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 2z9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAVVTGQI VCTVRHHGLA HDKLLMVEMI DPQGNPDGQC AVAIDNIGAG DATA SEQUENCE TGEWVLLVSG SSARQAHKSE TSPVDLCVIG IVDEVVSGGQ VIFHKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 2.495 122.877 120.400 -0.031 0.000 2.508 2 K HA 0.720 5.040 4.320 0.001 0.000 0.260 2 K C -1.772 174.788 176.600 -0.067 0.000 0.949 2 K CA -1.088 55.169 56.287 -0.051 0.000 0.834 2 K CB 2.408 34.871 32.500 -0.061 0.000 1.365 2 K HN 0.376 nan 8.250 nan 0.000 0.437 3 L N 1.266 122.429 121.223 -0.099 0.000 2.418 3 L HA 0.655 4.995 4.340 0.001 0.000 0.265 3 L C -0.253 176.480 176.870 -0.229 0.000 1.143 3 L CA 0.371 55.119 54.840 -0.153 0.000 0.809 3 L CB 1.328 43.275 42.059 -0.188 0.000 1.124 3 L HN 1.011 nan 8.230 nan 0.000 0.456 4 A N 2.120 124.776 122.820 -0.273 0.000 2.612 4 A HA 0.778 5.099 4.320 0.001 0.000 0.293 4 A C -1.649 175.719 177.584 -0.359 0.000 1.075 4 A CA -0.578 51.282 52.037 -0.295 0.000 0.680 4 A CB 1.334 20.233 19.000 -0.168 0.000 1.279 4 A HN 0.294 nan 8.150 nan 0.000 0.411 5 V N 0.886 120.590 119.914 -0.350 0.000 2.483 5 V HA 0.430 4.551 4.120 0.001 0.000 0.295 5 V C 0.045 176.080 176.094 -0.097 0.000 1.035 5 V CA -0.723 61.425 62.300 -0.253 0.000 0.896 5 V CB 1.590 33.248 31.823 -0.275 0.000 0.986 5 V HN 0.664 nan 8.190 nan 0.000 0.447 6 V N 4.593 124.497 119.914 -0.017 0.000 2.397 6 V HA 0.095 4.216 4.120 0.001 0.000 0.262 6 V C 1.503 177.602 176.094 0.009 0.000 1.047 6 V CA 0.728 63.028 62.300 0.001 0.000 1.003 6 V CB 0.627 32.466 31.823 0.027 0.000 1.037 6 V HN 1.145 nan 8.190 nan 0.000 0.480 7 T N 1.154 115.703 114.554 -0.008 0.000 3.057 7 T HA 0.462 4.812 4.350 0.001 0.000 0.254 7 T C 0.838 175.541 174.700 0.005 0.000 1.094 7 T CA 0.525 62.624 62.100 -0.001 0.000 1.088 7 T CB 0.562 69.421 68.868 -0.016 0.000 0.934 7 T HN 0.978 nan 8.240 nan 0.000 0.497 8 G N -0.357 108.445 108.800 0.003 0.000 2.393 8 G HA2 0.488 4.448 3.960 0.001 0.000 0.264 8 G HA3 0.488 4.448 3.960 0.001 0.000 0.264 8 G C -2.243 172.659 174.900 0.003 0.000 1.221 8 G CA -0.717 44.386 45.100 0.005 0.000 0.912 8 G HN 0.428 nan 8.290 nan 0.000 0.483 9 Q N -0.791 119.010 119.800 0.002 0.000 2.379 9 Q HA 0.666 5.006 4.340 0.001 0.000 0.278 9 Q C -1.862 174.136 176.000 -0.003 0.000 1.068 9 Q CA -0.710 55.093 55.803 0.001 0.000 0.816 9 Q CB 2.417 31.159 28.738 0.007 0.000 1.387 9 Q HN 0.457 nan 8.270 nan 0.000 0.413 10 I N 1.906 122.471 120.570 -0.007 0.000 2.530 10 I HA 0.447 4.617 4.170 0.001 0.000 0.297 10 I C -0.929 175.182 176.117 -0.010 0.000 1.011 10 I CA -0.684 60.609 61.300 -0.011 0.000 1.107 10 I CB 2.261 40.250 38.000 -0.018 0.000 1.285 10 I HN 0.338 nan 8.210 nan 0.000 0.436 11 V N 4.243 124.151 119.914 -0.010 0.000 2.407 11 V HA 0.375 4.496 4.120 0.001 0.000 0.291 11 V C -0.948 175.136 176.094 -0.017 0.000 1.018 11 V CA -0.487 61.808 62.300 -0.010 0.000 0.842 11 V CB 1.322 33.143 31.823 -0.003 0.000 0.996 11 V HN 0.813 nan 8.190 nan 0.000 0.426 12 C N 3.686 122.970 119.300 -0.026 0.000 2.335 12 C HA 0.383 4.844 4.460 0.001 0.000 0.318 12 C C 1.820 176.783 174.990 -0.045 0.000 1.150 12 C CA -0.074 58.923 59.018 -0.035 0.000 1.466 12 C CB 0.529 28.243 27.740 -0.042 0.000 2.024 12 C HN 1.014 nan 8.230 nan 