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 1p7g_1_K DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.590 174.600 -0.017 0.000 1.055 12 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 12 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 13 V N 3.394 123.298 119.914 -0.017 0.000 2.628 13 V HA 0.929 5.048 4.120 -0.000 0.000 0.306 13 V C 0.363 176.454 176.094 -0.005 0.000 1.045 13 V CA -0.439 61.853 62.300 -0.013 0.000 0.905 13 V CB 1.888 33.699 31.823 -0.019 0.000 0.997 13 V HN 0.905 nan 8.190 nan 0.000 0.436 14 T N 2.041 116.595 114.554 0.000 0.000 2.868 14 T HA 0.765 5.115 4.350 -0.000 0.000 0.306 14 T C -0.896 173.807 174.700 0.005 0.000 1.224 14 T CA 0.053 62.153 62.100 -0.001 0.000 1.012 14 T CB 2.007 70.871 68.868 -0.007 0.000 1.221 14 T HN 1.098 nan 8.240 nan 0.000 0.499 15 T N 0.994 115.547 114.554 -0.002 0.000 2.916 15 T HA 0.686 5.036 4.350 -0.000 0.000 0.305 15 T C -1.547 173.126 174.700 -0.044 0.000 1.119 15 T CA -1.134 60.964 62.100 -0.003 0.000 1.008 15 T CB 1.634 70.517 68.868 0.025 0.000 1.129 15 T HN 0.424 nan 8.240 nan 0.000 0.480 16 K N 2.672 123.020 120.400 -0.087 0.000 2.253 16 K HA 0.461 4.780 4.320 -0.000 0.000 0.277 16 K C 0.129 176.533 176.600 -0.327 0.000 1.053 16 K CA -0.756 55.425 56.287 -0.176 0.000 0.892 16 K CB 1.058 33.444 32.500 -0.189 0.000 1.102 16 K HN 0.468 nan 8.250 nan 0.000 0.469 17 R N 1.744 122.090 120.500 -0.256 0.000 2.649 17 R HA 0.315 4.655 4.340 -0.000 0.000 0.270 17 R C 0.031 176.074 176.300 -0.428 0.000 1.105 17 R CA -0.364 55.585 56.100 -0.252 0.000 1.193 17 R CB 0.027 30.274 30.300 -0.088 0.000 1.120 17 R HN 0.423 nan 8.270 nan 0.000 0.561 18 Y N -1.151 119.146 120.300 -0.006 0.000 2.528 18 Y HA 0.448 4.998 4.550 -0.000 0.000 0.335 18 Y C 0.717 176.551 175.900 -0.110 0.000 1.093 18 Y CA -0.483 57.600 58.100 -0.028 0.000 1.134 18 Y CB 2.017 40.427 38.460 -0.083 0.000 1.253 18 Y HN 0.605 nan 8.280 nan 0.000 0.478 19 T N -0.848 113.737 114.554 0.052 0.000 2.896 19 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 19 T C -1.412 173.260 174.700 -0.047 0.000 1.108 19 T CA -0.967 61.116 62.100 -0.028 0.000 1.004 19 T CB 1.426 70.296 68.868 0.004 0.000 1.159 19 T HN 0.488 nan 8.240 nan 0.000 0.499 20 L N 3.835 124.989 121.223 -0.114 0.000 2.433 20 L HA 0.427 4.766 4.340 -0.000 0.000 0.275 20 L C -2.080 174.784 176.870 -0.010 0.000 1.128 20 L CA -1.416 53.322 54.840 -0.171 0.000 0.875 20 L CB 0.008 41.899 42.059 -0.280 0.000 1.171 20 L HN 0.524 nan 8.230 nan 0.000 0.463 21 P HA 0.329 nan 4.420 nan 0.000 0.280 21 P C -2.713 174.687 177.300 0.166 0.000 1.244 21 P CA -1.513 61.691 63.100 0.172 0.000 0.784 21 P CB 0.419 32.283 31.700 0.274 0.000 0.913 22 P HA 0.131 nan 4.420 nan 0.000 0.269 22 P C 0.087 177.271 177.300 -0.193 0.000 1.215 22 P CA 0.072 63.161 63.100 -0.018 0.000 0.780 22 P CB 0.407 32.076 31.700 -0.052 0.000 0.898 23 L N 4.001 124.947 121.223 -0.461 0.000 2.436 23 L HA 0.159 4.499 4.340 -0.000 0.000 0.265 23 L C -1.161 175.353 176.870 -0.593 0.000 1.168 23 L CA -1.250 53.143 54.840 -0.745 0.000 0.815 23 L CB 0.367 41.840 42.059 -0.976 0.000 1.109 23 L HN 0.378 nan 8.230 nan 0.000 0.462 24 P HA 0.008 nan 4.420 nan 0.000 0.231 24 P C -1.307 175.746 177.300 -0.413 0.000 1.168 24 P CA 0.793 63.585 63.100 -0.513 0.000 0.779 24 P CB 0.263 31.722 31.700 -0.401 0.000 0.844 25 Y N -3.078 117.137 120.300 -0.141 0.000 2.677 25 Y HA 0.781 5.331 4.550 -0.001 0.000 0.334 25 Y C -0.141 175.638 175.900 -0.201 0.000 1.154 25 Y CA -3.128 54.895 58.100 -0.128 0.000 1.070 25 Y CB 0.051 38.467 38.460 -0.074 0.000 1.294 25 Y HN -0.264 nan 8.280 nan 0.000 0.475 26 A N 0.083 122.953 122.820 0.084 0.000 2.366 26 A HA 0.269 4.589 4.320 -0.000 0.000 0.249 26 A C 0.053 177.667 177.584 0.049 0.000 1.084 26 A CA -0.340 51.662 52.037 -0.058 0.000 0.794 26 A CB -0.334 18.659 19.000 -0.013 0.000 1.034 26 A HN 0.806 nan 8.150 nan 0.000 0.491 27 Y N 0.924 121.262 120.300 0.063 0.000 2.298 27 Y HA -0.214 4.335 4.550 -0.001 0.000 0.287 27 Y C 2.191 178.141 175.900 0.084 0.000 1.164 27 Y CA 2.034 60.175 58.100 0.068 0.000 1.229 27 Y CB -0.316 38.174 38.460 0.050 0.000 0.977 27 Y HN 0.821 nan 8.280 nan 0.000 0.538 28 N N -0.507 118.318 118.700 0.208 0.000 2.230 28 N HA 0.158 4.898 4.740 -0.000 0.000 0.202 28 N C 1.420 176.974 175.510 0.073 0.000 1.119 28 N CA 0.707 53.836 53.050 0.131 0.000 0.851 28 N CB -0.335 38.214 38.487 0.102 0.000 0.990 28 N HN 0.185 nan 8.380 nan 0.000 0.497 29 A N 0.852 123.702 122.820 0.051 0.000 2.070 29 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 29 A C 1.937 179.478 177.584 -0.071 0.000 1.159 29 A CA 0.658 52.677 52.037 -0.029 0.000 0.656 29 A CB -0.407 18.550 19.000 -0.070 0.000 0.800 29 A HN 0.326 nan 8.150 nan 0.000 0.453 30 L N -0.433 120.765 121.223 -0.041 0.000 2.640 30 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 30 L C 0.191 177.150 176.870 0.149 0.000 1.123 30 L CA -0.335 54.529 54.840 0.039 0.000 0.900 30 L CB -0.202 41.872 42.059 0.025 0.000 1.146 30 L HN 0.331 nan 8.230 nan 0.000 0.484 31 E N 2.176 122.415 120.200 0.065 0.000 2.404 31 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 31 E C -1.302 175.177 176.600 -0.201 0.000 1.074 31 E CA -1.216 55.174 56.400 -0.016 0.000 0.917 31 E CB 0.717 30.414 29.700 -0.006 0.000 0.965 31 E HN -0.013 nan 8.360 nan 0.000 0.433 32 P HA -0.119 nan 4.420 nan 0.000 0.231 32 P C 0.552 177.750 177.300 -0.171 0.000 1.168 32 P CA 0.970 63.892 63.100 -0.297 0.000 0.779 32 P CB 0.138 31.645 31.700 -0.322 0.000 0.844 33 Y N 1.277 121.682 120.300 0.175 0.000 2.102 33 Y HA -0.116 4.434 4.550 -0.000 0.000 0.280 33 Y C 1.691 177.845 175.900 0.424 0.000 1.178 33 Y CA 0.768 59.039 58.100 0.286 0.000 1.146 33 Y CB -1.070 37.510 38.460 0.200 0.000 0.968 33 Y HN -0.071 nan 8.280 nan 0.000 0.504 34 I N 0.113 120.957 120.570 0.457 0.000 2.512 34 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 34 I C -0.231 176.064 176.117 0.298 0.000 1.069 34 I CA -1.046 60.539 61.300 0.475 0.000 1.056 34 I CB 1.695 40.016 38.000 0.535 0.000 1.229 34 I HN -0.090 nan 8.210 nan 0.000 0.429 35 S N 4.149 119.992 115.700 0.239 0.000 2.573 35 S HA 0.248 4.718 4.470 -0.000 0.000 0.277 35 S C 1.282 175.985 174.600 0.171 0.000 1.346 35 S CA 0.039 58.329 58.200 0.150 0.000 1.034 35 S CB 1.584 64.842 63.200 0.097 0.000 0.879 35 S HN 0.764 nan 8.310 nan 0.000 0.528 36 A N 1.053 123.951 122.820 0.131 0.000 2.015 36 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 36 A C 2.127 179.758 177.584 0.078 0.000 1.163 36 A CA 1.478 53.602 52.037 0.144 0.000 0.646 36 A CB -0.929 18.151 19.000 0.133 0.000 0.806 36 A HN 1.024 nan 8.150 nan 0.000 0.448 37 E N -0.149 120.088 120.200 0.062 0.000 2.047 37 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 37 E C 0.734 177.372 176.600 0.063 0.000 0.987 37 E CA 0.268 56.682 56.400 0.025 0.000 0.799 37 E CB -0.167 29.554 29.700 0.034 0.000 0.752 37 E HN 0.639 nan 8.360 nan 0.000 0.449 41 L N 0.659 121.886 121.223 0.007 0.000 2.056 41 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 41 L C 2.227 179.239 176.870 0.237 0.000 1.078 41 L CA 1.798 56.675 54.840 0.061 0.000 0.749 41 L CB -0.471 