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 3ohj_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 0.000 174.599 174.600 -0.002 0.000 1.055 8 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 8 S CB 0.000 63.209 63.200 0.015 0.000 0.593 9 G N 2.360 111.150 108.800 -0.017 0.000 2.649 9 G HA2 0.471 4.431 3.960 -0.000 0.000 0.078 9 G HA3 0.471 4.431 3.960 -0.000 0.000 0.078 9 G C -0.358 174.526 174.900 -0.027 0.000 1.110 9 G CA 0.829 45.920 45.100 -0.015 0.000 1.269 9 G HN 0.539 nan 8.290 nan 0.000 0.581 10 K N -3.132 117.250 120.400 -0.029 0.000 2.179 10 K HA -0.105 4.215 4.320 -0.000 0.000 0.220 10 K C 1.321 177.895 176.600 -0.043 0.000 2.434 10 K CA 0.726 56.980 56.287 -0.054 0.000 1.317 10 K CB -0.632 31.833 32.500 -0.059 0.000 2.670 10 K HN 0.898 nan 8.250 nan 0.000 0.316 11 R N -0.142 120.358 120.500 -0.001 0.000 2.673 11 R HA -0.159 4.181 4.340 -0.000 0.000 0.109 11 R C -1.526 174.813 176.300 0.066 0.000 0.893 11 R CA 2.162 58.296 56.100 0.058 0.000 1.618 11 R CB -2.949 27.428 30.300 0.129 0.000 0.579 11 R HN 0.414 nan 8.270 nan 0.000 0.681 12 P HA 0.053 nan 4.420 nan 0.000 0.220 12 P C 1.655 178.962 177.300 0.011 0.000 1.148 12 P CA 1.550 64.683 63.100 0.055 0.000 0.803 12 P CB -0.013 31.741 31.700 0.090 0.000 0.782 13 I N -3.192 117.315 120.570 -0.104 0.000 3.025 13 I HA 0.189 4.359 4.170 -0.000 0.000 0.236 13 I C 0.080 176.132 176.117 -0.108 0.000 1.063 13 I CA 0.331 61.510 61.300 -0.202 0.000 1.476 13 I CB 0.668 38.323 38.000 -0.576 0.000 1.331 13 I HN -0.285 nan 8.210 nan 0.000 0.457 14 V N 0.113 119.963 119.914 -0.107 0.000 2.273 14 V HA 0.225 4.344 4.120 -0.000 0.000 0.309 14 V C -0.460 175.584 176.094 -0.083 0.000 1.727 14 V CA -0.500 61.755 62.300 -0.075 0.000 0.775 14 V CB 0.235 32.025 31.823 -0.057 0.000 1.236 14 V HN 0.762 nan 8.190 nan 0.000 0.291 15 A N 3.568 126.349 122.820 -0.066 0.000 2.260 15 A HA 0.823 5.143 4.320 -0.000 0.000 0.278 15 A C 0.117 177.642 177.584 -0.097 0.000 1.269 15 A CA 0.382 52.375 52.037 -0.073 0.000 0.824 15 A CB 0.172 19.138 19.000 -0.056 0.000 1.238 15 A HN 1.430 nan 8.150 nan 0.000 0.507 16 N N -0.640 117.979 118.700 -0.135 0.000 2.430 16 N HA 0.492 5.232 4.740 -0.000 0.000 0.298 16 N C -0.607 174.754 175.510 -0.249 0.000 1.130 16 N CA 0.115 53.044 53.050 -0.201 0.000 0.894 16 N CB 1.599 39.914 38.487 -0.287 0.000 1.209 16 N HN 0.687 nan 8.380 nan 0.000 0.503 17 S N -0.241 115.323 115.700 -0.228 0.000 2.739 17 S HA 0.667 5.137 4.470 -0.000 0.000 0.306 17 S C -0.362 174.154 174.600 -0.139 0.000 1.115 17 S CA -0.791 57.321 58.200 -0.148 0.000 0.985 17 S CB 0.660 63.810 63.200 -0.084 0.000 1.133 17 S HN 0.417 nan 8.310 nan 0.000 0.541 18 I N 1.632 122.178 120.570 -0.040 0.000 2.328 18 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 18 I C 0.058 176.189 176.117 0.023 0.000 1.012 18 I CA 0.047 61.365 61.300 0.031 0.000 1.195 18 I CB 1.130 39.171 38.000 0.069 0.000 1.350 18 I HN 0.667 nan 8.210 nan 0.000 0.464 19 Q N 5.125 124.944 119.800 0.031 0.000 2.257 19 Q HA 0.602 4.942 4.340 -0.000 0.000 0.262 19 Q