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 3izr_1_O DATA FIRST_RESID 1 DATA SEQUENCE MTTRFKKNRK KRGHVSAGHG RIGKHRKHPG GRGNAGGMHH HRILFDKYHP DATA SEQUENCE GYFGKVGMRY FHRLSNRFHC PAVNVERLWS MVPAEAGAGA GKAPVIDVTQ DATA SEQUENCE FGYTKVLGKG MLPPERPIVV KAKLISKVAE KKIKAAGGAV LLTA 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 T N 0.635 115.179 114.554 -0.017 0.000 2.733 2 T HA 0.676 5.026 4.350 0.000 0.000 0.312 2 T C -0.959 173.724 174.700 -0.028 0.000 1.590 2 T CA 0.344 62.424 62.100 -0.033 0.000 1.005 2 T CB 1.905 70.746 68.868 -0.046 0.000 1.528 2 T HN 0.778 nan 8.240 nan 0.000 0.496 3 T N 1.625 116.148 114.554 -0.053 0.000 4.722 3 T HA 0.180 4.530 4.350 0.000 0.000 0.321 3 T C 0.262 174.858 174.700 -0.173 0.000 0.886 3 T CA -0.530 61.543 62.100 -0.046 0.000 0.714 3 T CB -0.251 68.639 68.868 0.036 0.000 0.929 3 T HN 0.783 nan 8.240 nan 0.000 0.537 4 R N 0.915 121.268 120.500 -0.244 0.000 1.532 4 R HA -0.194 4.146 4.340 0.000 0.000 0.182 4 R C -0.415 175.461 176.300 -0.708 0.000 0.534 4 R CA 0.900 56.772 56.100 -0.380 0.000 0.334 4 R CB -0.853 29.245 30.300 -0.336 0.000 1.580 4 R HN 0.385 nan 8.270 nan 0.000 0.572 5 F N -2.091 117.858 119.950 -0.002 0.000 3.146 5 F HA 0.054 4.581 4.527 0.000 0.000 0.395 5 F C 0.763 176.561 175.800 -0.004 0.000 1.103 5 F CA -0.394 57.605 58.000 -0.002 0.000 0.950 5 F CB -0.038 38.962 39.000 0.001 0.000 1.495 5 F HN 0.008 nan 8.300 nan 0.000 0.521 6 K N -0.218 120.260 120.400 0.130 0.000 2.531 6 K HA 0.376 4.696 4.320 0.000 0.000 0.265 6 K C 0.157 176.776 176.600 0.032 0.000 1.045 6 K CA -0.955 55.374 56.287 0.070 0.000 1.040 6 K CB 0.387 32.916 32.500 0.050 0.000 1.436 6 K HN -0.364 nan 8.250 nan 0.000 0.571 7 K N 1.585 121.991 120.400 0.010 0.000 2.392 7 K HA -0.198 4.122 4.320 0.000 0.000 0.259 7 K C -0.325 176.261 176.600 -0.024 0.000 1.141 7 K CA 0.890 57.174 56.287 -0.005 0.000 1.208 7 K CB -0.608 31.884 32.500 -0.012 0.000 0.786 7 K HN 0.830 nan 8.250 nan 0.000 0.498 8 N N 2.847 121.537 118.700 -0.017 0.000 2.996 8 N HA 0.118 4.859 4.740 0.000 0.000 0.319 8 N C -1.170 174.329 175.510 -0.019 0.000 1.045 8 N CA 0.096 53.125 53.050 -0.036 0.000 1.512 8 N CB 0.478 38.947 38.487 -0.031 0.000 0.896 8 N HN 0.333 nan 8.380 nan 0.000 1.366 9 R N 0.815 121.319 120.500 0.007 0.000 2.439 9 R HA 0.540 4.880 4.340 0.000 0.000 0.310 9 R C 0.048 176.386 176.300 0.062 0.000 0.955 9 R CA -0.567 55.547 56.100 0.024 0.000 0.853 9 R CB 1.811 32.112 30.300 0.001 0.000 1.171 9 R HN 0.441 nan 8.270 nan 0.000 0.449 10 K N 1.246 121.712 120.400 0.109 0.000 5.156 10 K HA -0.229 4.092 4.320 0.000 0.000 0.459 10 K C -0.999 175.706 176.600 0.175 0.000 0.348 10 K CA 1.503 57.856 56.287 0.110 0.000 1.969 10 K CB -0.452 32.063 32.500 0.025 0.000 0.562 10 K HN 0.671 nan 8.250 nan 0.000 0.599 11 K N 0.786 121.309 120.400 0.205 0.000 2.763 11 K HA -0.079 4.241 4.320 0.000 0.000 1.016 11 K C -1.507 175.141 176.600 0.079 0.000 1.211 11 K CA 0.921 57.309 56.287 0.168 0.000 1.047 11 K CB -0.216 32.240 32.500 -0.073 0.000 3.363 11 K HN 0.455 nan 8.250 nan 0.000 0.119 12 R N -0.311 120.244 120.500 0.093 0.000 1.430 12 R HA -0.165 4.175 4.340 0.000 0.000 0.469 12 R C 0.525 176.878 176.300 0.087 0.000 1.339 12 R CA 0.956 57.106 56.100 0.083 0.000 1.404 12 R CB -0.758 29.585 30.300 0.072 0.000 3.597 12 R HN 0.862 nan 8.270 nan 0.000 0.523 13 G N 2.192 111.047 108.800 0.092 0.000 3.397 13 G HA2 -0.026 3.934 3.960 0.000 0.000 0.248 13 G HA3 -0.026 3.934 3.960 0.000 0.000 0.248 13 G C 0.068 175.046 174.900 0.131 0.000 1.284 13 G CA 0.218 45.371 45.100 0.089 0.000 1.570 13 G HN 0.526 nan 8.290 nan 0.000 0.587 14 H N -0.930 118.157 119.070 0.030 0.000 2.797 14 H HA 0.369 4.925 4.556 0.000 0.000 0.362 14 H C 0.833 176.167 175.328 0.011 0.000 1.183 14 H CA -0.462 55.605 56.048 0.031 0.000 1.197 14 H CB 2.367 32.160 29.762 0.052 0.000 1.835 14 H HN -0.003 nan 8.280 nan 0.000 0.567 15 V N 0.797 119.876 119.914 -1.391 0.000 1.929 15 V HA -0.374 3.746 4.120 0.000 0.000 0.098 15 V C 2.023 177.759 176.094 -0.597 0.000 1.162 15 V CA 1.848 63.549 62.300 -1.000 0.000 1.872 15 V CB -2.349 29.088 31.823 -0.643 0.000 1.572 15 V HN 0.854 nan 8.190 nan 0.000 0.948 16 S N -0.162 115.356 115.700 -0.303 0.000 2.406 16 S HA 0.114 4.584 4.470 0.000 0.000 0.228 16 S C 1.697 176.321 174.600 0.040 0.000 1.020 16 S CA 1.864 60.024 58.200 -0.067 0.000 0.965 16 S CB 0.237 63.445 63.200 0.013 0.000 0.798 16 S HN 1.487 nan 8.310 nan 0.000 0.488 17 A N 1.447 124.389 122.820 0.203 0.000 1.920 17 A HA 0.562 4.882 4.320 0.000 0.000 0.209 17 A C 2.301 179.989 177.584 0.174 0.000 1.229 17 A CA 0.764 52.886 52.037 0.141 0.000 0.671 17 A CB -1.539 17.518 19.000 0.094 0.000 0.886 17 A HN 0.578 nan 8.150 nan 0.000 0.461 18 G N 0.339 109.364 108.800 0.376 0.000 2.587 18 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 18 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 18 G C 1.318 176.384 174.900 0.275 0.000 