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 3oi5_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.605 174.600 0.008 0.000 1.055 8 S CA 0.000 58.207 58.200 0.012 0.000 1.107 8 S CB 0.000 63.215 63.200 0.025 0.000 0.593 9 G N 1.975 110.772 108.800 -0.006 0.000 3.403 9 G HA2 0.463 4.423 3.960 0.000 0.000 0.156 9 G HA3 0.463 4.423 3.960 0.000 0.000 0.156 9 G C -0.059 174.830 174.900 -0.018 0.000 1.210 9 G CA 1.055 46.151 45.100 -0.006 0.000 1.452 9 G HN 0.530 nan 8.290 nan 0.000 0.720 10 K N -2.879 117.509 120.400 -0.019 0.000 2.056 10 K HA -0.190 4.130 4.320 0.000 0.000 0.434 10 K C 1.499 178.074 176.600 -0.041 0.000 0.380 10 K CA 1.032 57.290 56.287 -0.049 0.000 1.928 10 K CB -1.002 31.461 32.500 -0.062 0.000 0.559 10 K HN 0.554 nan 8.250 nan 0.000 0.341 11 R N -0.098 120.405 120.500 0.004 0.000 2.036 11 R HA -0.208 4.132 4.340 0.000 0.000 0.114 11 R C -1.422 174.908 176.300 0.051 0.000 0.935 11 R CA 2.650 58.791 56.100 0.068 0.000 1.706 11 R CB -2.887 27.527 30.300 0.190 0.000 0.434 11 R HN 0.474 nan 8.270 nan 0.000 0.665 12 P HA 0.138 nan 4.420 nan 0.000 0.224 12 P C 1.631 178.846 177.300 -0.141 0.000 1.157 12 P CA 1.210 64.281 63.100 -0.048 0.000 0.799 12 P CB 0.060 31.730 31.700 -0.050 0.000 0.809 13 I N -2.910 117.503 120.570 -0.261 0.000 3.025 13 I HA 0.213 4.383 4.170 0.000 0.000 0.236 13 I C -0.021 175.987 176.117 -0.182 0.000 1.063 13 I CA 0.376 61.449 61.300 -0.380 0.000 1.476 13 I CB 0.679 38.242 38.000 -0.727 0.000 1.331 13 I HN -0.284 nan 8.210 nan 0.000 0.457 14 V N 0.155 119.984 119.914 -0.141 0.000 2.456 14 V HA 0.294 4.414 4.120 0.000 0.000 0.284 14 V C -0.263 175.786 176.094 -0.074 0.000 1.782 14 V CA -0.482 61.768 62.300 -0.085 0.000 0.792 14 V CB 0.582 32.365 31.823 -0.067 0.000 1.319 14 V HN 0.745 nan 8.190 nan 0.000 0.370 15 A N 3.830 126.616 122.820 -0.057 0.000 2.311 15 A HA 0.717 5.037 4.320 0.000 0.000 0.272 15 A C 0.168 177.705 177.584 -0.079 0.000 1.438 15 A CA 0.596 52.597 52.037 -0.059 0.000 0.819 15 A CB 0.036 19.009 19.000 -0.044 0.000 1.336 15 A HN 1.529 nan 8.150 nan 0.000 0.528 16 N N -0.624 118.008 118.700 -0.112 0.000 2.321 16 N HA 0.420 5.160 4.740 0.000 0.000 0.299 16 N C -0.615 174.759 175.510 -0.226 0.000 1.048 16 N CA 0.095 53.038 53.050 -0.178 0.000 0.836 16 N CB 1.676 40.008 38.487 -0.257 0.000 1.269 16 N HN 0.651 nan 8.380 nan 0.000 0.486 17 S N 0.823 116.411 115.700 -0.188 0.000 2.686 17 S HA 0.586 5.056 4.470 0.000 0.000 0.270 17 S C 0.062 174.568 174.600 -0.156 0.000 1.194 17 S CA -0.687 57.433 58.200 -0.134 0.000 0.990 17 S CB 0.349 63.505 63.200 -0.073 0.000 1.029 17 S HN 0.468 nan 8.310 nan 0.000 0.560 18 I N 1.400 121.942 120.570 -0.046 0.000 2.359 18 I HA 0.356 4.526 4.170 0.000 0.000 0.284 18 I C 0.018 176.148 176.117 0.022 0.000 1.018 18 I CA 0.038 61.355 61.300 0.028 0.000 1.173 18 I CB 1.045 39.097 38.000 0.085 0.000 1.326 18 I HN 0.625 nan 8.210 nan 0.000 0.462 19 Q N 4.863 124.676 119.800 0.023 0.000 2.235 19 Q HA 0.556 4.896 4.340 0.000 0.000 