C -0.317 175.702 176.000 0.033 0.000 0.997 19 Q CA -1.101 54.715 55.803 0.022 0.000 0.873 19 Q CB 1.891 30.637 28.738 0.014 0.000 1.312 19 Q HN 0.338 nan 8.270 nan 0.000 0.450 20 R N 0.904 121.418 120.500 0.024 0.000 2.543 20 R HA 0.295 4.635 4.340 -0.000 0.000 0.268 20 R C 0.819 177.131 176.300 0.021 0.000 1.067 20 R CA -0.425 55.689 56.100 0.023 0.000 1.142 20 R CB 0.573 30.883 30.300 0.016 0.000 1.110 20 R HN 0.554 nan 8.270 nan 0.000 0.549 21 R N 0.589 121.100 120.500 0.019 0.000 2.055 21 R HA 0.061 4.401 4.340 -0.000 0.000 0.221 21 R C -0.055 176.252 176.300 0.012 0.000 1.154 21 R CA 1.248 57.358 56.100 0.016 0.000 0.975 21 R CB -0.589 29.721 30.300 0.016 0.000 0.869 21 R HN 0.982 nan 8.270 nan 0.000 0.437 22 G N 3.611 112.418 108.800 0.010 0.000 2.587 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.245 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.245 22 G C -0.704 174.200 174.900 0.007 0.000 0.959 22 G CA -0.015 45.090 45.100 0.008 0.000 1.268 22 G HN 0.099 nan 8.290 nan 0.000 0.448 23 K N 0.999 121.403 120.400 0.007 0.000 2.257 23 K HA 0.587 4.907 4.320 -0.000 0.000 0.270 23 K C 0.501 177.104 176.600 0.005 0.000 1.098 23 K CA 0.123 56.413 56.287 0.006 0.000 0.943 23 K CB 1.470 33.973 32.500 0.006 0.000 1.316 23 K HN 0.930 nan 8.250 nan 0.000 0.447 24 A N 3.928 126.751 122.820 0.005 0.000 2.260 24 A HA 0.296 4.616 4.320 -0.000 0.000 0.308 24 A C 0.205 177.791 177.584 0.004 0.000 1.254 24 A CA -0.544 51.496 52.037 0.004 0.000 0.874 24 A CB 0.401 19.403 19.000 0.004 0.000 1.153 24 A HN 0.643 nan 8.150 nan 0.000 0.527 25 K N 2.475 122.877 120.400 0.003 0.000 2.166 25 K HA 0.836 5.156 4.320 -0.000 0.000 0.245 25 K C -0.698 175.904 176.600 0.003 0.000 0.967 25 K CA -0.609 55.680 56.287 0.003 0.000 0.863 25 K CB 1.382 33.884 32.500 0.003 0.000 1.107 25 K HN 0.976 nan 8.250 nan 0.000 0.436 26 R N 0.499 121.000 120.500 0.002 0.000 4.119 26 R HA -0.003 4.337 4.340 -0.000 0.000 0.253 26 R C -0.670 175.632 176.300 0.002 0.000 0.932 26 R CA -0.358 55.744 56.100 0.002 0.000 0.884 26 R CB -1.019 29.282 30.300 0.002 0.000 1.373 26 R HN 0.676 nan 8.270 nan 0.000 0.543 27 E N 0.046 120.247 120.200 0.002 0.000 1.994 27 E HA 0.277 4.627 4.350 -0.000 0.000 0.197 27 E C 1.165 177.766 176.600 0.002 0.000 0.982 27 E CA 2.174 58.575 56.400 0.002 0.000 0.855 27 E CB -0.249 29.452 29.700 0.002 0.000 0.806 27 E HN 0.867 nan 8.360 nan 0.000 0.495 28 G N -3.251 105.550 108.800 0.002 0.000 4.491 28 G HA2 0.232 4.192 3.960 -0.000 0.000 0.216 28 G HA3 0.232 4.192 3.960 -0.000 0.000 0.216 28 G C 0.904 175.805 174.900 0.002 0.000 0.705 28 G CA 0.268 45.369 45.100 0.002 0.000 0.832 28 G HN 0.677 nan 8.290 nan 0.000 0.602 29 G N -0.718 108.083 108.800 0.002 0.000 2.212 29 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.266 29 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.266 29 G C 0.360 175.260 174.900 0.001 0.000 0.978 29 G CA 0.770 45.871 45.100 0.002 0.000 0.632 29 G HN 1.389 nan 8.290 nan 0.000 0.537 30 V N 0.928 120.843 119.914 0.001 0.000 2.266 30 V HA 0.679 4.799 