0.000 0.429 13 T N -0.305 114.227 114.554 -0.036 0.000 2.732 13 T HA -0.043 4.308 4.350 0.001 0.000 0.261 13 T C 0.713 175.375 174.700 -0.063 0.000 1.040 13 T CA 0.920 62.997 62.100 -0.038 0.000 1.145 13 T CB -0.256 68.603 68.868 -0.016 0.000 0.866 13 T HN 0.364 nan 8.240 nan 0.000 0.427 14 V N 4.315 124.195 119.914 -0.057 0.000 2.415 14 V HA 0.448 4.569 4.120 0.001 0.000 0.267 14 V C 0.296 176.334 176.094 -0.093 0.000 1.042 14 V CA -0.569 61.684 62.300 -0.078 0.000 1.000 14 V CB -0.729 31.062 31.823 -0.055 0.000 1.015 14 V HN 0.682 nan 8.190 nan 0.000 0.478 15 R N 2.269 122.683 120.500 -0.144 0.000 2.764 15 R HA 0.541 4.882 4.340 0.001 0.000 0.270 15 R C -0.666 175.524 176.300 -0.183 0.000 1.014 15 R CA -1.147 54.880 56.100 -0.122 0.000 0.904 15 R CB 1.017 31.252 30.300 -0.108 0.000 1.236 15 R HN 0.583 nan 8.270 nan 0.000 0.466 16 H N 0.579 119.548 119.070 -0.169 0.000 3.070 16 H HA 0.024 4.580 4.556 0.001 0.000 0.313 16 H C 0.375 175.624 175.328 -0.130 0.000 0.997 16 H CA 0.849 56.810 56.048 -0.144 0.000 1.438 16 H CB 0.650 30.374 29.762 -0.063 0.000 1.455 16 H HN 0.700 nan 8.280 nan 0.000 0.575 17 H N 2.205 121.044 119.070 -0.384 0.000 2.457 17 H HA -0.084 4.473 4.556 0.001 0.000 0.297 17 H C 2.121 177.409 175.328 -0.067 0.000 1.092 17 H CA 1.218 57.142 56.048 -0.205 0.000 1.309 17 H CB 0.256 29.888 29.762 -0.217 0.000 1.382 17 H HN 0.841 nan 8.280 nan 0.000 0.535 18 G N -0.087 108.796 108.800 0.137 0.000 2.776 18 G HA2 -0.084 3.876 3.960 0.001 0.000 0.209 18 G HA3 -0.084 3.876 3.960 0.001 0.000 0.209 18 G C 1.068 176.138 174.900 0.284 0.000 1.145 18 G CA 0.163 45.434 45.100 0.285 0.000 0.791 18 G HN 0.330 nan 8.290 nan 0.000 0.530 19 L N -0.603 120.739 121.223 0.199 0.000 2.592 19 L HA 0.378 4.719 4.340 0.001 0.000 0.227 19 L C 2.086 179.034 176.870 0.131 0.000 1.127 19 L CA 0.189 55.104 54.840 0.125 0.000 0.884 19 L CB -0.222 41.847 42.059 0.017 0.000 1.065 19 L HN 0.336 nan 8.230 nan 0.000 0.457 20 A N 0.827 123.717 122.820 0.116 0.000 5.295 20 A HA -0.355 3.966 4.320 0.001 0.000 0.313 20 A C 0.908 178.493 177.584 0.001 0.000 1.912 20 A CA 1.760 53.874 52.037 0.128 0.000 0.714 20 A CB -1.122 17.983 19.000 0.174 0.000 1.319 20 A HN 0.513 nan 8.150 nan 0.000 0.375 21 H N 0.464 119.580 119.070 0.076 0.000 2.637 21 H HA 0.224 4.781 4.556 0.001 0.000 0.245 21 H C -0.976 174.387 175.328 0.058 0.000 1.190 21 H CA -0.112 55.969 56.048 0.055 0.000 0.934 21 H CB 0.097 29.884 29.762 0.041 0.000 1.950 21 H HN 0.583 nan 8.280 nan 0.000 0.614 22 D N 1.697 122.182 120.400 0.141 0.000 2.341 22 D HA 0.068 4.708 4.640 0.001 0.000 0.245 22 D C 0.663 177.003 176.300 0.066 0.000 1.106 22 D CA -0.058 54.016 54.000 0.123 0.000 0.905 22 D CB 1.582 42.493 40.800 0.184 0.000 1.202 22 D HN -0.018 nan 8.370 nan 0.000 0.426 23 K N 1.272 121.707 120.400 0.057 0.000 2.295 23 K HA 0.268 4.588 4.320 0.001 0.000 0.270 23 K C -0.082 176.524 176.600 0.010 0.000 1.011 23 K CA -0.265 56.041 56.287 0.032 0.000 0.953 23 K CB 0.628 33.148 32.500 0.034 0.000 0.956 23 K HN 0.337 nan 8.250 nan 0.000 0.477 24 L N 4.388 125.609 121.223 -0.004 0.000 2.295 24 L HA 0.261 4.601 4.340 0.001 0.000 0.281 24 L C -0.689 176.173 176.870 -0.014 0.000 1.018 24 L CA -1.088 53.740 54.840 -0.020 0.000 0.841 24 L CB 0.536 42.576 42.059 -0.032 0.000 1.218 24 L HN 0.299 nan 8.230 nan 0.000 0.424 25 L N 1.630 122.845 121.223 -0.013 0.000 2.309 25 L HA 0.619 4.959 4.340 0.001 0.000 0.282 25 L C -0.106 176.753 176.870 -0.018 0.000 1.036 25 L CA -0.840 53.995 54.840 -0.009 0.000 0.806 25 L CB 0.911 42.971 42.059 0.000 0.000 1.220 25 L HN 0.479 nan 8.230 nan 0.000 0.429 26 M N 4.361 123.951 119.600 -0.016 0.000 2.268 26 M HA 0.477 4.958 4.480 0.001 0.000 0.349 26 M C -0.468 175.816 176.300 -0.028 0.000 1.485 26 M CA 0.216 55.503 55.300 -0.022 0.000 1.094 26 M CB 0.305 32.895 32.600 -0.017 0.000 1.843 26 M HN 0.631 nan 8.290 nan 0.000 0.460 27 V N 2.301 122.191 119.914 -0.040 0.000 2.656 27 V HA 0.678 4.799 4.120 0.001 0.000 0.307 27 V C -0.941 175.111 176.094 -0.070 0.000 1.051 27 V CA -0.781 61.486 62.300 -0.055 0.000 0.893 27 V CB 1.873 33.661 31.823 -0.058 0.000 0.999 27 V HN 0.845 nan 8.190 nan 0.000 0.426 28 E N 3.524 123.668 120.200 -0.093 0.000 2.182 28 E HA 0.547 4.897 4.350 0.001 0.000 0.258 28 E C -0.641 175.869 176.600 -0.151 0.000 0.879 28 E CA -1.019 55.319 56.400 -0.104 0.000 0.754 28 E CB 1.627 31.272 29.700 -0.091 0.000 1.162 28 E HN 0.819 nan 8.360 nan 0.000 0.419 29 M N 4.297 123.816 119.600 -0.135 0.000 2.252 29 M HA 0.175 4.656 4.480 0.001 0.000 0.329 29 M C -0.197 175.982 176.300 -0.202 0.000 1.101 29 M CA 0.671 55.875 55.300 -0.160 0.000 1.117 29 M CB 0.290 32.821 32.600 -0.116 0.000 1.563 29 M HN 0.490 nan 8.290 nan 0.000 0.445 30 I N -1.906 118.508 120.570 -0.261 0.000 3.074 30 I HA 0.621 4.792 4.170 0.001 0.000 0.310 30 I C -0.827 175.149 176.117 -0.235 0.000 1.153 30 I CA -1.294 59.826 61.300 -0.300 0.000 0.993 30 I CB 2.104 39.779 38.000 -0.542 0.000 1.237 30 I HN 0.363 nan 8.210 nan 0.000 0.443 31 D N 3.234 123.524 120.400 -0.182 0.000 2.339 31 D HA 0.317 4.957 4.640 0.001 0.000 0.245 31 D C -1.818 174.405 176.300 -0.128 0.000 1.115 31 D CA -1.755 52.175 54.000 -0.116 0.000 0.917 31 D CB 1.474 42.235 40.800 -0.064 0.000 1.192 31 D HN 0.319 nan 8.370 nan 0.000 0.428 32 P HA -0.123 nan 4.420 nan 0.000 0.221 32 P C 0.829 178.190 177.300 0.102 0.000 1.145 32 P CA 0.932 64.041 63.100 0.015 0.000 0.795 32 P CB 0.250 31.973 31.700 0.038 0.000 0.775 33 Q N -0.811 119.029 119.800 0.067 0.000 2.167 33 Q HA 0.094 4.434 4.340 0.001 0.000 0.202 33 Q C 1.250 177.351 176.000 0.169 0.000 0.970 33 Q CA 1.632 57.501 55.803 0.111 0.000 0.855 33 Q CB -0.620 28.157 28.738 0.063 0.000 0.911 33 Q HN 0.249 nan 8.270 nan 0.000 0.438 34 G N 0.001 108.835 108.800 0.056 0.000 2.189 34 G HA2 -0.136 3.825 3.960 0.001 0.000 0.113 34 G HA3 -0.136 3.825 3.960 0.001 0.000 0.113 34 G C -0.892 173.976 174.900 -0.053 0.000 1.038 34 G CA -0.377 44.729 45.100 0.010 0.000 0.704 34 G HN 0.184 nan 8.290 nan 0.000 0.490 35 N N 1.730 120.378 118.700 -0.086 0.000 2.485 35 N HA 0.430 5.171 4.740 0.001 0.000 0.243 35 N C -2.896 172.553 175.510 -0.101 0.000 0.987 35 N CA -1.324 51.689 53.050 -0.062 0.000 0.940 35 N CB 1.696 40.162 38.487 -0.036 0.000 1.122 35 N HN 0.059 nan 8.380 nan 0.000 0.509 36 P HA 0.010 nan 4.420 nan 0.000 0.260 36 P C 0.139 177.391 177.300 -0.080 0.000 1.185 36 P CA 0.184 63.223 63.100 -0.102 0.000 0.763 36 P CB 0.643 32.301 31.700 -0.070 0.000 0.776 37 D N 2.602 122.947 120.400 -0.091 0.000 2.363 37 D HA 0.037 