1.240 18 G CA 1.774 47.073 45.100 0.331 0.000 0.794 18 G HN 0.890 nan 8.290 nan 0.000 0.580 19 H N -2.083 117.016 119.070 0.049 0.000 2.545 19 H HA 0.432 4.988 4.556 0.000 0.000 0.251 19 H C 1.657 176.976 175.328 -0.015 0.000 0.934 19 H CA -0.121 55.932 56.048 0.008 0.000 1.116 19 H CB -0.211 29.555 29.762 0.006 0.000 1.439 19 H HN 0.462 nan 8.280 nan 0.000 0.445 20 G N 1.200 109.851 108.800 -0.249 0.000 2.616 20 G HA2 0.511 4.471 3.960 0.000 0.000 0.268 20 G HA3 0.511 4.471 3.960 0.000 0.000 0.268 20 G C -0.508 174.339 174.900 -0.088 0.000 1.213 20 G CA -0.697 44.299 45.100 -0.173 0.000 0.926 20 G HN 0.459 nan 8.290 nan 0.000 0.523 21 R N -1.083 119.378 120.500 -0.064 0.000 2.664 21 R HA 0.735 5.075 4.340 0.000 0.000 0.266 21 R C -1.393 174.888 176.300 -0.033 0.000 1.046 21 R CA -0.871 55.207 56.100 -0.036 0.000 0.885 21 R CB 0.944 31.232 30.300 -0.020 0.000 1.254 21 R HN 0.951 nan 8.270 nan 0.000 0.465 22 I N -0.998 119.556 120.570 -0.026 0.000 1.634 22 I HA 0.310 4.480 4.170 0.000 0.000 0.315 22 I C -0.479 175.626 176.117 -0.021 0.000 3.092 22 I CA 0.936 62.222 61.300 -0.024 0.000 1.022 22 I CB 1.226 39.214 38.000 -0.021 0.000 2.451 22 I HN 1.261 nan 8.210 nan 0.000 0.689 23 G N 4.197 112.983 108.800 -0.023 0.000 2.796 23 G HA2 -0.028 3.932 3.960 0.000 0.000 0.571 23 G HA3 -0.028 3.932 3.960 0.000 0.000 0.571 23 G C -0.114 174.787 174.900 0.001 0.000 1.370 23 G CA 0.187 45.284 45.100 -0.006 0.000 0.856 23 G HN 1.146 nan 8.290 nan 0.000 0.538 24 K N -1.526 118.895 120.400 0.034 0.000 2.128 24 K HA -0.287 4.033 4.320 0.000 0.000 0.209 24 K C 0.565 177.214 176.600 0.082 0.000 1.577 24 K CA 1.952 58.283 56.287 0.074 0.000 0.659 24 K CB -0.792 31.771 32.500 0.106 0.000 0.684 24 K HN 1.330 nan 8.250 nan 0.000 0.906 25 H N 1.193 120.297 119.070 0.057 0.000 2.569 25 H HA 0.546 5.102 4.556 0.000 0.000 0.357 25 H C -0.930 174.421 175.328 0.038 0.000 1.153 25 H CA -0.864 55.213 56.048 0.049 0.000 1.193 25 H CB 1.069 30.872 29.762 0.068 0.000 1.602 25 H HN 0.497 nan 8.280 nan 0.000 0.523 26 R N 3.682 124.165 120.500 -0.029 0.000 2.643 26 R HA 0.339 4.679 4.340 0.000 0.000 0.269 26 R C -1.570 174.626 176.300 -0.173 0.000 1.037 26 R CA -1.029 55.005 56.100 -0.110 0.000 0.894 26 R CB 0.853 31.103 30.300 -0.083 0.000 1.238 26 R HN 0.750 nan 8.270 nan 0.000 0.459 27 K N 2.365 122.542 120.400 -0.373 0.000 6.568 27 K HA -0.176 4.144 4.320 0.000 0.000 0.743 27 K C -1.040 175.465 176.600 -0.158 0.000 1.943 27 K CA 1.058 57.184 56.287 -0.267 0.000 1.677 27 K CB -0.955 31.483 32.500 -0.103 0.000 1.940 27 K HN 1.051 nan 8.250 nan 0.000 0.318 28 H N 2.502 121.611 119.070 0.064 0.000 2.343 28 H HA 0.231 4.788 4.556 0.000 0.000 0.322 28 H C -1.352 173.995 175.328 0.032 0.000 1.194 28 H CA 0.656 56.737 56.048 0.055 0.000 1.780 28 H CB -0.540 29.242 29.762 0.033 0.000 1.521 28 H HN 0.596 nan 8.280 nan 0.000 0.638 29 P HA 0.164 nan 4.420 nan 0.000 0.266 29 P C 0.099 177.431 177.300 0.053 0.000 1.186 29 P CA 1.027 64.173 63.100 0.077 0.000 0.767 29 P CB 0.663 32.397 31.700 0.057 0.000 0.820 30 G N 0.632 109.454 108.800 0.036 0.000 2.697 30 G HA2 0.347 4.307 3.960 0.000 0.000 0.684 30 G HA3 0.347 4.307 3.960 0.000 0.000 0.684 30 G C -0.088 174.821 174.900 0.014 0.000 1.274 30 G CA -0.432 44.686 45.100 0.030 0.000 0.806 30 G HN 0.659 nan 8.290 nan 0.000 0.644 31 G N 0.490 109.292 108.800 0.003 0.000 2.464 31 G HA2 0.576 4.536 3.960 0.000 0.000 0.231 31 G HA3 0.576 4.536 3.960 0.000 0.000 0.231 31 G C 0.425 175.319 174.900 -0.010 0.000 1.267 31 G CA 0.802 45.897 45.100 -0.008 0.000 0.863 31 G HN 1.515 nan 8.290 nan 0.000 0.559 32 R N 0.923 121.412 120.500 -0.019 0.000 2.663 32 R HA 0.775 5.115 4.340 0.000 0.000 0.267 32 R C -0.253 176.025 176.300 -0.037 0.000 1.038 32 R CA -0.426 55.660 56.100 -0.024 0.000 0.886 32 R CB 1.248 31.537 30.300 -0.018 0.000 1.249 32 R HN 1.516 nan 8.270 nan 0.000 0.463 33 G N 0.168 108.936 108.800 -0.053 0.000 2.336 33 G HA2 0.147 4.107 3.960 0.000 0.000 0.286 33 G HA3 0.147 4.107 3.960 0.000 0.000 0.286 33 G C -0.627 174.201 174.900 -0.119 0.000 1.269 33 G CA -0.135 44.921 45.100 -0.073 0.000 0.873 33 G HN 0.616 nan 8.290 nan 0.000 0.494 34 N N -0.729 117.892 118.700 -0.131 0.000 2.886 34 N HA -0.241 4.499 4.740 0.000 0.000 0.223 34 N C 1.267 176.681 175.510 -0.160 0.000 0.828 34 N CA 2.678 55.617 53.050 -0.185 0.000 1.180 34 N CB -1.188 37.098 38.487 -0.334 0.000 0.972 34 N HN 2.628 nan 8.380 nan 0.000 0.616 35 A N -0.866 121.883 122.820 -0.118 0.000 6.641 35 A HA -0.057 4.263 4.320 0.000 0.000 0.244 35 A C 1.341 178.948 177.584 0.038 0.000 2.164 35 A CA 1.839 53.855 52.037 -0.036 0.000 0.704 35 A CB -1.487 17.505 19.000 -0.013 0.000 0.982 35 A HN 1.016 nan 8.150 nan 0.000 0.376 36 G N -1.258 107.610 108.800 0.113 0.000 2.920 36 G HA2 0.418 4.378 3.960 0.000 0.000 0.208 36 G HA3 0.418 4.378 3.960 0.000 0.000 0.208 36 G C 1.118 176.111 174.900 0.155 0.000 1.159 36 G CA 1.519 46.731 