0.256 19 Q C -0.052 175.968 176.000 0.033 0.000 0.951 19 Q CA -1.065 54.749 55.803 0.018 0.000 0.890 19 Q CB 1.827 30.570 28.738 0.007 0.000 1.279 19 Q HN 0.339 nan 8.270 nan 0.000 0.444 20 R N 1.037 121.552 120.500 0.025 0.000 2.652 20 R HA 0.292 4.632 4.340 0.000 0.000 0.271 20 R C -0.016 176.297 176.300 0.023 0.000 1.129 20 R CA -0.399 55.715 56.100 0.024 0.000 1.200 20 R CB 0.336 30.646 30.300 0.018 0.000 1.146 20 R HN 0.374 nan 8.270 nan 0.000 0.581 21 R N -0.040 120.473 120.500 0.021 0.000 2.651 21 R HA 0.255 4.595 4.340 0.000 0.000 0.282 21 R C -0.735 175.573 176.300 0.013 0.000 1.565 21 R CA -0.357 55.753 56.100 0.018 0.000 1.661 21 R CB 0.177 30.489 30.300 0.020 0.000 1.189 21 R HN 0.792 nan 8.270 nan 0.000 0.621 22 G N 2.409 111.216 108.800 0.012 0.000 2.150 22 G HA2 0.000 3.960 3.960 0.000 0.000 0.250 22 G HA3 0.000 3.960 3.960 0.000 0.000 0.250 22 G C -0.378 174.527 174.900 0.009 0.000 1.179 22 G CA -0.004 45.102 45.100 0.009 0.000 0.934 22 G HN 0.287 nan 8.290 nan 0.000 0.453 23 K N 1.755 122.159 120.400 0.008 0.000 2.562 23 K HA 0.565 4.885 4.320 0.000 0.000 0.206 23 K C 0.375 176.978 176.600 0.006 0.000 1.033 23 K CA -0.312 55.979 56.287 0.007 0.000 1.029 23 K CB 0.652 33.157 32.500 0.008 0.000 1.393 23 K HN 0.647 nan 8.250 nan 0.000 0.539 24 A N 2.146 124.969 122.820 0.006 0.000 2.257 24 A HA 0.726 5.046 4.320 0.000 0.000 0.289 24 A C -0.745 176.841 177.584 0.004 0.000 1.095 24 A CA -0.429 51.611 52.037 0.005 0.000 0.836 24 A CB 0.565 19.568 19.000 0.004 0.000 1.111 24 A HN 0.487 nan 8.150 nan 0.000 0.497 25 K N 0.151 120.553 120.400 0.004 0.000 2.571 25 K HA 0.574 4.894 4.320 0.000 0.000 0.252 25 K C -1.438 175.164 176.600 0.003 0.000 0.956 25 K CA -0.626 55.663 56.287 0.003 0.000 0.822 25 K CB 1.265 33.767 32.500 0.003 0.000 1.286 25 K HN 1.002 nan 8.250 nan 0.000 0.439 26 R N 1.849 122.351 120.500 0.003 0.000 3.000 26 R HA 0.241 4.581 4.340 0.000 0.000 0.280 26 R C -0.707 175.594 176.300 0.002 0.000 0.950 26 R CA -0.807 55.295 56.100 0.002 0.000 0.822 26 R CB -0.422 29.879 30.300 0.003 0.000 1.445 26 R HN 0.526 nan 8.270 nan 0.000 0.492 27 E N -0.585 119.616 120.200 0.002 0.000 2.430 27 E HA 0.586 4.936 4.350 0.000 0.000 0.253 27 E C 0.294 176.895 176.600 0.002 0.000 0.903 27 E CA 0.348 56.749 56.400 0.002 0.000 1.082 27 E CB 0.343 30.044 29.700 0.002 0.000 1.751 27 E HN 0.837 nan 8.360 nan 0.000 0.530 28 G N -1.347 107.454 108.800 0.002 0.000 3.442 28 G HA2 0.256 4.216 3.960 0.000 0.000 0.224 28 G HA3 0.256 4.216 3.960 0.000 0.000 0.224 28 G C 0.660 175.561 174.900 0.002 0.000 0.988 28 G CA 0.176 45.277 45.100 0.002 0.000 1.133 28 G HN 0.738 nan 8.290 nan 0.000 0.659 29 G N -1.148 107.653 108.800 0.002 0.000 2.200 29 G HA2 -0.088 3.872 3.960 0.000 0.000 0.267 29 G HA3 -0.088 3.872 3.960 0.000 0.000 0.267 29 G C 0.377 175.278 174.900 0.001 0.000 0.993 29 G CA 0.954 46.055 45.100 0.001 0.000 0.701 29 G HN 1.546 nan 8.290 nan 0.000 0.524 30 V N -0.034 119.881 119.914 0.001 0.000 2.465 30 V HA 