4.677 4.640 0.001 0.000 0.226 37 D C 1.909 178.175 176.300 -0.056 0.000 1.020 37 D CA 1.253 55.211 54.000 -0.070 0.000 0.892 37 D CB -0.257 40.498 40.800 -0.075 0.000 0.900 37 D HN 0.567 nan 8.370 nan 0.000 0.531 38 G N 0.367 109.133 108.800 -0.057 0.000 2.507 38 G HA2 -0.364 3.597 3.960 0.001 0.000 0.240 38 G HA3 -0.364 3.597 3.960 0.001 0.000 0.240 38 G C 0.482 175.353 174.900 -0.047 0.000 1.119 38 G CA 0.029 45.102 45.100 -0.045 0.000 0.664 38 G HN 0.335 nan 8.290 nan 0.000 0.516 39 Q N 0.829 120.598 119.800 -0.051 0.000 2.687 39 Q HA 0.139 4.480 4.340 0.001 0.000 0.341 39 Q C 0.355 176.321 176.000 -0.057 0.000 1.074 39 Q CA 0.908 56.680 55.803 -0.052 0.000 1.115 39 Q CB 0.131 28.834 28.738 -0.058 0.000 0.996 39 Q HN 0.537 nan 8.270 nan 0.000 0.397 40 C N 1.999 121.271 119.300 -0.048 0.000 2.470 40 C HA 0.950 5.410 4.460 0.001 0.000 0.341 40 C C 0.178 175.140 174.990 -0.046 0.000 1.190 40 C CA -0.201 58.788 59.018 -0.048 0.000 1.904 40 C CB 1.525 29.241 27.740 -0.039 0.000 2.354 40 C HN 0.914 nan 8.230 nan 0.000 0.509 41 A N 1.414 124.206 122.820 -0.046 0.000 2.566 41 A HA 0.736 5.057 4.320 0.001 0.000 0.290 41 A C -1.899 175.659 177.584 -0.043 0.000 1.071 41 A CA -0.305 51.705 52.037 -0.045 0.000 0.658 41 A CB 0.709 19.680 19.000 -0.049 0.000 1.285 41 A HN 0.660 nan 8.150 nan 0.000 0.427 42 V N 0.753 120.641 119.914 -0.043 0.000 2.409 42 V HA 0.719 4.840 4.120 0.001 0.000 0.291 42 V C 0.365 176.430 176.094 -0.047 0.000 1.020 42 V CA 0.039 62.314 62.300 -0.042 0.000 0.848 42 V CB 1.220 33.019 31.823 -0.041 0.000 0.990 42 V HN 1.579 nan 8.190 nan 0.000 0.430 43 A N 5.190 127.984 122.820 -0.043 0.000 2.337 43 A HA 0.817 5.137 4.320 0.001 0.000 0.329 43 A C -0.548 177.009 177.584 -0.045 0.000 1.146 43 A CA -0.600 51.411 52.037 -0.044 0.000 0.800 43 A CB 1.010 19.990 19.000 -0.034 0.000 1.220 43 A HN 0.873 nan 8.150 nan 0.000 0.472 44 I N 1.086 121.617 120.570 -0.066 0.000 2.696 44 I HA 0.285 4.456 4.170 0.001 0.000 0.284 44 I C -0.669 175.446 176.117 -0.004 0.000 1.129 44 I CA 0.283 61.540 61.300 -0.071 0.000 1.410 44 I CB 0.828 38.706 38.000 -0.203 0.000 1.399 44 I HN 0.706 nan 8.210 nan 0.000 0.579 45 D N 4.675 125.094 120.400 0.031 0.000 2.788 45 D HA 0.260 4.900 4.640 0.001 0.000 0.247 45 D C -0.554 175.797 176.300 0.085 0.000 1.236 45 D CA -0.588 53.445 54.000 0.055 0.000 0.898 45 D CB 0.966 41.788 40.800 0.036 0.000 1.401 45 D HN 0.551 nan 8.370 nan 0.000 0.549 46 N N 3.662 122.418 118.700 0.095 0.000 2.159 46 N HA 0.115 4.856 4.740 0.001 0.000 0.217 46 N C 1.112 176.654 175.510 0.053 0.000 1.223 46 N CA -0.065 53.034 53.050 0.082 0.000 0.896 46 N CB -0.020 38.521 38.487 0.089 0.000 1.064 46 N HN 0.425 nan 8.380 nan 0.000 0.518 47 I N 0.251 120.851 120.570 0.049 0.000 2.400 47 I HA 0.155 4.325 4.170 0.001 0.000 0.248 47 I C 0.652 176.791 176.117 0.037 0.000 1.109 47 I CA 1.101 62.424 61.300 0.039 0.000 1.425 47 I CB -0.318 37.705 38.000 0.039 0.000 1.094 47 I HN 0.334 nan 8.210 nan 0.000 0.425 48 G N 1.945 110.768 108.800 0.040 0.000 2.919 48 G HA2 0.036 3.997 3.960 0.001 0.000 0.225 48 G HA3 0.036 3.997 3.960 0.001 0.000 0.225 48 G C -0.190 174.732 174.900 0.037 0.000 1.117 48 G CA -0.238 44.884 45.100 0.037 0.000 1.033 48 G HN 0.516 nan 8.290 nan 0.000 0.532 49 A N 