45.100 0.187 0.000 0.784 36 G HN 1.764 nan 8.290 nan 0.000 0.535 37 G N 0.502 109.362 108.800 0.101 0.000 2.680 37 G HA2 0.257 4.217 3.960 0.000 0.000 0.224 37 G HA3 0.257 4.217 3.960 0.000 0.000 0.224 37 G C 0.633 175.583 174.900 0.083 0.000 1.454 37 G CA -0.116 45.028 45.100 0.073 0.000 0.900 37 G HN 0.273 nan 8.290 nan 0.000 0.570 38 M N 1.567 121.187 119.600 0.033 0.000 2.557 38 M HA 0.439 4.919 4.480 0.000 0.000 0.328 38 M C -0.213 176.097 176.300 0.016 0.000 1.423 38 M CA -0.222 55.092 55.300 0.022 0.000 1.418 38 M CB -0.913 31.680 32.600 -0.012 0.000 1.381 38 M HN 0.571 nan 8.290 nan 0.000 0.467 39 H N 0.644 119.692 119.070 -0.037 0.000 4.258 39 H HA 0.455 5.011 4.556 0.000 0.000 0.430 39 H C -0.551 174.714 175.328 -0.105 0.000 1.305 39 H CA -1.033 54.964 56.048 -0.084 0.000 0.912 39 H CB 1.062 30.811 29.762 -0.021 0.000 0.937 39 H HN 0.497 nan 8.280 nan 0.000 0.783 40 H N 0.339 119.566 119.070 0.262 0.000 2.551 40 H HA 0.224 4.780 4.556 0.000 0.000 0.358 40 H C -0.467 174.947 175.328 0.144 0.000 1.151 40 H CA 0.432 56.569 56.048 0.148 0.000 1.374 40 H CB 0.732 30.537 29.762 0.072 0.000 1.473 40 H HN 0.479 nan 8.280 nan 0.000 0.574 41 H N 1.496 120.665 119.070 0.164 0.000 3.094 41 H HA 0.234 4.790 4.556 0.000 0.000 0.346 41 H C -0.909 174.500 175.328 0.135 0.000 1.238 41 H CA -0.649 55.519 56.048 0.199 0.000 1.209 41 H CB 1.577 31.401 29.762 0.104 0.000 1.911 41 H HN 0.657 nan 8.280 nan 0.000 0.540 42 R N 3.914 124.137 120.500 -0.462 0.000 2.360 42 R HA 0.363 4.703 4.340 0.000 0.000 0.318 42 R C -0.152 176.017 176.300 -0.218 0.000 0.950 42 R CA -0.768 55.206 56.100 -0.212 0.000 0.837 42 R CB 1.997 32.212 30.300 -0.143 0.000 1.165 42 R HN 0.381 nan 8.270 nan 0.000 0.458 43 I N 4.218 124.841 120.570 0.088 0.000 2.474 43 I HA 0.226 4.397 4.170 0.000 0.000 0.287 43 I C -0.837 175.372 176.117 0.153 0.000 1.048 43 I CA -0.513 60.920 61.300 0.221 0.000 1.383 43 I CB 0.751 38.925 38.000 0.290 0.000 1.412 43 I HN 0.419 nan 8.210 nan 0.000 0.531 44 L N 8.881 130.205 121.223 0.170 0.000 2.438 44 L HA 0.539 4.879 4.340 0.000 0.000 0.270 44 L C -2.055 174.863 176.870 0.081 0.000 0.972 44 L CA -0.329 54.558 54.840 0.079 0.000 0.831 44 L CB 1.620 43.663 42.059 -0.027 0.000 1.273 44 L HN 0.578 nan 8.230 nan 0.000 0.405 45 F N 2.904 122.819 119.950 -0.058 0.000 2.561 45 F HA 0.369 4.897 4.527 0.000 0.000 0.313 45 F C 0.389 176.111 175.800 -0.131 0.000 1.126 45 F CA -0.693 57.256 58.000 -0.085 0.000 0.918 45 F CB 2.198 41.137 39.000 -0.102 0.000 1.199 45 F HN 0.425 nan 8.300 nan 0.000 0.444 46 D N 3.071 123.471 120.400 0.000 0.000 2.414 46 D HA 0.037 4.677 4.640 0.000 0.000 0.242 46 D C 0.798 177.049 176.300 -0.082 0.000 1.129 46 D CA 0.111 54.107 54.000 -0.006 0.000 0.885 46 D CB 1.453 42.331 40.800 0.131 0.000 1.198 46 D HN 0.516 nan 8.370 nan 0.000 0.437 47 K N 1.771 122.138 120.400 -0.056 0.000 2.442 47 K HA -0.212 4.108 4.320 0.000 0.000 0.198 47 K C 1.760 178.346 176.600 -0.024 0.000 1.044 47 K CA 0.997 57.198 56.287 -0.142 0.000 0.948 47 K CB -0.648 31.782 32.500 -0.118 0.000 0.762 47 K HN 0.580 nan 8.250 nan 0.000 0.472 48 Y N 0.413 120.689 120.300 -0.040 0.000 2.181 48 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 48 Y C 2.439 178.334 175.900 -0.009 0.000 1.146 48 Y CA 1.537 59.650 58.100 0.021 0.000 1.164 48 Y CB -1.013 37.480 38.460 0.056 0.000 0.982 48 Y HN 0.350 nan 8.280 nan 0.000 0.515 49 H N 1.708 120.321 119.070 -0.762 0.000 2.353 49 H HA -0.044 4.512 4.556 0.000 0.000 0.300 49 H C -0.872 174.247 175.328 -0.348 0.000 1.090 49 H CA 1.626 57.243 56.048 -0.718 0.000 1.327 49 H CB -1.122 28.220 29.762 -0.699 0.000 1.383 49 H HN 0.286 nan 8.280 nan 0.000 0.508 50 P HA -0.073 nan 4.420 nan 0.000 0.216 50 P C 1.705 179.025 177.300 0.034 0.000 1.150 50 P CA 2.019 64.890 63.100 -0.383 0.000 0.837 50 P CB -0.639 30.782 31.700 -0.465 0.000 0.786 51 G N -1.905 106.953 108.800 0.097 0.000 2.471 51 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 51 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 51 G C 1.143 176.191 174.900 0.247 0.000 1.125 51 G CA 0.332 45.553 45.100 0.200 0.000 0.775 51 G HN 0.162 nan 8.290 nan 0.000 0.548 52 Y N 0.191 120.471 120.300 -0.034 0.000 2.145 52 Y HA 0.033 4.583 4.550 0.000 0.000 0.286 52 Y C 1.491 177.552 175.900 0.268 0.000 1.145 52 Y CA 0.260 58.333 58.100 -0.045 0.000 1.148 52 Y CB -0.326 37.808 38.460 -0.542 0.000 0.981 52 Y HN 0.177 nan 8.280 nan 0.000 0.507 53 F N -0.712 119.435 119.950 0.329 0.000 2.850 53 F HA 0.405 4.933 4.527 0.000 0.000 0.306 53 F C 1.617 177.537 175.800 0.200 0.000 1.162 53 F CA -0.791 57.368 58.000 0.265 0.000 1.327 53 F CB -0.650 38.548 39.000 0.330 0.000 0.953 53 F HN -0.085 nan 8.300 nan 0.000 0.507 54 G N 0.326 109.326 108.800 0.334 0.000 2.424 54 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 54 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 54 G C 1.789 176.812 174.900 0.205 0.000 1.202 