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 3mjg_1_B DATA FIRST_RESID 2 DATA SEQUENCE LGSLTIAEPA MIAEcKTRTE VFEISRRLID RTNANFLVWP PCVEVQRcSG DATA SEQUENCE CcNNRNVQcR PTQVQLRPVQ VRKIEIVRKK PIFKKATVTL EDHLAcKcET DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.871 176.870 0.001 0.000 1.165 2 L CA 0.000 54.841 54.840 0.001 0.000 0.813 2 L CB 0.000 42.060 42.059 0.001 0.000 0.961 3 G N 0.258 109.059 108.800 0.001 0.000 2.451 3 G HA2 0.746 4.706 3.960 0.001 0.000 0.292 3 G HA3 0.746 4.706 3.960 0.001 0.000 0.292 3 G C -1.799 173.102 174.900 0.001 0.000 1.427 3 G CA 0.210 45.311 45.100 0.001 0.000 0.792 3 G HN 1.532 nan 8.290 nan 0.000 0.498 4 S N -1.299 114.402 115.700 0.001 0.000 2.588 4 S HA 0.650 5.121 4.470 0.001 0.000 0.269 4 S C -1.243 173.358 174.600 0.001 0.000 1.157 4 S CA -0.780 57.421 58.200 0.001 0.000 0.824 4 S CB 1.646 64.847 63.200 0.001 0.000 1.126 4 S HN 1.652 nan 8.310 nan 0.000 0.464 5 L N 2.259 123.483 121.223 0.001 0.000 2.513 5 L HA 0.370 4.711 4.340 0.001 0.000 0.272 5 L C 0.706 177.577 176.870 0.001 0.000 1.187 5 L CA 0.932 55.772 54.840 0.001 0.000 0.895 5 L CB 0.274 42.334 42.059 0.001 0.000 1.147 5 L HN 0.931 nan 8.230 nan 0.000 0.483 6 T N 6.493 121.048 114.554 0.001 0.000 2.908 6 T HA 0.274 4.624 4.350 0.001 0.000 0.301 6 T C 0.078 174.779 174.700 0.001 0.000 1.019 6 T CA 0.272 62.373 62.100 0.001 0.000 1.152 6 T CB -0.357 68.511 68.868 0.001 0.000 0.966 6 T HN 0.437 nan 8.240 nan 0.000 0.540 7 I N 4.152 124.722 120.570 0.001 0.000 2.448 7 I HA 0.393 4.563 4.170 0.001 0.000 0.281 7 I C 0.550 176.668 176.117 0.001 0.000 1.027 7 I CA -1.081 60.219 61.300 0.001 0.000 1.111 7 I CB 1.364 39.365 38.000 0.001 0.000 1.236 7 I HN 0.652 nan 8.210 nan 0.000 0.452 8 A N 5.476 128.297 122.820 0.001 0.000 2.540 8 A HA 0.068 4.389 4.320 0.001 0.000 0.239 8 A C 0.251 177.835 177.584 0.001 0.000 1.061 8 A CA 0.277 52.315 52.037 0.001 0.000 0.758 8 A CB 0.160 19.161 19.000 0.001 0.000 0.991 8 A HN 0.796 nan 8.150 nan 0.000 0.502 9 E N 3.718 123.919 120.200 0.001 0.000 2.102 9 E HA 0.373 4.724 4.350 0.001 0.000 0.263 9 E C -2.267 174.334 176.600 0.002 0.000 0.894 9 E CA -1.803 54.597 56.400 0.002 0.000 0.746 9 E CB 0.725 30.426 29.700 0.002 0.000 1.129 9 E HN 0.610 nan 8.360 nan 0.000 0.416 10 P HA 0.172 nan 4.420 nan 0.000 0.276 10 P C -0.635 176.666 177.300 0.002 0.000 1.235 10 P CA -0.405 62.696 63.100 0.001 0.000 0.772 10 P CB 1.303 33.004 31.700 0.001 0.000 0.871 11 A N 5.059 127.880 122.820 0.002 0.000 2.498 11 A HA 0.358 4.679 4.320 0.001 0.000 0.239 11 A C 0.471 178.056 177.584 0.002 0.000 1.068 11 A CA 0.023 52.062 52.037 0.002 0.000 0.766 11 A CB -0.206 18.795 19.000 0.002 0.000 1.003 11 A HN 0.515 nan 8.150 nan 0.000 0.497 12 M N 2.843 122.444 119.600 0.002 0.000 2.294 12 M HA 0.346 4.827 4.480 0.001 0.000 0.335 12 M C -0.009 176.292 176.300 0.003 0.000 1.079 12 M CA -0.537 54.764 55.300 0.002 0.000 0.982 12 M CB 1.208 33.809 32.600 0.002 0.000 1.651 12 M HN 0.742 nan 8.290 nan 0.000 0.437 13 I N 2.606 123.177 120.570 0.003 0.000 2.710 13 I HA 0.121 4.292 4.170 0.001 0.000 0.286 13 I C 0.328 176.447 176.117 0.004 0.000 1.181 13 I CA 0.011 61.312 61.300 0.003 0.000 1.430 13 I CB 0.792 38.793 38.000 0.002 0.000 1.367 13 I HN 0.856 nan 8.210 nan 0.000 0.577 14 A N 8.204 131.026 122.820 0.004 0.000 2.395 14 A HA 0.189 4.510 4.320 0.001 0.000 0.286 14 A C 0.101 177.688 177.584 0.006 0.000 1.193 14 A CA -0.470 51.570 52.037 0.005 0.000 0.852 14 A CB -0.097 18.906 19.000 0.006 0.000 1.118 14 A HN 0.740 nan 8.150 nan 0.000 0.524 15 E N 1.271 121.474 120.200 0.005 0.000 2.373 15 E HA 0.019 4.369 4.350 0.001 0.000 0.267 15 E C 0.114 176.718 176.600 0.007 0.000 1.032 15 E CA -0.078 56.325 56.400 0.005 0.000 0.889 15 E CB 1.012 30.714 29.700 0.004 0.000 0.984 15 E HN 0.685 nan 8.360 nan 0.000 0.425 16 c N 5.184 123.787 118.600 0.005 0.000 2.677 16 c HA 0.174 4.744 4.570 0.001 0.000 0.398 16 c C 0.201 174.296 174.090 0.008 0.000 1.378 16 c CA 0.112 56.445 56.329 0.007 0.000 1.543 16 c CB -2.065 40.446 42.510 0.001 0.000 2.356 16 c HN 0.741 nan 8.230 nan 0.000 0.609 17 K N 3.299 123.708 120.400 0.015 0.000 2.580 17 K HA 0.626 4.947 4.320 0.001 0.000 0.288 17 K C -0.764 175.854 176.600 0.030 0.000 1.041 17 K CA -0.608 55.690 56.287 0.017 0.000 0.855 17 K CB 0.383 32.890 32.500 0.013 0.000 1.543 17 K HN 0.396 nan 8.250 nan 0.000 0.388 18 T N -0.501 114.072 114.554 0.033 0.000 2.882 18 T HA 0.612 4.963 4.350 0.001 0.000 0.287 18 T C -0.297 174.418 174.700 0.025 0.000 0.992 18 T CA -0.841 61.284 62.100 0.042 0.000 1.076 18 T CB 0.686 69.585 68.868 0.050 0.000 0.961 18 T HN 0.556 nan 8.240 nan 0.000 0.490 19 R N 0.648 121.159 120.500 0.019 0.000 2.867 19 R HA 0.599 4.939 4.340 0.001 0.000 0.268 19 R C -0.375 175.925 176.300 -0.000 0.000 1.014 19 R CA -1.032 55.073 56.100 0.009 0.000 0.946 19 R CB 1.718 32.023 30.300 0.010 0.000 1.208 19 R HN 0.866 nan 8.270 nan 0.000 0.477 20 T N -1.033 113.520 114.554 -0.001 0.000 2.749 20 T HA 0.298 4.649 4.350 0.001 0.000 0.295 20 T C -0.066 174.631 174.700 -0.006 0.000 0.936 20 T CA -0.548 61.548 62.100 -0.006 0.000 1.060 20 T CB 0.824 69.691 68.868 -0.002 0.000 0.904 20 T HN 0.446 nan 8.240 nan 0.000 0.500 21 E N 2.093 122.285 120.200 -0.012 0.000 2.303 21 E HA 0.651 5.001 4.350 0.001 0.000 0.254 21 E C -0.901 175.707 176.600 0.014 0.000 0.979 21 E CA -1.293 55.106 56.400 -0.002 0.000 0.843 21 E CB 2.058 31.750 29.700 -0.013 0.000 1.245 21 E HN 0.446 nan 8.360 nan 0.000 0.413 22 V N 1.552 121.486 119.914 0.033 0.000 2.487 22 V HA 0.300 4.420 4.120 0.001 0.000 0.298 22 V C -1.100 175.067 176.094 0.122 0.000 1.028 22 V CA -0.675 61.656 62.300 0.050 0.000 0.860 22 V CB 1.154 32.984 31.823 0.011 0.000 0.991 22 V HN 0.515 nan 8.190 nan 0.000 0.427 23 F N 3.953 123.869 119.950 -0.057 0.000 2.404 23 F HA 0.477 5.005 4.527 0.000 0.000 0.354 23 F C 0.512 176.277 175.800 -0.060 0.000 1.122 23 F CA -0.375 57.593 58.000 -0.055 0.000 1.080 23 F CB 1.023 39.990 39.000 -0.054 0.000 1.131 23 F HN 0.614 nan 8.300 nan 0.000 0.471 24 E N 6.986 126.849 120.200 -0.561 0.000 2.259 24 E HA 0.234 4.584 4.350 0.001 0.000 0.281 24 E C -0.880 175.172 176.600 -0.914 0.000 1.037 24 E CA -0.483 55.592 56.400 -0.541 0.000 0.854 24 E CB 0.825 30.318 29.700 -0.344 0.000 1.051 24 E HN 0.665 nan 8.360 nan 0.000 0.409 25 I N 4.996 125.233 120.570 -0.555 0.000 2.282 25 I HA 0.062 4.232 4.170 0.001 0.000 0.290 25 I C 0.377 176.350 176.117 -0.240 0.000 1.090 25 I CA -0.408 60.645 61.300 -0.411 0.000 1.231 25 I CB 0.770 38.653 38.000 -0.195 0.000 1.434 25 I HN 0.425 nan 8.210 nan 0.000 0.487 26 S N 5.160 120.731 115.700 -0.215 0.000 2.617 26 S HA 0.365 4.835 4.470 0.001 0.000 0.269 26 S C 1.121 175.713 174.600 -0.013 0.000 1.292 26 S CA -0.675 57.458 58.200 -0.113 0.000 1.010 26 S CB 1.645 64.782 63.200 -0.105 0.000 0.944 26 S HN 0.596 nan 