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 3i37_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL 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 0.000 177.367 177.584 -0.362 0.000 1.274 1 A CA 0.000 51.755 52.037 -0.469 0.000 0.836 1 A CB 0.000 18.433 19.000 -0.945 0.000 0.831 2 A N 0.812 123.537 122.820 -0.160 0.000 2.359 2 A HA 0.752 5.088 4.320 0.027 0.000 0.303 2 A C -0.638 176.926 177.584 -0.034 0.000 1.066 2 A CA -0.277 51.745 52.037 -0.024 0.000 0.730 2 A CB 1.336 20.442 19.000 0.177 0.000 1.211 2 A HN 1.008 nan 8.150 nan 0.000 0.439 3 Q N 2.417 122.208 119.800 -0.015 0.000 2.394 3 Q HA 0.445 4.801 4.340 0.027 0.000 0.259 3 Q C -0.088 175.907 176.000 -0.009 0.000 1.021 3 Q CA -0.428 55.402 55.803 0.045 0.000 0.805 3 Q CB 0.816 29.647 28.738 0.154 0.000 1.226 3 Q HN 0.845 nan 8.270 nan 0.000 0.476 4 T N 1.169 115.720 114.554 -0.006 0.000 2.868 4 T HA 0.189 4.555 4.350 0.027 0.000 0.292 4 T C 0.462 175.164 174.700 0.004 0.000 1.028 4 T CA -0.446 61.652 62.100 -0.005 0.000 1.059 4 T CB 0.464 69.340 68.868 0.014 0.000 0.991 4 T HN 0.820 nan 8.240 nan 0.000 0.531 5 N N -0.248 118.460 118.700 0.013 0.000 2.716 5 N HA -0.170 4.586 4.740 0.027 0.000 0.250 5 N C 0.188 175.711 175.510 0.022 0.000 1.033 5 N CA 0.797 53.862 53.050 0.025 0.000 0.727 5 N CB -1.599 36.904 38.487 0.026 0.000 0.950 5 N HN 1.093 nan 8.380 nan 0.000 0.541 6 A N 0.331 123.162 122.820 0.017 0.000 2.332 6 A HA 0.519 4.855 4.320 0.027 0.000 0.258 6 A C -1.730 175.868 177.584 0.023 0.000 1.087 6 A CA -0.868 51.172 52.037 0.005 0.000 0.802 6 A CB 0.136 19.146 19.000 0.017 0.000 1.042 6 A HN 0.003 nan 8.150 nan 0.000 0.489 7 P HA -0.078 nan 4.420 nan 0.000 0.266 7 P C 1.017 178.299 177.300 -0.030 0.000 1.193 7 P CA -0.073 63.035 63.100 0.014 0.000 0.770 7 P CB 0.264 31.949 31.700 -0.024 0.000 0.836 8 W N 2.874 124.170 121.300 -0.008 0.000 2.350 8 W HA -0.136 4.538 4.660 0.024 0.000 0.289 8 W C 1.253 177.743 176.519 -0.048 0.000 1.215 8 W CA 1.420 58.742 57.345 -0.038 0.000 1.236 8 W CB -1.975 27.444 29.460 -0.069 0.000 1.130 8 W HN 0.398 nan 8.180 nan 0.000 0.541 9 G N 2.105 110.270 108.800 -1.059 0.000 2.408 9 G HA2 -0.187 3.789 3.960 0.027 0.000 0.217 9 G HA3 -0.187 3.789 3.960 0.027 0.000 0.217 9 G C 1.835 176.463 174.900 -0.453 0.000 1.150 9 G CA 1.324 45.756 45.100 -1.113 0.000 0.776 9 G HN 0.287 nan 8.290 nan 0.000 0.542 10 L N 0.587 121.595 121.223 -0.359 0.000 2.027 10 L HA -0.049 4.307 4.340 0.027 0.000 0.206 10 L C 3.426 180.106 176.870 -0.317 0.000 1.074 10 L CA 1.087 55.583 54.840 -0.573 0.000 0.745 10 L CB -0.593 41.000 42.059 -0.777 0.000 0.898 10 L HN 0.306 nan 8.230 nan 0.000 0.433 11 A N 0.213 122.979 122.820 -0.090 0.000 1.940 11 A HA -0.270 4.067 4.320 0.027 0.000 0.219 11 A C 2.353 180.018 177.584 0.135 0.000 1.176 11 A CA 1.962 54.047 52.037 0.080 0.000 0.631 11 A CB -0.508 18.546 19.000 0.090 0.000 0.814 11 A HN 0.276 nan 8.150 nan 0.000 0.446 12 R N -0.164 120.393 120.500 0.095 0.000 2.081 12 R HA 0.037 4.393 4.340 0.027 0.000 0.235 12 R C 1.804 178.192 176.300 0.147 0.000 1.131 12 R CA 1.610 57.797 56.100 0.144 0.000 0.960 12 R CB -0.677 29.736 30.300 0.189 0.000 0.856 12 R HN 0.542 nan 8.270 nan 0.000 0.436 13 I N 0.333 120.955 120.570 0.087 0.000 2.756 13 I HA -0.140 4.046 4.170 0.027 0.000 0.262 13 I C 0.507 176.835 176.117 0.351 0.000 1.225 13 I CA 1.325 62.724 61.300 0.166 0.000 1.472 13 I CB 0.064 38.091 38.000 0.044 0.000 1.094 13 I HN 0.290 nan 8.210 nan 0.000 0.454 14 S N -1.826 114.117 115.700 0.404 0.000 2.601 14 S HA 0.238 4.724 4.470 0.027 0.000 0.244 14 S C 0.380 175.333 174.600 0.588 0.000 1.001 14 S CA -0.565 57.944 58.200 0.515 0.000 0.984 14 S CB 0.224 63.747 63.200 0.538 0.000 0.842 14 S HN 0.201 nan 8.310 nan 0.000 0.474 15 S N 1.150 117.130 115.700 0.466 0.000 2.526 15 S HA 0.502 4.988 4.470 0.027 0.000 0.293 15 S C 0.905 175.487 174.600 -0.030 0.000 1.092 15 S CA -0.154 58.211 58.200 0.275 0.000 0.980 15 S CB 1.608 64.936 63.200 0.212 0.000 1.048 15 S HN 0.432 nan 8.310 nan 0.000 0.483 16 T N 0.349 114.849 114.554 -0.091 0.000 3.148 16 T HA 0.216 4.582 4.350 0.027 0.000 0.253 16 T C 0.530 175.164 174.700 -0.110 0.000 1.134 16 T CA 0.334 62.293 62.100 -0.235 0.000 1.051 16 T CB -0.484 68.298 68.868 -0.144 0.000 0.959 16 T HN 0.654 nan 8.240 nan 0.000 0.525 17 S N 0.870 116.554 115.700 -0.027 0.000 2.546 17 S HA 0.690 5.177 4.470 0.027 0.000 0.274 17 S C -3.289 171.329 174.600 0.030 0.000 1.121 17 S CA -1.719 56.480 58.200 -0.001 0.000 0.887 17 S CB 2.351 65.560 63.200 0.014 0.000 1.094 17 S HN 0.044 nan 8.310 nan 0.000 0.474 18 P HA 0.453 nan 4.420 nan 0.000 0.274 18 P C 0.828 178.139 177.300 0.018 0.000 1.256 18 P CA 0.558 63.669 63.100 0.018 0.000 0.795 18 P CB 0.140 31.827 31.700 -0.021 0.000 1.038 19 G N -1.155 107.642 108.800 -0.005 0.000 2.132 19 G HA2 -0.151 3.825 3.960 0.027 0.000 0.234 19 G HA3 -0.151 3.825 3.960 0.027 0.000 0.234 19 G C 0.195 175.120 174.900 0.041 0.000 0.989 19 G CA 0.344 45.442 45.100 -0.002 0.000 0.676 19 G HN 0.942 nan 8.290 nan 0.000 0.522 20 T N -2.779 111.819 114.554 0.073 0.000 2.940 20 T HA 0.780 5.146 4.350 0.027 0.000 0.288 20 T C 0.951 175.708 174.700 0.095 0.000 1.045 20 T CA 0.550 62.706 62.100 0.093 0.000 1.018 20 T CB 1.982 70.928 68.868 0.131 0.000 1.151 20 T HN 1.224 nan 8.240 nan 0.000 0.529 21 S N -1.323 114.423 115.700 0.077 0.000 2.847 21 S HA 0.293 4.779 4.470 0.027 0.000 0.254 21 S C 0.040 174.650 174.600 0.015 0.000 1.039 21 S CA -0.511 57.727 58.200 0.062 0.000 1.113 21 S CB -0.004 63.232 63.200 0.060 0.000 1.092 21 S HN 0.778 nan 8.310 nan 0.000 0.620 22 T N 2.798 117.324 114.554 -0.047 0.000 2.797 22 T HA 0.452 4.818 4.350 0.027 0.000 0.279 22 T C -1.575 172.897 174.700 -0.379 0.000 0.991 22 T CA -0.314 61.649 62.100 -0.228 0.000 0.979 22 T CB 0.998 69.670 68.868 -0.327 0.000 0.943 22 T HN 0.314 nan 8.240 nan 0.000 0.444 23 Y N 3.830 123.898 120.300 -0.387 0.000 2.350 23 Y HA 0.477 5.042 4.550 0.025 0.000 0.340 23 Y C -1.391 174.356 175.900 -0.254 0.000 1.006 23 Y CA -2.038 55.912 58.100 -0.249 0.000 1.166 23 Y CB 0.182 38.589 38.460 -0.088 0.000 1.168 23 Y HN 0.585 nan 8.280 nan 0.000 0.502 24 Y N 7.379 127.693 120.300 0.024 0.000 2.352 24 Y HA 0.512 5.080 4.550 0.029 0.000 0.339 24 Y C -0.968 174.714 175.900 -0.364 0.000 0.992 24 Y CA -0.893 57.157 58.100 -0.083 0.000 1.100 24 Y CB 1.119 39.715 38.460 0.226 0.000 1.192 24 Y HN 0.555 nan 8.280 nan 0.000 0.458 25 Y N -0.780 119.091 120.300 -0.715 0.000 2.592 25 Y HA 0.335 4.899 4.550 0.024 0.000 0.334 25 Y C -1.267 173.968 175.900 -1.109 0.000 1.136 25 Y CA -1.831 55.614 58.100 -1.091 0.000 1.042 25 Y CB 0.877 38.749 38.460 -0.981 0.000 1.325 25 Y HN 0.553 nan 8.280 nan 0.000 0.457 26 D N 2.767 122.694 120.400 -0.788 0.000 2.455 26 D HA -0.019 4.637 4.640 0.027 0.000 0.241 26 D C 0.695 176.973 176.300 -0.037 0.000 1.138 26 D CA 0.272 54.086 54.000 -0.310 0.000 0.877 26 D CB 1.163 41.935 40.800 -0.047 0.000 1.187 26 D HN 0.801 nan 8.370 nan 0.000 0.451 27 E N 2.095 122.240 120.200 -0.092 0.000 2.267 27 E HA -0.188 4.178 4.350 0.027 0.000 0.197 27 E C 1.845 178.486 176.600 0.068 0.000 0.998 27 E CA 0.680 57.071 56.400 -0.016 0.000 0.830 27 E CB -0.510 29.165 29.700 -0.041 0.000 0.751 27 E HN 0.541 nan 8.360 nan 0.000 0.491 28 S N 1.521 117.240 115.700 0.032 0.000 2.383 28 S HA -0.032 4.454 4.470 0.027 0.000 0.229 28 S C 1.647 176.276 174.600 0.049 0.000 1.030 28 S CA 1.205 59.409 58.200 0.007 0.000 1.002 28 S CB -0.490 62.673 63.200 -0.062 0.000 0.829 28 S HN 0.520 nan 8.310 nan 0.000 0.467 29 A N 0.466 123.376 122.820 0.149 0.000 2.799 29 A HA 0.108 4.444 4.320 0.027 0.000 0.287 29 A C 1.653 179.303 177.584 0.111 0.000 1.484 29 A CA 1.121 53.282 52.037 0.206 0.000 0.813 29 A CB -2.359 16.736 19.000 0.159 0.000 1.009 29 A HN 2.344 nan 8.150 nan 0.000 0.545 30 G N -2.164 106.678 108.800 0.070 0.000 2.148 30 G HA2 -0.278 3.698 3.960 0.027 0.000 0.254 30 G HA3 -0.278 3.698 3.960 0.027 0.000 0.254 30 G C 0.080 174.970 174.900 -0.016 0.000 0.981 30 G CA 1.289 46.402 45.100 0.021 0.000 0.670 30 G HN 1.870 nan 8.290 nan 0.000 0.528 31 Q N -0.362 119.429 119.800 -0.015 0.000 2.315 31 Q HA 0.403 4.759 4.340 0.027 0.000 0.289 31 Q C 1.619 177.601 176.000 -0.031 0.000 1.044 31 Q CA 1.617 57.406 55.803 -0.023 0.000 0.920 31 Q CB -0.005 28.725 28.738 -0.014 0.000 1.214 31 Q HN 1.648 nan 8.270 nan 0.000 0.392 32 G N 2.203 110.984 108.800 -0.032 0.000 2.176 32 G HA2 -0.299 3.677 3.960 0.027 0.000 0.253 32 G HA3 -0.299 3.677 3.960 0.027 0.000 0.253 32 G C 0.024 174.910 174.900 -0.024 0.000 0.979 32 G CA 0.349 45.434 45.100 -0.025 0.000 0.641 32 G HN 0.941 nan 8.290 nan 0.000 0.530 33 S N -1.279 114.398 115.700 -0.038 0.000 2.722 33 S HA 0.802 5.288 4.470 0.027 0.000 0.292 33 S C -0.003 174.549 174.600 -0.079 0.000 1.135 33 S CA -0.144 58.035 58.200 -0.036 0.000 1.003 33 S CB 2.622 65.804 63.200 -0.030 0.000 1.067 33 S HN 0.971 nan 8.310 nan 0.000 0.546 34 c N 1.042 119.601 118.600 -0.068 0.000 2.698 34 c HA 0.776 5.362 4.570 0.027 0.000 0.309 34 c C -0.753 173.261 174.090 -0.127 0.000 1.186 34 c CA -0.631 55.581 56.329 -0.194 0.000 1.474 34 c CB 1.146 43.624 42.510 -0.054 0.000 2.020 34 c HN 0.764 nan 8.230 nan 0.000 0.474 35 V N 2.666 122.423 119.914 -0.261 0.000 2.483 35 V HA 0.364 4.501 4.120 0.027 0.000 0.297 35 V C -1.129 174.888 176.094 -0.128 0.000 1.027 35 V CA -0.570 61.674 62.300 -0.094 0.000 0.855 35 V CB 1.076 32.851 31.823 -0.080 0.000 0.995 35 V HN 0.792 nan 8.190 nan 0.000 0.424 36 Y N 3.070 123.410 120.300 0.066 0.000 2.316 36 Y HA 0.477 5.043 4.550 0.027 0.000 0.331 36 Y C 0.349 176.289 175.900 0.067 0.000 1.083 36 Y CA -0.349 57.830 58.100 0.131 0.000 1.206 36 