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 3oi3_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 0.011 0.000 1.107 8 S CB 0.000 63.214 63.200 0.024 0.000 0.593 9 G N 1.965 110.761 108.800 -0.006 0.000 3.431 9 G HA2 0.457 4.417 3.960 -0.000 0.000 0.152 9 G HA3 0.457 4.417 3.960 -0.000 0.000 0.152 9 G C -0.042 174.847 174.900 -0.017 0.000 1.206 9 G CA 1.054 46.151 45.100 -0.005 0.000 1.462 9 G HN 0.535 nan 8.290 nan 0.000 0.729 10 K N -2.869 117.520 120.400 -0.018 0.000 2.056 10 K HA -0.189 4.131 4.320 -0.000 0.000 0.434 10 K C 1.507 178.083 176.600 -0.039 0.000 0.380 10 K CA 1.030 57.289 56.287 -0.046 0.000 1.928 10 K CB -0.997 31.468 32.500 -0.059 0.000 0.559 10 K HN 0.527 nan 8.250 nan 0.000 0.341 11 R N -0.078 120.425 120.500 0.005 0.000 2.036 11 R HA -0.210 4.130 4.340 -0.000 0.000 0.114 11 R C -1.410 174.922 176.300 0.052 0.000 0.935 11 R CA 2.677 58.818 56.100 0.068 0.000 1.706 11 R CB -2.879 27.533 30.300 0.188 0.000 0.434 11 R HN 0.476 nan 8.270 nan 0.000 0.665 12 P HA 0.139 nan 4.420 nan 0.000 0.224 12 P C 1.635 178.850 177.300 -0.142 0.000 1.157 12 P CA 1.210 64.280 63.100 -0.049 0.000 0.799 12 P CB 0.058 31.725 31.700 -0.056 0.000 0.809 13 I N -2.906 117.512 120.570 -0.254 0.000 3.025 13 I HA 0.214 4.384 4.170 -0.000 0.000 0.236 13 I C -0.004 176.007 176.117 -0.177 0.000 1.063 13 I CA 0.371 61.450 61.300 -0.369 0.000 1.476 13 I CB 0.664 38.258 38.000 -0.678 0.000 1.331 13 I HN -0.278 nan 8.210 nan 0.000 0.457 14 V N 0.133 119.966 119.914 -0.135 0.000 2.475 14 V HA 0.290 4.410 4.120 -0.000 0.000 0.290 14 V C -0.283 175.768 176.094 -0.073 0.000 1.795 14 V CA -0.489 61.762 62.300 -0.082 0.000 0.802 14 V CB 0.505 32.288 31.823 -0.067 0.000 1.314 14 V HN 0.754 nan 8.190 nan 0.000 0.350 15 A N 3.861 126.647 122.820 -0.056 0.000 2.311 15 A HA 0.757 5.077 4.320 -0.000 0.000 0.272 15 A C 0.128 177.664 177.584 -0.080 0.000 1.438 15 A CA 0.573 52.575 52.037 -0.059 0.000 0.819 15 A CB 0.056 19.030 19.000 -0.043 0.000 1.336 15 A HN 1.535 nan 8.150 nan 0.000 0.528 16 N N -0.687 117.944 118.700 -0.115 0.000 2.269 16 N HA 0.443 5.183 4.740 -0.000 0.000 0.304 16 N C -0.681 174.692 175.510 -0.228 0.000 1.072 16 N CA 0.039 52.980 53.050 -0.182 0.000 0.802 16 N CB 1.642 39.966 38.487 -0.271 0.000 1.348 16 N HN 0.642 nan 8.380 nan 0.000 0.484 17 S N 0.521 116.105 115.700 -0.193 0.000 2.713 17 S HA 0.625 5.095 4.470 -0.000 0.000 0.277 17 S C -0.001 174.511 174.600 -0.147 0.000 1.168 17 S CA -0.715 57.406 58.200 -0.132 0.000 0.994 17 S CB 0.422 63.578 63.200 -0.073 0.000 1.054 17 S HN 0.461 nan 8.310 nan 0.000 0.555 18 I N 1.377 121.924 120.570 -0.038 0.000 2.359 18 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 18 I C -0.014 176.118 176.117 0.024 0.000 1.018 18 I CA 0.014 61.335 61.300 0.035 0.000 1.173 18 I CB 1.132 39.187 38.000 0.091 0.000 1.326 18 I HN 0.629 nan 8.210 nan 0.000 0.462 19 Q N 4.931 124.746 119.800 0.025 0.000 2.235 19 Q HA 0.565 4.905 4.340 -0.000 0.000 0.256 19 Q C -0.091 175.930 176.000 0.034 0.000 