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 3kkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPSIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXXXXXXXX XMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 T N 3.151 117.688 114.554 -0.030 0.000 2.799 2 T HA 0.472 4.826 4.350 0.006 0.000 0.286 2 T C -0.637 173.960 174.700 -0.173 0.000 0.973 2 T CA -0.640 61.389 62.100 -0.118 0.000 1.035 2 T CB 1.115 69.921 68.868 -0.104 0.000 0.932 2 T HN 0.564 nan 8.240 nan 0.000 0.469 3 E N 1.706 121.742 120.200 -0.272 0.000 2.231 3 E HA 0.401 4.755 4.350 0.006 0.000 0.277 3 E C -1.235 175.104 176.600 -0.436 0.000 0.999 3 E CA -0.652 55.623 56.400 -0.209 0.000 0.827 3 E CB 1.242 30.871 29.700 -0.118 0.000 1.101 3 E HN 0.580 nan 8.360 nan 0.000 0.393 4 Y N 1.002 121.303 120.300 0.002 0.000 2.361 4 Y HA 0.262 4.815 4.550 0.006 0.000 0.337 4 Y C -0.093 175.803 175.900 -0.006 0.000 0.965 4 Y CA -0.905 57.196 58.100 0.000 0.000 1.091 4 Y CB 1.836 40.305 38.460 0.015 0.000 1.182 4 Y HN 0.298 nan 8.280 nan 0.000 0.450 5 K N 5.065 125.520 120.400 0.092 0.000 2.268 5 K HA 0.565 4.889 4.320 0.006 0.000 0.276 5 K C -1.556 175.026 176.600 -0.030 0.000 1.080 5 K CA -0.207 56.093 56.287 0.022 0.000 0.910 5 K CB 0.299 32.785 32.500 -0.024 0.000 1.163 5 K HN 0.669 nan 8.250 nan 0.000 0.465 6 L N 4.152 125.375 121.223 -0.000 0.000 2.334 6 L HA 0.572 4.916 4.340 0.006 0.000 0.276 6 L C -0.691 176.139 176.870 -0.067 0.000 1.014 6 L CA -1.404 53.408 54.840 -0.047 0.000 0.815 6 L CB 1.878 43.996 42.059 0.098 0.000 1.268 6 L HN 0.245 nan 8.230 nan 0.000 0.428 7 V N 3.094 122.896 119.914 -0.186 0.000 2.487 7 V HA 0.381 4.505 4.120 0.006 0.000 0.298 7 V C -0.117 176.004 176.094 0.045 0.000 1.028 7 V CA -0.672 61.591 62.300 -0.063 0.000 0.860 7 V CB 2.302 34.069 31.823 -0.094 0.000 0.991 7 V HN 0.447 nan 8.190 nan 0.000 0.427 8 V N 5.992 125.953 119.914 0.079 0.000 2.350 8 V HA 0.594 4.718 4.120 0.006 0.000 0.276 8 V C 0.037 176.154 176.094 0.038 0.000 1.028 8 V CA -0.402 61.924 62.300 0.043 0.000 0.860 8 V CB 1.405 33.257 31.823 0.048 0.000 0.990 8 V HN 0.757 nan 8.190 nan 0.000 0.453 9 V N 2.104 122.014 119.914 -0.007 0.000 3.074 9 V HA 1.166 5.290 4.120 0.006 0.000 0.314 9 V C 0.086 175.953 176.094 -0.378 0.000 1.117 9 V CA -0.094 62.132 62.300 -0.123 0.000 1.014 9 V CB 1.643 33.444 31.823 -0.037 0.000 1.057 9 V HN 1.411 nan 8.190 nan 0.000 0.438 10 G N 0.089 108.438 108.800 -0.751 0.000 2.353 10 G HA2 0.607 4.571 3.960 0.006 0.000 0.308 10 G HA3 0.607 4.571 3.960 0.006 0.000 0.308 10 G C -0.387 174.303 174.900 -0.351 0.000 1.418 10 G CA -0.122 44.487 45.100 -0.818 0.000 0.966 10 G HN 2.010 nan 8.290 nan 0.000 0.638 11 A N -0.452 122.336 122.820 -0.055 0.000 2.492 11 A HA 0.626 4.950 4.320 0.006 0.000 0.236 11 A C 1.442 179.083 177.584 0.095 0.000 1.078 11 A CA 1.044 53.176 52.037 0.159 0.000 0.773 11 A CB -0.061 19.059 19.000 0.200 0.000 1.023 11 A HN 2.427 nan 8.150 nan 0.000 0.504 12 G N -0.570 108.296 108.800 0.110 0.000 2.265 12 G HA2 0.497 4.461 3.960 0.006 0.000 0.240 12 G HA3 0.497 4.461 3.960 0.006 0.000 0.240 12 G C 1.252 176.198 174.900 0.076 0.000 1.270 12 G CA 0.504 45.654 45.100 0.082 0.000 0.901 12 G HN 2.388 nan 8.290 nan 0.000 0.507 13 G N 0.099 108.937 108.800 0.064 0.000 2.159 13 G HA2 -0.226 3.738 3.960 0.006 0.000 0.256 13 G HA3 -0.226 3.738 3.960 0.006 0.000 0.256 13 G C 1.254 176.193 174.900 0.065 0.000 0.977 13 G CA 0.842 45.984 45.100 0.070 0.000 0.652 13 G HN 1.984 nan 8.290 nan 0.000 0.531 14 V N -2.279 117.665 119.914 0.049 0.000 2.970 14 V HA 0.498 4.621 4.120 0.006 0.000 0.260 14 V C 1.952 178.050 176.094 0.007 0.000 1.100 14 V CA 1.740 64.061 62.300 0.036 0.000 1.122 14 V CB -0.264 31.580 31.823 0.036 0.000 0.721 14 V HN 2.284 nan 8.190 nan 0.000 0.483 15 G N 0.127 108.929 108.800 0.003 0.000 2.141 15 G HA2 -0.199 3.765 3.960 0.006 0.000 0.164 15 G HA3 -0.199 3.765 3.960 0.006 0.000 0.164 15 G C 0.511 175.371 174.900 -0.066 0.000 1.009 15 G CA 0.264 45.356 45.100 -0.013 0.000 0.677 15 G HN 0.474 nan 8.290 nan 0.000 0.508 16 K N 0.418 120.775 120.400 -0.073 0.000 2.032 16 K HA -0.069 4.254 4.320 0.006 0.000 0.209 16 K C 2.581 179.118 176.600 -0.104 0.000 1.048 16 K CA 1.799 58.044 56.287 -0.070 0.000 0.927 16 K CB -0.225 32.246 32.500 -0.049 0.000 0.712 16 K HN 0.321 nan 8.250 nan 0.000 0.441 17 S N 0.784 116.358 115.700 -0.210 0.000 2.371 17 S HA -0.087 4.387 4.470 0.006 0.000 0.224 17 S C 2.171 176.443 174.600 -0.547 0.000 1.029 17 S CA 1.038 59.013 58.200 -0.375 0.000 0.978 17 S CB -0.208 62.695 63.200 -0.495 0.000 0.833 17 S HN 0.431 nan 8.310 nan 0.000 0.466 18 A N 1.623 124.078 122.820 -0.609 0.000 1.908 18 A HA -0.074 4.250 4.320 0.006 0.000 0.218 18 A C 2.123 179.690 177.584 -0.030 0.000 1.181 18 A CA 1.279 53.157 52.037 -0.265 0.000 0.627 18 A CB -0.820 18.256 19.000 0.127 0.000 0.818 18 A HN 0.444 nan 8.150 nan 0.000 0.445 19 L N -0.901 120.309 121.223 -0.021 0.000 2.017 19 L HA -0.178 4.166 4.340 0.006 0.000 0.208 19 L C 2.867 179.791 176.870 0.090 0.000 1.073 19 L CA 1.881 56.770 54.840 0.080 0.000 0.745 19 L CB -0.902 41.214 42.059 0.095 0.000 0.894 19 L HN 0.373 nan 8.230 nan 0.000 0.432 20 T N 0.093 114.649 114.554 0.004 0.000 2.708 20 T HA -0.170 4.184 4.350 0.006 0.000 0.266 20 T C 1.885 176.374 174.700 -0.351 