41.641 42.059 0.088 0.000 0.901 41 L HN 0.405 nan 8.230 nan 0.000 0.433 42 H N -1.548 117.703 119.070 0.301 0.000 2.422 42 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 42 H C 2.291 177.952 175.328 0.555 0.000 1.098 42 H CA 1.624 57.954 56.048 0.470 0.000 1.315 42 H CB 0.302 30.466 29.762 0.670 0.000 1.382 42 H HN 0.396 nan 8.280 nan 0.000 0.523 43 H N -0.006 119.291 119.070 0.377 0.000 2.284 43 H HA -0.046 4.510 4.556 -0.001 0.000 0.314 43 H C 2.201 177.601 175.328 0.120 0.000 1.058 43 H CA 0.786 56.980 56.048 0.242 0.000 1.394 43 H CB 0.338 30.099 29.762 -0.001 0.000 1.431 43 H HN 0.408 nan 8.280 nan 0.000 0.537 44 Q N 0.064 119.840 119.800 -0.039 0.000 2.152 44 Q HA -0.149 4.190 4.340 -0.000 0.000 0.206 44 Q C 2.100 177.993 176.000 -0.179 0.000 0.985 44 Q CA 1.363 57.065 55.803 -0.169 0.000 0.863 44 Q CB 0.249 28.930 28.738 -0.096 0.000 0.904 44 Q HN 0.331 nan 8.270 nan 0.000 0.422 45 K N -0.757 119.537 120.400 -0.177 0.000 2.161 45 K HA 0.055 4.374 4.320 -0.000 0.000 0.205 45 K C 1.954 178.320 176.600 -0.390 0.000 1.035 45 K CA 0.831 56.934 56.287 -0.306 0.000 0.970 45 K CB -0.588 31.660 32.500 -0.422 0.000 0.866 45 K HN 0.274 nan 8.250 nan 0.000 0.461 46 H N 0.493 119.435 119.070 -0.212 0.000 2.261 46 H HA -0.087 4.468 4.556 -0.000 0.000 0.301 46 H C 2.266 177.223 175.328 -0.617 0.000 1.067 46 H CA 1.758 57.545 56.048 -0.434 0.000 1.297 46 H CB -0.539 28.975 29.762 -0.415 0.000 1.377 46 H HN 0.445 nan 8.280 nan 0.000 0.492 47 H N 0.397 119.332 119.070 -0.225 0.000 2.352 47 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 47 H C 2.487 177.718 175.328 -0.163 0.000 1.097 47 H CA 1.384 57.338 56.048 -0.157 0.000 1.311 47 H CB 0.385 30.288 29.762 0.235 0.000 1.377 47 H HN 0.171 nan 8.280 nan 0.000 0.504 48 Q N 0.498 120.223 119.800 -0.125 0.000 2.124 48 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 48 Q C 2.454 178.335 176.000 -0.199 0.000 0.977 48 Q CA 1.673 57.352 55.803 -0.206 0.000 0.850 48 Q CB -0.679 27.921 28.738 -0.231 0.000 0.901 48 Q HN 0.565 nan 8.270 nan 0.000 0.429 49 G N -1.201 107.422 108.800 -0.294 0.000 2.432 49 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 49 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 49 G C 0.741 175.520 174.900 -0.203 0.000 1.135 49 G CA 0.957 45.883 45.100 -0.290 0.000 0.767 49 G HN 0.403 nan 8.290 nan 0.000 0.550 50 Y N 0.315 120.654 120.300 0.064 0.000 2.243 50 Y HA 0.076 4.626 4.550 -0.000 0.000 0.293 50 Y C 2.907 178.792 175.900 -0.026 0.000 1.124 50 Y CA -0.186 57.985 58.100 0.118 0.000 1.159 50 Y CB -0.947 37.538 38.460 0.041 0.000 1.008 50 Y HN 0.019 nan 8.280 nan 0.000 0.527 51 V N 0.895 120.835 119.914 0.043 0.000 2.287 51 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 51 V C 1.990 178.023 176.094 -0.102 0.000 1.053 51 V CA 2.227 64.436 62.300 -0.151 0.000 1.027 51 V CB -0.651 31.014 31.823 -0.264 0.000 0.646 51 V HN 0.415 nan 8.190 nan 0.000 0.447 52 N N 0.885 119.512 118.700 -0.121 0.000 2.069 52 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 52 N C 1.876 177.276 175.510 -0.184 0.000 1.031 52 N CA 1.710 54.684 53.050 -0.126 0.000 0.852 52 N CB -0.959 37.452 38.487 -0.128 0.000 1.018 52 N HN 0.511 nan 8.380 nan 0.000 0.423 53 G N 0.363 108.926 108.800 -0.394 0.000 2.418 53 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 53 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 53 G C 1.644 176.333 174.900 -0.350 0.000 1.158 53 G CA 1.221 45.791 45.100 -0.885 0.000 0.771 53 G HN 0.467 nan 8.290 nan 0.000 0.545 54 A N 1.469 124.232 122.820 -0.095 0.000 1.858 54 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 54 A C 2.298 179.955 177.584 0.122 0.000 1.190 54 A CA 1.956 54.055 52.037 0.104 0.000 0.617 54 A CB -0.552 18.473 19.000 0.042 0.000 0.827 54 A HN 0.344 nan 8.150 nan 0.000 0.443 55 N N 0.416 119.172 118.700 0.094 0.000 2.166 55 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 55 N C 1.804 177.348 175.510 0.057 0.000 1.019 55 N CA 1.490 54.597 53.050 0.096 0.000 0.856 55 N CB -0.582 37.938 38.487 0.055 0.000 0.993 55 N HN 0.491 nan 8.380 nan 0.000 0.426 56 A N 0.735 123.566 122.820 0.019 0.000 1.972 56 A HA 0.070 4.389 4.320 -0.000 0.000 0.219 56 A C 2.305 179.926 177.584 0.061 0.000 1.169 56 A CA 1.715 53.766 52.037 0.024 0.000 0.635 56 A CB -0.528 18.468 19.000 -0.005 0.000 0.810 56 A HN 0.317 nan 8.150 nan 0.000 0.446 57 A N -0.495 122.381 122.820 0.092 0.000 1.970 57 A HA 0.140 4.459 4.320 -0.000 0.000 0.216 57 A C 2.062 179.714 177.584 0.113 0.000 1.170 57 A CA 1.080 53.188 52.037 0.119 0.000 0.645 57 A CB -0.438 18.663 19.000 0.168 0.000 0.816 57 A HN 0.441 nan 8.150 nan 0.000 0.447 58 L N -0.674 120.622 121.223 0.122 0.000 2.201 58 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 58 L C 2.565 179.491 176.870 0.094 0.000 1.105 58 L CA 1.464 56.376 54.840 0.120 0.000 0.775 58 L CB -0.283 41.858 42.059 0.135 0.000 0.913 58 L HN 0.442 nan 8.230 nan 0.000 0.440 59 E N 0.951 121.198 120.200 0.078 0.000 2.072 59 E HA -0.199 4.150 4.350 -0.000 0.000 0.191 59 E C 2.029 178.676 176.600 0.077 0.000 0.985 59 E CA 1.496 57.934 56.400 0.064 0.000 0.801 59 E CB 0.070 29.798 29.700 0.047 0.000 0.750 59 E HN 0.300 nan 8.360 nan 0.000 0.452 60 K N -0.119 120.331 120.400 0.083 0.000 2.097 60 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 60 K C 2.306 178.988 176.600 0.137 0.000 1.050 60 K CA 1.212 57.555 56.287 0.093 0.000 0.938 60 K CB -0.181 32.361 32.500 0.071 0.000 0.718 60 K HN 0.154 nan 8.250 nan 0.000 0.442 61 L N 1.134 122.439 121.223 0.137 0.000 2.017 61 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 61 L C 2.695 179.697 176.870 0.221 0.000 1.073 61 L CA 1.350 56.309 54.840 0.198 0.000 0.745 61 L CB -0.340 41.812 42.059 0.155 0.000 0.894 61 L HN 0.285 nan 8.230 nan 0.000 0.432 62 E N 0.480 120.761 120.200 0.135 0.000 2.058 62 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 62 E C 2.178 178.824 176.600 0.078 0.000 0.997 62 E CA 1.397 57.850 56.400 0.089 0.000 0.801 62 E CB 0.118 29.853 29.700 0.059 0.000 0.746 62 E HN 0.351 nan 8.360 nan 0.000 0.450 63 K N -0.206 120.251 120.400 0.095 0.000 2.063 63 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 63 K C 2.076 178.739 176.600 0.104 0.000 1.048 63 K CA 1.506 57.843 56.287 0.082 0.000 0.928 63 K CB -0.377 32.175 32.500 0.086 0.000 0.713 63 K HN 0.173 nan 8.250 nan 0.000 0.442 64 F N 2.156 122.119 119.950 0.021 0.000 2.075 64 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 64 F C 2.085 177.896 175.800 0.019 0.000 1.113 64 F CA 1.475 59.487 58.000 0.021 0.000 1.218 64 F CB -0.212 38.803 39.000 0.025 0.000 0.984 64 F HN -0.158 nan 8.300 nan 0.000 0.472 65 R N 0.455 120.802 120.500 -0.255 0.000 2.091 65 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 65 R C 1.997 178.148 176.300 -0.249 0.000 1.136 65 R CA 1.794 57.686 56.100 -0.347 0.000 0.959 65 R CB -0.405 29.846 30.300 -0.082 0.000 0.856 65 R HN 0.305 nan 8.270 nan 0.000 0.437 66 K N -0.238 120.083 120.400 -0.131 0.000 2.555 66 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 66 K C 0.808 177.346 176.600 -0.104 0.000 1.032 66 K CA 0.565 56.798 56.287 -0.090 0.000 1.004 66 K CB 