0.951 19 Q CA -1.072 54.742 55.803 0.019 0.000 0.890 19 Q CB 1.912 30.655 28.738 0.008 0.000 1.279 19 Q HN 0.343 nan 8.270 nan 0.000 0.444 20 R N 1.015 121.530 120.500 0.025 0.000 2.652 20 R HA 0.329 4.669 4.340 -0.000 0.000 0.271 20 R C -0.082 176.232 176.300 0.023 0.000 1.129 20 R CA -0.462 55.653 56.100 0.025 0.000 1.200 20 R CB 0.380 30.691 30.300 0.018 0.000 1.146 20 R HN 0.373 nan 8.270 nan 0.000 0.581 21 R N -0.094 120.418 120.500 0.021 0.000 2.629 21 R HA 0.260 4.600 4.340 -0.000 0.000 0.277 21 R C -0.779 175.529 176.300 0.014 0.000 1.637 21 R CA -0.353 55.758 56.100 0.018 0.000 1.663 21 R CB 0.258 30.571 30.300 0.020 0.000 1.228 21 R HN 0.790 nan 8.270 nan 0.000 0.632 22 G N 2.527 111.334 108.800 0.012 0.000 2.150 22 G HA2 0.023 3.983 3.960 -0.000 0.000 0.250 22 G HA3 0.023 3.983 3.960 -0.000 0.000 0.250 22 G C -0.379 174.527 174.900 0.009 0.000 1.179 22 G CA -0.021 45.085 45.100 0.009 0.000 0.934 22 G HN 0.292 nan 8.290 nan 0.000 0.453 23 K N 1.808 122.212 120.400 0.008 0.000 2.562 23 K HA 0.555 4.874 4.320 -0.000 0.000 0.206 23 K C 0.425 177.029 176.600 0.006 0.000 1.033 23 K CA -0.342 55.949 56.287 0.007 0.000 1.029 23 K CB 0.641 33.146 32.500 0.008 0.000 1.393 23 K HN 0.642 nan 8.250 nan 0.000 0.539 24 A N 2.194 125.017 122.820 0.006 0.000 2.272 24 A HA 0.647 4.967 4.320 -0.000 0.000 0.275 24 A C -0.625 176.962 177.584 0.004 0.000 1.096 24 A CA -0.332 51.708 52.037 0.005 0.000 0.822 24 A CB 0.464 19.466 19.000 0.005 0.000 1.088 24 A HN 0.507 nan 8.150 nan 0.000 0.495 25 K N 0.321 120.723 120.400 0.004 0.000 2.565 25 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 25 K C -1.398 175.204 176.600 0.003 0.000 0.956 25 K CA -0.654 55.635 56.287 0.003 0.000 0.809 25 K CB 1.290 33.792 32.500 0.003 0.000 1.267 25 K HN 1.005 nan 8.250 nan 0.000 0.438 26 R N 1.826 122.327 120.500 0.003 0.000 3.084 26 R HA 0.223 4.563 4.340 -0.000 0.000 0.280 26 R C -0.712 175.590 176.300 0.002 0.000 0.935 26 R CA -0.798 55.303 56.100 0.002 0.000 0.815 26 R CB -0.455 29.847 30.300 0.003 0.000 1.457 26 R HN 0.534 nan 8.270 nan 0.000 0.499 27 E N -0.573 119.628 120.200 0.002 0.000 2.205 27 E HA 0.571 4.921 4.350 -0.000 0.000 0.219 27 E C 0.370 176.971 176.600 0.002 0.000 0.948 27 E CA 0.433 56.834 56.400 0.002 0.000 0.993 27 E CB 0.308 30.009 29.700 0.002 0.000 1.441 27 E HN 0.843 nan 8.360 nan 0.000 0.511 28 G N -1.430 107.371 108.800 0.002 0.000 3.584 28 G HA2 0.237 4.197 3.960 -0.000 0.000 0.223 28 G HA3 0.237 4.197 3.960 -0.000 0.000 0.223 28 G C 0.675 175.576 174.900 0.002 0.000 0.932 28 G CA 0.159 45.260 45.100 0.002 0.000 1.111 28 G HN 0.737 nan 8.290 nan 0.000 0.689 29 G N -1.150 107.651 108.800 0.002 0.000 2.180 29 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.263 29 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.263 29 G C 0.331 175.232 174.900 0.001 0.000 0.989 29 G CA 0.911 46.012 45.100 0.001 0.000 0.692 29 G HN 1.548 nan 8.290 nan 0.000 0.526 30 V N -0.073 119.841 119.914 0.001 0.000 2.465 30 V HA 0.691 4.811 