0.053 122.897 122.820 0.040 0.000 2.301 49 A HA 0.960 5.280 4.320 0.001 0.000 0.312 49 A C 0.965 178.575 177.584 0.043 0.000 1.182 49 A CA 0.428 52.492 52.037 0.045 0.000 0.826 49 A CB 1.225 20.254 19.000 0.049 0.000 1.134 49 A HN 1.847 nan 8.150 nan 0.000 0.501 50 G N 0.192 109.020 108.800 0.048 0.000 2.511 50 G HA2 0.531 4.491 3.960 0.001 0.000 0.316 50 G HA3 0.531 4.491 3.960 0.001 0.000 0.316 50 G C 0.295 175.227 174.900 0.054 0.000 1.210 50 G CA 0.201 45.328 45.100 0.045 0.000 0.969 50 G HN 1.161 nan 8.290 nan 0.000 0.492 51 T N -2.485 112.098 114.554 0.048 0.000 2.919 51 T HA 0.441 4.791 4.350 0.001 0.000 0.302 51 T C 1.442 176.187 174.700 0.075 0.000 1.031 51 T CA 0.860 62.992 62.100 0.052 0.000 1.127 51 T CB 1.126 70.018 68.868 0.039 0.000 0.952 51 T HN 2.215 nan 8.240 nan 0.000 0.540 52 G N 2.020 110.878 108.800 0.096 0.000 2.336 52 G HA2 -0.228 3.733 3.960 0.001 0.000 0.233 52 G HA3 -0.228 3.733 3.960 0.001 0.000 0.233 52 G C -0.057 174.979 174.900 0.227 0.000 1.053 52 G CA 0.064 45.251 45.100 0.145 0.000 0.625 52 G HN 0.914 nan 8.290 nan 0.000 0.511 53 E N 0.217 120.530 120.200 0.189 0.000 2.360 53 E HA 0.294 4.644 4.350 0.001 0.000 0.269 53 E C -0.256 176.522 176.600 0.297 0.000 1.022 53 E CA -0.554 55.987 56.400 0.234 0.000 0.887 53 E CB 0.485 30.277 29.700 0.153 0.000 0.990 53 E HN 0.306 nan 8.360 nan 0.000 0.426 54 W N 2.912 124.155 121.300 -0.095 0.000 2.238 54 W HA 0.242 4.902 4.660 0.001 0.000 0.321 54 W C -0.001 176.455 176.519 -0.105 0.000 1.293 54 W CA -0.569 56.635 57.345 -0.235 0.000 1.204 54 W CB 0.296 29.368 29.460 -0.647 0.000 1.167 54 W HN 0.188 nan 8.180 nan 0.000 0.553 55 V N 2.467 122.421 119.914 0.068 0.000 3.001 55 V HA 0.593 4.713 4.120 0.001 0.000 0.314 55 V C -1.129 174.969 176.094 0.007 0.000 1.099 55 V CA -1.413 60.913 62.300 0.043 0.000 0.989 55 V CB 2.262 34.097 31.823 0.020 0.000 1.040 55 V HN 0.280 nan 8.190 nan 0.000 0.434 56 L N 3.532 124.768 121.223 0.021 0.000 2.272 56 L HA 0.605 4.946 4.340 0.001 0.000 0.289 56 L C -0.559 176.310 176.870 -0.002 0.000 1.032 56 L CA -0.249 54.596 54.840 0.008 0.000 0.810 56 L CB 0.871 42.946 42.059 0.027 0.000 1.205 56 L HN 0.721 nan 8.230 nan 0.000 0.422 57 L N 5.568 126.780 121.223 -0.019 0.000 2.317 57 L HA 0.610 4.951 4.340 0.001 0.000 0.281 57 L C -0.137 176.724 176.870 -0.014 0.000 1.024 57 L CA -0.957 53.872 54.840 -0.020 0.000 0.810 57 L CB 1.999 44.036 42.059 -0.037 0.000 1.240 57 L HN 0.398 nan 8.230 nan 0.000 0.427 58 V N 0.092 120.002 119.914 -0.007 0.000 2.555 58 V HA 0.817 4.937 4.120 0.001 0.000 0.302 58 V C -0.004 176.085 176.094 -0.009 0.000 1.038 58 V CA -0.339 61.958 62.300 -0.005 0.000 0.887 58 V CB 1.543 33.369 31.823 0.006 0.000 0.991 58 V HN 0.853 nan 8.190 nan 0.000 0.434 59 S N 3.418 119.110 115.700 -0.013 0.000 2.766 59 S HA 1.011 5.481 4.470 0.001 0.000 0.307 59 S C 0.675 175.267 174.600 -0.013 0.000 1.121 59 S CA 0.075 58.265 58.200 -0.017 0.000 0.980 59 S CB 1.104 64.290 63.200 -0.023 0.000 1.159 59 S HN 2.779 nan 8.310 nan 0.000 0.546 60 G N 1.098 109.888 108.800 -0.017 0.000 2.575 60 G HA2 -0.326 3.634 3.960 0.001 0.000 0.267 60 G HA3 -0.326 3.634 3.960 0.001 0.000 0.267 60 G C 0.911 175.806 174.900 -0.007 0.000 1.264 60 G CA 0.632 45.724 45.100 -0.014 0.000 0.935 60 G