54 G CA 0.349 45.585 45.100 0.226 0.000 0.793 54 G HN 0.287 nan 8.290 nan 0.000 0.534 55 K N 0.362 120.873 120.400 0.186 0.000 2.147 55 K HA -0.049 4.272 4.320 0.000 0.000 0.205 55 K C 2.348 179.018 176.600 0.117 0.000 1.049 55 K CA 1.539 57.907 56.287 0.134 0.000 0.936 55 K CB -0.102 32.462 32.500 0.108 0.000 0.722 55 K HN 0.319 nan 8.250 nan 0.000 0.446 56 V N -2.810 117.190 119.914 0.144 0.000 3.649 56 V HA 0.249 4.369 4.120 0.000 0.000 0.275 56 V C 1.242 177.368 176.094 0.054 0.000 1.281 56 V CA 0.570 62.905 62.300 0.059 0.000 1.143 56 V CB 0.313 32.129 31.823 -0.012 0.000 0.892 56 V HN 0.200 nan 8.190 nan 0.000 0.441 57 G N 0.487 109.384 108.800 0.163 0.000 3.530 57 G HA2 0.281 4.241 3.960 0.000 0.000 0.269 57 G HA3 0.281 4.241 3.960 0.000 0.000 0.269 57 G C 0.612 175.540 174.900 0.047 0.000 1.314 57 G CA -0.410 44.818 45.100 0.215 0.000 1.441 57 G HN 0.462 nan 8.290 nan 0.000 0.595 58 M N 0.449 120.018 119.600 -0.052 0.000 2.915 58 M HA 0.162 4.642 4.480 0.000 0.000 0.206 58 M C 1.463 177.589 176.300 -0.290 0.000 1.271 58 M CA 0.155 55.374 55.300 -0.134 0.000 1.122 58 M CB 0.174 32.730 32.600 -0.074 0.000 1.655 58 M HN 0.072 nan 8.290 nan 0.000 0.434 59 R N -0.956 119.287 120.500 -0.428 0.000 2.404 59 R HA 0.190 4.530 4.340 0.000 0.000 0.237 59 R C -0.491 175.372 176.300 -0.729 0.000 0.907 59 R CA 0.301 56.052 56.100 -0.580 0.000 1.063 59 R CB 0.265 30.211 30.300 -0.590 0.000 1.134 59 R HN 0.327 nan 8.270 nan 0.000 0.529 60 Y N 0.174 120.348 120.300 -0.210 0.000 2.328 60 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 60 Y C 0.245 175.983 175.900 -0.271 0.000 1.008 60 Y CA -1.066 56.940 58.100 -0.157 0.000 1.129 60 Y CB 0.653 39.070 38.460 -0.073 0.000 1.185 60 Y HN -0.226 nan 8.280 nan 0.000 0.476 61 F N 3.101 123.002 119.950 -0.082 0.000 2.538 61 F HA 0.091 4.618 4.527 0.000 0.000 0.371 61 F C 0.860 176.512 175.800 -0.246 0.000 1.087 61 F CA -0.461 57.372 58.000 -0.279 0.000 1.250 61 F CB 0.165 39.046 39.000 -0.198 0.000 1.110 61 F HN 0.569 nan 8.300 nan 0.000 0.570 62 H N 1.195 120.370 119.070 0.175 0.000 2.607 62 H HA 0.624 5.180 4.556 0.000 0.000 0.367 62 H C 0.373 175.770 175.328 0.116 0.000 1.181 62 H CA -0.860 55.251 56.048 0.105 0.000 1.402 62 H CB 0.935 30.734 29.762 0.061 0.000 1.474 62 H HN 0.680 nan 8.280 nan 0.000 0.596 63 R N 0.529 121.144 120.500 0.192 0.000 3.444 63 R HA 0.302 4.642 4.340 0.000 0.000 0.100 63 R C 1.366 177.710 176.300 0.074 0.000 1.023 63 R CA -0.204 55.963 56.100 0.111 0.000 0.802 63 R CB 0.059 30.386 30.300 0.046 0.000 0.789 63 R HN 0.530 nan 8.270 nan 0.000 0.369 64 L N 1.450 122.695 121.223 0.036 0.000 2.102 64 L HA 0.310 4.650 4.340 0.000 0.000 0.202 64 L C 1.397 178.279 176.870 0.020 0.000 1.076 64 L CA 0.810 55.663 54.840 0.021 0.000 0.761 64 L CB -0.463 41.600 42.059 0.006 0.000 0.921 64 L HN 0.468 nan 8.230 nan 0.000 0.444 65 S N 0.826 116.535 115.700 0.017 0.000 2.573 65 S HA 0.339 4.809 4.470 0.000 0.000 0.277 65 S C 0.602 175.216 174.600 0.023 0.000 1.346 65 S CA 0.309 58.517 58.200 0.013 0.000 1.034 65 S CB -0.512 nan 63.200 nan 0.000 0.879 65 S HN 0.394 nan 8.310 nan 0.000 0.528 66 N N -0.152 118.553 118.700 0.009 0.000 2.206 66 N HA 0.360 5.100 4.740 0.000 0.000 0.226 66 N C 1.650 177.151 175.510 -0.015 0.000 1.272 66 N CA 1.155 54.200 53.050 -0.008 0.000 0.863 66 N CB -0.498 nan 38.487 nan 0.000 1.092 66 N HN 1.287 nan 8.380 nan 0.000 0.440 67 R N -0.862 119.583 120.500 -0.091 0.000 2.127 67 R HA 0.061 4.401 4.340 0.000 0.000 0.238 67 R C 2.712 178.986 176.300 -0.043 0.000 1.134 67 R CA 2.792 58.762 56.100 -0.217 0.000 0.975 67 R CB -1.999 nan 30.300 nan 0.000 0.865 67 R HN 1.461 nan 8.270 nan 0.000 0.447 68 F N 0.388 120.335 119.950 -0.005 0.000 2.171 68 F HA 0.122 4.650 4.527 0.000 0.000 0.300 68 F C 1.878 177.712 175.800 0.058 0.000 1.090 68 F CA 1.159 59.184 58.000 0.042 0.000 1.293 68 F CB -1.424 nan 39.000 nan 0.000 1.013 68 F HN 1.008 nan 8.300 nan 0.000 0.486 69 H N -0.922 118.172 119.070 0.040 0.000 2.911 69 H HA 0.587 5.143 4.556 0.000 0.000 0.273 69 H C 0.055 175.387 175.328 0.007 0.000 1.157 69 H CA -0.967 55.087 56.048 0.011 0.000 1.402 69 H CB -0.235 nan 29.762 nan 0.000 1.463 69 H HN 1.262 nan 8.280 nan 0.000 0.475 70 C N 5.457 124.727 119.300 -0.050 0.000 2.351 70 C HA 0.729 5.189 4.460 0.000 0.000 0.326 70 C C -1.956 172.914 174.990 -0.201 0.000 1.272 70 C CA -2.182 56.805 59.018 -0.052 0.000 1.650 70 C CB 1.636 nan 27.740 nan 0.000 2.257 70 C HN 0.705 nan 8.230 nan 0.000 0.505 71 P HA 0.372 nan 4.420 nan 0.000 0.262 71 P C -0.394 176.792 177.300 -0.189 0.000 1.199 71 P CA 1.030 64.016 63.100 -0.189 0.000 0.763 71 P CB 0.683 32.335 31.700 -0.081 0.000 0.790 72 A N 3.998 126.611 122.820 -0.345 0.000 2.408 72 A HA 0.464 4.784 4.320 0.000 0.000 0.295 72 A C -0.671 176.776 177.584 -0.229 0.000 1.040 72 A CA -0.685 51.167 52.037 -0.309 0.000 0.707 72 A CB 1.378 20.051 19.000 -0.546 0.000 1.235 72 A HN 0.266 