8.310 nan 0.000 0.536 27 R N 0.583 121.068 120.500 -0.024 0.000 2.096 27 R HA -0.051 4.289 4.340 0.001 0.000 0.235 27 R C 2.575 178.950 176.300 0.125 0.000 1.127 27 R CA 1.558 57.668 56.100 0.016 0.000 0.968 27 R CB -0.359 29.744 30.300 -0.328 0.000 0.861 27 R HN 0.737 nan 8.270 nan 0.000 0.440 28 R N 0.783 121.304 120.500 0.035 0.000 2.105 28 R HA -0.139 4.201 4.340 0.001 0.000 0.239 28 R C 2.104 178.456 176.300 0.087 0.000 1.135 28 R CA 1.152 57.286 56.100 0.056 0.000 0.967 28 R CB -0.231 30.079 30.300 0.016 0.000 0.861 28 R HN 0.203 nan 8.270 nan 0.000 0.442 29 L N 0.953 122.221 121.223 0.075 0.000 2.005 29 L HA -0.155 4.186 4.340 0.001 0.000 0.207 29 L C 2.029 178.962 176.870 0.105 0.000 1.072 29 L CA 1.734 56.624 54.840 0.085 0.000 0.744 29 L CB -0.760 41.341 42.059 0.070 0.000 0.895 29 L HN 0.186 nan 8.230 nan 0.000 0.433 30 I N 0.118 120.774 120.570 0.144 0.000 2.252 30 I HA -0.140 4.031 4.170 0.001 0.000 0.245 30 I C 0.202 176.369 176.117 0.084 0.000 1.102 30 I CA 1.059 62.429 61.300 0.117 0.000 1.385 30 I CB -0.106 37.983 38.000 0.150 0.000 1.064 30 I HN 0.344 nan 8.210 nan 0.000 0.414 31 D N -1.031 119.500 120.400 0.219 0.000 2.296 31 D HA 0.097 4.737 4.640 0.001 0.000 0.224 31 D C 0.524 176.971 176.300 0.245 0.000 1.324 31 D CA -0.360 53.740 54.000 0.166 0.000 0.940 31 D CB 0.676 41.476 40.800 0.001 0.000 1.492 31 D HN 0.191 nan 8.370 nan 0.000 0.531 32 R N 1.282 121.864 120.500 0.136 0.000 2.319 32 R HA 0.043 4.384 4.340 0.001 0.000 0.204 32 R C 0.827 177.179 176.300 0.086 0.000 0.954 32 R CA 0.928 57.089 56.100 0.101 0.000 1.066 32 R CB -0.450 29.889 30.300 0.064 0.000 0.991 32 R HN 0.272 nan 8.270 nan 0.000 0.486 33 T N -3.235 111.379 114.554 0.099 0.000 3.067 33 T HA 0.071 4.421 4.350 0.001 0.000 0.261 33 T C 0.659 175.410 174.700 0.084 0.000 1.110 33 T CA 0.034 62.178 62.100 0.074 0.000 1.113 33 T CB 0.016 68.918 68.868 0.056 0.000 0.917 33 T HN 0.194 nan 8.240 nan 0.000 0.499 34 N N -0.380 118.402 118.700 0.137 0.000 3.243 34 N HA 0.629 5.369 4.740 0.001 0.000 0.280 34 N C -1.656 173.914 175.510 0.101 0.000 1.545 34 N CA -0.094 53.029 53.050 0.122 0.000 0.854 34 N CB 1.568 40.142 38.487 0.145 0.000 1.612 34 N HN 0.139 nan 8.380 nan 0.000 0.577 35 A N 0.336 123.169 122.820 0.021 0.000 2.676 35 A HA 0.230 4.550 4.320 0.001 0.000 0.258 35 A C -0.182 177.331 177.584 -0.120 0.000 0.898 35 A CA -0.421 51.531 52.037 -0.141 0.000 1.087 35 A CB -1.244 17.687 19.000 -0.116 0.000 1.214 35 A HN 0.689 nan 8.150 nan 0.000 0.474 36 N N -0.316 118.404 118.700 0.032 0.000 2.279 36 N HA 0.438 5.179 4.740 0.001 0.000 0.226 36 N C -0.187 175.414 175.510 0.151 0.000 1.126 36 N CA -0.372 52.719 53.050 0.069 0.000 0.846 36 N CB 0.139 38.684 38.487 0.098 0.000 1.050 36 N HN 0.442 nan 8.380 nan 0.000 0.502 37 F N -1.488 118.454 119.950 -0.013 0.000 2.664 37 F HA 0.665 5.193 4.527 0.001 0.000 0.317 37 F C -1.590 174.212 175.800 0.003 0.000 1.108 37 F CA -1.471 56.521 58.000 -0.014 0.000 0.957 37 F CB 1.110 40.105 39.000 -0.008 0.000 1.365 37 F HN -0.306 nan 8.300 nan 0.000 0.475 38 L N 1.584 122.917 121.223 0.183 0.000 2.303 38 L HA 0.816 5.156 4.340 0.001 0.000 0.266 38 L C -1.048 176.021 176.870 0.332 0.000 1.011 38 L CA -1.531 53.380 54.840 0.117 0.000 0.818 38 L CB 2.154 44.286 42.059 0.122 0.000 1.326 38 L HN 0.556 nan 8.230 nan 0.000 0.435 39 V N 0.561 120.627 119.914 0.254 0.000 2.495 39 V HA 0.421 4.542 4.120 0.001 0.000 0.298 39 V