4.120 -0.000 0.000 0.263 30 V C 0.911 177.006 176.094 0.001 0.000 0.981 30 V CA 0.325 62.626 62.300 0.001 0.000 0.838 30 V CB 0.286 32.110 31.823 0.001 0.000 1.068 30 V HN 1.942 nan 8.190 nan 0.000 0.458 31 G N 4.645 113.446 108.800 0.001 0.000 2.785 31 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 31 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 31 G C -0.210 174.690 174.900 0.001 0.000 1.251 31 G CA 0.078 45.178 45.100 0.001 0.000 1.129 31 G HN 0.487 nan 8.290 nan 0.000 0.573 32 K N 0.446 120.846 120.400 0.001 0.000 1.884 32 K HA 0.482 4.802 4.320 -0.000 0.000 0.250 32 K C 0.815 177.415 176.600 0.001 0.000 1.009 32 K CA -0.364 55.924 56.287 0.001 0.000 0.925 32 K CB 0.752 33.253 32.500 0.001 0.000 1.839 32 K HN 0.707 nan 8.250 nan 0.000 0.735 33 K N 0.626 121.027 120.400 0.002 0.000 2.633 33 K HA 0.134 4.454 4.320 -0.000 0.000 0.283 33 K C 0.029 176.630 176.600 0.002 0.000 1.081 33 K CA -0.119 56.169 56.287 0.002 0.000 0.923 33 K CB -0.068 32.433 32.500 0.002 0.000 1.110 33 K HN 0.565 nan 8.250 nan 0.000 0.480 34 T N -0.831 113.724 114.554 0.002 0.000 3.802 34 T HA 0.206 4.556 4.350 -0.000 0.000 0.397 34 T C -1.772 172.929 174.700 0.003 0.000 1.404 34 T CA -0.605 61.496 62.100 0.002 0.000 1.151 34 T CB 0.949 69.819 68.868 0.002 0.000 1.329 34 T HN 0.861 nan 8.240 nan 0.000 0.474 35 T N 1.385 115.941 114.554 0.003 0.000 2.937 35 T HA 0.669 5.019 4.350 -0.000 0.000 0.297 35 T C 0.761 175.463 174.700 0.003 0.000 0.991 35 T CA -0.102 62.000 62.100 0.003 0.000 0.990 35 T CB 1.148 70.017 68.868 0.003 0.000 0.991 35 T HN 1.280 nan 8.240 nan 0.000 0.440 36 G N 4.140 112.942 108.800 0.004 0.000 2.369 36 G HA2 0.223 4.183 3.960 -0.000 0.000 0.287 36 G HA3 0.223 4.183 3.960 -0.000 0.000 0.287 36 G C 0.959 175.862 174.900 0.004 0.000 1.009 36 G CA -0.518 44.584 45.100 0.004 0.000 1.393 36 G HN 0.792 nan 8.290 nan 0.000 0.432 37 I N 1.221 121.793 120.570 0.004 0.000 2.756 37 I HA 0.010 4.180 4.170 -0.000 0.000 0.262 37 I C 1.159 177.278 176.117 0.005 0.000 1.225 37 I CA 1.106 62.408 61.300 0.004 0.000 1.472 37 I CB -0.137 37.865 38.000 0.004 0.000 1.094 37 I HN 0.423 nan 8.210 nan 0.000 0.454 38 S N 0.639 116.342 115.700 0.005 0.000 2.354 38 S HA 0.148 4.618 4.470 -0.000 0.000 0.306 38 S C -0.716 173.888 174.600 0.008 0.000 0.900 38 S CA -0.808 57.395 58.200 0.006 0.000 0.921 38 S CB 0.298 63.501 63.200 0.006 0.000 1.209 38 S HN 0.142 nan 8.310 nan 0.000 0.433 39 K N 3.559 123.964 120.400 0.008 0.000 2.368 39 K HA 0.379 4.699 4.320 -0.000 0.000 0.282 39 K C 0.129 176.736 176.600 0.011 0.000 1.035 39 K CA -0.577 55.716 56.287 0.010 0.000 0.973 39 K CB 0.650 33.156 32.500 0.010 0.000 0.957 39 K HN 0.434 nan 8.250 nan 0.000 0.474 40 R N 2.361 122.870 120.500 0.014 0.000 2.771 40 R HA 0.266 4.606 4.340 -0.000 0.000 0.274 40 R C -0.982 175.331 176.300 0.022 0.000 0.987 40 R CA -0.834 55.275 56.100 0.015 0.000 0.908 40 R CB 1.475 31.783 30.300 0.013 0.000 1.213 40 R HN 0.532 nan 8.270 nan 0.000 0.468 41 R N 2.673 123.187 120.500 