0.000 1.037 20 T CA 1.447 63.427 62.100 -0.200 0.000 1.146 20 T CB -0.227 68.493 68.868 -0.248 0.000 0.865 20 T HN 0.192 nan 8.240 nan 0.000 0.435 21 I N 0.867 121.276 120.570 -0.268 0.000 2.315 21 I HA -0.173 4.001 4.170 0.006 0.000 0.248 21 I C 2.802 178.886 176.117 -0.055 0.000 1.117 21 I CA 1.025 62.227 61.300 -0.163 0.000 1.404 21 I CB -0.330 37.670 38.000 0.001 0.000 1.071 21 I HN 0.183 nan 8.210 nan 0.000 0.419 22 Q N 1.241 121.034 119.800 -0.012 0.000 2.061 22 Q HA -0.243 4.101 4.340 0.006 0.000 0.204 22 Q C 2.094 178.051 176.000 -0.072 0.000 0.984 22 Q CA 1.911 57.722 55.803 0.013 0.000 0.846 22 Q CB -0.501 28.263 28.738 0.043 0.000 0.902 22 Q HN 0.425 nan 8.270 nan 0.000 0.421 23 L N -0.451 120.658 121.223 -0.190 0.000 2.046 23 L HA -0.141 4.203 4.340 0.006 0.000 0.208 23 L C 1.935 178.676 176.870 -0.215 0.000 1.077 23 L CA 1.503 56.159 54.840 -0.306 0.000 0.747 23 L CB -0.404 41.210 42.059 -0.741 0.000 0.896 23 L HN 0.319 nan 8.230 nan 0.000 0.432 24 I N -1.082 119.355 120.570 -0.221 0.000 2.277 24 I HA -0.176 3.998 4.170 0.006 0.000 0.243 24 I C 2.156 178.243 176.117 -0.050 0.000 1.094 24 I CA 1.359 62.576 61.300 -0.139 0.000 1.393 24 I CB -1.065 36.824 38.000 -0.186 0.000 1.078 24 I HN 0.445 nan 8.210 nan 0.000 0.417 25 Q N -0.412 119.374 119.800 -0.023 0.000 2.317 25 Q HA 0.069 4.413 4.340 0.006 0.000 0.220 25 Q C 0.069 176.109 176.000 0.066 0.000 0.873 25 Q CA -0.098 55.725 55.803 0.034 0.000 0.936 25 Q CB 0.414 29.198 28.738 0.077 0.000 1.105 25 Q HN 0.368 nan 8.270 nan 0.000 0.520 26 N N 1.272 120.005 118.700 0.056 0.000 2.740 26 N HA -0.225 4.519 4.740 0.006 0.000 0.248 26 N C -1.477 174.128 175.510 0.158 0.000 1.062 26 N CA 0.775 53.869 53.050 0.073 0.000 0.704 26 N CB -1.239 37.278 38.487 0.050 0.000 0.968 26 N HN 0.526 nan 8.380 nan 0.000 0.547 27 H N -0.349 118.756 119.070 0.058 0.000 2.806 27 H HA 0.434 4.994 4.556 0.006 0.000 0.367 27 H C -1.410 174.026 175.328 0.179 0.000 1.136 27 H CA -0.779 55.324 56.048 0.091 0.000 1.178 27 H CB 0.914 30.706 29.762 0.050 0.000 1.718 27 H HN 0.043 nan 8.280 nan 0.000 0.540 28 F N 5.080 124.730 119.950 -0.501 0.000 2.458 28 F HA 0.448 4.979 4.527 0.006 0.000 0.336 28 F C -1.446 174.059 175.800 -0.491 0.000 1.114 28 F CA -0.480 57.335 58.000 -0.309 0.000 0.987 28 F CB 0.951 39.847 39.000 -0.173 0.000 1.130 28 F HN 0.181 nan 8.300 nan 0.000 0.458 29 V N 5.756 125.076 119.914 -0.989 0.000 2.513 29 V HA 0.260 4.384 4.120 0.006 0.000 0.299 29 V C 0.190 175.464 176.094 -1.366 0.000 1.035 29 V CA -0.726 60.946 62.300 -1.047 0.000 0.889 29 V CB 1.608 32.889 31.823 -0.903 0.000 0.988 29 V HN 0.688 nan 8.190 nan 0.000 0.440 30 D N 2.437 122.313 120.400 -0.874 0.000 2.348 30 D HA 0.005 4.649 4.640 0.006 0.000 0.216 30 D C 0.660 176.735 176.300 -0.375 0.000 0.970 30 D CA 0.895 54.587 54.000 -0.513 0.000 0.889 30 D CB 0.505 41.166 40.800 -0.233 0.000 0.912 30 D HN 0.935 nan 8.370 nan 0.000 0.524 31 E N -1.075 118.784 120.200 -0.567 0.000 2.372 31 E HA 0.369 4.723 4.350 0.006 0.000 0.279 31 E C -1.626 174.587 176.600 -0.646 0.000 0.946 31 E CA -0.923 55.246 56.400 -0.384 0.000 0.769 31 E CB 0.871 30.459 29.700 -0.187 0.000 1.230 31 E HN -0.175 nan 8.360 nan 0.000 0.442 32 Y N 0.868 121.141 120.300 -0.045 0.000 2.327 32 Y HA 0.250 4.803 4.550 0.005 0.000 0.325 32 Y C -0.467 175.435 175.900 0.003 0.000 0.999 32 Y CA -1.101 56.988 58.100 -0.018 0.000 1.195 32 Y CB 1.714 40.169 38.460 -0.008 0.000 1.132 32 Y HN 0.683 nan 8.280 nan 0.000 0.455 33 D N 4.993 125.454 120.400 0.101 0.000 2.583 33 D HA -0.046 4.598 4.640 0.006 0.000 0.232 33 D C -1.502 174.854 176.300 0.094 0.000 1.128 33 D CA -0.721 53.322 54.000 0.072 0.000 0.859 33 D CB 1.093 41.924 40.800 0.051 0.000 1.169 33 D HN 0.257 nan 8.370 nan 0.000 0.481 34 P HA -0.163 nan 4.420 nan 0.000 0.218 34 P C 0.264 177.602 177.300 0.063 0.000 1.147 34 P CA 1.227 64.366 63.100 0.066 0.000 0.827 34 P CB 0.167 31.896 31.700 0.048 0.000 0.778 35 S N -1.701 114.034 115.700 0.059 0.000 2.582 35 S HA 0.183 4.656 4.470 0.006 0.000 0.234 35 S C 0.849 175.483 174.600 0.056 0.000 0.961 35 S CA -0.351 57.877 58.200 0.048 0.000 0.953 35 S CB -0.439 62.782 63.200 0.034 0.000 0.800 35 S HN 0.098 nan 8.310 nan 0.000 0.471 36 I N 2.482 123.104 120.570 0.086 0.000 2.948 36 I HA -0.000 4.174 4.170 0.006 0.000 0.290 36 I C 0.980 177.144 176.117 0.078 0.000 1.226 36 I CA -0.156 61.210 61.300 0.110 0.000 1.413 36 I CB 0.377 38.485 38.000 0.180 0.000 1.352 36 I HN 0.173 nan 8.210 nan 0.000 0.597 37 E N 4.006 124.234 120.200 0.048 0.000 2.481 37 E HA -0.149 4.205 4.350 0.006 0.000 0.263 37 E C 0.100 176.666 176.600 -0.056 0.000 0.992 37 E CA 0.243 56.589 56.400 -0.090 0.000 0.938 37 E CB 0.535 30.064 29.700 -0.285 0.000 0.933 37 E HN 0.564 nan 8.360 nan 0.000 0.453 38 D N 1.200 121.541 120.400 -0.097 0.000 2.441 38 D HA 0.065 4.709 4.640 0.006 0.000 0.210 38 D C -0.161 176.122 176.300 -0.028 0.000 1.102 38 D CA -0.201 53.813 54.000 0.025 0.000 0.840 38 D CB 0.204 41.033 40.800 0.048 0.000 0.990 38 D HN 0.114 nan 8.370 nan 0.000 0.505 39 S N -0.561 114.972 115.700 -0.280 0.000 2.478 39 S HA 0.600 5.074 4.470 0.006 0.000 0.312 39 S C -1.723 172.609 174.600 -0.447 0.000 1.094 39 S CA -0.585 57.491 58.200 -0.207 0.000 1.081 39 S CB 0.380 63.506 63.200 -0.122 0.000 1.007 39 S HN 0.115 nan 