Y CB 1.549 40.117 38.460 0.180 0.000 1.195 36 Y HN 0.383 nan 8.280 nan 0.000 0.497 37 V N 6.232 126.255 119.914 0.182 0.000 2.313 37 V HA 0.293 4.429 4.120 0.027 0.000 0.278 37 V C -0.135 176.047 176.094 0.148 0.000 1.017 37 V CA -0.771 61.595 62.300 0.111 0.000 0.823 37 V CB 0.634 32.467 31.823 0.016 0.000 1.010 37 V HN 0.582 nan 8.190 nan 0.000 0.443 38 I N 5.170 125.832 120.570 0.153 0.000 2.287 38 I HA 0.497 4.683 4.170 0.027 0.000 0.290 38 I C 0.151 176.346 176.117 0.130 0.000 1.069 38 I CA 0.459 61.852 61.300 0.153 0.000 1.237 38 I CB 0.553 38.638 38.000 0.142 0.000 1.418 38 I HN 0.675 nan 8.210 nan 0.000 0.481 39 D N 2.436 122.910 120.400 0.125 0.000 4.052 39 D HA 0.026 4.683 4.640 0.027 0.000 0.347 39 D C 0.703 177.055 176.300 0.087 0.000 1.574 39 D CA 0.038 54.112 54.000 0.123 0.000 0.972 39 D CB 1.119 42.008 40.800 0.149 0.000 1.472 39 D HN 0.373 nan 8.370 nan 0.000 0.623 40 T N -0.747 113.845 114.554 0.064 0.000 3.148 40 T HA 0.492 4.858 4.350 0.027 0.000 0.253 40 T C 0.987 175.674 174.700 -0.021 0.000 1.134 40 T CA 1.088 63.182 62.100 -0.011 0.000 1.051 40 T CB -0.041 68.799 68.868 -0.046 0.000 0.959 40 T HN 0.849 nan 8.240 nan 0.000 0.525 41 G N 0.693 109.498 108.800 0.007 0.000 2.434 41 G HA2 0.143 4.119 3.960 0.027 0.000 0.671 41 G HA3 0.143 4.119 3.960 0.027 0.000 0.671 41 G C -1.356 173.520 174.900 -0.040 0.000 1.280 41 G CA -0.695 44.397 45.100 -0.012 0.000 0.975 41 G HN 0.551 nan 8.290 nan 0.000 0.510 42 I N -0.051 120.482 120.570 -0.061 0.000 2.569 42 I HA 0.340 4.526 4.170 0.027 0.000 0.290 42 I C 0.106 176.192 176.117 -0.051 0.000 1.088 42 I CA -0.630 60.609 61.300 -0.102 0.000 1.047 42 I CB 2.295 40.146 38.000 -0.249 0.000 1.237 42 I HN 0.692 nan 8.210 nan 0.000 0.421 43 E N 4.991 125.218 120.200 0.045 0.000 1.791 43 E HA 0.225 4.591 4.350 0.027 0.000 0.263 43 E C 0.987 177.710 176.600 0.206 0.000 1.213 43 E CA -0.040 56.431 56.400 0.118 0.000 0.991 43 E CB 0.809 30.607 29.700 0.162 0.000 1.068 43 E HN 0.800 nan 8.360 nan 0.000 0.417 44 A N 3.106 125.970 122.820 0.074 0.000 2.019 44 A HA -0.182 4.154 4.320 0.027 0.000 0.219 44 A C 2.106 179.811 177.584 0.201 0.000 1.164 44 A CA 1.571 53.648 52.037 0.066 0.000 0.644 44 A CB -0.334 18.661 19.000 -0.009 0.000 0.805 44 A HN 0.648 nan 8.150 nan 0.000 0.449 45 S N -1.140 114.660 115.700 0.168 0.000 2.555 45 S HA -0.077 4.409 4.470 0.027 0.000 0.230 45 S C 0.671 175.374 174.600 0.173 0.000 0.978 45 S CA 0.209 58.491 58.200 0.135 0.000 0.934 45 S CB -0.799 62.444 63.200 0.071 0.000 0.766 45 S HN 0.698 nan 8.310 nan 0.000 0.533 46 H N 3.155 122.331 119.070 0.178 0.000 3.070 46 H HA 0.150 4.721 4.556 0.026 0.000 0.313 46 H C -1.686 173.647 175.328 0.007 0.000 0.997 46 H CA -1.245 54.845 56.048 0.070 0.000 1.438 46 H CB 0.780 30.540 29.762 -0.005 0.000 1.455 46 H HN 0.063 nan 8.280 nan 0.000 0.575 47 P HA -0.211 nan 4.420 nan 0.000 0.218 47 P C 1.060 178.421 177.300 0.102 0.000 1.146 47 P CA 1.122 64.287 63.100 0.109 0.000 0.813 47 P CB 0.280 32.004 31.700 0.040 0.000 0.778 48 E N -1.740 118.539 120.200 0.132 0.000 2.265 48 E HA -0.124 4.242 4.350 0.027 0.000 0.196 48 E C 1.334 177.750 176.600 -0.307 0.000 0.996 48 E CA 0.976 57.243 56.400 -0.221 0.000 0.832 48 E CB -0.407 28.974 29.700 -0.531 0.000 0.756 48 E HN 0.377 nan 8.360 nan 0.000 0.491 49 F N 0.470 120.435 119.950 0.025 0.000 2.698 49 F HA 0.100 4.645 4.527 0.029 0.000 0.295 49 F C 0.851 176.643 175.800 -0.014 0.000 1.124 49 F CA 0.174 58.162 58.000 -0.020 0.000 1.426 49 F CB 0.016 39.004 39.000 -0.020 0.000 1.120 49 F HN -0.083 nan 8.300 nan 0.000 0.583 50 E N -0.439 119.847 120.200 0.144 0.000 2.586 50 E HA -0.271 4.095 4.350 0.027 0.000 0.259 50 E C 1.463 178.109 176.600 0.077 0.000 1.107 50 E CA 0.289 56.738 56.400 0.082 0.000 0.754 50 E CB -1.862 27.865 29.700 0.046 0.000 1.335 50 E HN 0.598 nan 8.360 nan 0.000 0.411 51 G N -0.149 108.711 108.800 0.101 0.000 2.179 51 G HA2 -0.410 3.566 3.960 0.027 0.000 0.260 51 G HA3 -0.410 3.566 3.960 0.027 0.000 0.260 51 G C 0.718 175.639 174.900 0.035 0.000 0.977 51 G CA 0.592 45.730 45.100 0.063 0.000 0.641 51 G HN 0.380 nan 8.290 nan 0.000 0.533 52 R N 0.239 120.760 120.500 0.034 0.000 2.310 52 R HA 0.514 4.870 4.340 0.027 0.000 0.202 52 R C 1.276 177.502 176.300 -0.124 0.000 0.933 52 R CA 0.739 56.818 56.100 -0.036 0.000 1.054 52 R CB 0.345 30.626 30.300 -0.031 0.000 0.985 52 R HN 0.562 nan 8.270 nan 0.000 0.489 53 A N 1.021 123.768 122.820 -0.122 0.000 2.325 53 A HA 0.533 4.869 4.320 0.027 0.000 0.333 53 A C -0.706 176.802 177.584 -0.127 0.000 1.155 53 A CA -0.403 51.473 52.037 -0.269 0.000 0.814 53 A CB 1.181 19.801 19.000 -0.632 0.000 1.206 53 A HN 0.100 nan 8.150 nan 0.000 0.482 54 Q N 0.956 120.707 119.800 -0.083 0.000 2.391 54 Q HA 0.343 4.699 4.340 0.027 0.000 0.279 54 Q C -1.369 174.648 176.000 0.028 0.000 1.028 54 Q CA -0.947 54.860 55.803 0.008 0.000 0.836 54 Q CB 2.004 30.793 28.738 0.085 0.000 1.414 54 Q HN 0.698 nan 8.270 nan 0.000 0.397 55 M N 2.117 121.723 119.600 0.010 0.000 2.185 55 M HA 0.115 4.611 4.480 0.027 0.000 0.357 55 M C 0.746 177.061 176.300 0.024 0.000 1.260 55 M CA 0.161 55.469 55.300 0.013 0.000 1.124 55 M CB 0.861 33.453 32.600 -0.013 0.000 1.600 55 M HN 0.730 nan 8.290 nan 0.000 0.467 56 V N 0.316 120.257 119.914 0.044 0.000 3.604 56 V HA 0.431 4.567 4.120 0.027 0.000 0.277 56 V C 0.138 176.199 176.094 -0.056 0.000 1.399 56 V CA 0.193 62.521 62.300 0.047 0.000 1.034 56 V CB 0.220 32.114 31.823 0.118 0.000 0.824 56 V HN 0.818 nan 8.190 nan 0.000 0.439 57 K N -0.080 120.212 120.400 -0.180 0.000 2.572 57 K HA 0.646 4.982 4.320 0.027 0.000 0.263 57 K C -1.081 175.296 176.600 -0.371 0.000 0.932 57 K CA 0.438 56.434 56.287 -0.484 0.000 0.838 57 K CB 2.078 33.914 32.500 -1.107 0.000 1.366 57 K HN 0.232 nan 8.250 nan 0.000 0.425 58 T N 2.340 116.615 114.554 -0.465 0.000 2.883 58 T HA 0.511 4.878 4.350 0.027 0.000 0.301 58 T C -0.950 173.373 174.700 -0.629 0.000 1.158 58 T CA -0.293 61.611 62.100 -0.327 0.000 1.007 58 T CB 0.563 69.361 68.868 -0.118 0.000 1.186 58 T HN 0.489 nan 8.240 nan 0.000 0.499 59 Y N 1.236 121.352 120.300 -0.306 0.000 2.584 59 Y HA 0.441 5.007 4.550 0.027 0.000 0.254 59 Y C -0.337 175.023 175.900 -0.900 0.000 1.177 59 Y CA -0.548 57.203 58.100 -0.582 0.000 1.216 59 Y CB 0.384 38.450 38.460 -0.657 0.000 1.172 59 Y HN 0.506 nan 8.280 nan 0.000 0.529 60 Y N -3.214 116.922 120.300 -0.272 0.000 2.753 60 Y HA 0.244 4.810 4.550 0.027 0.000 0.324 60 Y C 0.540 176.111 175.900 -0.550 0.000 1.147 60 Y CA -1.860 55.871 58.100 -0.615 0.000 1.173 60 Y CB 0.183 38.376 38.460 -0.445 0.000 1.361 60 Y HN -0.096 nan 8.280 nan 0.000 0.545 61 Y N -0.982 119.419 120.300 0.169 0.000 2.497 61 Y HA 0.088 4.654 4.550 0.027 0.000 0.292 61 Y C 1.111 177.039 175.900 0.047 0.000 1.137 61 Y CA 0.682 58.825 58.100 0.071 0.000 1.285 61 Y CB 0.052 38.549 38.460 0.061 0.000 0.991 61 Y HN 0.279 nan 8.280 nan 0.000 0.556 62 S N -0.820 114.947 115.700 0.111 0.000 2.588 62 S HA 0.356 4.842 4.470 0.027 0.000 0.275 62 S C 0.656 175.272 174.600 0.026 0.000 1.130 62 S CA -0.293 57.944 58.200 0.062 0.000 0.855 62 S CB 1.218 64.459 63.200 0.069 0.000 1.116 62 S HN 0.143 nan 8.310 nan 0.000 0.472 63 S N 0.836 116.537 115.700 0.002 0.000 2.575 63 S HA 0.106 4.592 4.470 0.027 0.000 0.215 63 S C 0.756 175.351 174.600 -0.009 0.000 0.966 63 S CA -0.010 58.183 58.200 -0.012 0.000 0.911 63 S CB -0.418 62.763 63.200 -0.032 0.000 0.780 63 S HN 0.931 nan 8.310 nan 0.000 0.514 64 R N 1.291 121.788 120.500 -0.005 0.000 2.537 64 R HA 0.265 4.621 4.340 0.027 0.000 0.280 64 R C -0.615 175.664 176.300 -0.034 0.000 1.058 64 R CA -0.114 55.977 56.100 -0.013 0.000 1.057 64 R CB -0.837 29.460 30.300 -0.005 0.000 0.973 64 R HN 0.354 nan 8.270 nan 0.000 0.438 65 D N 1.794 122.165 120.400 -0.048 0.000 2.402 65 D HA 0.213 4.869 4.640 0.027 0.000 0.235 65 D C 1.099 177.339 176.300 -0.100 0.000 1.226 65 D CA 0.232 54.182 54.000 -0.084 0.000 0.918 65 D CB 0.487 41.226 40.800 -0.101 0.000 1.043 65 D HN 0.804 nan 8.370 nan 0.000 0.506 66 G N 3.542 112.286 108.800 -0.092 0.000 3.233 66 G HA2 -0.133 3.844 3.960 0.027 0.000 0.227 66 G HA3 -0.133 3.844 3.960 0.027 0.000 0.227 66 G C 1.072 175.916 174.900 -0.092 0.000 1.175 66 G CA -0.281 44.773 45.100 -0.076 0.000 0.781 66 G HN 0.486 nan 8.290 nan 0.000 0.542 67 N N -0.072 118.539 118.700 -0.149 0.000 2.684 67 N HA 0.155 4.911 4.740 0.027 0.000 0.220 67 N C 1.716 177.000 175.510 -0.378 0.000 1.037 67 N CA 1.574 54.536 53.050 -0.147 0.000 0.975 67 N CB 0.573 38.995 38.487 -0.108 0.000 1.426 67 N HN 0.293 nan 8.380 nan 0.000 0.450 68 G N -0.045 108.375 108.800 -0.633 0.000 2.352 68 G HA2 -0.264 3.713 3.960 0.027 0.000 0.204 68 G HA3 -0.264 3.713 3.960 0.027 0.000 0.204 68 G C 0.914 175.203 174.900 -1.018 0.000 1.004 68 G CA 0.631 44.839 45.100 -1.487 0.000 0.648 68 G HN 0.582 nan 8.290 nan 0.000 0.491 69 H N 0.852 119.606 119.070 -0.527 0.000 2.319 69 H HA 0.048 4.621 4.556 0.028 0.000 0.299 69 H C 2.689 177.987 175.328 -0.050 0.000 1.092 69 H CA 3.315 59.290 56.048 -0.122 0.000 1.302 69 H CB -0.498 29.245 29.762 -0.031 0.000 1.373 69 H HN 0.469 nan 8.280 nan 0.000 0.497 70 G N -1.376 107.434 108.800 0.017 0.000 2.422 70 G HA2 -0.249 3.727 3.960 0.027 0.000 0.218 70 G HA3 -0.249 3.727 3.960 0.027 0.000 0.218 70 G C 1.748 176.626 174.900 -0.037 0.000 1.146 70 G CA 1.162 46.263 45.100 0.002 0.000 0.769 70 G HN 0.461 nan 8.290 nan 0.000 0.547 71 T N -0.350 114.163 114.554 -0.068 0.000 2.788 71 T HA -0.105 4.261 4.350 0.027 0.000 0.268 71 T C 2.010 176.762 174.700 0.088 0.000 1.044 71 T CA 1.177 63.293 62.100 0.026 0.000 1.139 71 T CB -0.347 68.507 68.868 -0.024 0.000 0.867 71 T HN 0.390 nan 8.240 nan 0.000 0.454 72 