0.024 0.000 2.267 41 R HA 0.147 4.487 4.340 -0.000 0.000 0.319 41 R C 0.173 176.506 176.300 0.055 0.000 1.067 41 R CA -0.019 56.104 56.100 0.039 0.000 0.936 41 R CB 0.903 31.225 30.300 0.036 0.000 1.006 41 R HN 0.623 nan 8.270 nan 0.000 0.452 42 Q N 1.988 121.833 119.800 0.074 0.000 2.427 42 Q HA 0.323 4.663 4.340 -0.000 0.000 0.232 42 Q C -1.383 174.727 176.000 0.184 0.000 1.018 42 Q CA -0.757 55.106 55.803 0.101 0.000 0.965 42 Q CB 1.477 30.257 28.738 0.069 0.000 1.232 42 Q HN 0.509 nan 8.270 nan 0.000 0.510 43 Y N 1.508 121.810 120.300 0.003 0.000 2.287 43 Y HA 0.358 4.908 4.550 -0.000 0.000 0.325 43 Y C -2.568 173.334 175.900 0.004 0.000 1.139 43 Y CA -1.912 56.190 58.100 0.003 0.000 1.167 43 Y CB 1.665 40.126 38.460 0.003 0.000 1.158 43 Y HN 0.373 nan 8.280 nan 0.000 0.434 44 P HA 0.252 nan 4.420 nan 0.000 0.291 44 P C -0.962 176.213 177.300 -0.208 0.000 1.378 44 P CA -0.130 62.905 63.100 -0.108 0.000 0.853 44 P CB 0.930 32.583 31.700 -0.077 0.000 1.002 45 N N 3.187 121.797 118.700 -0.151 0.000 2.530 45 N HA 0.186 4.926 4.740 -0.000 0.000 0.277 45 N C 0.354 175.813 175.510 -0.086 0.000 1.168 45 N CA -0.382 52.576 53.050 -0.152 0.000 0.979 45 N CB 0.866 39.317 38.487 -0.060 0.000 1.141 45 N HN 0.237 nan 8.380 nan 0.000 0.459 46 L N 0.141 121.315 121.223 -0.081 0.000 2.467 46 L HA 0.158 4.498 4.340 -0.000 0.000 0.270 46 L C 1.009 177.869 176.870 -0.017 0.000 1.205 46 L CA -0.170 54.644 54.840 -0.044 0.000 0.828 46 L CB -0.084 41.948 42.059 -0.045 0.000 1.101 46 L HN 0.312 nan 8.230 nan 0.000 0.479 47 Q N 1.897 121.697 119.800 0.001 0.000 2.580 47 Q HA -0.042 4.298 4.340 -0.000 0.000 0.232 47 Q C 0.494 176.506 176.000 0.019 0.000 1.326 47 Q CA 0.264 56.075 55.803 0.013 0.000 0.887 47 Q CB 0.138 28.889 28.738 0.022 0.000 1.617 47 Q HN 0.669 nan 8.270 nan 0.000 0.554 48 K N 1.571 121.980 120.400 0.015 0.000 2.011 48 K HA -0.014 4.306 4.320 -0.000 0.000 0.215 48 K C -0.069 176.549 176.600 0.030 0.000 0.978 48 K CA 0.802 57.101 56.287 0.020 0.000 1.028 48 K CB -0.462 32.049 32.500 0.018 0.000 0.968 48 K HN 0.334 nan 8.250 nan 0.000 0.511 49 V N -1.076 118.857 119.914 0.031 0.000 3.494 49 V HA -0.219 3.901 4.120 -0.000 0.000 0.500 49 V C -0.073 176.048 176.094 0.046 0.000 0.682 49 V CA 0.805 63.127 62.300 0.037 0.000 2.050 49 V CB -0.592 31.254 31.823 0.037 0.000 2.483 49 V HN 0.700 nan 8.190 nan 0.000 0.507 50 R N 1.644 122.173 120.500 0.048 0.000 2.604 50 R HA 0.827 5.167 4.340 -0.000 0.000 0.287 50 R C -1.200 175.139 176.300 0.065 0.000 0.970 50 R CA -0.669 55.466 56.100 0.058 0.000 0.946 50 R CB 1.951 32.279 30.300 0.046 0.000 1.127 50 R HN 0.613 nan 8.270 nan 0.000 0.473 51 V N 4.633 124.597 119.914 0.083 0.000 2.445 51 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 51 V C -0.185 175.966 176.094 0.096 0.000 1.014 51 V CA -0.787 61.551 62.300 0.062 0.000 0.852 51 V CB 1.291 33.090 31.823 -0.039 0.000 1.021 51 V HN 0.814 nan 8.190 nan 0.000 0.435 52 R N 2.119 122.665 120.500 0.077 0.000 2.726 52 R HA 0.795 5.134 4.340 -0.000 0.000 0.272 52 R C -0.575 175.771 176.300 0.078 0.000 1.097 52 R CA -0.260 55.884 56.100 0.074 0.000 1.198 52 R CB 1.351 31.686 30.300 0.058 0.000 1.114 52 R HN 0.444 nan 8.270 nan 0.000 0.550 53 V N -0.855 119.106 119.914 0.079 0.000 3.300 53 V HA 0.256 4.376 4.120 -0.000 0.000 0.289 53 V C -0.071 176.069 176.094 0.077 0.000 1.533 53 V CA -0.054 62.294 62.300 0.081 0.000 1.059 53 V CB 1.962 33.823 31.823 0.064 0.000 1.161 53 V HN 0.886 nan 8.190 nan 0.000 0.462 54 A N 1.333 124.203 122.820 0.084 0.000 1.841 54 A HA 0.178 4.498 4.320 -0.000 0.000 0.214 54 A C 2.189 179.807 177.584 0.057 0.000 1.195 54 A CA 2.402 54.481 52.037 0.069 0.000 0.611 54 A CB -1.461 17.585 19.000 0.076 0.000 0.835 54 A HN 2.211 nan 8.150 nan 0.000 0.443 55 G N -1.125 107.713 108.800 0.063 0.000 3.135 55 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.315 55 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.315 55 G C 1.493 176.415 174.900 0.037 0.000 1.187 55 G CA 2.339 47.471 45.100 0.053 0.000 1.089 55 G HN 0.604 nan 8.290 nan 0.000 0.972 56 Q N -1.521 118.298 119.800 0.032 0.000 2.341 56 Q HA 0.248 4.588 4.340 -0.000 0.000 0.173 56 Q C 0.312 176.326 176.000 0.023 0.000 0.659 56 Q CA 0.918 56.734 55.803 0.022 0.000 0.776 56 Q CB 0.597 29.342 28.738 0.011 0.000 1.108 56 Q HN 0.536 nan 8.270 nan 0.000 0.538 57 E N 0.651 120.860 120.200 0.015 0.000 3.909 57 E HA 0.307 4.657 4.350 -0.000 0.000 0.236 57 E C -0.770 175.832 176.600 0.003 0.000 1.222 57 E CA -0.070 56.339 56.400 0.015 0.000 1.205 57 E CB 0.635 30.340 29.700 0.009 0.000 1.249 57 E HN 0.251 nan 8.360 nan 0.000 0.411 58 I N 0.684 121.263 120.570 0.014 0.000 2.385 58 I HA 0.253 4.423 4.170 -0.000 0.000 0.294 58 I C 0.473 176.589 176.117 -0.001 0.000 0.988 58 I CA -0.157 61.129 61.300 -0.024 0.000 1.265 58 I CB 1.666 39.663 38.000 -0.004 0.000 1.388 58 I HN -0.109 nan 8.210 nan 0.000 0.480 59 T N 5.657 120.153 114.554 -0.097 0.000 2.829 59 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 59 T C -0.926 173.678 174.700 -0.161 0.000 0.999 59 T CA -0.315 61.765 62.100 -0.034 0.000 0.983 59 T CB 0.558 69.409 68.868 -0.028 0.000 0.968 59 T HN 0.119 nan 8.240 nan 0.000 0.446 60 F N 2.096 122.015 119.950 -0.051 0.000 2.507 60 F HA 0.467 4.994 4.527 -0.000 0.000 0.325 60 F C 0.860 176.637 175.800 -0.037 0.000 1.116 60 F CA -1.066 56.903 58.000 -0.050 0.000 0.930 60 F CB 1.521 40.477 39.000 -0.073 0.000 1.146 60 F HN 0.260 nan 8.300 nan 0.000 0.447 61 R N 2.689 123.261 120.500 0.120 0.000 2.612 61 R HA 0.374 4.714 4.340 -0.000 0.000 0.273 61 R C -0.798 175.561 176.300 0.100 0.000 1.376 61 R CA -0.247 55.901 56.100 0.081 0.000 1.171 61 R CB 0.684 31.005 30.300 0.034 0.000 1.151 61 R HN 0.399 nan 8.270 nan 0.000 0.560 62 V N 1.572 121.547 119.914 0.101 0.000 2.667 62 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 62 V C -0.138 175.981 176.094 0.041 0.000 1.048 62 V CA -0.856 61.481 62.300 0.062 0.000 0.928 62 V CB 1.829 33.670 31.823 0.030 0.000 1.004 62 V HN 0.759 nan 8.190 nan 