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 1ht3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVVKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.206 177.584 -0.631 0.000 1.274 1 A CA 0.000 51.695 52.037 -0.570 0.000 0.836 1 A CB 0.000 18.430 19.000 -0.950 0.000 0.831 2 A N 0.720 123.311 122.820 -0.381 0.000 2.381 2 A HA 0.725 5.058 4.320 0.022 0.000 0.299 2 A C -0.690 176.801 177.584 -0.155 0.000 1.049 2 A CA -0.236 51.626 52.037 -0.291 0.000 0.715 2 A CB 1.322 20.227 19.000 -0.159 0.000 1.222 2 A HN 1.010 nan 8.150 nan 0.000 0.428 3 Q N 2.150 121.910 119.800 -0.067 0.000 2.398 3 Q HA 0.397 4.750 4.340 0.022 0.000 0.251 3 Q C -0.284 175.691 176.000 -0.042 0.000 0.999 3 Q CA -0.160 55.657 55.803 0.022 0.000 0.874 3 Q CB 0.851 29.677 28.738 0.148 0.000 1.215 3 Q HN 0.733 nan 8.270 nan 0.000 0.470 4 T N 3.339 117.864 114.554 -0.047 0.000 2.910 4 T HA 0.155 4.518 4.350 0.022 0.000 0.293 4 T C 0.049 174.738 174.700 -0.017 0.000 1.015 4 T CA 0.178 62.252 62.100 -0.044 0.000 1.094 4 T CB 0.116 68.967 68.868 -0.029 0.000 0.968 4 T HN 0.975 nan 8.240 nan 0.000 0.521 5 N N 1.105 119.803 118.700 -0.004 0.000 2.725 5 N HA -0.166 4.587 4.740 0.022 0.000 0.251 5 N C -0.284 175.235 175.510 0.015 0.000 1.031 5 N CA 0.227 53.285 53.050 0.014 0.000 0.720 5 N CB -0.999 37.497 38.487 0.015 0.000 0.930 5 N HN 0.823 nan 8.380 nan 0.000 0.543 6 A N 0.343 123.172 122.820 0.015 0.000 2.332 6 A HA 0.562 4.895 4.320 0.022 0.000 0.258 6 A C -1.763 175.839 177.584 0.031 0.000 1.087 6 A CA -1.052 50.989 52.037 0.006 0.000 0.802 6 A CB 0.249 19.259 19.000 0.017 0.000 1.042 6 A HN 0.075 nan 8.150 nan 0.000 0.489 7 P HA -0.114 nan 4.420 nan 0.000 0.264 7 P C 1.043 178.352 177.300 0.015 0.000 1.179 7 P CA 0.037 63.160 63.100 0.038 0.000 0.763 7 P CB 0.222 31.923 31.700 0.002 0.000 0.806 8 W N 3.213 124.508 121.300 -0.009 0.000 2.325 8 W HA -0.164 4.506 4.660 0.016 0.000 0.299 8 W C 1.329 177.819 176.519 -0.049 0.000 1.215 8 W CA 1.415 58.738 57.345 -0.036 0.000 1.244 8 W CB -1.898 27.526 29.460 -0.059 0.000 1.140 8 W HN 0.408 nan 8.180 nan 0.000 0.523 9 G N 2.175 110.379 108.800 -0.992 0.000 2.418 9 G HA2 -0.224 3.749 3.960 0.022 0.000 0.217 9 G HA3 -0.224 3.749 3.960 0.022 0.000 0.217 9 G C 1.830 176.452 174.900 -0.464 0.000 1.158 9 G CA 1.501 45.935 45.100 -1.109 0.000 0.771 9 G HN 0.308 nan 8.290 nan 0.000 0.545 10 L N 0.558 121.566 121.223 -0.357 0.000 2.046 10 L HA -0.055 4.298 4.340 0.022 0.000 0.208 10 L C 3.423 180.108 176.870 -0.308 0.000 1.077 10 L CA 1.066 55.577 54.840 -0.548 0.000 0.747 10 L CB -0.563 41.044 42.059 -0.752 0.000 0.896 10 L HN 0.315 nan 8.230 nan 0.000 0.432 11 A N 0.220 122.998 122.820 -0.069 0.000 1.933 11 A HA -0.254 4.079 4.320 0.022 0.000 0.218 11 A C 2.357 180.035 177.584 0.156 0.000 1.175 11 A CA 1.826 53.928 52.037 0.109 0.000 0.628 11 A CB -0.483 18.588 19.000 0.118 0.000 0.814 11 A HN 0.268 nan 8.150 nan 0.000 0.444 12 R N 0.746 121.312 120.500 0.110 0.000 2.115 12 R HA -0.063 4.290 4.340 0.022 0.000 0.230 12 R C 1.792 178.182 176.300 0.149 0.000 1.111 12 R CA 1.752 57.942 56.100 0.151 0.000 0.976 12 R CB -0.799 29.624 30.300 0.205 0.000 0.870 12 R HN 0.732 nan 8.270 nan 0.000 0.445 13 I N -1.406 119.228 120.570 0.107 0.000 3.428 13 I HA 0.106 4.289 4.170 0.022 0.000 0.286 13 I C 0.754 177.086 176.117 0.358 0.000 1.287 13 I CA 1.035 62.449 61.300 0.189 0.000 1.396 13 I CB 0.034 38.081 38.000 0.078 0.000 1.062 13 I HN 0.121 nan 8.210 nan 0.000 0.471 14 S N -0.966 114.976 115.700 0.404 0.000 2.663 14 S HA 0.325 4.808 4.470 0.022 0.000 0.243 14 S C 0.367 175.303 174.600 0.560 0.000 1.009 14 S CA -0.415 58.081 58.200 0.493 0.000 0.988 14 S CB -0.043 63.461 63.200 0.507 0.000 0.896 14 S HN 0.396 nan 8.310 nan 0.000 0.502 15 S N -0.398 115.578 115.700 0.459 0.000 2.599 15 S HA 0.594 5.077 4.470 0.022 0.000 0.287 15 S C 0.231 174.832 174.600 0.001 0.000 1.105 15 S CA -0.282 58.087 58.200 0.280 0.000 0.899 15 S CB 1.905 65.237 63.200 0.220 0.000 1.100 15 S HN 0.158 nan 8.310 nan 0.000 0.482 16 T N 1.635 116.137 114.554 -0.087 0.000 3.069 16 T HA 0.347 4.710 4.350 0.022 0.000 0.252 16 T C 0.058 174.687 174.700 -0.119 0.000 1.053 16 T CA 0.488 62.432 62.100 -0.261 0.000 0.964 16 T CB -0.371 68.375 68.868 -0.204 0.000 1.005 16 T HN 0.723 nan 8.240 nan 0.000 0.532 17 S N 1.628 117.308 115.700 -0.034 0.000 2.595 17 S HA 0.762 5.246 4.470 0.022 0.000 0.281 17 S C -3.241 171.372 174.600 0.022 0.000 1.117 17 S CA -1.521 56.673 58.200 -0.010 0.000 0.873 17 S CB 2.266 65.469 63.200 0.005 0.000 1.108 17 S HN -0.022 nan 8.310 nan 0.000 0.477 18 P HA 0.500 nan 4.420 nan 0.000 0.276 18 P C 0.838 178.137 177.300 -0.001 0.000 1.244 18 P CA 0.522 63.623 63.100 0.002 0.000 0.801 18 P CB 0.557 32.228 31.700 -0.049 0.000 1.006 19 G N -0.373 108.417 108.800 -0.017 0.000 2.176 19 G HA2 -0.182 3.791 3.960 0.022 0.000 0.232 19 G HA3 -0.182 3.791 3.960 0.022 0.000 0.232 19 G C 0.310 175.231 174.900 0.034 0.000 0.986 19 G CA 0.323 45.412 45.100 -0.019 0.000 0.643 19 G HN 0.915 nan 8.290 nan 0.000 0.522 20 T N -1.560 113.038 114.554 0.074 0.000 2.847 20 T HA 0.687 5.051 4.350 0.022 0.000 0.279 20 T C 1.276 176.035 174.700 0.098 0.000 0.984 20 T CA 0.784 62.944 62.100 0.099 0.000 0.988 20 T CB 1.760 70.717 68.868 0.148 0.000 1.040 20 T HN 1.134 nan 8.240 nan 0.000 0.528 21 S N -1.615 114.133 115.700 0.079 0.000 2.787 21 S HA 0.247 4.730 4.470 0.022 0.000 0.255 21 S C 0.306 174.918 174.600 0.020 0.000 1.051 21 S CA -0.550 57.687 58.200 0.061 0.000 1.124 21 S CB 0.001 63.230 63.200 0.049 0.000 1.104 21 S HN 0.751 nan 8.310 nan 0.000 0.623 22 T N 3.025 117.561 114.554 -0.029 0.000 2.795 22 T HA 0.425 4.788 4.350 0.022 0.000 0.282 22 T C -1.461 173.109 174.700 -0.218 0.000 0.980 22 T CA -0.224 61.757 62.100 -0.199 0.000 1.012 22 T CB 0.802 69.419 68.868 -0.417 0.000 0.936 22 T HN 0.307 nan 8.240 nan 0.000 0.457 23 Y N 4.296 124.421 120.300 -0.293 0.000 2.404 23 Y HA 0.431 4.993 4.550 0.019 0.000 0.344 23 Y C -1.307 174.461 175.900 -0.220 0.000 0.970 23 Y CA -2.102 55.889 58.100 -0.182 0.000 1.180 23 Y CB -0.172 38.235 38.460 -0.088 0.000 1.138 23 Y HN 0.543 nan 8.280 nan 0.000 0.510 24 Y N 7.153 127.369 120.300 -0.140 0.000 2.308 24 Y HA 0.455 5.020 4.550 0.025 0.000 0.329 24 Y C -0.653 174.702 175.900 -0.909 0.000 1.111 24 Y CA -0.447 57.361 58.100 -0.487 0.000 1.179 24 Y CB 0.691 39.038 38.460 -0.189 0.000 1.201 24 Y HN 0.561 nan 8.280 nan 0.000 0.483 25 Y N -1.275 118.301 120.300 -1.207 0.000 2.624 25 Y HA 0.460 5.021 4.550 0.019 0.000 0.334 25 Y C -1.575 173.939 175.900 -0.644 0.000 1.155 25 Y CA -2.102 55.413 58.100 -0.974 0.000 1.046 25 Y CB 0.883 38.796 38.460 -0.911 0.000 1.316 25 Y HN 0.537 nan 8.280 nan 0.000 0.457 26 D N 1.253 121.741 120.400 0.145 0.000 2.389 26 D HA 0.154 4.807 4.640 0.022 0.000 0.247 26 D C 0.508 176.928 176.300 0.200 0.000 1.128 26 D CA 0.124 54.270 54.000 0.243 0.000 0.884 26 D CB 1.298 42.254 40.800 0.260 0.000 1.194 26 D HN 0.704 nan 8.370 nan 0.000 0.441 27 E N 0.967 121.198 120.200 0.051 0.000 2.267 27 E HA -0.193 4.171 4.350 0.022 0.000 0.197 27 E C 1.953 178.631 176.600 0.131 0.000 0.998 27 E CA 1.195 57.634 56.400 0.065 0.000 0.830 27 E CB -0.001 29.702 29.700 0.005 0.000 0.751 27 E HN 0.567 nan 8.360 nan 0.000 0.491 28 S N 0.459 116.217 115.700 0.097 0.000 2.387 28 S HA -0.194 4.289 4.470 0.022 0.000 0.230 28 S C 1.700 176.365 174.600 0.107 0.000 1.035 28 S CA 0.722 58.957 58.200 0.059 0.000 1.014 28 S CB -0.536 62.655 63.200 -0.015 0.000 0.836 28 S HN 0.426 nan 8.310 nan 0.000 0.466 29 A N 0.576 123.531 122.820 0.224 0.000 2.799 29 A HA 0.108 4.441 4.320 0.022 0.000 0.287 29 A C 1.597 179.286 177.584 0.175 0.000 1.484 29 A CA 1.105 53.307 52.037 0.274 0.000 0.813 29 A CB -2.347 16.772 19.000 0.199 0.000 1.009 29 A HN 2.361 nan 8.150 nan 0.000 0.545 30 G N -2.504 106.379 108.800 0.138 0.000 2.147 30 G HA2 -0.121 3.852 3.960 0.022 0.000 0.244 30 G HA3 -0.121 3.852 3.960 0.022 0.000 0.244 30 G C -0.040 174.880 174.900 0.033 0.000 1.005 30 G CA 1.147 46.297 45.100 0.084 0.000 0.713 30 G HN 1.844 nan 8.290 nan 0.000 0.515 31 Q N -0.071 119.745 119.800 0.026 0.000 2.311 31 Q HA 0.481 4.834 4.340 0.022 0.000 0.272 31 Q C 1.510 177.511 176.000 0.001 0.000 1.012 31 Q CA 1.742 57.550 55.803 0.009 0.000 0.891 31 Q CB 0.546 29.292 28.738 0.013 0.000 1.201 31 Q HN 1.670 nan 8.270 nan 0.000 0.391 32 G N 2.230 111.029 108.800 -0.002 0.000 2.194 32 G HA2 -0.246 3.727 3.960 0.022 0.000 0.236 32 G HA3 -0.246 3.727 3.960 0.022 0.000 0.236 32 G C 0.070 174.976 174.900 0.010 0.000 0.987 32 G CA 0.339 45.441 45.100 0.003 0.000 0.635 32 G HN 1.077 nan 8.290 nan 0.000 0.520 33 S N -1.110 114.594 115.700 0.007 0.000 2.722 33 S HA 0.786 5.269 4.470 0.022 0.000 0.292 33 S C -0.033 174.569 174.600 0.003 0.000 1.135 33 S CA -0.151 58.061 58.200 0.020 0.000 1.003 33 S CB 2.553 65.768 63.200 0.025 0.000 1.067 33 S HN 0.964 nan 8.310 nan 0.000 0.546 34 c N 1.237 119.858 118.600 0.035 0.000 2.547 34 c HA 0.750 5.333 4.570 0.022 0.000 0.313 34 c C -0.667 173.446 174.090 0.039 0.000 1.191 34 c CA -0.641 55.686 56.329 -0.004 0.000 1.474 34 c CB 1.128 43.741 42.510 0.172 0.000 2.081 34 c HN 0.761 nan 8.230 nan 0.000 0.476 35 V N 2.996 122.872 119.914 -0.065 0.000 2.407 35 V HA 0.331 4.464 4.120 0.022 0.000 0.291 35 V C -1.053 175.061 176.094 0.032 0.000 1.018 35 V CA -0.546 61.775 62.300 0.035 0.000 0.842 35 V CB 0.840 32.660 31.823 -0.004 0.000 0.996 35 V HN 0.790 nan 8.190 nan 0.000 0.426 36 Y N 3.267 123.645 120.300 0.131 0.000 2.359 36 Y HA 0.398 4.961 4.550 0.022 0.000 0.334 36 Y C 0.412 176.366 175.900 0.089 0.000 1.058 36 Y CA -0.270 57.928 58.100 0.164 0.000 1.244 36 Y CB 1.364 39.935 