8.310 nan 0.000 0.475 40 Y N 2.492 122.793 120.300 0.003 0.000 2.524 40 Y HA 0.668 5.221 4.550 0.006 0.000 0.347 40 Y C 0.211 176.106 175.900 -0.008 0.000 1.005 40 Y CA -1.209 56.886 58.100 -0.007 0.000 1.025 40 Y CB 1.361 39.808 38.460 -0.021 0.000 1.275 40 Y HN 0.418 nan 8.280 nan 0.000 0.460 41 R N 1.642 122.231 120.500 0.148 0.000 2.711 41 R HA 0.633 4.977 4.340 0.006 0.000 0.284 41 R C -1.291 175.052 176.300 0.072 0.000 0.968 41 R CA -1.345 54.806 56.100 0.085 0.000 0.924 41 R CB 1.920 32.248 30.300 0.048 0.000 1.162 41 R HN 0.643 nan 8.270 nan 0.000 0.465 42 K N 0.866 121.294 120.400 0.048 0.000 2.581 42 K HA 0.171 4.495 4.320 0.006 0.000 0.249 42 K C -1.449 175.168 176.600 0.028 0.000 0.966 42 K CA -0.367 55.936 56.287 0.026 0.000 0.811 42 K CB 1.798 34.294 32.500 -0.005 0.000 1.223 42 K HN 0.511 nan 8.250 nan 0.000 0.438 43 Q N 3.768 123.580 119.800 0.019 0.000 2.278 43 Q HA 0.622 4.966 4.340 0.006 0.000 0.257 43 Q C -1.562 174.435 176.000 -0.004 0.000 0.928 43 Q CA -0.678 55.132 55.803 0.011 0.000 0.932 43 Q CB 1.604 30.348 28.738 0.008 0.000 1.221 43 Q HN 0.504 nan 8.270 nan 0.000 0.434 44 V N 4.024 123.921 119.914 -0.028 0.000 3.048 44 V HA 0.414 4.538 4.120 0.006 0.000 0.303 44 V C -1.454 174.572 176.094 -0.113 0.000 1.214 44 V CA -0.700 61.553 62.300 -0.079 0.000 0.984 44 V CB 2.577 34.322 31.823 -0.130 0.000 1.054 44 V HN 0.605 nan 8.190 nan 0.000 0.430 45 V N 7.301 127.145 119.914 -0.117 0.000 2.385 45 V HA 0.501 4.625 4.120 0.006 0.000 0.269 45 V C 0.017 175.998 176.094 -0.187 0.000 1.043 45 V CA -0.081 62.155 62.300 -0.107 0.000 0.906 45 V CB 1.018 32.802 31.823 -0.064 0.000 0.995 45 V HN 0.624 nan 8.190 nan 0.000 0.467 46 I N 4.221 124.678 120.570 -0.189 0.000 2.389 46 I HA 0.401 4.575 4.170 0.006 0.000 0.288 46 I C -0.079 175.966 176.117 -0.120 0.000 0.999 46 I CA -0.591 60.565 61.300 -0.240 0.000 1.129 46 I CB 1.578 39.362 38.000 -0.360 0.000 1.288 46 I HN 0.610 nan 8.210 nan 0.000 0.444 47 D N 5.611 125.957 120.400 -0.089 0.000 2.697 47 D HA -0.207 4.436 4.640 0.006 0.000 0.235 47 D C 1.142 177.424 176.300 -0.029 0.000 1.167 47 D CA 1.406 55.380 54.000 -0.044 0.000 0.656 47 D CB -0.832 39.949 40.800 -0.032 0.000 1.025 47 D HN 1.181 nan 8.370 nan 0.000 0.419 48 G N 0.299 109.080 108.800 -0.033 0.000 2.184 48 G HA2 -0.359 3.605 3.960 0.006 0.000 0.264 48 G HA3 -0.359 3.605 3.960 0.006 0.000 0.264 48 G C 0.102 174.994 174.900 -0.013 0.000 0.975 48 G CA 0.704 45.792 45.100 -0.019 0.000 0.642 48 G HN 0.657 nan 8.290 nan 0.000 0.536 49 E N 0.850 121.041 120.200 -0.014 0.000 2.158 49 E HA 0.549 4.902 4.350 0.006 0.000 0.271 49 E C -0.291 176.310 176.600 0.002 0.000 0.911 49 E CA -0.460 55.944 56.400 0.008 0.000 0.767 49 E CB 0.795 30.519 29.700 0.040 0.000 1.120 49 E HN 0.049 nan 8.360 nan 0.000 0.405 50 T N 4.279 118.837 114.554 0.007 0.000 2.752 50 T HA 0.183 4.537 4.350 0.006 0.000 0.295 50 T C -0.494 174.224 174.700 0.030 0.000 0.923 50 T CA -0.223 61.879 62.100 0.003 0.000 1.112 50 T CB -0.249 68.618 68.868 -0.001 0.000 0.884 50 T HN 0.415 nan 8.240 nan 0.000 0.525 51 C N 4.139 123.461 119.300 0.037 0.000 2.435 51 C HA 0.668 5.132 4.460 0.006 0.000 0.333 51 C C 0.047 175.079 174.990 0.069 0.000 1.202 51 C CA -1.021 58.059 59.018 0.105 0.000 1.830 51 C CB 0.779 28.619 27.740 0.166 0.000 2.326 51 C HN 0.773 nan 8.230 nan 0.000 0.507 52 L N 3.745 125.015 121.223 0.078 0.000 2.337 52 L HA 0.521 4.865 4.340 0.006 0.000 0.269 52 L C -0.494 176.431 176.870 0.092 0.000 1.018 52 L CA 0.046 54.920 54.840 0.057 0.000 0.876 52 L CB 0.189 42.262 42.059 0.024 0.000 1.236 52 L HN 0.586 nan 8.230 nan 0.000 0.436 53 L N 3.377 124.664 121.223 0.107 0.000 2.416 53 L HA 0.305 4.649 4.340 0.006 0.000 0.272 53 L C -0.148 176.778 176.870 0.093 0.000 1.161 53 L CA -0.131 54.787 54.840 0.130 0.000 0.845 53 L CB 0.539 42.671 42.059 0.122 0.000 1.119 53 L HN 0.519 nan 8.230 nan 0.000 0.464 54 D N 4.167 124.623 120.400 0.094 0.000 2.440 54 D HA 0.466 5.109 4.640 0.006 0.000 0.239 54 D C -0.759 175.594 176.300 0.088 0.000 1.084 54 D CA -0.260 53.784 54.000 0.073 0.000 0.843 54 D CB 0.954 41.780 40.800 0.043 0.000 1.097 54 D HN 0.266 nan 8.370 nan 0.000 0.531 55 I N 3.909 124.551 120.570 0.119 0.000 2.382 55 I HA 0.255 4.429 4.170 0.006 0.000 0.286 55 I C -0.582 175.639 176.117 0.173 0.000 1.002 55 I CA -1.126 60.264 61.300 0.150 0.000 1.135 55 I CB 1.842 39.931 38.000 0.148 0.000 1.288 55 I HN 0.218 nan 8.210 nan 0.000 0.448 56 L N 6.613 127.912 121.223 0.126 0.000 2.265 56 L HA 0.401 4.745 4.340 0.006 0.000 0.289 56 L C -0.425 176.529 176.870 0.139 0.000 1.033 56 L CA -0.002 54.910 54.840 0.120 0.000 0.814 56 L CB 1.004 43.108 42.059 0.075 0.000 1.203 56 L HN 0.460 nan 8.230 nan 0.000 0.423 57 D N 3.446 123.951 120.400 0.174 0.000 2.479 57 D HA 0.214 4.858 4.640 0.006 0.000 0.218 57 D C 0.155 176.518 176.300 0.106 0.000 1.131 57 D CA -0.171 53.917 54.000 0.146 0.000 0.916 57 D CB 0.555 41.471 40.800 0.193 0.000 1.022 57 D HN 0.671 nan 8.370 nan 0.000 0.515 58 T N 0.437 115.043 114.554 0.087 0.000 2.788 58 T HA 0.592 4.946 4.350 0.006 0.000 0.287 58 T C 0.541 175.283 174.700 0.069 0.000 1.007 58 T CA -0.828 61.322 62.100 0.083 0.000 1.005 58 T CB 1.217 70.144 68.868 0.100 0.000 1.012 58 T HN 0.350 nan 8.240 nan 0.000 0.530 59 A N 0.625 123.490 122.820 0.075 