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 3h2v_1_B DATA FIRST_RESID 884 DATA SEQUENCE EFPEXXXXEV INQPMMMAAR QLHDEARKWS SKGNDIIAAA KRMALLMAEM DATA SEQUENCE SRLVRGGSGT KRALIQCAKD IAKASDEVTR LAKEVAKQCT DKRIRTNLLQ DATA SEQUENCE VCERIPTIST QLKILSTVKA TMLGRTNISD EESEQATEML VHNAQNLMQS DATA SEQUENCE VKETVREAEA ASXXXXXXXX XTLRWVRKTP 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 884 E HA 0.000 nan 4.350 nan 0.000 0.291 884 E C 0.000 176.731 176.600 0.218 0.000 1.382 884 E CA 0.000 56.533 56.400 0.222 0.000 0.976 884 E CB 0.000 29.764 29.700 0.107 0.000 0.812 885 F N 2.497 122.480 119.950 0.055 0.000 2.425 885 F HA 0.570 5.096 4.527 -0.002 0.000 0.331 885 F C -1.716 174.080 175.800 -0.007 0.000 1.085 885 F CA -1.470 56.511 58.000 -0.031 0.000 1.028 885 F CB 0.991 39.969 39.000 -0.037 0.000 1.177 885 F HN 0.373 nan 8.300 nan 0.000 0.487 886 P HA 0.270 nan 4.420 nan 0.000 0.307 886 P C -1.228 176.120 177.300 0.081 0.000 1.306 886 P CA -0.484 62.611 63.100 -0.008 0.000 0.742 886 P CB 0.468 32.108 31.700 -0.099 0.000 1.349 893 V N 3.115 123.030 119.914 0.001 0.000 2.838 893 V HA 0.261 4.380 4.120 -0.001 0.000 0.356 893 V C 0.535 176.632 176.094 0.006 0.000 1.302 893 V CA 0.011 62.313 62.300 0.003 0.000 1.495 893 V CB -1.418 30.404 31.823 -0.000 0.000 1.505 893 V HN 0.403 nan 8.190 nan 0.000 0.574 894 I N -1.762 118.815 120.570 0.010 0.000 4.235 894 I HA 0.641 4.811 4.170 -0.001 0.000 0.228 894 I C -0.293 175.835 176.117 0.019 0.000 1.088 894 I CA -1.116 60.193 61.300 0.016 0.000 1.466 894 I CB 1.853 39.865 38.000 0.021 0.000 1.351 894 I HN 0.223 nan 8.210 nan 0.000 0.433 895 N N 0.621 119.336 118.700 0.025 0.000 2.716 895 N HA 0.151 4.890 4.740 -0.001 0.000 0.253 895 N C 0.675 176.203 175.510 0.030 0.000 1.170 895 N CA -0.406 52.659 53.050 0.025 0.000 0.807 895 N CB 0.980 39.482 38.487 0.025 0.000 1.183 895 N HN 0.710 nan 8.380 nan 0.000 0.524 896 Q N 2.821 122.638 119.800 0.028 0.000 2.105 896 Q HA -0.207 4.132 4.340 -0.001 0.000 0.217 896 Q C -1.060 174.958 176.000 0.030 0.000 1.029 896 Q CA 2.521 58.342 55.803 0.030 0.000 0.899 896 Q CB -0.587 28.166 28.738 0.025 0.000 1.000 896 Q HN 0.483 nan 8.270 nan 0.000 0.414 897 P HA -0.119 nan 4.420 nan 0.000 0.221 897 P C 1.146 178.459 177.300 0.021 0.000 1.150 897 P CA 1.560 64.674 63.100 0.023 0.000 0.800 897 P CB -0.119 31.596 31.700 0.025 0.000 0.787 898 M N -2.312 117.304 119.600 0.026 0.000 2.193 898 M HA -0.038 4.442 4.480 -0.001 0.000 0.265 898 M C 2.034 178.353 176.300 0.032 0.000 1.071 898 M CA 1.498 56.813 55.300 0.026 0.000 1.140 898 M CB -0.818 31.800 32.600 0.031 0.000 1.369 898 M HN -0.049 nan 8.290 nan 0.000 0.423 899 M N -0.100 119.530 119.600 0.049 0.000 2.159 899 M HA -0.171 4.308 4.480 -0.001 0.000 0.263 899 M C 2.264 178.597 176.300 0.055 0.000 1.063 899 M CA 1.569 56.918 55.300 0.081 0.000 1.110 899 M CB -0.863 31.794 32.600 0.095 0.000 1.374 899 M HN 0.274 nan 8.290 nan 0.000 0.411 900 M N 0.192 119.812 119.600 0.033 0.000 2.117 900 M HA -0.079 4.401 4.480 -0.001 0.000 0.262 900 M C 2.081 178.372 176.300 -0.014 0.000 1.065 900 M CA 1.947 57.255 55.300 0.014 0.000 1.114 900 M CB -0.656 31.953 32.600 0.014 0.000 1.361 900 M HN 0.217 nan 8.290 nan 0.000 0.408 901 A N -0.908 121.904 122.820 -0.014 0.000 1.970 901 A HA 0.237 4.556 4.320 -0.001 0.000 0.216 901 A C 2.288 179.843 177.584 -0.048 0.000 1.170 901 A CA 1.416 53.437 52.037 -0.028 0.000 0.645 901 A CB -1.145 17.842 19.000 -0.021 0.000 0.816 901 A HN 0.552 nan 8.150 nan 0.000 0.447 902 A N 0.269 123.060 122.820 -0.048 0.000 1.858 902 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 902 A C 2.202 179.635 177.584 -0.253 0.000 1.190 902 A CA 1.864 53.847 52.037 -0.090 0.000 0.617 902 A CB -0.562 18.431 19.000 -0.013 0.000 0.827 902 A HN 0.532 nan 8.150 nan 0.000 0.443 903 R N -0.410 119.901 120.500 -0.315 0.000 2.094 903 R HA -0.239 4.100 4.340 -0.001 0.000 0.239 903 R C 2.434 178.605 176.300 -0.215 0.000 1.137 903 R CA 2.241 58.079 56.100 -0.437 0.000 0.943 903 R CB -0.467 29.723 30.300 -0.184 0.000 0.850 903 R HN 0.692 nan 8.270 nan 0.000 0.433 904 Q N -0.159 119.575 119.800 -0.111 0.000 2.133 904 Q HA -0.236 4.104 4.340 -0.001 0.000 0.208 904 Q C 2.167 178.136 176.000 -0.052 0.000 0.991 904 Q CA 1.852 57.618 55.803 -0.061 0.000 0.867 904 Q CB -0.238 28.477 28.738 -0.038 0.000 0.911 904 Q HN 0.324 nan 8.270 nan 0.000 0.417 905 L N -0.150 121.039 121.223 -0.055 0.000 2.027 905 L HA -0.183 4.157 4.340 -0.001 0.000 0.206 905 L C 2.346 179.199 176.870 -0.028 0.000 1.074 905 L CA 1.856 56.681 54.840 -0.024 0.000 0.745 905 L CB -0.725 41.327 42.059 -0.012 0.000 0.898 905 L HN 0.302 nan 8.230 nan 0.000 0.433 906 H N -0.347 118.615 119.070 -0.180 0.000 2.321 906 H HA -0.215 4.340 4.556 -0.001 0.000 0.295 906 H C 1.603 176.876 175.328 -0.092 0.000 1.102 906 H CA 2.275 58.210 56.048 -0.189 0.000 1.266 906 H CB 0.110 29.576 29.762 -0.493 0.000 1.363 906 H HN 0.441 nan 8.280 nan 0.000 0.492 907 D N 0.088 120.416 120.400 -0.120 0.000 2.144 907 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 907 D C 2.209 178.462 176.300 -0.079 0.000 0.984 907 D CA 1.047 54.990 54.000 -0.095 0.000 0.834 907 D CB -0.341 40.436 40.800 -0.038 0.000 0.955 907 D HN 0.465 nan 8.370 nan 0.000 0.465 908 E N 0.524 120.705 120.200 -0.031 0.000 2.150 908 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 908 E C 1.774 178.453 176.600 0.131 0.000 0.985 908 E CA 1.121 57.548 56.400 0.045 0.000 0.814 908 E CB -0.077 29.669 29.700 0.076 0.000 0.752 908 E HN 0.174 nan 8.360 nan 0.000 0.466 909 A N 0.902 123.764 122.820 0.070 0.000 2.081 909 A HA -0.039 4.280 4.320 -0.001 0.000 0.214 909 A C 2.013 179.622 177.584 0.041 0.000 1.158 909 A CA 0.854 52.977 52.037 0.142 0.000 0.724 909 A CB -0.437 18.596 19.000 0.055 0.000 0.826 909 A HN 0.299 nan 8.150 nan 0.000 0.463 910 R N 0.077 120.483 120.500 -0.156 0.000 2.307 910 R HA 0.066 4.405 4.340 -0.001 0.000 0.199 910 R C 1.157 177.383 176.300 -0.124 0.000 1.000 910 R CA 1.114 57.110 56.100 -0.174 0.000 1.023 910 R CB -0.325 29.813 30.300 -0.270 0.000 0.908 910 R HN 0.337 nan 8.270 nan 0.000 0.473 911 K N 0.175 120.470 120.400 -0.175 0.000 2.211 911 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 911 K C -0.284 175.968 176.600 -0.580 0.000 1.050 911 K CA 1.023 57.051 56.287 -0.431 0.000 0.945 911 K CB 0.054 32.189 32.500 -0.610 0.000 0.732 911 K HN 0.135 nan 8.250 nan 0.000 0.451 912 W N -0.160 121.166 121.300 0.044 0.000 2.736 912 W HA 0.289 4.948 4.660 -0.002 0.000 0.355 912 W C 0.099 176.612 176.519 -0.010 0.000 1.102 912 W CA -0.986 56.393 57.345 0.057 0.000 1.164 912 W CB 0.866 30.405 29.460 0.132 0.000 1.422 912 W HN -0.303 nan 8.180 nan 0.000 0.572 913 S N 0.370 116.215 115.700 0.241 0.000 2.545 913 S HA 0.155 4.625 4.470 -0.001 0.000 0.275 913 S C 0.817 175.438 174.600 0.034 0.000 1.299 913 S CA -0.329 57.930 58.200 0.098 0.000 1.048 913 S CB 0.972 64.215 63.200 0.072 0.000 0.938 913 S HN 0.451 nan 8.310 nan 0.000 0.496 914 S N 3.355 119.058 115.700 0.005 0.000 2.447 914 S HA 0.002 4.472 4.470 -0.001 0.000 0.233 914 S C 0.956 175.512 174.600 -0.074 0.000 1.006 914 S CA 0.536 58.711 58.200 -0.042 0.000 0.957 914 S CB -0.206 62.984 63.200 -0.017 0.000 0.773 914 S HN 0.690 nan 8.310 nan 0.000 0.507 915 K N 2.030 122.400 120.400 -0.050 0.000 2.320 915 K HA 0.030 4.350 4.320 -0.001 0.000 0.273 915 K C 1.032 177.579 176.600 -0.088 0.000 1.146 915 K CA 0.697 56.953 56.287 -0.052 0.000 1.144 915 K CB -0.762 31.723 32.500 -0.025 0.000 0.878 915 K HN 0.431 nan 8.250 nan 0.000 0.458 916 G N 3.159 111.901 108.800 -0.096 0.000 2.143 916 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.249 916 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.249 916 G C -0.010 174.773 174.900 -0.194 0.000 0.981 916 G CA 0.249 45.278 45.100 -0.118 0.000 0.665 916 G HN 0.632 nan 8.290 nan 0.000 0.528 917 N N 0.439 118.995 118.700 -0.241 0.000 2.648 917 N HA 0.384 5.124 4.740 -0.001 0.000 0.261 917 N C 0.272 175.630 175.510 -0.253 0.000 1.138 917 N CA -0.474 52.356 53.050 -0.365 0.000 0.804 917 N CB 1.168 39.267 38.487 -0.646 0.000 1.237 917 N HN -0.050 nan 8.380 nan 0.000 0.532 918 D N 2.587 122.882 120.400 -0.174 0.000 2.312 918 D HA 0.061 4.701 4.640 -0.001 0.000 0.211 918 D C 1.824 178.065 176.300 -0.099 0.000 0.964 918 D CA 0.339 54.273 54.000 -0.109 0.000 0.877 918 D CB 0.539 41.295 40.800 -0.073 0.000 0.924 918 D HN 0.607 nan 8.370 nan 0.000 0.515 919 I N 0.606 121.093 120.570 -0.139 0.000 2.252 919 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 919 I C 1.939 178.011 176.117 -0.075 0.000 1.102 919 I CA 0.720 61.968 61.300 -0.087 0.000 1.385 919 I CB -0.050 37.910 38.000 -0.065 0.000 1.064 919 I HN 0.024 nan 8.210 nan 0.000 0.414 920 I N 0.976 121.455 120.570 -0.151 0.000 2.286 920 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 920 I C 2.909 179.010 176.117 -0.027 0.000 1.104 920 I CA 1.308 62.563 61.300 -0.075 0.000 1.397 920 I CB -1.600 36.333 38.000 -0.111 0.000 1.072 920 I HN 0.105 nan 8.210 nan 0.000 0.417 921 A N 1.313 124.104 122.820 -0.049 0.000 1.883 921 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 921 A C 2.615 180.202 177.584 0.005 0.000 1.186 921 A CA 2.263 54.290 52.037 -0.016 0.000 0.624 921 A CB -0.842 18.140 19.000 -0.031 0.000 0.822 921 A HN 0.412 nan 8.150 nan 0.000 0.444 922 A N -0.112 122.705 122.820 -0.005 0.000 1.865 922 A HA 0.115 4.434 4.320 -0.001 0.000 0.217 922 A C 2.576 180.176 177.584 0.027 0.000 1.191 922 A CA 2.485 54.527 52.037 0.009 0.000 0.623 922 A CB -1.279 17.721 19.000 0.001 0.000 0.826 922 A HN 1.193 nan 8.150 nan 0.000 0.444 923 A N -0.272 122.565 122.820 0.029 0.000 1.892 923 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 923 A C 2.115 179.740 177.584 0.069 0.000 1.188 923 A CA 2.185 54.249 52.037 0.045 0.000 0.631 923 A CB -0.549 18.481 19.000 0.050 0.000 0.822 923 A HN 0.573 nan 8.150 nan 0.000 0.447 924 K N -0.884 119.563 120.400 0.078 0.000 2.063 924 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 924 K C 2.386 179.076 176.600 0.152 0.000 1.048 924 K CA 1.539 57.914 56.287 0.147 0.000 0.928 924 K CB -0.189 32.388 32.500 0.129 0.000 0.713 924 K HN 0.398 nan 8.250 nan 0.000 0.442 925 R N 0.326 120.883 120.500 0.094 0.000 2.073 925 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 925 R C 2.407 178.750 176.300 0.072 0.000 1.134 925 R CA 1.715 57.861 56.100 0.076 0.000 0.952 925 R CB -0.217 30.112 30.300 0.048 0.000 0.850 925 R HN 0.212 nan 8.270 nan 0.000 0.433 926 M N -0.217 119.419 119.600 0.060 0.000 2.065 926 M HA -0.198 4.281 4.480 -0.001 0.000 0.259 926 M C 2.535 178.870 176.300 0.059 0.000 1.069 926 M CA 1.943 57.273 55.300 0.049 0.000 1.110 926 M CB -0.402 32.220 32.600 0.037 0.000 1.328 926 M HN 0.259 nan 8.290 nan 0.000 0.405 927 A N 0.198 123.062 122.820 0.074 0.000 1.917 927 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 927 A C 1.988 179.632 177.584 0.100 0.000 1.182 927 A CA 1.528 53.601 52.037 0.060 0.000 0.633 927 A CB -0.760 18.287 19.000 0.078 0.000 0.819 927 A HN 0.369 nan 8.150 nan 0.000 0.448 928 L N -0.789 120.518 121.223 0.141 0.000 2.093 928 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 928 L C 2.349 179.279 176.870 0.100 0.000 1.085 928 L CA 1.408 56.338 54.840 0.151 0.000 0.755 928 L CB -0.964 41.166 42.059 0.119 0.000 0.904 928 L HN 0.376 nan 8.230 nan 0.000 0.435 929 L N -2.035 119.232 121.223 0.073 0.000 2.395 929 L HA -0.142 4.198 4.340 -0.001 0.000 0.218 929 L C 2.257 179.157 176.870 0.050 0.000 1.130 929 L CA 0.353 55.224 54.840 0.051 0.000 0.826 929 L CB -0.316 41.768 42.059 0.040 0.000 0.941 929 L HN 0.259 nan 8.230 nan 0.000 0.451 930 M N -0.309 119.326 119.600 0.059 0.000 2.236 930 M HA 0.025 4.504 4.480 -0.001 0.000 0.266 930 M C 2.217 178.557 176.300 0.066 0.000 1.070 930 M CA 1.619 56.949 