nan 8.150 nan 0.000 0.418 73 V N 2.969 122.796 119.914 -0.146 0.000 2.455 73 V HA 0.087 4.208 4.120 0.000 0.000 0.273 73 V C 1.341 177.325 176.094 -0.183 0.000 1.045 73 V CA 0.044 62.268 62.300 -0.127 0.000 0.976 73 V CB 0.718 32.511 31.823 -0.049 0.000 0.993 73 V HN 1.001 nan 8.190 nan 0.000 0.475 74 N N 4.126 122.673 118.700 -0.255 0.000 2.409 74 N HA -0.085 4.655 4.740 0.000 0.000 0.179 74 N C 1.411 176.798 175.510 -0.205 0.000 1.032 74 N CA 0.692 53.554 53.050 -0.313 0.000 0.898 74 N CB 0.093 38.270 38.487 -0.516 0.000 0.971 74 N HN 0.516 nan 8.380 nan 0.000 0.441 75 V N 1.176 121.024 119.914 -0.111 0.000 2.392 75 V HA -0.163 3.957 4.120 0.000 0.000 0.249 75 V C 1.263 177.328 176.094 -0.049 0.000 1.059 75 V CA 1.693 63.964 62.300 -0.049 0.000 1.051 75 V CB -0.498 31.321 31.823 -0.008 0.000 0.658 75 V HN 0.505 nan 8.190 nan 0.000 0.455 76 E N 0.013 120.191 120.200 -0.036 0.000 2.423 76 E HA 0.089 4.440 4.350 0.000 0.000 0.198 76 E C 1.464 178.092 176.600 0.048 0.000 1.038 76 E CA -0.053 56.366 56.400 0.032 0.000 1.011 76 E CB 0.203 29.960 29.700 0.095 0.000 1.118 76 E HN 0.504 nan 8.360 nan 0.000 0.451 77 R N 0.519 120.928 120.500 -0.153 0.000 2.521 77 R HA 0.299 4.639 4.340 0.000 0.000 0.289 77 R C -0.094 175.839 176.300 -0.613 0.000 0.936 77 R CA -0.050 55.883 56.100 -0.278 0.000 1.089 77 R CB 0.665 30.703 30.300 -0.436 0.000 1.348 77 R HN 0.077 nan 8.270 nan 0.000 0.536 78 L N 2.643 123.564 121.223 -0.503 0.000 2.262 78 L HA 0.341 4.682 4.340 0.000 0.000 0.288 78 L C -0.435 176.224 176.870 -0.352 0.000 1.035 78 L CA -0.850 53.612 54.840 -0.630 0.000 0.820 78 L CB 0.789 42.654 42.059 -0.323 0.000 1.204 78 L HN -0.020 nan 8.230 nan 0.000 0.424 79 W N 2.902 124.147 121.300 -0.091 0.000 2.381 79 W HA 0.049 4.709 4.660 0.000 0.000 0.321 79 W C 1.270 177.821 176.519 0.052 0.000 1.407 79 W CA -0.229 57.116 57.345 0.000 0.000 1.274 79 W CB 0.198 29.667 29.460 0.015 0.000 1.310 79 W HN 0.745 nan 8.180 nan 0.000 0.551 80 S N 1.597 117.429 115.700 0.219 0.000 3.391 80 S HA -0.285 4.185 4.470 0.000 0.000 0.283 80 S C 1.253 175.928 174.600 0.126 0.000 1.272 80 S CA 0.892 59.179 58.200 0.145 0.000 0.912 80 S CB -1.364 61.909 63.200 0.121 0.000 1.109 80 S HN 0.531 nan 8.310 nan 0.000 0.648 81 M N 1.052 120.714 119.600 0.104 0.000 2.117 81 M HA 0.067 4.547 4.480 0.000 0.000 0.262 81 M C 1.657 178.006 176.300 0.083 0.000 1.065 81 M CA 2.557 57.910 55.300 0.087 0.000 1.114 81 M CB -0.652 31.973 32.600 0.042 0.000 1.361 81 M HN 0.294 nan 8.290 nan 0.000 0.408 82 V N 1.779 121.735 119.914 0.070 0.000 2.343 82 V HA -0.144 3.976 4.120 0.000 0.000 0.247 82 V C -0.529 175.602 176.094 0.062 0.000 1.051 82 V CA 2.092 64.428 62.300 0.060 0.000 1.036 82 V CB -2.264 29.591 31.823 0.053 0.000 0.654 82 V HN 0.448 nan 8.190 nan 0.000 0.451 83 P HA 0.112 nan 4.420 nan 0.000 0.245 83 P C 0.222 177.575 177.300 0.089 0.000 1.212 83 P CA 0.736 63.872 63.100 0.060 0.000 0.774 83 P CB 0.046 31.769 31.700 0.038 0.000 0.999 84 A N 0.742 123.633 122.820 0.117 0.000 2.304 84 A HA 0.211 4.531 4.320 0.000 0.000 0.301 84 A C 1.564 179.219 177.584 0.117 0.000 1.132 84 A CA -0.503 51.634 52.037 0.167 0.000 0.819 84 A CB 0.702 19.839 19.000 0.229 0.000 1.094 84 A HN -0.014 nan 8.150 nan 0.000 0.492 85 E N 0.940 121.206 120.200 0.110 0.000 2.077 85 E HA 0.032 4.382 4.350 0.000 0.000 0.193 85 E C 0.447 177.082 176.600 0.059 0.000 0.989 85 E CA 1.580 58.023 56.400 0.073 0.000 0.800 85 E CB 0.070 29.807 29.700 0.062 0.000 0.746 85 E HN 0.862 nan 8.360 nan 0.000 0.452 86 A N -0.767 122.090 122.820 0.061 0.000 2.612 86 A HA 0.613 4.933 4.320 0.000 0.000 0.293 86 A C -0.453 177.170 177.584 0.065 0.000 1.075 86 A CA -0.193 51.877 52.037 0.054 0.000 0.680 86 A CB 1.572 20.593 19.000 0.034 0.000 1.279 86 A HN 0.125 nan 8.150 nan 0.000 0.411 87 G N 0.150 108.994 108.800 0.073 0.000 2.384 87 G HA2 0.714 4.674 3.960 0.000 0.000 0.316 87 G HA3 0.714 4.674 3.960 0.000 0.000 0.316 87 G C -0.226 174.734 174.900 0.100 0.000 1.160 87 G CA 0.388 45.544 45.100 0.092 0.000 0.936 87 G HN 1.596 nan 8.290 nan 0.000 0.455 88 A N 1.808 124.665 122.820 0.060 0.000 2.337 88 A HA 0.899 5.219 4.320 0.000 0.000 0.329 88 A C 0.384 177.907 177.584 -0.102 0.000 1.146 88 A CA -0.291 51.724 52.037 -0.037 0.000 0.800 88 A CB 1.658 20.621 19.000 -0.061 0.000 1.220 88 A HN 1.240 nan 8.150 nan 0.000 0.472 89 G N 0.576 109.104 108.800 -0.453 0.000 2.335 89 G HA2 0.628 4.588 3.960 0.000 0.000 0.314 89 G HA3 0.628 4.588 3.960 0.000 0.000 0.314 89 G C -0.058 174.623 174.900 -0.365 0.000 1.129 89 G CA 0.359 45.130 45.100 -0.548 0.000 0.912 89 G HN 1.272 nan 8.290 nan 0.000 0.443 90 A N 1.539 124.260 122.820 -0.164 0.000 2.294 90 A HA 0.787 5.107 4.320 0.000 0.000 0.330 90 A C 1.163 178.708 177.584 -0.066 0.000 1.133 90 A CA -0.075 51.896 52.037 -0.109 0.000 0.836 90 A CB 1.593 20.554 19.000 -0.065 0.000 1.190 90 A HN 1.182 nan 8.150 nan 0.000 0.492 91 G N -0.311 