38.460 0.185 0.000 1.187 36 Y HN 0.387 nan 8.280 nan 0.000 0.510 37 V N 6.621 126.648 119.914 0.190 0.000 2.311 37 V HA 0.255 4.388 4.120 0.022 0.000 0.275 37 V C -0.034 176.141 176.094 0.136 0.000 1.022 37 V CA -0.717 61.650 62.300 0.111 0.000 0.830 37 V CB 0.326 32.162 31.823 0.022 0.000 1.012 37 V HN 0.574 nan 8.190 nan 0.000 0.452 38 I N 5.350 126.004 120.570 0.141 0.000 2.287 38 I HA 0.462 4.645 4.170 0.022 0.000 0.290 38 I C 0.244 176.434 176.117 0.122 0.000 1.069 38 I CA 0.560 61.945 61.300 0.142 0.000 1.237 38 I CB 0.403 38.482 38.000 0.131 0.000 1.418 38 I HN 0.647 nan 8.210 nan 0.000 0.481 39 D N 2.270 122.744 120.400 0.124 0.000 4.052 39 D HA 0.060 4.713 4.640 0.022 0.000 0.347 39 D C 0.725 177.092 176.300 0.112 0.000 1.574 39 D CA 0.049 54.128 54.000 0.132 0.000 0.972 39 D CB 1.123 41.993 40.800 0.116 0.000 1.472 39 D HN 0.354 nan 8.370 nan 0.000 0.623 40 T N -0.853 113.757 114.554 0.094 0.000 3.129 40 T HA 0.499 4.862 4.350 0.022 0.000 0.251 40 T C 0.984 175.690 174.700 0.010 0.000 1.117 40 T CA 1.008 63.125 62.100 0.028 0.000 1.034 40 T CB -0.068 68.795 68.868 -0.009 0.000 0.968 40 T HN 0.857 nan 8.240 nan 0.000 0.526 41 G N 0.672 109.487 108.800 0.025 0.000 2.525 41 G HA2 0.115 4.088 3.960 0.022 0.000 0.685 41 G HA3 0.115 4.088 3.960 0.022 0.000 0.685 41 G C -1.252 173.629 174.900 -0.032 0.000 1.290 41 G CA -0.723 44.378 45.100 0.003 0.000 0.915 41 G HN 0.529 nan 8.290 nan 0.000 0.548 42 I N -0.024 120.513 120.570 -0.055 0.000 2.533 42 I HA 0.354 4.538 4.170 0.022 0.000 0.290 42 I C 0.276 176.360 176.117 -0.055 0.000 1.056 42 I CA -0.645 60.598 61.300 -0.096 0.000 1.057 42 I CB 2.263 40.122 38.000 -0.235 0.000 1.240 42 I HN 0.688 nan 8.210 nan 0.000 0.423 43 E N 5.113 125.334 120.200 0.035 0.000 1.802 43 E HA 0.230 4.593 4.350 0.022 0.000 0.265 43 E C 0.899 177.609 176.600 0.183 0.000 1.168 43 E CA -0.105 56.361 56.400 0.110 0.000 1.033 43 E CB 0.723 30.516 29.700 0.154 0.000 1.095 43 E HN 0.806 nan 8.360 nan 0.000 0.436 44 A N 2.841 125.679 122.820 0.031 0.000 2.070 44 A HA -0.158 4.175 4.320 0.022 0.000 0.220 44 A C 2.091 179.768 177.584 0.155 0.000 1.159 44 A CA 1.441 53.466 52.037 -0.021 0.000 0.656 44 A CB -0.235 18.717 19.000 -0.080 0.000 0.800 44 A HN 0.616 nan 8.150 nan 0.000 0.453 45 S N -1.251 114.542 115.700 0.154 0.000 2.522 45 S HA -0.041 4.442 4.470 0.022 0.000 0.227 45 S C 0.674 175.382 174.600 0.179 0.000 0.986 45 S CA 0.094 58.375 58.200 0.134 0.000 0.929 45 S CB -0.768 62.474 63.200 0.069 0.000 0.769 45 S HN 0.686 nan 8.310 nan 0.000 0.529 46 H N 3.488 122.679 119.070 0.201 0.000 3.125 46 H HA 0.119 4.687 4.556 0.021 0.000 0.310 46 H C -1.680 173.687 175.328 0.066 0.000 0.980 46 H CA -0.915 55.206 56.048 0.121 0.000 1.422 46 H CB 0.741 30.559 29.762 0.094 0.000 1.432 46 H HN 0.061 nan 8.280 nan 0.000 0.577 47 P HA -0.190 nan 4.420 nan 0.000 0.218 47 P C 1.030 178.400 177.300 0.118 0.000 1.148 47 P CA 1.119 64.281 63.100 0.104 0.000 0.822 47 P CB 0.297 32.011 31.700 0.025 0.000 0.784 48 E N -1.746 118.553 120.200 0.166 0.000 2.333 48 E HA -0.097 4.267 4.350 0.022 0.000 0.198 48 E C 1.295 177.745 176.600 -0.251 0.000 1.007 48 E CA 0.864 57.177 56.400 -0.146 0.000 0.845 48 E CB -0.404 29.064 29.700 -0.386 0.000 0.766 48 E HN 0.370 nan 8.360 nan 0.000 0.507 49 F N 0.511 120.487 119.950 0.044 0.000 2.698 49 F HA 0.100 4.642 4.527 0.025 0.000 0.295 49 F C 0.839 176.630 175.800 -0.015 0.000 1.124 49 F CA 0.156 58.148 58.000 -0.013 0.000 1.426 49 F CB 0.066 39.057 39.000 -0.015 0.000 1.120 49 F HN -0.088 nan 8.300 nan 0.000 0.583 50 E N -0.335 119.957 120.200 0.154 0.000 2.586 50 E HA -0.261 4.102 4.350 0.022 0.000 0.259 50 E C 1.397 178.041 176.600 0.073 0.000 1.107 50 E CA 0.289 56.738 56.400 0.083 0.000 0.754 50 E CB -1.819 27.908 29.700 0.046 0.000 1.335 50 E HN 0.595 nan 8.360 nan 0.000 0.411 51 G N -0.090 108.766 108.800 0.094 0.000 2.155 51 G HA2 -0.406 3.567 3.960 0.022 0.000 0.257 51 G HA3 -0.406 3.567 3.960 0.022 0.000 0.257 51 G C 0.650 175.556 174.900 0.010 0.000 0.983 51 G CA 0.639 45.769 45.100 0.049 0.000 0.676 51 G HN 0.395 nan 8.290 nan 0.000 0.528 52 R N -0.016 120.490 120.500 0.010 0.000 2.317 52 R HA 0.524 4.877 4.340 0.022 0.000 0.208 52 R C 1.187 177.377 176.300 -0.183 0.000 0.914 52 R CA 0.702 56.761 56.100 -0.069 0.000 1.060 52 R CB 0.451 30.724 30.300 -0.044 0.000 1.015 52 R HN 0.548 nan 8.270 nan 0.000 0.498 53 A N 1.558 124.260 122.820 -0.196 0.000 2.340 53 A HA 0.492 4.825 4.320 0.022 0.000 0.331 53 A C -0.762 176.690 177.584 -0.220 0.000 1.140 53 A CA -0.613 51.210 52.037 -0.357 0.000 0.801 53 A CB 1.023 19.597 19.000 -0.710 0.000 1.234 53 A HN 0.189 nan 8.150 nan 0.000 0.469 54 Q N 1.264 120.957 119.800 -0.178 0.000 2.391 54 Q HA 0.571 4.925 4.340 0.022 0.000 0.279 54 Q C -1.504 174.504 176.000 0.014 0.000 1.028 54 Q CA -1.056 54.723 55.803 -0.040 0.000 0.836 54 Q CB 1.198 29.966 28.738 0.050 0.000 1.414 54 Q HN 0.497 nan 8.270 nan 0.000 0.397 55 M N 2.563 122.168 119.600 0.008 0.000 2.162 55 M HA 0.138 4.631 4.480 0.022 0.000 0.356 55 M C 0.665 176.992 176.300 0.046 0.000 1.303 55 M CA -0.222 55.090 55.300 0.020 0.000 1.116 55 M CB 1.138 33.734 32.600 -0.008 0.000 1.632 55 M HN 0.816 nan 8.290 nan 0.000 0.469 56 V N 0.542 120.496 119.914 0.067 0.000 3.635 56 V HA 0.417 4.550 4.120 0.022 0.000 0.266 56 V C 0.192 176.254 176.094 -0.052 0.000 1.316 56 V CA 0.287 62.628 62.300 0.067 0.000 1.060 56 V CB 0.237 32.148 31.823 0.148 0.000 0.820 56 V HN 0.800 nan 8.190 nan 0.000 0.447 57 K N 1.403 121.700 120.400 -0.172 0.000 2.569 57 K HA 0.625 4.958 4.320 0.022 0.000 0.259 57 K C -0.753 175.642 176.600 -0.342 0.000 0.932 57 K CA 0.544 56.560 56.287 -0.451 0.000 0.833 57 K CB 2.000 33.868 32.500 -1.053 0.000 1.340 57 K HN 0.502 nan 8.250 nan 0.000 0.429 58 T N -0.064 114.244 114.554 -0.410 0.000 2.916 58 T HA 0.470 4.833 4.350 0.022 0.000 0.292 58 T C -0.266 174.078 174.700 -0.594 0.000 1.055 58 T CA -0.483 61.447 62.100 -0.284 0.000 1.009 58 T CB 0.960 69.769 68.868 -0.098 0.000 1.118 58 T HN 0.465 nan 8.240 nan 0.000 0.497 59 Y N -0.436 119.711 120.300 -0.256 0.000 2.531 59 Y HA 0.424 4.987 4.550 0.021 0.000 0.249 59 Y C -0.328 175.042 175.900 -0.884 0.000 1.168 59 Y CA -0.702 57.083 58.100 -0.525 0.000 1.226 59 Y CB 0.245 38.366 38.460 -0.565 0.000 1.177 59 Y HN 0.626 nan 8.280 nan 0.000 0.527 60 Y N -3.384 116.836 120.300 -0.134 0.000 2.805 60 Y HA 0.231 4.795 4.550 0.022 0.000 0.321 60 Y C 0.657 176.384 175.900 -0.288 0.000 1.203 60 Y CA -1.762 56.174 58.100 -0.273 0.000 1.165 60 Y CB -0.031 38.359 38.460 -0.118 0.000 1.371 60 Y HN -0.162 nan 8.280 nan 0.000 0.564 61 Y N -0.817 119.580 120.300 0.161 0.000 2.293 61 Y HA -0.020 4.542 4.550 0.022 0.000 0.291 61 Y C 1.375 177.300 175.900 0.041 0.000 1.137 61 Y CA 1.202 59.342 58.100 0.066 0.000 1.202 61 Y CB -0.138 38.357 38.460 0.059 0.000 0.990 61 Y HN 0.284 nan 8.280 nan 0.000 0.537 62 S N -1.044 114.772 115.700 0.193 0.000 2.634 62 S HA 0.391 4.874 4.470 0.022 0.000 0.296 62 S C 0.761 175.402 174.600 0.069 0.000 1.104 62 S CA -0.262 58.001 58.200 0.105 0.000 0.920 62 S CB 1.231 64.489 63.200 0.097 0.000 1.111 62 S HN 0.156 nan 8.310 nan 0.000 0.493 63 S N 1.352 117.071 115.700 0.030 0.000 2.556 63 S HA 0.176 4.659 4.470 0.022 0.000 0.216 63 S C 0.520 175.127 174.600 0.013 0.000 0.970 63 S CA -0.484 57.724 58.200 0.013 0.000 0.912 63 S CB -0.361 62.830 63.200 -0.015 0.000 0.790 63 S HN 0.767 nan 8.310 nan 0.000 0.504 64 R N 1.329 121.839 120.500 0.017 0.000 2.441 64 R HA 0.330 4.683 4.340 0.022 0.000 0.284 64 R C -0.940 175.353 176.300 -0.012 0.000 1.070 64 R CA -0.358 55.744 56.100 0.002 0.000 1.047 64 R CB 0.208 30.511 30.300 0.005 0.000 1.016 64 R HN -0.015 nan 8.270 nan 0.000 0.477 65 D N 3.108 123.488 120.400 -0.032 0.000 2.359 65 D HA 0.129 4.782 4.640 0.022 0.000 0.250 65 D C 0.626 176.873 176.300 -0.089 0.000 1.264 65 D CA -0.045 53.915 54.000 -0.067 0.000 0.911 65 D CB 0.911 41.657 40.800 -0.091 0.000 1.056 65 D HN 0.777 nan 8.370 nan 0.000 0.499 66 G N 3.607 112.360 108.800 -0.078 0.000 3.042 66 G HA2 -0.154 3.819 3.960 0.022 0.000 0.212 66 G HA3 -0.154 3.819 3.960 0.022 0.000 0.212 66 G C 1.147 175.991 174.900 -0.093 0.000 1.166 66 G CA -0.246 44.812 45.100 -0.071 0.000 0.767 66 G HN 0.494 nan 8.290 nan 0.000 0.546 67 N N 0.057 118.672 118.700 -0.142 0.000 2.591 67 N HA 0.147 4.901 4.740 0.022 0.000 0.200 67 N C 1.760 177.061 175.510 -0.348 0.000 1.040 67 N CA 1.647 54.609 53.050 -0.147 0.000 0.911 67 N CB 0.530 38.952 38.487 -0.109 0.000 1.259 67 N HN 0.292 nan 8.380 nan 0.000 0.438 68 G N 0.386 108.839 108.800 -0.577 0.000 2.391 68 G HA2 -0.239 3.734 3.960 0.022 0.000 0.204 68 G HA3 -0.239 3.734 3.960 0.022 0.000 0.204 68 G C 0.953 175.293 174.900 -0.933 0.000 1.012 68 G CA 0.453 44.719 45.100 -1.390 0.000 0.651 68 G HN 0.544 nan 8.290 nan 0.000 0.494 69 H N 1.290 120.063 119.070 -0.496 0.000 2.289 69 H HA -0.134 4.436 4.556 0.022 0.000 0.296 69 H C 2.764 178.066 175.328 -0.044 0.000 1.091 69 H CA 2.847 58.825 56.048 -0.118 0.000 1.274 69 H CB -0.572 29.166 29.762 -0.039 0.000 1.364 69 H HN 0.462 nan 8.280 nan 0.000 0.490 70 G N -0.625 108.177 108.800 0.002 0.000 2.440 70 G HA2 -0.270 3.703 3.960 0.022 0.000 0.218 70 G HA3 -0.270 3.703 3.960 0.022 0.000 0.218 70 G C 1.796 176.671 174.900 -0.041 0.000 1.154 70 G CA 1.349 46.434 45.100 -0.025 0.000 0.767 70 G HN 0.423 nan 8.290 nan 0.000 0.552 71 T N -0.274 114.243 114.554 -0.062 0.000 2.746 71 T HA -0.140 4.224 4.350 0.022 0.000 0.267 71 T C 2.013 176.763 174.700 0.084 0.000 1.039 71 T CA 1.286 63.403 62.100 0.028 0.000 1.142 71 T CB -0.415 68.435 68.868 -0.030 0.000 0.866 71 T HN 0.427 nan 8.240 nan 0.000 0.444 72 H N 0.011 