0.000 2.327 59 A HA 0.687 5.011 4.320 0.006 0.000 0.283 59 A C 0.863 178.501 177.584 0.091 0.000 1.127 59 A CA -0.297 51.783 52.037 0.073 0.000 0.810 59 A CB -0.051 18.990 19.000 0.069 0.000 1.066 59 A HN 1.234 nan 8.150 nan 0.000 0.492 73 R N 0.323 120.908 120.500 0.141 0.000 2.115 73 R HA -0.004 4.340 4.340 0.006 0.000 0.230 73 R C 1.598 177.956 176.300 0.097 0.000 1.111 73 R CA 1.996 58.160 56.100 0.107 0.000 0.976 73 R CB -0.317 30.021 30.300 0.063 0.000 0.870 73 R HN 0.373 nan 8.270 nan 0.000 0.445 74 T N -0.327 114.272 114.554 0.076 0.000 2.978 74 T HA 0.041 4.395 4.350 0.006 0.000 0.262 74 T C 1.257 175.958 174.700 0.003 0.000 1.063 74 T CA 0.578 62.700 62.100 0.036 0.000 1.140 74 T CB -0.215 68.667 68.868 0.023 0.000 0.886 74 T HN 0.333 nan 8.240 nan 0.000 0.470 75 G N 1.089 109.876 108.800 -0.022 0.000 2.414 75 G HA2 0.137 4.101 3.960 0.006 0.000 0.236 75 G HA3 0.137 4.101 3.960 0.006 0.000 0.236 75 G C 0.276 175.034 174.900 -0.235 0.000 1.293 75 G CA -0.346 44.614 45.100 -0.234 0.000 0.869 75 G HN 0.418 nan 8.290 nan 0.000 0.556 76 E N 0.808 120.864 120.200 -0.239 0.000 2.307 76 E HA 0.201 4.555 4.350 0.006 0.000 0.195 76 E C 1.228 177.708 176.600 -0.199 0.000 0.975 76 E CA 0.481 56.800 56.400 -0.135 0.000 0.878 76 E CB 0.664 30.348 29.700 -0.027 0.000 0.845 76 E HN 0.569 nan 8.360 nan 0.000 0.488 77 G N 0.247 108.817 108.800 -0.383 0.000 2.696 77 G HA2 0.535 4.499 3.960 0.006 0.000 0.295 77 G HA3 0.535 4.499 3.960 0.006 0.000 0.295 77 G C -1.598 172.939 174.900 -0.605 0.000 1.398 77 G CA -0.725 44.193 45.100 -0.304 0.000 0.920 77 G HN -0.047 nan 8.290 nan 0.000 0.492 78 F N 0.107 120.050 119.950 -0.012 0.000 2.507 78 F HA 0.526 5.057 4.527 0.006 0.000 0.325 78 F C -0.211 175.562 175.800 -0.045 0.000 1.116 78 F CA -0.863 57.126 58.000 -0.018 0.000 0.930 78 F CB 2.472 41.464 39.000 -0.013 0.000 1.146 78 F HN 0.257 nan 8.300 nan 0.000 0.447 79 L N 3.854 125.105 121.223 0.046 0.000 2.257 79 L HA 0.400 4.744 4.340 0.006 0.000 0.290 79 L C -0.719 176.148 176.870 -0.005 0.000 1.044 79 L CA -0.216 54.586 54.840 -0.064 0.000 0.810 79 L CB 0.808 42.707 42.059 -0.267 0.000 1.193 79 L HN 0.779 nan 8.230 nan 0.000 0.425 80 C N 5.929 125.248 119.300 0.032 0.000 2.206 80 C HA 0.597 5.061 4.460 0.006 0.000 0.324 80 C C -0.056 174.968 174.990 0.057 0.000 1.120 80 C CA -0.675 58.365 59.018 0.036 0.000 1.546 80 C CB -0.434 27.374 27.740 0.113 0.000 2.023 80 C HN 0.551 nan 8.230 nan 0.000 0.448 81 V N 7.262 127.157 119.914 -0.031 0.000 2.439 81 V HA 0.597 4.721 4.120 0.006 0.000 0.282 81 V C -0.005 176.147 176.094 0.097 0.000 1.039 81 V CA -0.242 62.043 62.300 -0.024 0.000 0.913 81 V CB 0.953 32.713 31.823 -0.105 0.000 0.983 81 V HN 0.759 nan 8.190 nan 0.000 0.460 82 F N 2.304 122.292 119.950 0.064 0.000 2.654 82 F HA 0.994 5.524 4.527 0.005 0.000 0.334 82 F C -0.070 175.785 175.800 0.092 0.000 1.078 82 F CA -1.361 56.702 58.000 0.105 0.000 0.986 82 F CB 1.582 40.716 39.000 0.223 0.000 1.362 82 F HN 0.552 nan 8.300 nan 0.000 0.498 83 A N 1.457 124.358 122.820 0.136 0.000 2.317 83 A HA 0.576 4.899 4.320 0.006 0.000 0.327 83 A C 0.638 178.317 177.584 0.159 0.000 1.178 83 A CA -0.670 51.369 52.037 0.002 0.000 0.817 83 A CB 0.508 19.542 19.000 0.056 0.000 1.189 83 A HN 1.117 nan 8.150 nan 0.000 0.489 84 I N 0.126 120.712 120.570 0.025 0.000 3.176 84 I HA -0.031 4.142 4.170 0.006 0.000 0.275 84 I C 0.850 177.029 176.117 0.103 0.000 1.298 84 I CA 1.199 62.581 61.300 0.136 0.000 1.445 84 I CB -0.228 37.806 38.000 0.056 0.000 1.075 84 I HN 0.573 nan 8.210 nan 0.000 0.482 85 N N 1.295 120.045 118.700 0.082 0.000 2.321 85 N HA 0.048 4.792 4.740 0.006 0.000 0.242 85 N C -0.472 175.092 175.510 0.090 0.000 1.141 85 N CA -0.165 52.925 53.050 0.066 0.000 0.864 85 N CB -0.226 38.286 38.487 0.042 0.000 1.100 85 N HN 0.331 nan 8.380 nan 0.000 0.510 86 N N 0.200 118.985 118.700 0.141 0.000 2.675 86 N HA 0.170 4.914 4.740 0.006 0.000 0.254 86 N C 0.004 175.626 175.510 0.187 0.000 1.224 86 N CA -0.144 52.996 53.050 0.150 0.000 0.777 86 N CB 1.020 39.602 38.487 0.158 0.000 1.256 86 N HN -0.094 nan 8.380 nan 0.000 0.531 87 T N 1.367 116.000 114.554 0.131 0.000 2.684 87 T HA -0.172 4.181 4.350 0.006 0.000 0.267 87 T C 1.628 176.424 174.700 0.159 0.000 1.036 87 T CA 1.344 63.523 62.100 0.132 0.000 1.148 87 T CB 0.128 69.043 68.868 0.078 0.000 0.863 87 T HN 0.491 nan 8.240 nan 0.000 0.436 88 K N 1.046 121.521 120.400 0.124 0.000 2.063 88 K HA -0.160 4.164 4.320 0.006 0.000 0.208 88 K C 2.576 179.262 176.600 0.142 0.000 1.048 88 K CA 1.732 58.085 56.287 0.110 0.000 0.928 88 K CB -0.216 32.337 32.500 0.090 0.000 0.713 88 K HN 0.463 nan 8.250 nan 0.000 0.442 89 S N -0.042 115.773 115.700 0.192 0.000 2.399 89 S HA -0.186 4.288 4.470 0.006 0.000 0.231 89 S C 1.890 176.646 174.600 0.260 0.000 1.022 89 S CA 0.956 59.300 58.200 0.241 0.000 0.983 89 S CB -0.675 62.688 63.200 0.271 0.000 0.803 89 S HN 0.459 nan 8.310 nan 0.000 0.480 90 F N 2.585 122.552 119.950 0.029 0.000 2.113 90 F HA -0.015 4.516 4.527 0.006 0.000 0.297 90 F C 2.393 178.096 175.800 -0.162 0.000 1.103 90 F CA 1.760 59.575 58.000 -0.308 0.000 1.248 90 F CB -0.279 38.391 39.000 -0.550 0.000 0.999 90 F HN 0.185 nan 8.300 nan 0.000 0.475 91 E N -0.003 120.129 120.200 -0.113 0.000 2.130 91 E HA -0.267 4.086 4.350 0.006 0.000 