4.120 -0.000 0.000 0.266 30 V C 0.963 177.057 176.094 0.001 0.000 1.036 30 V CA 0.822 63.123 62.300 0.001 0.000 0.828 30 V CB 0.160 31.984 31.823 0.001 0.000 1.081 30 V HN 1.869 nan 8.190 nan 0.000 0.449 31 G N 4.889 113.690 108.800 0.001 0.000 2.039 31 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.207 31 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.207 31 G C -0.313 174.588 174.900 0.001 0.000 1.133 31 G CA -0.257 44.844 45.100 0.001 0.000 1.296 31 G HN 0.457 nan 8.290 nan 0.000 0.459 32 K N 0.472 120.873 120.400 0.001 0.000 2.283 32 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 32 K C 0.201 176.801 176.600 0.001 0.000 1.066 32 K CA -0.445 55.843 56.287 0.001 0.000 0.891 32 K CB 2.014 34.515 32.500 0.001 0.000 1.438 32 K HN 0.807 nan 8.250 nan 0.000 0.464 33 K N 0.130 120.531 120.400 0.001 0.000 2.293 33 K HA 0.090 4.410 4.320 -0.000 0.000 0.248 33 K C -0.160 176.441 176.600 0.002 0.000 1.094 33 K CA 0.055 56.343 56.287 0.002 0.000 0.824 33 K CB 0.139 32.640 32.500 0.002 0.000 1.106 33 K HN 0.601 nan 8.250 nan 0.000 0.514 34 T N -1.077 113.478 114.554 0.002 0.000 3.193 34 T HA 0.347 4.697 4.350 -0.000 0.000 0.332 34 T C -1.455 173.247 174.700 0.002 0.000 1.208 34 T CA -0.427 61.674 62.100 0.002 0.000 1.080 34 T CB 1.299 70.168 68.868 0.002 0.000 1.180 34 T HN 0.926 nan 8.240 nan 0.000 0.469 35 T N 0.873 115.429 114.554 0.003 0.000 2.881 35 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 35 T C 0.558 175.260 174.700 0.003 0.000 1.000 35 T CA -0.391 61.711 62.100 0.003 0.000 0.978 35 T CB 1.323 70.192 68.868 0.002 0.000 0.997 35 T HN 1.135 nan 8.240 nan 0.000 0.443 36 G N 2.834 111.636 108.800 0.003 0.000 2.354 36 G HA2 0.425 4.385 3.960 -0.000 0.000 0.266 36 G HA3 0.425 4.385 3.960 -0.000 0.000 0.266 36 G C 0.573 175.476 174.900 0.004 0.000 1.242 36 G CA -0.557 44.545 45.100 0.004 0.000 0.923 36 G HN 0.737 nan 8.290 nan 0.000 0.476 37 I N 1.101 121.673 120.570 0.004 0.000 3.462 37 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 37 I C 0.923 177.042 176.117 0.004 0.000 1.236 37 I CA 0.689 61.991 61.300 0.003 0.000 1.418 37 I CB 0.180 38.181 38.000 0.003 0.000 1.102 37 I HN 0.477 nan 8.210 nan 0.000 0.441 38 S N 0.480 116.182 115.700 0.004 0.000 2.580 38 S HA 0.403 4.873 4.470 -0.000 0.000 0.281 38 S C -1.455 173.149 174.600 0.006 0.000 1.129 38 S CA -0.777 57.426 58.200 0.005 0.000 0.862 38 S CB 1.086 64.289 63.200 0.005 0.000 1.090 38 S HN 0.108 nan 8.310 nan 0.000 0.451 39 K N 2.771 123.175 120.400 0.007 0.000 2.323 39 K HA 0.573 4.893 4.320 -0.000 0.000 0.259 39 K C -0.098 176.507 176.600 0.009 0.000 0.947 39 K CA -1.030 55.262 56.287 0.009 0.000 0.819 39 K CB 1.933 34.438 32.500 0.008 0.000 1.109 39 K HN 0.500 nan 8.250 nan 0.000 0.429 40 R N 1.314 121.821 120.500 0.012 0.000 3.228 40 R HA 0.464 4.804 4.340 -0.000 0.000 0.229 40 R C -0.842 175.469 176.300 0.019 0.000 1.583 40 R CA -0.820 55.288 56.100 0.013 0.000 1.035 40 R CB 1.359 31.666 30.300 0.012 0.000 1.696 40 R HN 0.456 nan 8.270 nan 0.000 0.523 41 R N 1.675 122.188 