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 3hxa_1_A DATA FIRST_RESID 5 DATA SEQUENCE AHRLSAEERD QLLPNLRAVG WNELEGRDAI FKQFHFKDFN RAFGFMSRVA DATA SEQUENCE LQAEKLDHHP EWFNVYNKVH ITLSTHECAG LSERDINLAS FIEQVAVSMT 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.619 177.584 0.059 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.021 19.000 0.035 0.000 0.831 6 H N 0.016 119.071 119.070 -0.025 0.000 2.679 6 H HA 0.787 5.342 4.556 -0.001 0.000 0.360 6 H C -0.443 174.874 175.328 -0.019 0.000 1.105 6 H CA -0.448 55.589 56.048 -0.018 0.000 1.196 6 H CB 0.936 30.687 29.762 -0.018 0.000 1.636 6 H HN 0.408 nan 8.280 nan 0.000 0.531 7 R N 3.356 123.898 120.500 0.071 0.000 2.570 7 R HA 0.168 4.508 4.340 -0.001 0.000 0.277 7 R C -0.333 176.010 176.300 0.071 0.000 1.039 7 R CA -0.445 55.668 56.100 0.022 0.000 1.065 7 R CB 0.384 30.713 30.300 0.049 0.000 0.964 7 R HN 0.727 nan 8.270 nan 0.000 0.428 8 L N 4.208 125.422 121.223 -0.014 0.000 2.499 8 L HA 0.018 4.357 4.340 -0.001 0.000 0.273 8 L C 0.985 177.892 176.870 0.061 0.000 1.195 8 L CA -0.012 54.839 54.840 0.019 0.000 0.882 8 L CB 0.773 42.819 42.059 -0.023 0.000 1.133 8 L HN 0.848 nan 8.230 nan 0.000 0.483 9 S N 2.542 118.293 115.700 0.085 0.000 2.640 9 S HA 0.323 4.792 4.470 -0.001 0.000 0.262 9 S C 1.145 175.767 174.600 0.035 0.000 1.232 9 S CA -0.157 58.077 58.200 0.057 0.000 0.988 9 S CB 1.185 64.415 63.200 0.050 0.000 1.034 9 S HN 0.662 nan 8.310 nan 0.000 0.569 10 A N 0.312 123.147 122.820 0.026 0.000 1.898 10 A HA 0.142 4.461 4.320 -0.001 0.000 0.216 10 A C 2.407 180.002 177.584 0.018 0.000 1.181 10 A CA 1.724 53.773 52.037 0.020 0.000 0.620 10 A CB -1.988 17.022 19.000 0.016 0.000 0.819 10 A HN 1.130 nan 8.150 nan 0.000 0.442 11 E N 0.468 120.679 120.200 0.018 0.000 2.047 11 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 11 E C 1.764 178.374 176.600 0.016 0.000 0.987 11 E CA 1.466 57.875 56.400 0.015 0.000 0.799 11 E CB -0.849 28.859 29.700 0.013 0.000 0.752 11 E HN 0.834 nan 8.360 nan 0.000 0.449 12 E N -0.163 120.051 120.200 0.023 0.000 2.085 12 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 12 E C 2.505 179.109 176.600 0.007 0.000 0.994 12 E CA 1.176 57.587 56.400 0.019 0.000 0.801 12 E CB -0.176 29.546 29.700 0.036 0.000 0.743 12 E HN 0.408 nan 8.360 nan 0.000 0.453 13 R N 0.743 121.250 120.500 0.010 0.000 2.096 13 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 13 R C 1.854 178.160 176.300 0.009 0.000 1.127 13 R CA 1.421 57.525 56.100 0.007 0.000 0.968 13 R CB -0.056 30.252 30.300 0.014 0.000 0.861 13 R HN 0.166 nan 8.270 nan 0.000 0.440 14 D N 0.070 120.477 120.400 0.012 0.000 2.183 14 D HA -0.118 4.522 4.640 -0.001 0.000 0.203 14 D C 2.213 178.519 176.300 0.010 0.000 0.969 14 D CA 1.534 55.542 54.000 0.012 0.000 0.842 14 D CB 0.002 40.809 40.800 0.012 0.000 0.957 14 D HN 0.420 nan 8.370 nan 0.000 0.484 15 Q N 0.130 119.934 119.800 0.007 0.000 2.398 15 Q HA 0.194 4.533 4.340 -0.001 0.000 0.204 15 Q C 2.139 178.138 176.000 -0.001 0.000 0.932 15 Q CA 0.266 56.072 55.803 0.004 0.000 0.916 15 Q CB -0.288 28.453 28.738 0.005 0.000 1.024 15 Q HN 0.310 nan 8.270 nan 0.000 0.504 16 L N -1.110 120.109 121.223 -0.007 0.000 2.575 16 L HA 0.259 4.599 4.340 -0.001 0.000 0.228 16 L C 2.046 178.902 176.870 -0.024 0.000 1.075 16 L CA 0.185 55.014 54.840 -0.020 0.000 0.867 16 L CB 0.402 42.441 42.059 -0.034 0.000 1.097 16 L HN 0.254 nan 8.230 nan 0.000 0.485 17 L N 0.561 121.778 121.223 -0.010 0.000 2.446 17 L HA 0.032 4.371 4.340 -0.001 0.000 0.219 17 L C -0.406 176.478 176.870 0.023 0.000 1.116 17 L CA 0.103 54.943 54.840 -0.000 0.000 0.844 17 L CB -1.195 40.873 42.059 0.015 0.000 0.970 17 L HN 0.150 nan 8.230 nan 0.000 0.457 18 P HA -0.212 nan 4.420 nan 0.000 0.212 18 P C 0.906 178.232 177.300 0.043 0.000 1.178 18 P CA 1.581 64.700 63.100 0.032 0.000 0.915 18 P CB -0.081 31.632 31.700 0.023 0.000 0.788 19 N N -0.376 118.345 118.700 0.035 0.000 2.258 19 N HA -0.099 4.641 4.740 -0.001 0.000 0.187 19 N C 1.938 177.498 175.510 0.083 0.000 1.012 19 N CA 0.894 53.973 53.050 0.048 0.000 0.870 19 N CB -0.732 37.776 38.487 0.035 0.000 0.977 19 N HN 0.257 nan 8.380 nan 0.000 0.434 20 L N 0.259 121.528 121.223 0.076 0.000 2.102 20 L HA 0.010 4.350 4.340 -0.001 0.000 0.202 20 L C 2.293 179.318 176.870 0.259 0.000 1.076 20 L CA 0.676 55.604 54.840 0.148 0.000 0.761 20 L CB -0.240 41.792 42.059 -0.045 0.000 0.921 20 L HN 0.063 nan 8.230 nan 0.000 0.444 21 R N 0.444 121.043 120.500 0.165 0.000 2.096 21 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 21 R C 2.337 178.702 176.300 0.108 0.000 1.127 21 R CA 1.236 57.426 56.100 0.150 0.000 0.968 21 R CB -0.503 29.856 30.300 0.099 0.000 0.861 21 R HN 0.314 nan 8.270 nan 0.000 0.440 22 A N 1.155 124.028 122.820 0.090 0.000 2.070 22 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 22 A C 2.041 179.657 177.584 0.053 0.000 1.159 22 A CA 1.467 53.540 52.037 0.059 0.000 0.656 22 A CB -0.209 18.820 19.000 0.049 0.000 0.800 22 A HN 0.257 nan 8.150 nan 0.000 0.453 23 V N -4.847 115.122 119.914 0.092 0.000 3.376 23 V HA 0.611 4.730 4.120 -0.001 0.000 0.313 23 V C 1.114 177.180 176.094 -0.046 0.000 1.393 23 V CA 0.593 62.925 62.300 0.053 0.000 1.125 23 V CB -0.601 31.297 31.823 0.125 0.000 1.037 23 V HN 1.264 nan 8.190 nan 0.000 0.440 24 G N -1.029 107.754 108.800 -0.028 0.000 2.192 24 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.193 24 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.193 24 G C -0.325 174.480 174.900 -0.158 0.000 0.999 24 G CA -0.270 44.738 45.100 -0.153 0.000 0.659 24 G HN 0.527 nan 8.290 nan 0.000 0.503 25 W N 1.740 123.020 121.300 -0.032 0.000 2.272 25 W HA 0.689 5.349 4.660 -0.001 0.000 0.318 25 W C 0.369 176.920 176.519 0.053 0.000 1.255 25 W CA -0.326 57.029 57.345 0.015 0.000 1.200 25 W CB 0.655 30.140 29.460 0.042 0.000 1.170 25 W HN -0.014 nan 8.180 nan 0.000 0.549 26 N N 1.907 120.811 118.700 0.340 0.000 2.242 26 N HA 0.206 4.946 4.740 -0.001 0.000 0.292 26 N C -1.157 174.506 175.510 0.256 0.000 1.125 26 N CA -0.909 52.285 53.050 0.241 0.000 0.783 26 N CB 1.999 40.591 38.487 0.176 0.000 1.558 26 N HN 0.453 nan 8.380 nan 0.000 0.472 27 E N 1.128 121.432 120.200 0.173 0.000 2.354 27 E HA 0.270 4.619 4.350 -0.001 0.000 0.269 27 E C 0.128 176.797 176.600 0.115 0.000 1.036 27 E CA -0.314 56.173 56.400 0.145 0.000 0.876 27 E CB 1.391 31.149 29.700 0.097 0.000 1.009 27 E HN 0.268 nan 8.360 nan 0.000 0.416 28 L N 2.204 123.493 121.223 0.110 0.000 2.476 28 L HA 0.041 4.380 4.340 -0.001 0.000 0.255 28 L C 1.495 178.384 176.870 0.033 0.000 1.218 28 L CA 0.136 55.009 54.840 0.055 0.000 0.819 28 L CB 0.322 42.413 42.059 0.054 0.000 1.119 28 L HN 0.678 nan 8.230 nan 0.000 0.485 29 E N 1.024 121.227 120.200 0.006 0.000 2.166 29 E HA -0.013 4.336 4.350 -0.001 0.000 0.192 29 E C 1.705 178.308 176.600 0.006 0.000 0.967 29 E CA 0.816 57.219 56.400 0.005 0.000 0.840 29 E CB 0.121 29.816 29.700 -0.008 0.000 0.795 29 E HN 0.938 nan 8.360 nan 0.000 0.470 30 G N 1.777 110.577 108.800 