0.196 91 E C 1.623 178.166 176.600 -0.095 0.000 0.998 91 E CA 1.507 57.814 56.400 -0.156 0.000 0.806 91 E CB -0.309 29.379 29.700 -0.020 0.000 0.738 91 E HN 0.451 nan 8.360 nan 0.000 0.459 92 D N 0.406 120.815 120.400 0.015 0.000 2.264 92 D HA -0.108 4.536 4.640 0.006 0.000 0.208 92 D C 1.745 178.152 176.300 0.179 0.000 0.966 92 D CA 0.444 54.507 54.000 0.105 0.000 0.864 92 D CB -0.039 40.906 40.800 0.242 0.000 0.933 92 D HN 0.141 nan 8.370 nan 0.000 0.499 93 I N 0.602 121.236 120.570 0.106 0.000 2.248 93 I HA -0.295 3.878 4.170 0.006 0.000 0.248 93 I C 2.236 178.449 176.117 0.159 0.000 1.107 93 I CA 1.231 62.633 61.300 0.171 0.000 1.373 93 I CB -1.088 36.903 38.000 -0.016 0.000 1.055 93 I HN 0.169 nan 8.210 nan 0.000 0.418 94 H N 1.404 120.468 119.070 -0.010 0.000 2.319 94 H HA -0.246 4.313 4.556 0.006 0.000 0.297 94 H C 2.249 177.533 175.328 -0.073 0.000 1.097 94 H CA 2.310 58.352 56.048 -0.010 0.000 1.285 94 H CB -0.004 29.730 29.762 -0.047 0.000 1.368 94 H HN 0.303 nan 8.280 nan 0.000 0.495 95 Q N -0.848 118.876 119.800 -0.128 0.000 2.084 95 Q HA -0.138 4.206 4.340 0.006 0.000 0.202 95 Q C 2.065 177.845 176.000 -0.367 0.000 0.978 95 Q CA 1.858 57.484 55.803 -0.295 0.000 0.844 95 Q CB -0.343 28.199 28.738 -0.327 0.000 0.898 95 Q HN 0.606 nan 8.270 nan 0.000 0.426 96 Y N -0.069 120.158 120.300 -0.123 0.000 2.181 96 Y HA -0.207 4.347 4.550 0.006 0.000 0.288 96 Y C 2.454 178.214 175.900 -0.233 0.000 1.146 96 Y CA 1.454 59.471 58.100 -0.138 0.000 1.164 96 Y CB -0.204 38.216 38.460 -0.067 0.000 0.982 96 Y HN 0.022 nan 8.280 nan 0.000 0.515 97 R N 0.802 121.222 120.500 -0.133 0.000 2.081 97 R HA -0.134 4.209 4.340 0.006 0.000 0.235 97 R C 1.913 177.991 176.300 -0.370 0.000 1.131 97 R CA 1.719 57.618 56.100 -0.335 0.000 0.960 97 R CB -0.366 29.593 30.300 -0.568 0.000 0.856 97 R HN 0.132 nan 8.270 nan 0.000 0.436 98 E N 0.674 120.637 120.200 -0.395 0.000 2.077 98 E HA -0.254 4.100 4.350 0.006 0.000 0.193 98 E C 1.825 178.271 176.600 -0.258 0.000 0.989 98 E CA 1.538 57.728 56.400 -0.350 0.000 0.800 98 E CB -0.281 29.180 29.700 -0.399 0.000 0.746 98 E HN 0.646 nan 8.360 nan 0.000 0.452 99 Q N 0.530 120.182 119.800 -0.247 0.000 2.084 99 Q HA -0.137 4.207 4.340 0.006 0.000 0.202 99 Q C 2.275 178.139 176.000 -0.227 0.000 0.978 99 Q CA 1.157 56.838 55.803 -0.203 0.000 0.844 99 Q CB -0.141 28.485 28.738 -0.188 0.000 0.898 99 Q HN 0.260 nan 8.270 nan 0.000 0.426 100 I N 0.736 121.119 120.570 -0.311 0.000 2.252 100 I HA -0.259 3.914 4.170 0.006 0.000 0.245 100 I C 2.413 178.352 176.117 -0.296 0.000 1.102 100 I CA 1.211 62.239 61.300 -0.452 0.000 1.385 100 I CB -0.185 37.399 38.000 -0.695 0.000 1.064 100 I HN 0.164 nan 8.210 nan 0.000 0.414 101 K N 0.333 120.585 120.400 -0.246 0.000 2.097 101 K HA -0.211 4.113 4.320 0.006 0.000 0.206 101 K C 2.284 178.811 176.600 -0.122 0.000 1.049 101 K CA 1.194 57.380 56.287 -0.169 0.000 0.933 101 K CB -0.225 32.171 32.500 -0.174 0.000 0.717 101 K HN 0.260 nan 8.250 nan 0.000 0.442 102 R N 1.086 121.508 120.500 -0.130 0.000 2.066 102 R HA -0.110 4.234 4.340 0.006 0.000 0.232 102 R C 2.116 178.375 176.300 -0.068 0.000 1.131 102 R CA 1.243 57.288 56.100 -0.090 0.000 0.955 102 R CB -0.232 30.012 30.300 -0.093 0.000 0.851 102 R HN -0.033 nan 8.270 nan 0.000 0.432 103 V N 1.649 121.514 119.914 -0.081 0.000 2.392 103 V HA -0.207 3.917 4.120 0.006 0.000 0.249 103 V C 1.919 178.005 176.094 -0.014 0.000 1.059 103 V CA 1.715 63.989 62.300 -0.042 0.000 1.051 103 V CB -0.291 31.508 31.823 -0.040 0.000 0.658 103 V HN 0.279 nan 8.190 nan 0.000 0.455 104 K N -0.633 119.750 120.400 -0.027 0.000 2.374 104 K HA 0.091 4.415 4.320 0.006 0.000 0.196 104 K C 0.665 177.270 176.600 0.009 0.000 1.023 104 K CA 0.305 56.598 56.287 0.011 0.000 1.103 104 K CB -0.378 32.133 32.500 0.019 0.000 0.848 104 K HN 0.509 nan 8.250 nan 0.000 0.528 105 D N 1.318 121.710 120.400 -0.013 0.000 2.704 105 D HA -0.181 4.463 4.640 0.006 0.000 0.232 105 D C -1.083 175.216 176.300 -0.001 0.000 1.183 105 D CA 0.726 54.719 54.000 -0.011 0.000 0.647 105 D CB -0.855 39.944 40.800 -0.002 0.000 1.013 105 D HN 0.114 nan 8.370 nan 0.000 0.415 106 S N -0.332 115.362 115.700 -0.010 0.000 2.537 106 S HA 0.431 4.905 4.470 0.006 0.000 0.271 106 S C -0.439 174.152 174.600 -0.015 0.000 1.148 106 S CA -0.127 58.078 58.200 0.009 0.000 0.868 106 S CB 1.243 64.473 63.200 0.050 0.000 1.115 106 S HN 0.173 nan 8.310 nan 0.000 0.461 107 D N 1.299 121.698 120.400 -0.003 0.000 2.368 107 D HA 0.205 4.849 4.640 0.006 0.000 0.218 107 D C -0.126 176.186 176.300 0.021 0.000 1.112 107 D CA -0.029 53.960 54.000 -0.019 0.000 0.834 107 D CB 0.148 40.936 40.800 -0.020 0.000 0.953 107 D HN 0.362 nan 8.370 nan 0.000 0.505 108 D N 0.565 121.005 120.400 0.066 0.000 2.456 108 D HA 0.254 4.898 4.640 0.006 0.000 0.287 108 D C -1.309 175.097 176.300 0.178 0.000 1.186 108 D CA -0.608 53.475 54.000 0.139 0.000 0.916 108 D CB 0.654 41.554 40.800 0.167 0.000 1.029 108 D HN -0.164 nan 8.370 nan 0.000 0.498 109 V N 3.561 123.515 119.914 0.067 0.000 2.540 109 V HA 0.493 4.616 4.120 0.006 0.000 0.302 109 V C -2.083 174.014 176.094 0.004 0.000 1.035 109 V CA -1.976 60.318 62.300 -0.010 0.000 0.873 109 V CB 1.989 33.827 31.823 0.025 0.000 0.992 109 V HN 0.352 nan 8.190 nan 0.000 0.428 110 P HA 0.264 nan 4.420 nan 0.000 0.262 