55.300 0.050 0.000 1.137 930 M CB -0.313 32.310 32.600 0.039 0.000 1.378 930 M HN 0.140 nan 8.290 nan 0.000 0.426 931 A N -0.411 122.471 122.820 0.104 0.000 1.929 931 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 931 A C 2.083 179.706 177.584 0.064 0.000 1.176 931 A CA 1.791 53.903 52.037 0.125 0.000 0.628 931 A CB -0.917 18.215 19.000 0.219 0.000 0.816 931 A HN 0.685 nan 8.150 nan 0.000 0.444 932 E N -0.692 119.538 120.200 0.050 0.000 2.150 932 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 932 E C 1.928 178.543 176.600 0.026 0.000 0.985 932 E CA 1.393 57.810 56.400 0.028 0.000 0.814 932 E CB -0.235 29.479 29.700 0.023 0.000 0.752 932 E HN 0.613 nan 8.360 nan 0.000 0.466 933 M N 0.820 120.439 119.600 0.032 0.000 2.175 933 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 933 M C 2.245 178.561 176.300 0.027 0.000 1.063 933 M CA 1.860 57.176 55.300 0.027 0.000 1.119 933 M CB -0.015 32.602 32.600 0.028 0.000 1.377 933 M HN 0.245 nan 8.290 nan 0.000 0.415 934 S N 0.015 115.734 115.700 0.033 0.000 2.402 934 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 934 S C 1.862 176.476 174.600 0.023 0.000 1.021 934 S CA 0.892 59.110 58.200 0.031 0.000 0.974 934 S CB -0.550 62.674 63.200 0.040 0.000 0.800 934 S HN 0.558 nan 8.310 nan 0.000 0.484 935 R N 0.997 121.509 120.500 0.020 0.000 2.061 935 R HA 0.174 4.513 4.340 -0.001 0.000 0.230 935 R C 2.456 178.763 176.300 0.011 0.000 1.140 935 R CA 1.453 57.560 56.100 0.012 0.000 0.940 935 R CB -0.828 29.475 30.300 0.006 0.000 0.839 935 R HN 0.358 nan 8.270 nan 0.000 0.429 936 L N 0.591 121.821 121.223 0.012 0.000 2.051 936 L HA -0.212 4.127 4.340 -0.001 0.000 0.214 936 L C 2.370 179.247 176.870 0.012 0.000 1.076 936 L CA 1.047 55.894 54.840 0.011 0.000 0.758 936 L CB -0.547 41.519 42.059 0.012 0.000 0.890 936 L HN 0.089 nan 8.230 nan 0.000 0.433 937 V N 0.043 119.966 119.914 0.015 0.000 3.140 937 V HA -0.227 3.893 4.120 -0.001 0.000 0.269 937 V C 2.363 178.465 176.094 0.013 0.000 1.149 937 V CA 1.409 63.718 62.300 0.015 0.000 1.162 937 V CB -0.676 31.159 31.823 0.019 0.000 0.756 937 V HN 0.443 nan 8.190 nan 0.000 0.523 938 R N -0.846 119.661 120.500 0.011 0.000 2.191 938 R HA 0.239 4.578 4.340 -0.001 0.000 0.196 938 R C 2.347 178.652 176.300 0.007 0.000 0.991 938 R CA 0.885 56.990 56.100 0.009 0.000 1.075 938 R CB -1.419 28.886 30.300 0.008 0.000 1.040 938 R HN 0.401 nan 8.270 nan 0.000 0.526 939 G N 1.357 110.160 108.800 0.006 0.000 4.025 939 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.226 939 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.226 939 G C 1.322 176.224 174.900 0.004 0.000 1.040 939 G CA 2.575 47.678 45.100 0.005 0.000 0.662 939 G HN 0.611 nan 8.290 nan 0.000 0.766 940 G N -1.434 107.369 108.800 0.005 0.000 4.861 940 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.226 940 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.226 940 G C 0.586 175.488 174.900 0.004 0.000 1.350 940 G CA 1.396 46.498 45.100 0.004 0.000 1.018 940 G HN 1.825 nan 8.290 nan 0.000 0.712 941 S N -1.707 113.996 115.700 0.003 0.000 2.588 941 S HA 0.622 5.091 4.470 -0.001 0.000 0.269 941 S C 0.813 175.415 174.600 0.003 0.000 1.157 941 S CA 1.241 59.443 58.200 0.003 0.000 0.824 941 S CB 1.014 64.216 63.200 0.003 0.000 1.126 941 S HN 2.518 nan 8.310 nan 0.000 0.464 942 G N 0.796 109.598 108.800 0.003 0.000 2.225 942 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.254 942 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.254 942 G C 0.904 175.806 174.900 0.003 0.000 0.988 942 G CA 1.542 46.643 45.100 0.003 0.000 0.625 942 G HN 1.558 nan 8.290 nan 0.000 0.527 943 T N -0.521 114.035 114.554 0.004 0.000 3.067 943 T HA 0.176 4.526 4.350 -0.001 0.000 0.261 943 T C 2.107 176.811 174.700 0.006 0.000 1.110 943 T CA 1.460 63.563 62.100 0.005 0.000 1.113 943 T CB -0.056 68.816 68.868 0.006 0.000 0.917 943 T HN 0.686 nan 8.240 nan 0.000 0.499 944 K N 2.065 122.468 120.400 0.006 0.000 1.977 944 K HA -0.077 4.243 4.320 -0.001 0.000 0.218 944 K C 2.538 179.141 176.600 0.006 0.000 1.051 944 K CA 1.188 57.478 56.287 0.006 0.000 0.953 944 K CB -0.410 32.093 32.500 0.005 0.000 0.727 944 K HN 0.132 nan 8.250 nan 0.000 0.445 945 R N 0.538 121.042 120.500 0.005 0.000 2.103 945 R HA -0.107 4.232 4.340 -0.001 0.000 0.242 945 R C 2.601 178.905 176.300 0.006 0.000 1.142 945 R CA 1.535 57.638 56.100 0.005 0.000 0.960 945 R CB -0.701 29.602 30.300 0.004 0.000 0.858 945 R HN 0.428 nan 8.270 nan 0.000 0.439 946 A N 1.279 124.103 122.820 0.006 0.000 1.858 946 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 946 A C 2.087 179.677 177.584 0.009 0.000 1.190 946 A CA 1.063 53.104 52.037 0.007 0.000 0.617 946 A CB -0.611 18.393 19.000 0.006 0.000 0.827 946 A HN 0.197 nan 8.150 nan 0.000 0.443 947 L N -0.182 121.046 121.223 0.009 0.000 1.990 947 L HA -0.201 4.138 4.340 -0.001 0.000 0.213 947 L C 2.313 179.190 176.870 0.011 0.000 1.072 947 L CA 1.967 56.813 54.840 0.011 0.000 0.755 947 L CB -0.815 41.251 42.059 0.011 0.000 0.889 947 L HN 0.440 nan 8.230 nan 0.000 0.432 948 I N -1.092 119.484 120.570 0.010 0.000 2.069 948 I HA -0.358 3.811 4.170 -0.001 0.000 0.237 948 I C 2.571 178.694 176.117 0.010 0.000 1.053 948 I CA 1.608 62.913 61.300 0.010 0.000 1.311 948 I CB -0.391 37.614 38.000 0.008 0.000 1.030 948 I HN 0.350 nan 8.210 nan 0.000 0.398 949 Q N -0.066 119.740 119.800 0.009 0.000 2.152 949 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 949 Q C 2.368 178.375 176.000 0.011 0.000 0.985 949 Q CA 2.034 57.842 55.803 0.009 0.000 0.863 949 Q CB -1.054 27.689 28.738 0.008 0.000 0.904 949 Q HN 0.672 nan 8.270 nan 0.000 0.422 950 C N -0.515 118.792 119.300 0.012 0.000 2.429 950 C HA -0.019 4.440 4.460 -0.001 0.000 0.277 950 C C 2.602 177.601 174.990 0.016 0.000 1.262 950 C CA 1.237 60.264 59.018 0.015 0.000 1.733 950 C CB -1.302 26.447 27.740 0.016 0.000 2.010 950 C HN 0.590 nan 8.230 nan 