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 3knk_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 51.952 52.037 -0.141 0.000 0.836 2 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 3 H N -0.136 118.934 119.070 0.000 0.000 2.768 3 H HA 0.483 5.039 4.556 0.000 0.000 0.371 3 H C -0.201 175.127 175.328 0.000 0.000 1.151 3 H CA -0.898 55.150 56.048 0.000 0.000 1.165 3 H CB 1.816 31.578 29.762 0.000 0.000 1.722 3 H HN 0.193 nan 8.280 nan 0.000 0.543 4 K N 1.165 121.638 120.400 0.122 0.000 2.488 4 K HA 0.372 4.692 4.320 -0.000 0.000 0.255 4 K C -0.437 176.192 176.600 0.048 0.000 1.036 4 K CA -0.770 55.554 56.287 0.062 0.000 0.990 4 K CB 0.719 33.240 32.500 0.036 0.000 1.304 4 K HN 0.364 nan 8.250 nan 0.000 0.505 5 K N 0.317 120.734 120.400 0.028 0.000 2.581 5 K HA 0.211 4.531 4.320 -0.000 0.000 0.249 5 K C -0.787 175.820 176.600 0.011 0.000 0.966 5 K CA -0.438 55.861 56.287 0.020 0.000 0.811 5 K CB 1.774 34.287 32.500 0.022 0.000 1.223 5 K HN 0.901 nan 8.250 nan 0.000 0.438 6 G N 2.922 111.725 108.800 0.006 0.000 2.241 6 G HA2 0.034 3.994 3.960 -0.000 0.000 0.235 6 G HA3 0.034 3.994 3.960 -0.000 0.000 0.235 6 G C -0.296 174.607 174.900 0.004 0.000 1.127 6 G CA 0.220 45.322 45.100 0.003 0.000 0.867 6 G HN 0.465 nan 8.290 nan 0.000 0.473 7 L N 2.054 123.279 121.223 0.003 0.000 2.470 7 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 7 L C 0.930 177.801 176.870 0.002 0.000 0.964 7 L CA -0.817 54.025 54.840 0.003 0.000 0.839 7 L CB 2.133 44.195 42.059 0.005 0.000 1.276 7 L HN 0.798 nan 8.230 nan 0.000 0.403 8 G N 1.030 109.831 108.800 0.002 0.000 2.574 8 G HA2 0.605 4.565 3.960 -0.000 0.000 0.248 8 G HA3 0.605 4.565 3.960 -0.000 0.000 0.248 8 G C 0.037 174.938 174.900 0.002 0.000 1.422 8 G CA 0.383 45.484 45.100 0.002 0.000 1.051 8 G HN 0.621 nan 8.290 nan 0.000 0.560 9 S N -2.664 113.036 115.700 0.001 0.000 2.993 9 S HA 0.835 5.305 4.470 -0.000 0.000 0.281 9 S C -0.604 173.997 174.600 0.002 0.000 1.033 9 S CA -0.326 57.875 58.200 0.001 0.000 0.950 9 S CB 1.698 64.899 63.200 0.001 0.000 1.349 9 S HN 0.758 nan 8.310 nan 0.000 0.652 10 T N 0.914 115.469 114.554 0.001 0.000 3.193 10 T HA 0.458 4.808 4.350 -0.000 0.000 0.332 10 T C 0.033 174.734 174.700 0.001 0.000 1.208 10 T CA -0.841 61.260 62.100 0.001 0.000 1.080 10 T CB 1.706 70.575 68.868 0.002 0.000 1.180 10 T HN 0.737 nan 8.240 nan 0.000 0.469 11 R N 1.177 121.678 120.500 0.001 0.000 2.362 11 R HA 0.262 4.602 4.340 -0.000 0.000 0.227 11 R C 0.192 176.493 176.300 0.002 0.000 0.905 11 R CA -0.210 55.891 56.100 0.001 0.000 1.067 11 R CB -0.094 30.206 30.300 0.001 0.000 1.078 11 R HN 0.420 nan 8.270 nan 0.000 0.516 12 N N 1.312 120.013 118.700 0.002 0.000 2.607 12 N HA 0.265 5.005 4.740 -0.000 0.000 0.284 12 N C 0.124 175.635 175.510 0.002 0.000 1.365 12 N CA 0.087 53.139 53.050 0.002 0.000 0.862 12 N CB -0.210 38.278 38.487 0.002 0.000 1.107 12 