0.693 4.813 4.120 0.000 0.000 0.263 30 V C 0.905 177.000 176.094 0.001 0.000 0.981 30 V CA 0.325 62.626 62.300 0.001 0.000 0.838 30 V CB 0.224 32.047 31.823 0.001 0.000 1.068 30 V HN 1.893 nan 8.190 nan 0.000 0.458 31 G N 4.385 113.185 108.800 0.001 0.000 2.637 31 G HA2 -0.094 3.866 3.960 0.000 0.000 0.211 31 G HA3 -0.094 3.866 3.960 0.000 0.000 0.211 31 G C -0.217 174.684 174.900 0.001 0.000 1.213 31 G CA 0.015 45.116 45.100 0.001 0.000 1.207 31 G HN 0.461 nan 8.290 nan 0.000 0.559 32 K N 0.487 120.888 120.400 0.001 0.000 1.841 32 K HA 0.490 4.811 4.320 0.000 0.000 0.259 32 K C 0.806 177.407 176.600 0.001 0.000 0.999 32 K CA -0.378 55.909 56.287 0.001 0.000 1.053 32 K CB 0.674 33.175 32.500 0.001 0.000 2.249 32 K HN 0.689 nan 8.250 nan 0.000 0.894 33 K N 0.627 121.028 120.400 0.002 0.000 2.633 33 K HA 0.158 4.478 4.320 0.000 0.000 0.283 33 K C 0.008 176.610 176.600 0.002 0.000 1.081 33 K CA -0.208 56.080 56.287 0.002 0.000 0.923 33 K CB -0.021 32.480 32.500 0.002 0.000 1.110 33 K HN 0.553 nan 8.250 nan 0.000 0.480 34 T N -0.736 113.819 114.554 0.002 0.000 3.709 34 T HA 0.211 4.561 4.350 0.000 0.000 0.378 34 T C -1.751 172.951 174.700 0.003 0.000 1.352 34 T CA -0.643 61.459 62.100 0.002 0.000 1.144 34 T CB 0.949 69.819 68.868 0.002 0.000 1.289 34 T HN 0.850 nan 8.240 nan 0.000 0.476 35 T N 1.305 115.860 114.554 0.003 0.000 2.881 35 T HA 0.676 5.026 4.350 0.000 0.000 0.291 35 T C 0.747 175.449 174.700 0.003 0.000 0.990 35 T CA -0.167 61.934 62.100 0.003 0.000 0.976 35 T CB 1.266 70.136 68.868 0.003 0.000 0.970 35 T HN 1.239 nan 8.240 nan 0.000 0.438 36 G N 4.015 112.817 108.800 0.004 0.000 2.526 36 G HA2 0.241 4.201 3.960 0.000 0.000 0.293 36 G HA3 0.241 4.201 3.960 0.000 0.000 0.293 36 G C 0.958 175.861 174.900 0.004 0.000 0.882 36 G CA -0.533 44.569 45.100 0.004 0.000 1.656 36 G HN 0.796 nan 8.290 nan 0.000 0.474 37 I N 1.175 121.748 120.570 0.004 0.000 2.756 37 I HA -0.006 4.164 4.170 0.000 0.000 0.262 37 I C 1.161 177.280 176.117 0.005 0.000 1.225 37 I CA 1.160 62.463 61.300 0.004 0.000 1.472 37 I CB -0.145 37.858 38.000 0.004 0.000 1.094 37 I HN 0.424 nan 8.210 nan 0.000 0.454 38 S N 0.655 116.358 115.700 0.005 0.000 2.354 38 S HA 0.138 4.608 4.470 0.000 0.000 0.306 38 S C -0.693 173.911 174.600 0.008 0.000 0.900 38 S CA -0.807 57.397 58.200 0.006 0.000 0.921 38 S CB 0.265 63.468 63.200 0.006 0.000 1.209 38 S HN 0.142 nan 8.310 nan 0.000 0.433 39 K N 3.572 123.977 120.400 0.008 0.000 2.379 39 K HA 0.363 4.683 4.320 0.000 0.000 0.284 39 K C 0.135 176.741 176.600 0.011 0.000 1.044 39 K CA -0.544 55.749 56.287 0.010 0.000 0.974 39 K CB 0.631 33.136 32.500 0.010 0.000 0.962 39 K HN 0.433 nan 8.250 nan 0.000 0.474 40 R N 2.399 122.907 120.500 0.014 0.000 2.771 40 R HA 0.268 4.608 4.340 0.000 0.000 0.274 40 R C -0.983 175.330 176.300 0.022 0.000 0.987 40 R CA -0.843 55.266 56.100 0.015 0.000 0.908 40 R CB 1.460 31.768 30.300 0.013 0.000 1.213 40 R HN 0.514 nan 8.270 nan 0.000 0.468 41 R N 2.746 123.261 120.500 0.025 