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 2a67_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXKNRALLLI DFQKGIESPT QQLYRLPAVL DKVNQRIAVY RQHHAPIIFV DATA SEQUENCE QHEETELPFG SDSWQLFEKL DTQPTDFFIR KTHANAFYQT NLNDLLTEQA DATA SEQUENCE VQTLEIAGVQ TEFCVDTTIR XAHGLGYTCL XTPKTTSTLD NGHLTAAQII DATA SEQUENCE QHHEAIWAGR FLTFLSL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.525 177.584 -0.098 0.000 1.274 0 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 0 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 3 N N 0.919 119.642 118.700 0.039 0.000 2.727 3 N HA -0.257 4.483 4.740 0.000 0.000 0.249 3 N C -1.128 174.420 175.510 0.063 0.000 1.048 3 N CA 0.999 54.080 53.050 0.051 0.000 0.714 3 N CB -0.681 37.833 38.487 0.045 0.000 0.959 3 N HN 0.412 nan 8.380 nan 0.000 0.544 4 R N 0.270 120.813 120.500 0.071 0.000 2.574 4 R HA 0.781 5.121 4.340 0.000 0.000 0.288 4 R C -1.545 174.867 176.300 0.187 0.000 1.004 4 R CA -0.474 55.687 56.100 0.101 0.000 0.895 4 R CB 1.407 31.740 30.300 0.054 0.000 1.191 4 R HN 0.152 nan 8.270 nan 0.000 0.444 5 A N 3.719 126.631 122.820 0.154 0.000 2.413 5 A HA 0.573 4.893 4.320 0.000 0.000 0.307 5 A C -1.711 175.824 177.584 -0.082 0.000 1.087 5 A CA -0.728 51.364 52.037 0.091 0.000 0.750 5 A CB 1.601 20.578 19.000 -0.037 0.000 1.296 5 A HN 0.570 nan 8.150 nan 0.000 0.423 6 L N 1.660 122.602 121.223 -0.468 0.000 2.264 6 L HA 0.622 4.962 4.340 0.000 0.000 0.289 6 L C -0.993 175.611 176.870 -0.442 0.000 1.044 6 L CA -0.434 53.987 54.840 -0.697 0.000 0.807 6 L CB 0.993 42.283 42.059 -1.282 0.000 1.192 6 L HN 0.609 nan 8.230 nan 0.000 0.425 7 L N 6.652 127.677 121.223 -0.331 0.000 2.294 7 L HA 0.535 4.875 4.340 0.000 0.000 0.283 7 L C -1.357 175.362 176.870 -0.250 0.000 1.015 7 L CA -0.063 54.603 54.840 -0.291 0.000 0.831 7 L CB 0.967 42.870 42.059 -0.260 0.000 1.217 7 L HN 0.523 nan 8.230 nan 0.000 0.420 8 L N 6.914 127.981 121.223 -0.259 0.000 2.318 8 L HA 0.505 4.845 4.340 0.000 0.000 0.277 8 L C -0.607 176.214 176.870 -0.082 0.000 1.008 8 L CA -0.393 54.388 54.840 -0.098 0.000 0.846 8 L CB 1.349 43.349 42.059 -0.098 0.000 1.220 8 L HN 0.529 nan 8.230 nan 0.000 0.423 9 I N 3.467 123.871 120.570 -0.276 0.000 2.312 9 I HA 0.212 4.382 4.170 0.000 0.000 0.290 9 I C -0.187 175.695 176.117 -0.390 0.000 1.008 9 I CA -0.334 60.802 61.300 -0.272 0.000 1.226 9 I CB 1.040 38.893 38.000 -0.244 0.000 1.371 9 I HN 0.585 nan 8.210 nan 0.000 0.468 10 D N 4.387 124.685 120.400 -0.170 0.000 2.708 10 D HA -0.238 4.402 4.640 0.000 0.000 0.236 10 D C -0.337 175.897 176.300 -0.110 0.000 1.146 10 D CA 1.038 54.962 54.000 -0.126 0.000 0.662 10 D CB -1.239 39.490 40.800 -0.119 0.000 1.059 10 D HN 0.257 nan 8.370 nan 0.000 0.428 11 F N 1.180 121.179 119.950 0.081 0.000 2.659 11 F HA 0.195 4.722 4.527 0.000 0.000 0.360 11 F C 1.275 176.930 175.800 -0.242 0.000 1.218 11 F CA 0.130 58.246 58.000 0.194 0.000 1.317 11 F CB -0.013 39.192 39.000 0.342 0.000 1.697 11 F HN -0.099 nan 8.300 nan 0.000 0.637 12 Q N 0.502 120.075 119.800 -0.379 0.000 2.342 12 Q HA 0.301 4.641 4.340 0.000 0.000 0.267 12 Q C 1.056 176.445 176.000 -1.019 0.000 1.038 12 Q CA -0.952 54.440 55.803 -0.685 0.000 0.832 12 Q CB 2.273 30.779 28.738 -0.387 0.000 1.323 12 Q HN 0.314 nan 8.270 nan 0.000 0.448 13 K N 0.987 120.853 120.400 -0.889 0.000 2.089 13 K HA -0.178 4.142 4.320 0.000 0.000 0.210 13 K C 1.454 177.951 176.600 -0.172 0.000 1.048 13 K CA 1.609 57.583 56.287 -0.522 0.000 0.926 13 K CB -0.252 32.122 32.500 -0.210 0.000 0.714 13 K HN 0.813 nan 8.250 nan 0.000 0.448 14 G N 0.437 109.160 108.800 -0.130 0.000 3.210 14 G HA2 0.006 3.966 3.960 0.000 0.000 0.220 14 G HA3 0.006 3.966 3.960 0.000 0.000 0.220 14 G C 1.052 175.958 174.900 0.011 0.000 1.200 14 G CA -0.095 44.994 45.100 -0.020 0.000 0.834 14 G HN 0.091 nan 8.290 nan 0.000 0.524 15 I N -0.091 120.492 120.570 0.022 0.000 2.406 15 I HA 0.024 4.194 4.170 0.000 0.000 0.249 15 I C 0.875 177.050 176.117 0.096 0.000 1.122 15 I CA 0.337 61.675 61.300 0.064 0.000 1.431 15 I CB -0.012 38.036 38.000 0.080 0.000 1.087 15 I HN 0.213 nan 8.210 nan 0.000 0.424 16 E N 1.729 122.010 120.200 0.136 0.000 2.613 16 E HA -0.164 4.186 4.350 0.000 0.000 0.161 16 E C -0.212 176.445 176.600 0.095 0.000 1.664 16 E CA 0.412 56.900 56.400 0.146 0.000 0.661 16 E CB -1.259 28.593 29.700 0.253 0.000 1.098 16 E HN 0.515 nan 8.360 nan 0.000 0.364 17 S N 0.385 116.132 115.700 0.078 0.000 2.689 17 S HA 0.656 5.127 4.470 0.000 0.000 0.306 17 S C -1.548 173.086 174.600 0.057 0.000 1.104 17 S CA -1.341 56.894 58.200 0.059 0.000 0.973 17 S CB 2.390 65.618 63.200 0.045 0.000 1.121 17 S HN -0.070 nan 8.310 nan 0.000 0.523 18 P HA -0.176 nan 4.420 nan 0.000 0.216 18 P C 1.526 178.849 177.300 0.039 0.000 1.157 18 P CA 2.440 65.564 63.100 0.040 0.000 0.880 18 P CB -0.758 30.961 31.700 0.031 0.000 0.791 19 T N -4.927 109.649 114.554 0.036 0.000 3.067 19 T HA 0.021 4.371 4.350 0.000 0.000 0.261 19 T C 1.016 175.741 174.700 0.042 0.000 1.110 19 T CA 0.466 62.587 62.100 0.034 0.000 1.113 19 T CB -0.237 68.647 68.868 0.028 0.000 0.917 19 T HN 0.019 nan 8.240 nan 0.000 0.499 20 Q N 1.633 121.464 119.800 0.051 0.000 2.464 20 Q HA 0.429 4.769 4.340 0.000 0.000 0.256 20 Q C -1.304 174.743 176.000 0.078 0.000 1.020 20 Q CA -0.172 55.668 55.803 0.063 0.000 0.716 20 Q CB 1.896 30.671 28.738 0.062 0.000 1.230 20 Q HN 0.372 nan 8.270 nan 0.000 0.494 21 Q N 1.372 121.219 119.800 0.079 0.000 2.256 21 Q HA 0.419 4.759 4.340 0.000 0.000 0.254 21 Q C -0.381 175.684 176.000 