108.466 108.800 -0.039 0.000 3.126 91 G HA2 0.170 4.130 3.960 0.000 0.000 0.224 91 G HA3 0.170 4.130 3.960 0.000 0.000 0.224 91 G C 0.591 175.505 174.900 0.025 0.000 1.142 91 G CA -0.078 45.014 45.100 -0.014 0.000 0.759 91 G HN 0.697 nan 8.290 nan 0.000 0.550 92 K N 1.277 121.707 120.400 0.050 0.000 2.436 92 K HA 0.416 4.736 4.320 0.000 0.000 0.275 92 K C 0.802 177.419 176.600 0.028 0.000 0.999 92 K CA 0.340 56.649 56.287 0.037 0.000 0.980 92 K CB 0.232 32.758 32.500 0.043 0.000 0.919 92 K HN 0.565 nan 8.250 nan 0.000 0.484 93 A N 3.022 125.782 122.820 -0.101 0.000 4.207 93 A HA -0.125 4.195 4.320 0.000 0.000 0.604 93 A C -2.472 175.093 177.584 -0.032 0.000 0.810 93 A CA -0.198 51.729 52.037 -0.184 0.000 0.449 93 A CB -1.745 16.916 19.000 -0.566 0.000 3.445 93 A HN 0.647 nan 8.150 nan 0.000 0.518 94 P HA 0.545 nan 4.420 nan 0.000 0.274 94 P C -0.597 176.772 177.300 0.115 0.000 1.256 94 P CA -0.342 62.790 63.100 0.053 0.000 0.795 94 P CB 0.673 32.397 31.700 0.040 0.000 1.038 95 V N 1.747 121.726 119.914 0.109 0.000 2.604 95 V HA 0.344 4.464 4.120 0.000 0.000 0.305 95 V C 0.207 176.361 176.094 0.100 0.000 1.043 95 V CA -0.235 62.145 62.300 0.134 0.000 0.888 95 V CB 1.688 33.606 31.823 0.157 0.000 0.995 95 V HN 0.387 nan 8.190 nan 0.000 0.429 96 I N 4.037 124.665 120.570 0.097 0.000 2.931 96 I HA 0.587 4.757 4.170 0.000 0.000 0.322 96 I C -0.902 175.254 176.117 0.066 0.000 1.446 96 I CA 0.355 61.697 61.300 0.070 0.000 0.825 96 I CB 0.290 38.325 38.000 0.059 0.000 2.195 96 I HN 0.734 nan 8.210 nan 0.000 0.608 97 D N 1.246 121.686 120.400 0.068 0.000 2.615 97 D HA 0.472 5.112 4.640 0.000 0.000 0.267 97 D C -0.824 175.499 176.300 0.039 0.000 1.236 97 D CA -0.276 53.757 54.000 0.055 0.000 0.839 97 D CB 2.309 43.154 40.800 0.074 0.000 1.380 97 D HN -0.181 nan 8.370 nan 0.000 0.433 98 V N 1.101 121.021 119.914 0.010 0.000 2.909 98 V HA 0.240 4.360 4.120 0.000 0.000 0.362 98 V C 1.033 177.100 176.094 -0.044 0.000 1.356 98 V CA -0.367 61.932 62.300 -0.003 0.000 1.195 98 V CB 0.145 31.970 31.823 0.003 0.000 1.256 98 V HN 0.681 nan 8.190 nan 0.000 0.567 99 T N 1.740 116.239 114.554 -0.093 0.000 2.701 99 T HA 0.005 4.355 4.350 0.000 0.000 0.354 99 T C 0.156 174.701 174.700 -0.258 0.000 1.085 99 T CA 0.927 62.869 62.100 -0.265 0.000 1.094 99 T CB 0.342 68.923 68.868 -0.478 0.000 1.010 99 T HN 0.696 nan 8.240 nan 0.000 0.548 100 Q N 1.905 121.462 119.800 -0.405 0.000 2.695 100 Q HA 0.331 4.671 4.340 0.000 0.000 0.246 100 Q C -1.461 174.320 176.000 -0.366 0.000 0.961 100 Q CA -0.359 55.287 55.803 -0.263 0.000 0.708 100 Q CB 0.957 29.608 28.738 -0.146 0.000 1.282 100 Q HN 0.459 nan 8.270 nan 0.000 0.482 101 F N 0.964 120.833 119.950 -0.135 0.000 2.411 101 F HA 0.502 5.029 4.527 0.000 0.000 0.350 101 F C 1.102 176.664 175.800 -0.396 0.000 1.114 101 F CA -0.420 57.365 58.000 -0.358 0.000 1.135 101 F CB 1.461 40.156 39.000 -0.509 0.000 1.120 101 F HN 0.451 nan 8.300 nan 0.000 0.495 102 G N 3.696 112.359 108.800 -0.229 0.000 2.322 102 G HA2 0.485 4.446 3.960 0.000 0.000 0.309 102 G HA3 0.485 4.446 3.960 0.000 0.000 0.309 102 G C -1.665 173.080 174.900 -0.259 0.000 1.121 102 G CA -0.153 44.851 45.100 -0.161 0.000 0.886 102 G HN 0.497 nan 8.290 nan 0.000 0.447 103 Y N 0.104 120.423 120.300 0.031 0.000 2.634 103 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 103 Y C 1.285 177.187 175.900 0.003 0.000 1.058 103 Y CA -0.901 57.200 58.100 0.002 0.000 1.081 103 Y CB 2.314 40.768 38.460 -0.010 0.000 1.295 103 Y HN 0.423 nan 8.280 nan 0.000 0.487 104 T N -0.311 114.360 114.554 0.194 0.000 3.040 104 T HA 0.166 4.516 4.350 0.000 0.000 0.250 104 T C -0.125 174.614 174.700 0.064 0.000 1.058 104 T CA 0.336 62.496 62.100 0.101 0.000 0.988 104 T CB -0.059 68.853 68.868 0.072 0.000 0.993 104 T HN 0.343 nan 8.240 nan 0.000 0.519 105 K N 0.798 121.224 120.400 0.042 0.000 2.587 105 K HA 0.571 4.891 4.320 0.000 0.000 0.276 105 K C -2.328 174.160 176.600 -0.187 0.000 0.956 105 K CA -0.611 55.651 56.287 -0.042 0.000 0.857 105 K CB 1.436 33.908 32.500 -0.046 0.000 1.431 105 K HN -0.155 nan 8.250 nan 0.000 0.420 106 V N 3.317 123.102 119.914 -0.216 0.000 2.888 106 V HA 0.479 4.599 4.120 0.000 0.000 0.309 106 V C -0.345 175.617 176.094 -0.220 0.000 1.114 106 V CA -1.075 61.000 62.300 -0.375 0.000 0.940 106 V CB 1.819 33.461 31.823 -0.302 0.000 1.021 106 V HN 0.708 nan 8.190 nan 0.000 0.426 107 L N 2.082 123.174 121.223 -0.219 0.000 2.452 107 L HA 0.327 4.667 4.340 0.000 0.000 0.267 107 L C 1.808 178.625 176.870 -0.088 0.000 1.188 107 L CA 0.578 55.341 54.840 -0.128 0.000 0.821 107 L CB 0.488 42.477 42.059 -0.118 0.000 1.102 107 L HN 0.920 nan 8.230 nan 0.000 0.470 108 G N 1.243 110.010 108.800 -0.055 0.000 2.408 108 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 108 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 108 G C 1.149 176.034 174.900 -0.024 0.000 1.150 108 G CA 0.300 45.381 45.100 -0.033 0.000 0.776 108 