521 21 V HA 0.114 4.234 4.120 0.000 0.000 0.286 21 V C 0.312 176.419 176.094 0.021 0.000 1.034 21 V CA -0.290 62.024 62.300 0.024 0.000 1.045 21 V CB 0.377 32.210 31.823 0.017 0.000 0.974 21 V HN 0.579 nan 8.190 nan 0.000 0.480 22 L N 7.341 128.575 121.223 0.018 0.000 2.265 22 L HA 0.699 5.039 4.340 0.000 0.000 0.288 22 L C 0.315 177.192 176.870 0.012 0.000 1.058 22 L CA -0.073 54.775 54.840 0.014 0.000 0.809 22 L CB 0.733 42.799 42.059 0.013 0.000 1.179 22 L HN 0.859 nan 8.230 nan 0.000 0.429 23 R N 1.664 122.170 120.500 0.011 0.000 2.644 23 R HA 0.307 4.647 4.340 0.000 0.000 0.257 23 R C -0.755 175.551 176.300 0.010 0.000 1.082 23 R CA -0.835 55.271 56.100 0.010 0.000 0.927 23 R CB 0.947 31.253 30.300 0.010 0.000 1.258 23 R HN 0.453 nan 8.270 nan 0.000 0.459 24 D N 0.481 120.887 120.400 0.011 0.000 3.077 24 D HA -0.163 4.477 4.640 0.000 0.000 0.212 24 D C -0.035 176.272 176.300 0.012 0.000 1.125 24 D CA 1.607 55.614 54.000 0.011 0.000 0.970 24 D CB -0.634 40.172 40.800 0.010 0.000 1.110 24 D HN 0.754 nan 8.370 nan 0.000 0.419 25 N N 0.024 118.731 118.700 0.012 0.000 2.519 25 N HA -0.129 4.611 4.740 0.000 0.000 0.186 25 N C 1.883 177.402 175.510 0.015 0.000 1.062 25 N CA 0.869 53.927 53.050 0.012 0.000 0.910 25 N CB -0.002 38.492 38.487 0.011 0.000 0.958 25 N HN 0.469 nan 8.380 nan 0.000 0.445 26 I N 1.911 122.492 120.570 0.018 0.000 2.335 26 I HA -0.242 3.928 4.170 0.000 0.000 0.251 26 I C 1.827 177.957 176.117 0.022 0.000 1.129 26 I CA 1.425 62.739 61.300 0.023 0.000 1.402 26 I CB -0.077 37.939 38.000 0.026 0.000 1.069 26 I HN -0.002 nan 8.210 nan 0.000 0.424 27 Q N 0.270 120.080 119.800 0.017 0.000 2.488 27 Q HA 0.048 4.388 4.340 0.000 0.000 0.211 27 Q C 2.183 178.187 176.000 0.007 0.000 0.967 27 Q CA 0.977 56.787 55.803 0.012 0.000 0.926 27 Q CB -0.767 27.976 28.738 0.009 0.000 0.992 27 Q HN 0.644 nan 8.270 nan 0.000 0.506 28 G N 0.991 109.796 108.800 0.009 0.000 2.432 28 G HA2 -0.133 3.827 3.960 0.000 0.000 0.219 28 G HA3 -0.133 3.827 3.960 0.000 0.000 0.219 28 G C 0.827 175.731 174.900 0.007 0.000 1.135 28 G CA -0.036 45.068 45.100 0.007 0.000 0.767 28 G HN 0.239 nan 8.290 nan 0.000 0.550 29 I N 3.530 124.109 120.570 0.014 0.000 2.453 29 I HA 0.104 4.274 4.170 0.000 0.000 0.300 29 I C 1.204 177.328 176.117 0.011 0.000 1.159 29 I CA -0.431 60.880 61.300 0.018 0.000 1.379 29 I CB -1.266 36.753 38.000 0.031 0.000 1.460 29 I HN 0.031 nan 8.210 nan 0.000 0.601 30 T N 2.130 116.680 114.554 -0.006 0.000 2.788 30 T HA 0.159 4.509 4.350 0.000 0.000 0.287 30 T C 1.243 175.908 174.700 -0.058 0.000 1.007 30 T CA -0.572 61.508 62.100 -0.034 0.000 1.005 30 T CB 1.834 70.677 68.868 -0.042 0.000 1.012 30 T HN 0.647 nan 8.240 nan 0.000 0.530 31 K N 0.773 121.083 120.400 -0.150 0.000 2.026 31 K HA -0.038 4.282 4.320 0.000 0.000 0.208 31 K C -0.834 175.608 