N HN 0.083 nan 8.380 nan 0.000 0.463 13 G N 0.248 109.049 108.800 0.002 0.000 2.352 13 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.283 13 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.283 13 G C -0.298 174.603 174.900 0.002 0.000 0.946 13 G CA 0.603 45.704 45.100 0.002 0.000 1.317 13 G HN 0.479 nan 8.290 nan 0.000 0.478 14 R N -0.374 120.127 120.500 0.002 0.000 2.795 14 R HA 0.700 5.040 4.340 -0.000 0.000 0.268 14 R C -1.562 174.739 176.300 0.002 0.000 1.041 14 R CA -0.697 55.404 56.100 0.002 0.000 0.927 14 R CB 1.846 32.147 30.300 0.002 0.000 1.235 14 R HN 0.343 nan 8.270 nan 0.000 0.463 15 D N -1.003 119.398 120.400 0.002 0.000 2.798 15 D HA 0.202 4.842 4.640 -0.000 0.000 0.265 15 D C -1.699 174.602 176.300 0.001 0.000 1.223 15 D CA -0.210 53.791 54.000 0.002 0.000 0.743 15 D CB 1.827 42.628 40.800 0.002 0.000 1.276 15 D HN 0.367 nan 8.370 nan 0.000 0.421 16 S N 0.677 116.378 115.700 0.002 0.000 2.541 16 S HA 0.389 4.859 4.470 -0.000 0.000 0.283 16 S C -0.407 174.194 174.600 0.001 0.000 1.196 16 S CA -0.942 57.259 58.200 0.001 0.000 1.062 16 S CB 1.249 64.451 63.200 0.002 0.000 1.009 16 S HN 0.413 nan 8.310 nan 0.000 0.502 17 Q N 1.420 121.219 119.800 -0.000 0.000 2.348 17 Q HA 0.201 4.541 4.340 -0.000 0.000 0.331 17 Q C 0.172 176.172 176.000 -0.000 0.000 1.099 17 Q CA -0.159 55.643 55.803 -0.001 0.000 1.021 17 Q CB 0.034 28.771 28.738 -0.003 0.000 1.166 17 Q HN 0.676 nan 8.270 nan 0.000 0.393 18 A N 3.081 125.901 122.820 0.000 0.000 2.507 18 A HA 0.036 4.356 4.320 -0.000 0.000 0.235 18 A C 0.360 177.945 177.584 0.001 0.000 1.070 18 A CA -0.134 51.904 52.037 0.002 0.000 0.768 18 A CB 0.302 19.303 19.000 0.002 0.000 1.011 18 A HN 0.770 nan 8.150 nan 0.000 0.502 19 K N 0.477 120.878 120.400 0.003 0.000 2.387 19 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 19 K C -0.170 176.432 176.600 0.002 0.000 1.030 19 K CA -0.214 56.074 56.287 0.002 0.000 1.099 19 K CB 0.325 32.828 32.500 0.004 0.000 0.863 19 K HN 0.716 nan 8.250 nan 0.000 0.529 20 R N 0.966 121.468 120.500 0.003 0.000 3.092 20 R HA -0.166 4.174 4.340 -0.000 0.000 0.245 20 R C -0.672 175.632 176.300 0.006 0.000 0.881 20 R CA 0.324 56.427 56.100 0.005 0.000 0.614 20 R CB -2.080 28.221 30.300 0.002 0.000 1.128 20 R HN 0.162 nan 8.270 nan 0.000 0.483 21 L N 0.329 121.556 121.223 0.007 0.000 2.307 21 L HA 0.798 5.138 4.340 -0.000 0.000 0.284 21 L C 1.036 177.907 176.870 0.001 0.000 1.023 21 L CA 0.089 54.932 54.840 0.005 0.000 0.810 21 L CB 1.956 44.019 42.059 0.008 0.000 1.231 21 L HN 0.604 nan 8.230 nan 0.000 0.423 22 G N 1.663 110.458 108.800 -0.009 0.000 2.352 22 G HA2 0.171 4.131 3.960 -0.000 0.000 0.302 22 G HA3 0.171 4.131 3.960 -0.000 0.000 0.302 22 G C -1.485 173.416 174.900 0.001 0.000 1.370 22 G CA -0.960 44.129 45.100 -0.018 0.000 0.918 22 G HN 0.275 nan 8.290 nan 0.000 0.610 23 V N 1.415 121.349 119.914 0.034 0.000 2.585 