119.057 119.070 -0.040 0.000 2.352 72 H HA -0.094 4.474 4.556 0.020 0.000 0.299 72 H C 2.303 177.604 175.328 -0.045 0.000 1.097 72 H CA 1.608 57.676 56.048 0.033 0.000 1.311 72 H CB -0.347 29.537 29.762 0.203 0.000 1.377 72 H HN 0.357 nan 8.280 nan 0.000 0.504 73 C N 0.636 119.942 119.300 0.009 0.000 2.457 73 C HA 0.048 4.521 4.460 0.022 0.000 0.278 73 C C 3.204 178.154 174.990 -0.067 0.000 1.309 73 C CA 0.720 59.697 59.018 -0.069 0.000 1.735 73 C CB -1.072 26.594 27.740 -0.124 0.000 1.992 73 C HN 0.690 nan 8.230 nan 0.000 0.493 74 A N 1.033 123.843 122.820 -0.016 0.000 1.908 74 A HA 0.004 4.337 4.320 0.022 0.000 0.218 74 A C 2.409 180.065 177.584 0.121 0.000 1.181 74 A CA 2.153 54.202 52.037 0.019 0.000 0.627 74 A CB -1.291 17.686 19.000 -0.038 0.000 0.818 74 A HN 0.544 nan 8.150 nan 0.000 0.445 75 G N -1.287 107.584 108.800 0.119 0.000 2.442 75 G HA2 -0.174 3.799 3.960 0.022 0.000 0.219 75 G HA3 -0.174 3.799 3.960 0.022 0.000 0.219 75 G C 1.530 176.350 174.900 -0.133 0.000 1.141 75 G CA 1.649 46.728 45.100 -0.035 0.000 0.763 75 G HN 0.444 nan 8.290 nan 0.000 0.554 76 T N 0.550 114.967 114.554 -0.228 0.000 2.951 76 T HA -0.027 4.336 4.350 0.022 0.000 0.268 76 T C 2.549 177.071 174.700 -0.297 0.000 1.073 76 T CA 0.911 62.805 62.100 -0.344 0.000 1.134 76 T CB -0.037 68.550 68.868 -0.468 0.000 0.884 76 T HN 0.085 nan 8.240 nan 0.000 0.479 77 V N 0.643 120.453 119.914 -0.173 0.000 2.270 77 V HA 0.072 4.205 4.120 0.022 0.000 0.245 77 V C 2.120 178.157 176.094 -0.095 0.000 1.043 77 V CA 1.911 64.140 62.300 -0.118 0.000 1.014 77 V CB -0.515 31.268 31.823 -0.067 0.000 0.645 77 V HN 0.593 nan 8.190 nan 0.000 0.447 78 G N -0.414 108.359 108.800 -0.045 0.000 5.284 78 G HA2 0.218 4.191 3.960 0.022 0.000 0.236 78 G HA3 0.218 4.191 3.960 0.022 0.000 0.236 78 G C 0.101 175.019 174.900 0.030 0.000 0.870 78 G CA 0.501 45.588 45.100 -0.022 0.000 0.724 78 G HN 0.521 nan 8.290 nan 0.000 0.336 79 S N -0.563 115.126 115.700 -0.018 0.000 2.592 79 S HA 0.362 4.845 4.470 0.022 0.000 0.271 79 S C 1.457 175.958 174.600 -0.165 0.000 1.326 79 S CA -0.283 57.834 58.200 -0.138 0.000 1.024 79 S CB 2.301 65.321 63.200 -0.300 0.000 0.921 79 S HN 0.338 nan 8.310 nan 0.000 0.527 80 R N 0.844 121.239 120.500 -0.175 0.000 2.097 80 R HA -0.132 4.221 4.340 0.022 0.000 0.236 80 R C 1.878 178.020 176.300 -0.265 0.000 1.135 80 R CA 2.399 58.396 56.100 -0.172 0.000 0.934 80 R CB -1.092 29.126 30.300 -0.136 0.000 0.846 80 R HN 0.861 nan 8.270 nan 0.000 0.431 81 T N -0.860 113.430 114.554 -0.440 0.000 2.937 81 T HA -0.027 4.336 4.350 0.022 0.000 0.260 81 T C 0.716 174.954 174.700 -0.770 0.000 1.051 81 T CA 0.958 62.645 62.100 -0.688 0.000 1.141 81 T CB -0.038 68.202 68.868 -1.046 0.000 0.879 81 T HN 0.309 nan 8.240 nan 0.000 0.459 82 Y N 1.079 121.253 120.300 -0.210 0.000 2.507 82 Y HA 0.529 5.088 4.550 0.016 0.000 0.254 82 Y C 1.323 177.041 175.900 -0.304 0.000 1.171 82 Y CA -1.326 56.621 58.100 -0.254 0.000 1.238 82 Y CB 0.098 38.387 38.460 -0.285 0.000 1.148 82 Y HN 0.118 nan 8.280 nan 0.000 0.525 83 G N -0.631 108.037 108.800 -0.221 0.000 2.410 83 G HA2 0.431 4.404 3.960 0.022 0.000 0.330 83 G HA3 0.431 4.404 3.960 0.022 0.000 0.330 83 G C 0.477 175.214 174.900 -0.273 0.000 1.142 83 G CA -0.388 44.578 45.100 -0.222 0.000 0.902 83 G HN 0.002 nan 8.290 nan 0.000 0.491 84 V N 1.000 120.752 119.914 -0.269 0.000 2.346 84 V HA -0.032 4.101 4.120 0.022 0.000 0.244 84 V C 1.389 177.404 176.094 -0.132 0.000 1.037 84 V CA 1.335 63.490 62.300 -0.241 0.000 1.029 84 V CB 0.193 31.896 31.823 -0.199 0.000 0.663 84 V HN 0.469 nan 8.190 nan 0.000 0.454 85 V N 0.749 120.609 119.914 -0.090 0.000 2.239 85 V HA 0.346 4.480 4.120 0.022 0.000 0.267 85 V C 0.875 176.945 176.094 -0.040 0.000 1.056 85 V CA -0.422 61.872 62.300 -0.011 0.000 0.830 85 V CB 0.666 32.531 31.823 0.071 0.000 1.090 85 V HN 0.380 nan 8.190 nan 0.000 0.459 86 K N 3.357 123.705 120.400 -0.086 0.000 2.504 86 K HA 0.117 4.450 4.320 0.022 0.000 0.195 86 K C 0.973 177.556 176.600 -0.029 0.000 1.036 86 K CA 0.769 57.002 56.287 -0.090 0.000 0.984 86 K CB 0.207 32.614 32.500 -0.155 0.000 0.788 86 K HN 0.607 nan 8.250 nan 0.000 0.488 87 K N 0.101 120.500 120.400 -0.000 0.000 2.469 87 K HA 0.076 4.409 4.320 0.022 0.000 0.204 87 K C 0.105 176.697 176.600 -0.014 0.000 1.047 87 K CA -0.107 56.182 56.287 0.004 0.000 1.072 87 K CB 1.293 33.809 32.500 0.026 0.000 0.863 87 K HN -0.085 nan 8.250 nan 0.000 0.530 88 T N 0.847 115.386 114.554 -0.025 0.000 2.813 88 T HA 0.035 4.398 4.350 0.022 0.000 0.297 88 T C -0.328 174.299 174.700 -0.122 0.000 1.036 88 T CA -0.159 61.908 62.100 -0.056 0.000 1.044 88 T CB 0.860 69.700 68.868 -0.047 0.000 0.993 88 T HN 0.067 nan 8.240 nan 0.000 0.535 89 Q N 2.309 121.991 119.800 -0.197 0.000 2.241 89 Q HA 0.561 4.914 4.340 0.022 0.000 0.254 89 Q C -1.511 174.134 176.000 -0.592 0.000 0.917 89 Q CA -0.250 55.324 55.803 -0.381 0.000 0.919 89 Q CB 0.724 29.214 28.738 -0.412 0.000 1.237 89 Q HN 0.591 nan 8.270 nan 0.000 0.434 90 L N 4.383 125.208 121.223 -0.664 0.000 2.322 90 L HA 0.576 4.929 4.340 0.022 0.000 0.281 90 L C -1.085 175.314 176.870 -0.786 0.000 1.014 90 L CA -0.640 53.831 54.840 -0.615 0.000 0.815 90 L CB 1.011 42.818 42.059 -0.420 0.000 1.247 90 L HN 0.618 nan 8.230 nan 0.000 0.421 91 F N 0.734 120.500 119.950 -0.306 0.000 2.467 91 F HA 0.629 5.170 4.527 0.023 0.000 0.336 91 F C 0.743 176.464 175.800 -0.131 0.000 1.123 91 F CA -1.049 56.773 58.000 -0.297 0.000 0.964 91 F CB 1.992 40.614 39.000 -0.629 0.000 1.136 91 F HN 0.366 nan 8.300 nan 0.000 0.447 92 G N 2.000 110.862 108.800 0.103 0.000 2.335 92 G HA2 0.564 4.537 3.960 0.022 0.000 0.316 92 G HA3 0.564 4.537 3.960 0.022 0.000 0.316 92 G C -1.535 173.442 174.900 0.128 0.000 1.129 92 G CA -0.607 44.537 45.100 0.073 0.000 0.899 92 G HN 0.460 nan 8.290 nan 0.000 0.448 93 V N 2.748 122.757 119.914 0.159 0.000 2.376 93 V HA 0.325 4.458 4.120 0.022 0.000 0.287 93 V C 0.211 176.390 176.094 0.141 0.000 1.015 93 V CA -1.034 61.350 62.300 0.140 0.000 0.834 93 V CB 1.493 33.455 31.823 0.232 0.000 1.001 93 V HN 0.790 nan 8.190 nan 0.000 0.428 94 K N 3.986 124.461 120.400 0.125 0.000 2.219 94 K HA 0.312 4.646 4.320 0.022 0.000 0.280 94 K C 0.714 177.525 176.600 0.351 0.000 1.104 94 K CA -0.221 56.181 56.287 0.191 0.000 0.925 94 K CB 0.949 33.545 32.500 0.161 0.000 1.261 94 K HN 0.664 nan 8.250 nan 0.000 0.445 95 V N 2.345 122.436 119.914 0.295 0.000 3.565 95 V HA 0.248 4.382 4.120 0.022 0.000 0.260 95 V C 0.344 176.654 176.094 0.360 0.000 1.231 95 V CA -0.135 62.331 62.300 0.277 0.000 1.100 95 V CB -0.316 31.552 31.823 0.074 0.000 0.807 95 V HN 0.454 nan 8.190 nan 0.000 0.454 96 L N 2.551 123.912 121.223 0.229 0.000 2.325 96 L HA 0.558 4.911 4.340 0.022 0.000 0.278 96 L C -0.026 176.679 176.870 -0.275 0.000 1.023 96 L CA -0.790 54.076 54.840 0.044 0.000 0.811 96 L CB 1.547 43.610 42.059 0.006 0.000 1.249 96 L HN 0.323 nan 8.230 nan 0.000 0.431 97 D N -0.181 119.894 120.400 -0.542 0.000 2.414 97 D HA -0.020 4.633 4.640 0.022 0.000 0.251 97 D C 0.305 176.399 176.300 -0.344 0.000 1.252 97 D CA -0.406 53.132 54.000 -0.770 0.000 0.999 97 D CB 0.631 41.020 40.800 -0.685 0.000 1.093 97 D HN 0.365 nan 8.370 nan 0.000 0.515 98 D N -1.151 119.093 120.400 -0.260 0.000 2.378 98 D HA -0.064 4.589 4.640 0.022 0.000 0.227 98 D C 0.521 176.758 176.300 -0.106 0.000 1.012 98 D CA 0.393 54.307 54.000 -0.144 0.000 0.905 98 D CB -0.146 40.597 40.800 -0.095 0.000 0.895 98 D HN 0.300 nan 8.370 nan 0.000 0.532 99 N N -0.371 118.261 118.700 -0.115 0.000 2.299 99 N HA 0.072 4.825 4.740 0.022 0.000 0.187 99 N C 1.347 176.798 175.510 -0.098 0.000 1.099 99 N CA 0.711 53.711 53.050 -0.082 0.000 0.867 99 N CB 1.176 39.624 38.487 -0.066 0.000 0.974 99 N HN 0.210 nan 8.380 nan 0.000 0.477 100 G N 0.477 109.200 108.800 -0.128 0.000 2.159 100 G HA2 -0.246 3.727 3.960 0.022 0.000 0.227 100 G HA3 -0.246 3.727 3.960 0.022 0.000 0.227 100 G C 0.010 174.836 174.900 -0.123 0.000 0.986 100 G CA 0.397 45.406 45.100 -0.151 0.000 0.651 100 G HN 0.521 nan 8.290 nan 0.000 0.523 101 S N -0.820 114.819 115.700 -0.102 0.000 2.568 101 S HA 0.950 5.433 4.470 0.022 0.000 0.302 101 S C 0.002 174.587 174.600 -0.025 0.000 1.082 101 S CA 0.188 58.350 58.200 -0.063 0.000 1.009 101 S CB 2.849 66.015 63.200 -0.058 0.000 1.069 101 S HN 1.904 nan 8.310 nan 0.000 0.500 102 G N 0.884 109.694 108.800 0.016 0.000 2.720 102 G HA2 0.528 4.501 3.960 0.022 0.000 0.295 102 G HA3 0.528 4.501 3.960 0.022 0.000 0.295 102 G C -1.717 173.203 174.900 0.033 0.000 1.437 102 G CA -0.977 44.176 45.100 0.089 0.000 0.886 102 G HN 0.790 nan 8.290 nan 0.000 0.509 103 Q N 0.286 120.108 119.800 0.035 0.000 2.394 103 Q HA 0.251 4.604 4.340 0.022 0.000 0.248 103 Q C 0.316 176.369 176.000 0.090 0.000 0.992 103 Q CA -0.627 55.174 55.803 -0.004 0.000 0.888 103 Q CB 1.148 29.881 28.738 -0.007 0.000 1.257 103 Q HN 0.541 nan 8.270 nan 0.000 0.462 104 Y N 0.983 121.254 120.300 -0.049 0.000 2.207 104 Y HA -0.263 4.300 4.550 0.021 0.000 0.287 104 Y C 2.626 178.471 175.900 -0.092 0.000 1.156 104 Y CA 1.399 59.460 58.100 -0.066 0.000 1.182 104 Y CB -0.845 37.577 38.460 -0.064 0.000 0.979 104 Y HN 0.840 nan 8.280 nan 0.000 0.521 105 S N -1.531 114.214 115.700 0.076 0.000 2.383 105 S HA -0.230 4.253 4.470 0.022 0.000 0.229 105 S C 2.155 176.684 174.600 -0.119 0.000 1.030 105 S CA 1.812 59.996 58.200 -0.027 0.000 1.002 105 S CB -1.090 62.093 63.200 -0.028 0.000 0.829 105 S HN 0.547 nan 8.310 nan 0.000 0.467 106 T N 0.391 114.853 114.554 -0.153 0.000 3.014 106 T HA 0.202 4.565 4.350 0.022 0.000 0.263 106 T C 1.704 176.172 174.700 -0.387 0.000 1.078 106 T CA 0.726 62.609 62.100 -0.362 0.000 1.135 106 T CB -0.589 68.040 