120.500 0.023 0.000 2.451 41 R HA 0.295 4.635 4.340 -0.000 0.000 0.307 41 R C -0.656 175.677 176.300 0.055 0.000 0.965 41 R CA -0.510 55.612 56.100 0.037 0.000 0.865 41 R CB 1.710 32.029 30.300 0.032 0.000 1.174 41 R HN 0.531 nan 8.270 nan 0.000 0.455 42 Q N 1.820 121.664 119.800 0.074 0.000 2.248 42 Q HA 0.338 4.678 4.340 -0.000 0.000 0.263 42 Q C -1.314 174.790 176.000 0.174 0.000 1.007 42 Q CA -0.725 55.136 55.803 0.096 0.000 0.877 42 Q CB 2.115 30.890 28.738 0.062 0.000 1.315 42 Q HN 0.501 nan 8.270 nan 0.000 0.454 43 Y N 3.594 123.894 120.300 -0.000 0.000 2.349 43 Y HA 0.366 4.916 4.550 -0.000 0.000 0.324 43 Y C -2.342 173.557 175.900 -0.001 0.000 1.005 43 Y CA -2.279 55.821 58.100 -0.001 0.000 1.240 43 Y CB 1.494 39.953 38.460 -0.001 0.000 1.117 43 Y HN 0.321 nan 8.280 nan 0.000 0.463 44 P HA 0.208 nan 4.420 nan 0.000 0.295 44 P C -0.879 176.324 177.300 -0.161 0.000 1.354 44 P CA -0.178 62.878 63.100 -0.074 0.000 0.814 44 P CB 1.025 32.691 31.700 -0.056 0.000 0.935 45 N N 2.946 121.578 118.700 -0.113 0.000 2.518 45 N HA 0.201 4.941 4.740 -0.000 0.000 0.283 45 N C 0.101 175.559 175.510 -0.086 0.000 1.119 45 N CA -0.450 52.523 53.050 -0.128 0.000 0.983 45 N CB 0.847 39.306 38.487 -0.048 0.000 1.139 45 N HN 0.241 nan 8.380 nan 0.000 0.465 46 L N 1.452 122.619 121.223 -0.094 0.000 2.540 46 L HA 0.011 4.351 4.340 -0.000 0.000 0.276 46 L C 1.398 178.242 176.870 -0.042 0.000 1.212 46 L CA 0.457 55.255 54.840 -0.069 0.000 0.893 46 L CB -0.141 41.871 42.059 -0.078 0.000 1.138 46 L HN 0.283 nan 8.230 nan 0.000 0.491 47 Q N 2.879 122.662 119.800 -0.029 0.000 2.580 47 Q HA -0.064 4.276 4.340 -0.000 0.000 0.232 47 Q C 0.519 176.516 176.000 -0.006 0.000 1.326 47 Q CA 0.177 55.974 55.803 -0.010 0.000 0.887 47 Q CB 0.181 28.920 28.738 0.001 0.000 1.617 47 Q HN 0.519 nan 8.270 nan 0.000 0.554 48 K N 0.940 121.337 120.400 -0.005 0.000 2.175 48 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 48 K C -0.154 176.452 176.600 0.011 0.000 1.052 48 K CA 0.132 56.418 56.287 -0.001 0.000 1.053 48 K CB -0.191 32.310 32.500 0.001 0.000 1.399 48 K HN 0.284 nan 8.250 nan 0.000 0.524 49 V N -0.492 119.432 119.914 0.016 0.000 3.337 49 V HA -0.176 3.944 4.120 -0.000 0.000 0.480 49 V C -0.383 175.729 176.094 0.030 0.000 0.682 49 V CA 0.389 62.703 62.300 0.023 0.000 2.024 49 V CB -0.411 31.428 31.823 0.026 0.000 2.475 49 V HN 0.673 nan 8.190 nan 0.000 0.501 50 R N 2.854 123.374 120.500 0.034 0.000 2.404 50 R HA 0.746 5.086 4.340 -0.000 0.000 0.291 50 R C -0.908 175.420 176.300 0.047 0.000 1.025 50 R CA -0.516 55.609 56.100 0.041 0.000 0.991 50 R CB 1.639 31.960 30.300 0.034 0.000 1.053 50 R HN 0.591 nan 8.270 nan 0.000 0.479 51 V N 5.284 125.234 119.914 0.060 0.000 2.409 51 V HA 0.397 4.517 4.120 -0.000 0.000 0.290 51 V C -0.349 175.788 176.094 0.072 0.000 1.017 51 V CA -0.833 61.491 62.300 0.040 0.000 0.841 51 V CB 1.529 33.323 31.823 -0.049 0.000 1.003 51 V HN 0.782 nan 8.190 nan 0.000 0.426 52 R N 2.882 123.419 120.500 0.061 0.000 2.297 52 R HA 0.810 5.150 4.340 -0.000 0.000 0.308 52 R C -0.736 