176.600 -0.262 0.000 1.048 31 K CA 1.106 57.181 56.287 -0.354 0.000 0.929 31 K CB -1.377 30.736 32.500 -0.645 0.000 0.713 31 K HN 0.411 nan 8.250 nan 0.000 0.439 32 P HA -0.123 nan 4.420 nan 0.000 0.216 32 P C 0.931 178.213 177.300 -0.030 0.000 1.150 32 P CA 1.843 64.888 63.100 -0.092 0.000 0.837 32 P CB -0.060 31.597 31.700 -0.071 0.000 0.786 33 A N -0.663 122.144 122.820 -0.021 0.000 1.854 33 A HA -0.148 4.172 4.320 0.000 0.000 0.214 33 A C 2.216 179.819 177.584 0.032 0.000 1.192 33 A CA 1.253 53.293 52.037 0.006 0.000 0.611 33 A CB -1.587 17.416 19.000 0.004 0.000 0.832 33 A HN 0.064 nan 8.150 nan 0.000 0.442 34 I N -0.717 119.886 120.570 0.054 0.000 2.113 34 I HA -0.369 3.801 4.170 0.000 0.000 0.242 34 I C 2.782 178.967 176.117 0.114 0.000 1.057 34 I CA 1.994 63.355 61.300 0.101 0.000 1.314 34 I CB -0.323 37.792 38.000 0.191 0.000 1.022 34 I HN 0.375 nan 8.210 nan 0.000 0.408 35 R N 0.695 121.284 120.500 0.149 0.000 2.094 35 R HA -0.220 4.120 4.340 0.000 0.000 0.239 35 R C 2.502 178.843 176.300 0.069 0.000 1.137 35 R CA 1.822 58.008 56.100 0.142 0.000 0.943 35 R CB -0.266 30.114 30.300 0.134 0.000 0.850 35 R HN 0.305 nan 8.270 nan 0.000 0.433 36 R N 0.170 120.696 120.500 0.043 0.000 2.133 36 R HA -0.225 4.115 4.340 0.000 0.000 0.245 36 R C 2.456 178.769 176.300 0.022 0.000 1.137 36 R CA 2.229 58.344 56.100 0.026 0.000 0.947 36 R CB -0.719 29.591 30.300 0.017 0.000 0.865 36 R HN 0.261 nan 8.270 nan 0.000 0.437 37 L N -0.082 121.154 121.223 0.022 0.000 2.042 37 L HA -0.213 4.127 4.340 0.000 0.000 0.210 37 L C 2.715 179.589 176.870 0.006 0.000 1.076 37 L CA 1.536 56.382 54.840 0.010 0.000 0.749 37 L CB -0.569 41.493 42.059 0.006 0.000 0.893 37 L HN 0.280 nan 8.230 nan 0.000 0.432 38 A N -0.465 122.364 122.820 0.016 0.000 1.933 38 A HA -0.183 4.137 4.320 0.000 0.000 0.218 38 A C 2.400 179.988 177.584 0.006 0.000 1.175 38 A CA 1.286 53.327 52.037 0.007 0.000 0.628 38 A CB -0.392 18.617 19.000 0.015 0.000 0.814 38 A HN 0.246 nan 8.150 nan 0.000 0.444 39 R N -0.475 120.034 120.500 0.014 0.000 2.073 39 R HA -0.141 4.199 4.340 0.000 0.000 0.234 39 R C 2.372 178.674 176.300 0.003 0.000 1.134 39 R CA 1.737 57.843 56.100 0.010 0.000 0.952 39 R CB -0.687 29.621 30.300 0.014 0.000 0.850 39 R HN 0.724 nan 8.270 nan 0.000 0.433 40 R N 0.222 120.723 120.500 0.002 0.000 2.075 40 R HA -0.071 4.269 4.340 0.000 0.000 0.232 40 R C 2.126 178.422 176.300 -0.007 0.000 1.126 40 R CA 1.647 57.746 56.100 -0.002 0.000 0.963 40 R CB -0.565 29.733 30.300 -0.002 0.000 0.858 40 R HN 0.275 nan 8.270 nan 0.000 0.435 41 G N -0.849 107.945 108.800 -0.010 0.000 2.535 41 G HA2 -0.018 3.942 3.960 0.000 0.000 0.218 41 G HA3 -0.018 3.942 3.960 0.000 0.000 0.218 41 G C 0.908 175.800 174.900 -0.013 0.000 1.122 41 G CA 0.643 45.734 45.100 -0.016 0.000 0.769 41 G HN 0.643 nan 8.290 