0.000 2.248 41 R HA 0.149 4.489 4.340 0.000 0.000 0.328 41 R C 0.204 176.537 176.300 0.055 0.000 1.067 41 R CA -0.024 56.099 56.100 0.039 0.000 0.924 41 R CB 0.799 31.121 30.300 0.037 0.000 1.013 41 R HN 0.613 nan 8.270 nan 0.000 0.454 42 Q N 1.908 121.752 119.800 0.073 0.000 2.293 42 Q HA 0.295 4.635 4.340 0.000 0.000 0.216 42 Q C -1.297 174.815 176.000 0.187 0.000 1.003 42 Q CA -0.704 55.159 55.803 0.101 0.000 0.995 42 Q CB 1.299 30.078 28.738 0.069 0.000 1.172 42 Q HN 0.503 nan 8.270 nan 0.000 0.518 43 Y N 1.478 121.780 120.300 0.003 0.000 2.294 43 Y HA 0.339 4.889 4.550 0.000 0.000 0.329 43 Y C -2.550 173.352 175.900 0.004 0.000 1.135 43 Y CA -1.923 56.179 58.100 0.003 0.000 1.213 43 Y CB 1.570 40.032 38.460 0.003 0.000 1.141 43 Y HN 0.375 nan 8.280 nan 0.000 0.446 44 P HA 0.231 nan 4.420 nan 0.000 0.291 44 P C -0.918 176.262 177.300 -0.200 0.000 1.340 44 P CA -0.073 62.966 63.100 -0.102 0.000 0.799 44 P CB 0.883 32.539 31.700 -0.074 0.000 0.917 45 N N 3.275 121.892 118.700 -0.138 0.000 2.529 45 N HA 0.164 4.904 4.740 0.000 0.000 0.278 45 N C 0.396 175.860 175.510 -0.078 0.000 1.146 45 N CA -0.361 52.607 53.050 -0.135 0.000 0.980 45 N CB 0.828 39.288 38.487 -0.044 0.000 1.124 45 N HN 0.239 nan 8.380 nan 0.000 0.458 46 L N 0.241 121.419 121.223 -0.076 0.000 2.467 46 L HA 0.128 4.468 4.340 0.000 0.000 0.270 46 L C 1.046 177.906 176.870 -0.015 0.000 1.205 46 L CA -0.088 54.727 54.840 -0.041 0.000 0.828 46 L CB -0.103 41.930 42.059 -0.043 0.000 1.101 46 L HN 0.320 nan 8.230 nan 0.000 0.479 47 Q N 1.739 121.540 119.800 0.002 0.000 2.580 47 Q HA -0.036 4.304 4.340 0.000 0.000 0.232 47 Q C 0.475 176.488 176.000 0.021 0.000 1.326 47 Q CA 0.252 56.063 55.803 0.015 0.000 0.887 47 Q CB 0.242 28.994 28.738 0.023 0.000 1.617 47 Q HN 0.662 nan 8.270 nan 0.000 0.554 48 K N 1.735 122.145 120.400 0.017 0.000 1.986 48 K HA 0.016 4.336 4.320 0.000 0.000 0.216 48 K C -0.056 176.563 176.600 0.031 0.000 1.012 48 K CA 0.785 57.085 56.287 0.021 0.000 1.025 48 K CB -0.470 32.042 32.500 0.019 0.000 0.975 48 K HN 0.341 nan 8.250 nan 0.000 0.453 49 V N -0.904 119.030 119.914 0.032 0.000 3.547 49 V HA -0.224 3.896 4.120 0.000 0.000 0.507 49 V C -0.051 176.071 176.094 0.047 0.000 0.682 49 V CA 0.824 63.146 62.300 0.038 0.000 2.059 49 V CB -0.586 31.261 31.823 0.039 0.000 2.485 49 V HN 0.689 nan 8.190 nan 0.000 0.509 50 R N 1.512 122.042 120.500 0.049 0.000 2.668 50 R HA 0.839 5.179 4.340 0.000 0.000 0.279 50 R C -1.246 175.094 176.300 0.067 0.000 0.976 50 R CA -0.669 55.467 56.100 0.059 0.000 0.978 50 R CB 1.963 32.291 30.300 0.047 0.000 1.133 50 R HN 0.615 nan 8.270 nan 0.000 0.484 51 V N 4.368 124.333 119.914 0.086 0.000 2.445 51 V HA 0.363 4.483 4.120 0.000 0.000 0.283 51 V C -0.288 175.866 176.094 0.100 0.000 1.014 51 V CA -0.801 61.539 62.300 0.068 0.000 0.852 51 V CB 1.372 33.176 31.823 -0.032 0.000 1.021 51 V HN 0.815 nan 8.190 nan 0.000 0.435 52 R N 2.173 122.720 120.500 0.078 0.000 2.637 52 R HA 0.817 5.157 4.340 0.000 0.000 0.269 