C -1.148 175.095 176.094 0.247 0.000 1.031 39 V CA -0.487 61.971 62.300 0.264 0.000 0.871 39 V CB 2.145 34.065 31.823 0.162 0.000 0.988 39 V HN 0.590 nan 8.190 nan 0.000 0.432 40 W N 7.836 129.200 121.300 0.107 0.000 2.781 40 W HA 0.500 5.160 4.660 0.001 0.000 0.333 40 W C -2.847 173.715 176.519 0.072 0.000 1.047 40 W CA -1.825 55.573 57.345 0.088 0.000 1.236 40 W CB 2.981 32.514 29.460 0.121 0.000 1.394 40 W HN 0.382 nan 8.180 nan 0.000 0.466 41 P HA 0.282 nan 4.420 nan 0.000 0.278 41 P C -2.333 174.537 177.300 -0.717 0.000 1.266 41 P CA -1.017 61.278 63.100 -1.343 0.000 0.807 41 P CB 1.749 32.925 31.700 -0.874 0.000 1.094 42 P HA 0.038 nan 4.420 nan 0.000 0.221 42 P C -0.122 176.989 177.300 -0.314 0.000 1.150 42 P CA 0.925 63.784 63.100 -0.402 0.000 0.800 42 P CB 0.188 31.674 31.700 -0.356 0.000 0.787 43 C N -1.815 117.300 119.300 -0.309 0.000 3.288 43 C HA 0.652 5.113 4.460 0.001 0.000 0.318 43 C C -0.608 174.298 174.990 -0.141 0.000 1.356 43 C CA -0.662 58.232 59.018 -0.206 0.000 1.359 43 C CB 1.917 29.561 27.740 -0.161 0.000 1.688 43 C HN 0.052 nan 8.230 nan 0.000 0.467 44 V N -1.710 118.177 119.914 -0.046 0.000 3.188 44 V HA 0.634 4.754 4.120 0.001 0.000 0.305 44 V C -0.998 175.117 176.094 0.036 0.000 1.232 44 V CA -0.702 61.596 62.300 -0.003 0.000 1.043 44 V CB 1.619 33.462 31.823 0.033 0.000 1.068 44 V HN 0.876 nan 8.190 nan 0.000 0.439 45 E N 1.086 121.296 120.200 0.018 0.000 2.313 45 E HA 0.576 4.926 4.350 0.001 0.000 0.276 45 E C -0.683 175.921 176.600 0.008 0.000 1.031 45 E CA -0.425 55.983 56.400 0.014 0.000 0.857 45 E CB 1.963 31.665 29.700 0.003 0.000 1.040 45 E HN 0.935 nan 8.360 nan 0.000 0.408 46 V N 0.286 120.194 119.914 -0.009 0.000 2.760 46 V HA 0.327 4.448 4.120 0.001 0.000 0.309 46 V C -0.674 175.377 176.094 -0.071 0.000 1.077 46 V CA -1.225 61.042 62.300 -0.055 0.000 0.910 46 V CB 1.983 33.741 31.823 -0.109 0.000 1.008 46 V HN 0.458 nan 8.190 nan 0.000 0.424 47 Q N 2.765 122.521 119.800 -0.073 0.000 2.296 47 Q HA 0.598 4.938 4.340 0.001 0.000 0.262 47 Q C -0.499 175.429 176.000 -0.121 0.000 0.981 47 Q CA 0.186 55.955 55.803 -0.057 0.000 0.905 47 Q CB 1.630 30.357 28.738 -0.017 0.000 1.186 47 Q HN 0.791 nan 8.270 nan 0.000 0.399 48 R N 0.367 120.815 120.500 -0.087 0.000 2.771 48 R HA 0.475 4.816 4.340 0.001 0.000 0.274 48 R C -1.218 175.138 176.300 0.093 0.000 0.987 48 R CA -0.407 55.623 56.100 -0.117 0.000 0.908 48 R CB 1.354 31.561 30.300 -0.154 0.000 1.213 48 R HN 0.659 nan 8.270 nan 0.000 0.468 49 c N 1.820 120.607 118.600 0.312 0.000 2.527 49 c HA 0.749 5.319 4.570 0.001 0.000 0.396 49 c C 0.049 174.200 174.090 0.102 0.000 1.289 49 c CA -0.033 56.404 56.329 0.180 0.000 2.047 49 c CB -0.221 42.371 42.510 0.137 0.000 2.568 49 c HN 0.822 nan 8.230 nan 0.000 0.573 50 S N 1.818 117.551 115.700 0.056 0.000 2.656 50 S HA 0.955 5.425 4.470 0.001 0.000 0.273 50 S C -0.582 174.032 174.600 0.023 0.000 1.168 50 S CA -0.006 58.216 58.200 0.036 0.000 0.817 50 S CB 1.323 64.540 63.200 0.028 0.000 1.146 50 S HN 2.241 nan 8.310 nan 0.000 0.475 51 G N -0.834 107.977 108.800 0.018 0.000 2.497 51 G HA2 0.218 4.179 3.960 0.001 0.000 0.686 51 G HA3 0.218 4.179 3.960 0.001 0.000 0.686 51 G C -0.665 174.241 174.900 0.010 0.000 1.288 51 G CA -0.495 44.613 45.100 0.012 0.000 0.899 51 G HN 1.416 nan 8.290 nan 0.000 0.608 52 C N -0.588 118.716 119.300 0.007 0.000 2.470 52 C HA 0.800 5.260 4.460 0.001 0.000 0.341 52 C C 0.990 175.982 