0.295 32.771 32.500 -0.039 0.000 0.804 66 K HN 0.417 nan 8.250 nan 0.000 0.496 67 G N 2.033 110.731 108.800 -0.170 0.000 2.179 67 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.257 67 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.257 67 G C 0.416 175.286 174.900 -0.049 0.000 1.010 67 G CA 0.692 45.711 45.100 -0.135 0.000 0.736 67 G HN 0.535 nan 8.290 nan 0.000 0.513 68 E N -0.466 119.720 120.200 -0.022 0.000 2.385 68 E HA 0.478 4.827 4.350 -0.000 0.000 0.194 68 E C 1.266 177.891 176.600 0.040 0.000 1.013 68 E CA 0.765 57.171 56.400 0.010 0.000 0.866 68 E CB 0.377 30.084 29.700 0.013 0.000 0.832 68 E HN 0.924 nan 8.360 nan 0.000 0.500 69 A N 0.416 123.282 122.820 0.077 0.000 2.583 69 A HA 0.447 4.767 4.320 -0.000 0.000 0.289 69 A C -1.022 176.687 177.584 0.207 0.000 1.151 69 A CA -0.863 51.244 52.037 0.116 0.000 0.695 69 A CB 1.484 20.550 19.000 0.110 0.000 1.290 69 A HN -0.147 nan 8.150 nan 0.000 0.419 70 Q N -0.473 119.426 119.800 0.164 0.000 2.166 70 Q HA 0.742 5.082 4.340 -0.000 0.000 0.226 70 Q C -0.921 175.137 176.000 0.097 0.000 0.989 70 Q CA -0.417 55.488 55.803 0.170 0.000 0.966 70 Q CB 1.927 30.718 28.738 0.088 0.000 1.173 70 Q HN 0.762 nan 8.270 nan 0.000 0.509 71 I N 0.170 120.714 120.570 -0.043 0.000 2.753 71 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 71 I C -1.622 174.394 176.117 -0.169 0.000 1.425 71 I CA -0.411 60.792 61.300 -0.161 0.000 1.039 71 I CB 2.247 39.990 38.000 -0.428 0.000 1.349 71 I HN 0.430 nan 8.210 nan 0.000 0.430 72 D N 7.108 127.444 120.400 -0.106 0.000 2.468 72 D HA 0.121 4.761 4.640 -0.000 0.000 0.218 72 D C 0.888 177.126 176.300 -0.104 0.000 1.155 72 D CA -0.115 53.836 54.000 -0.081 0.000 0.924 72 D CB 0.878 41.654 40.800 -0.040 0.000 1.029 72 D HN 0.545 nan 8.370 nan 0.000 0.515 73 I N 4.094 124.573 120.570 -0.150 0.000 2.264 73 I HA -0.187 3.982 4.170 -0.000 0.000 0.248 73 I C 2.268 178.343 176.117 -0.070 0.000 1.111 73 I CA 1.291 62.500 61.300 -0.150 0.000 1.382 73 I CB -0.091 37.800 38.000 -0.181 0.000 1.060 73 I HN 0.355 nan 8.210 nan 0.000 0.418 74 R N 0.237 120.708 120.500 -0.049 0.000 2.075 74 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 74 R C 2.268 178.561 176.300 -0.011 0.000 1.126 74 R CA 1.387 57.474 56.100 -0.023 0.000 0.963 74 R CB -0.389 29.899 30.300 -0.019 0.000 0.858 74 R HN 0.404 nan 8.270 nan 0.000 0.435 75 A N 0.343 123.154 122.820 -0.016 0.000 1.858 75 A HA -0.112 4.207 4.320 -0.000 0.000 0.216 75 A C 2.238 179.832 177.584 0.018 0.000 1.190 75 A CA 1.784 53.820 52.037 -0.002 0.000 0.617 75 A CB -0.667 18.329 19.000 -0.005 0.000 0.827 75 A HN 0.224 nan 8.150 nan 0.000 0.443 76 V N 0.211 120.131 119.914 0.010 0.000 2.427 76 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 76 V C 2.450 178.579 176.094 0.059 0.000 1.051 76 V CA 1.632 63.955 62.300 0.039 0.000 1.048 76 V CB -0.766 31.067 31.823 0.017 0.000 0.666 76 V HN 0.528 nan 8.190 nan 0.000 0.456 77 L N -0.705 120.539 121.223 0.034 0.000 2.217 77 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 77 L C 2.745 179.654 176.870 0.065 0.000 1.107 77 L CA 1.221 56.090 54.840 0.050 0.000 0.783 77 L CB -0.507 41.569 42.059 0.028 0.000 0.919 77 L HN 0.251 nan 8.230 nan 0.000 0.442 78 R N 0.043 120.575 120.500 0.053 0.000 2.073 78 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 78 R C 1.894 178.250 176.300 0.094 0.000 1.120 78 R CA 1.405 57.540 56.100 0.058 0.000 0.967 78 R CB -0.158 30.157 30.300 0.025 0.000 0.862 78 R HN 0.291 nan 8.270 nan 0.000 0.436 79 D N 0.846 121.306 120.400 0.099 0.000 2.087 79 D HA -0.186 4.454 4.640 -0.000 0.000 0.192 79 D C 1.805 178.255 176.300 0.250 0.000 0.993 79 D CA 0.931 55.028 54.000 0.162 0.000 0.828 79 D CB -0.446 40.477 40.800 0.205 0.000 0.968 79 D HN 0.004 nan 8.370 nan 0.000 0.448 80 L N 0.781 122.132 121.223 0.213 0.000 2.021 80 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 80 L C 2.321 179.289 176.870 0.164 0.000 1.074 80 L CA 1.968 56.929 54.840 0.202 0.000 0.760 80 L CB -1.096 41.050 42.059 0.145 0.000 0.889 80 L HN -0.002 nan 8.230 nan 0.000 0.433 81 S N -1.352 114.428 115.700 0.134 0.000 2.359 81 S HA -0.295 4.174 4.470 -0.000 0.000 0.223 81 S C 2.058 176.732 174.600 0.124 0.000 1.039 81 S CA 1.717 59.980 58.200 0.106 0.000 1.042 81 S CB -0.792 62.471 63.200 0.105 0.000 0.915 81 S HN 0.536 nan 8.310 nan 0.000 0.439 82 F N 1.586 121.546 119.950 0.016 0.000 2.046 82 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 82 F C 2.150 177.960 175.800 0.016 0.000 1.123 82 F CA 2.506 60.512 58.000 0.010 0.000 1.199 82 F CB -0.924 38.018 39.000 -0.097 0.000 0.972 82 F HN 0.401 nan 8.300 nan 0.000 0.474 83 H N -0.955 118.224 119.070 0.180 0.000 2.357 83 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 83 H C 1.995 177.271 175.328 -0.088 0.000 1.082 83 H CA 1.456 57.542 56.048 0.064 0.000 1.342 83 H CB -0.333 29.570 29.762 0.235 0.000 1.389 83 H HN 0.325 nan 8.280 nan 0.000 0.511 84 L N 0.969 122.211 121.223 0.033 0.000 2.046 84 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 84 L C 1.506 178.258 176.870 -0.196 0.000 1.077 84 L CA 1.775 56.537 54.840 -0.130 0.000 0.747 84 L CB -0.684 41.295 42.059 -0.134 0.000 0.896 84 L HN 0.196 nan 8.230 nan 0.000 0.432 85 N N -0.888 117.688 118.700 -0.207 0.000 2.166 85 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 85 N C 1.764 176.992 175.510 -0.471 0.000 1.019 85 N CA 0.961 53.840 53.050 -0.285 0.000 0.856 85 N CB -0.356 38.048 38.487 -0.138 0.000 0.993 85 N HN 0.551 nan 8.380 nan 0.000 0.426 86 G N -0.121 108.252 108.800 -0.712 0.000 2.421 86 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 86 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 86 G C 1.320 175.969 174.900 -0.418 0.000 1.171 86 G CA 1.114 45.450 45.100 -1.274 0.000 0.775 86 G HN 0.379 nan 8.290 nan 0.000 0.543 87 H N 0.990 119.910 119.070 -0.249 0.000 2.293 87 H HA 0.053 4.609 4.556 -0.000 0.000 0.300 87 H C 2.501 177.787 175.328 -0.071 0.000 1.082 87 H CA 1.601 57.652 56.048 0.006 0.000 1.308 87 H CB -0.438 29.338 29.762 0.022 0.000 1.375 87 H HN 0.315 nan 8.280 nan 0.000 0.495 88 I N -0.037 120.306 120.570 -0.378 0.000 2.163 88 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 88 I C 2.522 178.400 176.117 -0.398 0.000 1.085 88 I CA 1.272 62.322 61.300 -0.417 0.000 1.347 88 I CB -0.329 37.462 38.000 -0.349 0.000 1.044 88 I HN 0.253 nan 8.210 nan 0.000 0.408 89 L N -0.379 120.522 121.223 -0.537 0.000 2.017 89 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 89 L C 2.637 179.124 176.870 -0.639 0.000 1.073 89 L CA 1.591 55.956 54.840 -0.792 0.000 0.745 89 L CB -0.838 40.293 42.059 -1.547 0.000 0.894 89 L HN 0.285 nan 8.230 nan 0.000 0.432 90 H N -1.059 117.677 119.070 -0.558 0.000 2.387 90 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 90 H C 2.510 177.519 175.328 -0.532 0.000 1.090 90 H CA 1.579 57.239 56.048 -0.647 0.000 1.332 90 H CB -0.018 29.083 29.762 -1.101 0.000 1.386 90 H HN 0.182 nan 8.280 nan 0.000 0.516 91 S N -0.296 115.342 115.700 -0.102 0.000 2.419 91 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 91 S C 2.013 176.649 174.600 0.061 0.000 1.019 91 S CA 1.106 59.392 58.200 0.144 