0.000 0.000 2.880 30 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.209 30 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.209 30 G C 0.586 175.494 174.900 0.014 0.000 1.157 30 G CA -0.149 44.953 45.100 0.004 0.000 0.779 30 G HN 0.091 nan 8.290 nan 0.000 0.539 31 R N -0.828 119.686 120.500 0.023 0.000 2.734 31 R HA 0.410 4.750 4.340 -0.001 0.000 0.271 31 R C -2.100 174.226 176.300 0.044 0.000 1.021 31 R CA -0.957 55.163 56.100 0.033 0.000 0.893 31 R CB 0.756 31.079 30.300 0.038 0.000 1.244 31 R HN -0.114 nan 8.270 nan 0.000 0.464 32 D N 0.877 121.304 120.400 0.044 0.000 2.453 32 D HA 0.530 5.169 4.640 -0.001 0.000 0.223 32 D C -1.177 175.161 176.300 0.063 0.000 1.183 32 D CA 0.225 54.254 54.000 0.048 0.000 0.933 32 D CB 0.692 41.514 40.800 0.037 0.000 1.038 32 D HN 0.772 nan 8.370 nan 0.000 0.513 33 A N 2.968 125.839 122.820 0.085 0.000 2.597 33 A HA 0.591 4.911 4.320 -0.001 0.000 0.292 33 A C -0.980 176.706 177.584 0.169 0.000 1.057 33 A CA -0.896 51.212 52.037 0.118 0.000 0.674 33 A CB 0.704 19.783 19.000 0.131 0.000 1.278 33 A HN 0.471 nan 8.150 nan 0.000 0.416 34 I N -1.583 119.120 120.570 0.221 0.000 2.562 34 I HA 0.942 5.111 4.170 -0.001 0.000 0.301 34 I C -0.813 175.649 176.117 0.575 0.000 1.003 34 I CA -0.806 60.702 61.300 0.346 0.000 1.127 34 I CB 1.884 40.046 38.000 0.270 0.000 1.304 34 I HN 0.695 nan 8.210 nan 0.000 0.446 35 F N 4.238 124.446 119.950 0.431 0.000 2.588 35 F HA 0.732 5.258 4.527 -0.001 0.000 0.314 35 F C -1.064 174.772 175.800 0.059 0.000 1.069 35 F CA -0.559 57.630 58.000 0.315 0.000 0.931 35 F CB 1.895 40.988 39.000 0.156 0.000 1.260 35 F HN 0.719 nan 8.300 nan 0.000 0.465 36 K N 3.267 122.897 120.400 -1.283 0.000 2.569 36 K HA 0.583 4.903 4.320 -0.001 0.000 0.259 36 K C -1.815 174.058 176.600 -1.212 0.000 0.932 36 K CA -0.389 55.103 56.287 -1.326 0.000 0.833 36 K CB 1.750 33.056 32.500 -1.990 0.000 1.340 36 K HN 0.885 nan 8.250 nan 0.000 0.429 37 Q N 3.225 122.558 119.800 -0.779 0.000 2.257 37 Q HA 0.525 4.865 4.340 -0.001 0.000 0.255 37 Q C -1.339 174.361 176.000 -0.501 0.000 0.920 37 Q CA -0.265 55.370 55.803 -0.280 0.000 0.927 37 Q CB 0.475 29.281 28.738 0.113 0.000 1.229 37 Q HN 0.417 nan 8.270 nan 0.000 0.433 38 F N 0.199 119.994 119.950 -0.258 0.000 2.480 38 F HA 0.705 5.231 4.527 -0.001 0.000 0.329 38 F C 0.842 176.351 175.800 -0.485 0.000 1.091 38 F CA -0.184 57.538 58.000 -0.463 0.000 0.972 38 F CB 2.046 40.725 39.000 -0.536 0.000 1.150 38 F HN 0.856 nan 8.300 nan 0.000 0.467 39 H N 2.556 121.309 119.070 -0.527 0.000 2.658 39 H HA 0.765 5.321 4.556 -0.001 0.000 0.337 39 H C -1.705 173.244 175.328 -0.633 0.000 1.009 39 H CA -1.137 54.677 56.048 -0.389 0.000 1.231 39 H CB 0.980 30.619 29.762 -0.206 0.000 1.508 39 H HN 0.569 nan 8.280 nan 0.000 0.517 40 F N 1.304 121.188 119.950 -0.111 0.000 2.572 40 F HA 0.571 5.097 4.527 -0.001 0.000 0.342 40 F C 1.825 177.571 175.800 -0.091 0.000 1.064 40 F CA -0.127 57.797 58.000 -0.127 0.000 1.008 40 F CB 1.491 40.379 39.000 -0.186 0.000 1.303 40 F HN 0.708 nan 8.300 nan 0.000 0.492 41 K N -0.257 120.219 120.400 0.126 0.000 2.097 41 K HA 0.030 4.349 4.320 -0.001 0.000 0.205 41 K C 0.043 176.672 176.600 0.048 0.000 1.050 41 K CA 2.259 58.589 56.287 0.071 0.000 0.938 41 K CB -1.078 31.459 32.500 0.061 0.000 0.718 41 K HN 0.800 nan 8.250 nan 0.000 0.442 42 D N -4.750 115.628 120.400 -0.036 0.000 2.759 42 D HA 0.255 4.895 4.640 -0.001 0.000 0.321 42 D C 0.303 176.367 176.300 -0.393 0.000 1.267 42 D CA -0.630 53.221 54.000 -0.249 0.000 0.933 42 D CB -0.258 40.523 40.800 -0.032 0.000 1.431 42 D HN -0.078 nan 8.370 nan 0.000 0.504 43 F N 0.630 120.131 119.950 -0.750 0.000 2.259 43 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 43 F C 1.815 177.494 175.800 -0.201 0.000 1.088 43 F CA 1.490 59.211 58.000 -0.465 0.000 1.358 43 F CB -0.159 38.649 39.000 -0.320 0.000 1.040 43 F HN 0.424 nan 8.300 nan 0.000 0.505 44 N N 1.024 119.654 118.700 -0.116 0.000 2.069 44 N HA -0.229 4.510 4.740 -0.001 0.000 0.191 44 N C 1.976 177.337 175.510 -0.248 0.000 1.031 44 N CA 1.706 54.669 53.050 -0.144 0.000 0.852 44 N CB -0.169 38.303 38.487 -0.026 0.000 1.018 44 N HN 0.371 nan 8.380 nan 0.000 0.423 45 R N 0.226 120.577 120.500 -0.250 0.000 2.090 45 R HA 0.072 4.411 4.340 -0.001 0.000 0.228 45 R C 2.398 178.297 176.300 -0.669 0.000 1.110 45 R CA 1.054 56.956 56.100 -0.329 0.000 0.973 45 R CB -0.303 29.889 30.300 -0.181 0.000 0.869 45 R HN 0.221 nan 8.270 nan 0.000 0.440 46 A N 0.802 123.201 122.820 -0.703 0.000 1.877 46 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 46 A C 1.900 179.107 177.584 -0.629 0.000 1.186 46 A CA 1.181 52.714 52.037 -0.840 0.000 0.620 46 A CB -0.550 18.221 19.000 -0.382 0.000 0.822 46 A HN 0.310 nan 8.150 nan 0.000 0.443 47 F N 0.788 120.222 119.950 -0.859 0.000 2.367 47 F HA 0.131 4.657 4.527 -0.001 0.000 0.298 47 F C 2.296 177.814 175.800 -0.470 0.000 1.094 47 F CA 0.813 58.357 58.000 -0.761 0.000 1.409 47 F CB -0.437 37.912 39.000 -1.086 0.000 1.064 47 F HN 0.218 nan 8.300 nan 0.000 0.528 48 G N -0.333 108.240 108.800 -0.379 0.000 2.422 48 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 48 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 48 G C 1.653 176.374 174.900 -0.298 0.000 1.146 48 G CA 0.834 45.765 45.100 -0.281 0.000 0.769 48 G HN 0.432 nan 8.290 nan 0.000 0.547 49 F N 1.293 120.919 119.950 -0.541 0.000 2.075 49 F HA -0.004 4.522 4.527 -0.001 0.000 0.297 49 F C 2.706 178.281 175.800 -0.375 0.000 1.113 49 F CA 1.744 59.459 58.000 -0.476 0.000 1.218 49 F CB -0.210 38.323 39.000 -0.778 0.000 0.984 49 F HN 0.078 nan 8.300 nan 0.000 0.472 50 M N -0.196 119.029 119.600 -0.625 0.000 2.159 50 M HA -0.217 4.262 4.480 -0.001 0.000 0.263 50 M C 2.263 178.234 176.300 -0.547 0.000 1.063 50 M CA 1.814 56.652 55.300 -0.770 0.000 1.110 50 M CB -0.591 31.306 32.600 -1.172 0.000 1.374 50 M HN 0.125 nan 8.290 nan 0.000 0.411 51 S N 0.083 115.391 115.700 -0.654 0.000 2.368 51 S HA -0.091 4.379 4.470 -0.001 0.000 0.225 51 S C 1.871 176.351 174.600 -0.201 0.000 1.030 51 S CA 1.119 59.075 58.200 -0.408 0.000 0.999 51 S CB -0.283 62.712 63.200 -0.342 0.000 0.844 51 S HN 0.444 nan 8.310 nan 0.000 0.459 52 R N 0.373 120.761 120.500 -0.186 0.000 2.090 52 R HA 0.018 4.358 4.340 -0.001 0.000 0.228 52 R C 2.176 178.496 176.300 0.034 0.000 1.110 52 R CA 1.007 57.078 56.100 -0.048 0.000 0.973 52 R CB -0.497 29.783 30.300 -0.033 0.000 0.869 52 R HN 0.257 nan 8.270 nan 0.000 0.440 53 V N 1.012 120.877 119.914 -0.082 0.000 2.427 53 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 53 V C 2.424 178.475 176.094 -0.073 0.000 1.051 53 V CA 1.821 64.100 62.300 -0.035 0.000 1.048 53 V CB -0.546 31.157 31.823 -0.199 0.000 0.666 53 V HN 0.365 nan 8.190 nan 0.000 0.456 54 A N -0.054 122.771 122.820 0.008 0.000 1.902 54 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 54 A C 2.208 179.755 177.584 -0.063 0.000 1.181 54 A CA 1.739 53.785 52.037 0.015 0.000 0.623 54 A CB -0.516 18.526 19.000 0.070 0.000 0.818 54 A HN 0.499 nan 