174.990 0.003 0.000 1.190 52 C CA -0.471 58.550 59.018 0.005 0.000 1.904 52 C CB 1.052 28.795 27.740 0.005 0.000 2.354 52 C HN 0.969 nan 8.230 nan 0.000 0.509 53 c N 2.240 120.841 118.600 0.002 0.000 2.364 53 c HA 0.252 4.822 4.570 0.001 0.000 0.356 53 c C 1.796 175.886 174.090 0.000 0.000 1.201 53 c CA -0.333 55.996 56.329 0.000 0.000 2.227 53 c CB 0.802 43.311 42.510 -0.002 0.000 2.387 53 c HN 1.049 nan 8.230 nan 0.000 0.546 54 N N 1.661 120.361 118.700 -0.000 0.000 2.588 54 N HA -0.141 4.599 4.740 0.001 0.000 0.190 54 N C 0.070 175.580 175.510 0.000 0.000 1.094 54 N CA 1.272 54.322 53.050 0.000 0.000 0.921 54 N CB -0.237 38.249 38.487 -0.000 0.000 0.959 54 N HN 0.712 nan 8.380 nan 0.000 0.448 55 N N -0.431 118.269 118.700 -0.000 0.000 2.277 55 N HA 0.147 4.888 4.740 0.001 0.000 0.286 55 N C 0.477 175.987 175.510 -0.000 0.000 1.140 55 N CA -0.590 52.459 53.050 -0.000 0.000 0.799 55 N CB 1.425 39.912 38.487 -0.001 0.000 1.596 55 N HN -0.003 nan 8.380 nan 0.000 0.473 56 R N 1.942 122.442 120.500 0.000 0.000 2.152 56 R HA -0.087 4.254 4.340 0.001 0.000 0.232 56 R C 0.570 176.870 176.300 -0.000 0.000 1.117 56 R CA 1.387 57.487 56.100 0.000 0.000 0.981 56 R CB -1.094 29.207 30.300 0.001 0.000 0.870 56 R HN 0.655 nan 8.270 nan 0.000 0.451 57 N N 0.691 119.390 118.700 -0.001 0.000 2.295 57 N HA 0.106 4.847 4.740 0.001 0.000 0.221 57 N C -0.803 174.705 175.510 -0.003 0.000 1.129 57 N CA -0.216 52.832 53.050 -0.002 0.000 0.836 57 N CB 0.700 39.185 38.487 -0.002 0.000 1.040 57 N HN -0.094 nan 8.380 nan 0.000 0.494 58 V N 1.061 120.973 119.914 -0.003 0.000 2.588 58 V HA 0.280 4.400 4.120 0.001 0.000 0.304 58 V C -0.695 175.397 176.094 -0.004 0.000 1.042 58 V CA -0.713 61.585 62.300 -0.004 0.000 0.877 58 V CB 1.984 33.805 31.823 -0.004 0.000 0.996 58 V HN 0.208 nan 8.190 nan 0.000 0.425 59 Q N 1.892 121.688 119.800 -0.007 0.000 2.377 59 Q HA 0.497 4.837 4.340 0.001 0.000 0.271 59 Q C -0.907 175.087 176.000 -0.010 0.000 1.077 59 Q CA -0.586 55.213 55.803 -0.006 0.000 0.820 59 Q CB 2.730 31.464 28.738 -0.007 0.000 1.347 59 Q HN 0.782 nan 8.270 nan 0.000 0.444 60 c N 2.578 121.174 118.600 -0.007 0.000 2.499 60 c HA 0.479 5.049 4.570 0.001 0.000 0.386 60 c C -0.495 173.582 174.090 -0.020 0.000 1.293 60 c CA -0.015 56.309 56.329 -0.009 0.000 1.884 60 c CB -0.719 41.792 42.510 0.002 0.000 2.509 60 c HN 0.675 nan 8.230 nan 0.000 0.566 61 R N 6.119 126.594 120.500 -0.041 0.000 2.698 61 R HA 0.490 4.830 4.340 0.001 0.000 0.275 61 R C -2.821 173.402 176.300 -0.129 0.000 1.001 61 R CA -1.474 54.579 56.100 -0.078 0.000 0.896 61 R CB 2.150 32.410 30.300 -0.066 0.000 1.218 61 R HN 0.549 nan 8.270 nan 0.000 0.462 62 P HA -0.008 nan 4.420 nan 0.000 0.268 62 P C 0.295 177.475 177.300 -0.200 0.000 1.205 62 P CA 0.186 63.075 63.100 -0.350 0.000 0.771 62 P CB 1.034 32.207 31.700 -0.878 0.000 0.858 63 T N -1.232 113.241 114.554 -0.135 0.000 2.955 63 T HA 0.148 4.499 4.350 0.001 0.000 0.251 63 T C 0.494 175.155 174.700 -0.065 0.000 1.002 63 T CA 0.104 62.154 62.100 -0.082 0.000 0.970 63 T CB 0.088 68.923 68.868 -0.054 0.000 1.091 63 T HN 0.424 nan 8.240 nan 0.000 0.495 64 Q N 1.707 121.469 119.800 -0.064 0.000 2.292 64 Q HA 0.625 4.966 4.340 0.001 0.000 0.270 64 Q C -1.345 174.645 176.000 -0.016 0.000 1.024 64 Q CA -0.946 54.839 55.803 -0.031 0.000 0.768 64 Q CB 3.041 31.771 28.738 -0.012 0.000 1.250 64 Q HN 0.422 nan 8.270 nan 0.000 0.447 65 V N -0.242 119.671 