175.606 176.300 0.071 0.000 1.029 52 R CA -0.361 55.779 56.100 0.068 0.000 0.929 52 R CB 2.058 32.390 30.300 0.055 0.000 1.046 52 R HN 0.500 nan 8.270 nan 0.000 0.461 53 V N 0.843 120.806 119.914 0.083 0.000 3.182 53 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 53 V C -1.360 174.784 176.094 0.083 0.000 1.240 53 V CA -0.695 61.656 62.300 0.084 0.000 1.063 53 V CB 2.437 34.288 31.823 0.047 0.000 1.076 53 V HN 0.821 nan 8.190 nan 0.000 0.446 54 A N 1.277 124.147 122.820 0.083 0.000 3.030 54 A HA 0.628 4.948 4.320 -0.000 0.000 0.335 54 A C 0.867 178.489 177.584 0.063 0.000 1.089 54 A CA 0.317 52.393 52.037 0.065 0.000 0.807 54 A CB 0.524 19.556 19.000 0.053 0.000 1.099 54 A HN 1.349 nan 8.150 nan 0.000 0.474 55 G N -0.144 108.697 108.800 0.068 0.000 2.418 55 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 55 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 55 G C 1.173 176.097 174.900 0.039 0.000 1.158 55 G CA 1.794 46.927 45.100 0.056 0.000 0.771 55 G HN 0.577 nan 8.290 nan 0.000 0.545 56 Q N -1.514 118.307 119.800 0.035 0.000 1.898 56 Q HA 0.189 4.529 4.340 -0.000 0.000 0.153 56 Q C -0.423 175.592 176.000 0.025 0.000 0.491 56 Q CA 0.227 56.044 55.803 0.025 0.000 0.755 56 Q CB 0.722 29.468 28.738 0.013 0.000 0.957 56 Q HN 0.215 nan 8.270 nan 0.000 0.334 57 E N 0.975 121.184 120.200 0.015 0.000 3.666 57 E HA 0.370 4.720 4.350 -0.000 0.000 0.230 57 E C -0.689 175.912 176.600 0.002 0.000 1.235 57 E CA 0.002 56.410 56.400 0.013 0.000 1.096 57 E CB 1.027 30.731 29.700 0.006 0.000 1.287 57 E HN 0.370 nan 8.360 nan 0.000 0.406 58 I N 0.789 121.368 120.570 0.015 0.000 2.406 58 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 58 I C -0.002 176.119 176.117 0.007 0.000 0.999 58 I CA -0.611 60.676 61.300 -0.020 0.000 1.124 58 I CB 2.047 40.036 38.000 -0.018 0.000 1.289 58 I HN -0.118 nan 8.210 nan 0.000 0.441 59 T N 6.206 120.719 114.554 -0.068 0.000 2.756 59 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 59 T C -0.407 174.227 174.700 -0.110 0.000 0.985 59 T CA -0.244 61.846 62.100 -0.017 0.000 0.955 59 T CB 0.311 69.167 68.868 -0.020 0.000 0.930 59 T HN 0.101 nan 8.240 nan 0.000 0.451 60 F N 1.886 121.803 119.950 -0.055 0.000 2.377 60 F HA 0.529 5.056 4.527 -0.000 0.000 0.328 60 F C 1.112 176.887 175.800 -0.042 0.000 1.094 60 F CA -1.170 56.799 58.000 -0.052 0.000 1.093 60 F CB 0.992 39.949 39.000 -0.072 0.000 1.214 60 F HN 0.240 nan 8.300 nan 0.000 0.518 61 R N 1.955 122.541 120.500 0.144 0.000 2.332 61 R HA 0.581 4.921 4.340 -0.000 0.000 0.306 61 R C -1.592 174.753 176.300 0.074 0.000 1.117 61 R CA -0.252 55.892 56.100 0.074 0.000 1.108 61 R CB 0.844 31.161 30.300 0.028 0.000 1.126 61 R HN 0.585 nan 8.270 nan 0.000 0.548 62 V N 1.979 121.932 119.914 0.066 0.000 2.919 62 V HA 0.564 4.684 4.120 -0.000 0.000 0.316 62 V C -0.178 175.920 176.094 0.007 0.000 1.077 62 V CA -0.684 61.636 62.300 0.034 0.000 0.977 62 V CB 2.000 33.838 31.823 0.026 0.000 1.039 62 V HN 0.765 nan 8.190 nan 0.000 0.441 63 A N 4.676 127.477 122.820 -0.031 0.000 3.026 63 A HA 0.576 