0.000 0.444 63 A N 5.622 128.455 122.820 0.023 0.000 2.505 63 A HA 0.572 4.892 4.320 -0.000 0.000 0.271 63 A C 0.794 178.432 177.584 0.090 0.000 1.112 63 A CA 0.441 52.503 52.037 0.042 0.000 0.781 63 A CB -0.453 18.558 19.000 0.019 0.000 1.059 63 A HN 1.833 nan 8.150 nan 0.000 0.508 64 A N 3.451 126.311 122.820 0.067 0.000 2.540 64 A HA 0.428 4.748 4.320 -0.000 0.000 0.264 64 A C 1.267 178.896 177.584 0.075 0.000 1.080 64 A CA 0.922 52.998 52.037 0.065 0.000 0.776 64 A CB -0.689 18.339 19.000 0.046 0.000 1.011 64 A HN 2.459 nan 8.150 nan 0.000 0.514 65 S N 1.298 117.042 115.700 0.073 0.000 4.175 65 S HA -0.069 4.401 4.470 -0.000 0.000 0.111 65 S C 0.277 174.814 174.600 -0.106 0.000 0.994 65 S CA 0.500 58.712 58.200 0.020 0.000 0.926 65 S CB -1.538 61.715 63.200 0.090 0.000 0.707 65 S HN 0.992 nan 8.310 nan 0.000 0.764 66 H N 0.178 119.241 119.070 -0.012 0.000 3.770 66 H HA 0.378 4.934 4.556 -0.000 0.000 0.264 66 H C 1.593 176.893 175.328 -0.048 0.000 1.164 66 H CA 0.277 56.307 56.048 -0.029 0.000 1.158 66 H CB 0.227 29.967 29.762 -0.037 0.000 1.653 66 H HN 0.289 nan 8.280 nan 0.000 0.795 67 I N 2.517 123.131 120.570 0.073 0.000 2.113 67 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 67 I C -0.365 175.802 176.117 0.084 0.000 1.057 67 I CA 1.883 63.211 61.300 0.047 0.000 1.314 67 I CB -1.387 36.673 38.000 0.100 0.000 1.022 67 I HN 0.211 nan 8.210 nan 0.000 0.408 68 P HA -0.257 nan 4.420 nan 0.000 0.214 68 P C 1.459 178.805 177.300 0.077 0.000 1.169 68 P CA 1.796 64.985 63.100 0.149 0.000 0.908 68 P CB -0.266 31.452 31.700 0.029 0.000 0.791 69 K N 0.192 120.595 120.400 0.004 0.000 2.144 69 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 69 K C 2.078 178.602 176.600 -0.127 0.000 1.047 69 K CA 1.148 57.422 56.287 -0.021 0.000 0.927 69 K CB -1.543 30.991 32.500 0.057 0.000 0.716 69 K HN -0.005 nan 8.250 nan 0.000 0.454 70 V N 0.078 119.835 119.914 -0.262 0.000 2.233 70 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 70 V C 2.002 177.834 176.094 -0.437 0.000 1.050 70 V CA 2.200 64.147 62.300 -0.589 0.000 1.010 70 V CB -0.635 30.684 31.823 -0.841 0.000 0.637 70 V HN 0.270 nan 8.190 nan 0.000 0.444 71 Y N 0.071 120.278 120.300 -0.156 0.000 2.128 71 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 71 Y C 2.629 178.487 175.900 -0.070 0.000 1.154 71 Y CA 1.783 59.828 58.100 -0.091 0.000 1.149 71 Y CB -0.336 38.088 38.460 -0.061 0.000 0.976 71 Y HN 0.232 nan 8.280 nan 0.000 0.505 72 E N 0.480 120.723 120.200 0.071 0.000 2.455 72 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 72 E C 1.642 178.243 176.600 0.002 0.000 1.045 72 E CA 0.682 57.100 56.400 0.030 0.000 0.872 72 E CB -0.156 29.553 29.700 0.014 0.000 0.792 72 E HN 0.539 nan 8.360 nan 0.000 0.542 73 L N -0.952 120.249 121.223 -0.036 0.000 2.286 73 L HA -0.026 4.314 4.340 -0.000 0.000 0.203 73 L C 2.399 179.268 176.870 -0.002 0.000 1.068 73 L CA 0.170 54.992 54.840 -0.030 0.000 0.811 73 L CB -0.233 41.781 42.059 -0.074 0.000 0.989 73 L HN -0.021 nan 8.230 