52 R C -0.621 175.726 176.300 0.078 0.000 1.089 52 R CA -0.319 55.826 56.100 0.074 0.000 1.177 52 R CB 1.477 31.811 30.300 0.058 0.000 1.091 52 R HN 0.447 nan 8.270 nan 0.000 0.540 53 V N -0.685 119.275 119.914 0.078 0.000 3.300 53 V HA 0.261 4.381 4.120 0.000 0.000 0.289 53 V C -0.019 176.120 176.094 0.076 0.000 1.533 53 V CA -0.090 62.258 62.300 0.080 0.000 1.059 53 V CB 1.996 33.858 31.823 0.064 0.000 1.161 53 V HN 0.895 nan 8.190 nan 0.000 0.462 54 A N 1.440 124.309 122.820 0.083 0.000 1.841 54 A HA 0.160 4.480 4.320 0.000 0.000 0.214 54 A C 2.189 179.807 177.584 0.056 0.000 1.195 54 A CA 2.411 54.489 52.037 0.068 0.000 0.611 54 A CB -1.459 17.587 19.000 0.075 0.000 0.835 54 A HN 2.172 nan 8.150 nan 0.000 0.443 55 G N -1.140 107.696 108.800 0.062 0.000 3.135 55 G HA2 -0.437 3.523 3.960 0.000 0.000 0.315 55 G HA3 -0.437 3.523 3.960 0.000 0.000 0.315 55 G C 1.494 176.416 174.900 0.037 0.000 1.187 55 G CA 2.336 47.468 45.100 0.052 0.000 1.089 55 G HN 0.607 nan 8.290 nan 0.000 0.972 56 Q N -1.557 118.262 119.800 0.031 0.000 2.341 56 Q HA 0.249 4.589 4.340 0.000 0.000 0.173 56 Q C 0.322 176.336 176.000 0.023 0.000 0.659 56 Q CA 0.891 56.707 55.803 0.022 0.000 0.776 56 Q CB 0.591 29.335 28.738 0.011 0.000 1.108 56 Q HN 0.522 nan 8.270 nan 0.000 0.538 57 E N 0.654 120.863 120.200 0.014 0.000 3.909 57 E HA 0.304 4.654 4.350 0.000 0.000 0.236 57 E C -0.763 175.838 176.600 0.002 0.000 1.222 57 E CA -0.075 56.333 56.400 0.014 0.000 1.205 57 E CB 0.624 30.329 29.700 0.008 0.000 1.249 57 E HN 0.253 nan 8.360 nan 0.000 0.411 58 I N 0.692 121.269 120.570 0.012 0.000 2.396 58 I HA 0.239 4.409 4.170 0.000 0.000 0.292 58 I C 0.531 176.645 176.117 -0.005 0.000 0.999 58 I CA -0.128 61.155 61.300 -0.029 0.000 1.310 58 I CB 1.582 39.573 38.000 -0.015 0.000 1.404 58 I HN -0.124 nan 8.210 nan 0.000 0.496 59 T N 5.588 120.084 114.554 -0.095 0.000 2.856 59 T HA 0.605 4.955 4.350 0.000 0.000 0.283 59 T C -0.886 173.712 174.700 -0.171 0.000 1.008 59 T CA -0.299 61.778 62.100 -0.038 0.000 0.997 59 T CB 0.559 69.409 68.868 -0.030 0.000 0.992 59 T HN 0.118 nan 8.240 nan 0.000 0.454 60 F N 2.006 121.925 119.950 -0.051 0.000 2.482 60 F HA 0.465 4.992 4.527 0.000 0.000 0.331 60 F C 0.861 176.639 175.800 -0.036 0.000 1.115 60 F CA -1.074 56.896 58.000 -0.050 0.000 0.955 60 F CB 1.500 40.456 39.000 -0.072 0.000 1.136 60 F HN 0.262 nan 8.300 nan 0.000 0.452 61 R N 2.641 123.211 120.500 0.117 0.000 2.608 61 R HA 0.378 4.718 4.340 0.000 0.000 0.277 61 R C -0.825 175.533 176.300 0.096 0.000 1.341 61 R CA -0.261 55.887 56.100 0.080 0.000 1.199 61 R CB 0.703 31.023 30.300 0.035 0.000 1.156 61 R HN 0.396 nan 8.270 nan 0.000 0.558 62 V N 1.641 121.615 119.914 0.100 0.000 2.667 62 V HA 0.548 4.668 4.120 0.000 0.000 0.308 62 V C -0.078 176.041 176.094 0.042 0.000 1.048 62 V CA -0.849 61.489 62.300 0.063 0.000 0.928 62 V CB 1.786 33.629 31.823 0.034 0.000 1.004 62 V HN 0.770 nan 8.190 nan 0.000 0.444 63 A N 5.705 128.539 122.820 0.023 0.000 2.505 63 A HA 