68.868 -0.398 0.000 0.895 106 T HN 0.459 nan 8.240 nan 0.000 0.480 107 I N 0.409 120.888 120.570 -0.153 0.000 2.315 107 I HA -0.008 4.175 4.170 0.022 0.000 0.248 107 I C 2.285 178.328 176.117 -0.122 0.000 1.117 107 I CA 1.086 62.329 61.300 -0.095 0.000 1.404 107 I CB -0.205 37.810 38.000 0.024 0.000 1.071 107 I HN 0.277 nan 8.210 nan 0.000 0.419 108 I N 0.496 120.989 120.570 -0.128 0.000 2.252 108 I HA -0.276 3.907 4.170 0.022 0.000 0.245 108 I C 2.753 178.804 176.117 -0.109 0.000 1.102 108 I CA 1.296 62.525 61.300 -0.118 0.000 1.385 108 I CB -0.429 37.505 38.000 -0.110 0.000 1.064 108 I HN 0.169 nan 8.210 nan 0.000 0.414 109 A N 0.824 123.541 122.820 -0.171 0.000 1.908 109 A HA -0.168 4.165 4.320 0.022 0.000 0.218 109 A C 2.432 179.990 177.584 -0.044 0.000 1.181 109 A CA 2.011 53.964 52.037 -0.140 0.000 0.627 109 A CB -1.497 17.340 19.000 -0.273 0.000 0.818 109 A HN 0.470 nan 8.150 nan 0.000 0.445 110 G N -0.854 107.834 108.800 -0.186 0.000 2.422 110 G HA2 -0.208 3.765 3.960 0.022 0.000 0.218 110 G HA3 -0.208 3.765 3.960 0.022 0.000 0.218 110 G C 1.641 176.623 174.900 0.136 0.000 1.146 110 G CA 1.154 46.292 45.100 0.065 0.000 0.769 110 G HN 0.472 nan 8.290 nan 0.000 0.547 111 M N 0.562 120.180 119.600 0.029 0.000 2.086 111 M HA -0.041 4.452 4.480 0.022 0.000 0.261 111 M C 2.081 178.378 176.300 -0.005 0.000 1.067 111 M CA 1.374 56.675 55.300 0.002 0.000 1.116 111 M CB -0.352 32.227 32.600 -0.035 0.000 1.348 111 M HN 0.068 nan 8.290 nan 0.000 0.407 112 D N 0.079 120.484 120.400 0.009 0.000 2.178 112 D HA -0.155 4.499 4.640 0.022 0.000 0.201 112 D C 1.662 177.966 176.300 0.007 0.000 0.980 112 D CA 1.142 55.140 54.000 -0.003 0.000 0.842 112 D CB -0.337 40.468 40.800 0.007 0.000 0.948 112 D HN 0.298 nan 8.370 nan 0.000 0.472 113 F N 1.451 121.383 119.950 -0.030 0.000 2.134 113 F HA -0.201 4.339 4.527 0.021 0.000 0.299 113 F C 2.136 177.870 175.800 -0.111 0.000 1.097 113 F CA 1.013 58.999 58.000 -0.023 0.000 1.264 113 F CB -0.239 38.803 39.000 0.071 0.000 1.001 113 F HN -0.227 nan 8.300 nan 0.000 0.479 114 V N 0.797 120.592 119.914 -0.198 0.000 2.343 114 V HA -0.287 3.847 4.120 0.022 0.000 0.247 114 V C 2.809 178.600 176.094 -0.505 0.000 1.051 114 V CA 1.704 63.683 62.300 -0.535 0.000 1.036 114 V CB -1.634 29.892 31.823 -0.496 0.000 0.654 114 V HN 0.500 nan 8.190 nan 0.000 0.451 115 A N -0.723 121.917 122.820 -0.299 0.000 1.948 115 A HA -0.267 4.066 4.320 0.022 0.000 0.220 115 A C 2.547 179.992 177.584 -0.231 0.000 1.177 115 A CA 2.509 54.414 52.037 -0.220 0.000 0.636 115 A CB -0.621 18.296 19.000 -0.138 0.000 0.815 115 A HN 0.501 nan 8.150 nan 0.000 0.449 116 S N -0.989 114.538 115.700 -0.289 0.000 2.387 116 S HA -0.115 4.368 4.470 0.022 0.000 0.221 116 S C 1.808 176.205 174.600 -0.339 0.000 1.041 116 S CA 1.275 59.312 58.200 -0.271 0.000 0.959 116 S CB -0.376 62.675 63.200 -0.249 0.000 0.843 116 S HN 0.611 nan 8.310 nan 0.000 0.488 117 D N 1.535 121.594 120.400 -0.568 0.000 2.149 117 D HA -0.170 4.483 4.640 0.022 0.000 0.198 117 D C 2.034 178.181 176.300 -0.255 0.000 0.990 117 D CA 1.482 55.165 54.000 -0.529 0.000 0.839 117 D CB -0.202 40.079 40.800 -0.865 0.000 0.948 117 D HN 0.652 nan 8.370 nan 0.000 0.460 118 K N -0.113 120.161 120.400 -0.211 0.000 2.360 118 K HA -0.138 4.195 4.320 0.022 0.000 0.201 118 K C 1.346 177.916 176.600 -0.052 0.000 1.046 118 K CA 1.344 57.610 56.287 -0.036 0.000 0.945 118 K CB -0.409 32.074 32.500 -0.029 0.000 0.750 118 K HN 0.201 nan 8.250 nan 0.000 0.464 119 N N 1.197 119.838 118.700 -0.099 0.000 2.396 119 N HA -0.107 4.647 4.740 0.022 0.000 0.180 119 N C 0.180 175.650 175.510 -0.065 0.000 1.028 119 N CA 1.218 54.223 53.050 -0.075 0.000 0.893 119 N CB -0.071 38.365 38.487 -0.085 0.000 0.967 119 N HN 0.549 nan 8.380 nan 0.000 0.440 120 N N -0.051 118.598 118.700 -0.085 0.000 2.273 120 N HA 0.152 4.905 4.740 0.022 0.000 0.231 120 N C -0.621 174.848 175.510 -0.068 0.000 1.134 120 N CA -0.205 52.802 53.050 -0.071 0.000 0.856 120 N CB 0.571 39.012 38.487 -0.076 0.000 1.068 120 N HN -0.081 nan 8.380 nan 0.000 0.510 121 R N 0.229 120.696 120.500 -0.056 0.000 2.832 121 R HA 0.318 4.671 4.340 0.022 0.000 0.271 121 R C -0.966 175.348 176.300 0.023 0.000 0.996 121 R CA -0.788 55.293 56.100 -0.033 0.000 0.977 121 R CB 0.814 31.069 30.300 -0.074 0.000 1.168 121 R HN 0.059 nan 8.270 nan 0.000 0.482 122 N N 0.431 119.163 118.700 0.053 0.000 2.558 122 N HA 0.164 4.917 4.740 0.022 0.000 0.233 122 N C -1.265 174.290 175.510 0.076 0.000 1.038 122 N CA -0.149 52.932 53.050 0.053 0.000 0.934 122 N CB 0.314 38.825 38.487 0.041 0.000 1.175 122 N HN 0.432 nan 8.380 nan 0.000 0.512 123 c N 5.645 124.288 118.600 0.071 0.000 3.335 123 c HA 0.313 4.896 4.570 0.022 0.000 0.217 123 c C -1.121 172.998 174.090 0.048 0.000 1.330 123 c CA -0.997 55.379 56.329 0.078 0.000 1.470 123 c CB 0.489 43.073 42.510 0.123 0.000 1.806 123 c HN 0.637 nan 8.230 nan 0.000 0.468 124 P HA -0.137 nan 4.420 nan 0.000 0.218 124 P C 1.489 178.795 177.300 0.011 0.000 1.148 124 P CA 1.433 64.543 63.100 0.017 0.000 0.822 124 P CB 0.197 31.903 31.700 0.010 0.000 0.784 125 K N -1.114 119.294 120.400 0.012 0.000 2.393 125 K HA 0.344 4.677 4.320 0.022 0.000 0.193 125 K C 1.196 177.803 176.600 0.011 0.000 1.026 125 K CA 0.526 56.815 56.287 0.002 0.000 1.064 125 K CB 0.004 32.500 32.500 -0.005 0.000 0.833 125 K HN 0.247 nan 8.250 nan 0.000 0.521 126 G N -0.193 108.624 108.800 0.029 0.000 2.371 126 G HA2 -0.066 3.907 3.960 0.022 0.000 0.663 126 G HA3 -0.066 3.907 3.960 0.022 0.000 0.663 126 G C -1.576 173.368 174.900 0.073 0.000 1.311 126 G CA -0.876 44.248 45.100 0.041 0.000 0.985 126 G HN -0.111 nan 8.290 nan 0.000 0.566 127 V N -0.286 119.681 119.914 0.088 0.000 2.638 127 V HA 0.733 4.866 4.120 0.022 0.000 0.306 127 V C 0.102 176.276 176.094 0.132 0.000 1.052 127 V CA -0.724 61.664 62.300 0.147 0.000 0.885 127 V CB 1.630 33.558 31.823 0.175 0.000 0.999 127 V HN 1.041 nan 8.190 nan 0.000 0.424 128 V N 2.727 122.741 119.914 0.167 0.000 2.864 128 V HA 0.943 5.076 4.120 0.022 0.000 0.314 128 V C 0.070 176.276 176.094 0.187 0.000 1.073 128 V CA -0.593 61.788 62.300 0.135 0.000 0.956 128 V CB 2.084 33.969 31.823 0.103 0.000 1.023 128 V HN 1.042 nan 8.190 nan 0.000 0.435 129 A N 1.920 124.819 122.820 0.132 0.000 2.356 129 A HA 0.795 5.128 4.320 0.022 0.000 0.310 129 A C -0.492 177.151 177.584 0.099 0.000 1.075 129 A CA -0.485 51.636 52.037 0.140 0.000 0.746 129 A CB 1.815 20.863 19.000 0.079 0.000 1.221 129 A HN 0.711 nan 8.150 nan 0.000 0.443 130 S N 1.620 117.383 115.700 0.104 0.000 2.530 130 S HA 0.616 5.099 4.470 0.022 0.000 0.322 130 S C -1.200 173.443 174.600 0.073 0.000 1.085 130 S CA -0.369 57.875 58.200 0.072 0.000 1.096 130 S CB -0.054 63.178 63.200 0.052 0.000 0.988 130 S HN 0.533 nan 8.310 nan 0.000 0.466 131 L N 4.729 125.990 121.223 0.064 0.000 2.387 131 L HA 0.401 4.754 4.340 0.022 0.000 0.259 131 L C 0.289 177.205 176.870 0.077 0.000 1.050 131 L CA 0.047 54.929 54.840 0.071 0.000 0.922 131 L CB 1.425 43.518 42.059 0.057 0.000 1.280 131 L HN 0.523 nan 8.230 nan 0.000 0.449 132 S N 5.161 120.916 115.700 0.092 0.000 3.983 132 S HA 0.517 5.001 4.470 0.022 0.000 0.194 132 S C -0.087 174.627 174.600 0.191 0.000 1.464 132 S CA -0.306 57.965 58.200 0.118 0.000 1.021 132 S CB -0.607 62.632 63.200 0.066 0.000 1.424 132 S HN 0.481 nan 8.310 nan 0.000 0.473 133 L N -2.138 119.163 121.223 0.130 0.000 2.765 133 L HA 1.035 5.388 4.340 0.022 0.000 0.263 133 L C -0.497 176.435 176.870 0.104 0.000 1.068 133 L CA -0.912 53.999 54.840 0.118 0.000 0.903 133 L CB 1.306 43.436 42.059 0.117 0.000 1.512 133 L HN 0.382 nan 8.230 nan 0.000 0.404 134 G N -1.426 107.448 108.800 0.124 0.000 2.328 134 G HA2 0.565 4.539 3.960 0.022 0.000 0.299 134 G HA3 0.565 4.539 3.960 0.022 0.000 0.299 134 G C -1.151 173.883 174.900 0.223 0.000 1.435 134 G CA 0.085 45.286 45.100 0.169 0.000 0.865 134 G HN 1.306 nan 8.290 nan 0.000 0.601 135 G N -1.379 107.613 108.800 0.320 0.000 2.947 135 G HA2 0.864 4.837 3.960 0.022 0.000 0.293 135 G HA3 0.864 4.837 3.960 0.022 0.000 0.293 135 G C 0.391 175.477 174.900 0.311 0.000 1.243 135 G CA 0.450 45.731 45.100 0.301 0.000 0.802 135 G HN 1.628 nan 8.290 nan 0.000 0.560 136 G N -1.491 107.416 108.800 0.178 0.000 2.636 136 G HA2 0.400 4.373 3.960 0.022 0.000 0.246 136 G HA3 0.400 4.373 3.960 0.022 0.000 0.246 136 G C -0.345 174.618 174.900 0.104 0.000 1.216 136 G CA -0.195 44.919 45.100 0.023 0.000 0.854 136 G HN 0.689 nan 8.290 nan 0.000 0.572 137 Y N 0.630 120.874 120.300 -0.094 0.000 2.811 137 Y HA 0.311 4.874 4.550 0.022 0.000 0.334 137 Y C 0.591 176.498 175.900 0.012 0.000 1.247 137 Y CA 0.895 58.962 58.100 -0.056 0.000 1.526 137 Y CB 0.614 39.017 38.460 -0.095 0.000 1.284 137 Y HN 0.495 nan 8.280 nan 0.000 0.586 138 S N 3.580 118.768 115.700 -0.852 0.000 2.649 138 S HA 0.276 4.759 4.470 0.022 0.000 0.274 138 S C 0.354 174.466 174.600 -0.814 0.000 1.176 138 S CA -0.216 57.606 58.200 -0.630 0.000 0.988 138 S CB 0.620 63.585 63.200 -0.391 0.000 1.071 138 S HN 0.893 nan 8.310 nan 0.000 0.478 139 S N 3.605 118.963 115.700 -0.570 0.000 2.423 139 S HA -0.053 4.430 4.470 0.022 0.000 0.231 139 S C 1.705 176.168 174.600 -0.228 0.000 1.014 139 S CA 1.337 59.345 58.200 -0.320 0.000 0.965 139 S CB -0.463 62.712 63.200 -0.041 0.000 0.785 139 S HN 0.585 nan 8.310 nan 0.000 0.495 140 S N 1.362 116.930 115.700 -0.219 0.000 2.368 140 S HA 0.023 4.506 4.470 0.022 0.000 0.224 140 S C 1.905 176.365 174.600 -0.234 0.000 1.029 140 S CA 1.130 59.223 58.200 -0.178 0.000 0.988 140 S CB -0.456 62.663 63.200 -0.136 0.000 0.838 140 S HN 0.437 nan 8.310 nan 0.000 0.462 141 V N 2.633 122.325 119.914 -0.370 0.000 2.427 141 V HA -0.111 4.022 4.120 