0.108 0.000 0.916 21 Q CA -0.236 55.618 55.803 0.085 0.000 0.932 21 Q CB 1.354 30.129 28.738 0.062 0.000 1.207 21 Q HN 0.513 nan 8.270 nan 0.000 0.426 22 L N 2.866 124.159 121.223 0.116 0.000 2.490 22 L HA 0.024 4.364 4.340 0.000 0.000 0.274 22 L C -0.145 176.810 176.870 0.143 0.000 1.201 22 L CA -0.166 54.759 54.840 0.142 0.000 0.869 22 L CB 0.093 42.238 42.059 0.144 0.000 1.123 22 L HN 0.638 nan 8.230 nan 0.000 0.484 23 Y N 4.847 125.176 120.300 0.047 0.000 2.605 23 Y HA -0.002 4.548 4.550 0.000 0.000 0.336 23 Y C 0.794 176.711 175.900 0.028 0.000 1.111 23 Y CA -0.477 57.643 58.100 0.034 0.000 1.422 23 Y CB -0.108 38.374 38.460 0.037 0.000 1.193 23 Y HN 0.527 nan 8.280 nan 0.000 0.526 24 R N 3.956 124.175 120.500 -0.468 0.000 3.405 24 R HA -0.275 4.065 4.340 0.000 0.000 0.258 24 R C 0.950 177.136 176.300 -0.190 0.000 1.030 24 R CA 0.663 56.520 56.100 -0.404 0.000 0.691 24 R CB -1.797 28.141 30.300 -0.604 0.000 1.093 24 R HN 0.737 nan 8.270 nan 0.000 0.448 25 L N 1.086 122.231 121.223 -0.129 0.000 2.046 25 L HA -0.051 4.289 4.340 0.000 0.000 0.208 25 L C -0.724 176.038 176.870 -0.179 0.000 1.077 25 L CA 1.886 56.648 54.840 -0.131 0.000 0.747 25 L CB -0.619 41.336 42.059 -0.172 0.000 0.896 25 L HN 0.088 nan 8.230 nan 0.000 0.432 26 P HA -0.214 nan 4.420 nan 0.000 0.215 26 P C 1.508 178.730 177.300 -0.131 0.000 1.157 26 P CA 2.242 65.250 63.100 -0.153 0.000 0.874 26 P CB -0.207 31.422 31.700 -0.117 0.000 0.790 27 A N -1.049 121.703 122.820 -0.112 0.000 2.015 27 A HA -0.107 4.213 4.320 0.000 0.000 0.219 27 A C 2.316 179.859 177.584 -0.069 0.000 1.163 27 A CA 1.373 53.360 52.037 -0.083 0.000 0.646 27 A CB -1.557 17.396 19.000 -0.077 0.000 0.806 27 A HN 0.032 nan 8.150 nan 0.000 0.448 28 V N 0.205 120.077 119.914 -0.070 0.000 2.270 28 V HA -0.243 3.877 4.120 0.000 0.000 0.245 28 V C 2.541 178.566 176.094 -0.114 0.000 1.043 28 V CA 1.983 64.266 62.300 -0.029 0.000 1.014 28 V CB -0.726 31.128 31.823 0.051 0.000 0.645 28 V HN 0.597 nan 8.190 nan 0.000 0.447 29 L N -0.272 120.824 121.223 -0.212 0.000 2.131 29 L HA -0.181 4.159 4.340 0.000 0.000 0.210 29 L C 2.333 179.098 176.870 -0.176 0.000 1.092 29 L CA 1.421 56.084 54.840 -0.296 0.000 0.759 29 L CB -0.806 41.050 42.059 -0.339 0.000 0.903 29 L HN 0.344 nan 8.230 nan 0.000 0.435 30 D N 0.277 120.605 120.400 -0.120 0.000 2.117 30 D HA -0.191 4.449 4.640 0.000 0.000 0.197 30 D C 2.157 178.426 176.300 -0.051 0.000 0.987 30 D CA 1.231 55.186 54.000 -0.075 0.000 0.829 30 D CB 0.050 40.815 40.800 -0.060 0.000 0.961 30 D HN 0.141 nan 8.370 nan 0.000 0.460 31 K N 0.661 121.036 120.400 -0.041 0.000 2.057 31 K HA -0.067 4.253 4.320 0.000 0.000 0.206 31 K C 1.973 178.567 176.600 -0.010 0.000 1.050 31 K CA 0.598 56.881 56.287 -0.007 0.000 0.935 31 K CB -0.232 32.278 32.500 0.018 0.000 0.715 31 K HN -0.101 nan 8.250 nan 0.000 0.439 32 V N 1.466 121.349 119.914 -0.051 0.000 2.295 32 V HA -0.277 3.843 4.120 0.000 0.000 0.246 32 V C 1.768 177.828 176.094 -0.058 0.000 1.049 32 V CA 2.239 64.496 62.300 -0.070 0.000 1.024 32 V CB -0.676 31.028 31.823 -0.198 0.000 0.648 32 V HN 0.455 nan 8.190 nan 0.000 0.447 33 N N -0.533 118.128 118.700 -0.065 0.000 2.137 33 N HA -0.255 4.485 4.740 0.000 0.000 0.190 33 N C 1.933 177.446 175.510 0.005 0.000 1.017 33 N CA 1.312 54.348 53.050 -0.024 0.000 0.859 33 N CB -0.127 38.342 38.487 -0.030 0.000 1.002 33 N HN 0.597 nan 8.380 nan 0.000 0.428 34 Q N 0.216 120.020 119.800 0.007 0.000 2.084 34 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 34 Q C 1.904 177.940 176.000 0.060 0.000 0.978 34 Q CA 0.922 56.742 55.803 0.029 0.000 0.844 34 Q CB 0.104 28.858 28.738 0.026 0.000 0.898 34 Q HN 0.321 nan 8.270 nan 0.000 0.426 35 R N 0.614 121.153 120.500 0.065 0.000 2.066 35 R HA -0.047 4.293 4.340 0.000 0.000 0.232 35 R C 2.237 178.644 176.300 0.178 0.000 1.131 35 R CA 0.936 57.115 56.100 0.132 0.000 0.955 35 R CB -0.918 29.433 30.300 0.086 0.000 0.851 35 R HN 0.335 nan 8.270 nan 0.000 0.432 36 I N 1.155 121.759 120.570 0.056 0.000 2.113 36 I HA -0.349 3.821 4.170 0.000 0.000 0.242 36 I C 2.501 178.686 176.117 0.114 0.000 1.064 36 I CA 1.791 63.120 61.300 0.048 0.000 1.320 36 I CB -0.492 37.520 38.000 0.021 0.000 1.028 36 I HN 0.144 nan 8.210 nan 0.000 0.406 37 A N 0.088 122.958 122.820 0.084 0.000 1.940 37 A HA -0.161 4.159 4.320 0.000 0.000 0.219 37 A C 2.396 180.029 177.584 0.082 0.000 1.176 37 A CA 1.866 53.941 52.037 0.064 0.000 0.631 37 A CB -0.933 18.090 19.000 0.039 0.000 0.814 37 A HN 0.281 nan 8.150 nan 0.000 0.446 38 V N -1.612 118.375 119.914 0.122 0.000 2.358 38 V HA -0.268 3.852 4.120 0.000 0.000 0.246 38 V C 2.344 178.510 176.094 0.120 0.000 1.047 38 V CA 1.913 64.287 62.300 0.122 0.000 1.035 38 V CB -1.048 30.828 31.823 0.088 0.000 0.658 38 V HN 0.649 nan 8.190 nan 0.000 0.452 39 Y N 0.564 120.885 120.300 0.036 0.000 2.224 39 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 39 Y C 2.709 178.616 175.900 0.012 0.000 1.146 39 Y CA 1.517 59.631 58.100 0.022 0.000 1.182 39 Y CB -0.347 38.100 38.460 -0.021 0.000 0.983 39 Y HN 0.122 nan 8.280 nan 0.000 0.524 40 R N -0.042 120.528 120.500 0.115 0.000 2.073 40 R HA -0.206 4.134 4.340 0.000 0.000 0.234 40 R C 2.144 178.329 176.300 -0.192 0.000 1.134 40 R CA 1.735 57.829 56.100 -0.010 0.000 0.952 40 R CB -0.544 29.758 30.300 0.003 0.000 0.850 40 R HN 0.483 nan 8.270 nan 0.000 0.433 41 Q N -0.275 119.435 119.800 -0.150 0.000 2.112 41 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 41 Q C 1.660 177.404 176.000 -0.427 0.000 0.987 41 Q