23 V HA 0.253 4.373 4.120 -0.000 0.000 0.296 23 V C 0.968 177.201 176.094 0.233 0.000 1.035 23 V CA 0.245 62.643 62.300 0.164 0.000 1.084 23 V CB 1.430 33.468 31.823 0.359 0.000 0.953 23 V HN 0.701 nan 8.190 nan 0.000 0.483 24 K N 3.191 123.616 120.400 0.041 0.000 2.360 24 K HA 0.283 4.603 4.320 -0.000 0.000 0.196 24 K C 0.328 176.726 176.600 -0.337 0.000 1.049 24 K CA 0.106 56.320 56.287 -0.122 0.000 1.049 24 K CB 0.522 32.987 32.500 -0.058 0.000 0.881 24 K HN 0.411 nan 8.250 nan 0.000 0.542 25 R N 0.191 120.506 120.500 -0.308 0.000 2.515 25 R HA 0.332 4.672 4.340 -0.000 0.000 0.291 25 R C -0.823 175.422 176.300 -0.091 0.000 1.046 25 R CA -0.536 55.377 56.100 -0.312 0.000 0.914 25 R CB 0.818 31.043 30.300 -0.125 0.000 1.191 25 R HN -0.025 nan 8.270 nan 0.000 0.435 26 Y N 0.165 120.603 120.300 0.230 0.000 2.565 26 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 26 Y C 1.001 177.163 175.900 0.437 0.000 1.221 26 Y CA -1.145 57.221 58.100 0.444 0.000 1.316 26 Y CB 0.923 39.513 38.460 0.216 0.000 1.404 26 Y HN 0.442 nan 8.280 nan 0.000 0.527 27 E N 0.499 121.192 120.200 0.822 0.000 2.498 27 E HA 0.208 4.558 4.350 -0.000 0.000 0.252 27 E C 0.629 177.388 176.600 0.265 0.000 1.025 27 E CA 1.301 58.001 56.400 0.500 0.000 0.938 27 E CB -0.397 29.598 29.700 0.492 0.000 0.947 27 E HN 0.831 nan 8.360 nan 0.000 0.478 28 G N 3.659 112.565 108.800 0.178 0.000 2.201 28 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.212 28 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.212 28 G C -0.096 174.855 174.900 0.086 0.000 0.994 28 G CA -0.175 44.995 45.100 0.117 0.000 0.644 28 G HN 0.562 nan 8.290 nan 0.000 0.508 29 Q N 1.084 120.936 119.800 0.086 0.000 2.307 29 Q HA 0.412 4.752 4.340 -0.000 0.000 0.259 29 Q C 1.061 177.075 176.000 0.023 0.000 0.998 29 Q CA 0.122 55.951 55.803 0.044 0.000 0.923 29 Q CB 1.815 30.564 28.738 0.018 0.000 1.196 29 Q HN 0.690 nan 8.270 nan 0.000 0.416 30 V N 1.412 121.338 119.914 0.020 0.000 1.907 30 V HA 0.022 4.142 4.120 -0.000 0.000 0.245 30 V C 0.803 176.900 176.094 0.005 0.000 1.731 30 V CA -0.443 61.866 62.300 0.014 0.000 1.661 30 V CB -1.872 29.959 31.823 0.014 0.000 1.567 30 V HN 0.487 nan 8.190 nan 0.000 0.502 31 V N 1.342 121.256 119.914 -0.000 0.000 3.237 31 V HA 0.441 4.561 4.120 -0.000 0.000 0.305 31 V C 0.595 176.691 176.094 0.004 0.000 1.096 31 V CA -0.633 61.665 62.300 -0.005 0.000 1.130 31 V CB 0.346 32.161 31.823 -0.012 0.000 1.048 31 V HN 0.713 nan 8.190 nan 0.000 0.484 32 R N 1.419 121.922 120.500 0.006 0.000 2.828 32 R HA 0.723 5.063 4.340 -0.000 0.000 0.264 32 R C 0.023 176.337 176.300 0.024 0.000 1.022 32 R CA -0.442 55.666 56.100 0.012 0.000 1.021 32 R CB 1.516 31.820 30.300 0.007 0.000 1.163 32 R HN 1.048 nan 8.270 nan 0.000 0.494 33 A N 1.210 124.046 122.820 0.027 0.000 2.517 33 A HA 0.326 4.646 4.320 -0.000 0.000 0.284 33 A C 1.048 178.663 177.584 0.051 0.000 