0.000 0.982 91 S CB -0.080 63.125 63.200 0.009 0.000 0.789 91 S HN 0.334 nan 8.310 nan 0.000 0.490 92 I N -0.414 120.123 120.570 -0.055 0.000 2.731 92 I HA 0.005 4.174 4.170 -0.000 0.000 0.260 92 I C 1.964 178.124 176.117 0.072 0.000 1.138 92 I CA 0.424 61.722 61.300 -0.003 0.000 1.461 92 I CB -0.207 37.758 38.000 -0.059 0.000 1.128 92 I HN 0.191 nan 8.210 nan 0.000 0.438 93 F N 1.437 121.274 119.950 -0.188 0.000 2.120 93 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 93 F C 1.990 177.824 175.800 0.056 0.000 1.095 93 F CA 1.529 59.452 58.000 -0.129 0.000 1.249 93 F CB -0.574 38.206 39.000 -0.366 0.000 0.995 93 F HN 0.044 nan 8.300 nan 0.000 0.480 94 W N 1.450 122.816 121.300 0.110 0.000 2.353 94 W HA -0.141 4.519 4.660 0.000 0.000 0.319 94 W C -0.067 176.466 176.519 0.023 0.000 1.207 94 W CA 0.785 58.131 57.345 0.001 0.000 1.291 94 W CB -2.193 27.268 29.460 0.002 0.000 1.159 94 W HN -0.002 nan 8.180 nan 0.000 0.478 95 P HA -0.127 nan 4.420 nan 0.000 0.223 95 P C -0.053 177.317 177.300 0.115 0.000 1.151 95 P CA 1.203 64.394 63.100 0.153 0.000 0.787 95 P CB -0.294 31.469 31.700 0.105 0.000 0.788 99 P HA 0.314 nan 4.420 nan 0.000 0.266 99 P C -2.491 174.776 177.300 -0.056 0.000 1.195 99 P CA -0.361 62.667 63.100 -0.120 0.000 0.768 99 P CB -0.255 31.403 31.700 -0.069 0.000 0.838 100 P HA -0.026 nan 4.420 nan 0.000 0.263 100 P C 1.032 178.338 177.300 0.010 0.000 1.175 100 P CA 1.723 64.832 63.100 0.014 0.000 0.761 100 P CB 0.067 31.841 31.700 0.123 0.000 0.794 101 G N 2.850 111.650 108.800 -0.000 0.000 3.178 101 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.200 101 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.200 101 G C 1.199 176.099 174.900 -0.000 0.000 1.831 101 G CA 0.318 45.422 45.100 0.006 0.000 1.470 101 G HN 0.562 nan 8.290 nan 0.000 0.591 102 K N 1.661 122.057 120.400 -0.007 0.000 2.228 102 K HA 0.311 4.631 4.320 -0.000 0.000 0.202 102 K C 1.319 177.903 176.600 -0.027 0.000 1.051 102 K CA 1.285 57.569 56.287 -0.005 0.000 0.960 102 K CB -0.291 32.210 32.500 0.001 0.000 0.743 102 K HN 0.662 nan 8.250 nan 0.000 0.458 103 G N -0.488 108.273 108.800 -0.065 0.000 2.441 103 G HA2 0.553 4.513 3.960 -0.000 0.000 0.334 103 G HA3 0.553 4.513 3.960 -0.000 0.000 0.334 103 G C -0.446 174.382 174.900 -0.120 0.000 1.161 103 G CA -0.191 44.826 45.100 -0.139 0.000 0.935 103 G HN 0.448 nan 8.290 nan 0.000 0.488 104 G N -1.086 107.621 108.800 -0.155 0.000 2.566 104 G HA2 0.558 4.517 3.960 -0.000 0.000 0.599 104 G HA3 0.558 4.517 3.960 -0.000 0.000 0.599 104 G C 0.652 175.620 174.900 0.113 0.000 1.292 104 G CA 0.488 45.550 45.100 -0.062 0.000 0.922 104 G HN 2.853 nan 8.290 nan 0.000 0.514 105 G N -0.862 108.005 108.800 0.112 0.000 2.642 105 G HA2 0.137 4.097 3.960 -0.000 0.000 0.231 105 G HA3 0.137 4.097 3.960 -0.000 0.000 0.231 105 G C -0.040 174.874 174.900 0.024 0.000 1.338 105 G CA 0.709 45.853 45.100 0.074 0.000 0.883 105 G HN 1.341 nan 8.290 nan 0.000 0.570 106 K N 1.595 121.832 120.400 -0.271 0.000 2.110 106 K HA 0.559 4.879 4.320 -0.000 0.000 0.263 106 K C -1.988 174.035 176.600 -0.962 0.000 0.975 106 K CA -1.275 54.519 56.287 -0.822 0.000 0.895 106 K CB 1.792 33.900 32.500 -0.654 0.000 1.060 106 K HN 0.495 nan 8.250 nan 0.000 0.448 107 P HA 0.179 nan 4.420 nan 0.000 0.276 107 P C -0.527 176.376 177.300 -0.661 0.000 1.244 107 P CA -0.331 61.962 63.100 -1.346 0.000 0.801 107 P CB 1.319 31.896 31.700 -1.871 0.000 1.006 108 G N -1.351 107.208 108.800 -0.401 0.000 3.105 108 G HA2 0.636 4.596 3.960 -0.000 0.000 0.277 108 G HA3 0.636 4.596 3.960 -0.000 0.000 0.277 108 G C -0.036 174.767 174.900 -0.162 0.000 1.375 108 G CA -0.280 44.676 45.100 -0.241 0.000 0.962 108 G HN 0.786 nan 8.290 nan 0.000 0.541 109 G N -0.189 108.547 108.800 -0.107 0.000 2.552 109 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.265 109 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.265 109 G C 1.102 175.965 174.900 -0.062 0.000 1.234 109 G CA 0.694 45.753 45.100 -0.068 0.000 0.944 109 G HN 0.765 nan 8.290 nan 0.000 0.568 110 K N -0.596 119.783 120.400 -0.035 0.000 2.057 110 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 110 K C 2.609 179.205 176.600 -0.007 0.000 1.050 110 K CA 1.590 57.869 56.287 -0.014 0.000 0.935 110 K CB -0.483 32.017 32.500 -0.000 0.000 0.715 110 K HN 0.491 nan 8.250 nan 0.000 0.439 111 I N 1.734 122.293 120.570 -0.019 0.000 2.163 111 I HA -0.251 3.918 4.170 -0.000 0.000 0.243 111 I C 2.117 178.167 176.117 -0.112 0.000 1.085 111 I CA 1.525 62.810 61.300 -0.025 0.000 1.347 111 I CB -0.530 37.466 38.000 -0.007 0.000 1.044 111 I HN 0.136 nan 8.210 nan 0.000 0.408 112 A N -0.021 122.681 122.820 -0.196 0.000 1.908 112 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 112 A C 2.020 179.537 177.584 -0.112 0.000 1.181 112 A CA 2.199 54.095 52.037 -0.235 0.000 0.627 112 A CB -1.004 17.836 19.000 -0.268 0.000 0.818 112 A HN 0.535 nan 8.150 nan 0.000 0.445 113 D N 0.206 120.562 120.400 -0.074 0.000 2.084 113 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 113 D C 2.009 178.295 176.300 -0.024 0.000 0.990 113 D CA 1.254 55.226 54.000 -0.047 0.000 0.826 113 D CB -0.459 40.318 40.800 -0.038 0.000 0.971 113 D HN 0.445 nan 8.370 nan 0.000 0.453 114 L N 0.549 121.796 121.223 0.040 0.000 2.083 114 L HA -0.102 4.237 4.340 -0.000 0.000 0.209 114 L C 2.603 179.614 176.870 0.235 0.000 1.083 114 L CA 0.569 55.493 54.840 0.140 0.000 0.752 114 L CB -0.338 41.936 42.059 0.359 0.000 0.899 114 L HN 0.032 nan 8.230 nan 0.000 0.433 115 I N 0.266 120.950 120.570 0.189 0.000 2.163 115 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 115 I C 2.209 178.519 176.117 0.322 0.000 1.085 115 I CA 1.276 62.750 61.300 0.291 0.000 1.347 115 I CB -0.346 37.620 38.000 -0.056 0.000 1.044 115 I HN 0.385 nan 8.210 nan 0.000 0.408 116 N N 0.762 119.538 118.700 0.126 0.000 2.244 116 N HA -0.185 4.555 4.740 -0.000 0.000 0.183 116 N C 1.719 177.236 175.510 0.011 0.000 1.016 116 N CA 0.973 54.076 53.050 0.089 0.000 0.866 116 N CB -0.228 38.271 38.487 0.020 0.000 0.980 116 N HN 0.407 nan 8.380 nan 0.000 0.430 117 K N 0.290 120.623 120.400 -0.111 0.000 1.984 117 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 117 K C 1.335 177.701 176.600 -0.390 0.000 1.046 117 K CA 1.228 57.309 56.287 -0.345 0.000 0.934 117 K CB -0.106 32.000 32.500 -0.656 0.000 0.717 117 K HN -0.019 nan 8.250 nan 0.000 0.438 118 F N -0.764 119.136 119.950 -0.084 0.000 2.512 118 F HA 0.094 4.621 4.527 -0.000 0.000 0.296 118 F C 1.345 176.824 175.800 -0.536 0.000 1.110 118 F CA 0.459 58.262 58.000 -0.328 0.000 1.446 118 F CB 0.133 38.852 39.000 -0.468 0.000 1.092 118 F HN -0.005 nan 8.300 nan 0.000 0.554 119 F N -1.350 118.741 119.950 0.236 0.000 2.727 119 F HA 0.424 4.951 4.527 -0.000 0.000 0.302 119 F C 2.023 177.897 175.800 0.124 0.000 1.107 119 F CA 0.412 58.537 58.000 0.210 0.000 1.277 119 F CB 0.100 39.282 39.000 0.303 0.000 1.079 119 F HN 0.006 nan 8.300 nan 0.000 0.594 120 G N 0.539 109.460 108.800 0.201 0.000 2.320 120 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 120 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 120 G C 0.302 175.277 174.900 0.126 0.000 