CA 1.362 57.001 55.803 -0.275 0.000 0.858 41 Q CB -0.131 28.495 28.738 -0.185 0.000 0.905 41 Q HN 0.585 nan 8.270 nan 0.000 0.420 42 H N -0.886 118.037 119.070 -0.245 0.000 2.539 42 H HA 0.037 4.593 4.556 0.000 0.000 0.267 42 H C -0.250 175.046 175.328 -0.053 0.000 0.982 42 H CA 0.449 56.406 56.048 -0.152 0.000 1.146 42 H CB 0.234 29.903 29.762 -0.154 0.000 1.382 42 H HN 0.459 nan 8.280 nan 0.000 0.577 43 H N -0.871 118.256 119.070 0.095 0.000 2.692 43 H HA -0.114 4.442 4.556 0.000 0.000 0.316 43 H C 0.137 175.534 175.328 0.114 0.000 1.176 43 H CA 0.279 56.378 56.048 0.086 0.000 1.142 43 H CB -1.534 28.263 29.762 0.058 0.000 1.475 43 H HN 0.463 nan 8.280 nan 0.000 0.423 44 A N 0.662 123.599 122.820 0.196 0.000 2.312 44 A HA 0.646 4.966 4.320 0.000 0.000 0.326 44 A C -2.189 175.574 177.584 0.299 0.000 1.172 44 A CA -1.783 50.384 52.037 0.218 0.000 0.821 44 A CB 0.856 19.918 19.000 0.103 0.000 1.166 44 A HN 0.080 nan 8.150 nan 0.000 0.493 45 P HA 0.337 nan 4.420 nan 0.000 0.268 45 P C -0.934 176.451 177.300 0.141 0.000 1.204 45 P CA 0.446 63.721 63.100 0.291 0.000 0.768 45 P CB 0.348 32.243 31.700 0.324 0.000 0.842 46 I N 3.856 124.446 120.570 0.034 0.000 2.436 46 I HA 0.414 4.584 4.170 0.000 0.000 0.289 46 I C -0.046 175.931 176.117 -0.232 0.000 1.010 46 I CA -0.599 60.567 61.300 -0.223 0.000 1.098 46 I CB 1.439 39.267 38.000 -0.286 0.000 1.266 46 I HN 0.110 nan 8.210 nan 0.000 0.434 47 I N 6.115 126.479 120.570 -0.342 0.000 2.410 47 I HA 0.361 4.531 4.170 0.000 0.000 0.286 47 I C -0.891 174.990 176.117 -0.393 0.000 1.009 47 I CA -0.349 60.804 61.300 -0.246 0.000 1.111 47 I CB 1.248 39.159 38.000 -0.148 0.000 1.262 47 I HN 0.313 nan 8.210 nan 0.000 0.443 48 F N 5.545 125.342 119.950 -0.256 0.000 2.408 48 F HA 0.456 4.983 4.527 0.000 0.000 0.344 48 F C 0.238 176.015 175.800 -0.039 0.000 1.112 48 F CA -0.705 57.221 58.000 -0.123 0.000 1.096 48 F CB 1.498 40.450 39.000 -0.081 0.000 1.129 48 F HN 0.042 nan 8.300 nan 0.000 0.486 49 V N 3.833 123.820 119.914 0.121 0.000 2.394 49 V HA 0.361 4.481 4.120 0.000 0.000 0.282 49 V C -0.451 175.690 176.094 0.077 0.000 1.031 49 V CA -0.728 61.615 62.300 0.072 0.000 0.881 49 V CB 1.416 33.219 31.823 -0.033 0.000 0.982 49 V HN 0.691 nan 8.190 nan 0.000 0.451 50 Q N 3.129 122.983 119.800 0.090 0.000 2.330 50 Q HA 0.422 4.762 4.340 0.000 0.000 0.269 50 Q C -0.746 175.345 176.000 0.152 0.000 1.022 50 Q CA -0.590 55.206 55.803 -0.013 0.000 0.796 50 Q CB 2.348 30.906 28.738 -0.299 0.000 1.271 50 Q HN 0.775 nan 8.270 nan 0.000 0.450 51 H N 2.695 121.789 119.070 0.041 0.000 2.562 51 H HA 0.209 4.765 4.556 0.000 0.000 0.352 51 H C -0.780 174.708 175.328 0.267 0.000 1.125 51 H CA 0.098 56.217 56.048 0.117 0.000 1.379 51 H CB 1.136 30.920 29.762 0.036 0.000 1.464 51 H HN 0.793 nan 8.280 nan 0.000 0.563 52 E N 3.304 123.423 120.200 -0.134 0.000 2.292 52 E HA 0.432 4.782 4.350 0.000 0.000 0.272 52 E C -1.285 175.249 176.600 -0.111 0.000 0.881 52 E CA -0.897 55.562 56.400 0.099 0.000 0.754 52 E CB 2.736 32.577 29.700 0.235 0.000 1.201 52 E HN 0.794 nan 8.360 nan 0.000 0.425 53 E N 1.237 121.464 120.200 0.044 0.000 2.415 53 E HA 0.242 4.592 4.350 0.000 0.000 0.271 53 E C -0.224 176.411 176.600 0.058 0.000 1.094 53 E CA -0.823 55.602 56.400 0.043 0.000 0.881 53 E CB 0.577 30.348 29.700 0.117 0.000 1.581 53 E HN 0.268 nan 8.360 nan 0.000 0.460 54 T N 0.416 114.997 114.554 0.046 0.000 2.720 54 T HA -0.169 4.181 4.350 0.000 0.000 0.268 54 T C 1.030 175.754 174.700 0.040 0.000 1.037 54 T CA 2.255 64.376 62.100 0.034 0.000 1.144 54 T CB -0.327 68.556 68.868 0.026 0.000 0.864 54 T HN 0.472 nan 8.240 nan 0.000 0.444 55 E N 0.250 120.481 120.200 0.052 0.000 2.482 55 E HA 0.201 4.551 4.350 0.000 0.000 0.196 55 E C 0.235 176.876 176.600 0.069 0.000 1.047 55 E CA 0.236 56.666 56.400 0.050 0.000 0.869 55 E CB 0.118 29.844 29.700 0.043 0.000 0.836 55 E HN 0.197 nan 8.360 nan 0.000 0.520 56 L N 0.627 121.910 121.223 0.099 0.000 2.511 56 L HA 0.362 4.702 4.340 0.000 0.000 0.252 56 L C -2.854 174.110 176.870 0.158 0.000 1.542 56 L CA -2.321 52.605 54.840 0.145 0.000 0.822 56 L CB 1.057 43.235 42.059 0.199 0.000 1.050 56 L HN -0.204 nan 8.230 nan 0.000 0.516 57 P HA 0.062 nan 4.420 nan 0.000 0.269 57 P C -0.498 176.736 177.300 -0.110 0.000 1.209 57 P CA -0.020 63.088 63.100 0.013 0.000 0.776 57 P CB 0.287 31.978 31.700 -0.015 0.000 0.876 58 F N 2.680 122.428 119.950 -0.337 0.000 2.578 58 F HA 0.316 4.843 4.527 0.000 0.000 0.376 58 F C 1.515 176.732 175.800 -0.972 0.000 1.085 58 F CA 1.676 59.196 58.000 -0.800 0.000 1.260 58 F CB -0.355 38.335 39.000 -0.517 0.000 1.095 58 F HN 0.680 nan 8.300 nan 0.000 0.573 59 G N 3.226 110.341 108.800 -2.809 0.000 2.205 59 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 59 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 59 G C 0.395 174.897 174.900 -0.664 0.000 0.980 59 G CA 0.410 44.394 45.100 -1.861 0.000 0.632 59 G HN 1.244 nan 8.290 nan 0.000 0.533 60 S N 0.088 115.556 115.700 -0.388 0.000 2.608 60 S HA 0.432 4.903 4.470 0.000 0.000 0.261 60 S C 1.090 175.713 174.600 0.038 0.000 1.314 60 S CA 0.484 58.621 58.200 -0.105 0.000 0.992 60 S CB 1.137 64.309 63.200 -0.046 0.000 0.935 60 S HN 0.078 nan 8.310 nan 0.000 0.564 61 D N 1.236 121.646 120.400 0.015 0.000 2.149 61 D HA -0.115 4.525 4.640 0.000 0.000 0.198 61 D C 2.282 178.603 176.300 0.035 0.000 0.990 61 D CA 1.929 55.945 54.000 0.026 0.000 0.839 61 D CB -0.710 40.092 40.800 0.003 0.000 0.948 61 D HN 0.718 nan 8.370 nan 0.000 0.460 62 S N -0.639 115.088 