4.896 4.320 -0.000 0.000 0.272 63 A C 0.929 178.522 177.584 0.014 0.000 1.782 63 A CA 0.304 52.315 52.037 -0.043 0.000 1.451 63 A CB -1.004 17.913 19.000 -0.137 0.000 1.081 63 A HN 1.658 nan 8.150 nan 0.000 0.611 64 A N 1.779 124.617 122.820 0.030 0.000 2.488 64 A HA 0.280 4.600 4.320 -0.000 0.000 0.285 64 A C 1.319 178.944 177.584 0.068 0.000 1.059 64 A CA 1.250 53.317 52.037 0.050 0.000 0.977 64 A CB -0.790 18.234 19.000 0.039 0.000 0.908 64 A HN 2.260 nan 8.150 nan 0.000 0.514 65 S N 0.857 116.622 115.700 0.107 0.000 4.644 65 S HA -0.062 4.408 4.470 -0.000 0.000 0.044 65 S C 0.396 175.141 174.600 0.242 0.000 0.859 65 S CA 0.521 58.804 58.200 0.139 0.000 0.954 65 S CB -1.236 62.053 63.200 0.149 0.000 0.400 65 S HN 0.910 nan 8.310 nan 0.000 0.800 66 H N 0.637 119.701 119.070 -0.010 0.000 3.230 66 H HA 0.322 4.878 4.556 -0.000 0.000 0.259 66 H C 1.427 176.733 175.328 -0.037 0.000 1.195 66 H CA 0.333 56.367 56.048 -0.023 0.000 1.112 66 H CB 0.375 30.118 29.762 -0.031 0.000 1.638 66 H HN 0.373 nan 8.280 nan 0.000 0.624 67 I N 2.254 122.877 120.570 0.087 0.000 2.103 67 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 67 I C -0.481 175.674 176.117 0.064 0.000 1.036 67 I CA 1.567 62.895 61.300 0.047 0.000 1.300 67 I CB -2.057 36.002 38.000 0.098 0.000 1.010 67 I HN 0.209 nan 8.210 nan 0.000 0.406 68 P HA -0.254 nan 4.420 nan 0.000 0.215 68 P C 1.652 178.984 177.300 0.054 0.000 1.163 68 P CA 1.893 65.076 63.100 0.139 0.000 0.894 68 P CB -0.070 31.652 31.700 0.035 0.000 0.791 69 K N -0.022 120.360 120.400 -0.031 0.000 2.160 69 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 69 K C 2.028 178.537 176.600 -0.151 0.000 1.047 69 K CA 1.006 57.252 56.287 -0.067 0.000 0.930 69 K CB -1.191 31.280 32.500 -0.049 0.000 0.720 69 K HN -0.087 nan 8.250 nan 0.000 0.450 70 V N 0.076 119.824 119.914 -0.276 0.000 2.231 70 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 70 V C 1.814 177.634 176.094 -0.457 0.000 1.054 70 V CA 2.119 64.056 62.300 -0.605 0.000 1.015 70 V CB -0.656 30.668 31.823 -0.832 0.000 0.638 70 V HN 0.310 nan 8.190 nan 0.000 0.444 71 Y N 0.360 120.553 120.300 -0.178 0.000 2.128 71 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 71 Y C 2.697 178.546 175.900 -0.085 0.000 1.154 71 Y CA 2.003 60.037 58.100 -0.109 0.000 1.149 71 Y CB -0.383 38.033 38.460 -0.073 0.000 0.976 71 Y HN 0.307 nan 8.280 nan 0.000 0.505 72 E N 0.609 120.849 120.200 0.066 0.000 2.219 72 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 72 E C 1.894 178.492 176.600 -0.004 0.000 0.998 72 E CA 1.204 57.617 56.400 0.021 0.000 0.818 72 E CB -0.273 29.426 29.700 -0.002 0.000 0.741 72 E HN 0.522 nan 8.360 nan 0.000 0.477 73 L N -0.003 121.191 121.223 -0.048 0.000 2.027 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 73 L C 2.605 179.473 176.870 -0.003 0.000 1.074 73 L CA 0.763 55.579 54.840 -0.040 0.000 0.745 73 L CB -0.518 41.481 42.059 -0.099 0.000 0.898 73 L HN 0.101 nan 8.230 nan 0.000 0.433 74 V N 0.131 120.039 119.914 -0.011 0.000 2.317 74 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 