0.022 0.000 0.248 141 V C 2.003 177.928 176.094 -0.280 0.000 1.051 141 V CA 1.417 63.471 62.300 -0.408 0.000 1.048 141 V CB -0.785 30.606 31.823 -0.719 0.000 0.666 141 V HN 0.376 nan 8.190 nan 0.000 0.456 142 N N -0.045 118.488 118.700 -0.279 0.000 2.142 142 N HA -0.136 4.617 4.740 0.022 0.000 0.186 142 N C 2.127 177.568 175.510 -0.114 0.000 1.023 142 N CA 1.681 54.627 53.050 -0.174 0.000 0.852 142 N CB -0.462 37.931 38.487 -0.156 0.000 0.998 142 N HN 0.401 nan 8.380 nan 0.000 0.424 143 S N -0.022 115.607 115.700 -0.119 0.000 2.383 143 S HA -0.000 4.483 4.470 0.022 0.000 0.227 143 S C 1.922 176.476 174.600 -0.077 0.000 1.026 143 S CA 1.190 59.342 58.200 -0.080 0.000 0.981 143 S CB -0.277 62.879 63.200 -0.073 0.000 0.818 143 S HN 0.376 nan 8.310 nan 0.000 0.472 144 A N 1.285 124.046 122.820 -0.098 0.000 1.902 144 A HA 0.230 4.563 4.320 0.022 0.000 0.217 144 A C 2.461 180.002 177.584 -0.071 0.000 1.181 144 A CA 1.777 53.763 52.037 -0.085 0.000 0.623 144 A CB -1.345 17.595 19.000 -0.100 0.000 0.818 144 A HN 0.747 nan 8.150 nan 0.000 0.443 145 A N -0.010 122.764 122.820 -0.077 0.000 1.877 145 A HA 0.143 4.476 4.320 0.022 0.000 0.216 145 A C 2.524 180.084 177.584 -0.040 0.000 1.186 145 A CA 2.153 54.157 52.037 -0.054 0.000 0.620 145 A CB -1.090 17.878 19.000 -0.053 0.000 0.822 145 A HN 1.080 nan 8.150 nan 0.000 0.443 146 A N -0.264 122.532 122.820 -0.040 0.000 1.908 146 A HA -0.194 4.139 4.320 0.022 0.000 0.218 146 A C 2.254 179.821 177.584 -0.029 0.000 1.181 146 A CA 1.607 53.627 52.037 -0.027 0.000 0.627 146 A CB -0.500 18.486 19.000 -0.024 0.000 0.818 146 A HN 0.560 nan 8.150 nan 0.000 0.445 147 R N -1.299 119.178 120.500 -0.037 0.000 2.083 147 R HA -0.134 4.219 4.340 0.022 0.000 0.237 147 R C 2.140 178.414 176.300 -0.042 0.000 1.137 147 R CA 1.501 57.577 56.100 -0.039 0.000 0.951 147 R CB -0.665 29.609 30.300 -0.044 0.000 0.851 147 R HN 0.484 nan 8.270 nan 0.000 0.434 148 L N 1.401 122.596 121.223 -0.047 0.000 2.042 148 L HA -0.232 4.121 4.340 0.022 0.000 0.210 148 L C 2.436 179.282 176.870 -0.040 0.000 1.076 148 L CA 1.864 56.672 54.840 -0.054 0.000 0.749 148 L CB -0.531 41.495 42.059 -0.055 0.000 0.893 148 L HN 0.094 nan 8.230 nan 0.000 0.432 149 Q N -0.598 119.186 119.800 -0.026 0.000 2.084 149 Q HA -0.188 4.165 4.340 0.022 0.000 0.202 149 Q C 2.406 178.399 176.000 -0.013 0.000 0.978 149 Q CA 2.242 58.038 55.803 -0.012 0.000 0.844 149 Q CB -0.438 28.298 28.738 -0.004 0.000 0.898 149 Q HN 0.689 nan 8.270 nan 0.000 0.426 150 S N -0.821 114.868 115.700 -0.017 0.000 2.447 150 S HA -0.115 4.368 4.470 0.022 0.000 0.233 150 S C 1.908 176.495 174.600 -0.022 0.000 1.006 150 S CA 1.092 59.283 58.200 -0.016 0.000 0.957 150 S CB -0.626 62.564 63.200 -0.016 0.000 0.773 150 S HN 0.503 nan 8.310 nan 0.000 0.507 151 S N 0.597 116.278 115.700 -0.032 0.000 2.515 151 S HA 0.324 4.807 4.470 0.022 0.000 0.231 151 S C 1.497 176.077 174.600 -0.033 0.000 0.987 151 S CA 0.715 58.891 58.200 -0.040 0.000 0.936 151 S CB -0.799 62.365 63.200 -0.060 0.000 0.766 151 S HN 1.690 nan 8.310 nan 0.000 0.528 152 G N -0.324 108.463 108.800 -0.022 0.000 2.151 152 G HA2 -0.103 3.870 3.960 0.022 0.000 0.156 152 G HA3 -0.103 3.870 3.960 0.022 0.000 0.156 152 G C -0.325 174.573 174.900 -0.004 0.000 1.017 152 G CA -0.239 44.854 45.100 -0.011 0.000 0.686 152 G HN 0.665 nan 8.290 nan 0.000 0.503 153 V N 2.001 121.911 119.914 -0.007 0.000 2.495 153 V HA 0.648 4.781 4.120 0.022 0.000 0.298 153 V C 0.756 176.863 176.094 0.021 0.000 1.031 153 V CA -0.986 61.319 62.300 0.009 0.000 0.871 153 V CB 1.833 33.644 31.823 -0.020 0.000 0.988 153 V HN 0.436 nan 8.190 nan 0.000 0.432 154 M N 5.756 125.380 119.600 0.040 0.000 2.292 154 M HA 0.269 4.762 4.480 0.022 0.000 0.342 154 M C -0.953 175.375 176.300 0.047 0.000 1.538 154 M CA 0.272 55.599 55.300 0.045 0.000 1.163 154 M CB 0.629 33.263 32.600 0.056 0.000 1.823 154 M HN 0.446 nan 8.290 nan 0.000 0.462 155 V N 5.828 125.763 119.914 0.035 0.000 2.383 155 V HA 0.593 4.726 4.120 0.022 0.000 0.275 155 V C 0.273 176.389 176.094 0.037 0.000 1.036 155 V CA -0.756 61.563 62.300 0.032 0.000 0.889 155 V CB 0.826 32.658 31.823 0.015 0.000 0.985 155 V HN 0.903 nan 8.190 nan 0.000 0.459 156 A N 5.459 128.305 122.820 0.044 0.000 2.318 156 A HA 0.889 5.222 4.320 0.022 0.000 0.317 156 A C -0.502 177.105 177.584 0.039 0.000 1.159 156 A CA -0.533 51.529 52.037 0.042 0.000 0.799 156 A CB 1.596 20.626 19.000 0.050 0.000 1.194 156 A HN 1.282 nan 8.150 nan 0.000 0.479 157 V N -0.316 119.616 119.914 0.030 0.000 2.914 157 V HA 0.945 5.078 4.120 0.022 0.000 0.314 157 V C 0.269 176.380 176.094 0.028 0.000 1.084 157 V CA -0.560 61.760 62.300 0.032 0.000 0.963 157 V CB 1.269 33.108 31.823 0.026 0.000 1.025 157 V HN 1.686 nan 8.190 nan 0.000 0.432 158 A N 2.155 124.999 122.820 0.039 0.000 2.388 158 A HA 0.755 5.088 4.320 0.022 0.000 0.257 158 A C 1.382 178.974 177.584 0.013 0.000 1.095 158 A CA 0.120 52.177 52.037 0.033 0.000 0.791 158 A CB 0.864 19.896 19.000 0.055 0.000 1.029 158 A HN 2.110 nan 8.150 nan 0.000 0.489 159 A N 1.668 124.477 122.820 -0.018 0.000 2.066 159 A HA 0.467 4.801 4.320 0.022 0.000 0.218 159 A C 1.417 178.953 177.584 -0.081 0.000 1.157 159 A CA 1.475 53.484 52.037 -0.047 0.000 0.670 159 A CB -0.862 18.078 19.000 -0.099 0.000 0.804 159 A HN 2.823 nan 8.150 nan 0.000 0.453 160 G N -1.568 107.184 108.800 -0.080 0.000 2.587 160 G HA2 -0.052 3.921 3.960 0.022 0.000 0.686 160 G HA3 -0.052 3.921 3.960 0.022 0.000 0.686 160 G C -0.589 174.226 174.900 -0.142 0.000 1.236 160 G CA -0.203 44.782 45.100 -0.192 0.000 0.820 160 G HN 0.174 nan 8.290 nan 0.000 0.645 161 N N 0.701 119.317 118.700 -0.140 0.000 2.480 161 N HA 0.139 4.892 4.740 0.022 0.000 0.281 161 N C 0.676 176.187 175.510 0.001 0.000 1.381 161 N CA -0.249 52.803 53.050 0.003 0.000 0.903 161 N CB 0.070 38.516 38.487 -0.069 0.000 1.274 161 N HN 0.562 nan 8.380 nan 0.000 0.505 162 N N 0.642 119.283 118.700 -0.098 0.000 2.187 162 N HA -0.016 4.737 4.740 0.022 0.000 0.212 162 N C -0.131 175.403 175.510 0.039 0.000 1.152 162 N CA -0.138 52.887 53.050 -0.041 0.000 0.872 162 N CB 0.371 38.800 38.487 -0.097 0.000 1.025 162 N HN 0.063 nan 8.380 nan 0.000 0.514 163 N N 1.249 119.998 118.700 0.082 0.000 2.705 163 N HA -0.217 4.536 4.740 0.022 0.000 0.255 163 N C -1.084 174.529 175.510 0.172 0.000 1.008 163 N CA 0.698 53.855 53.050 0.179 0.000 0.742 163 N CB -1.007 37.591 38.487 0.186 0.000 0.906 163 N HN 0.500 nan 8.380 nan 0.000 0.541 164 A N -0.330 122.422 122.820 -0.114 0.000 2.564 164 A HA 0.504 4.837 4.320 0.022 0.000 0.288 164 A C -0.922 176.240 177.584 -0.703 0.000 1.164 164 A CA -0.533 51.365 52.037 -0.233 0.000 0.712 164 A CB 1.013 20.032 19.000 0.031 0.000 1.303 164 A HN 0.268 nan 8.150 nan 0.000 0.418 165 D N 0.902 121.036 120.400 -0.444 0.000 2.401 165 D HA 0.328 4.982 4.640 0.022 0.000 0.254 165 D C 1.204 177.484 176.300 -0.033 0.000 1.192 165 D CA 0.736 54.538 54.000 -0.331 0.000 0.885 165 D CB 1.444 42.208 40.800 -0.060 0.000 1.147 165 D HN 0.566 nan 8.370 nan 0.000 0.478 166 A N 4.913 127.704 122.820 -0.048 0.000 2.209 166 A HA -0.152 4.181 4.320 0.022 0.000 0.212 166 A C 2.024 179.735 177.584 0.212 0.000 1.158 166 A CA 0.711 52.832 52.037 0.141 0.000 0.742 166 A CB -0.314 18.698 19.000 0.019 0.000 0.790 166 A HN 0.766 nan 8.150 nan 0.000 0.472 167 R N -0.170 120.396 120.500 0.110 0.000 2.200 167 R HA -0.095 4.258 4.340 0.022 0.000 0.234 167 R C 0.719 177.041 176.300 0.037 0.000 1.127 167 R CA 1.902 58.041 56.100 0.064 0.000 0.989 167 R CB -0.670 29.635 30.300 0.008 0.000 0.869 167 R HN 0.537 nan 8.270 nan 0.000 0.459 168 N N -0.925 117.776 118.700 0.003 0.000 2.314 168 N HA 0.088 4.841 4.740 0.022 0.000 0.200 168 N C -1.147 174.035 175.510 -0.546 0.000 1.135 168 N CA -0.150 52.755 53.050 -0.242 0.000 0.835 168 N CB 0.344 38.633 38.487 -0.330 0.000 0.989 168 N HN 0.129 nan 8.380 nan 0.000 0.478 169 Y N -0.625 119.759 120.300 0.141 0.000 2.499 169 Y HA 0.464 5.028 4.550 0.023 0.000 0.347 169 Y C -0.102 175.858 175.900 0.099 0.000 0.987 169 Y CA -0.987 57.182 58.100 0.115 0.000 1.044 169 Y CB 1.866 40.362 38.460 0.059 0.000 1.245 169 Y HN -0.258 nan 8.280 nan 0.000 0.461 170 S N 3.351 119.135 115.700 0.140 0.000 2.503 170 S HA 0.685 5.168 4.470 0.022 0.000 0.301 170 S C -2.200 172.396 174.600 -0.006 0.000 1.087 170 S CA -1.025 57.161 58.200 -0.024 0.000 1.042 170 S CB 2.080 65.118 63.200 -0.269 0.000 1.043 170 S HN 0.652 nan 8.310 nan 0.000 0.489 171 P HA -0.201 nan 4.420 nan 0.000 0.524 171 P C 0.671 177.984 177.300 0.023 0.000 0.780 171 P CA 2.211 65.311 63.100 -0.001 0.000 2.450 171 P CB -1.255 30.419 31.700 -0.044 0.000 1.126 172 A N -0.459 122.403 122.820 0.070 0.000 1.897 172 A HA -0.037 4.296 4.320 0.022 0.000 0.215 172 A C 1.987 179.614 177.584 0.072 0.000 1.181 172 A CA 2.953 55.034 52.037 0.073 0.000 0.620 172 A CB -1.405 17.659 19.000 0.107 0.000 0.821 172 A HN 0.464 nan 8.150 nan 0.000 0.443 173 S N -0.272 115.492 115.700 0.105 0.000 2.607 173 S HA 0.037 4.520 4.470 0.022 0.000 0.224 173 S C 0.590 175.247 174.600 0.095 0.000 0.969 173 S CA 0.544 58.817 58.200 0.122 0.000 0.927 173 S CB -0.239 63.088 63.200 0.211 0.000 0.772 173 S HN 0.452 nan 8.310 nan 0.000 0.533 174 E N 3.818 124.050 120.200 0.055 0.000 2.220 174 E HA 0.195 4.558 4.350 0.022 0.000 0.272 174 E C -1.404 175.214 176.600 0.031 0.000 1.099 174 E CA -2.469 53.951 56.400 0.033 0.000 0.907 174 E CB 0.867 30.565 29.700 -0.002 0.000 1.022 174 E HN 0.155 nan 8.360 nan 0.000 0.428 175 P HA -0.163 nan 4.420 nan 0.000 0.218 175 P C 0.885 178.199 177.300 0.023 0.000 1.149 175 P CA 1.142 64.260 63.100 0.029 0.000 0.817 175 P CB 0.118 31.836 31.700 0.030 0.000 0.785 176 S N -0.898 