nan 0.000 0.549 42 G N -1.534 107.261 108.800 -0.008 0.000 2.130 42 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 42 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 42 G C 0.134 175.030 174.900 -0.007 0.000 0.999 42 G CA -0.032 45.063 45.100 -0.007 0.000 0.686 42 G HN 0.699 nan 8.290 nan 0.000 0.515 43 V N 0.652 120.562 119.914 -0.007 0.000 2.614 43 V HA 0.423 4.543 4.120 0.000 0.000 0.291 43 V C 1.515 177.608 176.094 -0.001 0.000 1.049 43 V CA 0.987 63.282 62.300 -0.008 0.000 1.038 43 V CB 1.649 33.465 31.823 -0.013 0.000 0.980 43 V HN 0.466 nan 8.190 nan 0.000 0.481 44 K N 3.952 124.351 120.400 -0.002 0.000 2.262 44 K HA 0.244 4.564 4.320 0.000 0.000 0.200 44 K C 0.952 177.557 176.600 0.007 0.000 1.058 44 K CA 0.047 56.336 56.287 0.003 0.000 0.974 44 K CB 0.476 32.977 32.500 0.001 0.000 0.910 44 K HN 0.574 nan 8.250 nan 0.000 0.484 45 R N 0.841 121.341 120.500 0.000 0.000 2.561 45 R HA 0.465 4.805 4.340 0.000 0.000 0.297 45 R C -1.488 174.804 176.300 -0.014 0.000 0.969 45 R CA -0.497 55.604 56.100 0.002 0.000 0.879 45 R CB 1.449 31.749 30.300 -0.001 0.000 1.178 45 R HN 0.092 nan 8.270 nan 0.000 0.445 46 I N 2.467 123.029 120.570 -0.012 0.000 2.447 46 I HA 0.167 4.337 4.170 0.000 0.000 0.287 46 I C -0.021 176.037 176.117 -0.097 0.000 1.023 46 I CA -0.604 60.655 61.300 -0.069 0.000 1.083 46 I CB 2.102 40.066 38.000 -0.061 0.000 1.245 46 I HN 0.577 nan 8.210 nan 0.000 0.434 47 S N 4.142 119.763 115.700 -0.132 0.000 2.537 47 S HA 0.096 4.566 4.470 0.000 0.000 0.286 47 S C 1.507 175.981 174.600 -0.210 0.000 1.299 47 S CA 0.209 58.336 58.200 -0.122 0.000 1.067 47 S CB 1.182 64.320 63.200 -0.104 0.000 0.864 47 S HN 0.864 nan 8.310 nan 0.000 0.494 48 G N 3.883 112.634 108.800 -0.081 0.000 2.462 48 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 48 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 48 G C 1.125 175.996 174.900 -0.048 0.000 1.121 48 G CA 0.847 45.954 45.100 0.012 0.000 0.758 48 G HN 0.764 nan 8.290 nan 0.000 0.559 49 L N 0.484 121.654 121.223 -0.090 0.000 2.478 49 L HA 0.096 4.436 4.340 0.000 0.000 0.223 49 L C 2.419 179.210 176.870 -0.131 0.000 1.140 49 L CA -0.242 54.561 54.840 -0.062 0.000 0.842 49 L CB -0.196 41.838 42.059 -0.042 0.000 0.953 49 L HN 0.078 nan 8.230 nan 0.000 0.452 50 I N -0.428 119.957 120.570 -0.307 0.000 2.361 50 I HA -0.288 3.882 4.170 0.000 0.000 0.251 50 I C 2.385 178.344 176.117 -0.262 0.000 1.133 50 I CA 1.834 62.934 61.300 -0.332 0.000 1.413 50 I CB -0.860 36.863 38.000 -0.461 0.000 1.073 50 I HN 0.279 nan 8.210 nan 0.000 0.424 51 Y N 0.774 121.073 120.300 -0.001 0.000 2.200 51 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 51 Y C 2.676 178.577 175.900 0.002 0.000 1.137 51 Y CA 1.114 59.214 58.100 -0.001 0.000 1.163 51 Y CB -0.449 38.011 38.460 -0.000 0.000 0.988 51 Y HN 