8.150 nan 0.000 0.443 55 L N -1.240 119.941 121.223 -0.071 0.000 2.046 55 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 55 L C 2.856 179.624 176.870 -0.170 0.000 1.077 55 L CA 1.792 56.580 54.840 -0.087 0.000 0.747 55 L CB -0.440 41.584 42.059 -0.059 0.000 0.896 55 L HN 0.459 nan 8.230 nan 0.000 0.432 56 Q N -0.024 119.616 119.800 -0.267 0.000 2.172 56 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 56 Q C 2.152 177.917 176.000 -0.392 0.000 0.964 56 Q CA 1.560 57.076 55.803 -0.479 0.000 0.855 56 Q CB -0.109 28.009 28.738 -1.033 0.000 0.918 56 Q HN 0.435 nan 8.270 nan 0.000 0.444 57 A N 0.340 122.951 122.820 -0.350 0.000 1.902 57 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 57 A C 1.944 179.250 177.584 -0.465 0.000 1.181 57 A CA 1.593 53.347 52.037 -0.471 0.000 0.623 57 A CB -0.468 18.226 19.000 -0.510 0.000 0.818 57 A HN 0.331 nan 8.150 nan 0.000 0.443 58 E N -0.314 119.741 120.200 -0.241 0.000 2.152 58 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 58 E C 1.970 178.500 176.600 -0.117 0.000 0.983 58 E CA 1.144 57.482 56.400 -0.102 0.000 0.818 58 E CB -0.226 29.463 29.700 -0.017 0.000 0.758 58 E HN 0.744 nan 8.360 nan 0.000 0.467 59 K N 0.702 121.007 120.400 -0.158 0.000 2.057 59 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 59 K C 1.941 178.452 176.600 -0.148 0.000 1.049 59 K CA 0.892 57.091 56.287 -0.146 0.000 0.931 59 K CB 0.047 32.436 32.500 -0.184 0.000 0.714 59 K HN 0.073 nan 8.250 nan 0.000 0.440 60 L N 0.066 121.173 121.223 -0.193 0.000 2.554 60 L HA 0.064 4.404 4.340 -0.001 0.000 0.225 60 L C 0.064 176.861 176.870 -0.122 0.000 1.104 60 L CA 0.061 54.802 54.840 -0.165 0.000 0.866 60 L CB -0.054 41.886 42.059 -0.197 0.000 1.047 60 L HN 0.284 nan 8.230 nan 0.000 0.468 61 D N 0.698 121.010 120.400 -0.147 0.000 2.705 61 D HA -0.285 4.354 4.640 -0.001 0.000 0.240 61 D C -0.260 176.018 176.300 -0.036 0.000 1.137 61 D CA 0.765 54.729 54.000 -0.059 0.000 0.677 61 D CB -1.069 39.744 40.800 0.022 0.000 1.049 61 D HN 0.488 nan 8.370 nan 0.000 0.427 62 H N 0.063 118.883 119.070 -0.416 0.000 3.096 62 H HA 0.485 5.041 4.556 -0.001 0.000 0.335 62 H C -1.090 173.929 175.328 -0.515 0.000 0.990 62 H CA -0.611 55.264 56.048 -0.288 0.000 1.393 62 H CB 0.667 30.298 29.762 -0.218 0.000 1.742 62 H HN 0.186 nan 8.280 nan 0.000 0.501 63 H N 4.530 123.340 119.070 -0.433 0.000 2.529 63 H HA 0.421 4.977 4.556 -0.001 0.000 0.348 63 H C -2.155 172.870 175.328 -0.504 0.000 1.152 63 H CA -1.791 54.009 56.048 -0.413 0.000 1.202 63 H CB 1.205 30.800 29.762 -0.278 0.000 1.562 63 H HN 0.493 nan 8.280 nan 0.000 0.515 64 P HA 0.205 nan 4.420 nan 0.000 0.281 64 P C -0.842 176.214 177.300 -0.407 0.000 1.264 64 P CA -0.735 62.058 63.100 -0.512 0.000 0.824 64 P CB 1.564 32.763 31.700 -0.836 0.000 1.092 65 E N 1.119 121.246 120.200 -0.122 0.000 2.092 65 E HA 0.339 4.688 4.350 -0.001 0.000 0.271 65 E C -0.974 175.798 176.600 0.287 0.000 0.919 65 E CA -0.416 56.037 56.400 0.088 0.000 0.760 65 E CB 0.602 30.394 29.700 0.153 0.000 1.106 65 E HN 0.386 nan 8.360 nan 0.000 0.408 66 W N 3.463 124.893 121.300 0.216 0.000 3.127 66 W HA 0.560 5.220 4.660 -0.001 0.000 0.330 66 W C -1.925 174.786 176.519 0.320 0.000 1.187 66 W CA -2.002 55.504 57.345 0.267 0.000 1.198 66 W CB -0.219 29.357 29.460 0.194 0.000 1.408 66 W HN 0.298 nan 8.180 nan 0.000 0.529 67 F N 4.033 124.237 119.950 0.424 0.000 2.482 67 F HA 0.534 5.060 4.527 -0.001 0.000 0.331 67 F C -0.541 175.338 175.800 0.131 0.000 1.115 67 F CA -0.696 57.471 