110 P C -0.627 176.735 177.300 0.103 0.000 1.199 110 P CA 0.362 63.462 63.100 -0.000 0.000 0.763 110 P CB 0.243 31.904 31.700 -0.065 0.000 0.790 111 M N 3.112 122.775 119.600 0.105 0.000 2.414 111 M HA 0.437 4.921 4.480 0.006 0.000 0.287 111 M C -2.029 174.335 176.300 0.106 0.000 1.181 111 M CA -0.794 54.589 55.300 0.138 0.000 0.933 111 M CB 2.074 34.760 32.600 0.144 0.000 1.732 111 M HN -0.084 nan 8.290 nan 0.000 0.486 112 V N 4.003 123.970 119.914 0.087 0.000 2.588 112 V HA 0.489 4.613 4.120 0.006 0.000 0.304 112 V C -1.010 175.150 176.094 0.111 0.000 1.042 112 V CA -0.828 61.517 62.300 0.074 0.000 0.877 112 V CB 1.888 33.705 31.823 -0.011 0.000 0.996 112 V HN 0.788 nan 8.190 nan 0.000 0.425 113 L N 6.263 127.607 121.223 0.201 0.000 2.313 113 L HA 0.566 4.910 4.340 0.006 0.000 0.282 113 L C -0.401 176.643 176.870 0.290 0.000 1.092 113 L CA 0.497 55.526 54.840 0.316 0.000 0.831 113 L CB 1.217 43.537 42.059 0.436 0.000 1.159 113 L HN 0.469 nan 8.230 nan 0.000 0.442 114 V N 4.898 124.914 119.914 0.170 0.000 2.409 114 V HA 0.581 4.705 4.120 0.006 0.000 0.291 114 V C 0.576 176.501 176.094 -0.282 0.000 1.020 114 V CA -0.458 61.795 62.300 -0.078 0.000 0.848 114 V CB 1.389 33.099 31.823 -0.189 0.000 0.990 114 V HN 0.892 nan 8.190 nan 0.000 0.430 115 G N 3.155 111.722 108.800 -0.388 0.000 2.504 115 G HA2 0.389 4.353 3.960 0.006 0.000 0.326 115 G HA3 0.389 4.353 3.960 0.006 0.000 0.326 115 G C -0.352 174.243 174.900 -0.508 0.000 1.073 115 G CA -0.310 44.269 45.100 -0.869 0.000 1.030 115 G HN 0.613 nan 8.290 nan 0.000 0.448 116 N N 1.224 119.635 118.700 -0.481 0.000 2.447 116 N HA 0.319 5.063 4.740 0.006 0.000 0.271 116 N C 0.676 176.078 175.510 -0.181 0.000 1.226 116 N CA -0.536 52.356 53.050 -0.265 0.000 0.980 116 N CB 0.545 38.912 38.487 -0.200 0.000 1.206 116 N HN 0.486 nan 8.380 nan 0.000 0.558 117 K N -0.615 119.705 120.400 -0.133 0.000 3.251 117 K HA -0.178 4.146 4.320 0.006 0.000 0.282 117 K C 0.776 177.318 176.600 -0.098 0.000 1.201 117 K CA 0.768 56.996 56.287 -0.099 0.000 0.827 117 K CB -2.654 29.817 32.500 -0.047 0.000 1.286 117 K HN 0.696 nan 8.250 nan 0.000 0.503 118 C N -0.488 118.741 119.300 -0.118 0.000 2.466 118 C HA -0.032 4.432 4.460 0.006 0.000 0.283 118 C C 1.975 176.914 174.990 -0.086 0.000 1.472 118 C CA 0.687 59.648 59.018 -0.096 0.000 1.765 118 C CB -0.568 27.108 27.740 -0.108 0.000 1.724 118 C HN 0.578 nan 8.230 nan 0.000 0.560 119 D N 0.986 121.323 120.400 -0.104 0.000 2.323 119 D HA -0.007 4.636 4.640 0.006 0.000 0.209 119 D C 0.741 176.998 176.300 -0.071 0.000 0.973 119 D CA 0.293 54.234 54.000 -0.099 0.000 0.874 119 D CB -0.211 40.503 40.800 -0.143 0.000 0.930 119 D HN 0.536 nan 8.370 nan 0.000 0.521 120 L N 1.247 122.435 121.223 -0.059 0.000 2.371 120 L HA 0.380 4.724 4.340 0.006 0.000 0.272 120 L C 0.882 177.738 176.870 -0.024 0.000 1.124 120 L CA -0.787 54.032 54.840 -0.034 0.000 0.816 120 L CB 1.267 43.314 42.059 -0.020 0.000 1.129 120 L HN -0.026 nan 8.230 nan 0.000 0.448 121 A N 3.149 125.959 122.820 -0.017 0.000 2.366 121 A HA 0.532 4.856 4.320 0.006 0.000 0.249 121 A C 0.928 178.508 177.584 -0.006 0.000 1.084 121 A CA 0.310 52.339 52.037 -0.012 0.000 0.794 121 A CB 0.313 19.307 19.000 -0.010 0.000 1.034 121 A HN 1.383 nan 8.150 nan 0.000 0.491 122 A N 0.430 123.247 122.820 -0.006 0.000 2.800 122 A HA -0.135 4.188 4.320 0.006 0.000 0.292 122 A C 0.651 178.235 177.584 -0.000 0.000 1.474 122 A CA 1.115 53.151 52.037 -0.003 0.000 0.744 122 A CB -2.236 16.764 19.000 -0.000 0.000 1.044 122 A HN 1.741 nan 8.150 nan 0.000 0.489 123 R N -0.607 119.892 120.500 -0.002 0.000 2.678 123 R HA 0.240 4.583 4.340 0.006 0.000 0.264 123 R C 0.844 177.143 176.300 -0.002 0.000 0.995 123 R CA 0.905 57.007 56.100 0.003 0.000 1.098 123 R CB -0.229 30.073 30.300 0.002 0.000 0.949 123 R HN 0.955 nan 8.270 nan 0.000 0.422 124 T N -1.715 112.841 114.554 0.004 0.000 3.023 124 T HA 0.178 4.531 4.350 0.006 0.000 0.253 124 T C 0.414 175.085 174.700 -0.048 0.000 1.038 124 T CA -0.392 61.703 62.100 -0.009 0.000 0.962 124 T CB 0.485 69.360 68.868 0.012 0.000 1.018 124 T HN 0.302 nan 8.240 nan 0.000 0.521 125 V N 2.630 122.505 119.914 -0.065 0.000 2.409 125 V HA 0.438 4.562 4.120 0.006 0.000 0.291 125 V C -0.352 175.647 176.094 -0.159 0.000 1.020 125 V CA -1.092 61.081 62.300 -0.211 0.000 0.848 125 V CB 1.711 33.351 31.823 -0.305 0.000 0.990 125 V HN 0.271 nan 8.190 nan 0.000 0.430 126 E N 1.831 121.913 120.200 -0.196 0.000 2.349 126 E HA 0.197 4.551 4.350 0.006 0.000 0.265 126 E C 1.260 177.790 176.600 -0.116 0.000 1.064 126 E CA 0.025 56.355 56.400 -0.116 0.000 0.886 126 E CB 1.657 31.297 29.700 -0.101 0.000 1.036 126 E HN 0.622 nan 8.360 nan 0.000 0.413 127 S N 2.315 118.009 115.700 -0.010 0.000 2.365 127 S HA -0.234 4.239 4.470 0.006 0.000 0.225 127 S C 1.834 176.407 174.600 -0.044 0.000 1.039 127 S CA 1.771 60.018 58.200 0.078 0.000 1.033 127 S CB -0.016 63.269 63.200 0.141 0.000 0.887 127 S HN 0.520 nan 8.310 nan 0.000 0.447 128 R N 0.973 121.443 120.500 -0.051 0.000 2.117 128 R HA -0.133 4.211 4.340 0.006 0.000 0.243 128 R C 2.080 178.303 176.300 -0.128 0.000 1.143 128 R CA 2.185 58.244 56.100 -0.070 0.000 0.968 128 R CB -1.071 29.201 30.300 -0.046 0.000 0.863 128 R HN 0.631 nan 8.270 nan 0.000 0.444 129 Q N -0.134 119.553 119.800 -0.188 0.000 2.050 