0.557 4.877 4.320 0.000 0.000 0.271 63 A C 0.811 178.451 177.584 0.092 0.000 1.112 63 A CA 0.461 52.524 52.037 0.043 0.000 0.781 63 A CB -0.408 18.605 19.000 0.020 0.000 1.059 63 A HN 1.837 nan 8.150 nan 0.000 0.508 64 A N 3.457 126.319 122.820 0.069 0.000 2.540 64 A HA 0.430 4.750 4.320 0.000 0.000 0.264 64 A C 1.269 178.899 177.584 0.076 0.000 1.080 64 A CA 0.925 53.002 52.037 0.067 0.000 0.776 64 A CB -0.699 18.329 19.000 0.048 0.000 1.011 64 A HN 2.477 nan 8.150 nan 0.000 0.514 65 S N 1.303 117.047 115.700 0.073 0.000 4.175 65 S HA -0.071 4.399 4.470 0.000 0.000 0.111 65 S C 0.300 174.833 174.600 -0.112 0.000 0.994 65 S CA 0.513 58.725 58.200 0.020 0.000 0.926 65 S CB -1.534 61.722 63.200 0.093 0.000 0.707 65 S HN 0.996 nan 8.310 nan 0.000 0.764 66 H N 0.129 119.192 119.070 -0.011 0.000 3.770 66 H HA 0.374 4.930 4.556 0.000 0.000 0.264 66 H C 1.613 176.912 175.328 -0.047 0.000 1.164 66 H CA 0.287 56.318 56.048 -0.029 0.000 1.158 66 H CB 0.203 29.943 29.762 -0.036 0.000 1.653 66 H HN 0.289 nan 8.280 nan 0.000 0.795 67 I N 2.544 123.159 120.570 0.076 0.000 2.103 67 I HA -0.254 3.916 4.170 0.000 0.000 0.241 67 I C -0.382 175.786 176.117 0.085 0.000 1.036 67 I CA 1.952 63.281 61.300 0.050 0.000 1.300 67 I CB -1.376 36.687 38.000 0.104 0.000 1.010 67 I HN 0.209 nan 8.210 nan 0.000 0.406 68 P HA -0.257 nan 4.420 nan 0.000 0.214 68 P C 1.452 178.799 177.300 0.080 0.000 1.169 68 P CA 1.795 64.988 63.100 0.155 0.000 0.908 68 P CB -0.265 31.454 31.700 0.032 0.000 0.791 69 K N 0.213 120.615 120.400 0.003 0.000 2.127 69 K HA -0.154 4.166 4.320 0.000 0.000 0.212 69 K C 2.089 178.611 176.600 -0.129 0.000 1.050 69 K CA 1.214 57.487 56.287 -0.024 0.000 0.929 69 K CB -1.568 30.964 32.500 0.052 0.000 0.715 69 K HN -0.013 nan 8.250 nan 0.000 0.457 70 V N 0.158 119.915 119.914 -0.261 0.000 2.219 70 V HA -0.318 3.802 4.120 0.000 0.000 0.248 70 V C 2.062 177.893 176.094 -0.438 0.000 1.053 70 V CA 2.332 64.277 62.300 -0.590 0.000 1.009 70 V CB -0.696 30.619 31.823 -0.847 0.000 0.636 70 V HN 0.283 nan 8.190 nan 0.000 0.445 71 Y N 0.060 120.265 120.300 -0.157 0.000 2.151 71 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 71 Y C 2.644 178.501 175.900 -0.070 0.000 1.166 71 Y CA 1.851 59.896 58.100 -0.091 0.000 1.163 71 Y CB -0.346 38.076 38.460 -0.062 0.000 0.974 71 Y HN 0.255 nan 8.280 nan 0.000 0.511 72 E N 0.462 120.702 120.200 0.067 0.000 2.396 72 E HA -0.178 4.172 4.350 0.000 0.000 0.200 72 E C 1.704 178.304 176.600 -0.000 0.000 1.023 72 E CA 0.634 57.052 56.400 0.029 0.000 0.857 72 E CB -0.144 29.564 29.700 0.014 0.000 0.775 72 E HN 0.539 nan 8.360 nan 0.000 0.525 73 L N -0.778 120.420 121.223 -0.042 0.000 2.221 73 L HA -0.039 4.301 4.340 0.000 0.000 0.202 73 L C 2.428 179.295 176.870 -0.004 0.000 1.074 73 L CA 0.225 55.044 54.840 -0.035 0.000 0.795 73 L CB -0.268 41.741 42.059 -0.083 0.000 0.960 73 L HN -0.010 nan 8.230 nan 0.000 0.458 74 V N 0.147 120.052 119.914 -0.014 0.000 2.720 74 V HA -0.202 3.918 4.120 0.000 0.000 0.256 