58.000 0.279 0.000 0.955 67 F CB 1.292 40.521 39.000 0.382 0.000 1.136 67 F HN 0.531 nan 8.300 nan 0.000 0.452 68 N N 5.044 123.403 118.700 -0.568 0.000 2.249 68 N HA 0.559 5.299 4.740 -0.001 0.000 0.296 68 N C -2.336 172.881 175.510 -0.488 0.000 1.051 68 N CA -0.404 52.420 53.050 -0.376 0.000 0.815 68 N CB 2.433 40.793 38.487 -0.211 0.000 1.487 68 N HN 0.610 nan 8.380 nan 0.000 0.475 69 V N 6.340 126.150 119.914 -0.174 0.000 2.498 69 V HA 0.320 4.439 4.120 -0.001 0.000 0.283 69 V C -0.172 176.026 176.094 0.172 0.000 1.015 69 V CA -0.116 62.172 62.300 -0.020 0.000 0.867 69 V CB -0.235 31.657 31.823 0.115 0.000 1.025 69 V HN 0.956 nan 8.190 nan 0.000 0.441 70 Y N 5.417 125.742 120.300 0.041 0.000 2.819 70 Y HA -0.413 4.136 4.550 -0.000 0.000 0.471 70 Y C 1.543 177.609 175.900 0.276 0.000 1.144 70 Y CA 2.774 60.954 58.100 0.132 0.000 2.720 70 Y CB -0.831 37.657 38.460 0.047 0.000 1.169 70 Y HN 0.792 nan 8.280 nan 0.000 0.619 71 N N 2.020 120.645 118.700 -0.125 0.000 2.336 71 N HA 0.179 4.918 4.740 -0.001 0.000 0.189 71 N C -0.037 175.540 175.510 0.112 0.000 1.113 71 N CA 1.000 53.978 53.050 -0.120 0.000 0.858 71 N CB -0.063 38.356 38.487 -0.114 0.000 0.970 71 N HN 0.786 nan 8.380 nan 0.000 0.471 72 K N 0.560 121.021 120.400 0.102 0.000 2.182 72 K HA 0.679 4.999 4.320 -0.001 0.000 0.262 72 K C -0.918 175.670 176.600 -0.020 0.000 0.957 72 K CA -0.721 55.590 56.287 0.040 0.000 0.842 72 K CB 1.894 34.396 32.500 0.003 0.000 1.099 72 K HN 0.061 nan 8.250 nan 0.000 0.438 73 V N 3.760 123.685 119.914 0.018 0.000 2.524 73 V HA 0.326 4.445 4.120 -0.001 0.000 0.297 73 V C -1.014 175.183 176.094 0.173 0.000 1.035 73 V CA -0.955 61.403 62.300 0.098 0.000 0.867 73 V CB 0.908 32.907 31.823 0.293 0.000 1.004 73 V HN 0.980 nan 8.190 nan 0.000 0.426 74 H N 4.893 124.196 119.070 0.389 0.000 2.552 74 H HA 0.668 5.224 4.556 -0.001 0.000 0.311 74 H C -0.492 175.028 175.328 0.319 0.000 1.071 74 H CA -0.433 55.786 56.048 0.285 0.000 1.307 74 H CB 1.428 31.473 29.762 0.471 0.000 1.416 74 H HN 0.512 nan 8.280 nan 0.000 0.464 75 I N 2.962 123.643 120.570 0.186 0.000 2.433 75 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 75 I C -0.296 175.974 176.117 0.255 0.000 1.001 75 I CA -0.525 60.965 61.300 0.317 0.000 1.119 75 I CB 2.083 40.359 38.000 0.461 0.000 1.289 75 I HN 0.551 nan 8.210 nan 0.000 0.438 76 T N 6.957 121.747 114.554 0.393 0.000 2.824 76 T HA 0.642 4.991 4.350 -0.001 0.000 0.282 76 T C -0.449 174.421 174.700 0.284 0.000 0.993 76 T CA -0.502 61.856 62.100 0.430 0.000 0.967 76 T CB 1.464 70.584 68.868 0.421 0.000 0.960 76 T HN 0.280 nan 8.240 nan 0.000 0.441 77 L N 2.347 123.735 121.223 0.274 0.000 2.385 77 L HA 0.847 5.186 4.340 -0.001 0.000 0.273 77 L C -0.093 176.843 176.870 0.110 0.000 0.990 77 L CA -0.656 54.262 54.840 0.130 0.000 0.821 77 L CB 2.040 44.143 42.059 0.073 0.000 1.279 77 L HN 0.649 nan 8.230 nan 0.000 0.412 78 S N 0.635 116.381 115.700 0.076 0.000 2.567 78 S HA 0.536 5.006 4.470 -0.001 0.000 0.270 78 S C -1.165 173.503 174.600 0.113 0.000 1.152 78 S CA -0.436 57.817 58.200 0.088 0.000 0.835 78 S CB 2.156 65.400 63.200 0.074 0.000 1.115 78 S HN 0.520 nan 8.310 nan 0.000 0.459 79 T N 2.791 117.425 114.554 0.133 0.000 2.743 79 T HA 0.482 4.831 4.350 -0.001 0.000 0.292 79 T C 1.405 176.157 174.700 0.086 0.000 0.972 79 T CA 0.343 62.550 62.100 0.177 0.000 0.967 79 T CB 0.774 69.707 68.868 0.109 0.000 0.926 79 T HN 0.848 nan 8.240 nan 0.000 0.459 80 H N 1.818 120.932 119.070 0.073 0.000 2.389 80 H HA 0.022 