1.033 120 G CA 0.322 45.492 45.100 0.117 0.000 0.620 120 G HN 0.855 nan 8.290 nan 0.000 0.517 121 S N -1.805 114.011 115.700 0.194 0.000 2.611 121 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 121 S C 0.153 174.883 174.600 0.216 0.000 1.131 121 S CA 0.350 58.646 58.200 0.160 0.000 0.826 121 S CB 0.719 63.979 63.200 0.101 0.000 1.095 121 S HN 1.303 nan 8.310 nan 0.000 0.461 122 F N 2.078 122.046 119.950 0.030 0.000 2.146 122 F HA 0.088 4.614 4.527 -0.000 0.000 0.298 122 F C 1.976 177.791 175.800 0.025 0.000 1.096 122 F CA 2.168 60.182 58.000 0.023 0.000 1.275 122 F CB -0.668 38.277 39.000 -0.093 0.000 1.008 122 F HN 0.771 nan 8.300 nan 0.000 0.480 123 E N 0.595 120.719 120.200 -0.126 0.000 2.049 123 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 123 E C 2.069 178.524 176.600 -0.241 0.000 1.007 123 E CA 1.849 58.099 56.400 -0.251 0.000 0.809 123 E CB -0.493 29.153 29.700 -0.089 0.000 0.749 123 E HN 0.240 nan 8.360 nan 0.000 0.450 124 K N 0.385 120.743 120.400 -0.069 0.000 2.025 124 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 124 K C 1.886 178.463 176.600 -0.039 0.000 1.049 124 K CA 1.135 57.422 56.287 -0.001 0.000 0.933 124 K CB -0.717 31.860 32.500 0.128 0.000 0.714 124 K HN 0.188 nan 8.250 nan 0.000 0.438 125 F N 1.624 121.464 119.950 -0.184 0.000 2.120 125 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 125 F C 1.986 177.591 175.800 -0.325 0.000 1.095 125 F CA 2.275 59.991 58.000 -0.473 0.000 1.249 125 F CB -0.403 38.272 39.000 -0.542 0.000 0.995 125 F HN 0.113 nan 8.300 nan 0.000 0.480 126 K N 0.451 120.385 120.400 -0.776 0.000 2.026 126 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 126 K C 2.304 178.646 176.600 -0.430 0.000 1.048 126 K CA 1.770 57.491 56.287 -0.943 0.000 0.929 126 K CB -0.489 31.180 32.500 -1.385 0.000 0.713 126 K HN 0.567 nan 8.250 nan 0.000 0.439 127 E N 0.617 120.626 120.200 -0.317 0.000 2.077 127 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 127 E C 1.937 178.487 176.600 -0.084 0.000 0.989 127 E CA 1.518 57.828 56.400 -0.151 0.000 0.800 127 E CB -0.029 29.609 29.700 -0.104 0.000 0.746 127 E HN 0.433 nan 8.360 nan 0.000 0.452 128 E N -0.451 119.689 120.200 -0.100 0.000 2.031 128 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 128 E C 1.929 178.502 176.600 -0.046 0.000 0.994 128 E CA 1.246 57.626 56.400 -0.034 0.000 0.800 128 E CB -0.303 29.431 29.700 0.056 0.000 0.752 128 E HN 0.337 nan 8.360 nan 0.000 0.447 129 F N 1.196 120.960 119.950 -0.310 0.000 2.095 129 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 129 F C 2.465 178.228 175.800 -0.062 0.000 1.104 129 F CA 1.897 59.767 58.000 -0.216 0.000 1.232 129 F CB -0.349 38.426 39.000 -0.375 0.000 0.987 129 F HN -0.001 nan 8.300 nan 0.000 0.475 130 S N -0.046 115.846 115.700 0.321 0.000 2.356 130 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 130 S C 1.904 176.511 174.600 0.012 0.000 1.032 130 S CA 1.234 59.578 58.200 0.240 0.000 1.005 130 S CB -0.468 62.899 63.200 0.279 0.000 0.867 130 S HN 0.427 nan 8.310 nan 0.000 0.449 131 Q N 0.937 120.728 119.800 -0.014 0.000 2.135 131 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 131 Q C 2.493 178.438 176.000 -0.093 0.000 0.981 131 Q CA 1.556 57.330 55.803 -0.049 0.000 0.856 131 Q CB -0.674 28.043 28.738 -0.036 0.000 0.902 131 Q HN 0.589 nan 8.270 nan 0.000 0.425 132 A N 0.649 123.387 122.820 -0.136 0.000 1.898 132 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 132 A C 2.285 179.729 177.584 -0.233 0.000 1.181 132 A CA 1.797 53.723 52.037 -0.186 0.000 0.620 132 A CB -0.549 18.306 19.000 -0.242 0.000 0.819 132 A HN 0.370 nan 8.150 nan 0.000 0.442 133 A N -0.100 122.543 122.820 -0.295 0.000 1.897 133 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 133 A C 2.072 179.530 177.584 -0.210 0.000 1.181 133 A CA 1.593 53.447 52.037 -0.305 0.000 0.620 133 A CB -0.368 18.403 19.000 -0.382 0.000 0.821 133 A HN 0.517 nan 8.150 nan 0.000 0.443 134 K N -0.084 120.220 120.400 -0.160 0.000 2.211 134 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 134 K C 0.580 177.114 176.600 -0.110 0.000 1.050 134 K CA 1.040 57.251 56.287 -0.126 0.000 0.945 134 K CB -0.082 32.365 32.500 -0.088 0.000 0.732 134 K HN 0.403 nan 8.250 nan 0.000 0.451 135 N N 0.887 119.520 118.700 -0.112 0.000 2.235 135 N HA 0.038 4.778 4.740 -0.000 0.000 0.209 135 N C -0.529 174.916 175.510 -0.109 0.000 1.122 135 N CA 0.050 53.042 53.050 -0.096 0.000 0.845 135 N CB 0.854 39.293 38.487 -0.080 0.000 1.004 135 N HN -0.115 nan 8.380 nan 0.000 0.499 136 V N 1.809 121.644 119.914 -0.133 0.000 2.585 136 V HA -0.045 4.075 4.120 -0.000 0.000 0.296 136 V C 0.798 176.810 176.094 -0.138 0.000 1.035 136 V CA -0.034 62.179 62.300 -0.144 0.000 1.084 136 V CB 0.910 32.628 31.823 -0.174 0.000 0.953 136 V HN 0.227 nan 8.190 nan 0.000 0.483 137 E N 4.573 124.694 120.200 -0.133 0.000 2.105 137 E HA 0.492 4.842 4.350 -0.000 0.000 0.285 137 E C 0.694 177.192 176.600 -0.170 0.000 1.055 137 E CA 0.630 56.954 56.400 -0.127 0.000 0.843 137 E CB 0.255 29.892 29.700 -0.104 0.000 1.067 137 E HN 0.943 nan 8.360 nan 0.000 0.398 138 G N 2.606 111.297 108.800 -0.182 0.000 2.545 138 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.240 138 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.240 138 G C -0.313 174.368 174.900 -0.365 0.000 1.172 138 G CA -0.276 44.674 45.100 -0.251 0.000 0.949 138 G HN 1.161 nan 8.290 nan 0.000 0.574 139 V N -1.217 118.347 119.914 -0.584 0.000 2.581 139 V HA 1.019 5.139 4.120 -0.000 0.000 0.303 139 V C 0.743 176.276 176.094 -0.934 0.000 1.041 139 V CA 0.828 62.550 62.300 -0.964 0.000 0.907 139 V CB 0.829 31.612 31.823 -1.733 0.000 0.994 139 V HN 2.770 nan 8.190 nan 0.000 0.442 140 G N 2.241 110.582 108.800 -0.765 0.000 2.435 140 G HA2 0.514 4.474 3.960 -0.000 0.000 0.228 140 G HA3 0.514 4.474 3.960 -0.000 0.000 0.228 140 G C -2.343 172.422 174.900 -0.226 0.000 1.198 140 G CA -0.350 44.602 45.100 -0.248 0.000 0.948 140 G HN 0.848 nan 8.290 nan 0.000 0.487 141 W N -0.640 120.578 121.300 -0.137 0.000 3.042 141 W HA 0.798 5.458 4.660 -0.001 0.000 0.342 141 W C -0.169 176.180 176.519 -0.284 0.000 1.240 141 W CA -0.432 56.796 57.345 -0.195 0.000 1.166 141 W CB 1.844 31.203 29.460 -0.167 0.000 1.469 141 W HN 1.007 nan 8.180 nan 0.000 0.579 142 A N 2.268 125.004 122.820 -0.140 0.000 2.330 142 A HA 0.918 5.238 4.320 -0.000 0.000 0.313 142 A C -1.014 176.362 177.584 -0.346 0.000 1.124 142 A CA -0.766 51.011 52.037 -0.434 0.000 0.774 142 A CB 0.551 19.028 19.000 -0.872 0.000 1.198 142 A HN 0.766 nan 8.150 nan 0.000 0.465 143 I N -0.063 120.393 120.570 -0.190 0.000 2.865 143 I HA 0.799 4.968 4.170 -0.000 0.000 0.302 143 I C -1.399 174.866 176.117 0.247 0.000 1.140 143 I CA -1.239 60.120 61.300 0.099 0.000 1.021 143 I CB 2.074 40.119 38.000 0.075 0.000 1.233 143 I HN 0.499 nan 8.210 nan 0.000 0.427 144 L N 6.503 128.007 121.223 0.469 0.000 2.287 144 L HA 0.765 5.105 4.340 -0.000 0.000 0.287 144 L C -0.484 176.582 176.870 0.327 0.000 1.022 144 L CA -0.326 54.813 54.840 0.499 0.000 0.814 144 L CB 1.441 43.896 42.059 0.661 0.000 1.217 144 L HN 0.656 nan 8.230 nan 0.000 0.420 145 V N 2.756 122.826 