119.914 -0.001 0.000 2.680 65 V HA 0.658 4.779 4.120 0.001 0.000 0.309 65 V C -0.890 175.226 176.094 0.036 0.000 1.052 65 V CA -0.770 61.560 62.300 0.051 0.000 0.908 65 V CB 1.941 33.795 31.823 0.051 0.000 1.001 65 V HN 0.825 nan 8.190 nan 0.000 0.431 66 Q N 3.143 122.969 119.800 0.043 0.000 2.337 66 Q HA 0.624 4.964 4.340 0.001 0.000 0.270 66 Q C -1.892 174.110 176.000 0.003 0.000 1.043 66 Q CA -0.826 54.987 55.803 0.017 0.000 0.794 66 Q CB 2.415 31.161 28.738 0.014 0.000 1.281 66 Q HN 0.944 nan 8.270 nan 0.000 0.446 67 L N 4.249 125.469 121.223 -0.004 0.000 2.262 67 L HA 0.540 4.880 4.340 0.001 0.000 0.288 67 L C -0.133 176.729 176.870 -0.013 0.000 1.035 67 L CA -0.382 54.449 54.840 -0.015 0.000 0.820 67 L CB 1.127 43.178 42.059 -0.012 0.000 1.204 67 L HN 0.485 nan 8.230 nan 0.000 0.424 68 R N 6.565 127.053 120.500 -0.020 0.000 2.288 68 R HA 0.466 4.806 4.340 0.001 0.000 0.326 68 R C -2.655 173.641 176.300 -0.007 0.000 0.959 68 R CA -1.481 54.612 56.100 -0.012 0.000 0.834 68 R CB 1.734 32.026 30.300 -0.013 0.000 1.157 68 R HN 0.255 nan 8.270 nan 0.000 0.470 69 P HA 0.162 nan 4.420 nan 0.000 0.286 69 P C -0.947 176.361 177.300 0.014 0.000 1.261 69 P CA -0.395 62.710 63.100 0.008 0.000 0.821 69 P CB 1.788 33.493 31.700 0.009 0.000 1.013 70 V N -0.052 119.876 119.914 0.023 0.000 3.007 70 V HA 0.550 4.670 4.120 0.001 0.000 0.311 70 V C -0.681 175.434 176.094 0.034 0.000 1.120 70 V CA -1.108 61.209 62.300 0.027 0.000 0.980 70 V CB 1.897 33.738 31.823 0.030 0.000 1.033 70 V HN 0.558 nan 8.190 nan 0.000 0.429 71 Q N 2.420 122.242 119.800 0.037 0.000 2.271 71 Q HA 0.797 5.137 4.340 0.001 0.000 0.258 71 Q C -0.267 175.769 176.000 0.060 0.000 0.936 71 Q CA -0.698 55.131 55.803 0.044 0.000 0.909 71 Q CB 2.212 30.973 28.738 0.039 0.000 1.253 71 Q HN 1.200 nan 8.270 nan 0.000 0.440 72 V N 0.171 120.126 119.914 0.069 0.000 3.302 72 V HA 0.720 4.841 4.120 0.001 0.000 0.304 72 V C -0.747 175.425 176.094 0.129 0.000 1.209 72 V CA -1.287 61.071 62.300 0.096 0.000 1.032 72 V CB 1.855 33.724 31.823 0.076 0.000 1.219 72 V HN 0.825 nan 8.190 nan 0.000 0.469 73 R N 0.034 120.650 120.500 0.194 0.000 2.628 73 R HA 0.583 4.923 4.340 0.001 0.000 0.288 73 R C -1.110 175.315 176.300 0.210 0.000 0.980 73 R CA -0.698 55.534 56.100 0.221 0.000 0.891 73 R CB 2.190 32.700 30.300 0.349 0.000 1.188 73 R HN 0.683 nan 8.270 nan 0.000 0.450 74 K N 2.533 123.001 120.400 0.113 0.000 2.234 74 K HA 0.350 4.670 4.320 0.001 0.000 0.277 74 K C -0.663 175.999 176.600 0.103 0.000 1.038 74 K CA -0.560 55.762 56.287 0.058 0.000 0.888 74 K CB 1.001 33.352 32.500 -0.248 0.000 1.091 74 K HN 0.245 nan 8.250 nan 0.000 0.467 75 I N 3.383 124.046 120.570 0.155 0.000 2.354 75 I HA 0.112 4.283 4.170 0.001 0.000 0.286 75 I C 0.110 176.223 176.117 -0.006 0.000 1.007 75 I CA -0.296 60.971 61.300 -0.054 0.000 1.167 75 I CB 1.275 39.214 38.000 -0.100 0.000 1.320 75 I HN 0.458 nan 8.210 nan 0.000 0.458 76 E N 6.066 126.226 120.200 -0.067 0.000 2.283 76 E HA 0.518 4.868 4.350 0.001 0.000 0.271 76 E C -0.725 175.826 176.600 -0.082 0.000 1.031 76 E CA -0.712 55.684 56.400 -0.007 0.000 0.868 76 E CB 1.946 31.645 29.700 -0.002 0.000 1.094 76 E HN 0.301 nan 8.360 nan 0.000 0.401 77 I N 2.451 122.993 120.570 -0.047 0.000 2.389 77 I HA 0.238 4.409 4.170 0.001 0.000 0.288 77 I C -0.350 175.740 176.117 -0.044 0.000 0.999 77 I CA -0.874 60.387 61.300 -0.066 0.000 1.129 77 I CB 1.223 39.191 38.000 -0.053 0.000 1.288 77 I HN 0.235 nan 8.210 nan 0.000 0.444 78 V N 4.577 124.462 119.914 -0.049 0.000 2.444 78 V HA 0.503 4.624 4.120 0.001 0.000 0.294 78 V C 0.637 176.714 176.094 -0.028 0.000 1.022 78 V CA -1.150 61.131 62.300 -0.032 0.000 0.850 78 V CB 1.342 33.148 31.823 -0.028 0.000 0.992 78 V HN 0.885 nan 8.190 nan 0.000 0.426 79 R N 2.541 123.029 120.500 -0.021 0.000 3.591 79 R HA -0.306 4.034 4.340 0.001 0.000 0.268 79 R C 0.615 176.903 176.300 -0.020 0.000 1.102 79 R CA 1.651 57.741 56.100 -0.017 0.000 0.732 79 R CB -2.252 28.040 30.300 -0.013 0.000 1.117 79 R HN 1.118 nan 8.270 nan 0.000 0.472 80 K N -0.792 119.592 120.400 -0.027 0.000 3.423 80 K HA -0.263 4.058 4.320 0.001 0.000 0.306 80 K C -0.785 175.793 176.600 -0.037 0.000 1.331 80 K CA 1.959 58.228 56.287 -0.031 0.000 0.905 80 K CB -0.735 31.752 32.500 -0.022 0.000 1.332 80 K HN 0.772 nan 8.250 nan 0.000 0.473 81 K N 0.940 121.314 120.400 -0.043 0.000 2.244 81 K HA 0.486 4.807 4.320 0.001 0.000 0.260 81 K C -2.752 173.790 176.600 -0.096 0.000 0.951 81 K CA -1.805 54.454 56.287 -0.047 0.000 0.826 81 K CB 1.783 34.268 32.500 -0.026 0.000 1.108 81 K HN -0.191 nan 8.250 nan 0.000 0.433 82 P HA 0.210 nan 4.420 nan 0.000 0.285 82 P C -0.747 176.321 177.300 -0.386 0.000 1.259 82 P CA -0.496 62.388 63.100 -0.360 0.000 0.794 82 P CB 0.829 32.189 31.700 -0.566 0.000 0.940 83 I N 4.181 124.511 120.570 -0.400 0.000 2.382 83 I HA 0.290 4.461 4.170 0.001 0.000 0.285 83 I C -0.037 175.907 176.117 -0.288 0.000 1.007 83 I CA -0.817 60.354 61.300 -0.215 0.000 1.142 83 I CB 0.150 38.092 38.000 -0.096 0.000 1.289 83 I HN 0.219 nan 8.210 nan 0.000 0.453 84 F N 5.924 125.880 119.950 0.010 0.000 2.390 84 F HA 0.386 4.914 4.527 0.001 0.000 0.361 84 F C 0.793 176.598 175.800 0.008 0.000 1.124 84 F CA -0.391 57.618 58.000 0.015 0.000 1.149 84 F CB 0.741 39.747 39.000 0.011 0.000 1.160 84 F HN 0.241 nan 8.300 nan 0.000 0.501 85 K N 3.171 123.658 120.400 0.145 0.000 2.208 85 K HA 0.543 4.864 4.320 0.001 0.000 0.247 85 K C -0.586 176.061 176.600 0.078 0.000 0.953 85 K CA -1.157 55.174 56.287 0.072 0.000 0.837 85 K CB 2.192 34.688 32.500 -0.008 0.000 1.131 85 K HN 0.456 nan 8.250 nan 0.000 0.431 86 K N 0.735 121.164 120.400 0.048 0.000 2.118 86 K HA 0.656 4.976 4.320 0.001 0.000 0.254 86 K C -0.982 175.626 176.600 0.012 0.000 0.961 86 K CA -0.653 55.662 56.287 0.045 0.000 0.876 86 K CB 1.861 34.385 32.500 0.040 0.000 1.077 86 K HN 0.656 nan 8.250 nan 0.000 0.440 87 A N 1.097 123.929 122.820 0.020 0.000 2.556 87 A HA 0.656 4.976 4.320 0.001 0.000 0.294 87 A C -1.134 176.465 177.584 0.024 0.000 1.091 87 A CA -0.679 51.361 52.037 0.005 0.000 0.704 87 A CB 1.850 20.843 19.000 -0.012 0.000 1.300 87 A HN 0.541 nan 8.150 nan 0.000 0.406 88 T N 0.691 115.258 114.554 0.021 0.000 2.824 88 T HA 0.593 4.944 4.350 0.001 0.000 0.282 88 T C -1.038 173.684 174.700 0.036 0.000 0.993 88 T CA -0.422 61.694 62.100 0.028 0.000 0.967 88 T CB 1.349 70.229 68.868 0.020 0.000 0.960 88 T HN 1.397 nan 8.240 nan 0.000 0.441 89 V N 3.304 123.246 119.914 0.047 0.000 2.656 89 V HA 0.832 4.952 4.120 0.001 0.000 0.307 89 V C -0.226 175.896 176.094 0.047 0.000 1.051 89 V CA -0.461 61.879 62.300 0.066 0.000 0.893 89 V CB 2.040 33.928 31.823 0.110 0.000 0.999 89 V HN 1.015 nan 8.190 nan 0.000 0.426 90 T N 6.968 121.539 114.554 0.029 0.000 2.795 90 T HA 0.655 5.005 4.350 0.001 0.000 0.282 90 T C -0.546 174.129 174.700 -0.041 0.000 