115.700 0.045 0.000 2.406 62 S HA -0.165 4.305 4.470 0.000 0.000 0.228 62 S C 1.978 176.602 174.600 0.041 0.000 1.020 62 S CA 0.588 58.804 58.200 0.027 0.000 0.965 62 S CB -0.913 62.308 63.200 0.034 0.000 0.798 62 S HN 0.538 nan 8.310 nan 0.000 0.488 63 W N 2.533 123.760 121.300 -0.121 0.000 2.595 63 W HA 0.194 4.854 4.660 -0.000 0.000 0.257 63 W C 0.792 177.210 176.519 -0.169 0.000 1.267 63 W CA -0.050 57.217 57.345 -0.129 0.000 1.300 63 W CB -0.122 29.249 29.460 -0.148 0.000 1.120 63 W HN 0.294 nan 8.180 nan 0.000 0.618 64 Q N 1.317 121.077 119.800 -0.067 0.000 2.417 64 Q HA 0.173 4.513 4.340 0.000 0.000 0.241 64 Q C 0.019 175.755 176.000 -0.440 0.000 1.008 64 Q CA -0.384 55.230 55.803 -0.315 0.000 0.901 64 Q CB 0.818 29.504 28.738 -0.087 0.000 1.259 64 Q HN 0.079 nan 8.270 nan 0.000 0.489 65 L N 1.599 122.556 121.223 -0.443 0.000 2.456 65 L HA 0.114 4.454 4.340 0.000 0.000 0.272 65 L C -0.066 176.664 176.870 -0.233 0.000 1.189 65 L CA -0.319 54.313 54.840 -0.346 0.000 0.846 65 L CB -0.034 41.836 42.059 -0.316 0.000 1.111 65 L HN 0.500 nan 8.230 nan 0.000 0.475 66 F N 1.772 121.690 119.950 -0.054 0.000 2.623 66 F HA -0.088 4.439 4.527 0.000 0.000 0.386 66 F C 1.797 177.555 175.800 -0.071 0.000 1.068 66 F CA 0.417 58.390 58.000 -0.044 0.000 1.265 66 F CB -0.009 38.972 39.000 -0.032 0.000 1.026 66 F HN 0.558 nan 8.300 nan 0.000 0.568 67 E N 2.285 122.564 120.200 0.131 0.000 2.160 67 E HA -0.239 4.111 4.350 0.000 0.000 0.195 67 E C 2.009 178.629 176.600 0.035 0.000 0.991 67 E CA 1.024 57.452 56.400 0.047 0.000 0.810 67 E CB -0.114 29.608 29.700 0.037 0.000 0.742 67 E HN 0.601 nan 8.360 nan 0.000 0.466 68 K N 0.720 121.148 120.400 0.047 0.000 2.362 68 K HA -0.039 4.281 4.320 0.000 0.000 0.200 68 K C 0.698 177.291 176.600 -0.012 0.000 1.046 68 K CA 0.099 56.385 56.287 -0.003 0.000 0.952 68 K CB -0.010 32.463 32.500 -0.044 0.000 0.753 68 K HN 0.061 nan 8.250 nan 0.000 0.466 69 L N 2.527 123.754 121.223 0.007 0.000 2.410 69 L HA 0.008 4.348 4.340 0.000 0.000 0.273 69 L C -0.284 176.603 176.870 0.029 0.000 1.152 69 L CA -0.205 54.644 54.840 0.015 0.000 0.855 69 L CB 0.584 42.676 42.059 0.055 0.000 1.129 69 L HN 0.003 nan 8.230 nan 0.000 0.463 70 D N 2.178 122.616 120.400 0.063 0.000 2.483 70 D HA 0.118 4.758 4.640 0.000 0.000 0.220 70 D C 0.464 176.836 176.300 0.121 0.000 1.173 70 D CA -0.008 54.031 54.000 0.065 0.000 0.964 70 D CB 0.574 41.404 40.800 0.050 0.000 1.046 70 D HN 0.504 nan 8.370 nan 0.000 0.517 71 T N -0.184 114.414 114.554 0.074 0.000 2.934 71 T HA 0.545 4.895 4.350 0.000 0.000 0.283 71 T C 0.009 174.774 174.700 0.107 0.000 1.005 71 T CA -0.862 61.300 62.100 0.104 0.000 1.041 71 T CB 2.152 70.977 68.868 -0.071 0.000 1.042 71 T HN 0.063 nan 8.240 nan 0.000 0.505 72 Q N 0.634 120.523 119.800 0.148 0.000 2.495 72 Q HA 0.339 4.679 4.340 0.000 0.000 0.287 72 Q C -2.284 173.807 176.000 0.151 0.000 1.078 72 Q CA -2.238 53.629 55.803 0.105 0.000 0.793 72 Q CB 1.996 30.775 28.738 0.067 0.000 1.459 72 Q HN 0.446 nan 8.270 nan 0.000 0.422 73 P HA -0.071 nan 4.420 nan 0.000 0.230 73 P C 0.953 178.307 177.300 0.090 0.000 1.158 73 P CA 1.064 64.238 63.100 0.123 0.000 0.769 73 P CB 0.291 32.026 31.700 0.058 0.000 0.807 74 T N -0.602 113.962 114.554 0.017 0.000 2.942 74 T HA -0.011 4.339 4.350 0.000 0.000 0.265 74 T C 0.628 175.133 174.700 -0.324 0.000 1.062 74 T CA 0.533 62.567 62.100 -0.110 0.000 1.139 74 T CB -0.500 68.337 68.868 -0.052 0.000 0.883 74 T HN 0.149 nan 8.240 nan 0.000 0.468 75 D N 0.534 120.808 120.400 -0.210 0.000 2.346 75 D HA 0.137 4.777 4.640 0.000 0.000 0.236 75 D C -0.348 175.586 176.300 -0.611 0.000 1.259 75 D CA 0.436 54.202 54.000 -0.390 0.000 0.898 75 D CB 0.277 40.968 40.800 -0.181 0.000 1.178 75 D HN 0.146 nan 8.370 nan 0.000 0.457 76 F N -0.410 119.336 119.950 -0.339 0.000 2.470 76 F HA 0.509 5.036 4.527 0.000 0.000 0.329 76 F C -0.080 175.416 175.800 -0.507 0.000 1.072 76 F CA -0.761 57.106 58.000 -0.222 0.000 0.989 76 F CB 0.956 39.891 39.000 -0.108 0.000 1.193 76 F HN 0.041 nan 8.300 nan 0.000 0.481 77 F N 3.102 123.241 119.950 0.316 0.000 2.561 77 F HA 0.540 5.067 4.527 0.000 0.000 0.313 77 F C -0.713 175.203 175.800 0.192 0.000 1.126 77 F CA -0.871 57.274 58.000 0.241 0.000 0.918 77 F CB 1.567 40.693 39.000 0.210 0.000 1.199 77 F HN 0.046 nan 8.300 nan 0.000 0.444 78 I N 3.202 123.942 120.570 0.283 0.000 2.433 78 I HA 0.428 4.598 4.170 0.000 0.000 0.292 78 I C -0.180 176.067 176.117 0.216 0.000 1.001 78 I CA -0.824 60.584 61.300 0.179 0.000 1.119 78 I CB 1.994 40.020 38.000 0.043 0.000 1.289 78 I HN 0.569 nan 8.210 nan 0.000 0.438 79 R N 5.490 126.115 120.500 0.209 0.000 2.297 79 R HA 0.454 4.794 4.340 0.000 0.000 0.308 79 R C -0.239 176.138 176.300 0.128 0.000 1.029 79 R CA -0.592 55.645 56.100 0.228 0.000 0.929 79 R CB 1.442 31.846 30.300 0.174 0.000 1.046 79 R HN 0.593 nan 8.270 nan 0.000 0.461 80 K N -0.296 120.180 120.400 0.126 0.000 2.443 80 K HA 0.381 4.701 4.320 0.000 0.000 0.251 80 K C 0.051 176.637 176.600 -0.023 0.000 0.972 80 K CA -0.868 55.474 56.287 0.091 0.000 0.833 80 K CB 2.077 34.662 32.500 0.142 0.000 1.317 80 K HN 0.506 nan 8.250 nan 0.000 0.441 81 T N -2.732 111.828 114.554 0.010 0.000 2.959 81 T HA 0.098 4.448 4.350 0.000 0.000 0.254 81 T C 0.169 174.964 174.700 0.158 0.000 1.003 81 T CA 0.215 62.252 62.100 -0.105 0.000 0.950 81 T CB -0.370 68.499 68.868 0.002 0.000 1.090 81 T HN 0.739 nan 8.240 nan 0.000 0.503 82 H N -0.245 118.977 119.070 0.253 0.000 2.651 82 H HA 0.769 5.325 4.556 0.000 0.000 0.353 