119.914 0.261 0.000 3.046 145 V HA 0.575 4.694 4.120 -0.000 0.000 0.316 145 V C -1.329 174.877 176.094 0.186 0.000 1.104 145 V CA -0.879 61.538 62.300 0.196 0.000 1.006 145 V CB 1.657 33.557 31.823 0.128 0.000 1.058 145 V HN 0.729 nan 8.190 nan 0.000 0.440 146 Y N 1.495 121.832 120.300 0.062 0.000 2.369 146 Y HA 0.526 5.075 4.550 -0.000 0.000 0.337 146 Y C 0.272 176.171 175.900 -0.001 0.000 0.961 146 Y CA -0.492 57.621 58.100 0.021 0.000 1.186 146 Y CB 1.005 39.487 38.460 0.036 0.000 1.139 146 Y HN 0.905 nan 8.280 nan 0.000 0.494 147 E N 8.837 128.767 120.200 -0.450 0.000 2.180 147 E HA 0.135 4.484 4.350 -0.000 0.000 0.283 147 E C -2.086 174.246 176.600 -0.447 0.000 1.061 147 E CA -2.116 54.097 56.400 -0.313 0.000 0.861 147 E CB 1.433 30.970 29.700 -0.271 0.000 1.056 147 E HN 0.472 nan 8.360 nan 0.000 0.407 148 P HA -0.094 nan 4.420 nan 0.000 0.227 148 P C 1.468 178.756 177.300 -0.019 0.000 1.161 148 P CA 0.108 63.208 63.100 -0.001 0.000 0.788 148 P CB 0.482 32.261 31.700 0.132 0.000 0.822 149 L N 0.959 122.154 121.223 -0.047 0.000 1.976 149 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 149 L C 1.821 178.669 176.870 -0.037 0.000 1.071 149 L CA 2.138 56.961 54.840 -0.029 0.000 0.746 149 L CB -1.270 40.771 42.059 -0.031 0.000 0.890 149 L HN -0.157 nan 8.230 nan 0.000 0.432 150 E N -0.012 120.141 120.200 -0.079 0.000 2.501 150 E HA 0.084 4.434 4.350 -0.000 0.000 0.200 150 E C -0.458 176.083 176.600 -0.098 0.000 1.016 150 E CA -0.032 56.328 56.400 -0.066 0.000 0.921 150 E CB 0.069 29.731 29.700 -0.063 0.000 1.034 150 E HN 0.484 nan 8.360 nan 0.000 0.468 151 E N 1.529 121.622 120.200 -0.178 0.000 2.369 151 E HA -0.246 4.104 4.350 -0.000 0.000 0.165 151 E C -0.056 176.316 176.600 -0.380 0.000 1.622 151 E CA 0.475 56.710 56.400 -0.275 0.000 0.660 151 E CB -1.421 28.326 29.700 0.079 0.000 1.085 151 E HN 0.403 nan 8.360 nan 0.000 0.346 152 Q N -0.020 119.334 119.800 -0.742 0.000 2.462 152 Q HA 0.648 4.988 4.340 -0.000 0.000 0.285 152 Q C -0.899 174.500 176.000 -1.003 0.000 1.035 152 Q CA -1.118 54.044 55.803 -1.069 0.000 0.799 152 Q CB 1.334 29.563 28.738 -0.850 0.000 1.452 152 Q HN 0.206 nan 8.270 nan 0.000 0.404 153 L N 1.860 122.364 121.223 -1.198 0.000 2.371 153 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 153 L C -0.525 176.222 176.870 -0.205 0.000 1.124 153 L CA -0.417 54.205 54.840 -0.363 0.000 0.816 153 L CB 0.552 42.652 42.059 0.069 0.000 1.129 153 L HN 0.521 nan 8.230 nan 0.000 0.448 154 L N 4.079 125.339 121.223 0.062 0.000 2.445 154 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 154 L C -0.778 176.260 176.870 0.280 0.000 0.974 154 L CA -0.497 54.422 54.840 0.133 0.000 0.822 154 L CB 2.812 44.874 42.059 0.004 0.000 1.339 154 L HN 0.469 nan 8.230 nan 0.000 0.409 155 I N 3.078 123.840 120.570 0.320 0.000 2.392 155 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 155 I C -0.618 175.557 176.117 0.096 0.000 0.985 155 I CA -0.425 61.029 61.300 0.256 0.000 1.221 155 I CB 1.687 39.849 38.000 0.270 0.000 1.366 155 I HN 0.330 nan 8.210 nan 0.000 0.467 156 L N 5.348 126.583 121.223 0.020 0.000 2.350 156 L HA 0.494 4.834 4.340 -0.000 0.000 0.260 156 L C -0.694 176.111 176.870 -0.109 0.000 1.015 156 L CA -0.821 53.996 54.840 -0.039 0.000 0.821 156 L CB 2.325 44.362 42.059 -0.035 0.000 1.370 156 L HN 0.521 nan 8.230 nan 0.000 0.416 157 Q N 1.715 121.447 119.800 -0.114 0.000 2.245 157 Q HA 0.579 4.919 4.340 -0.000 0.000 0.256 157 Q C -1.261 174.655 176.000 -0.141 0.000 0.942 157 Q CA -0.715 55.008 55.803 -0.133 0.000 0.896 157 Q CB 2.631 31.297 28.738 -0.120 0.000 1.272 157 Q HN 0.291 nan 8.270 nan 0.000 0.442 158 I N 2.189 122.687 120.570 -0.121 0.000 2.498 158 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 158 I C -0.258 175.838 176.117 -0.036 0.000 1.032 158 I CA -0.479 60.734 61.300 -0.146 0.000 1.073 158 I CB 1.898 39.763 38.000 -0.225 0.000 1.251 158 I HN 0.613 nan 8.210 nan 0.000 0.426 159 E N 5.407 125.573 120.200 -0.057 0.000 2.204 159 E HA 0.443 4.793 4.350 -0.000 0.000 0.276 159 E C -0.175 176.428 176.600 0.005 0.000 0.974 159 E CA -0.646 55.709 56.400 -0.073 0.000 0.815 159 E CB 2.117 31.754 29.700 -0.104 0.000 1.119 159 E HN 0.398 nan 8.360 nan 0.000 0.393 160 K N 0.323 120.679 120.400 -0.074 0.000 1.791 160 K HA -0.336 3.984 4.320 -0.000 0.000 0.140 160 K C 0.747 177.559 176.600 0.353 0.000 1.312 160 K CA 1.960 58.329 56.287 0.136 0.000 0.382 160 K CB -0.733 31.944 32.500 0.294 0.000 0.635 160 K HN 0.744 nan 8.250 nan 0.000 0.838 161 H N -0.020 119.297 119.070 0.411 0.000 3.241 161 H HA 0.120 4.676 4.556 -0.000 0.000 0.260 161 H C 0.919 176.289 175.328 0.071 0.000 1.084 161 H CA 0.342 56.484 56.048 0.157 0.000 1.203 161 H CB 0.265 29.869 29.762 -0.263 0.000 1.524 161 H HN 0.472 nan 8.280 nan 0.000 0.521 162 N N 0.844 119.673 118.700 0.214 0.000 2.177 162 N HA 0.086 4.826 4.740 -0.000 0.000 0.218 162 N C -0.191 175.399 175.510 0.133 0.000 1.182 162 N CA 0.000 53.175 53.050 0.208 0.000 0.882 162 N CB 0.656 39.259 38.487 0.193 0.000 1.052 162 N HN 0.208 nan 8.380 nan 0.000 0.519 166 A N 1.715 124.606 122.820 0.118 0.000 2.269 166 A HA 0.644 4.963 4.320 -0.000 0.000 0.302 166 A C 0.562 178.175 177.584 0.048 0.000 1.266 166 A CA 0.103 52.173 52.037 0.055 0.000 0.894 166 A CB 0.086 19.104 19.000 0.030 0.000 1.147 166 A HN 0.748 nan 8.150 nan 0.000 0.537 167 A N 3.462 126.302 122.820 0.033 0.000 2.566 167 A HA 0.373 4.693 4.320 -0.000 0.000 0.245 167 A C 0.834 178.426 177.584 0.014 0.000 1.056 167 A CA 0.907 52.956 52.037 0.020 0.000 0.757 167 A CB -0.261 18.749 19.000 0.017 0.000 0.979 167 A HN 1.083 nan 8.150 nan 0.000 0.508 168 D N -0.938 119.467 120.400 0.008 0.000 2.328 168 D HA -0.204 4.436 4.640 -0.000 0.000 0.167 168 D C 0.632 176.948 176.300 0.027 0.000 1.205 168 D CA 2.008 56.017 54.000 0.015 0.000 1.128 168 D CB -1.927 38.885 40.800 0.021 0.000 1.157 168 D HN 1.350 nan 8.370 nan 0.000 0.468 169 A N 0.787 123.625 122.820 0.029 0.000 2.520 169 A HA 0.278 4.597 4.320 -0.000 0.000 0.235 169 A C 0.599 178.217 177.584 0.057 0.000 1.065 169 A CA 0.478 52.546 52.037 0.051 0.000 0.764 169 A CB 0.400 19.427 19.000 0.045 0.000 1.002 169 A HN 0.041 nan 8.150 nan 0.000 0.502 170 Q N 0.959 120.820 119.800 0.103 0.000 2.290 170 Q HA 0.379 4.719 4.340 -0.000 0.000 0.259 170 Q C -0.620 175.441 176.000 0.100 0.000 0.941 170 Q CA -0.498 55.356 55.803 0.085 0.000 0.912 170 Q CB 1.566 30.364 28.738 0.100 0.000 1.244 170 Q HN 0.456 nan 8.270 nan 0.000 0.441 171 V N 5.175 125.122 119.914 0.055 0.000 2.470 171 V HA 0.037 4.157 4.120 -0.000 0.000 0.276 171 V C 1.474 177.628 176.094 0.100 0.000 1.040 171 V CA 0.323 62.667 62.300 0.073 0.000 1.008 171 V CB 0.120 31.944 31.823 0.001 0.000 0.990 171 V HN 0.711 nan 8.190 nan 0.000 0.477 172 L N 4.694 126.014 121.223 0.161 0.000 2.269 172 L HA 0.331 4.670 4.340 -0.000 0.000 0.200 172 L C 0.264 177.242 176.870 0.179 0.000 1.069 172 L CA 0.672 55.614 54.840 0.169 0.000 0.804 172 L CB 0.131 42.320 42.059 0.216 0.000 0.987 172 L HN 0.461 nan 8.230 nan 0.000 0.468 173 L N 0.176 121.549 121.223 0.249 0.000 2.438 173 L HA 0.769 5.109 4.340 -0.000 0.000 0.270 173 L C -1.145 175.961 