1.195 33 A CA 1.250 53.313 52.037 0.043 0.000 0.873 33 A CB -1.309 17.712 19.000 0.034 0.000 1.055 33 A HN 0.951 nan 8.150 nan 0.000 0.538 34 G N 2.424 111.275 108.800 0.085 0.000 3.330 34 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 34 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 34 G C 0.160 175.105 174.900 0.075 0.000 1.284 34 G CA -0.213 44.934 45.100 0.078 0.000 0.921 34 G HN 0.809 nan 8.290 nan 0.000 0.466 35 N N 2.098 120.822 118.700 0.041 0.000 1.807 35 N HA 0.119 4.859 4.740 -0.000 0.000 0.325 35 N C 0.604 176.152 175.510 0.064 0.000 1.287 35 N CA 1.390 54.456 53.050 0.025 0.000 0.790 35 N CB -0.035 38.459 38.487 0.012 0.000 1.020 35 N HN 0.991 nan 8.380 nan 0.000 0.505 36 I N -0.331 120.265 120.570 0.043 0.000 2.395 36 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 36 I C 0.539 176.686 176.117 0.049 0.000 1.023 36 I CA -0.626 60.730 61.300 0.095 0.000 1.350 36 I CB 0.758 38.789 38.000 0.052 0.000 1.409 36 I HN 0.416 nan 8.210 nan 0.000 0.507 37 L N 5.937 127.198 121.223 0.063 0.000 2.298 37 L HA 0.349 4.689 4.340 -0.000 0.000 0.209 37 L C 0.251 177.134 176.870 0.020 0.000 1.084 37 L CA 0.271 55.114 54.840 0.006 0.000 0.816 37 L CB -0.124 41.910 42.059 -0.041 0.000 0.967 37 L HN 0.506 nan 8.230 nan 0.000 0.460 38 V N -0.153 119.782 119.914 0.036 0.000 3.012 38 V HA 0.476 4.596 4.120 -0.000 0.000 0.307 38 V C -0.804 175.302 176.094 0.019 0.000 1.166 38 V CA -0.755 61.548 62.300 0.004 0.000 0.974 38 V CB 2.810 34.596 31.823 -0.062 0.000 1.040 38 V HN 0.073 nan 8.190 nan 0.000 0.428 39 R N 3.568 124.063 120.500 -0.009 0.000 2.435 39 R HA 0.568 4.908 4.340 -0.000 0.000 0.308 39 R C -0.974 175.327 176.300 0.002 0.000 0.975 39 R CA -0.352 55.757 56.100 0.014 0.000 0.867 39 R CB 2.011 32.317 30.300 0.010 0.000 1.171 39 R HN 0.986 nan 8.270 nan 0.000 0.470 40 Q N 1.082 120.911 119.800 0.049 0.000 2.416 40 Q HA 0.463 4.803 4.340 -0.000 0.000 0.281 40 Q C -0.012 176.072 176.000 0.140 0.000 1.067 40 Q CA -1.093 54.747 55.803 0.063 0.000 0.809 40 Q CB 1.621 30.384 28.738 0.042 0.000 1.418 40 Q HN 0.107 nan 8.270 nan 0.000 0.411 41 R N 1.146 121.718 120.500 0.120 0.000 2.070 41 R HA 0.089 4.429 4.340 -0.000 0.000 0.232 41 R C 1.151 177.618 176.300 0.279 0.000 1.138 41 R CA 1.849 58.041 56.100 0.152 0.000 0.936 41 R CB -1.021 29.336 30.300 0.096 0.000 0.839 41 R HN 0.692 nan 8.270 nan 0.000 0.429 42 G N -1.320 107.586 108.800 0.177 0.000 2.890 42 G HA2 0.300 4.260 3.960 -0.000 0.000 0.189 42 G HA3 0.300 4.260 3.960 -0.000 0.000 0.189 42 G C -0.878 173.935 174.900 -0.145 0.000 1.342 42 G CA -0.113 45.025 45.100 0.063 0.000 1.026 42 G HN 0.161 nan 8.290 nan 0.000 0.579 43 T N -0.287 114.056 114.554 -0.351 0.000 3.355 43 T HA 0.346 4.696 4.350 -0.000 0.000 0.376 43 T C 1.178 175.809 174.700 -0.116 0.000 1.683 43 T CA -0.349 61.560 62.100 -0.319 0.000 1.269 43 T CB -0.251 68.312 68.868 -0.509 