129 Q HA -0.067 4.277 4.340 0.006 0.000 0.202 129 Q C 2.242 178.115 176.000 -0.211 0.000 0.980 129 Q CA 2.036 57.714 55.803 -0.209 0.000 0.840 129 Q CB -0.166 28.353 28.738 -0.366 0.000 0.898 129 Q HN 0.539 nan 8.270 nan 0.000 0.424 130 A N 0.773 123.328 122.820 -0.442 0.000 1.930 130 A HA -0.217 4.107 4.320 0.006 0.000 0.217 130 A C 1.941 179.197 177.584 -0.547 0.000 1.175 130 A CA 1.253 52.965 52.037 -0.543 0.000 0.627 130 A CB -0.385 17.945 19.000 -1.117 0.000 0.815 130 A HN 0.333 nan 8.150 nan 0.000 0.443 131 Q N -0.339 119.196 119.800 -0.442 0.000 2.124 131 Q HA -0.195 4.149 4.340 0.006 0.000 0.202 131 Q C 1.422 177.358 176.000 -0.106 0.000 0.977 131 Q CA 1.504 57.216 55.803 -0.152 0.000 0.850 131 Q CB -0.227 28.505 28.738 -0.011 0.000 0.901 131 Q HN 0.571 nan 8.270 nan 0.000 0.429 132 D N 0.485 120.816 120.400 -0.115 0.000 2.117 132 D HA -0.141 4.503 4.640 0.006 0.000 0.197 132 D C 1.760 177.971 176.300 -0.149 0.000 0.987 132 D CA 0.691 54.634 54.000 -0.095 0.000 0.829 132 D CB -0.135 40.621 40.800 -0.074 0.000 0.961 132 D HN 0.084 nan 8.370 nan 0.000 0.460 133 L N 0.855 121.965 121.223 -0.189 0.000 2.017 133 L HA -0.066 4.278 4.340 0.006 0.000 0.208 133 L C 2.138 178.693 176.870 -0.526 0.000 1.073 133 L CA 1.820 56.428 54.840 -0.388 0.000 0.745 133 L CB -0.858 40.990 42.059 -0.352 0.000 0.894 133 L HN -0.013 nan 8.230 nan 0.000 0.432 134 A N -0.411 122.255 122.820 -0.257 0.000 1.908 134 A HA -0.283 4.040 4.320 0.006 0.000 0.218 134 A C 2.530 180.089 177.584 -0.041 0.000 1.181 134 A CA 1.961 53.948 52.037 -0.084 0.000 0.627 134 A CB -0.718 18.337 19.000 0.092 0.000 0.818 134 A HN 0.522 nan 8.150 nan 0.000 0.445 135 R N 0.409 120.879 120.500 -0.050 0.000 2.091 135 R HA -0.165 4.179 4.340 0.006 0.000 0.238 135 R C 2.420 178.714 176.300 -0.010 0.000 1.136 135 R CA 2.200 58.294 56.100 -0.010 0.000 0.959 135 R CB -0.379 29.913 30.300 -0.013 0.000 0.856 135 R HN 0.645 nan 8.270 nan 0.000 0.437 136 S N -0.630 115.019 115.700 -0.084 0.000 2.419 136 S HA -0.144 4.330 4.470 0.006 0.000 0.233 136 S C 1.465 176.146 174.600 0.134 0.000 1.016 136 S CA 0.803 58.986 58.200 -0.028 0.000 0.974 136 S CB -0.327 62.814 63.200 -0.098 0.000 0.786 136 S HN 0.431 nan 8.310 nan 0.000 0.492 137 Y N 1.792 122.108 120.300 0.026 0.000 2.500 137 Y HA 0.409 4.962 4.550 0.006 0.000 0.270 137 Y C 2.010 177.933 175.900 0.039 0.000 1.134 137 Y CA -0.996 57.121 58.100 0.029 0.000 1.293 137 Y CB -0.930 37.548 38.460 0.029 0.000 1.063 137 Y HN 0.423 nan 8.280 nan 0.000 0.534 138 G N 1.552 110.462 108.800 0.183 0.000 2.225 138 G HA2 -0.262 3.701 3.960 0.006 0.000 0.264 138 G HA3 -0.262 3.701 3.960 0.006 0.000 0.264 138 G C 0.110 175.091 174.900 0.135 0.000 1.060 138 G CA 0.491 45.669 45.100 0.129 0.000 0.833 138 G HN 0.502 nan 8.290 nan 0.000 0.498 139 I N -3.472 117.191 120.570 0.155 0.000 3.042 139 I HA 0.856 5.030 4.170 0.006 0.000 0.310 139 I C -2.585 173.617 176.117 0.140 0.000 1.117 139 I CA -3.396 57.995 61.300 0.151 0.000 1.003 139 I CB 2.032 40.147 38.000 0.191 0.000 1.228 139 I HN -0.117 nan 8.210 nan 0.000 0.443 140 P HA 0.157 nan 4.420 nan 0.000 0.274 140 P C -1.714 175.703 177.300 0.194 0.000 1.231 140 P CA 0.235 63.410 63.100 0.124 0.000 0.790 140 P CB 0.200 31.944 31.700 0.072 0.000 0.951 141 Y N 3.016 123.348 120.300 0.053 0.000 2.335 141 Y HA 0.625 5.178 4.550 0.006 0.000 0.338 141 Y C -0.991 174.925 175.900 0.028 0.000 0.977 141 Y CA -0.956 57.183 58.100 0.065 0.000 1.114 141 Y CB 0.719 39.230 38.460 0.085 0.000 1.182 141 Y HN 0.206 nan 8.280 nan 0.000 0.463 142 I N 5.961 126.201 120.570 -0.550 0.000 2.499 142 I HA 0.299 4.473 4.170 0.006 0.000 0.288 142 I C -0.756 174.924 176.117 -0.730 0.000 1.048 142 I CA -0.838 60.125 61.300 -0.561 0.000 1.062 142 I CB 2.119 39.954 38.000 -0.275 0.000 1.238 142 I HN 0.545 nan 8.210 nan 0.000 0.426 143 E N 4.060 123.872 120.200 -0.647 0.000 2.266 143 E HA 0.503 4.856 4.350 0.006 0.000 0.277 143 E C -0.558 175.870 176.600 -0.286 0.000 1.018 143 E CA -0.364 55.768 56.400 -0.446 0.000 0.840 143 E CB 1.999 31.517 29.700 -0.303 0.000 1.082 143 E HN 0.665 nan 8.360 nan 0.000 0.395 144 T N -1.288 113.117 114.554 -0.248 0.000 2.896 144 T HA 0.487 4.841 4.350 0.006 0.000 0.297 144 T C -0.605 173.992 174.700 -0.171 0.000 1.108 144 T CA -0.928 61.055 62.100 -0.194 0.000 1.004 144 T CB 1.807 70.561 68.868 -0.191 0.000 1.159 144 T HN 0.223 nan 8.240 nan 0.000 0.499 145 S N -0.015 115.592 115.700 -0.156 0.000 2.707 145 S HA 0.602 5.076 4.470 0.006 0.000 0.303 145 S C 1.222 175.714 174.600 -0.180 0.000 1.132 145 S CA -0.187 57.907 58.200 -0.178 0.000 1.046 145 S CB 0.754 63.838 63.200 -0.193 0.000 1.004 145 S HN 1.161 nan 8.310 nan 0.000 0.483 146 A N 5.000 127.722 122.820 -0.163 0.000 2.019 146 A HA -0.041 4.283 4.320 0.006 0.000 0.219 146 A C 1.989 179.395 177.584 -0.297 0.000 1.164 146 A CA 1.682 53.666 52.037 -0.088 0.000 0.644 146 A CB -0.412 18.654 19.000 0.110 0.000 0.805 146 A HN 0.841 nan 8.150 nan 0.000 0.449 147 K N -0.398 119.531 120.400 -0.785 0.000 2.007 147 K HA -0.127 4.197 4.320 0.006 0.000 0.206 147 K C 2.003 178.327 176.600 -0.460 0.000 1.047 147 K CA 1.928 57.482 56.287 -1.222 0.000 0.937 147 K CB -0.248 31.538 32.500 -1.190 0.000 0.718 147 K HN 0.555 nan 8.250 nan 0.000 0.438 148 T N -2.585 111.785 114.554 -0.306 0.000 