0.092 nan 8.280 nan 0.000 0.518 52 E N 0.567 120.845 120.200 0.130 0.000 2.072 52 E HA -0.185 4.165 4.350 0.000 0.000 0.191 52 E C 1.991 178.616 176.600 0.041 0.000 0.985 52 E CA 1.128 57.574 56.400 0.077 0.000 0.801 52 E CB -0.062 29.674 29.700 0.059 0.000 0.750 52 E HN 0.354 nan 8.360 nan 0.000 0.452 53 E N -0.575 119.633 120.200 0.013 0.000 2.070 53 E HA -0.179 4.171 4.350 0.000 0.000 0.197 53 E C 1.870 178.473 176.600 0.005 0.000 1.004 53 E CA 2.168 58.566 56.400 -0.003 0.000 0.805 53 E CB -0.465 29.216 29.700 -0.031 0.000 0.744 53 E HN 0.235 nan 8.360 nan 0.000 0.451 54 T N 0.409 114.966 114.554 0.006 0.000 2.746 54 T HA -0.124 4.226 4.350 0.000 0.000 0.267 54 T C 1.829 176.549 174.700 0.033 0.000 1.039 54 T CA 1.358 63.467 62.100 0.014 0.000 1.142 54 T CB -0.230 68.652 68.868 0.023 0.000 0.866 54 T HN 0.173 nan 8.240 nan 0.000 0.444 55 R N 0.473 121.002 120.500 0.049 0.000 2.096 55 R HA -0.091 4.249 4.340 0.000 0.000 0.240 55 R C 2.899 179.225 176.300 0.044 0.000 1.139 55 R CA 1.519 57.649 56.100 0.050 0.000 0.952 55 R CB -0.977 29.355 30.300 0.054 0.000 0.854 55 R HN 0.475 nan 8.270 nan 0.000 0.436 56 G N 0.491 109.314 108.800 0.037 0.000 2.476 56 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 56 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 56 G C 1.468 176.393 174.900 0.042 0.000 1.164 56 G CA 1.072 46.192 45.100 0.034 0.000 0.768 56 G HN 0.181 nan 8.290 nan 0.000 0.560 57 V N 0.468 120.405 119.914 0.038 0.000 2.427 57 V HA -0.078 4.042 4.120 0.000 0.000 0.248 57 V C 2.665 178.807 176.094 0.080 0.000 1.051 57 V CA 1.433 63.761 62.300 0.047 0.000 1.048 57 V CB -0.317 31.517 31.823 0.018 0.000 0.666 57 V HN 0.332 nan 8.190 nan 0.000 0.456 58 L N 0.677 121.941 121.223 0.068 0.000 2.042 58 L HA -0.190 4.150 4.340 0.000 0.000 0.210 58 L C 2.400 179.356 176.870 0.144 0.000 1.076 58 L CA 2.312 57.214 54.840 0.103 0.000 0.749 58 L CB -0.835 41.267 42.059 0.071 0.000 0.893 58 L HN 0.327 nan 8.230 nan 0.000 0.432 59 K N -1.260 119.196 120.400 0.094 0.000 2.026 59 K HA -0.133 4.187 4.320 0.000 0.000 0.208 59 K C 1.908 178.553 176.600 0.074 0.000 1.048 59 K CA 1.847 58.178 56.287 0.072 0.000 0.929 59 K CB -0.250 32.279 32.500 0.048 0.000 0.713 59 K HN 0.218 nan 8.250 nan 0.000 0.439 60 V N 1.065 121.029 119.914 0.083 0.000 2.392 60 V HA -0.219 3.901 4.120 0.000 0.000 0.249 60 V C 2.048 178.201 176.094 0.098 0.000 1.059 60 V CA 1.934 64.279 62.300 0.075 0.000 1.051 60 V CB -0.610 31.257 31.823 0.073 0.000 0.658 60 V HN 0.377 nan 8.190 nan 0.000 0.455 61 F N -0.074 119.879 119.950 0.005 0.000 2.128 61 F HA -0.102 4.425 4.527 0.000 0.000 0.295 61 F C 2.058 177.860 175.800 0.005 0.000 1.100 61 F CA 1.577 59.580 58.000 0.005 0.000 1.260 61 F CB -0.223 38.780 39.000 0.004 0.000 1.009 61 F HN -0.001 nan 8.300 nan 0.000 0.476 62 L N 0.153 