HN 1.727 nan 8.290 nan 0.000 0.568 61 S N -0.576 115.122 115.700 -0.004 0.000 2.419 61 S HA -0.077 4.393 4.470 0.001 0.000 0.233 61 S C 2.564 177.169 174.600 0.009 0.000 1.016 61 S CA 2.248 60.449 58.200 0.002 0.000 0.974 61 S CB -0.468 62.733 63.200 0.002 0.000 0.786 61 S HN 1.044 nan 8.310 nan 0.000 0.492 62 S N 1.377 117.081 115.700 0.008 0.000 2.402 62 S HA 0.090 4.560 4.470 0.001 0.000 0.229 62 S C 2.229 176.842 174.600 0.021 0.000 1.021 62 S CA 0.872 59.080 58.200 0.013 0.000 0.974 62 S CB -0.620 62.585 63.200 0.009 0.000 0.800 62 S HN 0.711 nan 8.310 nan 0.000 0.484 63 A N 2.355 125.185 122.820 0.015 0.000 1.940 63 A HA -0.148 4.173 4.320 0.001 0.000 0.219 63 A C 2.184 179.797 177.584 0.047 0.000 1.176 63 A CA 1.219 53.269 52.037 0.021 0.000 0.631 63 A CB -0.424 18.575 19.000 -0.003 0.000 0.814 63 A HN 0.415 nan 8.150 nan 0.000 0.446 64 R N -0.820 119.704 120.500 0.039 0.000 2.062 64 R HA -0.118 4.223 4.340 0.001 0.000 0.231 64 R C 2.424 178.772 176.300 0.080 0.000 1.136 64 R CA 1.379 57.519 56.100 0.065 0.000 0.948 64 R CB -0.484 29.840 30.300 0.039 0.000 0.845 64 R HN 0.576 nan 8.270 nan 0.000 0.430 65 Q N 0.555 120.384 119.800 0.048 0.000 2.077 65 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 65 Q C 2.236 178.259 176.000 0.039 0.000 0.989 65 Q CA 1.899 57.723 55.803 0.035 0.000 0.853 65 Q CB -0.408 28.344 28.738 0.023 0.000 0.907 65 Q HN 0.362 nan 8.270 nan 0.000 0.418 66 A N 0.862 123.712 122.820 0.050 0.000 1.902 66 A HA -0.238 4.083 4.320 0.001 0.000 0.217 66 A C 2.015 179.646 177.584 0.078 0.000 1.181 66 A CA 1.781 53.849 52.037 0.053 0.000 0.623 66 A CB -0.941 18.089 19.000 0.051 0.000 0.818 66 A HN 0.541 nan 8.150 nan 0.000 0.443 67 H N -1.263 117.812 119.070 0.009 0.000 2.299 67 H HA -0.077 4.479 4.556 0.000 0.000 0.302 67 H C 1.899 177.237 175.328 0.018 0.000 1.078 67 H CA 1.982 58.037 56.048 0.013 0.000 1.323 67 H CB 0.103 29.872 29.762 0.011 0.000 1.381 67 H HN 0.531 nan 8.280 nan 0.000 0.498 68 K N -0.743 119.586 120.400 -0.119 0.000 3.118 68 K HA 0.040 4.360 4.320 0.001 0.000 0.239 68 K C -0.359 176.220 176.600 -0.036 0.000 2.173 68 K CA 0.584 56.779 56.287 -0.154 0.000 1.423 68 K CB 0.504 32.852 32.500 -0.253 0.000 2.463 68 K HN 0.341 nan 8.250 nan 0.000 0.515 69 S N -0.646 115.060 115.700 0.011 0.000 2.727 69 S HA 0.324 4.794 4.470 0.001 0.000 0.278 69 S C 0.315 174.940 174.600 0.041 0.000 1.186 69 S CA -0.795 57.418 58.200 0.022 0.000 0.836 69 S CB 1.386 64.594 63.200 0.014 0.000 1.186 69 S HN 0.177 nan 8.310 nan 0.000 0.499 70 E N 1.232 121.450 120.200 0.031 0.000 2.204 70 E HA -0.118 4.233 4.350 0.001 0.000 0.195 70 E C 2.115 178.737 176.600 0.037 0.000 0.990 70 E CA 1.952 58.370 56.400 0.030 0.000 0.821 70 E CB -0.693 29.020 29.700 0.020 0.000 0.750 70 E HN 0.871 nan 8.360 nan 0.000 0.477 71 T N -0.954 113.628 114.554 0.047 0.000 2.833 71 T HA -0.068 4.282 4.350 0.001 0.000 0.269 71 T C 1.382 176.131 174.700 0.081 0.000 1.054 71 T CA 0.479 62.616 62.100 0.062 0.000 1.135 71 T CB -0.213 68.696 68.868 0.069 0.000 0.869 71 T HN -0.162 nan 8.240 nan 0.000 0.466 72 S N 3.954 119.718 115.700 0.107 0.000 2.563 72 S HA 0.198 4.669 4.470 0.001 0.000 0.294 72 S C -2.160 172.464 174.600 0.040 0.000 1.279 72 S CA -0.706 57.587 58.200 0.155 0.000 1.069 72 