nan 0.000 0.467 74 V N 0.236 120.144 119.914 -0.010 0.000 2.594 74 V HA -0.205 3.914 4.120 -0.000 0.000 0.253 74 V C 1.519 177.643 176.094 0.049 0.000 1.069 74 V CA 1.401 63.721 62.300 0.034 0.000 1.082 74 V CB -0.300 31.558 31.823 0.059 0.000 0.680 74 V HN 0.340 nan 8.190 nan 0.000 0.469 75 E N 1.233 121.461 120.200 0.047 0.000 2.452 75 E HA 0.119 4.469 4.350 -0.000 0.000 0.293 75 E C -0.377 176.238 176.600 0.027 0.000 1.535 75 E CA -0.048 56.375 56.400 0.038 0.000 1.816 75 E CB -0.101 29.622 29.700 0.038 0.000 1.494 75 E HN 0.354 nan 8.360 nan 0.000 0.464 76 R N 0.292 120.808 120.500 0.027 0.000 2.797 76 R HA 0.261 4.601 4.340 -0.000 0.000 0.274 76 R C -0.867 175.448 176.300 0.025 0.000 1.652 76 R CA -0.478 55.636 56.100 0.023 0.000 1.175 76 R CB 1.240 31.553 30.300 0.022 0.000 1.283 76 R HN 0.017 nan 8.270 nan 0.000 0.513 77 A N 2.921 125.754 122.820 0.022 0.000 2.666 77 A HA 0.244 4.564 4.320 -0.000 0.000 0.312 77 A C 0.473 178.068 177.584 0.018 0.000 1.471 77 A CA -0.230 51.820 52.037 0.021 0.000 1.134 77 A CB 0.035 19.046 19.000 0.019 0.000 1.129 77 A HN 0.480 nan 8.150 nan 0.000 0.539 78 K N 1.876 122.287 120.400 0.019 0.000 2.493 78 K HA 0.274 4.594 4.320 -0.000 0.000 0.207 78 K C 0.841 177.449 176.600 0.014 0.000 1.033 78 K CA 0.359 56.656 56.287 0.016 0.000 1.161 78 K CB 0.505 33.015 32.500 0.017 0.000 0.873 78 K HN 1.027 nan 8.250 nan 0.000 0.491 79 G N 2.112 110.921 108.800 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 -0.411 174.495 174.900 0.011 0.000 0.852 79 G CA 0.124 45.232 45.100 0.012 0.000 1.281 79 G HN 0.300 nan 8.290 nan 0.000 0.378 80 L N 1.263 122.493 121.223 0.012 0.000 2.504 80 L HA 0.310 4.649 4.340 -0.000 0.000 0.265 80 L C 0.940 177.815 176.870 0.010 0.000 0.975 80 L CA -1.060 53.786 54.840 0.010 0.000 0.864 80 L CB 1.346 43.411 42.059 0.010 0.000 1.212 80 L HN 0.358 nan 8.230 nan 0.000 0.416 81 K N 1.015 121.420 120.400 0.008 0.000 2.558 81 K HA 0.093 4.413 4.320 -0.000 0.000 0.276 81 K C 0.035 176.638 176.600 0.005 0.000 1.098 81 K CA -0.482 55.809 56.287 0.007 0.000 0.881 81 K CB 0.186 32.690 32.500 0.006 0.000 1.074 81 K HN 0.169 nan 8.250 nan 0.000 0.487 82 L N 1.047 122.272 121.223 0.004 0.000 2.506 82 L HA -0.075 4.265 4.340 -0.000 0.000 0.281 82 L C 0.427 177.296 176.870 -0.001 0.000 1.228 82 L CA 1.251 56.092 54.840 0.002 0.000 0.850 82 L CB 0.333 42.393 42.059 0.001 0.000 1.110 82 L HN 0.750 nan 8.230 nan 0.000 0.496 83 E N 0.984 121.181 120.200 -0.004 0.000 2.513 83 E HA 0.231 4.581 4.350 -0.000 0.000 0.159 83 E C 0.761 177.353 176.600 -0.013 0.000 0.884 83 E CA 0.802 57.198 56.400 -0.007 0.000 1.351 83 E CB -0.343 29.354 29.700 -0.006 0.000 1.203 83 E HN 0.832 nan 8.360 nan 0.000 0.584 84 G N 1.157 109.949 108.800 -0.013 0.000 3.163 84 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.227 84 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.227 84 G C 0.956 175.838 174.900 -0.029 0.000 1.300 84 G CA 0.904 45.993 45.100 -0.019 0.000 0.867 84 G HN 0.269 nan 8.290 nan 0.000 