114.813 115.700 0.018 0.000 2.515 176 S HA 0.035 4.519 4.470 0.022 0.000 0.231 176 S C 1.142 175.752 174.600 0.016 0.000 0.987 176 S CA 0.300 58.510 58.200 0.016 0.000 0.936 176 S CB -1.433 61.773 63.200 0.010 0.000 0.766 176 S HN 0.121 nan 8.310 nan 0.000 0.528 177 V N -1.829 118.094 119.914 0.015 0.000 3.302 177 V HA 0.588 4.721 4.120 0.022 0.000 0.316 177 V C 0.296 176.403 176.094 0.022 0.000 1.111 177 V CA -1.429 60.881 62.300 0.017 0.000 1.029 177 V CB 0.833 32.662 31.823 0.010 0.000 1.170 177 V HN 0.273 nan 8.190 nan 0.000 0.452 178 c N 1.798 120.413 118.600 0.025 0.000 2.225 178 c HA 0.639 5.223 4.570 0.022 0.000 0.328 178 c C 0.634 174.732 174.090 0.014 0.000 1.187 178 c CA 0.042 56.386 56.329 0.026 0.000 1.665 178 c CB -1.069 41.465 42.510 0.040 0.000 2.253 178 c HN 0.990 nan 8.230 nan 0.000 0.497 179 T N 5.268 119.821 114.554 -0.001 0.000 2.744 179 T HA 0.405 4.768 4.350 0.022 0.000 0.291 179 T C -0.175 174.483 174.700 -0.069 0.000 0.957 179 T CA -0.194 61.894 62.100 -0.021 0.000 1.002 179 T CB 0.867 69.725 68.868 -0.017 0.000 0.919 179 T HN 0.471 nan 8.240 nan 0.000 0.468 180 V N 3.372 123.242 119.914 -0.074 0.000 2.417 180 V HA 0.694 4.827 4.120 0.022 0.000 0.291 180 V C 0.859 176.833 176.094 -0.201 0.000 1.024 180 V CA -0.750 61.478 62.300 -0.120 0.000 0.861 180 V CB 1.615 33.422 31.823 -0.026 0.000 0.985 180 V HN 0.994 nan 8.190 nan 0.000 0.436 181 G N 2.805 111.312 108.800 -0.487 0.000 2.535 181 G HA2 0.732 4.705 3.960 0.022 0.000 0.303 181 G HA3 0.732 4.705 3.960 0.022 0.000 0.303 181 G C -0.518 174.316 174.900 -0.110 0.000 1.237 181 G CA -0.211 44.563 45.100 -0.543 0.000 0.986 181 G HN 1.076 nan 8.290 nan 0.000 0.494 182 A N -0.348 122.608 122.820 0.227 0.000 2.350 182 A HA 0.817 5.150 4.320 0.022 0.000 0.324 182 A C 0.190 178.010 177.584 0.394 0.000 1.118 182 A CA -0.053 52.188 52.037 0.339 0.000 0.783 182 A CB 1.469 20.709 19.000 0.401 0.000 1.236 182 A HN 1.686 nan 8.150 nan 0.000 0.457 183 S N 0.774 116.658 115.700 0.306 0.000 2.671 183 S HA 0.806 5.289 4.470 0.022 0.000 0.299 183 S C -0.822 173.935 174.600 0.261 0.000 1.116 183 S CA -0.359 57.956 58.200 0.191 0.000 0.912 183 S CB 1.673 64.956 63.200 0.138 0.000 1.130 183 S HN 0.880 nan 8.310 nan 0.000 0.501 184 D N -0.244 120.226 120.400 0.116 0.000 2.592 184 D HA 0.419 5.072 4.640 0.022 0.000 0.259 184 D C 1.022 177.027 176.300 -0.492 0.000 1.144 184 D CA -1.017 52.979 54.000 -0.008 0.000 1.080 184 D CB 0.535 41.309 40.800 -0.044 0.000 1.225 184 D HN 0.498 nan 8.370 nan 0.000 0.619 185 R N -1.460 118.359 120.500 -1.134 0.000 2.117 185 R HA -0.150 4.203 4.340 0.022 0.000 0.243 185 R C 0.911 176.580 176.300 -1.052 0.000 1.143 185 R CA 1.435 56.498 56.100 -1.729 0.000 0.968 185 R CB -0.330 28.985 30.300 -1.643 0.000 0.863 185 R HN 0.490 nan 8.270 nan 0.000 0.444 186 Y N 0.263 120.346 120.300 -0.362 0.000 2.470 186 Y HA 0.091 4.650 4.550 0.015 0.000 0.284 186 Y C -0.040 175.771 175.900 -0.149 0.000 1.188 186 Y CA -0.186 57.788 58.100 -0.211 0.000 1.269 186 Y CB 0.246 38.603 38.460 -0.172 0.000 1.094 186 Y HN 0.057 nan 8.280 nan 0.000 0.518 187 D N 0.013 120.358 120.400 -0.092 0.000 2.981 187 D HA -0.201 4.452 4.640 0.022 0.000 0.223 187 D C -0.169 176.092 176.300 -0.065 0.000 1.151 187 D CA 0.496 54.464 54.000 -0.053 0.000 0.827 187 D CB -0.984 39.791 40.800 -0.042 0.000 1.101 187 D HN 0.395 nan 8.370 nan 0.000 0.426 188 R N 0.336 120.804 120.500 -0.054 0.000 2.486 188 R HA 0.438 4.791 4.340 0.022 0.000 0.286 188 R C 0.828 177.057 176.300 -0.118 0.000 0.999 188 R CA -0.821 55.229 56.100 -0.084 0.000 0.993 188 R CB 1.433 31.700 30.300 -0.054 0.000 1.084 188 R HN 0.038 nan 8.270 nan 0.000 0.487 189 R N 1.381 121.777 120.500 -0.173 0.000 2.538 189 R HA -0.013 4.340 4.340 0.022 0.000 0.282 189 R C -0.572 175.650 176.300 -0.130 0.000 1.009 189 R CA 0.283 56.292 56.100 -0.152 0.000 1.063 189 R CB 0.479 30.701 30.300 -0.130 0.000 0.945 189 R HN 0.569 nan 8.270 nan 0.000 0.414 190 S N 2.313 117.910 115.700 -0.172 0.000 2.558 190 S HA -0.075 4.408 4.470 0.022 0.000 0.288 190 S C 1.453 175.723 174.600 -0.550 0.000 1.318 190 S CA 0.087 57.981 58.200 -0.509 0.000 1.056 190 S CB 1.227 63.811 63.200 -1.026 0.000 0.853 190 S HN 0.822 nan 8.310 nan 0.000 0.505 191 S N 2.225 117.637 115.700 -0.481 0.000 2.419 191 S HA -0.177 4.306 4.470 0.022 0.000 0.235 191 S C 1.315 175.853 174.600 -0.105 0.000 1.019 191 S CA 1.322 59.403 58.200 -0.199 0.000 0.982 191 S CB -0.667 62.496 63.200 -0.061 0.000 0.789 191 S HN 0.828 nan 8.310 nan 0.000 0.490 192 F N 1.320 121.324 119.950 0.089 0.000 2.698 192 F HA 0.498 5.036 4.527 0.019 0.000 0.295 192 F C 1.000 176.846 175.800 0.077 0.000 1.124 192 F CA -0.776 57.268 58.000 0.073 0.000 1.426 192 F CB -0.996 38.037 39.000 0.054 0.000 1.120 192 F HN 0.087 nan 8.300 nan 0.000 0.583 193 S N 1.725 117.495 115.700 0.118 0.000 2.537 193 S HA 0.056 4.539 4.470 0.022 0.000 0.286 193 S C 0.266 174.983 174.600 0.195 0.000 1.299 193 S CA -0.393 57.949 58.200 0.237 0.000 1.067 193 S CB -0.415 62.900 63.200 0.193 0.000 0.864 193 S HN 0.479 nan 8.310 nan 0.000 0.494 194 N N 2.105 120.842 118.700 0.063 0.000 2.371 194 N HA 0.333 5.086 4.740 0.022 0.000 0.243 194 N C -0.570 174.937 175.510 -0.004 0.000 1.287 194 N CA 0.217 53.199 53.050 -0.114 0.000 0.911 194 N CB 0.331 38.667 38.487 -0.252 0.000 1.142 194 N HN 0.720 nan 8.380 nan 0.000 0.451 195 Y N -2.113 118.227 120.300 0.066 0.000 3.071 195 Y HA 0.828 5.390 4.550 0.021 0.000 0.301 195 Y C 0.194 176.140 175.900 0.076 0.000 1.657 195 Y CA -0.759 57.398 58.100 0.096 0.000 1.078 195 Y CB 0.445 38.993 38.460 0.148 0.000 1.465 195 Y HN 0.710 nan 8.280 nan 0.000 0.496 196 G N -0.280 108.718 108.800 0.329 0.000 2.408 196 G HA2 0.146 4.119 3.960 0.022 0.000 0.682 196 G HA3 0.146 4.119 3.960 0.022 0.000 0.682 196 G C 0.205 175.181 174.900 0.126 0.000 1.303 196 G CA -0.151 45.071 45.100 0.203 0.000 0.966 196 G HN 1.480 nan 8.290 nan 0.000 0.560 197 S N -1.437 114.316 115.700 0.088 0.000 2.481 197 S HA 0.069 4.552 4.470 0.022 0.000 0.231 197 S C 2.179 176.805 174.600 0.042 0.000 0.996 197 S CA 1.795 60.029 58.200 0.056 0.000 0.942 197 S CB 0.470 63.698 63.200 0.046 0.000 0.768 197 S HN 1.686 nan 8.310 nan 0.000 0.520 198 V N 0.846 120.784 119.914 0.040 0.000 3.217 198 V HA 0.259 4.392 4.120 0.022 0.000 0.264 198 V C 0.457 176.558 176.094 0.013 0.000 1.135 198 V CA 0.306 62.624 62.300 0.030 0.000 1.142 198 V CB -0.649 31.197 31.823 0.038 0.000 0.754 198 V HN 0.379 nan 8.190 nan 0.000 0.484 199 L N 0.905 122.129 121.223 0.002 0.000 2.456 199 L HA 0.145 4.498 4.340 0.022 0.000 0.272 199 L C 1.355 178.214 176.870 -0.018 0.000 1.189 199 L CA 0.938 55.750 54.840 -0.047 0.000 0.846 199 L CB 0.397 42.390 42.059 -0.110 0.000 1.111 199 L HN 0.210 nan 8.230 nan 0.000 0.475 200 D N 1.950 122.331 120.400 -0.031 0.000 2.379 200 D HA 0.224 4.878 4.640 0.022 0.000 0.218 200 D C 0.041 176.357 176.300 0.027 0.000 1.006 200 D CA 0.762 54.767 54.000 0.009 0.000 0.893 200 D CB 1.064 41.874 40.800 0.016 0.000 1.019 200 D HN 0.297 nan 8.370 nan 0.000 0.503 201 I N -0.794 119.764 120.570 -0.019 0.000 2.842 201 I HA 0.260 4.444 4.170 0.022 0.000 0.296 201 I C -1.950 174.135 176.117 -0.054 0.000 1.538 201 I CA -0.620 60.711 61.300 0.052 0.000 0.994 201 I CB 1.897 39.936 38.000 0.064 0.000 1.372 201 I HN -0.355 nan 8.210 nan 0.000 0.478 202 F N 3.545 123.525 119.950 0.050 0.000 2.470 202 F HA 0.886 5.425 4.527 0.021 0.000 0.329 202 F C 0.795 176.617 175.800 0.036 0.000 1.072 202 F CA -0.016 58.013 58.000 0.049 0.000 0.989 202 F CB 2.125 41.151 39.000 0.044 0.000 1.193 202 F HN 0.494 nan 8.300 nan 0.000 0.481 203 G N 1.099 110.007 108.800 0.180 0.000 2.733 203 G HA2 0.630 4.603 3.960 0.022 0.000 0.288 203 G HA3 0.630 4.603 3.960 0.022 0.000 0.288 203 G C -3.246 171.646 174.900 -0.014 0.000 1.373 203 G CA -1.998 43.129 45.100 0.045 0.000 0.895 203 G HN 0.229 nan 8.290 nan 0.000 0.479 204 P HA 0.254 nan 4.420 nan 0.000 0.267 204 P C 0.515 177.711 177.300 -0.173 0.000 1.209 204 P CA 0.407 63.277 63.100 -0.384 0.000 0.763 204 P CB 1.423 32.388 31.700 -1.225 0.000 0.816 205 G N 1.626 110.531 108.800 0.175 0.000 3.040 205 G HA2 0.038 4.011 3.960 0.022 0.000 0.214 205 G HA3 0.038 4.011 3.960 0.022 0.000 0.214 205 G C -0.132 175.031 174.900 0.438 0.000 1.093 205 G CA 0.136 45.415 45.100 0.299 0.000 0.931 205 G HN 0.418 nan 8.290 nan 0.000 0.632 206 T N 1.629 116.487 114.554 0.506 0.000 2.749 206 T HA 0.481 4.844 4.350 0.022 0.000 0.287 206 T C 0.452 175.456 174.700 0.506 0.000 0.970 206 T CA 0.178 62.570 62.100 0.487 0.000 0.980 206 T CB 1.265 70.341 68.868 0.347 0.000 0.924 206 T HN 0.226 nan 8.240 nan 0.000 0.456 207 S N 2.387 118.297 115.700 0.350 0.000 3.791 207 S HA -0.109 4.374 4.470 0.022 0.000 0.393 207 S C -0.012 174.794 174.600 0.344 0.000 0.936 207 S CA -0.143 58.240 58.200 0.305 0.000 1.234 207 S CB -1.130 62.237 63.200 0.278 0.000 0.891 207 S HN 0.564 nan 8.310 nan 0.000 0.519 208 I N 1.955 122.669 120.570 0.240 0.000 2.304 208 I HA 0.353 4.536 4.170 0.022 0.000 0.291 208 I C 0.282 176.509 176.117 0.183 0.000 1.018 208 I CA -0.641 60.760 61.300 0.169 0.000 1.260 208 I CB 0.975 39.106 38.000 0.218 0.000 1.390 208 I HN 0.385 nan 8.210 nan 0.000 0.475 209 L N 6.638 127.899 121.223 0.063 0.000 2.349 209 L HA 0.563 4.916 4.340 0.022 0.000 0.275 209 L C 0.213 176.897 176.870 -0.309 0.000 1.115 209 L CA 1.020 55.836 54.840 -0.041 0.000 0.820 209 L CB 1.159 43.200 42.059 -0.030 0.000 1.135 209 L HN 0.736 nan 8.230 nan 0.000 0.445 210 S N 1.306 116.676 115.700 -0.550 0.000 2.755 210 S HA 0.587 5.070 4.470 0.022 0.000 0.286 210 S C -0.919 173.238 174.600 -0.738 0.000 1.207 210 S CA -0.056 57.600 58.200 -0.907 0.000 