0.980 90 T CA -0.520 61.580 62.100 -0.001 0.000 1.012 90 T CB 0.747 69.611 68.868 -0.007 0.000 0.936 90 T HN 0.663 nan 8.240 nan 0.000 0.457 91 L N 3.462 124.654 121.223 -0.053 0.000 2.343 91 L HA 0.525 4.866 4.340 0.001 0.000 0.275 91 L C 0.659 177.453 176.870 -0.127 0.000 1.056 91 L CA -0.864 53.904 54.840 -0.121 0.000 0.804 91 L CB 1.397 43.408 42.059 -0.080 0.000 1.203 91 L HN 0.736 nan 8.230 nan 0.000 0.440 92 E N 2.139 122.222 120.200 -0.195 0.000 2.079 92 E HA 0.114 4.464 4.350 0.001 0.000 0.252 92 E C -1.104 175.395 176.600 -0.168 0.000 0.992 92 E CA -0.586 55.727 56.400 -0.144 0.000 0.829 92 E CB 0.435 30.042 29.700 -0.156 0.000 1.158 92 E HN 0.446 nan 8.360 nan 0.000 0.435 93 D N 2.040 122.386 120.400 -0.090 0.000 2.304 93 D HA 0.152 4.792 4.640 0.001 0.000 0.247 93 D C -0.424 175.907 176.300 0.052 0.000 1.089 93 D CA 0.124 54.077 54.000 -0.077 0.000 0.910 93 D CB 0.848 41.631 40.800 -0.029 0.000 1.199 93 D HN 0.544 nan 8.370 nan 0.000 0.426 94 H N 1.200 120.250 119.070 -0.033 0.000 2.466 94 H HA 0.187 4.743 4.556 0.001 0.000 0.338 94 H C 0.332 175.648 175.328 -0.019 0.000 1.091 94 H CA -0.947 55.086 56.048 -0.027 0.000 1.207 94 H CB 1.645 31.392 29.762 -0.025 0.000 1.466 94 H HN 0.058 nan 8.280 nan 0.000 0.493 95 L N 1.692 122.975 121.223 0.099 0.000 2.590 95 L HA 0.421 4.761 4.340 0.001 0.000 0.227 95 L C 0.644 177.532 176.870 0.031 0.000 1.099 95 L CA 0.392 55.261 54.840 0.049 0.000 0.872 95 L CB -0.360 41.716 42.059 0.027 0.000 1.088 95 L HN 0.655 nan 8.230 nan 0.000 0.479 96 A N -1.515 121.318 122.820 0.021 0.000 2.597 96 A HA 0.676 4.996 4.320 0.001 0.000 0.292 96 A C -1.082 176.486 177.584 -0.027 0.000 1.057 96 A CA -0.548 51.489 52.037 -0.000 0.000 0.674 96 A CB 0.843 19.839 19.000 -0.008 0.000 1.278 96 A HN 0.035 nan 8.150 nan 0.000 0.416 97 c N 0.061 118.647 118.600 -0.023 0.000 3.285 97 c HA 1.022 5.593 4.570 0.001 0.000 0.320 97 c C -0.522 173.551 174.090 -0.028 0.000 1.411 97 c CA -0.793 55.512 56.329 -0.039 0.000 1.429 97 c CB 1.686 44.182 42.510 -0.023 0.000 1.812 97 c HN 1.422 nan 8.230 nan 0.000 0.454 98 K N -0.945 119.436 120.400 -0.032 0.000 2.587 98 K HA 0.633 4.954 4.320 0.001 0.000 0.276 98 K C -1.634 174.953 176.600 -0.022 0.000 0.956 98 K CA -0.269 56.005 56.287 -0.023 0.000 0.857 98 K CB 0.436 32.922 32.500 -0.023 0.000 1.431 98 K HN 0.736 nan 8.250 nan 0.000 0.420 99 c N 1.740 120.331 118.600 -0.015 0.000 2.593 99 c HA 0.391 4.962 4.570 0.001 0.000 0.409 99 c C -0.385 173.697 174.090 -0.014 0.000 1.304 99 c CA 0.068 56.390 56.329 -0.012 0.000 2.007 99 c CB -0.342 42.163 42.510 -0.008 0.000 2.614 99 c HN 0.807 nan 8.230 nan 0.000 0.585 100 E N 1.684 121.876 120.200 -0.015 0.000 2.246 100 E HA 0.275 4.626 4.350 0.001 0.000 0.266 100 E C -0.681 175.912 176.600 -0.011 0.000 0.880 100 E CA -0.236 56.155 56.400 -0.015 0.000 0.762 100 E CB 1.374 31.062 29.700 -0.020 0.000 1.180 100 E HN 0.671 nan 8.360 nan 0.000 0.416 101 T N 2.039 116.587 114.554 -0.010 0.000 2.940 101 T HA 0.184 4.535 4.350 0.001 0.000 0.309 101 T C 0.045 174.740 174.700 -0.008 0.000 1.056 101 T CA -0.171 61.925 62.100 -0.007 0.000 1.137 101 T CB 0.873 69.737 68.868 -0.007 0.000 0.976 101 T HN 0.187 nan 8.240 nan 0.000 0.547 102 V N 0.000 119.910 119.914 -0.006 0.000 2.409 102 V HA 0.000 4.120 4.120 0.001 0.000 0.244 102 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 102 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556