4.577 4.556 -0.001 0.000 0.299 80 H C 1.980 177.332 175.328 0.040 0.000 1.081 80 H CA 2.001 58.075 56.048 0.044 0.000 1.345 80 H CB -0.407 29.374 29.762 0.031 0.000 1.393 80 H HN 0.796 nan 8.280 nan 0.000 0.520 81 E N 0.073 120.301 120.200 0.046 0.000 2.118 81 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 81 E C 1.898 178.515 176.600 0.028 0.000 0.992 81 E CA 1.745 58.165 56.400 0.033 0.000 0.804 81 E CB -0.301 29.417 29.700 0.031 0.000 0.741 81 E HN 0.886 nan 8.360 nan 0.000 0.458 82 C N -1.919 117.397 119.300 0.027 0.000 3.243 82 C HA 0.791 5.250 4.460 -0.001 0.000 0.286 82 C C 0.956 175.962 174.990 0.027 0.000 1.373 82 C CA -0.252 58.782 59.018 0.026 0.000 1.749 82 C CB -0.344 27.407 27.740 0.018 0.000 2.313 82 C HN 0.359 nan 8.230 nan 0.000 0.644 83 A N -0.192 122.646 122.820 0.030 0.000 2.687 83 A HA 0.331 4.651 4.320 -0.001 0.000 0.299 83 A C 0.909 178.511 177.584 0.031 0.000 1.497 83 A CA 1.535 53.590 52.037 0.030 0.000 0.751 83 A CB -1.642 17.374 19.000 0.027 0.000 1.048 83 A HN 2.586 nan 8.150 nan 0.000 0.464 84 G N -2.066 106.753 108.800 0.032 0.000 2.323 84 G HA2 0.520 4.479 3.960 -0.001 0.000 0.291 84 G HA3 0.520 4.479 3.960 -0.001 0.000 0.291 84 G C -0.720 174.194 174.900 0.023 0.000 1.278 84 G CA -0.535 44.583 45.100 0.030 0.000 0.860 84 G HN 0.956 nan 8.290 nan 0.000 0.504 85 L N 1.584 122.815 121.223 0.013 0.000 2.410 85 L HA 0.520 4.859 4.340 -0.001 0.000 0.273 85 L C 0.980 177.814 176.870 -0.060 0.000 1.152 85 L CA 0.074 54.908 54.840 -0.010 0.000 0.855 85 L CB 1.098 43.153 42.059 -0.006 0.000 1.129 85 L HN 0.821 nan 8.230 nan 0.000 0.463 86 S N 0.804 116.441 115.700 -0.104 0.000 2.697 86 S HA 0.322 4.791 4.470 -0.001 0.000 0.289 86 S C 0.457 174.927 174.600 -0.217 0.000 1.149 86 S CA -0.920 57.159 58.200 -0.202 0.000 0.850 86 S CB 1.533 64.597 63.200 -0.226 0.000 1.151 86 S HN 0.635 nan 8.310 nan 0.000 0.491 87 E N 0.334 120.378 120.200 -0.260 0.000 2.265 87 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 87 E C 1.884 178.338 176.600 -0.242 0.000 0.996 87 E CA 0.742 57.016 56.400 -0.211 0.000 0.832 87 E CB -0.164 29.427 29.700 -0.181 0.000 0.756 87 E HN 0.490 nan 8.360 nan 0.000 0.491 88 R N 0.739 121.034 120.500 -0.343 0.000 2.120 88 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 88 R C 1.690 177.713 176.300 -0.462 0.000 1.123 88 R CA 1.242 57.023 56.100 -0.532 0.000 0.975 88 R CB -0.047 29.671 30.300 -0.969 0.000 0.866 88 R HN 0.182 nan 8.270 nan 0.000 0.446 89 D N 0.483 120.715 120.400 -0.280 0.000 2.162 89 D HA -0.079 4.560 4.640 -0.001 0.000 0.203 89 D C 1.954 178.146 176.300 -0.179 0.000 0.967 89 D CA 0.805 54.748 54.000 -0.095 0.000 0.840 89 D CB 0.071 40.853 40.800 -0.030 0.000 0.972 89 D HN 0.080 nan 8.370 nan 0.000 0.482 90 I N 1.949 122.409 120.570 -0.184 0.000 2.179 90 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 90 I C 1.946 177.971 176.117 -0.153 0.000 1.088 90 I CA 1.001 62.191 61.300 -0.182 0.000 1.357 90 I CB -1.099 36.820 38.000 -0.136 0.000 1.051 90 I HN -0.025 nan 8.210 nan 0.000 0.409 91 N N 0.907 119.527 118.700 -0.134 0.000 2.120 91 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 91 N C 1.890 177.373 175.510 -0.044 0.000 1.024 91 N CA 1.008 54.005 53.050 -0.089 0.000 0.852 91 N CB -0.537 37.881 38.487 -0.115 0.000 1.003 91 N HN 0.228 nan 8.380 nan 0.000 0.424 92 L N 1.063 122.245 121.223 -0.069 0.000 2.056 92 L HA 0.080 4.420 4.340 -0.001 0.000 0.207 92 L C 2.069 178.957 176.870 0.029 0.000 1.078 92 L CA 1.319 56.156 54.840 -0.004 