0.000 0.483 951 A N -0.046 122.783 122.820 0.015 0.000 1.968 951 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 951 A C 2.256 179.848 177.584 0.014 0.000 1.169 951 A CA 1.345 53.392 52.037 0.015 0.000 0.638 951 A CB -0.535 18.474 19.000 0.015 0.000 0.812 951 A HN 0.734 nan 8.150 nan 0.000 0.446 952 K N -0.246 120.161 120.400 0.012 0.000 2.147 952 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 952 K C 1.284 177.891 176.600 0.011 0.000 1.049 952 K CA 1.452 57.746 56.287 0.011 0.000 0.936 952 K CB -0.212 32.294 32.500 0.009 0.000 0.722 952 K HN 0.389 nan 8.250 nan 0.000 0.446 953 D N 1.075 121.483 120.400 0.013 0.000 2.084 953 D HA -0.096 4.543 4.640 -0.001 0.000 0.196 953 D C 1.895 178.204 176.300 0.016 0.000 0.985 953 D CA 0.884 54.892 54.000 0.014 0.000 0.826 953 D CB -0.268 40.541 40.800 0.016 0.000 0.978 953 D HN 0.063 nan 8.370 nan 0.000 0.456 954 I N 1.123 121.703 120.570 0.018 0.000 2.185 954 I HA -0.344 3.825 4.170 -0.001 0.000 0.246 954 I C 2.357 178.483 176.117 0.015 0.000 1.088 954 I CA 1.413 62.724 61.300 0.019 0.000 1.347 954 I CB -0.158 37.853 38.000 0.019 0.000 1.041 954 I HN -0.046 nan 8.210 nan 0.000 0.415 955 A N 0.016 122.844 122.820 0.013 0.000 1.902 955 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 955 A C 2.372 179.962 177.584 0.010 0.000 1.181 955 A CA 1.816 53.860 52.037 0.011 0.000 0.623 955 A CB -0.532 18.474 19.000 0.010 0.000 0.818 955 A HN 0.334 nan 8.150 nan 0.000 0.443 956 K N -0.499 119.907 120.400 0.010 0.000 2.103 956 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 956 K C 2.130 178.735 176.600 0.008 0.000 1.048 956 K CA 1.107 57.399 56.287 0.008 0.000 0.930 956 K CB -0.260 32.245 32.500 0.008 0.000 0.716 956 K HN 0.432 nan 8.250 nan 0.000 0.444 957 A N 0.326 123.152 122.820 0.011 0.000 1.930 957 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 957 A C 2.061 179.651 177.584 0.011 0.000 1.175 957 A CA 1.791 53.835 52.037 0.012 0.000 0.627 957 A CB -0.300 18.711 19.000 0.018 0.000 0.815 957 A HN 0.306 nan 8.150 nan 0.000 0.443 958 S N 0.451 116.157 115.700 0.011 0.000 2.371 958 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 958 S C 1.493 176.097 174.600 0.008 0.000 1.029 958 S CA 1.041 59.247 58.200 0.010 0.000 0.978 958 S CB -0.433 62.773 63.200 0.010 0.000 0.833 958 S HN 0.564 nan 8.310 nan 0.000 0.466 959 D N 1.205 121.609 120.400 0.007 0.000 2.190 959 D HA -0.117 4.522 4.640 -0.001 0.000 0.200 959 D C 1.681 177.983 176.300 0.003 0.000 0.992 959 D CA 1.119 55.122 54.000 0.005 0.000 0.854 959 D CB -0.148 40.654 40.800 0.004 0.000 0.936 959 D HN 0.286 nan 8.370 nan 0.000 0.462 960 E N -0.375 119.827 120.200 0.003 0.000 2.318 960 E HA 0.005 4.354 4.350 -0.001 0.000 0.193 960 E C 2.261 178.861 176.600 -0.001 0.000 0.998 960 E CA -0.050 56.349 56.400 -0.001 0.000 0.859 960 E CB 0.025 29.723 29.700 -0.003 0.000 0.812 960 E HN 0.108 nan 8.360 nan 0.000 0.492 961 V N 0.578 120.494 119.914 0.004 0.000 2.379 961 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 961 V C 2.015 178.115 176.094 0.009 0.000 1.044 961 V CA 2.022 64.327 62.300 0.008 0.000 1.036 961 V CB -0.656 31.175 31.823 0.013 0.000 0.664 961 V HN 0.274 nan 8.190 nan 0.000 0.453 962 T N -0.004 114.554 114.554 0.007 0.000 2.701 962 T HA -0.230 4.120 4.350 -0.001 0.000 0.263 962 T C 2.018 176.721 174.700 0.005 0.000 1.040 962 T CA 1.794 63.898 62.100 0.007 0.000 1.147 962 T CB -0.314 68.557 68.868 0.005 0.000 0.865 962 T HN 0.374 nan 8.240 nan 0.000 0.426 963 R N 0.676 121.178 120.500 0.003 0.000 2.119 963 R HA -0.121 4.218 4.340 -0.001 0.000 0.246 963 R C 2.327 178.627 176.300 0.000 0.000 1.146 963 R CA 1.488 57.589 56.100 0.001 0.000 0.962 963 R CB -0.504 29.795 30.300 -0.002 0.000 0.863 963 R HN 0.381 nan 8.270 nan 0.000 0.442 964 L N -0.214 121.009 121.223 -0.000 0.000 2.044 964 L HA -0.033 4.306 4.340 -0.001 0.000 0.205 964 L C 2.749 179.625 176.870 0.011 0.000 1.075 964 L CA 1.061 55.901 54.840 -0.001 0.000 0.747 964 L CB -0.522 41.531 42.059 -0.010 0.000 0.903 964 L HN 0.316 nan 8.230 nan 0.000 0.435 965 A N -0.043 122.787 122.820 0.017 0.000 1.978 965 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 965 A C 2.335 179.927 177.584 0.014 0.000 1.170 965 A CA 1.755 53.806 52.037 0.023 0.000 0.636 965 A CB -0.353 18.659 19.000 0.019 0.000 0.810 965 A HN 0.310 nan 8.150 nan 0.000 0.448 966 K N -1.039 119.366 120.400 0.008 0.000 2.062 966 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 966 K C 2.028 178.631 176.600 0.005 0.000 1.051 966 K CA 1.058 57.348 56.287 0.005 0.000 0.941 966 K CB -0.067 32.434 32.500 0.003 0.000 0.719 966 K HN 0.258 nan 8.250 nan 0.000 0.440 967 E N 0.757 120.961 120.200 0.005 0.000 2.153 967 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 967 E C 1.870 178.475 176.600 0.009 0.000 0.988 967 E CA 0.675 57.078 56.400 0.005 0.000 0.811 967 E CB -0.098 29.603 29.700 0.002 0.000 0.746 967 E HN 0.007 nan 8.360 nan 0.000 0.466 968 V N 0.797 120.721 119.914 0.017 0.000 2.343 968 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 968 V C 2.385 178.486 176.094 0.011 0.000 1.051 968 V CA 1.814 64.129 62.300 0.025 0.000 1.036 968 V CB -0.828 31.021 31.823 0.044 0.000 0.654 968 V HN 0.295 nan 8.190 nan 0.000 0.451 969 A N -0.317 122.506 122.820 0.006 0.000 1.930 969 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 969 A C 2.319 179.902 177.584 -0.002 0.000 1.175 969 A CA 1.915 53.951 52.037 -0.002 0.000 0.627 969 A CB -0.458 18.540 19.000 -0.003 0.000 0.815 969 A HN 0.518 nan 8.150 nan 0.000 0.443 970 K N -1.231 119.169 120.400 0.001 0.000 2.283 970 K HA -0.149 4.171 4.320 -0.001 0.000 0.202 970 K C 1.861 178.461 176.600 0.000 0.000 1.048 970 K CA 1.335 57.622 56.287 0.000 0.000 0.948 970 K CB -0.010 32.490 32.500 0.001 0.000 0.742 970 K HN 0.350 nan 8.250 nan 0.000 0.458 971 Q N 0.136 119.937 119.800 0.002 0.000 2.339 971 Q HA 0.079 4.418 4.340 -0.001 0.000 0.205 