121.372 121.223 -0.006 0.000 2.017 62 L HA -0.222 4.118 4.340 0.000 0.000 0.208 62 L C 2.431 179.214 176.870 -0.145 0.000 1.073 62 L CA 1.783 56.554 54.840 -0.116 0.000 0.745 62 L CB -0.670 41.405 42.059 0.027 0.000 0.894 62 L HN 0.169 nan 8.230 nan 0.000 0.432 63 E N -0.117 120.040 120.200 -0.072 0.000 2.114 63 E HA -0.258 4.092 4.350 0.000 0.000 0.199 63 E C 1.896 178.438 176.600 -0.097 0.000 1.008 63 E CA 1.570 57.932 56.400 -0.062 0.000 0.810 63 E CB 0.021 29.706 29.700 -0.026 0.000 0.739 63 E HN 0.459 nan 8.360 nan 0.000 0.456 64 N N -0.356 118.259 118.700 -0.142 0.000 2.207 64 N HA -0.091 4.649 4.740 0.000 0.000 0.182 64 N C 1.910 177.314 175.510 -0.177 0.000 1.020 64 N CA 0.899 53.865 53.050 -0.140 0.000 0.858 64 N CB -0.134 38.284 38.487 -0.115 0.000 0.991 64 N HN 0.027 nan 8.380 nan 0.000 0.427 65 V N 2.133 121.859 119.914 -0.312 0.000 2.237 65 V HA -0.174 3.946 4.120 0.000 0.000 0.245 65 V C 2.371 178.385 176.094 -0.134 0.000 1.046 65 V CA 1.288 63.431 62.300 -0.262 0.000 1.007 65 V CB -0.553 31.020 31.823 -0.416 0.000 0.638 65 V HN 0.163 nan 8.190 nan 0.000 0.445 66 I N -0.131 120.359 120.570 -0.134 0.000 2.151 66 I HA -0.308 3.862 4.170 0.000 0.000 0.243 66 I C 2.790 178.881 176.117 -0.042 0.000 1.080 66 I CA 2.076 63.334 61.300 -0.070 0.000 1.339 66 I CB -0.479 37.484 38.000 -0.062 0.000 1.039 66 I HN 0.267 nan 8.210 nan 0.000 0.409 67 R N 1.082 121.550 120.500 -0.053 0.000 2.097 67 R HA -0.247 4.093 4.340 0.000 0.000 0.236 67 R C 1.959 178.233 176.300 -0.042 0.000 1.135 67 R CA 2.455 58.529 56.100 -0.043 0.000 0.934 67 R CB -0.354 29.917 30.300 -0.049 0.000 0.846 67 R HN 0.300 nan 8.270 nan 0.000 0.431 68 D N 0.232 120.607 120.400 -0.041 0.000 2.106 68 D HA -0.184 4.456 4.640 0.000 0.000 0.191 68 D C 1.847 178.192 176.300 0.077 0.000 0.997 68 D CA 1.751 55.730 54.000 -0.034 0.000 0.834 68 D CB -0.583 40.236 40.800 0.031 0.000 0.956 68 D HN 0.444 nan 8.370 nan 0.000 0.448 69 A N 0.783 123.680 122.820 0.127 0.000 1.869 69 A HA -0.236 4.084 4.320 0.000 0.000 0.218 69 A C 2.622 180.302 177.584 0.159 0.000 1.203 69 A CA 2.301 54.448 52.037 0.183 0.000 0.638 69 A CB -1.045 17.992 19.000 0.060 0.000 0.831 69 A HN 0.175 nan 8.150 nan 0.000 0.450 70 V N -0.141 119.813 119.914 0.066 0.000 2.332 70 V HA -0.256 3.864 4.120 0.000 0.000 0.248 70 V C 2.712 178.829 176.094 0.039 0.000 1.055 70 V CA 2.477 64.805 62.300 0.046 0.000 1.038 70 V CB -1.500 30.332 31.823 0.014 0.000 0.651 70 V HN 0.662 nan 8.190 nan 0.000 0.450 71 T N -0.900 113.643 114.554 -0.020 0.000 2.737 71 T HA -0.260 4.090 4.350 0.000 0.000 0.269 71 T C 1.697 176.358 174.700 -0.065 0.000 1.040 71 T CA 2.101 64.148 62.100 -0.089 0.000 1.142 71 T CB -0.426 68.315 68.868 -0.212 0.000 0.861 71 T HN 0.540 nan 8.240 nan 0.000 0.456 72 Y N 1.583 121.916 120.300 0.056 0.000 2.184 72 