82 H C 1.553 177.025 175.328 0.240 0.000 1.178 82 H CA -0.084 56.125 56.048 0.269 0.000 1.224 82 H CB 1.691 31.558 29.762 0.175 0.000 1.702 82 H HN -0.005 nan 8.280 nan 0.000 0.550 83 A N 2.262 124.678 122.820 -0.674 0.000 1.927 83 A HA -0.217 4.103 4.320 0.000 0.000 0.220 83 A C 1.200 178.831 177.584 0.078 0.000 1.185 83 A CA 1.641 53.516 52.037 -0.270 0.000 0.639 83 A CB -0.790 18.042 19.000 -0.279 0.000 0.820 83 A HN 0.727 nan 8.150 nan 0.000 0.451 84 N N 0.356 119.316 118.700 0.433 0.000 2.431 84 N HA 0.326 5.066 4.740 0.000 0.000 0.265 84 N C 0.662 176.347 175.510 0.291 0.000 1.184 84 N CA 0.620 53.900 53.050 0.383 0.000 0.943 84 N CB 1.066 39.804 38.487 0.419 0.000 1.080 84 N HN 0.220 nan 8.380 nan 0.000 0.477 85 A N 3.770 126.655 122.820 0.109 0.000 2.206 85 A HA 0.047 4.367 4.320 0.000 0.000 0.211 85 A C 1.058 178.512 177.584 -0.217 0.000 1.158 85 A CA 0.557 52.541 52.037 -0.089 0.000 0.761 85 A CB -0.409 18.427 19.000 -0.273 0.000 0.801 85 A HN 0.681 nan 8.150 nan 0.000 0.473 86 F N -2.791 117.217 119.950 0.097 0.000 2.656 86 F HA 0.190 4.717 4.527 0.000 0.000 0.291 86 F C 0.733 176.598 175.800 0.108 0.000 1.122 86 F CA -0.321 57.727 58.000 0.080 0.000 1.427 86 F CB -0.091 38.955 39.000 0.078 0.000 1.125 86 F HN 0.274 nan 8.300 nan 0.000 0.583 87 Y N 2.891 123.309 120.300 0.198 0.000 2.637 87 Y HA 0.143 4.693 4.550 -0.000 0.000 0.350 87 Y C 0.855 176.802 175.900 0.079 0.000 1.069 87 Y CA -0.452 57.711 58.100 0.106 0.000 1.397 87 Y CB -0.546 37.932 38.460 0.030 0.000 1.163 87 Y HN 0.245 nan 8.280 nan 0.000 0.527 88 Q N 2.087 121.702 119.800 -0.309 0.000 2.494 88 Q HA -0.254 4.086 4.340 0.000 0.000 0.266 88 Q C 0.055 176.006 176.000 -0.081 0.000 1.053 88 Q CA 1.165 56.811 55.803 -0.262 0.000 1.029 88 Q CB -1.607 26.910 28.738 -0.368 0.000 1.423 88 Q HN 0.845 nan 8.270 nan 0.000 0.516 89 T N -3.073 111.474 114.554 -0.012 0.000 2.919 89 T HA 0.475 4.825 4.350 0.000 0.000 0.282 89 T C 0.899 175.603 174.700 0.007 0.000 1.020 89 T CA -0.303 61.799 62.100 0.004 0.000 0.994 89 T CB 1.006 69.878 68.868 0.006 0.000 1.180 89 T HN 0.225 nan 8.240 nan 0.000 0.566 90 N N 0.198 118.900 118.700 0.004 0.000 2.322 90 N HA -0.002 4.738 4.740 0.000 0.000 0.194 90 N C 1.470 176.975 175.510 -0.007 0.000 1.126 90 N CA -0.200 52.854 53.050 0.007 0.000 0.845 90 N CB -0.481 38.011 38.487 0.008 0.000 0.976 90 N HN 0.445 nan 8.380 nan 0.000 0.475 91 L N 1.824 123.021 121.223 -0.044 0.000 1.997 91 L HA -0.203 4.137 4.340 0.000 0.000 0.216 91 L C 1.930 178.795 176.870 -0.009 0.000 1.074 91 L CA 1.795 56.554 54.840 -0.135 0.000 0.763 91 L CB -1.263 40.541 42.059 -0.425 0.000 0.890 91 L HN 0.342 nan 8.230 nan 0.000 0.434 92 N N -1.038 117.771 118.700 0.182 0.000 2.120 92 N HA -0.201 4.539 4.740 0.000 0.000 0.188 92 N C 1.384 176.980 175.510 0.142 0.000 1.024 92 N CA 1.517 54.739 53.050 0.287 0.000 0.852 92 N CB -0.009 38.673 38.487 0.326 0.000 1.003 92 N HN 0.445 nan 8.380 nan 0.000 0.424 93 D N 0.963 121.406 120.400 0.073 0.000 2.117 93 D HA -0.144 4.496 4.640 0.000 0.000 0.197 93 D C 1.971 178.263 176.300 -0.014 0.000 0.987 93 D CA 0.462 54.479 54.000 0.028 0.000 0.829 93 D CB -0.353 40.455 40.800 0.014 0.000 0.961 93 D HN 0.240 nan 8.370 nan 0.000 0.460 94 L N 0.576 121.765 121.223 -0.057 0.000 2.017 94 L HA -0.104 4.236 4.340 0.000 0.000 0.208 94 L C 2.137 178.909 176.870 -0.164 0.000 1.073 94 L CA 1.438 56.183 54.840 -0.158 0.000 0.745 94 L CB -0.620 41.310 42.059 -0.216 0.000 0.894 94 L HN 0.017 nan 8.230 nan 0.000 0.432 95 L N -0.921 120.247 121.223 -0.092 0.000 2.042 95 L HA -0.247 4.093 4.340 0.000 0.000 0.210 95 L C 2.363 179.259 176.870 0.044 0.000 1.076 95 L CA 1.881 56.705 54.840 -0.027 0.000 0.749 95 L CB -1.288 40.794 42.059 0.038 0.000 0.893 95 L HN 0.345 nan 8.230 nan 0.000 0.432 96 T N -0.981 113.613 114.554 0.067 0.000 2.674 96 T HA -0.253 4.097 4.350 0.000 0.000 0.265 96 T C 1.762 176.467 174.700 0.007 0.000 1.039 96 T CA 1.631 63.760 62.100 0.049 0.000 1.150 96 T CB -0.250 68.645 68.868 0.045 0.000 0.864 96 T HN 0.436 nan 8.240 nan 0.000 0.427 97 E N 0.639 120.825 120.200 -0.023 0.000 2.118 97 E HA -0.224 4.126 4.350 0.000 0.000 0.195 97 E C 1.810 178.383 176.600 -0.045 0.000 0.992 97 E CA 1.003 57.382 56.400 -0.036 0.000 0.804 97 E CB -0.003 29.665 29.700 -0.055 0.000 0.741 97 E HN 0.345 nan 8.360 nan 0.000 0.458 98 Q N -0.688 119.061 119.800 -0.085 0.000 2.403 98 Q HA 0.139 4.479 4.340 0.000 0.000 0.203 98 Q C 0.667 176.664 176.000 -0.005 0.000 0.932 98 Q CA 0.723 56.485 55.803 -0.069 0.000 0.945 98 Q CB 0.817 29.452 28.738 -0.171 0.000 1.045 98 Q HN 0.425 nan 8.270 nan 0.000 0.511 99 A N -0.215 122.612 122.820 0.011 0.000 2.869 99 A HA -0.151 4.169 4.320 0.000 0.000 0.280 99 A C 0.105 177.722 177.584 0.054 0.000 1.458 99 A CA 0.486 52.543 52.037 0.033 0.000 0.776 99 A CB -2.093 16.925 19.000 0.029 0.000 1.028 99 A HN 0.116 nan 8.150 nan 0.000 0.547 100 V N 0.366 120.324 119.914 0.073 0.000 2.432 100 V HA 0.443 4.563 4.120 0.000 0.000 0.275 100 V C 1.087 177.300 176.094 0.198 0.000 1.043 100 V CA 0.760 63.118 62.300 0.097 0.000 0.925 100 V CB 1.580 33.428 31.823 0.042 0.000 0.985 100 V HN 0.742 nan 8.190 nan 0.000 0.466 101 Q N 3.502 123.405 119.800 0.172 0.000 2.316 101 Q HA 0.181 4.521 4.340 0.000 0.000 0.235 101 Q C 0.398 176.548 176.000 0.250 0.000 0.863 101 Q CA 0.609 56.541 55.803 0.215 0.000 0.939 101 Q CB 0.902 29.688 28.738 0.080 0.000 1.108 101 Q HN 0.718 nan 8.270 nan 0.000 0.522 102 T N 1.028 115.678 114.554 0.160 0.000 2.824 102 T HA 0.614 