74 V C 1.510 177.633 176.094 0.048 0.000 1.082 74 V CA 1.359 63.679 62.300 0.032 0.000 1.101 74 V CB -0.314 31.541 31.823 0.052 0.000 0.693 74 V HN 0.340 nan 8.190 nan 0.000 0.479 75 E N 1.281 121.509 120.200 0.046 0.000 2.452 75 E HA 0.126 4.476 4.350 0.000 0.000 0.293 75 E C -0.389 176.226 176.600 0.026 0.000 1.535 75 E CA -0.052 56.371 56.400 0.038 0.000 1.816 75 E CB -0.098 29.625 29.700 0.038 0.000 1.494 75 E HN 0.345 nan 8.360 nan 0.000 0.464 76 R N 0.293 120.809 120.500 0.027 0.000 2.797 76 R HA 0.258 4.598 4.340 0.000 0.000 0.274 76 R C -0.884 175.431 176.300 0.025 0.000 1.652 76 R CA -0.480 55.634 56.100 0.023 0.000 1.175 76 R CB 1.221 31.534 30.300 0.022 0.000 1.283 76 R HN 0.025 nan 8.270 nan 0.000 0.513 77 A N 2.906 125.739 122.820 0.022 0.000 2.666 77 A HA 0.249 4.569 4.320 0.000 0.000 0.312 77 A C 0.475 178.069 177.584 0.018 0.000 1.471 77 A CA -0.237 51.813 52.037 0.021 0.000 1.134 77 A CB 0.046 19.058 19.000 0.019 0.000 1.129 77 A HN 0.479 nan 8.150 nan 0.000 0.539 78 K N 1.905 122.316 120.400 0.019 0.000 2.493 78 K HA 0.271 4.591 4.320 0.000 0.000 0.207 78 K C 0.849 177.457 176.600 0.014 0.000 1.033 78 K CA 0.368 56.664 56.287 0.016 0.000 1.161 78 K CB 0.482 32.992 32.500 0.017 0.000 0.873 78 K HN 1.036 nan 8.250 nan 0.000 0.491 79 G N 2.092 110.901 108.800 0.014 0.000 2.247 79 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 79 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 79 G C -0.416 174.490 174.900 0.011 0.000 0.852 79 G CA 0.133 45.240 45.100 0.012 0.000 1.281 79 G HN 0.300 nan 8.290 nan 0.000 0.378 80 L N 1.154 122.384 121.223 0.012 0.000 2.504 80 L HA 0.312 4.652 4.340 0.000 0.000 0.265 80 L C 0.927 177.802 176.870 0.009 0.000 0.975 80 L CA -1.065 53.781 54.840 0.010 0.000 0.864 80 L CB 1.377 43.441 42.059 0.009 0.000 1.212 80 L HN 0.353 nan 8.230 nan 0.000 0.416 81 K N 1.046 121.450 120.400 0.008 0.000 2.558 81 K HA 0.105 4.425 4.320 0.000 0.000 0.276 81 K C 0.019 176.622 176.600 0.005 0.000 1.098 81 K CA -0.485 55.806 56.287 0.007 0.000 0.881 81 K CB 0.182 32.685 32.500 0.006 0.000 1.074 81 K HN 0.171 nan 8.250 nan 0.000 0.487 82 L N 1.041 122.266 121.223 0.004 0.000 2.506 82 L HA -0.071 4.269 4.340 0.000 0.000 0.281 82 L C 0.430 177.300 176.870 -0.001 0.000 1.228 82 L CA 1.244 56.085 54.840 0.002 0.000 0.850 82 L CB 0.368 42.428 42.059 0.001 0.000 1.110 82 L HN 0.748 nan 8.230 nan 0.000 0.496 83 E N 0.974 121.171 120.200 -0.004 0.000 2.436 83 E HA 0.227 4.577 4.350 0.000 0.000 0.167 83 E C 0.761 177.353 176.600 -0.013 0.000 0.898 83 E CA 0.809 57.205 56.400 -0.007 0.000 1.354 83 E CB -0.335 29.361 29.700 -0.006 0.000 1.442 83 E HN 0.829 nan 8.360 nan 0.000 0.671 84 G N 1.173 109.965 108.800 -0.013 0.000 3.163 84 G HA2 -0.424 3.536 3.960 0.000 0.000 0.227 84 G HA3 -0.424 3.536 3.960 0.000 0.000 0.227 84 G C 0.958 175.840 174.900 -0.030 0.000 1.300 84 G CA 0.867 45.955 45.100 -0.019 0.000 0.867 84 G HN 0.262 nan 8.290 nan 0.000 0.533 85 L N 0.824 122.027 121.223 -0.034 0.000 