G HN 0.645 nan 8.290 nan 0.000 0.542 109 K N 0.652 121.035 120.400 -0.028 0.000 2.446 109 K HA 0.217 4.538 4.320 0.000 0.000 0.203 109 K C 2.036 178.620 176.600 -0.026 0.000 1.027 109 K CA 0.219 56.494 56.287 -0.020 0.000 1.166 109 K CB 0.847 33.337 32.500 -0.017 0.000 0.869 109 K HN 0.233 nan 8.250 nan 0.000 0.504 110 G N 1.682 110.452 108.800 -0.050 0.000 2.510 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.212 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.212 110 G C 1.576 176.456 174.900 -0.032 0.000 1.151 110 G CA 0.102 45.161 45.100 -0.068 0.000 0.817 110 G HN 0.283 nan 8.290 nan 0.000 0.534 111 M N -0.096 119.494 119.600 -0.016 0.000 2.175 111 M HA 0.235 4.715 4.480 0.000 0.000 0.264 111 M C 2.331 178.659 176.300 0.046 0.000 1.063 111 M CA 1.422 56.745 55.300 0.039 0.000 1.119 111 M CB -0.424 32.202 32.600 0.042 0.000 1.377 111 M HN 0.098 nan 8.290 nan 0.000 0.415 112 L N 0.792 122.030 121.223 0.024 0.000 2.027 112 L HA 0.028 4.368 4.340 0.000 0.000 0.206 112 L C -0.620 176.269 176.870 0.032 0.000 1.074 112 L CA 1.478 56.333 54.840 0.024 0.000 0.745 112 L CB -1.148 40.918 42.059 0.012 0.000 0.898 112 L HN 0.175 nan 8.230 nan 0.000 0.433 113 P HA -0.054 nan 4.420 nan 0.000 0.220 113 P C -2.001 175.336 177.300 0.062 0.000 1.148 113 P CA 1.116 64.241 63.100 0.041 0.000 0.803 113 P CB -0.546 31.176 31.700 0.037 0.000 0.782 114 P HA 0.113 nan 4.420 nan 0.000 0.240 114 P C 0.692 178.045 177.300 0.088 0.000 1.854 114 P CA 0.037 63.199 63.100 0.105 0.000 1.081 114 P CB -0.301 31.501 31.700 0.171 0.000 1.646 115 E N 0.626 120.864 120.200 0.062 0.000 2.209 115 E HA -0.163 4.187 4.350 0.000 0.000 0.196 115 E C 0.174 176.799 176.600 0.043 0.000 0.993 115 E CA 0.430 56.858 56.400 0.048 0.000 0.819 115 E CB -0.478 29.243 29.700 0.035 0.000 0.745 115 E HN 0.349 nan 8.360 nan 0.000 0.477 116 R N 2.716 123.244 120.500 0.045 0.000 2.474 116 R HA 0.132 4.472 4.340 0.000 0.000 0.339 116 R C -2.206 174.114 176.300 0.033 0.000 1.033 116 R CA -1.498 54.624 56.100 0.038 0.000 0.997 116 R CB -0.584 29.742 30.300 0.043 0.000 0.963 116 R HN 0.039 nan 8.270 nan 0.000 0.438 117 P HA -0.188 nan 4.420 nan 0.000 0.252 117 P C -0.486 176.824 177.300 0.016 0.000 1.126 117 P CA 1.125 64.236 63.100 0.019 0.000 0.777 117 P CB 0.199 31.907 31.700 0.013 0.000 0.711 118 I N 3.022 123.605 120.570 0.022 0.000 3.042 118 I HA 0.445 4.615 4.170 0.000 0.000 0.310 118 I C -1.053 175.075 176.117 0.018 0.000 1.117 118 I CA -1.220 60.093 61.300 0.021 0.000 1.003 118 I CB 2.356 40.391 38.000 0.058 0.000 1.228 118 I HN -0.169 nan 8.210 nan 0.000 0.443 119 V N 6.331 126.249 119.914 0.006 0.000 2.326 119 V HA 0.282 4.402 4.120 0.000 0.000 0.281 119 V C -0.415 175.706 176.094 0.045 0.000 1.015 119 V CA -0.687 61.624 62.300 0.019 0.000 0.823 119 V CB 1.246 33.070 31.823 0.001 0.000 1.009 119 V HN 0.456 nan 8.190 nan 0.000 0.436 120 V N 2.816 122.781 119.914 0.085 0.000 2.432 120 V HA 0.520 4.640 4.120 0.000 0.000 0.271 120 V C -0.024 176.146 176.094 0.126 0.000 1.046 120 V CA -0.642 61.749 62.300 0.153 0.000 0.945 120 V CB 0.789 32.763 31.823 0.250 0.000 0.992 120 V HN 0.859 nan 8.190 nan 0.000 0.471 121 K N 4.203 124.684 120.400 0.136 0.000 2.394 121 K HA 0.729 5.050 4.320 0.000 0.000 0.260 121 K C 0.099 176.773 176.600 0.122 0.000 0.967 121 K CA -0.464 55.877 56.287 0.090 0.000 0.855 121 K CB 1.449 33.970 32.500 0.036 0.000 1.101 121 K HN 0.992 nan 8.250 nan 0.000 0.433 122 A N 4.452 127.330 122.820 0.097 0.000 2.520 122 A HA 0.070 4.390 4.320 0.000 0.000 0.245 122 A C -0.007 177.613 177.584 0.061 0.000 1.072 122 A CA 0.070 52.158 52.037 0.085 0.000 0.761 122 A CB 0.133 19.167 19.000 0.057 0.000 1.004 122 A HN 0.857 nan 8.150 nan 0.000 0.499 123 K N 1.821 122.259 120.400 0.063 0.000 2.138 123 K HA 0.349 4.669 4.320 0.000 0.000 0.251 123 K C 0.881 177.502 176.600 0.036 0.000 1.015 123 K CA -0.492 55.821 56.287 0.043 0.000 0.917 123 K CB 0.332 32.857 32.500 0.042 0.000 1.021 123 K HN 0.641 nan 8.250 nan 0.000 0.485 124 L N 2.304 123.543 121.223 0.027 0.000 2.079 124 L HA -0.179 4.161 4.340 0.000 0.000 0.210 124 L C 2.298 179.182 176.870 0.023 0.000 1.081 124 L CA 1.200 56.054 54.840 0.022 0.000 0.752 124 L CB -0.348 41.722 42.059 0.018 0.000 0.896 124 L HN 0.706 nan 8.230 nan 0.000 0.433 125 I N -1.198 119.388 120.570 0.026 0.000 2.916 125 I HA -0.243 3.927 4.170 0.000 0.000 0.267 125 I C 2.495 178.629 176.117 0.028 0.000 1.263 125 I CA 0.612 61.927 61.300 0.026 0.000 1.471 125 I CB 0.118 38.135 38.000 0.028 0.000 1.089 125 I HN 0.196 nan 8.210 nan 0.000 0.468 126 S N 0.836 116.556 115.700 0.034 0.000 2.399 126 S HA -0.185 4.285 4.470 0.000 0.000 0.231 126 S C 1.857 176.468 174.600 0.019 0.000 1.022 126 S CA 1.195 59.414 58.200 0.032 0.000 0.983 126 S CB -0.061 63.165 63.200 0.043 0.000 0.803 126 S HN 0.472 nan 8.310 nan 0.000 0.480 127 K N 0.095 120.505 120.400 0.018 0.000 1.972 127 K HA -0.096 4.225 4.320 0.000 