S CB 0.650 64.037 63.200 0.312 0.000 0.828 72 S HN 0.410 nan 8.310 nan 0.000 0.497 73 P HA 0.231 nan 4.420 nan 0.000 0.208 73 P C -0.825 176.389 177.300 -0.144 0.000 1.837 73 P CA -0.254 62.754 63.100 -0.153 0.000 0.953 73 P CB -0.372 31.087 31.700 -0.402 0.000 1.870 74 V N -1.455 118.398 119.914 -0.102 0.000 2.789 74 V HA 0.658 4.779 4.120 0.001 0.000 0.311 74 V C 0.015 176.067 176.094 -0.070 0.000 1.073 74 V CA -0.912 61.320 62.300 -0.114 0.000 0.921 74 V CB 2.626 34.345 31.823 -0.174 0.000 1.009 74 V HN 0.061 nan 8.190 nan 0.000 0.426 75 D N 2.729 123.089 120.400 -0.067 0.000 2.535 75 D HA 0.346 4.987 4.640 0.001 0.000 0.229 75 D C -0.177 176.098 176.300 -0.042 0.000 1.238 75 D CA -0.052 53.919 54.000 -0.047 0.000 0.824 75 D CB 0.926 41.697 40.800 -0.047 0.000 1.045 75 D HN 0.545 nan 8.370 nan 0.000 0.500 76 L N 0.256 121.450 121.223 -0.048 0.000 2.795 76 L HA 0.355 4.695 4.340 0.001 0.000 0.260 76 L C -2.224 174.621 176.870 -0.042 0.000 0.935 76 L CA -0.513 54.302 54.840 -0.042 0.000 0.985 76 L CB 1.661 43.692 42.059 -0.047 0.000 1.433 76 L HN 0.198 nan 8.230 nan 0.000 0.447 77 C N 4.152 123.439 119.300 -0.021 0.000 2.686 77 C HA 0.570 5.031 4.460 0.001 0.000 0.318 77 C C -0.628 174.366 174.990 0.007 0.000 1.160 77 C CA -0.439 58.577 59.018 -0.003 0.000 1.396 77 C CB 1.982 29.739 27.740 0.027 0.000 1.924 77 C HN 0.618 nan 8.230 nan 0.000 0.471 78 V N 7.927 127.850 119.914 0.015 0.000 2.455 78 V HA 0.423 4.544 4.120 0.001 0.000 0.273 78 V C 0.595 176.708 176.094 0.032 0.000 1.045 78 V CA 0.300 62.611 62.300 0.018 0.000 0.976 78 V CB 0.973 32.807 31.823 0.019 0.000 0.993 78 V HN 0.837 nan 8.190 nan 0.000 0.475 79 I N 4.845 125.432 120.570 0.028 0.000 4.082 79 I HA 0.755 4.925 4.170 0.001 0.000 0.337 79 I C 0.572 176.709 176.117 0.032 0.000 1.352 79 I CA 0.150 61.468 61.300 0.031 0.000 1.097 79 I CB 0.075 38.091 38.000 0.026 0.000 1.048 79 I HN 0.637 nan 8.210 nan 0.000 0.393 80 G N 0.817 109.639 108.800 0.035 0.000 2.667 80 G HA2 0.611 4.572 3.960 0.001 0.000 0.294 80 G HA3 0.611 4.572 3.960 0.001 0.000 0.294 80 G C -1.606 173.327 174.900 0.055 0.000 1.467 80 G CA -0.673 44.453 45.100 0.043 0.000 0.852 80 G HN 0.108 nan 8.290 nan 0.000 0.521 81 I N 0.992 121.599 120.570 0.063 0.000 2.412 81 I HA 0.363 4.534 4.170 0.001 0.000 0.296 81 I C 0.137 176.319 176.117 0.108 0.000 0.987 81 I CA -1.119 60.232 61.300 0.086 0.000 1.180 81 I CB 2.049 40.093 38.000 0.074 0.000 1.340 81 I HN 0.123 nan 8.210 nan 0.000 0.455 82 V N 5.838 125.853 119.914 0.168 0.000 2.530 82 V HA 0.067 4.188 4.120 0.001 0.000 0.282 82 V C 0.551 176.778 176.094 0.222 0.000 1.048 82 V CA -0.097 62.337 62.300 0.224 0.000 0.997 82 V CB 1.085 33.102 31.823 0.324 0.000 0.987 82 V HN 0.740 nan 8.190 nan 0.000 0.477 83 D N 2.906 123.365 120.400 0.099 0.000 2.197 83 D HA 0.069 4.709 4.640 0.001 0.000 0.212 83 D C 0.669 176.842 176.300 -0.212 0.000 0.963 83 D CA 0.846 54.798 54.000 -0.079 0.000 0.864 83 D CB 0.694 41.455 40.800 -0.066 0.000 1.009 83 D HN 0.886 nan 8.370 nan 0.000 0.479 84 E N -0.794 119.404 120.200 -0.003 0.000 2.416 84 E HA 0.471 4.822 4.350 0.001 0.000 0.280 84 E C -1.573 175.135 176.600 0.181 0.000 1.055 84 E CA -0.846 55.565 56.400 0.018 0.000 0.825 84 E CB 1.962 31.686 29.700 0.039 0.000 1.312 84 E