H N 0.265 119.308 119.070 -0.045 0.000 2.321 72 H HA -0.084 4.487 4.556 0.025 0.000 0.300 72 H C 2.399 177.698 175.328 -0.048 0.000 1.087 72 H CA 1.638 57.701 56.048 0.024 0.000 1.319 72 H CB -0.462 29.399 29.762 0.166 0.000 1.379 72 H HN 0.347 nan 8.280 nan 0.000 0.501 73 C N 0.968 120.288 119.300 0.033 0.000 2.413 73 C HA -0.097 4.379 4.460 0.027 0.000 0.276 73 C C 3.236 178.199 174.990 -0.045 0.000 1.236 73 C CA 1.037 60.034 59.018 -0.035 0.000 1.735 73 C CB -1.277 26.416 27.740 -0.079 0.000 2.031 73 C HN 0.697 nan 8.230 nan 0.000 0.474 74 A N 0.815 123.627 122.820 -0.013 0.000 1.940 74 A HA 0.022 4.358 4.320 0.027 0.000 0.219 74 A C 2.398 180.062 177.584 0.133 0.000 1.176 74 A CA 2.133 54.166 52.037 -0.008 0.000 0.631 74 A CB -1.220 17.700 19.000 -0.133 0.000 0.814 74 A HN 0.577 nan 8.150 nan 0.000 0.446 75 G N -1.247 107.648 108.800 0.158 0.000 2.422 75 G HA2 -0.152 3.824 3.960 0.027 0.000 0.218 75 G HA3 -0.152 3.824 3.960 0.027 0.000 0.218 75 G C 1.539 176.377 174.900 -0.103 0.000 1.146 75 G CA 1.614 46.730 45.100 0.025 0.000 0.769 75 G HN 0.439 nan 8.290 nan 0.000 0.547 76 T N 0.672 115.105 114.554 -0.201 0.000 2.904 76 T HA -0.044 4.322 4.350 0.027 0.000 0.267 76 T C 2.563 177.090 174.700 -0.288 0.000 1.059 76 T CA 0.986 62.891 62.100 -0.326 0.000 1.137 76 T CB -0.077 68.537 68.868 -0.425 0.000 0.879 76 T HN 0.080 nan 8.240 nan 0.000 0.467 77 V N 0.708 120.521 119.914 -0.168 0.000 2.270 77 V HA 0.044 4.180 4.120 0.027 0.000 0.245 77 V C 2.302 178.331 176.094 -0.108 0.000 1.043 77 V CA 2.003 64.227 62.300 -0.127 0.000 1.014 77 V CB -0.599 31.174 31.823 -0.084 0.000 0.645 77 V HN 0.605 nan 8.190 nan 0.000 0.447 78 G N -0.725 108.043 108.800 -0.053 0.000 4.399 78 G HA2 0.176 4.152 3.960 0.027 0.000 0.268 78 G HA3 0.176 4.152 3.960 0.027 0.000 0.268 78 G C 0.277 175.198 174.900 0.035 0.000 1.038 78 G CA 0.596 45.680 45.100 -0.027 0.000 0.811 78 G HN 0.536 nan 8.290 nan 0.000 0.408 79 S N -0.393 115.321 115.700 0.024 0.000 2.584 79 S HA 0.289 4.775 4.470 0.027 0.000 0.270 79 S C 1.410 175.924 174.600 -0.144 0.000 1.346 79 S CA -0.255 57.893 58.200 -0.088 0.000 1.018 79 S CB 2.085 65.129 63.200 -0.260 0.000 0.899 79 S HN 0.270 nan 8.310 nan 0.000 0.542 80 R N 0.553 120.954 120.500 -0.164 0.000 2.081 80 R HA -0.102 4.254 4.340 0.027 0.000 0.235 80 R C 1.673 177.827 176.300 -0.244 0.000 1.131 80 R CA 2.073 58.078 56.100 -0.159 0.000 0.960 80 R CB -0.873 29.356 30.300 -0.118 0.000 0.856 80 R HN 0.857 nan 8.270 nan 0.000 0.436 81 T N -0.989 113.311 114.554 -0.423 0.000 2.983 81 T HA 0.008 4.374 4.350 0.027 0.000 0.250 81 T C 0.734 174.996 174.700 -0.730 0.000 1.037 81 T CA 0.780 62.477 62.100 -0.672 0.000 1.142 81 T CB -0.020 68.189 68.868 -1.099 0.000 0.876 81 T HN 0.283 nan 8.240 nan 0.000 0.455 82 Y N 1.242 121.419 120.300 -0.206 0.000 2.458 82 Y HA 0.520 5.082 4.550 0.021 0.000 0.256 82 Y C 1.400 177.117 175.900 -0.304 0.000 1.159 82 Y CA -1.221 56.727 58.100 -0.253 0.000 1.261 82 Y CB 0.041 38.330 38.460 -0.285 0.000 1.119 82 Y HN 0.122 nan 8.280 nan 0.000 0.524 83 G N -0.511 108.169 108.800 -0.200 0.000 2.410 83 G HA2 0.411 4.387 3.960 0.027 0.000 0.330 83 G HA3 0.411 4.387 3.960 0.027 0.000 0.330 83 G C 0.545 175.280 174.900 -0.276 0.000 1.142 83 G CA -0.395 44.572 45.100 -0.221 0.000 0.902 83 G HN 0.009 nan 8.290 nan 0.000 0.491 84 V N 1.373 121.115 119.914 -0.288 0.000 2.323 84 V HA 0.081 4.217 4.120 0.027 0.000 0.244 84 V C 1.905 177.911 176.094 -0.147 0.000 1.041 84 V CA 2.014 64.160 62.300 -0.258 0.000 1.025 84 V CB -0.354 31.338 31.823 -0.218 0.000 0.656 84 V HN 0.819 nan 8.190 nan 0.000 0.451 85 A N -0.266 122.489 122.820 -0.108 0.000 2.654 85 A HA 0.411 4.747 4.320 0.027 0.000 0.345 85 A C 0.838 178.380 177.584 -0.069 0.000 1.368 85 A CA -0.448 51.566 52.037 -0.038 0.000 0.895 85 A CB 0.144 19.155 19.000 0.018 0.000 1.143 85 A HN 0.395 nan 8.150 nan 0.000 0.490 86 K N 0.353 120.686 120.400 -0.112 0.000 2.525 86 K HA -0.010 4.326 4.320 0.027 0.000 0.192 86 K C 0.422 176.998 176.600 -0.041 0.000 1.029 86 K CA 0.870 57.098 56.287 -0.099 0.000 1.029 86 K CB 0.155 32.566 32.500 -0.149 0.000 0.814 86 K HN 0.410 nan 8.250 nan 0.000 0.503 87 K N -0.196 120.190 120.400 -0.023 0.000 2.469 87 K HA 0.084 4.420 4.320 0.027 0.000 0.204 87 K C -0.001 176.574 176.600 -0.042 0.000 1.047 87 K CA -0.039 56.238 56.287 -0.018 0.000 1.072 87 K CB 1.382 33.884 32.500 0.003 0.000 0.863 87 K HN -0.096 nan 8.250 nan 0.000 0.530 88 T N 0.991 115.510 114.554 -0.059 0.000 2.813 88 T HA 0.097 4.464 4.350 0.027 0.000 0.297 88 T C -0.260 174.338 174.700 -0.170 0.000 1.036 88 T CA -0.220 61.817 62.100 -0.104 0.000 1.044 88 T CB 0.490 69.295 68.868 -0.105 0.000 0.993 88 T HN -0.004 nan 8.240 nan 0.000 0.535 89 Q N 2.543 122.180 119.800 -0.272 0.000 2.256 89 Q HA 0.422 4.778 4.340 0.027 0.000 0.254 89 Q C -0.686 174.881 176.000 -0.722 0.000 0.916 89 Q CA -0.245 55.286 55.803 -0.454 0.000 0.932 89 Q CB 1.534 29.974 28.738 -0.495 0.000 1.207 89 Q HN 0.553 nan 8.270 nan 0.000 0.426 90 L N 3.257 124.074 121.223 -0.676 0.000 2.322 90 L HA 0.500 4.856 4.340 0.027 0.000 0.281 90 L C -0.842 175.640 176.870 -0.647 0.000 1.014 90 L CA -0.580 53.886 54.840 -0.624 0.000 0.815 90 L CB 0.728 42.519 42.059 -0.447 0.000 1.247 90 L HN 0.389 nan 8.230 nan 0.000 0.421 91 F N 0.916 120.673 119.950 -0.322 0.000 2.477 91 F HA 0.568 5.112 4.527 0.028 0.000 0.335 91 F C 0.768 176.491 175.800 -0.128 0.000 1.130 91 F CA -1.208 56.611 58.000 -0.301 0.000 0.948 91 F CB 1.793 40.410 39.000 -0.637 0.000 1.154 91 F HN 0.368 nan 8.300 nan 0.000 0.439 92 G N 1.963 110.828 108.800 0.109 0.000 2.338 92 G HA2 0.543 4.519 3.960 0.027 0.000 0.298 92 G HA3 0.543 4.519 3.960 0.027 0.000 0.298 92 G C -1.368 173.616 174.900 0.140 0.000 1.140 92 G CA -0.544 44.605 45.100 0.082 0.000 0.860 92 G HN 0.452 nan 8.290 nan 0.000 0.470 93 V N 2.805 122.819 119.914 0.167 0.000 2.380 93 V HA 0.302 4.438 4.120 0.027 0.000 0.286 93 V C 0.208 176.383 176.094 0.136 0.000 1.015 93 V CA -0.979 61.410 62.300 0.148 0.000 0.834 93 V CB 1.486 33.464 31.823 0.258 0.000 1.009 93 V HN 0.795 nan 8.190 nan 0.000 0.428 94 K N 3.885 124.349 120.400 0.107 0.000 2.183 94 K HA 0.281 4.617 4.320 0.027 0.000 0.272 94 K C 0.816 177.626 176.600 0.351 0.000 1.113 94 K CA -0.182 56.206 56.287 0.168 0.000 0.949 94 K CB 0.857 33.431 32.500 0.123 0.000 1.365 94 K HN 0.681 nan 8.250 nan 0.000 0.420 95 V N 2.167 122.258 119.914 0.295 0.000 3.590 95 V HA 0.235 4.371 4.120 0.027 0.000 0.265 95 V C 0.300 176.593 176.094 0.331 0.000 1.239 95 V CA -0.045 62.427 62.300 0.287 0.000 1.117 95 V CB -0.365 31.515 31.823 0.095 0.000 0.818 95 V HN 0.413 nan 8.190 nan 0.000 0.451 96 L N 2.468 123.801 121.223 0.184 0.000 2.329 96 L HA 0.567 4.924 4.340 0.027 0.000 0.279 96 L C -0.054 176.613 176.870 -0.338 0.000 1.014 96 L CA -0.848 53.985 54.840 -0.013 0.000 0.814 96 L CB 1.599 43.632 42.059 -0.042 0.000 1.257 96 L HN 0.296 nan 8.230 nan 0.000 0.424 97 D N -0.054 120.001 120.400 -0.575 0.000 2.380 97 D HA -0.017 4.639 4.640 0.027 0.000 0.254 97 D C 0.302 176.386 176.300 -0.360 0.000 1.288 97 D CA -0.377 53.153 54.000 -0.783 0.000 1.008 97 D CB 0.611 41.029 40.800 -0.638 0.000 1.099 97 D HN 0.368 nan 8.370 nan 0.000 0.537 98 D N -1.556 118.684 120.400 -0.267 0.000 2.371 98 D HA -0.052 4.604 4.640 0.027 0.000 0.221 98 D C 0.585 176.823 176.300 -0.104 0.000 0.986 98 D CA 0.540 54.450 54.000 -0.150 0.000 0.899 98 D CB -0.461 40.280 40.800 -0.099 0.000 0.902 98 D HN 0.447 nan 8.370 nan 0.000 0.530 99 N N -0.505 118.129 118.700 -0.111 0.000 2.336 99 N HA 0.143 4.899 4.740 0.027 0.000 0.189 99 N C 1.139 176.592 175.510 -0.095 0.000 1.113 99 N CA 0.385 53.389 53.050 -0.077 0.000 0.858 99 N CB 0.800 39.250 38.487 -0.061 0.000 0.970 99 N HN 0.080 nan 8.380 nan 0.000 0.471 100 G N 0.133 108.854 108.800 -0.132 0.000 2.143 100 G HA2 -0.260 3.716 3.960 0.027 0.000 0.249 100 G HA3 -0.260 3.716 3.960 0.027 0.000 0.249 100 G C -0.131 174.684 174.900 -0.142 0.000 0.981 100 G CA 0.037 45.040 45.100 -0.161 0.000 0.665 100 G HN 0.303 nan 8.290 nan 0.000 0.528 101 S N -0.668 114.962 115.700 -0.116 0.000 2.593 101 S HA 0.870 5.356 4.470 0.027 0.000 0.297 101 S C 0.342 174.917 174.600 -0.042 0.000 1.112 101 S CA 0.011 58.162 58.200 -0.081 0.000 1.043 101 S CB 2.151 65.312 63.200 -0.065 0.000 1.054 101 S HN 1.622 nan 8.310 nan 0.000 0.516 102 G N 1.141 109.932 108.800 -0.015 0.000 2.766 102 G HA2 0.510 4.486 3.960 0.027 0.000 0.297 102 G HA3 0.510 4.486 3.960 0.027 0.000 0.297 102 G C -1.857 173.039 174.900 -0.006 0.000 1.431 102 G CA -0.934 44.197 45.100 0.051 0.000 1.042 102 G HN 0.507 nan 8.290 nan 0.000 0.542 103 Q N 1.060 120.863 119.800 0.006 0.000 2.364 103 Q HA 0.244 4.600 4.340 0.027 0.000 0.267 103 Q C 0.537 176.556 176.000 0.032 0.000 0.999 103 Q CA -0.558 55.228 55.803 -0.030 0.000 0.886 103 Q CB 0.977 29.703 28.738 -0.021 0.000 1.243 103 Q HN 0.559 nan 8.270 nan 0.000 0.415 104 Y N 0.835 121.104 120.300 -0.051 0.000 2.193 104 Y HA -0.265 4.301 4.550 0.027 0.000 0.285 104 Y C 2.427 178.270 175.900 -0.095 0.000 1.166 104 Y CA 1.478 59.538 58.100 -0.066 0.000 1.181 104 Y CB -0.592 37.833 38.460 -0.058 0.000 0.976 104 Y HN 0.790 nan 8.280 nan 0.000 0.520 105 S N -1.111 114.627 115.700 0.063 0.000 2.382 105 S HA -0.172 4.314 4.470 0.027 0.000 0.228 105 S C 2.109 176.626 174.600 -0.138 0.000 1.027 105 S CA 1.903 60.082 58.200 -0.036 0.000 0.991 105 S CB -0.330 62.847 63.200 -0.038 0.000 0.823 105 S HN 0.521 nan 8.310 nan 0.000 0.469 106 T N 2.059 116.503 114.554 -0.184 0.000 2.812 106 T HA 0.130 4.496 4.350 0.027 0.000 0.264 106 T C 1.693 176.147 174.700 -0.410 0.000 1.042 106 T CA 1.245 63.093 62.100 -0.421 0.000 1.140 106 T CB -0.277 68.357 68.868 -0.390 0.000 0.870 106 T HN 0.390 nan 8.240 nan 0.000 0.445 107 I N 0.697 121.174 120.570 -0.155 0.000 2.208 107 I HA -0.152 4.034 4.170 0.027 0.000 0.245 107 I C 2.186 178.245 176.117 -0.095 0.000 1.097 107 I CA 1.321 62.578 61.300 -0.073 0.000 1.363 107 I CB -0.385 37.653 38.000 0.063 0.000 1.051 107 I HN 0.220 nan 8.210 nan 0.000 0.413 108 I N 0.711 121.219 120.570 -0.103 0.000 2.179 108 I HA -0.297 3.889 4.170 0.027 0.000 0.242 108 I C 2.810 178.873 176.117 -0.090 0.000 1.088 108 I CA 1.388 62.629 61.300 -0.099 0.000 1.357 108 I CB -0.473 37.467 38.000 -0.100 0.000 1.051 108 I HN 0.187 nan 8.210 nan 0.000 0.409 109 A N 0.863 123.592 122.820 -0.151 0.000 1.908 109 A HA -0.172 4.164 4.320 0.027 0.000 0.218 109 A C 2.427 180.021 177.584 0.018 0.000 1.181 109 A CA 2.022 53.995 52.037 -0.107 0.000 0.627 109 A CB -1.473 17.384 19.000 -0.239 0.000 0.818 109 A HN 0.484 nan 8.150 nan 0.000 0.445 110 G N -0.879 107.870 108.800 -0.085 0.000 2.422 110 G HA2 -0.206 3.770 3.960 0.027 0.000 0.218 110 G HA3 -0.206 3.770 3.960 0.027 0.000 0.218 110 G C 1.645 176.647 174.900 0.170 0.000 1.146 110 G CA 1.147 46.339 45.100 0.154 0.000 0.769 110 G HN 0.470 nan 8.290 nan 0.000 0.547 111 M N 0.474 120.107 119.600 0.054 0.000 2.099 111 M HA -0.034 4.462 4.480 0.027 0.000 0.262 111 M C 2.086 178.387 176.300 0.001 0.000 1.067 111 M CA 1.345 56.653 55.300 0.014 0.000 1.124 111 M CB -0.312 32.274 32.600 -0.023 0.000 1.353 111 M HN 0.063 nan 8.290 nan 0.000 0.410 112 D N 0.047 120.458 120.400 0.018 0.000 2.178 112 D HA -0.147 4.509 4.640 0.027 0.000 0.201 112 D C 1.659 177.973 176.300 0.022 0.000 0.980 112 D CA 1.079 55.082 54.000 0.005 0.000 0.842 112 D CB -0.325 40.480 40.800 0.009 0.000 0.948 112 D HN 0.297 nan 8.370 nan 0.000 0.472 113 F N 1.484 121.419 119.950 -0.025 0.000 2.095 113 F HA -0.244 4.299 4.527 0.027 0.000 0.298 113 F C 2.168 177.901 175.800 -0.111 0.000 1.104 113 F CA 1.180 59.165 58.000 -0.023 0.000 1.232 113 F CB -0.235 38.800 39.000 0.058 0.000 0.987 113 F HN -0.220 nan 8.300 nan 0.000 0.475 114 V N 0.819 120.609 119.914 -0.207 0.000 2.343 114 V HA -0.314 3.822 4.120 0.027 0.000 0.247 114 V C 2.785 178.571 176.094 -0.513 0.000 1.051 114 V CA 1.734 63.684 62.300 -0.583 0.000 1.036 114 V CB -1.617 29.853 31.823 -0.589 0.000 0.654 114 V HN 0.532 nan 8.190 nan 0.000 0.451 115 A N -0.775 121.867 122.820 -0.297 0.000 1.940 115 A HA -0.250 4.086 4.320 0.027 0.000 0.219 115 A C 2.551 180.006 177.584 -0.215 0.000 1.176 115 A CA 2.411 54.322 52.037 -0.209 0.000 0.631 115 A CB -0.626 18.297 19.000 -0.128 0.000 0.814 115 A HN 0.498 nan 8.150 nan 0.000 0.446 116 S N -0.843 114.697 115.700 -0.265 0.000 2.388 116 S HA -0.133 4.353 4.470 0.027 0.000 0.223 116 S C 1.789 176.194 174.600 -0.325 0.000 1.034 116 S CA 1.356 59.407 58.200 -0.249 0.000 0.963 116 S CB -0.393 62.677 63.200 -0.217 0.000 0.827 116 S HN 0.612 nan 8.310 nan 0.000 0.481 117 D N 1.389 121.450 120.400 -0.566 0.000 2.221 117 D HA -0.161 4.496 4.640 0.027 0.000 0.204 117 D C 2.015 178.167 176.300 -0.246 0.000 0.982 117 D CA 1.407 55.068 54.000 -0.565 0.000 0.857 117 D CB -0.158 40.023 40.800 -1.033 0.000 0.934 117 D HN 0.683 nan 8.370 nan 0.000 0.475 118 K N -0.172 120.128 120.400 -0.167 0.000 2.211 118 K HA -0.152 4.184 4.320 0.027 0.000 0.204 118 K C 1.315 177.899 176.600 -0.026 0.000 1.047 118 K CA 1.498 57.796 56.287 0.018 0.000 0.935 118 K CB -0.437 32.089 32.500 0.044 0.000 0.728 118 K HN 0.168 nan 8.250 nan 0.000 0.452 119 N N 0.598 119.250 118.700 -0.080 0.000 2.550 119 N HA -0.025 4.731 4.740 0.027 0.000 0.186 119 N C 0.563 176.033 175.510 -0.065 0.000 1.110 119 N CA 0.394 53.406 53.050 -0.063 0.000 0.912 119 N CB 0.091 38.535 38.487 -0.071 0.000 0.968 119 N HN 0.261 nan 8.380 nan 0.000 0.448 120 N N 0.214 118.859 118.700 -0.092 0.000 2.203 120 N HA 0.107 4.863 4.740 0.027 0.000 0.207 120 N C -0.523 174.927 175.510 -0.099 0.000 1.130 120 N CA 0.232 53.226 53.050 -0.093 0.000 0.861 120 N CB 0.545 38.962 38.487 -0.116 0.000 1.005 120 N HN 0.103 nan 8.380 nan 0.000 0.507 121 R N 0.335 120.790 120.500 -0.076 0.000 2.854 121 R HA 0.352 4.708 4.340 0.027 0.000 0.271 121 R C -0.671 175.653 176.300 0.040 0.000 0.996 121 R CA -0.722 55.351 56.100 -0.046 0.000 0.961 121 R CB 0.530 30.771 30.300 -0.098 0.000 1.182 121 R HN -0.116 nan 8.270 nan 0.000 0.479 122 N N 0.130 118.879 118.700 0.081 0.000 2.462 122 N HA 0.233 4.989 4.740 0.027 0.000 0.242 122 N C -1.096 174.467 175.510 0.089 0.000 1.010 122 N CA -0.068 53.023 53.050 0.069 0.000 0.939 122 N CB 0.450 38.966 38.487 0.049 0.000 1.127 122 N HN 0.439 nan 8.380 nan 0.000 0.509 123 c N 4.736 123.380 118.600 0.073 0.000 3.471 123 c HA 0.265 4.851 4.570 0.027 0.000 0.191 123 c C -1.080 173.031 174.090 0.035 0.000 1.480 123 c CA -0.921 55.447 56.329 0.065 0.000 1.281 123 c CB 0.572 43.149 42.510 0.112 0.000 1.898 123 c HN 0.620 nan 8.230 nan 0.000 0.533 124 P HA -0.141 nan 4.420 nan 0.000 0.219 124 P C 1.259 178.557 177.300 -0.003 0.000 1.146 124 P CA 1.512 64.616 63.100 0.006 0.000 0.808 124 P CB 0.275 31.975 31.700 0.000 0.000 0.779 125 K N -0.667 119.728 120.400 -0.008 0.000 2.400 125 K HA 0.300 4.636 4.320 0.027 0.000 0.194 125 K C 1.333 177.925 176.600 -0.014 0.000 1.033 125 K CA 0.596 56.871 56.287 -0.021 0.000 1.021 125 K CB 0.178 32.657 32.500 -0.035 0.000 0.808 125 K HN 0.285 nan 8.250 nan 0.000 0.505 126 G N -0.129 108.675 108.800 0.007 0.000 2.347 126 G HA2 -0.004 3.973 3.960 0.027 0.000 0.477 126 G HA3 -0.004 3.973 3.960 0.027 0.000 0.477 126 G C -1.629 173.300 174.900 0.048 0.000 1.349 126 G CA -0.932 44.181 45.100 0.021 0.000 1.000 126 G HN -0.125 nan 8.290 nan 0.000 0.605 127 V N -0.323 119.633 119.914 0.071 0.000 2.656 127 V HA 0.797 4.933 4.120 0.027 0.000 0.307 127 V C 0.095 176.259 176.094 0.117 0.000 1.051 127 V CA -0.762 61.616 62.300 0.130 0.000 0.893 127 V CB 1.654 33.585 31.823 0.180 0.000 0.999 127 V HN 1.020 nan 8.190 nan 0.000 0.426 128 V N 2.410 122.412 119.914 0.147 0.000 2.914 128 V HA 0.946 5.082 4.120 0.027 0.000 0.314 128 V C -0.028 176.179 176.094 0.188 0.000 1.084 128 V CA -0.614 61.759 62.300 0.122 0.000 0.963 128 V CB 2.098 33.968 31.823 0.078 0.000 1.025 128 V HN 1.065 nan 8.190 nan 0.000 0.432 129 A N 1.779 124.681 122.820 0.137 0.000 2.356 129 A HA 0.807 5.143 4.320 0.027 0.000 0.310 129 A C -0.519 177.127 177.584 0.103 0.000 1.075 129 A CA -0.498 51.630 52.037 0.152 0.000 0.746 129 A CB 1.868 20.924 19.000 0.093 0.000 1.221 129 A HN 0.720 nan 8.150 nan 0.000 0.443 130 S N 1.896 117.660 115.700 0.108 0.000 2.474 130 S HA 0.626 5.112 4.470 0.027 0.000 0.321 130 S C -0.907 173.745 174.600 0.086 0.000 1.080 130 S CA -0.388 57.859 58.200 0.079 0.000 1.106 130 S CB -0.035 63.200 63.200 0.057 0.000 0.984 130 S HN 0.568 nan 8.310 nan 0.000 0.464 131 L N 4.648 125.918 121.223 0.077 0.000 2.387 131 L HA 0.374 4.730 4.340 0.027 0.000 0.259 131 L C 0.068 176.993 176.870 0.092 0.000 1.050 131 L CA -0.292 54.598 54.840 0.083 0.000 0.922 131 L CB 1.363 43.460 42.059 0.063 0.000 1.280 131 L HN 0.531 nan 8.230 nan 0.000 0.449 132 S N 4.506 120.279 115.700 0.121 0.000 3.965 132 S HA 0.494 4.981 4.470 0.027 0.000 0.195 132 S C -0.274 174.440 174.600 0.190 0.000 1.449 132 S CA -0.408 57.889 58.200 0.163 0.000 0.965 132 S CB -0.557 62.753 63.200 0.183 0.000 1.459 132 S HN 0.412 nan 8.310 nan 0.000 0.476 133 L N -1.999 119.292 121.223 0.114 0.000 2.892 133 L HA 1.079 5.435 4.340 0.027 0.000 0.269 133 L C -0.383 176.539 176.870 0.085 0.000 1.058 133 L CA -0.796 54.093 54.840 0.080 0.000 0.923 133 L CB 0.703 42.809 42.059 0.078 0.000 1.518 133 L HN 0.239 nan 8.230 nan 0.000 0.402 134 G N -2.286 106.576 108.800 0.103 0.000 2.328 134 G HA2 0.665 4.641 3.960 0.027 0.000 0.299 134 G HA3 0.665 4.641 3.960 0.027 0.000 0.299 134 G C -1.058 173.960 174.900 0.196 0.000 1.435 134 G CA 0.242 45.442 45.100 0.165 0.000 0.865 134 G HN 1.536 nan 8.290 nan 0.000 0.601 135 G N -1.484 107.512 108.800 0.326 0.000 2.753 135 G HA2 0.839 4.815 3.960 0.027 0.000 0.303 135 G HA3 0.839 4.815 3.960 0.027 0.000 0.303 135 G C 0.376 175.518 174.900 0.404 0.000 1.242 135 G CA 0.491 45.766 45.100 0.290 0.000 0.810 135 G HN 1.699 nan 8.290 nan 0.000 0.515 136 G N -1.453 107.506 108.800 0.265 0.000 2.664 136 G HA2 0.394 4.370 3.960 0.027 0.000 0.242 136 G HA3 0.394 4.370 3.960 0.027 0.000 0.242 136 G C -0.278 174.727 174.900 0.176 0.000 1.225 136 G CA -0.148 45.032 45.100 0.134 0.000 0.849 136 G HN 0.755 nan 8.290 nan 0.000 0.581 137 Y N 0.571 120.848 120.300 -0.037 0.000 2.810 137 Y HA 0.292 4.857 4.550 0.027 0.000 0.332 137 Y C 0.637 176.545 175.900 0.014 0.000 1.243 137 Y CA 1.000 59.086 58.100 -0.024 0.000 1.537 137 Y CB 0.538 38.956 38.460 -0.070 0.000 1.265 137 Y HN 0.465 nan 8.280 nan 0.000 0.572 138 S N 3.857 119.070 115.700 -0.812 0.000 2.720 138 S HA 0.265 4.751 4.470 0.027 0.000 0.278 138 S C 0.480 174.603 174.600 -0.795 0.000 1.172 138 S CA -0.217 57.623 58.200 -0.600 0.000 1.019 138 S CB 0.625 63.549 63.200 -0.460 0.000 1.049 138 S HN 0.899 nan 8.310 nan 0.000 0.483 139 S N 3.831 119.217 115.700 -0.524 0.000 2.399 139 S HA -0.084 4.402 4.470 0.027 0.000 0.231 139 S C 1.745 176.208 174.600 -0.229 0.000 1.022 139 S CA 1.580 59.605 58.200 -0.291 0.000 0.983 139 S CB -0.590 62.594 63.200 -0.027 0.000 0.803 139 S HN 0.602 nan 8.310 nan 0.000 0.480 140 S N 1.259 116.829 115.700 -0.218 0.000 2.383 140 S HA 0.026 4.512 4.470 0.027 0.000 0.227 140 S C 1.946 176.401 174.600 -0.242 0.000 1.026 140 S CA 1.098 59.189 58.200 -0.182 0.000 0.981 140 S CB -0.496 62.620 63.200 -0.139 0.000 0.818 140 S HN 0.435 nan 8.310 nan 0.000 0.472 141 V N 2.808 122.491 119.914 -0.385 0.000 2.358 141 V HA -0.153 3.983 