176.870 0.393 0.000 0.972 173 L CA -0.529 54.479 54.840 0.279 0.000 0.831 173 L CB 1.670 43.881 42.059 0.253 0.000 1.273 173 L HN -0.047 nan 8.230 nan 0.000 0.405 174 A N 4.703 127.756 122.820 0.388 0.000 2.359 174 A HA 0.761 5.080 4.320 -0.000 0.000 0.303 174 A C -1.905 175.959 177.584 0.468 0.000 1.066 174 A CA -0.470 51.792 52.037 0.374 0.000 0.730 174 A CB 1.386 20.477 19.000 0.152 0.000 1.211 174 A HN 0.790 nan 8.150 nan 0.000 0.439 175 L N 2.084 123.424 121.223 0.195 0.000 2.305 175 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 175 L C -0.753 175.929 176.870 -0.314 0.000 1.013 175 L CA -0.291 54.364 54.840 -0.309 0.000 0.819 175 L CB 1.488 42.914 42.059 -1.055 0.000 1.227 175 L HN 0.648 nan 8.230 nan 0.000 0.417 176 D N 3.614 123.565 120.400 -0.748 0.000 2.343 176 D HA 0.161 4.800 4.640 -0.000 0.000 0.255 176 D C 0.166 176.140 176.300 -0.544 0.000 1.187 176 D CA 0.142 53.355 54.000 -1.311 0.000 0.875 176 D CB 1.438 41.128 40.800 -1.851 0.000 1.136 176 D HN 0.435 nan 8.370 nan 0.000 0.469 177 V N 4.495 124.115 119.914 -0.490 0.000 3.121 177 V HA 0.135 4.254 4.120 -0.000 0.000 0.344 177 V C 0.079 176.089 176.094 -0.140 0.000 1.390 177 V CA -0.719 61.494 62.300 -0.144 0.000 1.177 177 V CB -0.734 30.979 31.823 -0.184 0.000 1.163 177 V HN 0.480 nan 8.190 nan 0.000 0.484 178 W N 1.125 122.075 121.300 -0.585 0.000 2.170 178 W HA 0.221 4.881 4.660 -0.000 0.000 0.336 178 W C 1.569 177.679 176.519 -0.682 0.000 1.283 178 W CA -0.103 56.839 57.345 -0.672 0.000 1.224 178 W CB 0.424 29.239 29.460 -1.076 0.000 1.132 178 W HN 0.213 nan 8.180 nan 0.000 0.571 179 E N 0.423 120.332 120.200 -0.485 0.000 2.160 179 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 179 E C 1.927 178.106 176.600 -0.702 0.000 0.991 179 E CA 1.636 57.556 56.400 -0.800 0.000 0.810 179 E CB -0.224 29.219 29.700 -0.428 0.000 0.742 179 E HN 0.663 nan 8.360 nan 0.000 0.466 180 H N -0.971 117.875 119.070 -0.374 0.000 2.521 180 H HA 0.146 4.702 4.556 -0.000 0.000 0.286 180 H C 1.730 176.786 175.328 -0.453 0.000 1.034 180 H CA 0.632 56.456 56.048 -0.375 0.000 1.278 180 H CB 0.031 29.475 29.762 -0.529 0.000 1.386 180 H HN 0.094 nan 8.280 nan 0.000 0.567 181 A N 0.609 123.237 122.820 -0.320 0.000 2.235 181 A HA -0.015 4.305 4.320 -0.000 0.000 0.208 181 A C 1.256 178.714 177.584 -0.210 0.000 1.172 181 A CA 0.787 52.666 52.037 -0.263 0.000 0.786 181 A CB -0.587 18.304 19.000 -0.182 0.000 0.804 181 A HN 0.810 nan 8.150 nan 0.000 0.479 182 Y N -7.820 112.283 120.300 -0.329 0.000 2.463 182 Y HA 0.226 4.776 4.550 -0.000 0.000 0.288 182 Y C 1.437 177.328 175.900 -0.015 0.000 1.041 182 Y CA -0.364 57.542 58.100 -0.322 0.000 1.054 182 Y CB -0.301 37.522 38.460 -1.063 0.000 1.380 182 Y HN -0.031 nan 8.280 nan 0.000 0.581 183 Y N 2.097 122.155 120.300 -0.402 0.000 2.228 183 Y HA -0.245 4.305 4.550 -0.001 0.000 0.285 183 Y C 2.048 177.955 175.900 0.012 0.000 1.178 183 Y CA 2.433 60.445 58.100 -0.145 0.000 1.202 183 Y CB -0.192 38.102 38.460 -0.276 0.000 0.974 183 Y HN 0.287 nan 8.280 nan 0.000 0.527 184 L N -0.619 120.692 121.223 0.146 0.000 2.131 184 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 184 L C 2.510 179.402 176.870 0.036 0.000 1.092 184 L CA 1.860 56.767 54.840 0.111 0.000 0.759 184 L CB -0.397 41.722 42.059 0.100 0.000 0.903 184 L HN 0.316 nan 8.230 nan 0.000 0.435 185 Q N -1.031 118.785 119.800 0.027 0.000 2.274 185 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 185 Q C 1.720 177.579 176.000 -0.236 0.000 0.955 185 Q CA 0.773 56.504 55.803 -0.120 0.000 0.859 185 Q CB 0.134 28.776 28.738 -0.161 0.000 0.956 185 Q HN 0.440 nan 8.270 nan 0.000 0.516 186 Y N 1.002 121.316 120.300 0.025 0.000 2.466 186 Y HA 0.122 4.672 4.550 -0.000 0.000 0.272 186 Y C 0.430 176.241 175.900 -0.148 0.000 1.169 186 Y CA -0.263 57.836 58.100 -0.001 0.000 1.285 186 Y CB 0.496 38.997 38.460 0.068 0.000 1.078 186 Y HN -0.024 nan 8.280 nan 0.000 0.523 187 K N 0.078 120.308 120.400 -0.283 0.000 1.987 187 K HA -0.329 3.991 4.320 -0.000 0.000 0.206 187 K C 0.964 177.091 176.600 -0.787 0.000 1.587 187 K CA 1.493 57.243 56.287 -0.896 0.000 0.589 187 K CB -1.621 30.653 32.500 -0.377 0.000 0.682 187 K HN 0.489 nan 8.250 nan 0.000 0.876 188 N N 2.096 120.561 118.700 -0.391 0.000 2.453 188 N HA -0.148 4.591 4.740 -0.000 0.000 0.183 188 N C 0.210 175.752 175.510 0.053 0.000 1.041 188 N CA 1.146 54.209 53.050 0.021 0.000 0.900 188 N CB -0.267 38.279 38.487 0.099 0.000 0.961 188 N HN 0.430 nan 8.380 nan 0.000 0.443 189 D N 1.658 122.066 120.400 0.013 0.000 2.597 189 D HA 0.022 4.661 4.640 -0.000 0.000 0.228 189 D C 1.288 177.517 176.300 -0.117 0.000 1.120 189 D CA -0.185 53.818 54.000 0.005 0.000 1.083 189 D CB -0.014 40.828 40.800 0.069 0.000 1.116 189 D HN 0.250 nan 8.370 nan 0.000 0.487 190 R N 1.513 121.864 120.500 -0.249 0.000 2.081 190 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 190 R C 1.964 178.059 176.300 -0.341 0.000 1.131 190 R CA 1.583 57.328 56.100 -0.591 0.000 0.960 190 R CB -0.337 29.702 30.300 -0.435 0.000 0.856 190 R HN 0.400 nan 8.270 nan 0.000 0.436 191 G N -0.188 108.505 108.800 -0.178 0.000 2.469 191 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 191 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 191 G C 1.422 176.269 174.900 -0.089 0.000 1.150 191 G CA 1.089 46.124 45.100 -0.109 0.000 0.763 191 G HN 0.384 nan 8.290 nan 0.000 0.561 192 S N -0.437 115.222 115.700 -0.068 0.000 2.402 192 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 192 S C 1.918 176.398 174.600 -0.199 0.000 1.021 192 S CA 1.056 59.255 58.200 -0.001 0.000 0.974 192 S CB -0.358 62.949 63.200 0.178 0.000 0.800 192 S HN 0.564 nan 8.310 nan 0.000 0.484 193 Y N 2.764 122.617 120.300 -0.746 0.000 2.145 193 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 193 Y C 2.112 177.773 175.900 -0.399 0.000 1.145 193 Y CA 0.995 58.443 58.100 -1.086 0.000 1.148 193 Y CB -0.822 36.959 38.460 -1.131 0.000 0.981 193 Y HN 0.026 nan 8.280 nan 0.000 0.507 194 V N 0.927 120.564 119.914 -0.462 0.000 2.332 194 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 194 V C 2.108 178.195 176.094 -0.013 0.000 1.055 194 V CA 2.266 64.344 62.300 -0.370 0.000 1.038 194 V CB -0.722 30.981 31.823 -0.201 0.000 0.651 194 V HN 0.380 nan 8.190 nan 0.000 0.450 195 D N -0.047 120.405 120.400 0.086 0.000 2.117 195 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 195 D C 2.089 178.572 176.300 0.304 0.000 0.987 195 D CA 1.066 55.231 54.000 0.275 0.000 0.829 195 D CB -0.395 40.501 40.800 0.161 0.000 0.961 195 D HN 0.309 nan 8.370 nan 0.000 0.460 196 N N -0.329 118.486 118.700 0.192 0.000 2.331 196 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 196 N C 1.510 177.089 175.510 0.115 0.000 1.019 196 N CA 0.329 53.526 53.050 0.244 0.000 0.881 196 N CB -0.258 38.495 38.487 0.444 0.000 0.972 196 N HN 0.306 nan 8.380 nan 0.000 0.435 197 W N 0.393 121.585 121.300 -0.179 0.000 2.350 197 W HA -0.153 4.506 4.660 -0.001 0.000 0.289 197 W C 1.217 177.553 176.519 -0.305 0.000 1.215 197 W CA 1.062 58.225 57.345 -0.304 0.000 1.236 197 W CB -0.723 28.415 29.460 -0.537 0.000 1.130 197 W HN 0.096 nan 8.180 nan 0.000 0.541 198 W