HN -0.265 nan 8.360 nan 0.000 0.452 85 V N 1.327 121.368 119.914 0.212 0.000 2.407 85 V HA 0.449 4.569 4.120 0.001 0.000 0.291 85 V C 0.063 176.233 176.094 0.126 0.000 1.018 85 V CA -0.718 61.700 62.300 0.197 0.000 0.842 85 V CB 1.124 33.113 31.823 0.278 0.000 0.996 85 V HN 0.621 nan 8.190 nan 0.000 0.426 86 V N 1.767 121.737 119.914 0.093 0.000 2.850 86 V HA 0.882 5.003 4.120 0.001 0.000 0.315 86 V C 0.165 176.296 176.094 0.062 0.000 1.064 86 V CA -0.445 61.892 62.300 0.063 0.000 0.979 86 V CB 2.047 33.895 31.823 0.043 0.000 1.039 86 V HN 0.817 nan 8.190 nan 0.000 0.452 87 S N 2.176 117.905 115.700 0.048 0.000 2.317 87 S HA 0.579 5.050 4.470 0.001 0.000 0.144 87 S C 0.342 174.960 174.600 0.030 0.000 1.660 87 S CA 0.408 58.634 58.200 0.044 0.000 1.273 87 S CB -0.530 62.701 63.200 0.051 0.000 1.330 87 S HN 2.783 nan 8.310 nan 0.000 0.395 88 G N 1.425 110.241 108.800 0.025 0.000 2.438 88 G HA2 0.154 4.114 3.960 0.001 0.000 0.272 88 G HA3 0.154 4.114 3.960 0.001 0.000 0.272 88 G C 1.204 176.111 174.900 0.013 0.000 0.991 88 G CA 0.410 45.521 45.100 0.018 0.000 1.348 88 G HN 2.024 nan 8.290 nan 0.000 0.483 89 G N -0.118 108.687 108.800 0.009 0.000 2.220 89 G HA2 -0.240 3.720 3.960 0.001 0.000 0.269 89 G HA3 -0.240 3.720 3.960 0.001 0.000 0.269 89 G C 0.475 175.374 174.900 -0.002 0.000 0.977 89 G CA 1.568 46.669 45.100 0.002 0.000 0.634 89 G HN 1.843 nan 8.290 nan 0.000 0.539 90 Q N 0.266 120.070 119.800 0.006 0.000 2.333 90 Q HA 0.586 4.927 4.340 0.001 0.000 0.265 90 Q C -0.522 175.485 176.000 0.010 0.000 0.989 90 Q CA -0.803 55.003 55.803 0.004 0.000 0.842 90 Q CB 1.905 30.651 28.738 0.013 0.000 1.262 90 Q HN 0.203 nan 8.270 nan 0.000 0.451 91 V N 7.410 127.320 119.914 -0.007 0.000 2.372 91 V HA 0.074 4.195 4.120 0.001 0.000 0.261 91 V C 1.280 177.379 176.094 0.008 0.000 1.055 91 V CA -0.064 62.233 62.300 -0.004 0.000 0.930 91 V CB 0.291 32.083 31.823 -0.051 0.000 1.031 91 V HN 0.888 nan 8.190 nan 0.000 0.479 92 I N 1.967 122.569 120.570 0.052 0.000 2.852 92 I HA 0.291 4.462 4.170 0.001 0.000 0.264 92 I C 0.463 176.638 176.117 0.097 0.000 1.179 92 I CA 1.095 62.445 61.300 0.082 0.000 1.480 92 I CB 0.209 38.283 38.000 0.122 0.000 1.111 92 I HN 0.479 nan 8.210 nan 0.000 0.441 93 F N 1.760 121.634 119.950 -0.127 0.000 2.569 93 F HA 0.630 5.157 4.527 0.001 0.000 0.312 93 F C -1.119 174.562 175.800 -0.198 0.000 1.109 93 F CA -0.842 56.954 58.000 -0.339 0.000 0.919 93 F CB 1.531 40.022 39.000 -0.849 0.000 1.211 93 F HN 0.012 nan 8.300 nan 0.000 0.446 94 H N 3.954 122.220 119.070 -1.339 0.000 2.806 94 H HA 0.358 4.914 4.556 0.001 0.000 0.367 94 H C -1.431 173.094 175.328 -1.339 0.000 1.136 94 H CA -0.971 54.385 56.048 -1.154 0.000 1.178 94 H CB 1.647 31.097 29.762 -0.520 0.000 1.718 94 H HN 0.704 nan 8.280 nan 0.000 0.540 95 K N 5.775 125.322 120.400 -1.421 0.000 2.298 95 K HA 0.414 4.734 4.320 0.001 0.000 0.280 95 K C -0.837 175.511 176.600 -0.421 0.000 1.032 95 K CA -0.432 55.414 56.287 -0.734 0.000 0.958 95 K CB 0.794 33.054 32.500 -0.400 0.000 0.978 95 K HN 0.511 nan 8.250 nan 0.000 0.472 96 L N 0.000 121.105 121.223 -0.196 0.000 2.949 96 L HA 0.000 4.340 4.340 0.001 0.000 0.249 96 L CA 0.000 54.792 54.840 -0.081 0.000 0.813 96 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502