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 72 Y C 3.078 179.045 175.900 0.110 0.000 1.129 72 Y CA 1.147 59.299 58.100 0.086 0.000 1.144 72 Y CB -0.887 37.639 38.460 0.110 0.000 0.995 72 Y HN 0.149 nan 8.280 nan 0.000 0.513 73 T N 0.053 114.748 114.554 0.235 0.000 2.597 73 T HA -0.281 4.069 4.350 0.000 0.000 0.267 73 T C 1.587 176.355 174.700 0.114 0.000 1.053 73 T CA 1.995 64.181 62.100 0.143 0.000 1.165 73 T CB -0.468 68.454 68.868 0.090 0.000 0.863 73 T HN 0.410 nan 8.240 nan 0.000 0.427 74 E N -0.269 119.985 120.200 0.091 0.000 2.110 74 E HA -0.193 4.157 4.350 0.000 0.000 0.193 74 E C 2.161 178.803 176.600 0.070 0.000 0.988 74 E CA 1.211 57.646 56.400 0.060 0.000 0.804 74 E CB -0.214 29.509 29.700 0.038 0.000 0.745 74 E HN 0.625 nan 8.360 nan 0.000 0.458 75 H N 0.286 119.372 119.070 0.026 0.000 2.353 75 H HA -0.018 4.538 4.556 0.000 0.000 0.300 75 H C 1.537 176.891 175.328 0.043 0.000 1.090 75 H CA 1.637 57.700 56.048 0.026 0.000 1.327 75 H CB 0.029 29.809 29.762 0.029 0.000 1.383 75 H HN 0.117 nan 8.280 nan 0.000 0.508 76 A N 0.030 122.935 122.820 0.142 0.000 2.276 76 A HA 0.092 4.412 4.320 0.000 0.000 0.212 76 A C 1.075 178.672 177.584 0.021 0.000 1.230 76 A CA 0.590 52.676 52.037 0.082 0.000 0.844 76 A CB -0.418 18.667 19.000 0.142 0.000 0.860 76 A HN 0.616 nan 8.150 nan 0.000 0.486 77 K N -1.603 118.793 120.400 -0.005 0.000 3.445 77 K HA -0.228 4.093 4.320 0.000 0.000 0.316 77 K C 0.334 176.939 176.600 0.010 0.000 1.278 77 K CA 1.469 57.750 56.287 -0.011 0.000 0.976 77 K CB -1.019 31.463 32.500 -0.030 0.000 1.238 77 K HN 0.678 nan 8.250 nan 0.000 0.430 78 R N 0.738 121.254 120.500 0.028 0.000 2.726 78 R HA 0.165 4.505 4.340 0.000 0.000 0.272 78 R C 1.076 177.391 176.300 0.025 0.000 1.097 78 R CA 0.004 56.120 56.100 0.028 0.000 1.198 78 R CB 0.278 30.601 30.300 0.039 0.000 1.114 78 R HN 0.063 nan 8.270 nan 0.000 0.550 79 K N -0.110 120.302 120.400 0.020 0.000 2.373 79 K HA 0.120 4.440 4.320 0.000 0.000 0.200 79 K C -0.370 176.240 176.600 0.016 0.000 1.054 79 K CA 0.319 56.616 56.287 0.016 0.000 1.065 79 K CB 1.199 33.706 32.500 0.011 0.000 0.886 79 K HN 0.459 nan 8.250 nan 0.000 0.546 80 T N 1.404 115.968 114.554 0.018 0.000 2.779 80 T HA 0.261 4.611 4.350 0.000 0.000 0.280 80 T C -0.329 174.382 174.700 0.018 0.000 0.987 80 T CA -0.489 61.619 62.100 0.014 0.000 0.966 80 T CB 2.285 71.160 68.868 0.011 0.000 0.933 80 T HN -0.258 nan 8.240 nan 0.000 0.442 81 V N 4.959 124.880 119.914 0.012 0.000 2.488 81 V HA 0.380 4.500 4.120 0.000 0.000 0.277 81 V C 1.083 177.172 176.094 -0.008 0.000 1.046 81 V CA -0.385 61.922 62.300 0.011 0.000 0.986 81 V CB 0.736 32.562 31.823 0.004 0.000 0.989 81 V HN 1.098 nan 8.190 nan 0.000 0.475 82 T N 2.232 116.780 114.554 -0.010 0.000 2.948 82 T HA 0.650 5.000 4.350 0.000 0.000 0.285 82 T C 1.201 175.851 