4.120 0.027 0.000 0.246 141 V C 2.089 178.008 176.094 -0.291 0.000 1.047 141 V CA 1.568 63.610 62.300 -0.430 0.000 1.035 141 V CB -0.841 30.516 31.823 -0.776 0.000 0.658 141 V HN 0.382 nan 8.190 nan 0.000 0.452 142 N N 0.055 118.576 118.700 -0.299 0.000 2.104 142 N HA -0.160 4.596 4.740 0.027 0.000 0.190 142 N C 2.132 177.568 175.510 -0.124 0.000 1.024 142 N CA 1.805 54.742 53.050 -0.189 0.000 0.853 142 N CB -0.581 37.795 38.487 -0.185 0.000 1.008 142 N HN 0.419 nan 8.380 nan 0.000 0.424 143 S N -0.014 115.611 115.700 -0.125 0.000 2.382 143 S HA -0.013 4.473 4.470 0.027 0.000 0.228 143 S C 1.923 176.477 174.600 -0.077 0.000 1.027 143 S CA 1.199 59.349 58.200 -0.082 0.000 0.991 143 S CB -0.289 62.866 63.200 -0.075 0.000 0.823 143 S HN 0.395 nan 8.310 nan 0.000 0.469 144 A N 1.359 124.120 122.820 -0.098 0.000 1.902 144 A HA 0.180 4.516 4.320 0.027 0.000 0.217 144 A C 2.475 180.018 177.584 -0.068 0.000 1.181 144 A CA 1.869 53.856 52.037 -0.083 0.000 0.623 144 A CB -1.407 17.534 19.000 -0.098 0.000 0.818 144 A HN 0.754 nan 8.150 nan 0.000 0.443 145 A N -0.150 122.625 122.820 -0.075 0.000 1.902 145 A HA 0.148 4.484 4.320 0.027 0.000 0.217 145 A C 2.501 180.062 177.584 -0.038 0.000 1.181 145 A CA 2.124 54.130 52.037 -0.052 0.000 0.623 145 A CB -1.006 17.963 19.000 -0.051 0.000 0.818 145 A HN 1.073 nan 8.150 nan 0.000 0.443 146 A N -0.235 122.561 122.820 -0.040 0.000 1.902 146 A HA -0.167 4.169 4.320 0.027 0.000 0.217 146 A C 2.254 179.821 177.584 -0.028 0.000 1.181 146 A CA 1.510 53.531 52.037 -0.027 0.000 0.623 146 A CB -0.460 18.525 19.000 -0.025 0.000 0.818 146 A HN 0.557 nan 8.150 nan 0.000 0.443 147 R N -1.236 119.243 120.500 -0.036 0.000 2.081 147 R HA -0.107 4.249 4.340 0.027 0.000 0.235 147 R C 2.125 178.402 176.300 -0.040 0.000 1.131 147 R CA 1.393 57.471 56.100 -0.036 0.000 0.960 147 R CB -0.628 29.647 30.300 -0.041 0.000 0.856 147 R HN 0.481 nan 8.270 nan 0.000 0.436 148 L N 1.501 122.697 121.223 -0.045 0.000 2.012 148 L HA -0.238 4.118 4.340 0.027 0.000 0.210 148 L C 2.426 179.273 176.870 -0.038 0.000 1.073 148 L CA 1.921 56.729 54.840 -0.053 0.000 0.748 148 L CB -0.682 41.345 42.059 -0.054 0.000 0.891 148 L HN 0.082 nan 8.230 nan 0.000 0.431 149 Q N -0.787 118.998 119.800 -0.024 0.000 2.061 149 Q HA -0.222 4.134 4.340 0.027 0.000 0.204 149 Q C 2.513 178.507 176.000 -0.011 0.000 0.984 149 Q CA 2.389 58.186 55.803 -0.011 0.000 0.846 149 Q CB -0.721 28.016 28.738 -0.003 0.000 0.902 149 Q HN 0.584 nan 8.270 nan 0.000 0.421 150 S N -0.631 115.060 115.700 -0.015 0.000 2.400 150 S HA -0.181 4.306 4.470 0.027 0.000 0.232 150 S C 1.855 176.444 174.600 -0.018 0.000 1.025 150 S CA 1.669 59.860 58.200 -0.014 0.000 0.993 150 S CB -0.656 62.535 63.200 -0.016 0.000 0.808 150 S HN 0.661 nan 8.310 nan 0.000 0.478 151 S N -0.189 115.494 115.700 -0.028 0.000 2.555 151 S HA 0.276 4.762 4.470 0.027 0.000 0.230 151 S C 1.354 175.938 174.600 -0.027 0.000 0.978 151 S CA 1.006 59.185 58.200 -0.034 0.000 0.934 151 S CB -0.458 62.710 63.200 -0.054 0.000 0.766 151 S HN 1.450 nan 8.310 nan 0.000 0.533 152 G N -0.388 108.401 108.800 -0.017 0.000 2.181 152 G HA2 -0.102 3.874 3.960 0.027 0.000 0.152 152 G HA3 -0.102 3.874 3.960 0.027 0.000 0.152 152 G C -0.337 174.565 174.900 0.003 0.000 1.026 152 G CA -0.253 44.844 45.100 -0.006 0.000 0.699 152 G HN 0.694 nan 8.290 nan 0.000 0.497 153 V N 1.879 121.793 119.914 0.000 0.000 2.495 153 V HA 0.654 4.790 4.120 0.027 0.000 0.298 153 V C 0.686 176.794 176.094 0.024 0.000 1.031 153 V CA -1.022 61.288 62.300 0.016 0.000 0.871 153 V CB 1.829 33.646 31.823 -0.009 0.000 0.988 153 V HN 0.427 nan 8.190 nan 0.000 0.432 154 M N 5.865 125.489 119.600 0.040 0.000 2.350 154 M HA 0.275 4.771 4.480 0.027 0.000 0.338 154 M C -0.943 175.385 176.300 0.046 0.000 1.559 154 M CA 0.273 55.598 55.300 0.043 0.000 1.217 154 M CB 0.568 33.198 32.600 0.049 0.000 1.808 154 M HN 0.443 nan 8.290 nan 0.000 0.458 155 V N 5.924 125.859 119.914 0.036 0.000 2.364 155 V HA 0.578 4.714 4.120 0.027 0.000 0.272 155 V C 0.308 176.425 176.094 0.038 0.000 1.036 155 V CA -0.778 61.543 62.300 0.034 0.000 0.880 155 V CB 0.779 32.613 31.823 0.017 0.000 0.991 155 V HN 0.902 nan 8.190 nan 0.000 0.460 156 A N 5.478 128.325 122.820 0.046 0.000 2.303 156 A HA 0.878 5.214 4.320 0.027 0.000 0.320 156 A C -0.462 177.148 177.584 0.043 0.000 1.192 156 A CA -0.528 51.536 52.037 0.044 0.000 0.821 156 A CB 1.526 20.557 19.000 0.052 0.000 1.188 156 A HN 1.318 nan 8.150 nan 0.000 0.492 157 V N -0.026 119.908 119.914 0.034 0.000 2.823 157 V HA 0.915 5.051 4.120 0.027 0.000 0.312 157 V C 0.246 176.358 176.094 0.030 0.000 1.072 157 V CA -0.527 61.795 62.300 0.036 0.000 0.937 157 V CB 1.215 33.056 31.823 0.029 0.000 1.013 157 V HN 1.713 nan 8.190 nan 0.000 0.430 158 A N 2.899 125.744 122.820 0.042 0.000 2.477 158 A HA 0.702 5.038 4.320 0.027 0.000 0.246 158 A C 1.468 179.058 177.584 0.010 0.000 1.078 158 A CA 0.246 52.305 52.037 0.037 0.000 0.770 158 A CB 0.692 19.728 19.000 0.061 0.000 1.011 158 A HN 2.144 nan 8.150 nan 0.000 0.494 159 A N 2.103 124.912 122.820 -0.018 0.000 2.014 159 A HA 0.455 4.791 4.320 0.027 0.000 0.218 159 A C 1.472 179.010 177.584 -0.078 0.000 1.163 159 A CA 1.577 53.586 52.037 -0.047 0.000 0.652 159 A CB -0.848 18.096 19.000 -0.093 0.000 0.808 159 A HN 2.840 nan 8.150 nan 0.000 0.449 160 G N -1.591 107.172 108.800 -0.063 0.000 2.539 160 G HA2 0.017 3.994 3.960 0.027 0.000 0.686 160 G HA3 0.017 3.994 3.960 0.027 0.000 0.686 160 G C -0.787 174.076 174.900 -0.062 0.000 1.258 160 G CA -0.240 44.771 45.100 -0.148 0.000 0.846 160 G HN 0.230 nan 8.290 nan 0.000 0.647 161 N N 0.906 119.570 118.700 -0.061 0.000 2.458 161 N HA 0.169 4.926 4.740 0.027 0.000 0.274 161 N C 0.791 176.335 175.510 0.056 0.000 1.242 161 N CA -0.364 52.744 53.050 0.095 0.000 0.904 161 N CB 0.317 38.787 38.487 -0.029 0.000 1.206 161 N HN 0.527 nan 8.380 nan 0.000 0.510 162 N N 0.719 119.388 118.700 -0.052 0.000 2.236 162 N HA 0.001 4.757 4.740 0.027 0.000 0.196 162 N C -0.062 175.484 175.510 0.059 0.000 1.114 162 N CA -0.050 52.983 53.050 -0.028 0.000 0.859 162 N CB 0.327 38.731 38.487 -0.138 0.000 0.982 162 N HN 0.364 nan 8.380 nan 0.000 0.493 163 N N 0.680 119.442 118.700 0.105 0.000 2.714 163 N HA -0.236 4.520 4.740 0.027 0.000 0.252 163 N C -0.843 174.786 175.510 0.199 0.000 1.014 163 N CA 0.206 53.375 53.050 0.199 0.000 0.735 163 N CB -0.522 38.086 38.487 0.203 0.000 0.924 163 N HN 0.340 nan 8.380 nan 0.000 0.540 164 A N 0.127 122.872 122.820 -0.124 0.000 2.564 164 A HA 0.408 4.744 4.320 0.027 0.000 0.288 164 A C -0.987 176.101 177.584 -0.828 0.000 1.164 164 A CA -0.637 51.232 52.037 -0.279 0.000 0.712 164 A CB 1.243 20.269 19.000 0.043 0.000 1.303 164 A HN 0.309 nan 8.150 nan 0.000 0.418 165 D N 0.958 121.048 120.400 -0.515 0.000 2.401 165 D HA 0.337 4.993 4.640 0.027 0.000 0.254 165 D C 1.217 177.495 176.300 -0.037 0.000 1.192 165 D CA 0.741 54.538 54.000 -0.337 0.000 0.885 165 D CB 1.446 42.227 40.800 -0.031 0.000 1.147 165 D HN 0.577 nan 8.370 nan 0.000 0.478 166 A N 5.116 127.917 122.820 -0.031 0.000 2.216 166 A HA -0.155 4.181 4.320 0.027 0.000 0.214 166 A C 2.044 179.748 177.584 0.199 0.000 1.160 166 A CA 0.655 52.784 52.037 0.153 0.000 0.725 166 A CB -0.346 18.680 19.000 0.043 0.000 0.784 166 A HN 0.763 nan 8.150 nan 0.000 0.472 167 R N -0.117 120.447 120.500 0.106 0.000 2.200 167 R HA -0.110 4.246 4.340 0.027 0.000 0.234 167 R C 0.580 176.910 176.300 0.050 0.000 1.127 167 R CA 1.864 58.007 56.100 0.071 0.000 0.989 167 R CB -0.685 29.627 30.300 0.020 0.000 0.869 167 R HN 0.555 nan 8.270 nan 0.000 0.459 168 N N -0.791 117.901 118.700 -0.013 0.000 2.268 168 N HA 0.106 4.862 4.740 0.027 0.000 0.204 168 N C -1.134 174.085 175.510 -0.484 0.000 1.124 168 N CA -0.136 52.762 53.050 -0.254 0.000 0.838 168 N CB 0.341 38.584 38.487 -0.406 0.000 0.994 168 N HN 0.153 nan 8.380 nan 0.000 0.489 169 Y N -0.913 119.473 120.300 0.143 0.000 2.545 169 Y HA 0.522 5.089 4.550 0.028 0.000 0.348 169 Y C -0.185 175.771 175.900 0.093 0.000 1.002 169 Y CA -1.036 57.135 58.100 0.119 0.000 1.039 169 Y CB 1.930 40.431 38.460 0.068 0.000 1.271 169 Y HN -0.273 nan 8.280 nan 0.000 0.467 170 S N 2.382 118.198 115.700 0.192 0.000 2.536 170 S HA 0.340 4.826 4.470 0.027 0.000 0.287 170 S C -2.431 172.189 174.600 0.033 0.000 1.101 170 S CA -1.290 56.914 58.200 0.006 0.000 0.950 170 S CB 2.124 65.174 63.200 -0.249 0.000 1.056 170 S HN 0.480 nan 8.310 nan 0.000 0.481 171 P HA 0.150 nan 4.420 nan 0.000 0.249 171 P C 0.978 178.286 177.300 0.014 0.000 1.241 171 P CA 0.107 63.182 63.100 -0.043 0.000 0.781 171 P CB -0.150 31.521 31.700 -0.049 0.000 1.088 172 A N 1.769 124.626 122.820 0.061 0.000 1.958 172 A HA -0.219 4.118 4.320 0.027 0.000 0.221 172 A C 2.303 179.931 177.584 0.073 0.000 1.178 172 A CA 2.517 54.594 52.037 0.067 0.000 0.642 172 A CB -1.487 17.569 19.000 0.093 0.000 0.816 172 A HN 0.427 nan 8.150 nan 0.000 0.453 173 S N -0.573 115.191 115.700 0.106 0.000 2.603 173 S HA 0.082 4.568 4.470 0.027 0.000 0.220 173 S C 0.572 175.231 174.600 0.098 0.000 0.967 173 S CA 0.506 58.783 58.200 0.128 0.000 0.920 173 S CB -0.213 63.124 63.200 0.228 0.000 0.773 173 S HN 0.505 nan 8.310 nan 0.000 0.529 174 E N 3.173 123.404 120.200 0.052 0.000 2.328 174 E HA 0.230 4.596 4.350 0.027 0.000 0.265 174 E C -1.871 174.749 176.600 0.033 0.000 1.057 174 E CA -2.315 54.104 56.400 0.031 0.000 0.916 174 E CB 0.839 30.535 29.700 -0.007 0.000 0.993 174 E HN 0.104 nan 8.360 nan 0.000 0.446 175 P HA -0.130 nan 4.420 nan 0.000 0.218 175 P C 0.796 178.111 177.300 0.026 0.000 1.149 175 P CA 1.353 64.472 63.100 0.033 0.000 0.817 175 P CB 0.171 31.891 31.700 0.033 0.000 0.785 176 S N -1.667 114.045 115.700 