0.000 0.749 92 L CB -0.912 41.153 42.059 0.010 0.000 0.901 92 L HN 0.112 nan 8.230 nan 0.000 0.433 93 A N -1.432 121.306 122.820 -0.137 0.000 1.902 93 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 93 A C 2.377 179.950 177.584 -0.020 0.000 1.181 93 A CA 1.951 53.823 52.037 -0.274 0.000 0.623 93 A CB -0.899 17.526 19.000 -0.959 0.000 0.818 93 A HN 0.518 nan 8.150 nan 0.000 0.443 94 S N -1.237 114.445 115.700 -0.029 0.000 2.368 94 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 94 S C 1.655 176.326 174.600 0.118 0.000 1.030 94 S CA 1.417 59.646 58.200 0.049 0.000 0.999 94 S CB -0.488 62.724 63.200 0.020 0.000 0.844 94 S HN 0.645 nan 8.310 nan 0.000 0.459 95 F N 2.049 122.003 119.950 0.006 0.000 2.146 95 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 95 F C 1.842 177.681 175.800 0.064 0.000 1.096 95 F CA 1.016 59.023 58.000 0.013 0.000 1.275 95 F CB -0.267 38.711 39.000 -0.036 0.000 1.008 95 F HN 0.090 nan 8.300 nan 0.000 0.480 96 I N 0.301 120.990 120.570 0.198 0.000 2.208 96 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 96 I C 2.290 178.570 176.117 0.272 0.000 1.097 96 I CA 1.229 62.653 61.300 0.205 0.000 1.363 96 I CB -0.460 37.766 38.000 0.375 0.000 1.051 96 I HN 0.148 nan 8.210 nan 0.000 0.413 97 E N 0.563 120.953 120.200 0.316 0.000 2.077 97 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 97 E C 2.157 178.840 176.600 0.138 0.000 0.989 97 E CA 1.213 57.805 56.400 0.320 0.000 0.800 97 E CB -0.288 29.593 29.700 0.303 0.000 0.746 97 E HN 0.606 nan 8.360 nan 0.000 0.452 98 Q N 0.182 119.976 119.800 -0.010 0.000 2.084 98 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 98 Q C 2.369 178.294 176.000 -0.126 0.000 0.978 98 Q CA 1.389 57.130 55.803 -0.103 0.000 0.844 98 Q CB -0.058 28.549 28.738 -0.218 0.000 0.898 98 Q HN 0.111 nan 8.270 nan 0.000 0.426 99 V N 0.979 120.765 119.914 -0.214 0.000 2.358 99 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 99 V C 2.289 178.484 176.094 0.168 0.000 1.047 99 V CA 1.705 63.948 62.300 -0.095 0.000 1.035 99 V CB -1.014 30.713 31.823 -0.161 0.000 0.658 99 V HN 0.390 nan 8.190 nan 0.000 0.452 100 A N -0.174 122.824 122.820 0.297 0.000 1.978 100 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 100 A C 2.383 180.071 177.584 0.174 0.000 1.170 100 A CA 2.078 54.278 52.037 0.271 0.000 0.636 100 A CB -0.644 18.510 19.000 0.255 0.000 0.810 100 A HN 0.361 nan 8.150 nan 0.000 0.448 101 V N 0.752 120.732 119.914 0.111 0.000 2.358 101 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 101 V C 2.879 179.004 176.094 0.053 0.000 1.047 101 V CA 2.254 64.592 62.300 0.064 0.000 1.035 101 V CB -0.761 31.084 31.823 0.037 0.000 0.658 101 V HN 0.817 nan 8.190 nan 0.000 0.452 102 S N -0.905 114.821 115.700 0.044 0.000 2.515 102 S HA -0.004 4.466 4.470 -0.001 0.000 0.231 102 S C 1.274 175.897 174.600 0.039 0.000 0.987 102 S CA 0.699 58.915 58.200 0.026 0.000 0.936 102 S CB -0.249 62.951 63.200 0.000 0.000 0.766 102 S HN 0.387 nan 8.310 nan 0.000 0.528 103 M N 2.906 122.556 119.600 0.084 0.000 3.179 103 M HA 0.380 4.860 4.480 -0.001 0.000 0.267 103 M C 0.931 177.315 176.300 0.140 0.000 1.212 103 M CA 0.536 55.888 55.300 0.087 0.000 1.105 103 M CB -1.162 31.480 32.600 0.069 0.000 1.211 103 M HN 0.637 nan 8.290 nan 0.000 0.541 104 T N 0.000 114.601 114.554 0.078 0.000 3.816 104 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.136 62.100 0.060 0.000 1.349 104 T CB 0.000 68.908 68.868 0.067 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658