3.065 148 T HA 0.144 4.498 4.350 0.006 0.000 0.252 148 T C 0.998 175.630 174.700 -0.114 0.000 1.099 148 T CA 0.335 62.334 62.100 -0.168 0.000 1.063 148 T CB 0.152 68.936 68.868 -0.141 0.000 0.948 148 T HN 0.454 nan 8.240 nan 0.000 0.506 149 R N -0.053 120.376 120.500 -0.120 0.000 3.728 149 R HA -0.184 4.160 4.340 0.006 0.000 0.478 149 R C 0.132 176.383 176.300 -0.082 0.000 0.932 149 R CA 0.895 56.948 56.100 -0.078 0.000 1.317 149 R CB -1.935 28.337 30.300 -0.047 0.000 1.987 149 R HN 0.710 nan 8.270 nan 0.000 0.509 150 Q N 0.057 119.799 119.800 -0.096 0.000 2.308 150 Q HA 0.134 4.478 4.340 0.006 0.000 0.313 150 Q C 1.195 177.131 176.000 -0.107 0.000 1.075 150 Q CA 1.789 57.535 55.803 -0.094 0.000 0.995 150 Q CB 0.207 28.885 28.738 -0.100 0.000 1.107 150 Q HN 0.446 nan 8.270 nan 0.000 0.380 151 G N 2.293 111.032 108.800 -0.101 0.000 2.212 151 G HA2 -0.331 3.633 3.960 0.006 0.000 0.266 151 G HA3 -0.331 3.633 3.960 0.006 0.000 0.266 151 G C 0.636 175.462 174.900 -0.123 0.000 0.978 151 G CA 0.382 45.409 45.100 -0.122 0.000 0.632 151 G HN 0.570 nan 8.290 nan 0.000 0.537 152 V N 0.563 120.419 119.914 -0.096 0.000 2.261 152 V HA -0.159 3.965 4.120 0.006 0.000 0.246 152 V C 2.587 178.639 176.094 -0.069 0.000 1.047 152 V CA 2.863 65.136 62.300 -0.045 0.000 1.015 152 V CB -0.615 31.200 31.823 -0.013 0.000 0.642 152 V HN 0.610 nan 8.190 nan 0.000 0.446 153 E N -0.188 119.897 120.200 -0.192 0.000 2.058 153 E HA -0.289 4.065 4.350 0.006 0.000 0.194 153 E C 2.084 178.446 176.600 -0.396 0.000 0.997 153 E CA 1.497 57.610 56.400 -0.478 0.000 0.801 153 E CB -0.282 29.253 29.700 -0.274 0.000 0.746 153 E HN 0.540 nan 8.360 nan 0.000 0.450 154 D N 0.285 120.585 120.400 -0.166 0.000 2.133 154 D HA -0.163 4.481 4.640 0.006 0.000 0.195 154 D C 1.881 178.113 176.300 -0.113 0.000 0.997 154 D CA 1.455 55.400 54.000 -0.093 0.000 0.840 154 D CB -0.078 40.671 40.800 -0.085 0.000 0.947 154 D HN 0.156 nan 8.370 nan 0.000 0.452 155 A N -0.392 122.328 122.820 -0.167 0.000 1.855 155 A HA -0.129 4.195 4.320 0.006 0.000 0.215 155 A C 2.318 179.758 177.584 -0.241 0.000 1.191 155 A CA 1.166 53.063 52.037 -0.233 0.000 0.613 155 A CB -1.198 17.598 19.000 -0.341 0.000 0.829 155 A HN 0.269 nan 8.150 nan 0.000 0.442 156 F N -1.470 118.342 119.950 -0.230 0.000 2.134 156 F HA -0.167 4.364 4.527 0.006 0.000 0.299 156 F C 2.294 178.099 175.800 0.008 0.000 1.097 156 F CA 1.479 59.381 58.000 -0.164 0.000 1.264 156 F CB -0.465 38.379 39.000 -0.260 0.000 1.001 156 F HN 0.273 nan 8.300 nan 0.000 0.479 157 Y N -0.387 119.975 120.300 0.103 0.000 2.314 157 Y HA -0.100 4.454 4.550 0.007 0.000 0.293 157 Y C 2.606 178.481 175.900 -0.042 0.000 1.129 157 Y CA 0.752 58.855 58.100 0.004 0.000 1.201 157 Y CB -1.902 36.557 38.460 -0.002 0.000 0.999 157 Y HN -0.023 nan 8.280 nan 0.000 0.541 158 T N 0.916 115.528 114.554 0.097 0.000 2.788 158 T HA -0.169 4.185 4.350 0.006 0.000 0.268 158 T C 2.065 176.771 174.700 0.010 0.000 1.044 158 T CA 1.293 63.412 62.100 0.031 0.000 1.139 158 T CB -0.597 68.269 68.868 -0.002 0.000 0.867 158 T HN 0.174 nan 8.240 nan 0.000 0.454 159 L N 1.417 122.638 121.223 -0.002 0.000 2.046 159 L HA -0.032 4.311 4.340 0.006 0.000 0.208 159 L C 2.403 179.252 176.870 -0.036 0.000 1.077 159 L CA 1.439 56.269 54.840 -0.016 0.000 0.747 159 L CB -0.791 41.244 42.059 -0.040 0.000 0.896 159 L HN 0.077 nan 8.230 nan 0.000 0.432 160 V N -0.012 119.862 119.914 -0.066 0.000 2.287 160 V HA -0.324 3.800 4.120 0.006 0.000 0.248 160 V C 2.705 178.668 176.094 -0.219 0.000 1.053 160 V CA 2.220 64.346 62.300 -0.289 0.000 1.027 160 V CB -0.733 30.831 31.823 -0.432 0.000 0.646 160 V HN 0.466 nan 8.190 nan 0.000 0.447 161 R N -0.415 120.026 120.500 -0.098 0.000 2.152 161 R HA -0.131 4.213 4.340 0.006 0.000 0.232 161 R C 2.310 178.613 176.300 0.005 0.000 1.117 161 R CA 1.118 57.194 56.100 -0.039 0.000 0.981 161 R CB -0.217 30.079 30.300 -0.008 0.000 0.870 161 R HN 0.544 nan 8.270 nan 0.000 0.451 162 E N 0.754 120.962 120.200 0.012 0.000 2.072 162 E HA -0.119 4.235 4.350 0.006 0.000 0.190 162 E C 2.072 178.717 176.600 0.076 0.000 0.982 162 E CA 0.921 57.350 56.400 0.049 0.000 0.803 162 E CB -0.115 29.612 29.700 0.045 0.000 0.755 162 E HN 0.344 nan 8.360 nan 0.000 0.453 163 I N 0.948 121.550 120.570 0.053 0.000 2.264 163 I HA -0.293 3.881 4.170 0.006 0.000 0.248 163 I C 2.481 178.704 176.117 0.176 0.000 1.111 163 I CA 1.234 62.599 61.300 0.108 0.000 1.382 163 I CB -0.190 37.895 38.000 0.142 0.000 1.060 163 I HN -0.008 nan 8.210 nan 0.000 0.418 164 R N 0.238 120.816 120.500 0.130 0.000 2.148 164 R HA -0.132 4.212 4.340 0.006 0.000 0.227 164 R C 2.107 178.478 176.300 0.118 0.000 1.103 164 R CA 0.900 57.085 56.100 0.140 0.000 0.983 164 R CB -0.208 30.147 30.300 0.092 0.000 0.874 164 R HN 0.503 nan 8.270 nan 0.000 0.451 165 Q N -0.676 119.190 119.800 0.111 0.000 2.435 165 Q HA -0.062 4.282 4.340 0.006 0.000 0.207 165 Q C 0.312 176.382 176.000 0.117 0.000 0.956 165 Q CA 0.418 56.279 55.803 0.097 0.000 0.917 165 Q CB 0.038 28.829 28.738 0.089 0.000 0.997 165 Q HN 0.351 nan 8.270 nan 0.000 0.497 166 H N 0.000 119.105 119.070 0.058 0.000 2.539 166 H HA 0.000 4.560 4.556 0.007 0.000 0.296 166 H CA 0.000 56.082 56.048 0.057 0.000 1.023 166 H CB 0.000 29.802 29.762 0.067 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496