0.020 0.000 2.562 176 S HA 0.078 4.565 4.470 0.027 0.000 0.221 176 S C 0.865 175.476 174.600 0.017 0.000 0.975 176 S CA -0.024 58.187 58.200 0.017 0.000 0.918 176 S CB -1.297 61.910 63.200 0.011 0.000 0.772 176 S HN 0.057 nan 8.310 nan 0.000 0.531 177 V N -1.878 118.046 119.914 0.016 0.000 3.211 177 V HA 0.609 4.745 4.120 0.027 0.000 0.319 177 V C 0.188 176.295 176.094 0.023 0.000 1.096 177 V CA -1.460 60.851 62.300 0.018 0.000 1.029 177 V CB 0.912 32.741 31.823 0.011 0.000 1.137 177 V HN 0.258 nan 8.190 nan 0.000 0.453 178 c N 2.261 120.876 118.600 0.026 0.000 2.225 178 c HA 0.624 5.210 4.570 0.027 0.000 0.328 178 c C 0.713 174.811 174.090 0.014 0.000 1.187 178 c CA 0.103 56.449 56.329 0.027 0.000 1.665 178 c CB -0.989 41.546 42.510 0.040 0.000 2.253 178 c HN 1.012 nan 8.230 nan 0.000 0.497 179 T N 5.306 119.859 114.554 -0.001 0.000 2.743 179 T HA 0.405 4.771 4.350 0.027 0.000 0.293 179 T C -0.214 174.442 174.700 -0.074 0.000 0.945 179 T CA -0.202 61.885 62.100 -0.023 0.000 1.030 179 T CB 0.895 69.753 68.868 -0.016 0.000 0.912 179 T HN 0.481 nan 8.240 nan 0.000 0.483 180 V N 3.467 123.333 119.914 -0.080 0.000 2.357 180 V HA 0.648 4.784 4.120 0.027 0.000 0.284 180 V C 0.865 176.837 176.094 -0.204 0.000 1.018 180 V CA -0.835 61.390 62.300 -0.125 0.000 0.841 180 V CB 1.427 33.235 31.823 -0.026 0.000 0.991 180 V HN 1.001 nan 8.190 nan 0.000 0.437 181 G N 3.036 111.529 108.800 -0.511 0.000 2.547 181 G HA2 0.704 4.680 3.960 0.027 0.000 0.291 181 G HA3 0.704 4.680 3.960 0.027 0.000 0.291 181 G C -0.396 174.446 174.900 -0.096 0.000 1.211 181 G CA -0.158 44.605 45.100 -0.563 0.000 0.950 181 G HN 1.074 nan 8.290 nan 0.000 0.504 182 A N -0.192 122.756 122.820 0.214 0.000 2.350 182 A HA 0.805 5.141 4.320 0.027 0.000 0.324 182 A C 0.237 178.014 177.584 0.320 0.000 1.118 182 A CA -0.118 52.089 52.037 0.283 0.000 0.783 182 A CB 1.409 20.574 19.000 0.275 0.000 1.236 182 A HN 1.609 nan 8.150 nan 0.000 0.457 183 S N 0.828 116.687 115.700 0.265 0.000 2.638 183 S HA 0.790 5.277 4.470 0.027 0.000 0.302 183 S C -0.775 173.967 174.600 0.237 0.000 1.096 183 S CA -0.458 57.844 58.200 0.169 0.000 0.953 183 S CB 1.599 64.886 63.200 0.145 0.000 1.107 183 S HN 0.856 nan 8.310 nan 0.000 0.503 184 D N -0.508 119.942 120.400 0.083 0.000 2.494 184 D HA 0.320 4.976 4.640 0.027 0.000 0.259 184 D C 0.895 176.852 176.300 -0.570 0.000 1.109 184 D CA -1.117 52.836 54.000 -0.078 0.000 1.040 184 D CB 0.667 41.418 40.800 -0.082 0.000 1.175 184 D HN 0.545 nan 8.370 nan 0.000 0.584 185 R N -0.685 119.006 120.500 -1.349 0.000 2.285 185 R HA -0.107 4.249 4.340 0.027 0.000 0.213 185 R C 0.096 175.776 176.300 -1.033 0.000 1.068 185 R CA 0.783 55.792 56.100 -1.819 0.000 1.004 185 R CB -0.236 28.797 30.300 -2.112 0.000 0.873 185 R HN 0.548 nan 8.270 nan 0.000 0.467 186 Y N 0.656 120.729 120.300 -0.379 0.000 2.571 186 Y HA 0.217 4.775 4.550 0.014 0.000 0.275 186 Y C -0.195 175.614 175.900 -0.153 0.000 1.179 186 Y CA -0.661 57.310 58.100 -0.215 0.000 1.242 186 Y CB 0.416 38.770 38.460 -0.177 0.000 1.126 186 Y HN 0.075 nan 8.280 nan 0.000 0.524 187 D N 0.373 120.730 120.400 -0.071 0.000 2.945 187 D HA -0.212 4.444 4.640 0.027 0.000 0.225 187 D C -0.166 176.098 176.300 -0.060 0.000 1.158 187 D CA 0.587 54.560 54.000 -0.045 0.000 0.805 187 D CB -0.900 39.880 40.800 -0.033 0.000 1.098 187 D HN 0.415 nan 8.370 nan 0.000 0.426 188 R N 0.321 120.791 120.500 -0.051 0.000 2.404 188 R HA 0.408 4.765 4.340 0.027 0.000 0.291 188 R C 0.829 177.065 176.300 -0.107 0.000 1.025 188 R CA -0.820 55.235 56.100 -0.076 0.000 0.991 188 R CB 1.361 31.633 30.300 -0.047 0.000 1.053 188 R HN 0.048 nan 8.270 nan 0.000 0.479 189 R N 1.530 121.936 120.500 -0.156 0.000 2.537 189 R HA -0.026 4.331 4.340 0.027 0.000 0.281 189 R C -0.572 175.651 176.300 -0.128 0.000 0.988 189 R CA 0.317 56.328 56.100 -0.149 0.000 1.077 189 R CB 0.446 30.664 30.300 -0.137 0.000 0.932 189 R HN 0.573 nan 8.270 nan 0.000 0.409 190 S N 2.394 117.990 115.700 -0.174 0.000 2.558 190 S HA -0.074 4.412 4.470 0.027 0.000 0.288 190 S C 1.450 175.747 174.600 -0.505 0.000 1.318 190 S CA 0.075 58.010 58.200 -0.442 0.000 1.056 190 S CB 1.272 63.952 63.200 -0.867 0.000 0.853 190 S HN 0.828 nan 8.310 nan 0.000 0.505 191 S N 2.178 117.646 115.700 -0.387 0.000 2.419 191 S HA -0.155 4.331 4.470 0.027 0.000 0.233 191 S C 1.299 175.858 174.600 -0.068 0.000 1.016 191 S CA 1.103 59.218 58.200 -0.142 0.000 0.974 191 S CB -0.652 62.544 63.200 -0.007 0.000 0.786 191 S HN 0.827 nan 8.310 nan 0.000 0.492 192 F N 1.421 121.428 119.950 0.094 0.000 2.776 192 F HA 0.508 5.050 4.527 0.024 0.000 0.300 192 F C 0.888 176.743 175.800 0.092 0.000 1.116 192 F CA -0.727 57.321 58.000 0.081 0.000 1.375 192 F CB -0.871 38.163 39.000 0.057 0.000 1.109 192 F HN 0.101 nan 8.300 nan 0.000 0.585 193 S N 1.639 117.266 115.700 -0.123 0.000 2.533 193 S HA 0.119 4.606 4.470 0.027 0.000 0.282 193 S C 0.241 174.949 174.600 0.180 0.000 1.304 193 S CA -0.454 57.805 58.200 0.098 0.000 1.063 193 S CB -0.316 62.933 63.200 0.081 0.000 0.881 193 S HN 0.501 nan 8.310 nan 0.000 0.493 194 N N 2.117 120.865 118.700 0.080 0.000 2.326 194 N HA 0.368 5.124 4.740 0.027 0.000 0.239 194 N C -0.638 174.907 175.510 0.058 0.000 1.301 194 N CA 0.229 53.231 53.050 -0.079 0.000 0.909 194 N CB 0.327 38.703 38.487 -0.184 0.000 1.156 194 N HN 0.742 nan 8.380 nan 0.000 0.462 195 Y N -2.873 117.486 120.300 0.098 0.000 2.974 195 Y HA 0.778 5.344 4.550 0.026 0.000 0.310 195 Y C 0.012 175.975 175.900 0.105 0.000 1.551 195 Y CA -0.869 57.310 58.100 0.132 0.000 1.084 195 Y CB 0.654 39.221 38.460 0.177 0.000 1.446 195 Y HN 0.719 nan 8.280 nan 0.000 0.472 196 G N -0.172 108.862 108.800 0.390 0.000 2.423 196 G HA2 0.167 4.143 3.960 0.027 0.000 0.684 196 G HA3 0.167 4.143 3.960 0.027 0.000 0.684 196 G C 0.336 175.328 174.900 0.154 0.000 1.309 196 G CA -0.077 45.172 45.100 0.248 0.000 0.950 196 G HN 1.585 nan 8.290 nan 0.000 0.587 197 S N -1.325 114.445 115.700 0.116 0.000 2.400 197 S HA -0.107 4.379 4.470 0.027 0.000 0.232 197 S C 2.344 176.982 174.600 0.062 0.000 1.025 197 S CA 2.352 60.599 58.200 0.078 0.000 0.993 197 S CB -0.088 63.150 63.200 0.064 0.000 0.808 197 S HN 1.906 nan 8.310 nan 0.000 0.478 198 V N 0.659 120.608 119.914 0.060 0.000 2.970 198 V HA 0.229 4.365 4.120 0.027 0.000 0.260 198 V C 0.608 176.719 176.094 0.027 0.000 1.100 198 V CA 0.418 62.746 62.300 0.046 0.000 1.122 198 V CB -0.718 31.137 31.823 0.055 0.000 0.721 198 V HN 0.406 nan 8.190 nan 0.000 0.483 199 L N 0.995 122.230 121.223 0.020 0.000 2.456 199 L HA 0.173 4.529 4.340 0.027 0.000 0.272 199 L C 1.281 178.148 176.870 -0.006 0.000 1.189 199 L CA 0.969 55.789 54.840 -0.033 0.000 0.846 199 L CB 0.451 42.459 42.059 -0.085 0.000 1.111 199 L HN 0.234 nan 8.230 nan 0.000 0.475 200 D N 1.978 122.362 120.400 -0.027 0.000 2.422 200 D HA 0.243 4.899 4.640 0.027 0.000 0.218 200 D C -0.079 176.241 176.300 0.032 0.000 1.047 200 D CA 0.542 54.551 54.000 0.014 0.000 0.885 200 D CB 1.319 42.131 40.800 0.021 0.000 1.035 200 D HN 0.256 nan 8.370 nan 0.000 0.502 201 I N -0.615 119.942 120.570 -0.023 0.000 2.897 201 I HA 0.283 4.469 4.170 0.027 0.000 0.299 201 I C -2.025 174.039 176.117 -0.089 0.000 1.527 201 I CA -0.692 60.636 61.300 0.046 0.000 0.979 201 I CB 1.911 39.950 38.000 0.064 0.000 1.360 201 I HN -0.351 nan 8.210 nan 0.000 0.495 202 F N 3.388 123.371 119.950 0.054 0.000 2.492 202 F HA 0.884 5.427 4.527 0.026 0.000 0.327 202 F C 0.752 176.576 175.800 0.038 0.000 1.079 202 F CA -0.182 57.847 58.000 0.050 0.000 0.967 202 F CB 2.222 41.248 39.000 0.043 0.000 1.169 202 F HN 0.500 nan 8.300 nan 0.000 0.472 203 G N 1.263 110.174 108.800 0.186 0.000 2.680 203 G HA2 0.615 4.592 3.960 0.027 0.000 0.290 203 G HA3 0.615 4.592 3.960 0.027 0.000 0.290 203 G C -3.268 171.618 174.900 -0.024 0.000 1.355 203 G CA -2.073 43.055 45.100 0.046 0.000 0.903 203 G HN 0.225 nan 8.290 nan 0.000 0.474 204 P HA 0.198 nan 4.420 nan 0.000 0.263 204 P C 0.641 177.841 177.300 -0.167 0.000 1.195 204 P CA 0.585 63.447 63.100 -0.396 0.000 0.762 204 P CB 1.209 32.146 31.700 -1.271 0.000 0.799 205 G N 1.773 110.682 108.800 0.182 0.000 3.314 205 G HA2 0.045 4.021 3.960 0.027 0.000 0.230 205 G HA3 0.045 4.021 3.960 0.027 0.000 0.230 205 G C -0.140 175.024 174.900 0.439 0.000 1.058 205 G CA 0.116 45.395 45.100 0.298 0.000 0.926 205 G HN 0.415 nan 8.290 nan 0.000 0.564 206 T N 1.579 116.432 114.554 0.498 0.000 2.767 206 T HA 0.483 4.849 4.350 0.027 0.000 0.284 206 T C 0.375 175.370 174.700 0.493 0.000 0.973 206 T CA 0.096 62.474 62.100 0.463 0.000 0.996 206 T CB 1.329 70.389 68.868 0.320 0.000 0.927 206 T HN 0.242 nan 8.240 nan 0.000 0.456 207 S N 2.404 118.309 115.700 0.342 0.000 3.766 207 S HA -0.108 4.378 4.470 0.027 0.000 0.416 207 S C -0.055 174.770 174.600 0.375 0.000 0.902 207 S CA -0.146 58.236 58.200 0.304 0.000 1.283 207 S CB -1.178 62.175 63.200 0.256 0.000 0.891 207 S HN 0.574 nan 8.310 nan 0.000 0.556 208 I N 1.929 122.648 120.570 0.248 0.000 2.307 208 I HA 0.349 4.535 4.170 0.027 0.000 0.289 208 I C 0.268 176.482 176.117 0.162 0.000 1.021 208 I CA -0.732 60.665 61.300 0.162 0.000 1.224 208 I CB 1.047 39.165 38.000 0.196 0.000 1.376 208 I HN 0.387 nan 8.210 nan 0.000 0.470 209 L N 6.610 127.858 121.223 0.042 0.000 2.319 209 L HA 0.484 4.840 4.340 0.027 0.000 0.280 209 L C 0.241 176.895 176.870 -0.359 0.000 1.099 209 L CA 1.057 55.848 54.840 -0.082 0.000 0.828 209 L CB 0.920 42.947 42.059 -0.054 0.000 1.150 209 L HN 0.737 nan 8.230 nan 0.000 0.442 210 S N 1.611 116.930 115.700 -0.634 0.000 2.727 210 S HA 0.616 5.102 4.470 0.027 0.000 0.278 210 S C -0.774 173.357 174.600 -0.781 0.000 1.186 210 S CA -0.088 57.538 58.200 -0.958 0.000 0.836 210 S