971 Q C 0.140 176.140 176.000 0.000 0.000 0.925 971 Q CA 0.163 55.968 55.803 0.003 0.000 0.898 971 Q CB 0.022 28.765 28.738 0.007 0.000 1.013 971 Q HN 0.316 nan 8.270 nan 0.000 0.504 972 C N 1.220 120.518 119.300 -0.003 0.000 2.634 972 C HA 0.091 4.551 4.460 -0.001 0.000 0.417 972 C C 1.785 176.770 174.990 -0.008 0.000 1.334 972 C CA 1.140 60.153 59.018 -0.008 0.000 1.829 972 C CB -0.029 27.703 27.740 -0.014 0.000 2.665 972 C HN 0.682 nan 8.230 nan 0.000 0.614 973 T N -0.334 114.214 114.554 -0.010 0.000 3.085 973 T HA 0.166 4.515 4.350 -0.001 0.000 0.264 973 T C -0.217 174.477 174.700 -0.011 0.000 1.019 973 T CA -0.071 62.024 62.100 -0.008 0.000 0.910 973 T CB -0.203 68.661 68.868 -0.006 0.000 1.059 973 T HN 0.736 nan 8.240 nan 0.000 0.542 974 D N 1.570 121.961 120.400 -0.014 0.000 2.427 974 D HA 0.292 4.931 4.640 -0.001 0.000 0.226 974 D C 1.043 177.334 176.300 -0.016 0.000 1.076 974 D CA -0.547 53.443 54.000 -0.016 0.000 0.849 974 D CB 1.504 42.291 40.800 -0.021 0.000 1.052 974 D HN 0.026 nan 8.370 nan 0.000 0.515 975 K N 3.080 123.473 120.400 -0.013 0.000 2.063 975 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 975 K C 1.638 178.230 176.600 -0.013 0.000 1.048 975 K CA 0.846 57.126 56.287 -0.011 0.000 0.928 975 K CB 0.257 32.752 32.500 -0.009 0.000 0.713 975 K HN 0.157 nan 8.250 nan 0.000 0.442 976 R N 1.487 121.978 120.500 -0.015 0.000 2.097 976 R HA -0.126 4.214 4.340 -0.001 0.000 0.236 976 R C 2.113 178.401 176.300 -0.020 0.000 1.135 976 R CA 1.705 57.795 56.100 -0.016 0.000 0.934 976 R CB -0.837 29.452 30.300 -0.017 0.000 0.846 976 R HN 0.218 nan 8.270 nan 0.000 0.431 977 I N 0.592 121.147 120.570 -0.025 0.000 2.233 977 I HA -0.096 4.073 4.170 -0.001 0.000 0.243 977 I C 2.404 178.504 176.117 -0.028 0.000 1.093 977 I CA 1.066 62.347 61.300 -0.032 0.000 1.380 977 I CB -1.243 36.731 38.000 -0.043 0.000 1.067 977 I HN 0.271 nan 8.210 nan 0.000 0.413 978 R N 0.536 121.022 120.500 -0.022 0.000 2.211 978 R HA -0.158 4.181 4.340 -0.001 0.000 0.240 978 R C 2.003 178.294 176.300 -0.015 0.000 1.144 978 R CA 1.645 57.734 56.100 -0.017 0.000 0.992 978 R CB -0.041 30.251 30.300 -0.013 0.000 0.869 978 R HN 0.349 nan 8.270 nan 0.000 0.462 979 T N 0.050 114.595 114.554 -0.015 0.000 2.781 979 T HA 0.004 4.353 4.350 -0.001 0.000 0.252 979 T C 1.335 176.027 174.700 -0.014 0.000 1.039 979 T CA 1.277 63.370 62.100 -0.012 0.000 1.147 979 T CB -0.177 68.684 68.868 -0.011 0.000 0.865 979 T HN 0.498 nan 8.240 nan 0.000 0.423 980 N N 1.245 119.935 118.700 -0.017 0.000 2.094 980 N HA -0.118 4.621 4.740 -0.001 0.000 0.191 980 N C 1.749 177.248 175.510 -0.019 0.000 1.023 980 N CA 0.779 53.818 53.050 -0.018 0.000 0.857 980 N CB -0.244 38.229 38.487 -0.024 0.000 1.013 980 N HN 0.085 nan 8.380 nan 0.000 0.426 981 L N 1.626 122.836 121.223 -0.022 0.000 2.012 981 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 981 L C 1.941 178.805 176.870 -0.011 0.000 1.073 981 L CA 1.455 56.283 54.840 -0.020 0.000 0.748 981 L CB -0.623 41.423 42.059 -0.022 0.000 0.891 981 L HN 0.218 nan 8.230 nan 0.000 0.431 982 L N -1.025 120.192 121.223 -0.009 0.000 2.017 982 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 982 L C 2.639 179.506 176.870 -0.005 0.000 1.073 982 L CA 1.691 56.528 54.840 -0.006 0.000 0.745 982 L CB -0.797 41.259 42.059 -0.005 0.000 0.894 982 L HN 0.505 nan 8.230 nan 0.000 0.432 983 Q N 0.678 120.474 119.800 -0.006 0.000 1.967 983 Q HA -0.257 4.083 4.340 -0.001 0.000 0.210 983 Q C 2.245 178.243 176.000 -0.004 0.000 1.005 983 Q CA 3.444 59.244 55.803 -0.005 0.000 0.862 983 Q CB -0.404 28.330 28.738 -0.006 0.000 0.939 983 Q HN 0.472 nan 8.270 nan 0.000 0.417 984 V N 0.131 120.041 119.914 -0.006 0.000 2.469 984 V HA -0.225 3.894 4.120 -0.001 0.000 0.251 984 V C 2.508 178.600 176.094 -0.003 0.000 1.064 984 V CA 1.949 64.245 62.300 -0.006 0.000 1.066 984 V CB -1.877 29.941 31.823 -0.009 0.000 0.667 984 V HN 0.687 nan 8.190 nan 0.000 0.461 985 C N -1.026 118.272 119.300 -0.002 0.000 2.697 985 C HA 0.335 4.794 4.460 -0.001 0.000 0.267 985 C C 2.131 177.122 174.990 0.002 0.000 1.278 985 C CA 0.094 59.113 59.018 0.001 0.000 1.708 985 C CB -0.877 26.865 27.740 0.003 0.000 1.860 985 C HN 0.556 nan 8.230 nan 0.000 0.589 986 E N 1.955 122.156 120.200 0.001 0.000 2.170 986 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 986 E C 2.381 178.983 176.600 0.003 0.000 0.981 986 E CA 0.847 57.248 56.400 0.002 0.000 0.830 986 E CB -0.309 29.392 29.700 0.001 0.000 0.775 986 E HN 0.775 nan 8.360 nan 0.000 0.470 987 R N 0.585 121.086 120.500 0.003 0.000 2.148 987 R HA 0.103 4.443 4.340 -0.001 0.000 0.223 987 R C 2.454 178.756 176.300 0.005 0.000 1.088 987 R CA 0.440 56.542 56.100 0.004 0.000 0.985 987 R CB -0.405 29.897 30.300 0.003 0.000 0.880 987 R HN 0.150 nan 8.270 nan 0.000 0.451 988 I N 2.170 122.742 120.570 0.004 0.000 2.065 988 I HA -0.281 3.889 4.170 -0.001 0.000 0.236 988 I C -0.571 175.549 176.117 0.006 0.000 1.028 988 I CA 1.899 63.202 61.300 0.004 0.000 1.299 988 I CB -1.874 36.129 38.000 0.005 0.000 1.015 988 I HN 0.053 nan 8.210 nan 0.000 0.396 989 P HA -0.200 nan 4.420 nan 0.000 0.216 989 P C 1.681 178.986 177.300 0.008 0.000 1.167 989 P CA 2.272 65.376 63.100 0.007 0.000 0.914 989 P CB -0.305 31.399 31.700 0.006 0.000 0.793 990 T N -0.289 114.271 114.554 0.009 0.000 2.622 990 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 990 T C 1.824 176.532 174.700 0.014 0.000 1.047 990 T CA 1.599 63.705 62.100 0.011 0.000 1.159 990 T CB -1.185 67.690 68.868 0.011 0.000 0.863 990 T HN 0.049 nan 8.240 nan 0.000 0.422 991 I N 2.113 122.691 120.570 0.013 0.000 2.194 991 I HA -0.227 3.943 4.170 -0.001 0.000 0.246 991 I C 2.814 178.939 176.117 0.014 0.000 1.093 991 I CA 1.621 62.930 61.300 0.014 0.000 1.355 991 I CB -0.589 37.414 38.000 0.006 0.000 1.046 991 I HN 0.328 nan 8.210 nan 0.000 0.413 992 S N -0.937 114.769 115.700 0.011 0.000 2.423 992 S HA -0.142 4.327 4.470 -0.001 0.000 0.231 992 S C 1.932 176.540 174.600 0.013 0.000 1.014 992 S CA 1.601 59.807 58.200 0.012 0.000 0.965 992 S CB -0.722 62.484 63.200 0.010 0.000 0.785 992 S HN 0.398 nan 8.310 nan 0.000 0.495 993 T N 1.997 116.559 114.554 0.013 0.000 2.978 993 T HA 0.060 4.410 4.350 -0.001 0.000 0.262 993 T C 1.916 176.625 174.700 0.015 0.000 1.063 993 T CA 1.047 63.155 62.100 0.013 0.000 1.140 993 T CB -0.238 68.637 68.868 0.011 0.000 0.886 993 T HN 0.527 nan 8.240 nan 0.000 0.470 994 Q N 0.290 120.101 119.800 0.019 0.000 2.167 994 Q HA -0.014 4.325 4.340 -0.001 0.000 0.202 994 Q C 2.224 178.238 176.000 0.024 0.000 0.970 994 Q CA 0.888 56.705 55.803 0.023 0.000 0.855 994 Q CB -0.266 28.491 28.738 0.031 0.000 0.911 994 Q HN 0.314 nan 8.270 nan 0.000 0.438 995 L N 1.301 122.538 121.223 0.023 0.000 2.046 995 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 995 L C 1.900 178.782 176.870 0.019 0.000 1.077 995 L CA 1.808 56.661 54.840 0.022 0.000 0.747 995 L CB -0.157 41.914 42.059 0.019 0.000 0.896 995 L HN 0.010 nan 8.230 nan 0.000 0.432 996 K N -0.572 119.838 120.400 0.016 0.000 2.057 996 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 996 K C 2.080 178.688 176.600 0.013 0.000 1.049 996 K CA 1.789 58.084 56.287 0.014 0.000 0.931 996 K CB -0.285 32.222 32.500 0.012 0.000 0.714 996 K HN 0.381 nan 8.250 nan 0.000 0.440 997 I N 1.203 121.782 120.570 0.014 0.000 2.163 997 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 997 I C 2.319 178.444 176.117 0.014 0.000 1.081 997 I CA 1.180 62.487 61.300 0.013 0.000 1.353 997 I CB -0.364 37.644 38.000 0.013 0.000 1.054 997 I HN 0.078 nan 8.210 nan 0.000 0.407 998 L N 0.683 121.917 121.223 0.018 0.000 2.079 998 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 998 L C 2.788 179.669 176.870 0.017 0.000 1.081 998 L CA 1.838 56.690 54.840 0.019 0.000 0.752 998 L CB -0.659 41.416 42.059 0.027 0.000 0.896 998 L HN 0.373 nan 8.230 nan 0.000 0.433 999 S N -2.198 113.512 115.700 0.017 0.000 2.428 999 S HA -0.132 4.337 4.470 -0.001 0.000 0.230 999 S C 1.892 176.500 174.600 0.013 0.000 1.014 999 S CA 1.348 59.558 58.200 0.016 0.000 0.957 999 S CB -0.613 62.597 63.200 0.016 0.000 0.784 999 S HN 0.338 nan 8.310 nan 0.000 0.499 1000 T N 2.624 117.185 114.554 0.011 0.000 2.821 1000 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 1000 T C 2.089 176.794 174.700 0.009 0.000 1.046 1000 T CA 1.329 63.434 62.100 0.009 0.000 1.139 1000 T CB -0.607 68.266 68.868 0.009 0.000 0.871 1000 T HN 0.481 nan 8.240 nan 0.000 0.454 1001 V N 1.049 120.968 119.914 0.009 0.000 2.358 1001 V HA -0.090 4.030 4.120 -0.001 0.000 0.246 1001 V C 2.338 178.437 176.094 0.008 0.000 1.047 1001 V CA 2.038 64.342 62.300 0.008 0.000 1.035 1001 V CB -0.612 31.215 31.823 0.008 0.000 0.658 1001 V HN 0.237 nan 8.190 nan 0.000 0.452 1002 K N 1.329 121.735 120.400 0.010 0.000 2.032 1002 K HA -0.025 4.295 4.320 -0.001 0.000 0.209 1002 K C 2.185 178.790 176.600 0.009 0.000 1.048 1002 K CA 2.166 58.459 56.287 0.010 0.000 0.927 1002 K CB -1.114 31.394 32.500 0.013 0.000 0.712 1002 K HN 0.622 nan 8.250 nan 0.000 0.441 1003 A N 0.010 122.836 122.820 0.009 0.000 1.873 1003 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 1003 A C 2.392 179.980 177.584 0.007 0.000 1.193 1003 A CA 2.947 54.989 52.037 0.008 0.000 0.629 1003 A CB -1.720 17.285 19.000 0.008 0.000 0.826 1003 A HN 0.648 nan 8.150 nan 0.000 0.447 1004 T N -2.578 111.980 114.554 0.006 0.000 2.881 1004 T HA -0.126 4.224 4.350 -0.001 0.000 0.270 1004 T C 1.858 176.561 174.700 0.005 0.000 1.068 1004 T CA 1.800 63.903 62.100 0.005 0.000 1.131 1004 T CB -0.409 68.462 68.868 0.005 0.000 0.871 1004 T HN 0.362 nan 8.240 nan 0.000 0.479 1005 M N 0.361 119.964 119.600 0.005 0.000 2.175 1005 M HA 0.200 4.680 4.480 -0.001 0.000 0.264 1005 M C 0.539 176.842 176.300 0.005 0.000 1.063 1005 M CA 0.667 55.970 55.300 0.005 0.000 1.119 1005 M CB -0.332 32.271 32.600 0.006 0.000 1.377 1005 M HN 0.267 nan 8.290 nan 0.000 0.415 1006 L N 0.663 121.889 121.223 0.006 0.000 2.578 1006 L HA -0.085 4.254 4.340 -0.001 0.000 0.279 1006 L C 1.394 178.266 176.870 0.004 0.000 1.227 1006 L CA 0.824 55.667 54.840 0.005 0.000 0.900 1006 L CB -0.422 41.641 42.059 0.006 0.000 1.144 1006 L HN 0.663 nan 8.230 nan 0.000 0.496 1007 G N 2.675 111.477 108.800 0.004 0.000 2.454 1007 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.225 1007 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.225 1007 G C 0.500 175.402 174.900 0.003 0.000 1.138 1007 G CA -0.150 44.952 45.100 0.003 0.000 0.667 1007 G HN 0.532 nan 8.290 nan 0.000 0.512 1008 R N 1.354 121.855 120.500 0.003 0.000 2.619 1008 R HA 0.402 4.741 4.340 -0.001 0.000 0.268 1008 R C 1.948 178.249 176.300 0.003 0.000 0.990 1008 R CA 1.337 57.439 56.100 0.003 0.000 1.092 1008 R CB 0.550 30.852 30.300 0.003 0.000 0.935 1008 R HN 0.701 nan 8.270 nan 0.000 0.415 1009 T N -2.140 112.416 114.554 0.002 0.000 2.959 1009 T HA 0.028 4.378 4.350 -0.001 0.000 0.254 1009 T C 0.812 175.514 174.700 0.002 0.000 1.003 1009 T CA 0.283 62.384 62.100 0.002 0.000 0.950 1009 T CB -0.015 68.855 68.868 0.002 0.000 1.090 1009 T HN 0.607 nan 8.240 nan 0.000 0.503 1010 N N 1.105 119.806 118.700 0.002 0.000 2.416 1010 N HA 0.176 4.916 4.740 -0.001 0.000 0.177 1010 N C 0.250 175.761 175.510 0.002 0.000 1.036 1010 N CA -0.075 52.976 53.050 0.002 0.000 0.901 1010 N CB -0.632 37.855 38.487 0.001 0.000 0.976 1010 N HN 0.311 nan 8.380 nan 0.000 0.444 1011 I N 1.584 122.155 120.570 0.002 0.000 2.648 1011 I HA -0.057 4.113 4.170 -0.001 0.000 0.284 1011 I C 0.897 177.015 176.117 0.002 0.000 1.153 1011 I CA -0.175 61.126 61.300 0.002 0.000 1.426 1011 I CB 0.697 38.699 38.000 0.002 0.000 1.381 1011 I HN 0.223 nan 8.210 nan 0.000 0.571 1012 S N 4.549 120.250 115.700 0.001 0.000 2.569 1012 S HA -0.009 4.460 4.470 -0.001 0.000 0.274 1012 S C 0.949 175.550 174.600 0.002 0.000 1.353 1012 