0.000 0.227 127 K C 1.475 178.080 176.600 0.008 0.000 1.046 127 K CA 1.975 58.270 56.287 0.012 0.000 1.013 127 K CB -0.404 32.103 32.500 0.012 0.000 0.741 127 K HN 0.261 nan 8.250 nan 0.000 0.446 128 V N -0.249 119.669 119.914 0.007 0.000 3.346 128 V HA 0.197 4.317 4.120 0.000 0.000 0.309 128 V C -0.016 176.083 176.094 0.008 0.000 1.457 128 V CA -0.121 62.185 62.300 0.010 0.000 1.069 128 V CB 0.787 32.616 31.823 0.010 0.000 0.944 128 V HN 0.302 nan 8.190 nan 0.000 0.449 129 A N 1.314 124.138 122.820 0.006 0.000 3.030 129 A HA 0.433 4.753 4.320 0.000 0.000 0.273 129 A C 0.247 177.835 177.584 0.007 0.000 1.841 129 A CA 0.669 52.709 52.037 0.006 0.000 1.479 129 A CB -0.500 18.503 19.000 0.004 0.000 1.048 129 A HN 0.354 nan 8.150 nan 0.000 0.612 130 E N 0.691 120.896 120.200 0.008 0.000 2.367 130 E HA 0.393 4.743 4.350 0.000 0.000 0.273 130 E C -1.004 175.601 176.600 0.008 0.000 0.903 130 E CA -0.724 55.681 56.400 0.009 0.000 0.764 130 E CB 1.101 30.808 29.700 0.011 0.000 1.252 130 E HN 0.334 nan 8.360 nan 0.000 0.446 131 K N 2.568 122.972 120.400 0.007 0.000 2.183 131 K HA 0.182 4.502 4.320 0.000 0.000 0.272 131 K C -0.190 176.414 176.600 0.007 0.000 1.113 131 K CA -0.255 56.035 56.287 0.006 0.000 0.949 131 K CB 0.368 32.871 32.500 0.005 0.000 1.365 131 K HN 0.099 nan 8.250 nan 0.000 0.420 132 K N 3.740 124.144 120.400 0.007 0.000 2.449 132 K HA 0.080 4.400 4.320 0.000 0.000 0.237 132 K C 0.053 176.657 176.600 0.006 0.000 1.265 132 K CA 0.006 56.297 56.287 0.007 0.000 1.193 132 K CB -0.367 32.138 32.500 0.009 0.000 1.515 132 K HN 0.547 nan 8.250 nan 0.000 0.259 133 I N 3.185 123.758 120.570 0.005 0.000 3.078 133 I HA -0.058 4.112 4.170 0.000 0.000 0.296 133 I C 0.027 176.147 176.117 0.004 0.000 1.195 133 I CA 0.272 61.575 61.300 0.005 0.000 1.542 133 I CB -0.589 37.414 38.000 0.004 0.000 1.414 133 I HN 0.707 nan 8.210 nan 0.000 0.598 134 K N 2.064 122.466 120.400 0.005 0.000 11.134 134 K HA -0.393 3.927 4.320 0.000 0.000 0.527 134 K C 1.266 177.869 176.600 0.005 0.000 0.391 134 K CA 1.561 57.851 56.287 0.005 0.000 1.928 134 K CB -1.720 30.782 32.500 0.004 0.000 0.781 134 K HN 0.639 nan 8.250 nan 0.000 1.243 135 A N 0.441 123.264 122.820 0.004 0.000 5.389 135 A HA -0.041 4.279 4.320 0.000 0.000 0.356 135 A C 0.431 178.018 177.584 0.005 0.000 1.646 135 A CA 3.296 55.336 52.037 0.004 0.000 0.770 135 A CB -1.646 17.357 19.000 0.004 0.000 1.478 135 A HN 1.882 nan 8.150 nan 0.000 0.424 136 A N -3.065 119.758 122.820 0.005 0.000 2.608 136 A HA 0.838 5.158 4.320 0.000 0.000 0.292 136 A C 0.708 178.296 177.584 0.006 0.000 1.066 136 A CA 0.980 53.020 52.037 0.005 0.000 0.676 136 A CB 0.135 19.138 19.000 0.004 0.000 1.277 136 A HN 3.252 nan 8.150 nan 0.000 0.413 137 G N -0.461 108.343 108.800 0.006 0.000 2.642 137 G HA2 0.397 4.357 3.960 0.000 0.000 0.231 137 G HA3 0.397 4.357 3.960 0.000 0.000 0.231 137 G C 0.980 175.885 174.900 0.009 0.000 1.338 137 G CA 0.311 45.415 45.100 0.007 0.000 0.883 137 G HN 2.459 nan 8.290 nan 0.000 0.570 138 G N -0.671 108.135 108.800 0.010 0.000 2.680 138 G HA2 0.628 4.588 3.960 0.000 0.000 0.274 138 G HA3 0.628 4.588 3.960 0.000 0.000 0.274 138 G C 0.527 175.435 174.900 0.014 0.000 1.292 138 G CA 1.585 46.692 45.100 0.011 0.000 1.007 138 G HN 2.319 nan 8.290 nan 0.000 0.578 139 A N -2.188 120.642 122.820 0.016 0.000 2.524 139 A HA 0.756 5.076 4.320 0.000 0.000 0.286 139 A C -0.934 176.663 177.584 0.021 0.000 1.203 139 A CA -0.485 51.562 52.037 0.018 0.000 0.736 139 A CB 1.515 20.525 19.000 0.016 0.000 1.322 139 A HN 1.122 nan 8.150 nan 0.000 0.424 140 V N 0.836 120.765 119.914 0.024 0.000 2.667 140 V HA 0.439 4.559 4.120 0.000 0.000 0.308 140 V C 0.007 176.118 176.094 0.028 0.000 1.048 140 V CA -0.517 61.800 62.300 0.028 0.000 0.928 140 V CB 1.453 33.295 31.823 0.031 0.000 1.004 140 V HN 0.745 nan 8.190 nan 0.000 0.444 141 L N 3.862 125.103 121.223 0.030 0.000 2.456 141 L HA 0.499 4.839 4.340 0.000 0.000 0.257 141 L C -0.798 176.092 176.870 0.033 0.000 1.162 141 L CA -0.558 54.300 54.840 0.031 0.000 0.808 141 L CB 0.476 42.554 42.059 0.033 0.000 1.136 141 L HN 0.263 nan 8.230 nan 0.000 0.466 142 L N 0.865 122.107 121.223 0.032 0.000 2.436 142 L HA 0.649 4.989 4.340 0.000 0.000 0.268 142 L C -0.249 176.640 176.870 0.033 0.000 0.974 142 L CA 0.002 54.861 54.840 0.032 0.000 0.826 142 L CB 1.566 43.641 42.059 0.026 0.000 1.291 142 L HN 0.741 nan 8.230 nan 0.000 0.406 143 T N 0.703 115.278 114.554 0.036 0.000 2.749 143 T HA 0.784 5.134 4.350 0.000 0.000 0.310 143 T C -0.737 173.985 174.700 0.037 0.000 1.496 143 T CA 0.212 62.334 62.100 0.037 0.000 1.006 143 T CB 1.694 70.590 68.868 0.045 0.000 1.457 143 T HN 0.786 nan 8.240 nan 0.000 0.497 144 A N 0.000 122.840 122.820 0.033 0.000 2.254 144 A HA 0.000 4.320 4.320 0.000 0.000 0.244 144 A CA 0.000 52.055 52.037 0.031 0.000 0.836 144 A CB 0.000 19.013 19.000 0.022 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486