4.964 4.350 0.000 0.000 0.282 102 T C -1.085 173.657 174.700 0.069 0.000 0.993 102 T CA -0.504 61.663 62.100 0.112 0.000 0.967 102 T CB 1.060 69.971 68.868 0.072 0.000 0.960 102 T HN 0.139 nan 8.240 nan 0.000 0.441 103 L N 2.695 123.940 121.223 0.036 0.000 2.356 103 L HA 0.520 4.860 4.340 0.000 0.000 0.277 103 L C 0.106 176.955 176.870 -0.036 0.000 0.996 103 L CA -0.774 54.042 54.840 -0.040 0.000 0.822 103 L CB 2.092 44.088 42.059 -0.105 0.000 1.256 103 L HN 0.601 nan 8.230 nan 0.000 0.413 104 E N 4.246 124.420 120.200 -0.044 0.000 2.115 104 E HA 0.490 4.840 4.350 0.000 0.000 0.282 104 E C -1.139 175.381 176.600 -0.132 0.000 0.987 104 E CA -0.495 55.872 56.400 -0.056 0.000 0.797 104 E CB 1.098 30.814 29.700 0.026 0.000 1.086 104 E HN 0.460 nan 8.360 nan 0.000 0.397 105 I N 3.411 123.898 120.570 -0.139 0.000 2.412 105 I HA 0.616 4.786 4.170 0.000 0.000 0.296 105 I C -0.217 175.833 176.117 -0.112 0.000 0.987 105 I CA -0.535 60.666 61.300 -0.165 0.000 1.180 105 I CB 1.867 39.734 38.000 -0.223 0.000 1.340 105 I HN 0.570 nan 8.210 nan 0.000 0.455 106 A N 3.796 126.568 122.820 -0.081 0.000 2.587 106 A HA 0.997 5.318 4.320 0.000 0.000 0.293 106 A C -0.382 177.135 177.584 -0.113 0.000 1.087 106 A CA -0.023 52.032 52.037 0.030 0.000 0.692 106 A CB 1.850 20.967 19.000 0.195 0.000 1.291 106 A HN 1.008 nan 8.150 nan 0.000 0.407 107 G N -1.394 107.293 108.800 -0.189 0.000 2.356 107 G HA2 0.623 4.583 3.960 0.000 0.000 0.266 107 G HA3 0.623 4.583 3.960 0.000 0.000 0.266 107 G C -0.898 173.758 174.900 -0.407 0.000 1.312 107 G CA 0.717 45.317 45.100 -0.834 0.000 0.922 107 G HN 2.319 nan 8.290 nan 0.000 0.480 108 V N -2.945 116.732 119.914 -0.395 0.000 3.049 108 V HA 0.854 4.974 4.120 0.000 0.000 0.309 108 V C -0.509 175.537 176.094 -0.081 0.000 1.148 108 V CA -0.910 61.326 62.300 -0.106 0.000 0.990 108 V CB 1.546 33.376 31.823 0.011 0.000 1.039 108 V HN 0.961 nan 8.190 nan 0.000 0.430 109 Q N 0.916 120.731 119.800 0.025 0.000 2.259 109 Q HA 0.386 4.726 4.340 0.000 0.000 0.246 109 Q C 1.110 177.151 176.000 0.068 0.000 0.920 109 Q CA 0.064 55.927 55.803 0.099 0.000 0.895 109 Q CB 1.786 30.670 28.738 0.243 0.000 1.220 109 Q HN 0.925 nan 8.270 nan 0.000 0.439 110 T N 1.446 116.038 114.554 0.063 0.000 2.594 110 T HA -0.260 4.090 4.350 0.000 0.000 0.266 110 T C 1.381 176.037 174.700 -0.073 0.000 1.070 110 T CA 2.096 64.255 62.100 0.098 0.000 1.166 110 T CB -0.118 68.765 68.868 0.024 0.000 0.862 110 T HN 0.764 nan 8.240 nan 0.000 0.436 111 E N 0.372 120.303 120.200 -0.449 0.000 2.478 111 E HA 0.028 4.378 4.350 0.000 0.000 0.194 111 E C 1.055 177.281 176.600 -0.625 0.000 1.045 111 E CA 0.532 56.385 56.400 -0.913 0.000 0.868 111 E CB -0.137 28.889 29.700 -1.123 0.000 0.885 111 E HN 0.478 nan 8.360 nan 0.000 0.505 112 F N 0.684 120.571 119.950 -0.105 0.000 2.414 112 F HA 0.135 4.662 4.527 -0.000 0.000 0.215 112 F C 2.557 178.305 175.800 -0.087 0.000 1.071 112 F CA 0.033 57.979 58.000 -0.091 0.000 1.042 112 F CB -1.005 37.923 39.000 -0.120 0.000 1.308 112 F HN -0.031 nan 8.300 nan 0.000 0.639 113 C N 0.440 119.807 119.300 0.111 0.000 2.422 113 C HA -0.042 4.418 4.460 0.000 0.000 0.279 113 C C 2.749 177.716 174.990 -0.038 0.000 1.305 113 C CA 0.419 59.436 59.018 -0.002 0.000 1.757 113 C CB -1.064 26.637 27.740 -0.066 0.000 1.962 113 C HN 0.373 nan 8.230 nan 0.000 0.499 114 V N 1.223 121.107 119.914 -0.049 0.000 2.255 114 V HA -0.194 3.926 4.120 0.000 0.000 0.243 114 V C 2.525 178.488 176.094 -0.219 0.000 1.038 114 V CA 2.366 64.583 62.300 -0.138 0.000 1.008 114 V CB -0.793 30.986 31.823 -0.073 0.000 0.645 114 V HN 0.509 nan 8.190 nan 0.000 0.449 115 D N 0.318 120.706 120.400 -0.019 0.000 2.116 115 D HA -0.208 4.432 4.640 0.000 0.000 0.193 115 D C 2.056 178.297 176.300 -0.098 0.000 0.998 115 D CA 2.322 56.358 54.000 0.060 0.000 0.836 115 D CB 0.003 41.014 40.800 0.351 0.000 0.951 115 D HN 0.480 nan 8.370 nan 0.000 0.449 116 T N -0.425 114.116 114.554 -0.022 0.000 2.708 116 T HA -0.107 4.244 4.350 0.000 0.000 0.266 116 T C 2.006 176.700 174.700 -0.010 0.000 1.037 116 T CA 1.905 64.009 62.100 0.006 0.000 1.146 116 T CB -0.674 68.255 68.868 0.101 0.000 0.865 116 T HN 0.168 nan 8.240 nan 0.000 0.435 117 T N 2.049 116.596 114.554 -0.012 0.000 2.833 117 T HA 0.061 4.411 4.350 0.000 0.000 0.269 117 T C 1.968 176.670 174.700 0.004 0.000 1.054 117 T CA 0.752 62.892 62.100 0.067 0.000 1.135 117 T CB -0.388 68.461 68.868 -0.031 0.000 0.869 117 T HN 0.316 nan 8.240 nan 0.000 0.466 118 I N 0.115 120.542 120.570 -0.237 0.000 2.163 118 I HA -0.084 4.086 4.170 0.000 0.000 0.240 118 I C 1.723 177.643 176.117 -0.327 0.000 1.081 118 I CA 0.992 62.073 61.300 -0.365 0.000 1.353 118 I CB -0.173 37.353 38.000 -0.790 0.000 1.054 118 I HN 0.118 nan 8.210 nan 0.000 0.407 122 H N 1.108 120.215 119.070 0.061 0.000 2.353 122 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 122 H C 2.014 177.379 175.328 0.060 0.000 1.090 122 H CA 2.439 58.557 56.048 0.117 0.000 1.327 122 H CB -0.295 29.632 29.762 0.275 0.000 1.383 122 H HN 0.447 nan 8.280 nan 0.000 0.508 123 G N 0.688 109.549 108.800 0.102 0.000 2.443 123 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 123 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 123 G C 1.942 176.772 174.900 -0.117 0.000 1.131 123 G CA 0.387 45.508 45.100 0.036 0.000 0.775 123 G HN 0.393 nan 8.290 nan 0.000 0.547 124 L N -0.139 120.979 121.223 -0.176 0.000 2.478 124 L HA 0.255 4.595 4.340 0.000 0.000 0.223 124 L C 1.998 178.656 176.870 -0.354 0.000 1.140 124 L CA 0.652 