74 V C 1.505 177.627 176.094 0.046 0.000 1.065 74 V CA 1.660 63.983 62.300 0.038 0.000 1.049 74 V CB -0.509 31.356 31.823 0.071 0.000 0.651 74 V HN 0.455 nan 8.190 nan 0.000 0.450 75 E N 0.832 121.058 120.200 0.044 0.000 2.705 75 E HA 0.055 4.405 4.350 -0.000 0.000 0.272 75 E C -0.260 176.355 176.600 0.024 0.000 1.528 75 E CA -0.108 56.312 56.400 0.034 0.000 1.750 75 E CB -0.025 29.695 29.700 0.032 0.000 1.439 75 E HN 0.381 nan 8.360 nan 0.000 0.449 76 R N 0.547 121.062 120.500 0.026 0.000 2.422 76 R HA 0.326 4.666 4.340 -0.000 0.000 0.307 76 R C -0.652 175.663 176.300 0.026 0.000 1.004 76 R CA -0.645 55.468 56.100 0.023 0.000 0.882 76 R CB 1.354 31.667 30.300 0.022 0.000 1.164 76 R HN 0.011 nan 8.270 nan 0.000 0.489 77 A N 3.353 126.186 122.820 0.022 0.000 3.015 77 A HA 0.219 4.539 4.320 -0.000 0.000 0.293 77 A C 0.413 178.008 177.584 0.018 0.000 1.572 77 A CA -0.406 51.644 52.037 0.021 0.000 1.274 77 A CB -0.077 18.934 19.000 0.018 0.000 1.156 77 A HN 0.505 nan 8.150 nan 0.000 0.562 78 K N 1.357 121.769 120.400 0.020 0.000 2.504 78 K HA 0.227 4.547 4.320 -0.000 0.000 0.199 78 K C 0.937 177.547 176.600 0.015 0.000 1.028 78 K CA 0.430 56.727 56.287 0.017 0.000 1.164 78 K CB 0.271 32.782 32.500 0.019 0.000 0.877 78 K HN 0.859 nan 8.250 nan 0.000 0.508 79 G N 2.031 110.841 108.800 0.016 0.000 2.318 79 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 79 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 79 G C -0.484 174.424 174.900 0.012 0.000 0.329 79 G CA 0.242 45.351 45.100 0.014 0.000 1.034 79 G HN 0.301 nan 8.290 nan 0.000 0.438 80 L N 2.010 123.241 121.223 0.013 0.000 2.596 80 L HA 0.293 4.633 4.340 -0.000 0.000 0.265 80 L C 0.822 177.698 176.870 0.010 0.000 0.962 80 L CA -1.065 53.782 54.840 0.010 0.000 0.891 80 L CB 1.466 43.531 42.059 0.010 0.000 1.248 80 L HN 0.468 nan 8.230 nan 0.000 0.410 81 K N 0.909 121.314 120.400 0.008 0.000 2.485 81 K HA 0.104 4.424 4.320 -0.000 0.000 0.269 81 K C 0.200 176.802 176.600 0.004 0.000 1.112 81 K CA -0.472 55.819 56.287 0.007 0.000 0.842 81 K CB 0.206 32.710 32.500 0.005 0.000 1.049 81 K HN 0.208 nan 8.250 nan 0.000 0.496 82 L N 0.646 121.871 121.223 0.003 0.000 2.477 82 L HA -0.172 4.168 4.340 -0.000 0.000 0.289 82 L C 0.806 177.674 176.870 -0.003 0.000 1.279 82 L CA 1.483 56.323 54.840 0.000 0.000 0.825 82 L CB 0.163 42.222 42.059 -0.001 0.000 1.085 82 L HN 0.847 nan 8.230 nan 0.000 0.548 83 E N -0.601 119.595 120.200 -0.006 0.000 1.376 83 E HA 0.155 4.505 4.350 -0.000 0.000 0.202 83 E C 0.774 177.364 176.600 -0.017 0.000 0.934 83 E CA 1.100 57.493 56.400 -0.011 0.000 0.997 83 E CB -0.684 29.009 29.700 -0.012 0.000 4.505 83 E HN 0.863 nan 8.360 nan 0.000 0.688 84 G N 1.451 110.241 108.800 -0.017 0.000 2.779 84 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.230 84 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.230 84 G C 0.890 175.768 174.900 -0.036 0.000 1.243 84 G CA 0.923 46.009 45.100 -0.023 0.000 0.769 84 G HN 0.233 nan 8.290 nan 0.000 0.516 85 L N 0.286 121.485 121.223 -0.040 