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 3i34_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 0.000 177.371 177.584 -0.354 0.000 1.274 1 A CA 0.000 51.760 52.037 -0.462 0.000 0.836 1 A CB 0.000 18.410 19.000 -0.983 0.000 0.831 2 A N 0.781 123.500 122.820 -0.167 0.000 2.359 2 A HA 0.751 5.088 4.320 0.028 0.000 0.303 2 A C -0.689 176.876 177.584 -0.033 0.000 1.066 2 A CA -0.255 51.766 52.037 -0.027 0.000 0.730 2 A CB 1.365 20.468 19.000 0.172 0.000 1.211 2 A HN 1.017 nan 8.150 nan 0.000 0.439 3 Q N 2.399 122.193 119.800 -0.010 0.000 2.394 3 Q HA 0.455 4.812 4.340 0.028 0.000 0.259 3 Q C -0.085 175.912 176.000 -0.006 0.000 1.021 3 Q CA -0.423 55.410 55.803 0.050 0.000 0.805 3 Q CB 0.860 29.696 28.738 0.163 0.000 1.226 3 Q HN 0.850 nan 8.270 nan 0.000 0.476 4 T N 1.112 115.663 114.554 -0.005 0.000 2.868 4 T HA 0.193 4.560 4.350 0.028 0.000 0.292 4 T C 0.465 175.167 174.700 0.003 0.000 1.028 4 T CA -0.462 61.635 62.100 -0.005 0.000 1.059 4 T CB 0.461 69.336 68.868 0.013 0.000 0.991 4 T HN 0.815 nan 8.240 nan 0.000 0.531 5 N N -0.164 118.543 118.700 0.012 0.000 2.716 5 N HA -0.170 4.587 4.740 0.028 0.000 0.250 5 N C 0.175 175.698 175.510 0.021 0.000 1.033 5 N CA 0.794 53.859 53.050 0.024 0.000 0.727 5 N CB -1.555 36.947 38.487 0.026 0.000 0.950 5 N HN 1.084 nan 8.380 nan 0.000 0.541 6 A N 0.331 123.162 122.820 0.018 0.000 2.332 6 A HA 0.533 4.869 4.320 0.028 0.000 0.258 6 A C -1.734 175.865 177.584 0.025 0.000 1.087 6 A CA -0.904 51.135 52.037 0.004 0.000 0.802 6 A CB 0.153 19.164 19.000 0.019 0.000 1.042 6 A HN 0.007 nan 8.150 nan 0.000 0.489 7 P HA -0.080 nan 4.420 nan 0.000 0.266 7 P C 1.013 178.303 177.300 -0.017 0.000 1.193 7 P CA -0.068 63.046 63.100 0.024 0.000 0.770 7 P CB 0.260 31.954 31.700 -0.010 0.000 0.836 8 W N 2.848 124.147 121.300 -0.001 0.000 2.342 8 W HA -0.138 4.537 4.660 0.025 0.000 0.297 8 W C 1.265 177.758 176.519 -0.044 0.000 1.213 8 W CA 1.420 58.745 57.345 -0.033 0.000 1.251 8 W CB -1.976 27.445 29.460 -0.065 0.000 1.136 8 W HN 0.399 nan 8.180 nan 0.000 0.526 9 G N 2.135 110.308 108.800 -1.045 0.000 2.422 9 G HA2 -0.195 3.782 3.960 0.028 0.000 0.218 9 G HA3 -0.195 3.782 3.960 0.028 0.000 0.218 9 G C 1.836 176.468 174.900 -0.446 0.000 1.146 9 G CA 1.377 45.810 45.100 -1.112 0.000 0.769 9 G HN 0.288 nan 8.290 nan 0.000 0.547 10 L N 0.604 121.620 121.223 -0.345 0.000 2.017 10 L HA -0.062 4.295 4.340 0.028 0.000 0.208 10 L C 3.432 180.116 176.870 -0.309 0.000 1.073 10 L CA 1.121 55.629 54.840 -0.554 0.000 0.745 10 L CB -0.612 40.985 42.059 -0.770 0.000 0.894 10 L HN 0.308 nan 8.230 nan 0.000 0.432 11 A N 0.182 122.951 122.820 -0.084 0.000 1.940 11 A HA -0.269 4.068 4.320 0.028 0.000 0.219 11 A C 2.352 180.019 177.584 0.139 0.000 1.176 11 A CA 1.959 54.047 52.037 0.085 0.000 0.631 11 A CB -0.511 18.545 19.000 0.094 0.000 0.814 11 A HN 0.275 nan 8.150 nan 0.000 0.446 12 R N 0.097 120.657 120.500 0.100 0.000 2.081 12 R HA 0.043 4.399 4.340 0.028 0.000 0.235 12 R C 1.737 178.125 176.300 0.147 0.000 1.131 12 R CA 1.515 57.702 56.100 0.145 0.000 0.960 12 R CB -0.613 29.804 30.300 0.194 0.000 0.856 12 R HN 0.552 nan 8.270 nan 0.000 0.436 13 I N 0.406 121.031 120.570 0.092 0.000 2.756 13 I HA -0.159 4.028 4.170 0.028 0.000 0.262 13 I C 0.839 177.174 176.117 0.363 0.000 1.225 13 I CA 1.484 62.887 61.300 0.173 0.000 1.472 13 I CB -0.163 37.869 38.000 0.054 0.000 1.094 13 I HN 0.261 nan 8.210 nan 0.000 0.454 14 S N -1.925 114.022 115.700 0.412 0.000 2.601 14 S HA 0.204 4.691 4.470 0.028 0.000 0.244 14 S C 0.370 175.325 174.600 0.591 0.000 1.001 14 S CA -0.575 57.945 58.200 0.534 0.000 0.984 14 S CB 0.352 63.886 63.200 0.557 0.000 0.842 14 S HN 0.152 nan 8.310 nan 0.000 0.474 15 S N 1.157 117.122 115.700 0.442 0.000 2.526 15 S HA 0.502 4.989 4.470 0.028 0.000 0.293 15 S C 0.910 175.452 174.600 -0.096 0.000 1.092 15 S CA -0.166 58.178 58.200 0.240 0.000 0.980 15 S CB 1.603 64.920 63.200 0.195 0.000 1.048 15 S HN 0.431 nan 8.310 nan 0.000 0.483 16 T N 0.327 114.792 114.554 -0.149 0.000 3.148 16 T HA 0.214 4.581 4.350 0.028 0.000 0.253 16 T C 0.546 175.169 174.700 -0.128 0.000 1.134 16 T CA 0.357 62.291 62.100 -0.276 0.000 1.051 16 T CB -0.488 68.281 68.868 -0.165 0.000 0.959 16 T HN 0.667 nan 8.240 nan 0.000 0.525 17 S N 0.778 116.452 115.700 -0.043 0.000 2.546 17 S HA 0.691 5.178 4.470 0.028 0.000 0.274 17 S C -3.314 171.300 174.600 0.022 0.000 1.121 17 S CA -1.707 56.487 58.200 -0.010 0.000 0.887 17 S CB 2.362 65.566 63.200 0.008 0.000 1.094 17 S HN 0.043 nan 8.310 nan 0.000 0.474 18 P HA 0.468 nan 4.420 nan 0.000 0.274 18 P C 0.821 178.129 177.300 0.013 0.000 1.256 18 P CA 0.558 63.666 63.100 0.012 0.000 0.795 18 P CB 0.195 31.879 31.700 -0.027 0.000 1.038 19 G N -1.089 107.705 108.800 -0.010 0.000 2.132 19 G HA2 -0.151 3.826 3.960 0.028 0.000 0.234 19 G HA3 -0.151 3.826 3.960 0.028 0.000 0.234 19 G C 0.191 175.114 174.900 0.038 0.000 0.989 19 G CA 0.337 45.433 45.100 -0.006 0.000 0.676 19 G HN 0.942 nan 8.290 nan 0.000 0.522 20 