174.700 -0.084 0.000 1.019 82 T CA -0.074 62.005 62.100 -0.034 0.000 1.013 82 T CB 1.893 70.752 68.868 -0.016 0.000 1.117 82 T HN 0.627 nan 8.240 nan 0.000 0.533 83 A N 0.873 123.631 122.820 -0.103 0.000 1.933 83 A HA 0.001 4.321 4.320 0.000 0.000 0.218 83 A C 2.329 179.777 177.584 -0.227 0.000 1.175 83 A CA 1.301 53.237 52.037 -0.168 0.000 0.628 83 A CB -0.941 17.991 19.000 -0.113 0.000 0.814 83 A HN 0.744 nan 8.150 nan 0.000 0.444 84 M N 0.329 119.780 119.600 -0.249 0.000 2.080 84 M HA -0.144 4.337 4.480 0.000 0.000 0.260 84 M C 1.520 177.444 176.300 -0.626 0.000 1.068 84 M CA 1.472 56.441 55.300 -0.551 0.000 1.109 84 M CB -1.677 30.671 32.600 -0.421 0.000 1.342 84 M HN 0.370 nan 8.290 nan 0.000 0.405 85 D N 0.177 120.436 120.400 -0.236 0.000 2.133 85 D HA -0.145 4.495 4.640 0.000 0.000 0.192 85 D C 2.221 178.469 176.300 -0.088 0.000 1.001 85 D CA 1.394 55.351 54.000 -0.073 0.000 0.844 85 D CB -0.450 40.374 40.800 0.040 0.000 0.944 85 D HN 0.221 nan 8.370 nan 0.000 0.447 86 V N 0.656 120.485 119.914 -0.141 0.000 2.270 86 V HA -0.193 3.927 4.120 0.000 0.000 0.245 86 V C 2.746 178.750 176.094 -0.151 0.000 1.043 86 V CA 1.040 63.264 62.300 -0.125 0.000 1.014 86 V CB -0.677 31.047 31.823 -0.166 0.000 0.645 86 V HN 0.045 nan 8.190 nan 0.000 0.447 87 V N -0.610 119.149 119.914 -0.259 0.000 2.324 87 V HA -0.329 3.791 4.120 0.000 0.000 0.250 87 V C 2.195 178.179 176.094 -0.182 0.000 1.060 87 V CA 2.301 64.462 62.300 -0.231 0.000 1.042 87 V CB -0.921 30.729 31.823 -0.290 0.000 0.650 87 V HN 0.568 nan 8.190 nan 0.000 0.450 88 Y N 0.256 120.458 120.300 -0.164 0.000 2.163 88 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 88 Y C 2.632 178.493 175.900 -0.064 0.000 1.136 88 Y CA 0.862 58.807 58.100 -0.258 0.000 1.147 88 Y CB -0.711 37.286 38.460 -0.771 0.000 0.987 88 Y HN 0.207 nan 8.280 nan 0.000 0.509 89 A N 0.872 123.794 122.820 0.171 0.000 1.896 89 A HA -0.259 4.061 4.320 0.000 0.000 0.220 89 A C 2.197 179.849 177.584 0.113 0.000 1.206 89 A CA 2.178 54.351 52.037 0.227 0.000 0.647 89 A CB -1.280 17.803 19.000 0.139 0.000 0.828 89 A HN 0.500 nan 8.150 nan 0.000 0.455 90 L N -0.848 120.409 121.223 0.056 0.000 2.083 90 L HA -0.196 4.144 4.340 0.000 0.000 0.209 90 L C 2.645 179.564 176.870 0.081 0.000 1.083 90 L CA 1.936 56.809 54.840 0.056 0.000 0.752 90 L CB -0.395 41.693 42.059 0.047 0.000 0.899 90 L HN 0.525 nan 8.230 nan 0.000 0.433 91 K N 1.061 121.520 120.400 0.099 0.000 2.148 91 K HA -0.200 4.120 4.320 0.000 0.000 0.204 91 K C 2.263 178.926 176.600 0.105 0.000 1.050 91 K CA 1.353 57.706 56.287 0.111 0.000 0.942 91 K CB 0.056 32.645 32.500 0.148 0.000 0.724 91 K HN 0.330 nan 8.250 nan 0.000 0.446 92 R N -0.356 120.219 120.500 0.124 0.000 2.240 92 R HA 0.030 4.370 4.340 0.000 0.000 0.203 92 R C 1.401 177.748 176.300 0.078 0.000 1.011 92 R