S CA -0.333 57.867 58.200 0.001 0.000 1.023 1012 S CB 0.581 63.782 63.200 0.001 0.000 0.876 1012 S HN 0.638 nan 8.310 nan 0.000 0.540 1013 D N 1.656 122.057 120.400 0.002 0.000 2.084 1013 D HA -0.091 4.549 4.640 -0.001 0.000 0.194 1013 D C 1.797 178.099 176.300 0.002 0.000 0.990 1013 D CA 1.437 55.439 54.000 0.002 0.000 0.826 1013 D CB -0.351 40.450 40.800 0.002 0.000 0.971 1013 D HN 0.676 nan 8.370 nan 0.000 0.453 1014 E N 0.988 121.188 120.200 0.001 0.000 2.118 1014 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 1014 E C 1.948 178.548 176.600 -0.000 0.000 0.992 1014 E CA 0.601 57.001 56.400 -0.000 0.000 0.804 1014 E CB -0.211 29.488 29.700 -0.001 0.000 0.741 1014 E HN 0.417 nan 8.360 nan 0.000 0.458 1015 E N -0.183 120.017 120.200 0.000 0.000 2.047 1015 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 1015 E C 1.979 178.580 176.600 0.002 0.000 0.987 1015 E CA 1.446 57.846 56.400 0.000 0.000 0.799 1015 E CB 0.083 29.784 29.700 0.001 0.000 0.752 1015 E HN 0.241 nan 8.360 nan 0.000 0.449 1016 S N 0.958 116.659 115.700 0.003 0.000 2.368 1016 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 1016 S C 1.905 176.509 174.600 0.006 0.000 1.030 1016 S CA 1.279 59.482 58.200 0.005 0.000 0.999 1016 S CB -0.275 62.928 63.200 0.005 0.000 0.844 1016 S HN 0.142 nan 8.310 nan 0.000 0.459 1017 E N 1.302 121.505 120.200 0.005 0.000 2.274 1017 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 1017 E C 2.036 178.640 176.600 0.006 0.000 0.996 1017 E CA 0.718 57.122 56.400 0.006 0.000 0.840 1017 E CB -0.282 29.421 29.700 0.006 0.000 0.772 1017 E HN 0.463 nan 8.360 nan 0.000 0.491 1018 Q N -0.361 119.441 119.800 0.002 0.000 2.137 1018 Q HA 0.168 4.507 4.340 -0.001 0.000 0.198 1018 Q C 1.889 177.890 176.000 0.003 0.000 0.960 1018 Q CA 1.473 57.276 55.803 -0.001 0.000 0.847 1018 Q CB -0.441 28.294 28.738 -0.006 0.000 0.915 1018 Q HN 0.295 nan 8.270 nan 0.000 0.448 1019 A N -0.619 122.204 122.820 0.005 0.000 1.883 1019 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 1019 A C 2.295 179.888 177.584 0.015 0.000 1.186 1019 A CA 2.142 54.185 52.037 0.009 0.000 0.624 1019 A CB -1.193 17.812 19.000 0.008 0.000 0.822 1019 A HN 0.449 nan 8.150 nan 0.000 0.444 1020 T N 0.007 114.570 114.554 0.015 0.000 2.720 1020 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 1020 T C 1.674 176.391 174.700 0.028 0.000 1.037 1020 T CA 1.732 63.844 62.100 0.020 0.000 1.144 1020 T CB -0.293 68.585 68.868 0.017 0.000 0.864 1020 T HN 0.659 nan 8.240 nan 0.000 0.444 1021 E N 0.423 120.638 120.200 0.024 0.000 2.347 1021 E HA 0.045 4.394 4.350 -0.001 0.000 0.196 1021 E C 1.992 178.622 176.600 0.050 0.000 1.008 1021 E CA 0.602 57.022 56.400 0.034 0.000 0.852 1021 E CB -0.085 29.627 29.700 0.020 0.000 0.783 1021 E HN 0.555 nan 8.360 nan 0.000 0.505 1022 M N -0.146 119.476 119.600 0.037 0.000 2.476 1022 M HA -0.034 4.445 4.480 -0.001 0.000 0.262 1022 M C 1.923 178.275 176.300 0.086 0.000 1.111 1022 M CA 0.395 55.724 55.300 0.048 0.000 1.127 1022 M CB 0.068 32.679 32.600 0.018 0.000 1.376 1022 M HN 0.116 nan 8.290 nan 0.000 0.465 1023 L N 0.587 121.847 121.223 0.062 0.000 2.007 1023 L HA -0.045 4.295 4.340 -0.001 0.000 0.205 1023 L C 2.392 179.299 176.870 0.063 0.000 1.073 1023 L CA 1.542 56.414 54.840 0.053 0.000 0.744 1023 L CB -0.966 41.115 42.059 0.037 0.000 0.898 1023 L HN 0.016 nan 8.230 nan 0.000 0.435 1024 V N -0.446 119.506 119.914 0.063 0.000 2.380 1024 V HA -0.362 3.758 4.120 -0.001 0.000 0.251 1024 V C 2.550 178.687 176.094 0.071 0.000 1.063 1024 V CA 2.119 64.454 62.300 0.058 0.000 1.055 1024 V CB -0.946 30.911 31.823 0.057 0.000 0.657 1024 V HN 0.651 nan 8.190 nan 0.000 0.455 1025 H N 0.054 119.129 119.070 0.008 0.000 2.363 1025 H HA -0.083 4.472 4.556 -0.001 0.000 0.301 1025 H C 2.330 177.663 175.328 0.007 0.000 1.074 1025 H CA 1.842 57.895 56.048 0.007 0.000 1.354 1025 H CB -0.066 29.700 29.762 0.006 0.000 1.397 1025 H HN 0.313 nan 8.280 nan 0.000 0.516 1026 N N 0.050 118.804 118.700 0.090 0.000 2.244 1026 N HA -0.110 4.629 4.740 -0.001 0.000 0.183 1026 N C 1.880 177.378 175.510 -0.021 0.000 1.016 1026 N CA 0.991 54.061 53.050 0.033 0.000 0.866 1026 N CB -0.096 38.432 38.487 0.068 0.000 0.980 1026 N HN 0.503 nan 8.380 nan 0.000 0.430 1027 A N 0.922 123.737 122.820 -0.009 0.000 1.873 1027 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 1027 A C 2.158 179.717 177.584 -0.041 0.000 1.186 1027 A CA 1.088 53.117 52.037 -0.013 0.000 0.616 1027 A CB -0.632 18.371 19.000 0.005 0.000 0.823 1027 A HN 0.364 nan 8.150 nan 0.000 0.442 1028 Q N -0.017 119.741 119.800 -0.070 0.000 2.077 1028 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 1028 Q C 1.892 177.827 176.000 -0.109 0.000 0.989 1028 Q CA 2.006 57.754 55.803 -0.091 0.000 0.853 1028 Q CB -0.276 28.386 28.738 -0.128 0.000 0.907 1028 Q HN 0.800 nan 8.270 nan 0.000 0.418 1029 N N -0.160 118.444 118.700 -0.160 0.000 2.270 1029 N HA -0.111 4.628 4.740 -0.001 0.000 0.181 1029 N C 1.678 177.149 175.510 -0.066 0.000 1.016 1029 N CA 0.330 53.300 53.050 -0.132 0.000 0.870 1029 N CB 0.001 38.380 38.487 -0.179 0.000 0.979 1029 N HN 0.096 nan 8.380 nan 0.000 0.431 1030 L N 1.678 122.871 121.223 -0.049 0.000 1.994 1030 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 1030 L C 2.191 179.050 176.870 -0.018 0.000 1.071 1030 L CA 1.605 56.432 54.840 -0.023 0.000 0.745 1030 L CB -0.563 41.489 42.059 -0.011 0.000 0.892 1030 L HN 0.104 nan 8.230 nan 0.000 0.431 1031 M N -1.163 118.424 119.600 -0.022 0.000 2.080 1031 M HA -0.224 4.255 4.480 -0.001 0.000 0.260 1031 M C 2.258 178.548 176.300 -0.016 0.000 1.068 1031 M CA 1.525 56.815 55.300 -0.016 0.000 1.109 1031 M CB -1.483 31.104 32.600 -0.022 0.000 1.342 1031 M HN 0.390 nan 8.290 nan 0.000 0.405 1032 Q N 0.274 120.057 119.800 -0.029 0.000 2.096 1032 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 1032 Q C 2.192 178.183 176.000 -0.015 0.000 0.982 1032 