0.000 1.158 43 T HN 0.389 nan 8.240 nan 0.000 0.703 44 R N 1.801 122.332 120.500 0.053 0.000 2.200 44 R HA 0.261 4.601 4.340 -0.000 0.000 0.208 44 R C -0.427 176.015 176.300 0.238 0.000 1.033 44 R CA 0.610 56.809 56.100 0.164 0.000 1.000 44 R CB 0.346 30.835 30.300 0.314 0.000 0.906 44 R HN 0.377 nan 8.270 nan 0.000 0.462 45 F N 0.358 120.237 119.950 -0.119 0.000 2.556 45 F HA 0.429 4.956 4.527 -0.000 0.000 0.314 45 F C -0.279 175.396 175.800 -0.209 0.000 1.106 45 F CA -1.229 56.686 58.000 -0.141 0.000 0.911 45 F CB 1.805 40.789 39.000 -0.028 0.000 1.190 45 F HN -0.387 nan 8.300 nan 0.000 0.448 46 K N 4.158 124.413 120.400 -0.243 0.000 2.208 46 K HA 0.522 4.842 4.320 -0.000 0.000 0.247 46 K C -2.486 174.033 176.600 -0.136 0.000 0.953 46 K CA -1.909 54.226 56.287 -0.254 0.000 0.837 46 K CB 1.564 33.785 32.500 -0.466 0.000 1.131 46 K HN 0.237 nan 8.250 nan 0.000 0.431 47 P HA -0.043 nan 4.420 nan 0.000 0.273 47 P C -0.274 177.094 177.300 0.113 0.000 1.252 47 P CA 0.063 63.153 63.100 -0.016 0.000 0.809 47 P CB 0.636 32.315 31.700 -0.036 0.000 1.017 48 G N -0.376 108.515 108.800 0.151 0.000 3.008 48 G HA2 0.235 4.195 3.960 -0.000 0.000 0.148 48 G HA3 0.235 4.195 3.960 -0.000 0.000 0.148 48 G C -1.195 173.853 174.900 0.247 0.000 1.184 48 G CA -0.622 44.743 45.100 0.442 0.000 1.087 48 G HN 0.348 nan 8.290 nan 0.000 0.602 49 K N 2.244 122.802 120.400 0.263 0.000 2.349 49 K HA 0.235 4.555 4.320 -0.000 0.000 0.289 49 K C -0.462 176.169 176.600 0.051 0.000 1.064 49 K CA -0.071 56.249 56.287 0.055 0.000 0.947 49 K CB 0.220 32.705 32.500 -0.025 0.000 1.007 49 K HN 0.446 nan 8.250 nan 0.000 0.478 50 N N 0.813 119.519 118.700 0.011 0.000 2.696 50 N HA -0.175 4.565 4.740 -0.000 0.000 0.256 50 N C -1.323 174.163 175.510 -0.040 0.000 1.031 50 N CA 0.594 53.638 53.050 -0.009 0.000 0.730 50 N CB -1.056 37.433 38.487 0.003 0.000 0.894 50 N HN 0.208 nan 8.380 nan 0.000 0.544 51 V N -0.514 119.352 119.914 -0.081 0.000 2.671 51 V HA 0.664 4.784 4.120 -0.000 0.000 0.292 51 V C 0.563 176.485 176.094 -0.288 0.000 1.115 51 V CA -0.499 61.691 62.300 -0.183 0.000 0.918 51 V CB 1.901 33.663 31.823 -0.103 0.000 1.036 51 V HN 0.487 nan 8.190 nan 0.000 0.445 52 G N 4.523 112.947 108.800 -0.626 0.000 2.489 52 G HA2 0.885 4.845 3.960 -0.000 0.000 0.327 52 G HA3 0.885 4.845 3.960 -0.000 0.000 0.327 52 G C -0.790 173.531 174.900 -0.964 0.000 1.189 52 G CA -0.893 43.818 45.100 -0.649 0.000 0.962 52 G HN 0.763 nan 8.290 nan 0.000 0.486 53 M N 0.896 120.312 119.600 -0.308 0.000 2.263 53 M HA 0.673 5.153 4.480 -0.000 0.000 0.295 53 M C 0.105 176.586 176.300 0.301 0.000 1.028 53 M CA -0.838 54.509 55.300 0.078 0.000 0.921 53 M CB 2.056 34.736 32.600 0.133 0.000 1.601 53 M HN 0.622 nan 8.290 nan 0.000 0.440 54 G N 1.878 110.966 108.800 0.479 0.000 2.525 54 G HA2 0.404 4.364 3.960 -0.000 0.000 0.287 54 G HA3 0.404 4.364 3.960 -0.000 0.000 0.287 54 G C 0.394 