0.533 85 L N 0.793 121.996 121.223 -0.033 0.000 2.276 85 L HA 0.181 4.521 4.340 -0.000 0.000 0.194 85 L C 2.579 179.423 176.870 -0.044 0.000 1.099 85 L CA 1.551 56.361 54.840 -0.051 0.000 0.800 85 L CB -0.673 41.354 42.059 -0.053 0.000 0.994 85 L HN 1.316 nan 8.230 nan 0.000 0.475 86 S N -0.903 114.782 115.700 -0.026 0.000 3.364 86 S HA -0.136 4.334 4.470 -0.000 0.000 0.361 86 S C -1.549 173.046 174.600 -0.009 0.000 1.107 86 S CA 0.871 59.065 58.200 -0.010 0.000 1.029 86 S CB -2.045 61.156 63.200 0.002 0.000 0.912 86 S HN 0.345 nan 8.310 nan 0.000 0.513 87 P HA 0.153 nan 4.420 nan 0.000 0.212 87 P C 1.521 178.813 177.300 -0.014 0.000 1.131 87 P CA 0.810 63.870 63.100 -0.066 0.000 0.901 87 P CB -0.040 31.558 31.700 -0.171 0.000 0.788 88 K N 0.781 121.165 120.400 -0.027 0.000 2.049 88 K HA -0.230 4.090 4.320 -0.000 0.000 0.219 88 K C 1.982 178.593 176.600 0.018 0.000 1.056 88 K CA 2.142 58.426 56.287 -0.006 0.000 0.946 88 K CB -0.864 31.629 32.500 -0.013 0.000 0.723 88 K HN 0.309 nan 8.250 nan 0.000 0.453 89 E N 1.489 121.699 120.200 0.017 0.000 2.058 89 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 89 E C 2.136 178.762 176.600 0.044 0.000 0.997 89 E CA 1.114 57.529 56.400 0.025 0.000 0.801 89 E CB -0.633 29.079 29.700 0.020 0.000 0.746 89 E HN 0.264 nan 8.360 nan 0.000 0.450 90 I N 1.446 122.054 120.570 0.063 0.000 2.151 90 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 90 I C 1.873 178.062 176.117 0.120 0.000 1.080 90 I CA 1.533 62.896 61.300 0.105 0.000 1.339 90 I CB -0.470 37.639 38.000 0.181 0.000 1.039 90 I HN 0.104 nan 8.210 nan 0.000 0.409 91 K N -0.302 120.176 120.400 0.129 0.000 2.487 91 K HA -0.091 4.229 4.320 -0.000 0.000 0.192 91 K C 1.416 178.057 176.600 0.069 0.000 1.027 91 K CA 0.431 56.798 56.287 0.132 0.000 1.054 91 K CB 0.325 32.904 32.500 0.131 0.000 0.824 91 K HN 0.073 nan 8.250 nan 0.000 0.510 92 K N -0.490 119.940 120.400 0.050 0.000 2.763 92 K HA 0.133 4.453 4.320 -0.000 0.000 0.207 92 K C 0.936 177.551 176.600 0.026 0.000 1.532 92 K CA 0.192 56.498 56.287 0.031 0.000 1.059 92 K CB 0.347 32.860 32.500 0.022 0.000 1.854 92 K HN -0.184 nan 8.250 nan 0.000 0.497 93 E N 2.404 122.619 120.200 0.025 0.000 2.455 93 E HA -0.169 4.181 4.350 -0.000 0.000 0.202 93 E C 1.624 178.239 176.600 0.024 0.000 1.045 93 E CA 0.299 56.713 56.400 0.022 0.000 0.872 93 E CB -0.291 29.421 29.700 0.021 0.000 0.792 93 E HN 0.287 nan 8.360 nan 0.000 0.542 94 L N -0.193 121.049 121.223 0.032 0.000 2.002 94 L HA -0.255 4.085 4.340 -0.000 0.000 0.242 94 L C 0.902 177.785 176.870 0.020 0.000 1.095 94 L CA 1.681 56.538 54.840 0.028 0.000 0.834 94 L CB 0.026 42.107 42.059 0.036 0.000 0.918 94 L HN 0.185 nan 8.230 nan 0.000 0.438 95 L N -3.368 117.866 121.223 0.020 0.000 3.094 95 L HA 0.274 4.614 4.340 -0.000 0.000 0.247 95 L C -0.938 175.942 176.870 0.017 0.000 0.923 95 L CA -0.160 54.689 54.840 0.016 0.000 1.083 95 L CB 0.354 42.422 42.059 0.014 0.000 1.629 95 L HN 0.444 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