2.276 85 L HA 0.183 4.523 4.340 0.000 0.000 0.194 85 L C 2.573 179.416 176.870 -0.046 0.000 1.099 85 L CA 1.560 56.369 54.840 -0.052 0.000 0.800 85 L CB -0.673 41.354 42.059 -0.054 0.000 0.994 85 L HN 1.326 nan 8.230 nan 0.000 0.475 86 S N -0.867 114.817 115.700 -0.027 0.000 3.364 86 S HA -0.135 4.335 4.470 0.000 0.000 0.361 86 S C -1.550 173.044 174.600 -0.011 0.000 1.107 86 S CA 0.867 59.060 58.200 -0.011 0.000 1.029 86 S CB -2.010 61.190 63.200 0.001 0.000 0.912 86 S HN 0.346 nan 8.310 nan 0.000 0.513 87 P HA 0.158 nan 4.420 nan 0.000 0.212 87 P C 1.516 178.808 177.300 -0.013 0.000 1.131 87 P CA 0.794 63.853 63.100 -0.067 0.000 0.901 87 P CB -0.032 31.565 31.700 -0.172 0.000 0.788 88 K N 0.804 121.189 120.400 -0.026 0.000 2.049 88 K HA -0.226 4.094 4.320 0.000 0.000 0.219 88 K C 1.981 178.592 176.600 0.019 0.000 1.056 88 K CA 2.113 58.397 56.287 -0.005 0.000 0.946 88 K CB -0.867 31.626 32.500 -0.012 0.000 0.723 88 K HN 0.300 nan 8.250 nan 0.000 0.453 89 E N 1.517 121.728 120.200 0.017 0.000 2.058 89 E HA -0.201 4.149 4.350 0.000 0.000 0.194 89 E C 2.139 178.766 176.600 0.044 0.000 0.997 89 E CA 1.118 57.533 56.400 0.025 0.000 0.801 89 E CB -0.649 29.063 29.700 0.020 0.000 0.746 89 E HN 0.261 nan 8.360 nan 0.000 0.450 90 I N 1.484 122.092 120.570 0.063 0.000 2.151 90 I HA -0.246 3.924 4.170 0.000 0.000 0.243 90 I C 1.937 178.126 176.117 0.121 0.000 1.080 90 I CA 1.573 62.937 61.300 0.106 0.000 1.339 90 I CB -0.497 37.613 38.000 0.183 0.000 1.039 90 I HN 0.110 nan 8.210 nan 0.000 0.409 91 K N -0.305 120.173 120.400 0.131 0.000 2.525 91 K HA -0.106 4.214 4.320 0.000 0.000 0.192 91 K C 1.483 178.124 176.600 0.069 0.000 1.029 91 K CA 0.498 56.865 56.287 0.133 0.000 1.029 91 K CB 0.293 32.871 32.500 0.130 0.000 0.814 91 K HN 0.082 nan 8.250 nan 0.000 0.503 92 K N -0.416 120.014 120.400 0.050 0.000 2.638 92 K HA 0.134 4.454 4.320 0.000 0.000 0.207 92 K C 0.980 177.596 176.600 0.026 0.000 1.429 92 K CA 0.205 56.511 56.287 0.031 0.000 0.957 92 K CB 0.325 32.838 32.500 0.022 0.000 1.733 92 K HN -0.188 nan 8.250 nan 0.000 0.474 93 E N 2.411 122.626 120.200 0.025 0.000 2.448 93 E HA -0.174 4.176 4.350 0.000 0.000 0.203 93 E C 1.624 178.238 176.600 0.024 0.000 1.046 93 E CA 0.296 56.709 56.400 0.022 0.000 0.871 93 E CB -0.314 29.398 29.700 0.021 0.000 0.790 93 E HN 0.287 nan 8.360 nan 0.000 0.545 94 L N -0.201 121.041 121.223 0.032 0.000 2.002 94 L HA -0.258 4.082 4.340 0.000 0.000 0.242 94 L C 0.900 177.782 176.870 0.020 0.000 1.095 94 L CA 1.688 56.545 54.840 0.029 0.000 0.834 94 L CB 0.026 42.107 42.059 0.037 0.000 0.918 94 L HN 0.187 nan 8.230 nan 0.000 0.438 95 L N -3.375 117.860 121.223 0.020 0.000 3.094 95 L HA 0.275 4.615 4.340 0.000 0.000 0.247 95 L C -0.932 175.948 176.870 0.017 0.000 0.923 95 L CA -0.161 54.689 54.840 0.016 0.000 1.083 95 L CB 0.348 42.415 42.059 0.014 0.000 1.629 95 L HN 0.445 nan 8.230 nan 0.000 0.394 96 K N 0.000 120.409 120.400 0.015 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543