175.319 174.900 0.043 0.000 1.350 54 G CA -0.926 44.319 45.100 0.241 0.000 1.039 54 G HN 0.939 nan 8.290 nan 0.000 0.513 55 R N -0.190 120.282 120.500 -0.048 0.000 2.234 55 R HA -0.234 4.106 4.340 -0.000 0.000 0.262 55 R C 1.554 177.585 176.300 -0.449 0.000 1.150 55 R CA 2.221 58.208 56.100 -0.188 0.000 0.981 55 R CB -0.238 29.983 30.300 -0.133 0.000 0.899 55 R HN 0.697 nan 8.270 nan 0.000 0.458 56 D N -1.500 118.695 120.400 -0.341 0.000 2.368 56 D HA -0.027 4.613 4.640 -0.000 0.000 0.218 56 D C -0.117 176.010 176.300 -0.288 0.000 1.112 56 D CA -0.232 53.525 54.000 -0.405 0.000 0.834 56 D CB -0.030 40.678 40.800 -0.153 0.000 0.953 56 D HN 0.198 nan 8.370 nan 0.000 0.505 57 F N -0.643 119.344 119.950 0.062 0.000 2.884 57 F HA -0.217 4.310 4.527 -0.000 0.000 0.294 57 F C 0.195 176.039 175.800 0.074 0.000 0.723 57 F CA 0.183 58.220 58.000 0.061 0.000 1.294 57 F CB -2.969 36.056 39.000 0.041 0.000 1.551 57 F HN -0.105 nan 8.300 nan 0.000 0.363 58 T N 3.217 117.901 114.554 0.216 0.000 2.834 58 T HA 0.504 4.854 4.350 -0.000 0.000 0.298 58 T C 0.675 175.549 174.700 0.289 0.000 0.966 58 T CA -0.206 62.011 62.100 0.194 0.000 1.141 58 T CB 0.725 69.678 68.868 0.141 0.000 0.905 58 T HN 0.130 nan 8.240 nan 0.000 0.535 59 L N 5.198 126.541 121.223 0.199 0.000 2.307 59 L HA 0.686 5.026 4.340 -0.000 0.000 0.282 59 L C -0.241 176.753 176.870 0.206 0.000 1.051 59 L CA -0.851 54.059 54.840 0.118 0.000 0.804 59 L CB 0.575 42.655 42.059 0.035 0.000 1.197 59 L HN 0.669 nan 8.230 nan 0.000 0.431 60 F N 0.435 120.388 119.950 0.004 0.000 2.629 60 F HA 0.899 5.426 4.527 -0.000 0.000 0.316 60 F C -0.125 175.668 175.800 -0.010 0.000 1.081 60 F CA -1.220 56.774 58.000 -0.010 0.000 0.954 60 F CB 1.084 40.080 39.000 -0.006 0.000 1.337 60 F HN 0.440 nan 8.300 nan 0.000 0.474 61 A N 1.044 123.972 122.820 0.181 0.000 2.272 61 A HA 0.714 5.034 4.320 -0.000 0.000 0.275 61 A C -0.030 177.639 177.584 0.142 0.000 1.096 61 A CA -0.461 51.623 52.037 0.078 0.000 0.822 61 A CB 0.606 19.640 19.000 0.058 0.000 1.088 61 A HN 0.993 nan 8.150 nan 0.000 0.495 62 L N -0.274 120.991 121.223 0.071 0.000 2.885 62 L HA 0.226 4.566 4.340 -0.000 0.000 0.251 62 L C 0.227 177.132 176.870 0.059 0.000 1.071 62 L CA 0.361 55.252 54.840 0.085 0.000 0.956 62 L CB 0.716 42.798 42.059 0.038 0.000 1.483 62 L HN 0.690 nan 8.230 nan 0.000 0.525 63 V N -4.094 115.843 119.914 0.038 0.000 3.158 63 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 63 V C -1.444 174.664 176.094 0.023 0.000 1.181 63 V CA -0.790 61.527 62.300 0.028 0.000 1.054 63 V CB 2.240 34.074 31.823 0.019 0.000 1.085 63 V HN -0.012 nan 8.190 nan 0.000 0.446 64 D N 1.134 121.544 120.400 0.018 0.000 2.422 64 D HA 0.665 5.305 4.640 -0.000 0.000 0.227 64 D C 0.336 176.644 176.300 0.013 0.000 1.190 64 D CA 1.110 55.118 54.000 0.015 0.000 0.905 64 D CB 0.640 41.447 40.800 0.013 0.000 1.034 64 D HN 1.067 nan 