Q CA 1.746 57.533 55.803 -0.025 0.000 0.850 1032 Q CB -0.188 28.527 28.738 -0.039 0.000 0.901 1032 Q HN 0.514 nan 8.270 nan 0.000 0.422 1033 S N -0.259 115.431 115.700 -0.016 0.000 2.387 1033 S HA -0.071 4.398 4.470 -0.001 0.000 0.226 1033 S C 2.127 176.728 174.600 0.001 0.000 1.026 1033 S CA 0.963 59.158 58.200 -0.008 0.000 0.972 1033 S CB -0.097 63.097 63.200 -0.009 0.000 0.814 1033 S HN 0.161 nan 8.310 nan 0.000 0.477 1034 V N 3.322 123.239 119.914 0.004 0.000 2.261 1034 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 1034 V C 2.456 178.565 176.094 0.025 0.000 1.047 1034 V CA 2.035 64.345 62.300 0.016 0.000 1.015 1034 V CB -0.733 31.100 31.823 0.017 0.000 0.642 1034 V HN 0.586 nan 8.190 nan 0.000 0.446 1035 K N 0.508 120.921 120.400 0.022 0.000 2.280 1035 K HA -0.231 4.089 4.320 -0.001 0.000 0.202 1035 K C 1.857 178.472 176.600 0.025 0.000 1.047 1035 K CA 2.041 58.349 56.287 0.034 0.000 0.942 1035 K CB -0.165 32.352 32.500 0.027 0.000 0.739 1035 K HN 0.489 nan 8.250 nan 0.000 0.457 1036 E N 0.251 120.456 120.200 0.009 0.000 2.152 1036 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 1036 E C 1.587 178.183 176.600 -0.007 0.000 0.983 1036 E CA 1.481 57.880 56.400 -0.001 0.000 0.818 1036 E CB 0.193 29.889 29.700 -0.007 0.000 0.758 1036 E HN 0.349 nan 8.360 nan 0.000 0.467 1037 T N -0.138 114.418 114.554 0.003 0.000 2.737 1037 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 1037 T C 1.935 176.639 174.700 0.007 0.000 1.038 1037 T CA 1.042 63.145 62.100 0.004 0.000 1.144 1037 T CB -0.241 68.637 68.868 0.017 0.000 0.866 1037 T HN -0.021 nan 8.240 nan 0.000 0.434 1038 V N 1.965 121.904 119.914 0.041 0.000 2.278 1038 V HA -0.284 3.836 4.120 -0.001 0.000 0.251 1038 V C 2.656 178.702 176.094 -0.081 0.000 1.062 1038 V CA 1.838 64.189 62.300 0.084 0.000 1.038 1038 V CB -0.571 31.337 31.823 0.142 0.000 0.646 1038 V HN 0.440 nan 8.190 nan 0.000 0.447 1039 R N -0.545 119.914 120.500 -0.069 0.000 2.066 1039 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 1039 R C 2.244 178.422 176.300 -0.203 0.000 1.131 1039 R CA 1.237 57.259 56.100 -0.131 0.000 0.955 1039 R CB -0.376 29.901 30.300 -0.040 0.000 0.851 1039 R HN 0.482 nan 8.270 nan 0.000 0.432 1040 E N 0.609 120.730 120.200 -0.132 0.000 2.274 1040 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 1040 E C 1.788 178.291 176.600 -0.162 0.000 0.996 1040 E CA 0.831 57.155 56.400 -0.126 0.000 0.840 1040 E CB 0.124 29.782 29.700 -0.070 0.000 0.772 1040 E HN 0.314 nan 8.360 nan 0.000 0.491 1041 A N 1.142 123.859 122.820 -0.172 0.000 1.970 1041 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 1041 A C 2.106 179.480 177.584 -0.351 0.000 1.170 1041 A CA 0.990 52.955 52.037 -0.119 0.000 0.645 1041 A CB -0.150 18.891 19.000 0.068 0.000 0.816 1041 A HN 0.095 nan 8.150 nan 0.000 0.447 1042 E N 0.546 120.248 120.200 -0.831 0.000 2.046 1042 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 1042 E C 2.215 178.377 176.600 -0.730 0.000 0.982 1042 E CA 1.152 56.636 56.400 -1.527 0.000 0.800 1042 E CB -0.283 28.238 29.700 -1.965 0.000 0.756 1042 E HN 0.430 nan 8.360 nan 0.000 0.449 1043 A N 1.396 123.947 122.820 -0.448 0.000 1.917 1043 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 1043 A C 2.367 179.838 177.584 -0.188 0.000 1.182 1043 A CA 2.235 54.121 52.037 -0.252 0.000 0.633 1043 A CB -0.691 18.207 19.000 -0.169 0.000 0.819 1043 A HN 0.358 nan 8.150 nan 0.000 0.448 1044 A N -0.799 121.916 122.820 -0.175 0.000 2.168 1044 A HA 0.271 4.590 4.320 -0.001 0.000 0.215 1044 A C 1.567 179.105 177.584 -0.077 0.000 1.152 1044 A CA 0.918 52.894 52.037 -0.101 0.000 0.716 1044 A CB -0.368 18.589 19.000 -0.071 0.000 0.794 1044 A HN 0.409 nan 8.150 nan 0.000 0.465 1056 L N 2.100 123.307 121.223 -0.026 0.000 2.357 1056 L HA 0.587 4.927 4.340 -0.001 0.000 0.273 1056 L C 0.876 177.600 176.870 -0.242 0.000 1.080 1056 L CA -0.925 53.809 54.840 -0.177 0.000 0.803 1056 L CB 1.111 43.010 42.059 -0.266 0.000 1.174 1056 L HN 0.407 nan 8.230 nan 0.000 0.443 1057 R N 1.883 122.184 120.500 -0.332 0.000 2.234 1057 R HA 0.194 4.534 4.340 -0.001 0.000 0.324 1057 R C -1.717 174.322 176.300 -0.434 0.000 1.054 1057 R CA -0.307 55.651 56.100 -0.237 0.000 0.912 1057 R CB 0.553 30.774 30.300 -0.130 0.000 1.030 1057 R HN 0.486 nan 8.270 nan 0.000 0.455 1058 W N 4.976 126.243 121.300 -0.055 0.000 2.338 1058 W HA 0.399 5.060 4.660 0.002 0.000 0.315 1058 W C -1.084 175.533 176.519 0.163 0.000 1.005 1058 W CA -0.600 56.689 57.345 -0.093 0.000 1.380 1058 W CB 1.833 31.122 29.460 -0.286 0.000 1.235 1058 W HN 0.139 nan 8.180 nan 0.000 0.409 1059 V N 5.182 125.413 119.914 0.529 0.000 2.524 1059 V HA 0.381 4.500 4.120 -0.001 0.000 0.297 1059 V C 0.178 176.541 176.094 0.449 0.000 1.035 1059 V CA -1.354 61.204 62.300 0.430 0.000 0.867 1059 V CB 1.323 33.270 31.823 0.207 0.000 1.004 1059 V HN 0.296 nan 8.190 nan 0.000 0.426 1060 R N 2.508 123.169 120.500 0.268 0.000 2.583 1060 R HA 0.092 4.432 4.340 -0.001 0.000 0.274 1060 R C -0.032 176.233 176.300 -0.058 0.000 0.998 1060 R CA -0.323 55.701 56.100 -0.127 0.000 1.081 1060 R CB 0.263 30.383 30.300 -0.299 0.000 0.940 1060 R HN 0.499 nan 8.270 nan 0.000 0.413 1061 K N 1.678 122.006 120.400 -0.121 0.000 2.312 1061 K HA 0.122 4.441 4.320 -0.001 0.000 0.287 1061 K C -0.782 175.769 176.600 -0.082 0.000 1.062 1061 K CA 0.253 56.503 56.287 -0.061 0.000 0.934 1061 K CB 0.808 33.274 32.500 -0.056 0.000 1.027 1061 K HN 0.424 nan 8.250 nan 0.000 0.478 1062 T N 5.264 119.791 114.554 -0.045 0.000 2.887 1062 T HA 0.649 4.999 4.350 -0.001 0.000 0.288 1062 T C -2.089 172.596 174.700 -0.025 0.000 1.021 1062 T CA -1.072 61.002 62.100 -0.043 0.000 1.000 1062 T CB 1.467 70.312 68.868 -0.038 0.000 1.034 1062 T HN 0.654 nan 8.240 nan 0.000 0.467 1063 P HA 0.000 nan 4.420 nan 0.000 0.216 1063 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 1063 P CB 0.000 31.692 31.700 -0.014 0.000 0.726