0.000 2.242 85 L HA 0.300 4.640 4.340 -0.000 0.000 0.202 85 L C 2.685 179.525 176.870 -0.050 0.000 1.217 85 L CA 1.735 56.540 54.840 -0.058 0.000 1.714 85 L CB -1.121 40.906 42.059 -0.055 0.000 1.482 85 L HN 1.436 nan 8.230 nan 0.000 0.853 86 S N -0.860 114.818 115.700 -0.035 0.000 3.146 86 S HA -0.114 4.356 4.470 -0.000 0.000 0.285 86 S C -1.044 173.543 174.600 -0.021 0.000 1.293 86 S CA 0.904 59.093 58.200 -0.019 0.000 1.137 86 S CB -2.434 60.764 63.200 -0.004 0.000 1.357 86 S HN 0.476 nan 8.310 nan 0.000 0.678 87 P HA 0.068 nan 4.420 nan 0.000 0.227 87 P C 1.471 178.755 177.300 -0.028 0.000 1.161 87 P CA 0.837 63.883 63.100 -0.090 0.000 0.788 87 P CB -0.103 31.419 31.700 -0.297 0.000 0.822 88 K N 0.501 120.879 120.400 -0.036 0.000 2.107 88 K HA -0.195 4.125 4.320 -0.000 0.000 0.211 88 K C 1.811 178.419 176.600 0.013 0.000 1.049 88 K CA 1.600 57.880 56.287 -0.012 0.000 0.927 88 K CB -0.412 32.079 32.500 -0.016 0.000 0.714 88 K HN 0.354 nan 8.250 nan 0.000 0.452 89 E N 1.111 121.322 120.200 0.019 0.000 2.008 89 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 89 E C 2.273 178.906 176.600 0.055 0.000 0.986 89 E CA 0.572 56.990 56.400 0.031 0.000 0.807 89 E CB -0.627 29.089 29.700 0.027 0.000 0.766 89 E HN 0.152 nan 8.360 nan 0.000 0.450 90 I N 1.651 122.269 120.570 0.081 0.000 2.091 90 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 90 I C 2.013 178.219 176.117 0.148 0.000 1.046 90 I CA 1.685 63.068 61.300 0.138 0.000 1.306 90 I CB -0.928 37.228 38.000 0.260 0.000 1.018 90 I HN 0.141 nan 8.210 nan 0.000 0.404 91 K N -0.157 120.339 120.400 0.159 0.000 2.589 91 K HA -0.122 4.198 4.320 -0.000 0.000 0.192 91 K C 1.536 178.184 176.600 0.080 0.000 1.029 91 K CA 0.533 56.910 56.287 0.150 0.000 1.031 91 K CB 0.189 32.762 32.500 0.121 0.000 0.821 91 K HN 0.153 nan 8.250 nan 0.000 0.502 92 K N -0.662 119.774 120.400 0.060 0.000 2.937 92 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 92 K C 0.467 177.086 176.600 0.032 0.000 1.589 92 K CA 0.238 56.548 56.287 0.038 0.000 1.303 92 K CB 0.665 33.182 32.500 0.027 0.000 1.864 92 K HN -0.153 nan 8.250 nan 0.000 0.608 93 E N 2.300 122.519 120.200 0.033 0.000 2.505 93 E HA -0.069 4.280 4.350 -0.000 0.000 0.197 93 E C 1.318 177.937 176.600 0.031 0.000 1.111 93 E CA 0.113 56.530 56.400 0.028 0.000 0.887 93 E CB -0.284 29.431 29.700 0.026 0.000 0.913 93 E HN 0.344 nan 8.360 nan 0.000 0.517 94 L N -0.291 120.955 121.223 0.038 0.000 1.842 94 L HA -0.035 4.305 4.340 -0.000 0.000 0.229 94 L C 0.607 177.491 176.870 0.023 0.000 1.096 94 L CA 1.186 56.046 54.840 0.033 0.000 0.859 94 L CB 0.053 42.139 42.059 0.045 0.000 0.897 94 L HN 0.110 nan 8.230 nan 0.000 0.445 95 L N -2.434 118.804 121.223 0.024 0.000 3.133 95 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 95 L C -1.011 175.871 176.870 0.021 0.000 1.012 95 L CA -0.227 54.625 54.840 0.019 0.000 1.001 95 L CB 1.681 43.749 42.059 0.015 0.000 1.580 95 L HN 0.385 nan 8.230 nan 0.000 0.373 96 K N 0.000 120.410 120.400 0.017 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