CA 0.704 56.871 56.100 0.112 0.000 1.007 92 R CB 0.101 30.498 30.300 0.162 0.000 0.911 92 R HN 0.175 nan 8.270 nan 0.000 0.468 93 Q N 0.563 120.407 119.800 0.073 0.000 2.360 93 Q HA 0.126 4.466 4.340 0.000 0.000 0.202 93 Q C 0.147 176.186 176.000 0.065 0.000 0.915 93 Q CA 0.541 56.379 55.803 0.057 0.000 0.943 93 Q CB 1.201 29.963 28.738 0.040 0.000 1.064 93 Q HN 0.696 nan 8.270 nan 0.000 0.511 94 G N 2.276 111.114 108.800 0.063 0.000 2.198 94 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 94 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 94 G C -0.070 174.864 174.900 0.057 0.000 1.042 94 G CA 0.009 45.142 45.100 0.054 0.000 0.791 94 G HN 0.259 nan 8.290 nan 0.000 0.502 95 R N 0.526 121.068 120.500 0.070 0.000 2.639 95 R HA 0.277 4.617 4.340 0.000 0.000 0.273 95 R C -0.193 176.138 176.300 0.053 0.000 1.732 95 R CA -0.517 55.624 56.100 0.067 0.000 1.586 95 R CB 0.689 31.065 30.300 0.127 0.000 1.263 95 R HN 0.206 nan 8.270 nan 0.000 0.615 96 T N 2.594 117.160 114.554 0.021 0.000 2.853 96 T HA 0.085 4.435 4.350 0.000 0.000 0.298 96 T C -0.051 174.647 174.700 -0.003 0.000 0.978 96 T CA 0.084 62.203 62.100 0.031 0.000 1.152 96 T CB 0.610 69.495 68.868 0.029 0.000 0.914 96 T HN 0.121 nan 8.240 nan 0.000 0.539 97 L N 4.556 125.836 121.223 0.095 0.000 2.317 97 L HA 0.534 4.874 4.340 0.000 0.000 0.281 97 L C -1.280 175.797 176.870 0.344 0.000 1.024 97 L CA -0.715 54.215 54.840 0.149 0.000 0.810 97 L CB 0.683 42.846 42.059 0.175 0.000 1.240 97 L HN 0.468 nan 8.230 nan 0.000 0.427 98 Y N 2.689 123.038 120.300 0.081 0.000 2.420 98 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 98 Y C 1.012 176.908 175.900 -0.007 0.000 1.094 98 Y CA -1.233 56.889 58.100 0.036 0.000 1.126 98 Y CB 1.814 40.281 38.460 0.011 0.000 1.217 98 Y HN 0.731 nan 8.280 nan 0.000 0.462 99 G N 2.308 111.140 108.800 0.053 0.000 2.326 99 G HA2 -0.276 3.684 3.960 0.000 0.000 0.286 99 G HA3 -0.276 3.684 3.960 0.000 0.000 0.286 99 G C -0.327 174.368 174.900 -0.342 0.000 1.096 99 G CA 0.137 45.152 45.100 -0.142 0.000 1.003 99 G HN 0.636 nan 8.290 nan 0.000 0.503 100 F N -0.610 119.335 119.950 -0.008 0.000 2.988 100 F HA 0.446 4.973 4.527 0.000 0.000 0.333 100 F C 1.108 176.871 175.800 -0.061 0.000 1.243 100 F CA 0.559 58.541 58.000 -0.029 0.000 1.041 100 F CB 1.025 40.008 39.000 -0.028 0.000 1.354 100 F HN 1.148 nan 8.300 nan 0.000 0.505 101 G N 0.099 108.944 108.800 0.074 0.000 2.440 101 G HA2 0.391 4.351 3.960 0.000 0.000 0.684 101 G HA3 0.391 4.351 3.960 0.000 0.000 0.684 101 G C 0.070 174.962 174.900 -0.013 0.000 1.309 101 G CA -0.370 44.739 45.100 0.015 0.000 0.931 101 G HN 0.929 nan 8.290 nan 0.000 0.612 102 G N 0.000 108.796 108.800 -0.007 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.113 45.100 0.022 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925