N 0.636 121.832 121.300 -0.174 0.000 2.387 198 W HA -0.163 4.497 4.660 -0.000 0.000 0.272 198 W C 1.890 178.156 176.519 -0.422 0.000 1.224 198 W CA 1.531 58.657 57.345 -0.365 0.000 1.210 198 W CB -1.019 28.413 29.460 -0.047 0.000 1.125 198 W HN -0.080 nan 8.180 nan 0.000 0.572 199 N N -0.432 118.095 118.700 -0.288 0.000 2.453 199 N HA -0.100 4.639 4.740 -0.000 0.000 0.183 199 N C 1.230 176.445 175.510 -0.492 0.000 1.041 199 N CA 1.491 54.246 53.050 -0.492 0.000 0.900 199 N CB -0.067 37.705 38.487 -1.193 0.000 0.961 199 N HN 0.091 nan 8.380 nan 0.000 0.443 200 V N -3.338 116.251 119.914 -0.542 0.000 3.159 200 V HA 0.347 4.467 4.120 -0.000 0.000 0.333 200 V C 0.112 175.851 176.094 -0.590 0.000 1.424 200 V CA -0.515 61.514 62.300 -0.451 0.000 1.125 200 V CB -0.143 31.491 31.823 -0.316 0.000 1.075 200 V HN -0.228 nan 8.190 nan 0.000 0.482 201 V N 2.618 122.055 119.914 -0.795 0.000 2.446 201 V HA 0.104 4.223 4.120 -0.000 0.000 0.276 201 V C 0.891 176.526 176.094 -0.766 0.000 1.030 201 V CA 0.409 62.089 62.300 -1.033 0.000 1.033 201 V CB 0.346 31.284 31.823 -1.474 0.000 0.993 201 V HN 0.757 nan 8.190 nan 0.000 0.477 202 N N 4.165 122.550 118.700 -0.525 0.000 2.739 202 N HA 0.069 4.809 4.740 -0.000 0.000 0.266 202 N C 0.713 176.094 175.510 -0.216 0.000 1.168 202 N CA -0.347 52.545 53.050 -0.263 0.000 1.055 202 N CB 0.159 38.573 38.487 -0.122 0.000 1.393 202 N HN 0.759 nan 8.380 nan 0.000 0.514 203 W N 1.475 122.726 121.300 -0.082 0.000 2.421 203 W HA -0.120 4.540 4.660 -0.000 0.000 0.270 203 W C 1.607 178.100 176.519 -0.045 0.000 1.233 203 W CA -0.112 57.193 57.345 -0.067 0.000 1.226 203 W CB 0.227 29.628 29.460 -0.097 0.000 1.121 203 W HN 0.515 nan 8.180 nan 0.000 0.579 204 D N -0.134 120.361 120.400 0.159 0.000 2.178 204 D HA -0.186 4.454 4.640 -0.000 0.000 0.202 204 D C 1.422 177.769 176.300 0.077 0.000 0.974 204 D CA 1.745 55.804 54.000 0.098 0.000 0.841 204 D CB -0.443 40.393 40.800 0.060 0.000 0.953 204 D HN 0.295 nan 8.370 nan 0.000 0.478 205 D N 0.176 120.611 120.400 0.058 0.000 2.123 205 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 205 D C 2.047 178.387 176.300 0.066 0.000 0.976 205 D CA 0.689 54.717 54.000 0.047 0.000 0.831 205 D CB 0.220 41.035 40.800 0.025 0.000 0.974 205 D HN -0.114 nan 8.370 nan 0.000 0.469 206 V N 0.347 120.315 119.914 0.090 0.000 2.490 206 V HA -0.165 3.954 4.120 -0.000 0.000 0.250 206 V C 2.315 178.501 176.094 0.154 0.000 1.061 206 V CA 1.877 64.264 62.300 0.145 0.000 1.064 206 V CB -0.627 31.341 31.823 0.242 0.000 0.670 206 V HN 0.272 nan 8.190 nan 0.000 0.461 207 E N 0.751 121.038 120.200 0.145 0.000 2.072 207 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 207 E C 2.332 178.964 176.600 0.052 0.000 0.985 207 E CA 1.342 57.797 56.400 0.093 0.000 0.801 207 E CB -0.199 29.545 29.700 0.074 0.000 0.750 207 E HN 0.499 nan 8.360 nan 0.000 0.452 208 R N -0.029 120.500 120.500 0.049 0.000 2.081 208 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 208 R C 2.607 178.920 176.300 0.020 0.000 1.131 208 R CA 1.591 57.708 56.100 0.028 0.000 0.960 208 R CB -0.327 29.991 30.300 0.029 0.000 0.856 208 R HN 0.146 nan 8.270 nan 0.000 0.436 209 R N 0.522 121.043 120.500 0.035 0.000 2.081 209 R HA -0.121 4.218 4.340 -0.000 0.000 0.235 209 R C 2.317 178.621 176.300 0.007 0.000 1.131 209 R CA 1.057 57.175 56.100 0.029 0.000 0.960 209 R CB -0.471 29.862 30.300 0.055 0.000 0.856 209 R HN 0.105 nan 8.270 nan 0.000 0.436 210 L N 1.211 122.446 121.223 0.020 0.000 2.131 210 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 210 L C 2.266 179.077 176.870 -0.098 0.000 1.092 210 L CA 1.762 56.586 54.840 -0.028 0.000 0.759 210 L CB -0.485 41.592 42.059 0.031 0.000 0.903 210 L HN 0.049 nan 8.230 nan 0.000 0.435 211 Q N -0.218 119.552 119.800 -0.050 0.000 2.030 211 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 211 Q C 2.187 178.140 176.000 -0.079 0.000 0.986 211 Q CA 1.888 57.657 55.803 -0.055 0.000 0.843 211 Q CB -0.115 28.608 28.738 -0.024 0.000 0.904 211 Q HN 0.356 nan 8.270 nan 0.000 0.420 212 K N -0.127 120.235 120.400 -0.063 0.000 1.991 212 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 212 K C 2.042 178.576 176.600 -0.108 0.000 1.049 212 K CA 1.372 57.623 56.287 -0.059 0.000 0.932 212 K CB -0.898 31.584 32.500 -0.031 0.000 0.717 212 K HN 0.304 nan 8.250 nan 0.000 0.441 213 A N 1.788 124.510 122.820 -0.163 0.000 1.917 213 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 213 A C 2.370 179.626 177.584 -0.548 0.000 1.182 213 A CA 1.567 53.424 52.037 -0.301 0.000 0.633 213 A CB -0.834 17.954 19.000 -0.353 0.000 0.819 213 A HN 0.240 nan 8.150 nan 0.000 0.448 214 L N -0.284 120.614 121.223 -0.543 0.000 2.191 214 L HA -0.168 4.171 4.340 -0.000 0.000 0.212 214 L C 1.225 177.998 176.870 -0.161 0.000 1.103 214 L CA 1.019 55.617 54.840 -0.404 0.000 0.769 214 L CB -0.494 41.436 42.059 -0.215 0.000 0.908 214 L HN 0.414 nan 8.230 nan 0.000 0.438 215 N N 0.218 118.846 118.700 -0.120 0.000 2.322 215 N HA 0.061 4.801 4.740 -0.000 0.000 0.194 215 N C 1.173 176.669 175.510 -0.024 0.000 1.126 215 N CA 0.878 53.898 53.050 -0.049 0.000 0.845 215 N CB 0.577 39.042 38.487 -0.038 0.000 0.976 215 N HN 0.328 nan 8.380 nan 0.000 0.475 216 G N 0.939 109.723 108.800 -0.026 0.000 2.198 216 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 216 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 216 G C -0.144 174.765 174.900 0.016 0.000 1.042 216 G CA 0.126 45.241 45.100 0.025 0.000 0.791 216 G HN 0.400 nan 8.290 nan 0.000 0.502 217 Q N -1.098 118.698 119.800 -0.008 0.000 2.306 217 Q HA 0.694 5.034 4.340 -0.000 0.000 0.269 217 Q C 0.530 176.532 176.000 0.005 0.000 1.053 217 Q CA -1.276 54.527 55.803 -0.001 0.000 0.879 217 Q CB 1.381 30.112 28.738 -0.011 0.000 1.344 217 Q HN 0.197 nan 8.270 nan 0.000 0.464 218 I N 1.053 121.628 120.570 0.009 0.000 2.638 218 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 218 I C 0.155 176.276 176.117 0.006 0.000 1.088 218 I CA 0.012 61.319 61.300 0.012 0.000 1.397 218 I CB 0.903 38.910 38.000 0.011 0.000 1.414 218 I HN 0.694 nan 8.210 nan 0.000 0.566 219 A N 7.936 130.762 122.820 0.009 0.000 3.175 219 A HA 0.655 4.975 4.320 -0.000 0.000 0.289 219 A C -0.189 177.399 177.584 0.008 0.000 1.429 219 A CA -0.255 51.787 52.037 0.010 0.000 1.155 219 A CB -0.277 18.735 19.000 0.020 0.000 1.169 219 A HN 0.645 nan 8.150 nan 0.000 0.574 220 L N -0.797 120.431 121.223 0.008 0.000 2.403 220 L HA 0.476 4.816 4.340 -0.000 0.000 0.253 220 L C -0.281 176.599 176.870 0.017 0.000 1.045 220 L CA -1.381 53.465 54.840 0.010 0.000 0.845 220 L CB 1.677 43.738 42.059 0.005 0.000 1.447 220 L HN 0.521 nan 8.230 nan 0.000 0.411 221 K N 1.871 122.285 120.400 0.023 0.000 4.040 221 K HA -0.177 4.143 4.320 -0.000 0.000 0.279 221 K C -1.103 175.510 176.600 0.021 0.000 0.890 221 K CA 0.246 56.548 56.287 0.026 0.000 0.782 221 K CB -1.268 31.247 32.500 0.026 0.000 1.613 221 K HN 0.442 nan 8.250 nan 0.000 0.440 222 L N 0.000 121.237 121.223 0.023 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.852 54.840 0.020 0.000 0.813 222 L CB 0.000 42.069 42.059 0.016 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502