8.370 nan 0.000 0.507 65 G N 0.806 109.613 108.800 0.012 0.000 3.247 65 G HA2 0.545 4.505 3.960 -0.000 0.000 0.226 65 G HA3 0.545 4.505 3.960 -0.000 0.000 0.226 65 G C -1.168 173.740 174.900 0.013 0.000 1.220 65 G CA -0.431 44.677 45.100 0.013 0.000 0.875 65 G HN 0.251 nan 8.290 nan 0.000 0.606 66 V N 1.012 120.936 119.914 0.017 0.000 2.407 66 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 66 V C 0.131 176.238 176.094 0.021 0.000 1.018 66 V CA -0.654 61.660 62.300 0.023 0.000 0.842 66 V CB 1.273 33.115 31.823 0.032 0.000 0.996 66 V HN 0.546 nan 8.190 nan 0.000 0.426 67 V N 5.383 125.301 119.914 0.007 0.000 2.644 67 V HA 0.108 4.228 4.120 -0.000 0.000 0.305 67 V C 0.434 176.531 176.094 0.006 0.000 1.053 67 V CA 0.247 62.526 62.300 -0.034 0.000 1.186 67 V CB 0.007 31.792 31.823 -0.064 0.000 0.895 67 V HN 1.083 nan 8.190 nan 0.000 0.490 68 E N 4.079 124.257 120.200 -0.037 0.000 2.281 68 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 68 E C -1.164 175.443 176.600 0.011 0.000 0.893 68 E CA -0.763 55.680 56.400 0.073 0.000 0.798 68 E CB 1.162 30.932 29.700 0.117 0.000 1.245 68 E HN 0.286 nan 8.360 nan 0.000 0.410 69 F N 1.458 121.461 119.950 0.089 0.000 2.110 69 F HA 0.321 4.848 4.527 0.000 0.000 0.267 69 F C 0.930 176.769 175.800 0.066 0.000 1.141 69 F CA 0.229 58.264 58.000 0.058 0.000 1.197 69 F CB 0.445 39.504 39.000 0.098 0.000 1.674 69 F HN 0.409 nan 8.300 nan 0.000 0.512 70 Q N 0.340 120.316 119.800 0.292 0.000 2.616 70 Q HA 0.127 4.467 4.340 -0.000 0.000 0.254 70 Q C -2.235 173.872 176.000 0.178 0.000 0.975 70 Q CA -0.598 55.335 55.803 0.217 0.000 0.976 70 Q CB 2.295 31.217 28.738 0.308 0.000 1.594 70 Q HN 0.540 nan 8.270 nan 0.000 0.425 71 D N 1.844 122.308 120.400 0.107 0.000 2.471 71 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 71 D C 0.323 176.650 176.300 0.045 0.000 1.116 71 D CA -0.281 53.766 54.000 0.077 0.000 0.853 71 D CB 0.947 41.763 40.800 0.026 0.000 1.123 71 D HN 0.298 nan 8.370 nan 0.000 0.540 72 R N 2.219 122.763 120.500 0.073 0.000 2.300 72 R HA 0.263 4.603 4.340 -0.000 0.000 0.199 72 R C 1.340 177.660 176.300 0.033 0.000 0.920 72 R CA 0.583 56.688 56.100 0.007 0.000 1.046 72 R CB 0.233 30.508 30.300 -0.042 0.000 0.984 72 R HN 0.733 nan 8.270 nan 0.000 0.493 73 G N 1.671 110.496 108.800 0.041 0.000 2.779 73 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.284 73 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.284 73 G C 0.739 175.652 174.900 0.021 0.000 1.326 73 G CA 0.120 45.230 45.100 0.017 0.000 0.983 73 G HN 0.229 nan 8.290 nan 0.000 0.555 74 R N 0.736 121.247 120.500 0.019 0.000 2.275 74 R HA 0.311 4.651 4.340 -0.000 0.000 0.199 74 R C 2.418 178.740 176.300 0.036 0.000 0.989 74 R CA 0.725 56.834 56.100 0.016 0.000 1.016 74 R CB -0.540 29.765 30.300 0.008 0.000 0.918 74 R HN 0.520 nan 8.270 nan 0.000 0.473 75 L N -0.315 120.953 121.223 0.074 0.000 2.446 75 L