55.341 54.840 -0.251 0.000 0.842 124 L CB 0.162 42.043 42.059 -0.297 0.000 0.953 124 L HN 0.384 nan 8.230 nan 0.000 0.452 125 G N -1.874 106.724 108.800 -0.338 0.000 2.175 125 G HA2 -0.235 3.725 3.960 0.000 0.000 0.182 125 G HA3 -0.235 3.725 3.960 0.000 0.000 0.182 125 G C -0.145 174.532 174.900 -0.371 0.000 1.003 125 G CA -0.725 44.157 45.100 -0.363 0.000 0.666 125 G HN 0.142 nan 8.290 nan 0.000 0.506 126 Y N 1.389 121.616 120.300 -0.122 0.000 2.304 126 Y HA 0.531 5.081 4.550 0.000 0.000 0.327 126 Y C 1.322 177.199 175.900 -0.040 0.000 1.209 126 Y CA 0.233 58.301 58.100 -0.053 0.000 1.299 126 Y CB 0.976 39.436 38.460 0.001 0.000 1.249 126 Y HN 0.015 nan 8.280 nan 0.000 0.519 127 T N 3.046 117.695 114.554 0.158 0.000 2.737 127 T HA 0.277 4.627 4.350 0.000 0.000 0.296 127 T C -0.488 174.279 174.700 0.112 0.000 0.922 127 T CA -0.372 61.792 62.100 0.106 0.000 1.079 127 T CB -0.519 68.390 68.868 0.068 0.000 0.892 127 T HN 0.581 nan 8.240 nan 0.000 0.514 128 C N 4.949 124.310 119.300 0.102 0.000 2.376 128 C HA 0.778 5.238 4.460 0.000 0.000 0.335 128 C C 0.289 175.277 174.990 -0.003 0.000 1.229 128 C CA -0.881 58.163 59.018 0.045 0.000 1.867 128 C CB -0.081 27.685 27.740 0.043 0.000 2.319 128 C HN 0.799 nan 8.230 nan 0.000 0.515 132 P HA 0.157 nan 4.420 nan 0.000 0.266 132 P C -0.220 177.215 177.300 0.224 0.000 1.193 132 P CA 0.231 63.534 63.100 0.339 0.000 0.770 132 P CB 0.166 31.965 31.700 0.165 0.000 0.836 133 K N -0.670 119.854 120.400 0.207 0.000 3.096 133 K HA -0.153 4.167 4.320 0.000 0.000 0.266 133 K C 0.202 176.904 176.600 0.171 0.000 1.043 133 K CA 1.176 57.559 56.287 0.160 0.000 0.758 133 K CB -2.595 29.961 32.500 0.093 0.000 1.260 133 K HN 0.713 nan 8.250 nan 0.000 0.481 134 T N -3.249 111.444 114.554 0.231 0.000 3.200 134 T HA 0.110 4.460 4.350 0.000 0.000 0.284 134 T C 0.306 175.178 174.700 0.286 0.000 1.009 134 T CA 0.172 62.411 62.100 0.231 0.000 0.907 134 T CB 0.518 69.506 68.868 0.199 0.000 1.120 134 T HN 0.312 nan 8.240 nan 0.000 0.534 135 T N -1.313 113.409 114.554 0.279 0.000 2.916 135 T HA 0.781 5.131 4.350 0.000 0.000 0.292 135 T C -0.684 174.161 174.700 0.241 0.000 1.055 135 T CA -0.658 61.599 62.100 0.262 0.000 1.009 135 T CB 2.214 71.272 68.868 0.317 0.000 1.118 135 T HN 0.199 nan 8.240 nan 0.000 0.497 136 S N 0.038 115.865 115.700 0.212 0.000 2.625 136 S HA 0.809 5.279 4.470 0.000 0.000 0.271 136 S C -0.973 173.730 174.600 0.171 0.000 1.161 136 S CA -0.276 58.054 58.200 0.216 0.000 0.820 136 S CB 1.748 65.077 63.200 0.215 0.000 1.137 136 S HN 1.263 nan 8.310 nan 0.000 0.470 137 T N 0.807 115.465 114.554 0.173 0.000 2.653 137 T HA 0.603 4.953 4.350 0.000 0.000 0.306 137 T C -1.981 172.800 174.700 0.136 0.000 1.426 137 T CA -0.535 61.643 62.100 0.131 0.000 1.008 137 T CB 0.547 69.454 68.868 0.065 0.000 1.692 137 T HN 0.607 nan 8.240 nan 0.000 0.483 138 L N 1.700 122.989 121.223 0.110 0.000 2.333 138 L HA 0.570 4.910 4.340 0.000 0.000 0.269 138 L C -0.566 176.338 176.870 0.056 0.000 1.010 138 L CA -1.261 53.638 54.840 0.098 0.000 0.818 138 L CB 1.517 43.641 42.059 0.109 0.000 1.306 138 L HN 0.599 nan 8.230 nan 0.000 0.430 139 D N 1.257 121.679 120.400 0.036 0.000 2.488 139 D HA -0.015 4.625 4.640 0.000 0.000 0.238 139 D C 0.556 176.881 176.300 0.041 0.000 1.138 139 D CA 0.424 54.430 54.000 0.010 0.000 0.873 139 D CB 0.605 41.407 40.800 0.003 0.000 1.183 139 D HN 0.654 nan 8.370 nan 0.000 0.458 140 N N 0.885 119.615 118.700 0.049 0.000 2.204 140 N HA 0.150 4.890 4.740 0.000 0.000 0.219 140 N C 1.082 176.642 175.510 0.082 0.000 1.151 140 N CA -0.081 53.026 53.050 0.095 0.000 0.867 140 N CB 0.758 39.328 38.487 0.138 0.000 1.043 140 N HN 0.478 nan 8.380 nan 0.000 0.516 141 G N 1.021 109.821 108.800 -0.001 0.000 2.225 141 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 141 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 141 G C 0.654 175.379 174.900 -0.293 0.000 0.988 141 G CA 0.604 45.627 45.100 -0.128 0.000 0.625 141 G HN 0.596 nan 8.290 nan 0.000 0.527 142 H N -1.656 117.409 119.070 -0.008 0.000 2.800 142 H HA 0.448 5.004 4.556 0.000 0.000 0.257 142 H C 0.084 175.389 175.328 -0.038 0.000 0.967 142 H CA 0.597 56.633 56.048 -0.021 0.000 1.192 142 H CB 0.829 30.579 29.762 -0.020 0.000 1.441 142 H HN 0.287 nan 8.280 nan 0.000 0.461 143 L N 1.476 122.741 121.223 0.071 0.000 2.409 143 L HA 0.219 4.559 4.340 0.000 0.000 0.262 143 L C 0.354 177.206 176.870 -0.031 0.000 0.992 143 L CA -0.733 54.106 54.840 -0.002 0.000 0.817 143 L CB 1.928 43.973 42.059 -0.023 0.000 1.350 143 L HN 0.117 nan 8.230 nan 0.000 0.411 144 T N -1.070 113.442 114.554 -0.069 0.000 2.828 144 T HA 0.480 4.830 4.350 0.000 0.000 0.290 144 T C 1.340 175.943 174.700 -0.161 0.000 1.019 144 T CA 0.042 62.076 62.100 -0.111 0.000 1.031 144 T CB 0.898 69.679 68.868 -0.146 0.000 1.001 144 T HN 0.678 nan 8.240 nan 0.000 0.531 145 A N 1.466 124.150 122.820 -0.226 0.000 1.917 145 A HA 0.040 4.360 4.320 0.000 0.000 0.219 145 A C 2.686 180.022 177.584 -0.413 0.000 1.182 145 A CA 2.218 54.087 52.037 -0.281 0.000 0.633 145 A CB -1.643 17.181 19.000 -0.293 0.000 0.819 145 A HN 1.302 nan 8.150 nan 0.000 0.448 146 A N -0.905 121.511 122.820 -0.673 0.000 1.908 146 A HA -0.264 4.056 4.320 0.000 0.000 0.218 146 A C 2.141 179.607 177.584 -0.196 0.000 1.181 146 A CA 1.855 53.608 52.037 -0.473 0.000 0.627 146 A CB -0.597 18.156 19.000 -0.411 0.000 0.818 146 A HN 0.691 nan 8.150 nan 0.000 0.445 147 Q N -0.777 118.927 119.800 -0.160 0.000 2.123 147 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 