CB 0.850 63.333 63.200 -1.195 0.000 1.186 210 S HN 0.886 nan 8.310 nan 0.000 0.499 211 T N 0.546 114.748 114.554 -0.586 0.000 2.903 211 T HA 0.373 4.739 4.350 0.027 0.000 0.314 211 T C -0.393 174.365 174.700 0.096 0.000 1.078 211 T CA -0.214 61.672 62.100 -0.357 0.000 1.114 211 T CB 0.326 68.809 68.868 -0.641 0.000 0.987 211 T HN 0.546 nan 8.240 nan 0.000 0.548 212 W N 2.308 123.603 121.300 -0.009 0.000 3.047 212 W HA 0.497 5.176 4.660 0.031 0.000 0.341 212 W C -0.447 176.172 176.519 0.167 0.000 1.225 212 W CA -1.657 55.745 57.345 0.094 0.000 1.150 212 W CB 1.620 31.126 29.460 0.076 0.000 1.470 212 W HN 0.926 nan 8.180 nan 0.000 0.578 213 I N 0.711 121.159 120.570 -0.204 0.000 3.060 213 I HA 0.497 4.684 4.170 0.027 0.000 0.285 213 I C 1.130 177.311 176.117 0.108 0.000 1.190 213 I CA 0.990 62.252 61.300 -0.065 0.000 1.363 213 I CB 0.176 38.041 38.000 -0.226 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.297 111.132 108.800 0.058 0.000 2.176 214 G HA2 -0.042 3.934 3.960 0.027 0.000 0.252 214 G HA3 -0.042 3.934 3.960 0.027 0.000 0.252 214 G C 0.951 175.846 174.900 -0.007 0.000 1.024 214 G CA 0.312 45.438 45.100 0.043 0.000 0.755 214 G HN 2.262 nan 8.290 nan 0.000 0.507 215 G N -1.567 107.178 108.800 -0.091 0.000 2.221 215 G HA2 0.105 4.082 3.960 0.027 0.000 0.265 215 G HA3 0.105 4.082 3.960 0.027 0.000 0.265 215 G C 0.772 175.548 174.900 -0.207 0.000 1.041 215 G CA 1.555 46.377 45.100 -0.464 0.000 0.807 215 G HN 2.411 nan 8.290 nan 0.000 0.502 216 S N -1.319 114.469 115.700 0.148 0.000 2.776 216 S HA 0.937 5.423 4.470 0.027 0.000 0.306 216 S C 0.062 174.836 174.600 0.289 0.000 1.114 216 S CA 0.474 58.797 58.200 0.205 0.000 0.973 216 S CB 2.438 65.756 63.200 0.197 0.000 1.250 216 S HN 1.688 nan 8.310 nan 0.000 0.549 217 T N -1.799 112.835 114.554 0.134 0.000 2.883 217 T HA 0.821 5.187 4.350 0.027 0.000 0.301 217 T C -0.993 173.672 174.700 -0.059 0.000 1.158 217 T CA -0.850 61.245 62.100 -0.009 0.000 1.007 217 T CB 1.791 70.551 68.868 -0.180 0.000 1.186 217 T HN 0.874 nan 8.240 nan 0.000 0.499 218 R N -0.045 120.395 120.500 -0.101 0.000 2.594 218 R HA 0.623 4.979 4.340 0.027 0.000 0.265 218 R C -1.492 174.780 176.300 -0.047 0.000 1.070 218 R CA -0.381 55.615 56.100 -0.174 0.000 0.909 218 R CB 2.325 32.377 30.300 -0.413 0.000 1.243 218 R HN 0.852 nan 8.270 nan 0.000 0.455 219 S N 4.335 119.984 115.700 -0.084 0.000 2.429 219 S HA 0.717 5.203 4.470 0.027 0.000 0.302 219 S C -0.257 174.284 174.600 -0.099 0.000 1.115 219 S CA -0.601 57.600 58.200 0.001 0.000 1.095 219 S CB 0.089 63.300 63.200 0.019 0.000 0.987 219 S HN 0.451 nan 8.310 nan 0.000 0.474 220 I N 1.105 121.604 120.570 -0.119 0.000 3.264 220 I HA 0.782 4.968 4.170 0.027 0.000 0.315 220 I C -0.689 175.393 176.117 -0.058 0.000 1.154 220 I CA -0.938 60.250 61.300 -0.187 0.000 0.962 220 I CB 2.113 39.893 38.000 -0.365 0.000 1.265 220 I HN 0.408 nan 8.210 nan 0.000 0.463 221 S N 0.234 115.896 115.700 -0.063 0.000 2.542 221 S HA 0.983 5.469 4.470 0.027 0.000 0.293 221 S C -0.307 174.186 174.600 -0.179 0.000 1.089 221 S CA -0.348 57.860 58.200 0.014 0.000 0.961 221 S CB 1.755 65.014 63.200 0.099 0.000 1.062 221 S HN 1.314 nan 8.310 nan 0.000 0.483 222 G N 0.324 109.098 108.800 -0.043 0.000 2.340 222 G HA2 0.300 4.276 3.960 0.027 0.000 0.300 222 G HA3 0.300 4.276 3.960 0.027 0.000 0.300 222 G C 0.339 175.385 174.900 0.243 0.000 1.488 222 G CA -0.024 44.968 45.100 -0.180 0.000 0.878 222 G HN 0.712 nan 8.290 nan 0.000 0.618 223 T N -1.744 112.981 114.554 0.286 0.000 2.977 223 T HA -0.042 4.324 4.350 0.027 0.000 0.271 223 T C 2.296 177.083 174.700 0.145 0.000 1.105 223 T CA 2.251 64.488 62.100 0.229 0.000 1.116 223 T CB -0.161 68.806 68.868 0.165 0.000 0.878 223 T HN 0.501 nan 8.240 nan 0.000 0.509 224 S N 1.313 117.088 115.700 0.126 0.000 2.419 224 S HA 0.004 4.490 4.470 0.027 0.000 0.235 224 S C 1.730 176.379 174.600 0.082 0.000 1.019 224 S CA 1.316 59.587 58.200 0.118 0.000 0.982 224 S CB -0.381 62.937 63.200 0.197 0.000 0.789 224 S HN 0.390 nan 8.310 nan 0.000 0.490 225 M N 0.654 120.327 119.600 0.121 0.000 2.394 225 M HA 0.310 4.806 4.480 0.027 0.000 0.266 225 M C 2.170 178.619 176.300 0.248 0.000 1.098 225 M CA 0.644 56.043 55.300 0.166 0.000 1.149 225 M CB -0.720 31.999 32.600 0.198 0.000 1.369 225 M HN 0.272 nan 8.290 nan 0.000 0.450 226 A N -0.563 122.386 122.820 0.214 0.000 1.897 226 A HA -0.105 4.231 4.320 0.027 0.000 0.215 226 A C 2.242 179.929 177.584 0.171 0.000 1.181 226 A CA 2.069 54.221 52.037 0.191 0.000 0.620 226 A CB -1.201 17.881 19.000 0.136 0.000 0.821 226 A HN 0.429 nan 8.150 nan 0.000 0.443 227 T N 1.013 115.639 114.554 0.120 0.000 2.635 227 T HA -0.110 4.256 4.350 0.027 0.000 0.267 227 T C -0.253 174.490 174.700 0.072 0.000 1.040 227 T CA 1.893 64.043 62.100 0.083 0.000 1.156 227 T CB -1.200 67.710 68.868 0.070 0.000 0.863 227 T HN 0.501 nan 8.240 nan 0.000 0.430 228 P HA -0.089 nan 4.420 nan 0.000 0.223 228 P C 1.163 178.424 177.300 -0.065 0.000 1.151 228 P CA 1.178 64.264 63.100 -0.023 0.000 0.787 228 P CB -0.205 31.451 31.700 -0.074 0.000 0.788 229 H N -0.296 118.744 119.070 -0.050 0.000 2.353 229 H HA -0.048 4.523 4.556 0.025 0.000 0.300 229 H C 2.031 177.339 175.328 -0.034 0.000 1.090 229 H CA 1.246 57.246 56.048 -0.080 0.000 1.327 229 H CB -0.558 29.142 29.762 -0.104 0.000 1.383 229 H HN -0.003 nan 8.280 nan 0.000 0.508 230 V N 1.064 121.057 119.914 0.131 0.000 2.358 230 V HA -0.200 3.936 4.120 0.027 0.000 0.246 230 V C 2.823 178.963 176.094 0.077 0.000 1.047 230 V CA 1.355 63.714 62.300 0.099 0.000 1.035 230 V CB -0.881 30.994 31.823 0.087 0.000 0.658 230 V HN 0.441 nan 8.190 nan 0.000 0.452 231 A N 0.651 123.504 122.820 0.056 0.000 1.877 231 A HA -0.106 4.230 4.320 0.027 0.000 0.216 231 A C 2.429 180.033 177.584 0.035 0.000 1.186 231 A CA 2.015 54.079 52.037 0.045 0.000 0.620 231 A CB -1.275 17.746 19.000 0.034 0.000 0.822 231 A HN 0.516 nan 8.150 nan 0.000 0.443 232 G N -0.305 108.498 108.800 0.004 0.000 2.418 232 G HA2 -0.140 3.836 3.960 0.027 0.000 0.217 232 G HA3 -0.140 3.836 3.960 0.027 0.000 0.217 232 G C 1.487 176.418 174.900 0.052 0.000 1.158 232 G CA 1.203 46.298 45.100 -0.008 0.000 0.771 232 G HN 0.488 nan 8.290 nan 0.000 0.545 233 L N 1.470 122.731 121.223 0.064 0.000 2.017 233 L HA 0.105 4.461 4.340 0.027 0.000 0.208 233 L C 3.062 180.046 176.870 0.190 0.000 1.073 233 L CA 2.210 57.125 54.840 0.126 0.000 0.745 233 L CB -0.823 41.306 42.059 0.118 0.000 0.894 233 L HN 0.237 nan 8.230 nan 0.000 0.432 234 A N -0.407 122.493 122.820 0.133 0.000 1.883 234 A HA -0.165 4.171 4.320 0.027 0.000 0.217 234 A C 2.473 180.109 177.584 0.087 0.000 1.186 234 A CA 2.164 54.267 52.037 0.110 0.000 0.624 234 A CB -1.302 17.749 19.000 0.085 0.000 0.822 234 A HN 0.606 nan 8.150 nan 0.000 0.444 235 A N -1.399 121.470 122.820 0.081 0.000 1.877 235 A HA -0.145 4.192 4.320 0.027 0.000 0.216 235 A C 2.163 179.790 177.584 0.070 0.000 1.186 235 A CA 1.766 53.835 52.037 0.053 0.000 0.620 235 A CB -0.942 18.076 19.000 0.029 0.000 0.822 235 A HN 0.837 nan 8.150 nan 0.000 0.443 236 Y N 0.538 120.832 120.300 -0.011 0.000 2.128 236 Y HA -0.203 4.365 4.550 0.030 0.000 0.284 236 Y C 1.908 177.804 175.900 -0.006 0.000 1.154 236 Y CA 2.091 60.188 58.100 -0.006 0.000 1.149 236 Y CB -0.302 38.166 38.460 0.014 0.000 0.976 236 Y HN 0.212 nan 8.280 nan 0.000 0.505 237 L N -0.597 120.654 121.223 0.047 0.000 2.141 237 L HA -0.214 4.143 4.340 0.027 0.000 0.209 237 L C 2.458 179.225 176.870 -0.170 0.000 1.094 237 L CA 1.379 56.162 54.840 -0.095 0.000 0.763 237 L CB -0.441 41.634 42.059 0.026 0.000 0.908 237 L HN 0.338 nan 8.230 nan 0.000 0.437 238 M N -0.585 118.953 119.600 -0.102 0.000 2.132 238 M HA -0.155 4.341 4.480 0.027 0.000 0.263 238 M C 2.445 178.679 176.300 -0.111 0.000 1.065 238 M CA 2.215 57.456 55.300 -0.099 0.000 1.122 238 M CB -0.609 31.962 32.600 -0.048 0.000 1.365 238 M HN 0.381 nan 8.290 nan 0.000 0.411 239 T N -0.589 113.893 114.554 -0.121 0.000 2.788 239 T HA -0.119 4.248 4.350 0.027 0.000 0.268 239 T C 1.669 176.272 174.700 -0.162 0.000 1.044 239 T CA 1.072 63.096 62.100 -0.127 0.000 1.139 239 T CB -0.754 68.041 68.868 -0.120 0.000 0.867 239 T HN 0.367 nan 8.240 nan 0.000 0.454 240 L N 0.855 121.932 121.223 -0.242 0.000 2.465 240 L HA 0.215 4.571 4.340 0.027 0.000 0.224 240 L C 2.184 178.964 176.870 -0.149 0.000 1.145 240 L CA 0.692 55.400 54.840 -0.220 0.000 0.834 240 L CB -0.849 41.029 42.059 -0.301 0.000 0.944 240 L HN 0.678 nan 8.230 nan 0.000 0.451 241 G N -0.276 108.438 108.800 -0.144 0.000 2.143 241 G HA2 -0.273 3.704 3.960 0.027 0.000 0.248 241 G HA3 -0.273 3.704 3.960 0.027 0.000 0.248 241 G C 1.000 175.811 174.900 -0.149 0.000 0.991 241 G CA 0.288 45.316 45.100 -0.119 0.000 0.689 241 G HN 0.247 nan 8.290 nan 0.000 0.522 242 K N -0.627 119.640 120.400 -0.222 0.000 2.305 242 K HA 0.152 4.488 4.320 0.027 0.000 0.199 242 K C 1.144 177.427 176.600 -0.528 0.000 1.047 242 K CA 1.305 57.389 56.287 -0.338 0.000 0.976 242 K CB 0.366 32.631 32.500 -0.392 0.000 0.765 242 K HN 0.502 nan 8.250 nan 0.000 0.474 243 T N -0.398 113.917 114.554 -0.399 0.000 2.711 243 T HA 0.280 4.646 4.350 0.027 0.000 0.302 243 T C -1.419 173.191 174.700 -0.150 0.000 1.373 243 T CA -0.537 61.373 62.100 -0.316 0.000 1.000 243 T CB 1.673 70.282 68.868 -0.432 0.000 1.483 243 T HN 0.220 nan 8.240 nan 0.000 0.499 244 T N -1.032 113.474 114.554 -0.081 0.000 2.864 244 T HA 0.754 5.120 4.350 0.027 0.000 0.289 244 T C 1.498 176.192 174.700 -0.010 0.000 1.082 244 T CA -0.006 62.070 62.100 -0.039 0.000 1.009 244 T CB 1.033 69.886 68.868 -0.025 0.000 1.234 244 T HN 0.805 nan 8.240 nan 0.000 0.526 245 A N 0.575 123.396 122.820 0.001 0.000 1.908 245 A HA 0.195 4.531 4.320 