0.892 210 S CB 0.709 63.217 63.200 -1.153 0.000 1.240 210 S HN 0.903 nan 8.310 nan 0.000 0.525 211 T N 0.519 114.748 114.554 -0.540 0.000 2.918 211 T HA 0.458 4.821 4.350 0.022 0.000 0.302 211 T C -0.431 174.339 174.700 0.117 0.000 1.045 211 T CA -0.310 61.587 62.100 -0.338 0.000 1.114 211 T CB 0.489 68.947 68.868 -0.684 0.000 0.965 211 T HN 0.538 nan 8.240 nan 0.000 0.540 212 W N 2.458 123.750 121.300 -0.014 0.000 3.040 212 W HA 0.536 5.211 4.660 0.025 0.000 0.344 212 W C -0.613 176.004 176.519 0.163 0.000 1.201 212 W CA -1.676 55.722 57.345 0.089 0.000 1.119 212 W CB 1.631 31.133 29.460 0.069 0.000 1.478 212 W HN 0.886 nan 8.180 nan 0.000 0.586 213 I N 0.594 121.035 120.570 -0.216 0.000 2.823 213 I HA 0.566 4.749 4.170 0.022 0.000 0.290 213 I C 1.051 177.241 176.117 0.121 0.000 1.091 213 I CA 0.731 61.990 61.300 -0.069 0.000 1.365 213 I CB 0.476 38.334 38.000 -0.237 0.000 1.427 213 I HN 0.738 nan 8.210 nan 0.000 0.583 214 G N 2.645 111.491 108.800 0.078 0.000 2.176 214 G HA2 -0.030 3.943 3.960 0.022 0.000 0.252 214 G HA3 -0.030 3.943 3.960 0.022 0.000 0.252 214 G C 0.919 175.837 174.900 0.030 0.000 1.024 214 G CA 0.255 45.393 45.100 0.064 0.000 0.755 214 G HN 2.210 nan 8.290 nan 0.000 0.507 215 G N -1.473 107.314 108.800 -0.022 0.000 2.305 215 G HA2 0.100 4.073 3.960 0.022 0.000 0.287 215 G HA3 0.100 4.073 3.960 0.022 0.000 0.287 215 G C 0.783 175.623 174.900 -0.101 0.000 1.036 215 G CA 1.563 46.452 45.100 -0.351 0.000 0.887 215 G HN 2.368 nan 8.290 nan 0.000 0.505 216 S N -1.423 114.397 115.700 0.201 0.000 2.753 216 S HA 0.937 5.420 4.470 0.022 0.000 0.302 216 S C 0.131 174.905 174.600 0.289 0.000 1.104 216 S CA 0.396 58.728 58.200 0.220 0.000 0.968 216 S CB 2.265 65.574 63.200 0.182 0.000 1.278 216 S HN 1.564 nan 8.310 nan 0.000 0.549 217 T N -1.929 112.705 114.554 0.133 0.000 2.865 217 T HA 0.807 5.170 4.350 0.022 0.000 0.294 217 T C -0.917 173.743 174.700 -0.066 0.000 1.119 217 T CA -0.934 61.163 62.100 -0.004 0.000 1.007 217 T CB 1.735 70.503 68.868 -0.166 0.000 1.225 217 T HN 0.966 nan 8.240 nan 0.000 0.515 218 R N 0.021 120.453 120.500 -0.113 0.000 2.633 218 R HA 0.506 4.860 4.340 0.022 0.000 0.255 218 R C -1.656 174.580 176.300 -0.107 0.000 1.106 218 R CA -0.409 55.548 56.100 -0.238 0.000 0.959 218 R CB 1.924 31.820 30.300 -0.674 0.000 1.259 218 R HN 0.773 nan 8.270 nan 0.000 0.453 219 S N 3.755 119.381 115.700 -0.124 0.000 2.480 219 S HA 0.602 5.086 4.470 0.022 0.000 0.286 219 S C -0.431 174.094 174.600 -0.125 0.000 1.180 219 S CA -0.342 57.840 58.200 -0.029 0.000 1.075 219 S CB 0.653 63.858 63.200 0.007 0.000 0.996 219 S HN 0.377 nan 8.310 nan 0.000 0.487 220 I N 1.566 122.072 120.570 -0.108 0.000 2.894 220 I HA 0.377 4.560 4.170 0.022 0.000 0.302 220 I C -0.505 175.594 176.117 -0.030 0.000 1.188 220 I CA -0.358 60.839 61.300 -0.171 0.000 1.014 220 I CB 2.583 40.349 38.000 -0.389 0.000 1.242 220 I HN 0.475 nan 8.210 nan 0.000 0.430 221 S N 1.651 117.336 115.700 -0.025 0.000 2.568 221 S HA 0.966 5.449 4.470 0.022 0.000 0.302 221 S C -0.370 174.107 174.600 -0.206 0.000 1.082 221 S CA -0.627 57.593 58.200 0.033 0.000 1.009 221 S CB 2.040 65.336 63.200 0.161 0.000 1.069 221 S HN 1.042 nan 8.310 nan 0.000 0.500 222 G N 0.215 108.847 108.800 -0.279 0.000 2.343 222 G HA2 0.249 4.222 3.960 0.022 0.000 0.298 222 G HA3 0.249 4.222 3.960 0.022 0.000 0.298 222 G C 0.339 175.230 174.900 -0.016 0.000 1.644 222 G CA -0.001 44.753 45.100 -0.577 0.000 0.958 222 G HN 0.738 nan 8.290 nan 0.000 0.702 223 T N -1.196 113.429 114.554 0.118 0.000 2.929 223 T HA -0.082 4.281 4.350 0.022 0.000 0.271 223 T C 2.408 177.187 174.700 0.130 0.000 1.085 223 T CA 2.724 64.971 62.100 0.245 0.000 1.125 223 T CB -0.236 68.772 68.868 0.234 0.000 0.874 223 T HN 0.624 nan 8.240 nan 0.000 0.494 224 S N 1.288 117.041 115.700 0.088 0.000 2.380 224 S HA -0.098 4.385 4.470 0.022 0.000 0.229 224 S C 2.048 176.703 174.600 0.092 0.000 1.043 224 S CA 1.775 60.038 58.200 0.105 0.000 1.038 224 S CB -0.383 62.932 63.200 0.193 0.000 0.872 224 S HN 0.535 nan 8.310 nan 0.000 0.456 225 M N 0.567 120.237 119.600 0.117 0.000 2.394 225 M HA 0.099 4.592 4.480 0.022 0.000 0.264 225 M C 2.286 178.719 176.300 0.221 0.000 1.073 225 M CA 0.947 56.342 55.300 0.157 0.000 1.111 225 M CB -1.551 31.165 32.600 0.194 0.000 1.401 225 M HN 0.334 nan 8.290 nan 0.000 0.448 226 A N 0.571 123.512 122.820 0.203 0.000 1.929 226 A HA -0.069 4.264 4.320 0.022 0.000 0.216 226 A C 2.314 180.007 177.584 0.182 0.000 1.176 226 A CA 1.826 53.985 52.037 0.203 0.000 0.628 226 A CB -1.006 18.075 19.000 0.135 0.000 0.816 226 A HN 0.443 nan 8.150 nan 0.000 0.444 227 T N 1.287 115.910 114.554 0.115 0.000 2.624 227 T HA -0.137 4.227 4.350 0.022 0.000 0.268 227 T C -0.265 174.473 174.700 0.062 0.000 1.041 227 T CA 1.978 64.123 62.100 0.075 0.000 1.159 227 T CB -1.335 67.567 68.868 0.057 0.000 0.863 227 T HN 0.502 nan 8.240 nan 0.000 0.434 228 P HA -0.079 nan 4.420 nan 0.000 0.223 228 P C 1.188 178.433 177.300 -0.091 0.000 1.151 228 P CA 1.165 64.236 63.100 -0.047 0.000 0.787 228 P CB -0.209 31.425 31.700 -0.109 0.000 0.788 229 H N 0.136 119.172 119.070 -0.056 0.000 2.353 229 H HA -0.066 4.502 4.556 0.020 0.000 0.300 229 H C 2.011 177.318 175.328 -0.034 0.000 1.090 229 H CA 1.953 57.952 56.048 -0.081 0.000 1.327 229 H CB -0.528 29.171 29.762 -0.104 0.000 1.383 229 H HN 0.081 nan 8.280 nan 0.000 0.508 230 V N -0.963 119.027 119.914 0.127 0.000 2.488 230 V HA 0.024 4.157 4.120 0.022 0.000 0.246 230 V C 2.682 178.823 176.094 0.079 0.000 1.046 230 V CA 1.251 63.609 62.300 0.097 0.000 1.053 230 V CB -1.058 30.818 31.823 0.087 0.000 0.679 230 V HN 0.317 nan 8.190 nan 0.000 0.458 231 A N 1.669 124.523 122.820 0.057 0.000 1.877 231 A HA 0.023 4.356 4.320 0.022 0.000 0.216 231 A C 2.410 180.022 177.584 0.047 0.000 1.186 231 A CA 2.138 54.206 52.037 0.051 0.000 0.620 231 A CB -1.575 17.448 19.000 0.038 0.000 0.822 231 A HN 0.692 nan 8.150 nan 0.000 0.443 232 G N -0.320 108.489 108.800 0.015 0.000 2.418 232 G HA2 -0.153 3.820 3.960 0.022 0.000 0.217 232 G HA3 -0.153 3.820 3.960 0.022 0.000 0.217 232 G C 1.497 176.437 174.900 0.066 0.000 1.158 232 G CA 1.233 46.338 45.100 0.008 0.000 0.771 232 G HN 0.499 nan 8.290 nan 0.000 0.545 233 L N 1.340 122.608 121.223 0.074 0.000 2.046 233 L HA 0.181 4.534 4.340 0.022 0.000 0.208 233 L C 3.068 180.062 176.870 0.207 0.000 1.077 233 L CA 2.053 56.973 54.840 0.133 0.000 0.747 233 L CB -0.737 41.393 42.059 0.118 0.000 0.896 233 L HN 0.234 nan 8.230 nan 0.000 0.432 234 A N -0.250 122.661 122.820 0.153 0.000 1.883 234 A HA -0.202 4.131 4.320 0.022 0.000 0.217 234 A C 2.477 180.135 177.584 0.123 0.000 1.186 234 A CA 2.221 54.340 52.037 0.137 0.000 0.624 234 A CB -1.336 17.727 19.000 0.105 0.000 0.822 234 A HN 0.591 nan 8.150 nan 0.000 0.444 235 A N -1.643 121.246 122.820 0.116 0.000 1.902 235 A HA -0.131 4.203 4.320 0.022 0.000 0.217 235 A C 2.162 179.823 177.584 0.128 0.000 1.181 235 A CA 1.744 53.839 52.037 0.097 0.000 0.623 235 A CB -0.852 18.192 19.000 0.074 0.000 0.818 235 A HN 0.822 nan 8.150 nan 0.000 0.443 236 Y N 0.480 120.801 120.300 0.034 0.000 2.145 236 Y HA -0.160 4.405 4.550 0.025 0.000 0.286 236 Y C 1.902 177.829 175.900 0.045 0.000 1.145 236 Y CA 1.980 60.108 58.100 0.046 0.000 1.148 236 Y CB -0.253 38.249 38.460 0.069 0.000 0.981 236 Y HN 0.209 nan 8.280 nan 0.000 0.507 237 L N -0.574 120.737 121.223 0.147 0.000 2.093 237 L HA -0.218 4.135 4.340 0.022 0.000 0.208 237 L C 2.452 179.262 176.870 -0.099 0.000 1.085 237 L CA 1.385 56.223 54.840 -0.003 0.000 0.755 237 L CB -0.458 41.676 42.059 0.126 0.000 0.904 237 L HN 0.331 nan 8.230 nan 0.000 0.435 238 M N -0.683 118.890 119.600 -0.045 0.000 2.132 238 M HA -0.171 4.322 4.480 0.022 0.000 0.263 238 M C 2.497 178.755 176.300 -0.070 0.000 1.065 238 M CA 2.204 57.470 55.300 -0.058 0.000 1.122 238 M CB -0.552 32.040 32.600 -0.013 0.000 1.365 238 M HN 0.360 nan 8.290 nan 0.000 0.411 239 T N -0.384 114.129 114.554 -0.070 0.000 2.915 239 T HA -0.098 4.265 4.350 0.022 0.000 0.269 239 T C 1.612 176.239 174.700 -0.122 0.000 1.071 239 T CA 0.905 62.957 62.100 -0.079 0.000 1.132 239 T CB -0.109 68.727 68.868 -0.053 0.000 0.878 239 T HN 0.158 nan 8.240 nan 0.000 0.479 240 L N 1.277 122.385 121.223 -0.192 0.000 2.376 240 L HA 0.352 4.705 4.340 0.022 0.000 0.219 240 L C 2.245 179.034 176.870 -0.135 0.000 1.133 240 L CA 1.307 56.030 54.840 -0.195 0.000 0.816 240 L CB -1.161 40.729 42.059 -0.280 0.000 0.933 240 L HN 0.712 nan 8.230 nan 0.000 0.449 241 G N -1.334 107.389 108.800 -0.129 0.000 2.136 241 G HA2 -0.302 3.671 3.960 0.022 0.000 0.242 241 G HA3 -0.302 3.671 3.960 0.022 0.000 0.242 241 G C 1.338 176.148 174.900 -0.150 0.000 0.989 241 G CA 0.569 45.601 45.100 -0.113 0.000 0.682 241 G HN 0.262 nan 8.290 nan 0.000 0.522 242 K N -0.591 119.679 120.400 -0.217 0.000 2.155 242 K HA 0.105 4.438 4.320 0.022 0.000 0.203 242 K C 1.187 177.463 176.600 -0.539 0.000 1.052 242 K CA 1.480 57.556 56.287 -0.353 0.000 0.948 242 K CB 0.077 32.328 32.500 -0.415 0.000 0.728 242 K HN 0.504 nan 8.250 nan 0.000 0.448 243 T N -0.223 114.078 114.554 -0.423 0.000 2.792 243 T HA 0.285 4.648 4.350 0.022 0.000 0.303 243 T C -1.103 173.504 174.700 -0.155 0.000 1.310 243 T CA -0.632 61.259 62.100 -0.348 0.000 1.007 243 T CB 1.803 70.398 68.868 -0.455 0.000 1.335 243 T HN 0.251 nan 8.240 nan 0.000 0.504 244 T N -0.478 114.025 114.554 -0.084 0.000 2.905 244 T HA 0.749 5.112 4.350 0.022 0.000 0.283 244 T C 1.645 176.340 174.700 -0.008 0.000 1.031 244 T CA -0.036 62.041 62.100 -0.038 0.000 1.002 244 T CB 0.915 69.769 68.868 -0.025 0.000 1.200 244 T HN 0.726 nan 8.240 nan 0.000 0.560 245 A N 0.453 123.276 122.820 0.005 0.000 1.908 