147 Q C 2.059 178.027 176.000 -0.053 0.000 0.966 147 Q CA 1.346 57.092 55.803 -0.094 0.000 0.845 147 Q CB -0.272 28.411 28.738 -0.092 0.000 0.907 147 Q HN 0.759 nan 8.270 nan 0.000 0.439 148 I N 0.446 120.985 120.570 -0.051 0.000 2.179 148 I HA -0.296 3.874 4.170 0.000 0.000 0.242 148 I C 2.156 178.315 176.117 0.071 0.000 1.088 148 I CA 1.166 62.487 61.300 0.035 0.000 1.357 148 I CB -0.247 37.742 38.000 -0.019 0.000 1.051 148 I HN 0.173 nan 8.210 nan 0.000 0.409 149 I N 0.304 120.862 120.570 -0.019 0.000 2.163 149 I HA -0.354 3.816 4.170 0.000 0.000 0.243 149 I C 2.768 178.843 176.117 -0.070 0.000 1.085 149 I CA 1.584 62.868 61.300 -0.028 0.000 1.347 149 I CB -0.446 37.568 38.000 0.023 0.000 1.044 149 I HN 0.348 nan 8.210 nan 0.000 0.408 150 Q N 0.343 120.110 119.800 -0.055 0.000 2.077 150 Q HA -0.345 3.995 4.340 0.000 0.000 0.206 150 Q C 2.284 178.227 176.000 -0.094 0.000 0.989 150 Q CA 2.346 58.105 55.803 -0.073 0.000 0.853 150 Q CB -0.240 28.466 28.738 -0.052 0.000 0.907 150 Q HN 0.560 nan 8.270 nan 0.000 0.418 151 H N -0.695 118.271 119.070 -0.173 0.000 2.290 151 H HA -0.162 4.394 4.556 0.000 0.000 0.298 151 H C 1.659 176.745 175.328 -0.404 0.000 1.087 151 H CA 2.618 58.518 56.048 -0.247 0.000 1.291 151 H CB -0.281 29.341 29.762 -0.234 0.000 1.369 151 H HN 0.442 nan 8.280 nan 0.000 0.492 152 H N -0.274 118.491 119.070 -0.509 0.000 2.372 152 H HA 0.030 4.586 4.556 0.000 0.000 0.301 152 H C 2.254 176.713 175.328 -1.448 0.000 1.065 152 H CA 1.308 56.780 56.048 -0.960 0.000 1.364 152 H CB 0.159 29.404 29.762 -0.861 0.000 1.406 152 H HN 0.511 nan 8.280 nan 0.000 0.521 153 E N 0.194 119.851 120.200 -0.905 0.000 2.110 153 E HA -0.168 4.182 4.350 0.000 0.000 0.193 153 E C 2.292 178.802 176.600 -0.151 0.000 0.988 153 E CA 0.763 56.906 56.400 -0.428 0.000 0.804 153 E CB -0.062 29.570 29.700 -0.113 0.000 0.745 153 E HN 0.501 nan 8.360 nan 0.000 0.458 154 A N 1.054 123.725 122.820 -0.248 0.000 1.930 154 A HA -0.135 4.185 4.320 0.000 0.000 0.217 154 A C 2.123 179.637 177.584 -0.117 0.000 1.175 154 A CA 0.848 52.797 52.037 -0.147 0.000 0.627 154 A CB -0.441 18.466 19.000 -0.156 0.000 0.815 154 A HN 0.125 nan 8.150 nan 0.000 0.443 155 I N -1.607 118.808 120.570 -0.258 0.000 2.252 155 I HA -0.261 3.910 4.170 0.000 0.000 0.245 155 I C 2.375 178.623 176.117 0.218 0.000 1.102 155 I CA 0.970 62.205 61.300 -0.109 0.000 1.385 155 I CB -0.362 37.513 38.000 -0.209 0.000 1.064 155 I HN 0.487 nan 8.210 nan 0.000 0.414 156 W N 1.478 122.915 121.300 0.229 0.000 2.388 156 W HA 0.131 4.791 4.660 -0.000 0.000 0.294 156 W C 1.567 178.223 176.519 0.228 0.000 1.212 156 W CA -0.069 57.475 57.345 0.331 0.000 1.271 156 W CB -1.216 28.399 29.460 0.258 0.000 1.126 156 W HN -0.027 nan 8.180 nan 0.000 0.535 157 A N 0.959 124.086 122.820 0.511 0.000 2.537 157 A HA 0.397 4.717 4.320 0.000 0.000 0.260 157 A C 1.512 179.219 177.584 0.205 0.000 1.082 157 A CA 1.560 53.862 52.037 0.441 0.000 0.765 157 A CB -0.641 18.588 19.000 0.381 0.000 1.019 157 A HN 0.823 nan 8.150 nan 0.000 0.507 158 G N 3.053 111.947 108.800 0.157 0.000 2.498 158 G HA2 -0.435 3.525 3.960 0.000 0.000 0.229 158 G HA3 -0.435 3.525 3.960 0.000 0.000 0.229 158 G C 1.297 176.176 174.900 -0.034 0.000 1.156 158 G CA 1.131 46.267 45.100 0.059 0.000 0.680 158 G HN 1.380 nan 8.290 nan 0.000 0.512 159 R N -0.463 119.964 120.500 -0.123 0.000 2.127 159 R HA 0.519 4.859 4.340 0.000 0.000 0.217 159 R C 2.130 178.037 176.300 -0.655 0.000 1.074 159 R CA 1.847 57.702 56.100 -0.407 0.000 0.991 159 R CB -0.303 29.669 30.300 -0.547 0.000 0.895 159 R HN 0.462 nan 8.270 nan 0.000 0.450 160 F N 0.453 120.352 119.950 -0.085 0.000 2.711 160 F HA 0.366 4.893 4.527 0.000 0.000 0.296 160 F C 0.083 175.888 175.800 0.009 0.000 1.096 160 F CA -0.702 57.204 58.000 -0.158 0.000 1.280 160 F CB 0.546 39.473 39.000 -0.121 0.000 1.060 160 F HN -0.020 nan 8.300 nan 0.000 0.608 161 L N -3.205 118.114 121.223 0.160 0.000 2.600 161 L HA 0.769 5.109 4.340 0.000 0.000 0.257 161 L C -0.732 176.156 176.870 0.030 0.000 1.048 161 L CA -0.942 53.932 54.840 0.056 0.000 0.869 161 L CB 1.322 43.338 42.059 -0.072 0.000 1.482 161 L HN -0.330 nan 8.230 nan 0.000 0.408 162 T N 0.913 115.460 114.554 -0.012 0.000 2.797 162 T HA 0.642 4.992 4.350 0.000 0.000 0.279 162 T C -0.587 174.088 174.700 -0.042 0.000 0.991 162 T CA 0.112 62.233 62.100 0.036 0.000 0.979 162 T CB 0.484 69.385 68.868 0.054 0.000 0.943 162 T HN 0.352 nan 8.240 nan 0.000 0.444 163 F N 2.501 122.511 119.950 0.099 0.000 2.456 163 F HA 0.318 4.845 4.527 -0.000 0.000 0.358 163 F C 0.747 176.590 175.800 0.073 0.000 1.095 163 F CA -0.680 57.378 58.000 0.096 0.000 1.216 163 F CB 0.376 39.435 39.000 0.098 0.000 1.125 163 F HN 0.265 nan 8.300 nan 0.000 0.549 164 L N 3.002 124.354 121.223 0.215 0.000 2.417 164 L HA 0.239 4.579 4.340 0.000 0.000 0.268 164 L C 0.385 177.346 176.870 0.151 0.000 1.158 164 L CA -0.397 54.530 54.840 0.145 0.000 0.819 164 L CB 0.705 42.827 42.059 0.105 0.000 1.112 164 L HN 0.591 nan 8.230 nan 0.000 0.458 165 S N 1.223 116.984 115.700 0.102 0.000 2.617 165 S HA 0.552 5.022 4.470 0.000 0.000 0.269 165 S C 0.471 175.112 174.600 0.068 0.000 1.292 165 S CA -0.826 57.422 58.200 0.079 0.000 1.010 165 S CB 1.332 64.567 63.200 0.058 0.000 0.944 165 S HN 0.473 nan 8.310 nan 0.000 0.536 166 L N 0.000 121.258 121.223 0.059 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.870 54.840 0.050 0.000 0.813 166 L CB 0.000 42.086 42.059 0.044 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502