0.027 0.000 0.218 245 A C 2.492 180.089 177.584 0.021 0.000 1.181 245 A CA 2.118 54.165 52.037 0.016 0.000 0.627 245 A CB -1.521 17.490 19.000 0.018 0.000 0.818 245 A HN 1.370 nan 8.150 nan 0.000 0.445 246 A N -0.382 122.448 122.820 0.016 0.000 2.066 246 A HA 0.079 4.415 4.320 0.027 0.000 0.218 246 A C 2.172 179.775 177.584 0.033 0.000 1.157 246 A CA 1.915 53.964 52.037 0.020 0.000 0.670 246 A CB -0.441 18.568 19.000 0.015 0.000 0.804 246 A HN 0.991 nan 8.150 nan 0.000 0.453 247 S N -1.975 113.747 115.700 0.036 0.000 2.578 247 S HA 0.493 4.980 4.470 0.027 0.000 0.228 247 S C 1.724 176.383 174.600 0.099 0.000 1.022 247 S CA 0.611 58.848 58.200 0.062 0.000 0.967 247 S CB 0.102 63.335 63.200 0.055 0.000 0.914 247 S HN 0.638 nan 8.310 nan 0.000 0.515 248 A N 1.178 124.045 122.820 0.079 0.000 1.902 248 A HA -0.063 4.274 4.320 0.027 0.000 0.217 248 A C 2.379 180.056 177.584 0.155 0.000 1.181 248 A CA 1.385 53.490 52.037 0.113 0.000 0.623 248 A CB -1.473 17.569 19.000 0.071 0.000 0.818 248 A HN 0.677 nan 8.150 nan 0.000 0.443 249 c N -0.876 117.790 118.600 0.110 0.000 2.432 249 c HA -0.070 4.517 4.570 0.027 0.000 0.277 249 c C 2.786 176.941 174.090 0.108 0.000 1.249 249 c CA 1.494 57.883 56.329 0.100 0.000 1.725 249 c CB -1.268 41.284 42.510 0.069 0.000 2.028 249 c HN 0.677 nan 8.230 nan 0.000 0.477 250 R N -1.418 119.146 120.500 0.107 0.000 2.091 250 R HA -0.167 4.189 4.340 0.027 0.000 0.238 250 R C 2.237 178.608 176.300 0.119 0.000 1.136 250 R CA 2.317 58.477 56.100 0.098 0.000 0.959 250 R CB -0.718 29.637 30.300 0.092 0.000 0.856 250 R HN 0.780 nan 8.270 nan 0.000 0.437 251 Y N 0.628 120.957 120.300 0.048 0.000 2.181 251 Y HA -0.175 4.391 4.550 0.026 0.000 0.288 251 Y C 1.842 177.783 175.900 0.068 0.000 1.146 251 Y CA 1.716 59.848 58.100 0.053 0.000 1.164 251 Y CB -0.096 38.393 38.460 0.048 0.000 0.982 251 Y HN 0.019 nan 8.280 nan 0.000 0.515 252 I N 0.001 120.692 120.570 0.201 0.000 2.226 252 I HA -0.352 3.834 4.170 0.027 0.000 0.245 252 I C 2.664 178.812 176.117 0.051 0.000 1.100 252 I CA 1.263 62.642 61.300 0.131 0.000 1.374 252 I CB -0.719 37.384 38.000 0.172 0.000 1.057 252 I HN 0.351 nan 8.210 nan 0.000 0.413 253 A N 0.431 123.284 122.820 0.054 0.000 1.902 253 A HA -0.252 4.084 4.320 0.027 0.000 0.217 253 A C 1.942 179.527 177.584 0.002 0.000 1.181 253 A CA 2.112 54.175 52.037 0.043 0.000 0.623 253 A CB -0.641 18.389 19.000 0.050 0.000 0.818 253 A HN 0.335 nan 8.150 nan 0.000 0.443 254 D N -0.433 119.937 120.400 -0.051 0.000 2.133 254 D HA -0.119 4.537 4.640 0.027 0.000 0.195 254 D C 1.997 178.229 176.300 -0.113 0.000 0.997 254 D CA 2.108 56.053 54.000 -0.093 0.000 0.840 254 D CB -0.379 40.325 40.800 -0.161 0.000 0.947 254 D HN 0.630 nan 8.370 nan 0.000 0.452 255 T N -2.591 111.858 114.554 -0.175 0.000 3.069 255 T HA 0.540 4.906 4.350 0.027 0.000 0.252 255 T C 0.724 175.483 174.700 0.098 0.000 1.053 255 T CA -0.139 61.892 62.100 -0.114 0.000 0.964 255 T CB 0.206 68.882 68.868 -0.320 0.000 1.005 255 T HN 0.094 nan 8.240 nan 0.000 0.532 256 A N 1.772 124.648 122.820 0.094 0.000 2.406 256 A HA 0.404 4.741 4.320 0.027 0.000 0.243 256 A C 0.213 177.877 177.584 0.134 0.000 1.082 256 A CA -0.556 51.577 52.037 0.160 0.000 0.786 256 A CB -0.321 18.748 19.000 0.115 0.000 1.029 256 A HN 0.608 nan 8.150 nan 0.000 0.495 257 N N 0.527 119.277 118.700 0.083 0.000 2.468 257 N HA 0.241 4.997 4.740 0.027 0.000 0.265 257 N C -0.646 174.861 175.510 -0.005 0.000 1.199 257 N CA 0.469 53.493 53.050 -0.043 0.000 0.928 257 N CB 0.433 38.843 38.487 -0.130 0.000 1.059 257 N HN 0.507 nan 8.380 nan 0.000 0.467 258 K N 1.164 121.554 120.400 -0.016 0.000 2.244 258 K HA 0.398 4.734 4.320 0.027 0.000 0.260 258 K C 0.621 177.206 176.600 -0.025 0.000 0.951 258 K CA -0.724 55.558 56.287 -0.008 0.000 0.826 258 K CB 1.836 34.336 32.500 -0.000 0.000 1.108 258 K HN 0.689 nan 8.250 nan 0.000 0.433 259 G N 2.339 111.121 108.800 -0.030 0.000 2.143 259 G HA2 -0.232 3.744 3.960 0.027 0.000 0.248 259 G HA3 -0.232 3.744 3.960 0.027 0.000 0.248 259 G C 0.098 174.968 174.900 -0.050 0.000 0.991 259 G CA 0.271 45.347 45.100 -0.040 0.000 0.689 259 G HN 0.743 nan 8.290 nan 0.000 0.522 260 D N -0.308 120.058 120.400 -0.057 0.000 2.367 260 D HA 0.188 4.844 4.640 0.027 0.000 0.207 260 D C 1.514 177.769 176.300 -0.074 0.000 1.034 260 D CA 0.151 54.115 54.000 -0.059 0.000 0.861 260 D CB 0.431 41.198 40.800 -0.055 0.000 0.943 260 D HN 0.469 nan 8.370 nan 0.000 0.515 261 L N 1.129 122.286 121.223 -0.111 0.000 2.357 261 L HA 0.253 4.609 4.340 0.027 0.000 0.273 261 L C 0.836 177.619 176.870 -0.144 0.000 1.080 261 L CA -0.491 54.255 54.840 -0.157 0.000 0.803 261 L CB 1.433 43.316 42.059 -0.292 0.000 1.174 261 L HN -0.124 nan 8.230 nan 0.000 0.443 262 S N 0.586 116.208 115.700 -0.130 0.000 2.690 262 S HA 0.334 4.820 4.470 0.027 0.000 0.291 262 S C 0.329 174.854 174.600 -0.125 0.000 1.138 262 S CA -0.641 57.495 58.200 -0.106 0.000 1.013 262 S CB 1.450 64.605 63.200 -0.076 0.000 1.053 262 S HN 0.733 nan 8.310 nan 0.000 0.539 263 N N -0.334 118.306 118.700 -0.100 0.000 2.735 263 N HA -0.129 4.627 4.740 0.027 0.000 0.248 263 N C -0.895 174.537 175.510 -0.130 0.000 1.083 263 N CA 0.450 53.439 53.050 -0.102 0.000 0.703 263 N CB -1.444 36.988 38.487 -0.091 0.000 1.005 263 N HN 0.660 nan 8.380 nan 0.000 0.550 264 I N 1.202 121.689 120.570 -0.138 0.000 2.337 264 I HA 0.261 4.448 4.170 0.027 0.000 0.291 264 I C -1.453 174.613 176.117 -0.084 0.000 1.046 264 I CA -1.668 59.551 61.300 -0.135 0.000 1.324 264 I CB 0.275 38.174 38.000 -0.168 0.000 1.409 264 I HN 0.032 nan 8.210 nan 0.000 0.494 265 P HA 0.034 nan 4.420 nan 0.000 0.269 265 P C -0.183 177.140 177.300 0.037 0.000 1.209 265 P CA -0.297 62.745 63.100 -0.098 0.000 0.776 265 P CB 0.319 31.828 31.700 -0.320 0.000 0.876 266 F N 2.227 122.146 119.950 -0.051 0.000 2.604 266 F HA 0.205 4.748 4.527 0.026 0.000 0.393 266 F C 1.623 177.436 175.800 0.020 0.000 1.043 266 F CA 2.250 60.242 58.000 -0.013 0.000 1.227 266 F CB -0.312 38.680 39.000 -0.013 0.000 1.016 266 F HN 0.664 nan 8.300 nan 0.000 0.556 267 G N 2.808 111.424 108.800 -0.308 0.000 2.194 267 G HA2 -0.222 3.754 3.960 0.027 0.000 0.236 267 G HA3 -0.222 3.754 3.960 0.027 0.000 0.236 267 G C 0.231 175.123 174.900 -0.014 0.000 0.987 267 G CA 0.030 45.048 45.100 -0.137 0.000 0.635 267 G HN 0.825 nan 8.290 nan 0.000 0.520 268 T N 1.540 116.108 114.554 0.024 0.000 2.867 268 T HA 0.582 4.948 4.350 0.027 0.000 0.282 268 T C 0.762 175.522 174.700 0.100 0.000 1.000 268 T CA 0.134 62.308 62.100 0.123 0.000 1.042 268 T CB 2.149 71.156 68.868 0.231 0.000 0.973 268 T HN 1.355 nan 8.240 nan 0.000 0.465 269 V N 2.169 122.172 119.914 0.149 0.000 2.788 269 V HA 0.204 4.340 4.120 0.027 0.000 0.307 269 V C 0.404 176.596 176.094 0.164 0.000 1.069 269 V CA -0.386 61.994 62.300 0.133 0.000 1.173 269 V CB -0.016 31.893 31.823 0.143 0.000 0.925 269 V HN 0.960 nan 8.190 nan 0.000 0.492 270 N N 4.081 122.814 118.700 0.055 0.000 3.091 270 N HA 0.570 5.326 4.740 0.027 0.000 0.255 270 N C -1.107 174.418 175.510 0.024 0.000 1.204 270 N CA -0.463 52.578 53.050 -0.016 0.000 0.990 270 N CB 0.147 38.597 38.487 -0.061 0.000 1.260 270 N HN 0.786 nan 8.380 nan 0.000 0.502 271 L N 2.483 123.775 121.223 0.115 0.000 2.438 271 L HA 0.503 4.859 4.340 0.027 0.000 0.270 271 L C -1.298 175.687 176.870 0.190 0.000 0.972 271 L CA -0.983 53.936 54.840 0.131 0.000 0.831 271 L CB 1.994 44.136 42.059 0.139 0.000 1.273 271 L HN 0.250 nan 8.230 nan 0.000 0.405 272 L N 3.282 124.583 121.223 0.130 0.000 2.325 272 L HA 0.761 5.117 4.340 0.027 0.000 0.281 272 L C 0.307 177.272 176.870 0.159 0.000 1.004 272 L CA -0.163 54.765 54.840 0.147 0.000 0.823 272 L CB 1.650 43.759 42.059 0.083 0.000 1.236 272 L HN 0.695 nan 8.230 nan 0.000 0.415 273 A N 4.366 127.285 122.820 0.166 0.000 2.567 273 A HA 0.265 4.601 4.320 0.027 0.000 0.240 273 A C -1.150 176.582 177.584 0.246 0.000 1.053 273 A CA 0.627 52.769 52.037 0.175 0.000 0.755 273 A CB -0.443 18.638 19.000 0.135 0.000 0.978 273 A HN 0.801 nan 8.150 nan 0.000 0.507 274 Y N 2.103 122.461 120.300 0.097 0.000 2.442 274 Y HA 0.306 4.872 4.550 0.026 0.000 0.330 274 Y C 0.589 176.580 175.900 0.152 0.000 1.100 274 Y CA -0.993 57.175 58.100 0.112 0.000 1.034 274 Y CB 1.114 39.631 38.460 0.094 0.000 1.285 274 Y HN 0.824 nan 8.280 nan 0.000 0.440 275 N N 3.145 121.749 118.700 -0.161 0.000 2.467 275 N HA -0.092 4.664 4.740 0.027 0.000 0.184 275 N C -0.526 174.827 175.510 -0.262 0.000 1.106 275 N CA 0.584 53.572 53.050 -0.103 0.000 0.892 275 N CB -0.127 38.353 38.487 -0.011 0.000 0.969 275 N HN 0.755 nan 8.380 nan 0.000 0.454 276 N N -0.161 117.891 118.700 -1.081 0.000 2.708 276 N HA -0.270 4.487 4.740 0.027 0.000 0.249 276 N C -1.236 174.203 175.510 -0.118 0.000 1.097 276 N CA 0.634 53.253 53.050 -0.718 0.000 0.710 276 N CB -1.327 36.988 38.487 -0.286 0.000 1.032 276 N HN 0.526 nan 8.380 nan 0.000 0.551 277 Y N 1.274 121.497 120.300 -0.129 0.000 2.359 277 Y HA 0.342 4.907 4.550 0.025 0.000 0.334 277 Y C 0.457 176.375 175.900 0.029 0.000 1.058 277 Y CA 0.051 58.170 58.100 0.032 0.000 1.244 277 Y CB 0.534 39.058 38.460 0.107 0.000 1.187 277 Y HN 0.217 nan 8.280 nan 0.000 0.510 278 Q N 5.459 124.918 119.800 -0.568 0.000 2.400 278 Q HA 0.773 5.130 4.340 0.027 0.000 0.255 278 Q C 0.046 175.508 176.000 -0.897 0.000 1.008 278 Q CA -0.414 55.074 55.803 -0.526 0.000 0.841 278 Q CB 0.651 nan 28.738 nan 0.000 1.220 278 Q HN 1.161 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.340 122.820 -0.800 0.000 2.254 279 A HA 0.000 4.336 4.320 0.027 0.000 0.244 279 A CA 0.000 51.711 52.037 -0.544 0.000 0.836 279 A CB 0.000 18.820 19.000 -0.300 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486