HA 0.126 4.466 4.340 -0.000 0.000 0.219 75 L C 0.388 177.399 176.870 0.235 0.000 1.116 75 L CA 0.698 55.618 54.840 0.134 0.000 0.844 75 L CB 0.124 42.254 42.059 0.118 0.000 0.970 75 L HN 0.338 nan 8.230 nan 0.000 0.457 76 G N 0.022 108.944 108.800 0.203 0.000 2.354 76 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.582 76 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.582 76 G C -1.135 173.817 174.900 0.087 0.000 1.316 76 G CA -0.909 44.213 45.100 0.037 0.000 0.995 76 G HN 0.038 nan 8.290 nan 0.000 0.573 77 R N -0.398 119.916 120.500 -0.310 0.000 2.474 77 R HA 0.676 5.016 4.340 -0.000 0.000 0.295 77 R C -1.031 174.997 176.300 -0.453 0.000 0.980 77 R CA -0.447 55.444 56.100 -0.349 0.000 0.934 77 R CB 1.326 31.088 30.300 -0.898 0.000 1.101 77 R HN 0.518 nan 8.270 nan 0.000 0.469 78 Y N -0.270 119.903 120.300 -0.211 0.000 2.665 78 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 78 Y C -0.227 175.518 175.900 -0.259 0.000 1.085 78 Y CA -0.964 57.017 58.100 -0.198 0.000 1.096 78 Y CB 1.750 40.122 38.460 -0.147 0.000 1.301 78 Y HN 0.132 nan 8.280 nan 0.000 0.493 79 V N 1.039 120.718 119.914 -0.392 0.000 3.012 79 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 79 V C -0.904 174.747 176.094 -0.738 0.000 1.166 79 V CA -0.869 61.104 62.300 -0.544 0.000 0.974 79 V CB 2.333 33.946 31.823 -0.349 0.000 1.040 79 V HN 0.876 nan 8.190 nan 0.000 0.428 80 H N 1.439 120.457 119.070 -0.087 0.000 2.984 80 H HA 0.777 5.333 4.556 -0.000 0.000 0.277 80 H C -1.604 173.678 175.328 -0.076 0.000 1.502 80 H CA -0.674 55.341 56.048 -0.054 0.000 1.195 80 H CB 2.152 31.903 29.762 -0.019 0.000 1.866 80 H HN 0.395 nan 8.280 nan 0.000 0.594 81 V N 1.814 121.788 119.914 0.099 0.000 2.555 81 V HA 0.211 4.331 4.120 -0.000 0.000 0.283 81 V C -0.171 175.944 176.094 0.034 0.000 1.020 81 V CA -0.917 61.403 62.300 0.035 0.000 0.883 81 V CB 1.334 33.162 31.823 0.009 0.000 1.030 81 V HN 0.657 nan 8.190 nan 0.000 0.448 82 R N 5.093 125.614 120.500 0.034 0.000 2.210 82 R HA 0.514 4.854 4.340 -0.000 0.000 0.338 82 R C -2.366 173.944 176.300 0.016 0.000 1.062 82 R CA -1.293 54.819 56.100 0.019 0.000 0.902 82 R CB 0.853 31.164 30.300 0.020 0.000 1.050 82 R HN 0.389 nan 8.270 nan 0.000 0.461 83 P HA -0.100 nan 4.420 nan 0.000 0.278 83 P C -0.585 176.721 177.300 0.010 0.000 1.268 83 P CA -0.119 62.987 63.100 0.010 0.000 0.813 83 P CB 0.426 32.131 31.700 0.007 0.000 1.180 84 L N -2.367 118.861 121.223 0.010 0.000 2.271 84 L HA 0.950 5.290 4.340 -0.000 0.000 0.265 84 L C 0.187 177.062 176.870 0.007 0.000 1.013 84 L CA -0.955 53.891 54.840 0.010 0.000 0.820 84 L CB 0.458 42.523 42.059 0.010 0.000 1.352 84 L HN 0.622 nan 8.230 nan 0.000 0.443 85 A N 0.000 122.824 122.820 0.007 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.040 52.037 0.006 0.000 0.836 85 A CB 0.000 19.003 19.000 0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486