245 A HA 0.193 4.526 4.320 0.022 0.000 0.218 245 A C 2.567 180.166 177.584 0.024 0.000 1.181 245 A CA 2.016 54.065 52.037 0.020 0.000 0.627 245 A CB -1.590 17.423 19.000 0.021 0.000 0.818 245 A HN 1.285 nan 8.150 nan 0.000 0.445 246 A N -0.233 122.597 122.820 0.017 0.000 2.015 246 A HA 0.011 4.344 4.320 0.022 0.000 0.219 246 A C 2.181 179.784 177.584 0.032 0.000 1.163 246 A CA 2.092 54.141 52.037 0.020 0.000 0.646 246 A CB -0.503 18.505 19.000 0.013 0.000 0.806 246 A HN 1.061 nan 8.150 nan 0.000 0.448 247 S N -1.956 113.766 115.700 0.038 0.000 2.603 247 S HA 0.546 5.029 4.470 0.022 0.000 0.232 247 S C 1.599 176.259 174.600 0.100 0.000 1.016 247 S CA 0.605 58.843 58.200 0.062 0.000 0.976 247 S CB 0.181 63.415 63.200 0.057 0.000 0.921 247 S HN 0.678 nan 8.310 nan 0.000 0.516 248 A N 1.243 124.114 122.820 0.085 0.000 1.883 248 A HA -0.114 4.220 4.320 0.022 0.000 0.217 248 A C 2.403 180.084 177.584 0.163 0.000 1.186 248 A CA 1.554 53.665 52.037 0.123 0.000 0.624 248 A CB -1.526 17.526 19.000 0.087 0.000 0.822 248 A HN 0.704 nan 8.150 nan 0.000 0.444 249 c N -0.540 118.128 118.600 0.113 0.000 2.429 249 c HA -0.105 4.478 4.570 0.022 0.000 0.277 249 c C 2.865 177.018 174.090 0.104 0.000 1.262 249 c CA 1.502 57.891 56.329 0.100 0.000 1.733 249 c CB -1.218 41.333 42.510 0.069 0.000 2.010 249 c HN 0.670 nan 8.230 nan 0.000 0.483 250 R N -1.022 119.541 120.500 0.105 0.000 2.073 250 R HA -0.178 4.175 4.340 0.022 0.000 0.234 250 R C 2.288 178.656 176.300 0.114 0.000 1.134 250 R CA 2.228 58.385 56.100 0.096 0.000 0.952 250 R CB -1.107 29.246 30.300 0.089 0.000 0.850 250 R HN 0.728 nan 8.270 nan 0.000 0.433 251 Y N 1.187 121.515 120.300 0.048 0.000 2.207 251 Y HA -0.177 4.386 4.550 0.021 0.000 0.287 251 Y C 2.089 178.029 175.900 0.067 0.000 1.156 251 Y CA 1.837 59.969 58.100 0.053 0.000 1.182 251 Y CB -0.208 38.281 38.460 0.048 0.000 0.979 251 Y HN 0.040 nan 8.280 nan 0.000 0.521 252 I N -0.300 120.346 120.570 0.127 0.000 2.252 252 I HA -0.292 3.891 4.170 0.022 0.000 0.245 252 I C 2.609 178.742 176.117 0.027 0.000 1.102 252 I CA 1.146 62.493 61.300 0.079 0.000 1.385 252 I CB -0.596 37.491 38.000 0.145 0.000 1.064 252 I HN 0.318 nan 8.210 nan 0.000 0.414 253 A N 0.240 123.082 122.820 0.036 0.000 1.930 253 A HA -0.215 4.118 4.320 0.022 0.000 0.217 253 A C 1.944 179.528 177.584 -0.000 0.000 1.175 253 A CA 1.834 53.892 52.037 0.035 0.000 0.627 253 A CB -0.517 18.509 19.000 0.044 0.000 0.815 253 A HN 0.302 nan 8.150 nan 0.000 0.443 254 D N -0.292 120.080 120.400 -0.047 0.000 2.117 254 D HA -0.105 4.548 4.640 0.022 0.000 0.197 254 D C 1.965 178.205 176.300 -0.099 0.000 0.987 254 D CA 2.052 56.007 54.000 -0.076 0.000 0.829 254 D CB -0.336 40.396 40.800 -0.112 0.000 0.961 254 D HN 0.603 nan 8.370 nan 0.000 0.460 255 T N -2.291 112.161 114.554 -0.169 0.000 3.105 255 T HA 0.545 4.908 4.350 0.022 0.000 0.253 255 T C 0.760 175.506 174.700 0.076 0.000 1.047 255 T CA -0.163 61.868 62.100 -0.116 0.000 0.944 255 T CB 0.205 68.888 68.868 -0.308 0.000 1.016 255 T HN 0.084 nan 8.240 nan 0.000 0.544 256 A N 1.801 124.666 122.820 0.075 0.000 2.429 256 A HA 0.372 4.706 4.320 0.022 0.000 0.242 256 A C 0.246 177.903 177.584 0.123 0.000 1.088 256 A CA -0.514 51.608 52.037 0.141 0.000 0.784 256 A CB -0.312 18.746 19.000 0.097 0.000 1.038 256 A HN 0.603 nan 8.150 nan 0.000 0.501 257 N N 0.625 119.363 118.700 0.063 0.000 2.452 257 N HA 0.228 4.981 4.740 0.022 0.000 0.266 257 N C -0.690 174.811 175.510 -0.016 0.000 1.175 257 N CA 0.200 53.213 53.050 -0.061 0.000 0.945 257 N CB 0.541 38.937 38.487 -0.151 0.000 1.063 257 N HN 0.465 nan 8.380 nan 0.000 0.472 258 K N 1.469 121.856 120.400 -0.020 0.000 2.235 258 K HA 0.359 4.692 4.320 0.022 0.000 0.266 258 K C 0.609 177.195 176.600 -0.024 0.000 0.980 258 K CA -0.741 55.541 56.287 -0.009 0.000 0.849 258 K CB 1.812 34.313 32.500 0.001 0.000 1.098 258 K HN 0.749 nan 8.250 nan 0.000 0.445 259 G N 2.733 111.516 108.800 -0.028 0.000 2.143 259 G HA2 -0.231 3.742 3.960 0.022 0.000 0.249 259 G HA3 -0.231 3.742 3.960 0.022 0.000 0.249 259 G C 0.283 175.154 174.900 -0.048 0.000 0.981 259 G CA 0.219 45.297 45.100 -0.036 0.000 0.665 259 G HN 0.677 nan 8.290 nan 0.000 0.528 260 D N -0.135 120.231 120.400 -0.057 0.000 2.249 260 D HA 0.133 4.786 4.640 0.022 0.000 0.205 260 D C 1.731 177.985 176.300 -0.076 0.000 0.962 260 D CA 0.407 54.371 54.000 -0.060 0.000 0.860 260 D CB 0.119 40.883 40.800 -0.059 0.000 0.955 260 D HN 0.527 nan 8.370 nan 0.000 0.505 261 L N 0.820 121.976 121.223 -0.112 0.000 2.395 261 L HA 0.214 4.567 4.340 0.022 0.000 0.269 261 L C 0.822 177.606 176.870 -0.144 0.000 1.133 261 L CA -0.417 54.325 54.840 -0.163 0.000 0.812 261 L CB 1.280 43.156 42.059 -0.306 0.000 1.125 261 L HN -0.082 nan 8.230 nan 0.000 0.452 262 S N 0.768 116.388 115.700 -0.133 0.000 2.664 262 S HA 0.414 4.897 4.470 0.022 0.000 0.304 262 S C -0.009 174.515 174.600 -0.126 0.000 1.099 262 S CA -0.667 57.469 58.200 -0.107 0.000 1.003 262 S CB 1.391 64.546 63.200 -0.074 0.000 1.092 262 S HN 0.821 nan 8.310 nan 0.000 0.525 263 N N -0.183 118.455 118.700 -0.102 0.000 2.754 263 N HA -0.108 4.645 4.740 0.022 0.000 0.248 263 N C -0.973 174.459 175.510 -0.130 0.000 1.093 263 N CA 0.361 53.348 53.050 -0.105 0.000 0.699 263 N CB -1.208 37.221 38.487 -0.097 0.000 1.016 263 N HN 0.535 nan 8.380 nan 0.000 0.552 264 I N 1.079 121.571 120.570 -0.130 0.000 2.321 264 I HA 0.325 4.508 4.170 0.022 0.000 0.291 264 I C -1.625 174.444 176.117 -0.079 0.000 0.998 264 I CA -1.881 59.348 61.300 -0.118 0.000 1.227 264 I CB 0.292 38.209 38.000 -0.139 0.000 1.368 264 I HN -0.112 nan 8.210 nan 0.000 0.466 265 P HA 0.148 nan 4.420 nan 0.000 0.271 265 P C -0.294 177.014 177.300 0.014 0.000 1.218 265 P CA -0.344 62.700 63.100 -0.094 0.000 0.780 265 P CB 0.415 31.934 31.700 -0.300 0.000 0.901 266 F N 1.893 121.821 119.950 -0.037 0.000 2.623 266 F HA 0.242 4.782 4.527 0.022 0.000 0.383 266 F C 1.602 177.422 175.800 0.032 0.000 1.077 266 F CA 2.145 60.144 58.000 -0.001 0.000 1.268 266 F CB -0.049 38.949 39.000 -0.002 0.000 1.053 266 F HN 0.685 nan 8.300 nan 0.000 0.571 267 G N 2.762 111.220 108.800 -0.570 0.000 2.195 267 G HA2 -0.220 3.753 3.960 0.022 0.000 0.224 267 G HA3 -0.220 3.753 3.960 0.022 0.000 0.224 267 G C 0.163 175.006 174.900 -0.096 0.000 0.990 267 G CA 0.012 44.942 45.100 -0.283 0.000 0.639 267 G HN 0.813 nan 8.290 nan 0.000 0.514 268 T N 1.628 116.153 114.554 -0.048 0.000 2.829 268 T HA 0.586 4.949 4.350 0.022 0.000 0.282 268 T C 0.738 175.470 174.700 0.054 0.000 0.990 268 T CA 0.133 62.279 62.100 0.077 0.000 1.028 268 T CB 2.190 71.178 68.868 0.201 0.000 0.951 268 T HN 1.368 nan 8.240 nan 0.000 0.460 269 V N 2.065 122.046 119.914 0.111 0.000 2.763 269 V HA 0.222 4.355 4.120 0.022 0.000 0.306 269 V C 0.400 176.582 176.094 0.147 0.000 1.059 269 V CA -0.380 61.983 62.300 0.105 0.000 1.138 269 V CB 0.032 31.927 31.823 0.119 0.000 0.940 269 V HN 0.962 nan 8.190 nan 0.000 0.489 270 N N 3.902 122.632 118.700 0.050 0.000 3.194 270 N HA 0.563 5.316 4.740 0.022 0.000 0.271 270 N C -1.074 174.451 175.510 0.024 0.000 1.308 270 N CA -0.451 52.592 53.050 -0.012 0.000 1.042 270 N CB 0.098 38.553 38.487 -0.054 0.000 1.310 270 N HN 0.787 nan 8.380 nan 0.000 0.502 271 L N 2.060 123.350 121.223 0.113 0.000 2.410 271 L HA 0.541 4.894 4.340 0.022 0.000 0.270 271 L C -1.244 175.729 176.870 0.173 0.000 0.983 271 L CA -1.028 53.882 54.840 0.117 0.000 0.822 271 L CB 2.007 44.139 42.059 0.122 0.000 1.285 271 L HN 0.208 nan 8.230 nan 0.000 0.409 272 L N 3.140 124.433 121.223 0.118 0.000 2.349 272 L HA 0.772 5.126 4.340 0.022 0.000 0.278 272 L C 0.227 177.185 176.870 0.146 0.000 0.996 272 L CA -0.213 54.709 54.840 0.136 0.000 0.825 272 L CB 1.651 43.753 42.059 0.071 0.000 1.243 272 L HN 0.699 nan 8.230 nan 0.000 0.412 273 A N 4.262 127.175 122.820 0.156 0.000 2.565 273 A HA 0.282 4.615 4.320 0.022 0.000 0.237 273 A C -1.176 176.555 177.584 0.244 0.000 1.053 273 A CA 0.613 52.751 52.037 0.168 0.000 0.755 273 A CB -0.367 18.711 19.000 0.130 0.000 0.980 273 A HN 0.827 nan 8.150 nan 0.000 0.506 274 Y N 2.720 123.072 120.300 0.086 0.000 2.399 274 Y HA 0.358 4.920 4.550 0.021 0.000 0.327 274 Y C 0.380 176.363 175.900 0.138 0.000 1.111 274 Y CA -1.395 56.766 58.100 0.102 0.000 1.047 274 Y CB 1.209 39.719 38.460 0.083 0.000 1.259 274 Y HN 0.715 nan 8.280 nan 0.000 0.434 275 N N 3.056 121.647 118.700 -0.181 0.000 2.463 275 N HA -0.059 4.694 4.740 0.022 0.000 0.181 275 N C -0.206 175.140 175.510 -0.274 0.000 1.078 275 N CA 1.224 54.208 53.050 -0.110 0.000 0.902 275 N CB -0.168 38.328 38.487 0.015 0.000 0.970 275 N HN 0.783 nan 8.380 nan 0.000 0.451 276 N N -0.780 117.298 118.700 -1.036 0.000 2.747 276 N HA -0.262 4.491 4.740 0.022 0.000 0.249 276 N C -1.245 174.181 175.510 -0.141 0.000 1.107 276 N CA 0.345 52.981 53.050 -0.689 0.000 0.707 276 N CB -1.690 36.626 38.487 -0.286 0.000 1.054 276 N HN 0.575 nan 8.380 nan 0.000 0.555 277 Y N 1.271 121.488 120.300 -0.138 0.000 2.511 277 Y HA 0.201 4.764 4.550 0.022 0.000 0.332 277 Y C 0.525 176.414 175.900 -0.018 0.000 1.177 277 Y CA 0.323 58.424 58.100 0.002 0.000 1.422 277 Y CB 0.663 39.165 38.460 0.069 0.000 1.271 277 Y HN 0.116 nan 8.280 nan 0.000 0.550 278 Q N 4.857 124.221 119.800 -0.726 0.000 2.275 278 Q HA 0.580 4.933 4.340 0.022 0.000 0.266 278 Q C -0.906 174.593 176.000 -0.836 0.000 1.002 278 Q CA -0.467 54.975 55.803 -0.603 0.000 0.761 278 Q CB 1.622 30.195 28.738 -0.276 0.000 1.255 278 Q HN 0.892 nan 8.270 nan 0.000 0.446 279 A N 0.000 122.424 122.820 -0.660 0.000 2.254 279 A HA 0.000 4.333 4.320 0.022 0.000 0.244 279 A CA 0.000 51.804 52.037 -0.389 0.000 0.836 279 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486