T N -2.734 111.863 114.554 0.070 0.000 2.940 20 T HA 0.779 5.145 4.350 0.028 0.000 0.288 20 T C 0.941 175.697 174.700 0.094 0.000 1.045 20 T CA 0.545 62.699 62.100 0.091 0.000 1.018 20 T CB 1.991 70.935 68.868 0.128 0.000 1.151 20 T HN 1.225 nan 8.240 nan 0.000 0.529 21 S N -1.270 114.475 115.700 0.076 0.000 2.847 21 S HA 0.289 4.776 4.470 0.028 0.000 0.254 21 S C 0.041 174.651 174.600 0.015 0.000 1.039 21 S CA -0.519 57.718 58.200 0.062 0.000 1.113 21 S CB -0.015 63.221 63.200 0.060 0.000 1.092 21 S HN 0.774 nan 8.310 nan 0.000 0.620 22 T N 2.870 117.395 114.554 -0.049 0.000 2.797 22 T HA 0.441 4.807 4.350 0.028 0.000 0.279 22 T C -1.530 172.948 174.700 -0.370 0.000 0.991 22 T CA -0.302 61.661 62.100 -0.228 0.000 0.979 22 T CB 0.925 69.587 68.868 -0.342 0.000 0.943 22 T HN 0.320 nan 8.240 nan 0.000 0.444 23 Y N 3.963 124.041 120.300 -0.369 0.000 2.350 23 Y HA 0.462 5.027 4.550 0.026 0.000 0.340 23 Y C -1.360 174.403 175.900 -0.227 0.000 1.006 23 Y CA -2.049 55.914 58.100 -0.230 0.000 1.166 23 Y CB 0.124 38.540 38.460 -0.074 0.000 1.168 23 Y HN 0.580 nan 8.280 nan 0.000 0.502 24 Y N 7.384 127.715 120.300 0.053 0.000 2.341 24 Y HA 0.508 5.076 4.550 0.030 0.000 0.337 24 Y C -0.952 174.765 175.900 -0.305 0.000 1.014 24 Y CA -0.867 57.203 58.100 -0.051 0.000 1.111 24 Y CB 1.076 39.678 38.460 0.236 0.000 1.194 24 Y HN 0.552 nan 8.280 nan 0.000 0.462 25 Y N -0.746 119.174 120.300 -0.632 0.000 2.592 25 Y HA 0.330 4.895 4.550 0.025 0.000 0.334 25 Y C -1.240 174.006 175.900 -1.091 0.000 1.136 25 Y CA -1.849 55.630 58.100 -1.035 0.000 1.042 25 Y CB 0.862 38.748 38.460 -0.956 0.000 1.325 25 Y HN 0.558 nan 8.280 nan 0.000 0.457 26 D N 2.865 122.755 120.400 -0.850 0.000 2.455 26 D HA -0.023 4.633 4.640 0.028 0.000 0.241 26 D C 0.706 176.978 176.300 -0.047 0.000 1.138 26 D CA 0.287 54.072 54.000 -0.358 0.000 0.877 26 D CB 1.161 41.908 40.800 -0.087 0.000 1.187 26 D HN 0.807 nan 8.370 nan 0.000 0.451 27 E N 2.102 122.247 120.200 -0.092 0.000 2.267 27 E HA -0.187 4.180 4.350 0.028 0.000 0.197 27 E C 1.841 178.485 176.600 0.073 0.000 0.998 27 E CA 0.673 57.066 56.400 -0.011 0.000 0.830 27 E CB -0.498 29.180 29.700 -0.037 0.000 0.751 27 E HN 0.542 nan 8.360 nan 0.000 0.491 28 S N 1.538 117.259 115.700 0.035 0.000 2.383 28 S HA -0.034 4.453 4.470 0.028 0.000 0.229 28 S C 1.644 176.276 174.600 0.055 0.000 1.030 28 S CA 1.197 59.404 58.200 0.012 0.000 1.002 28 S CB -0.489 62.677 63.200 -0.057 0.000 0.829 28 S HN 0.521 nan 8.310 nan 0.000 0.467 29 A N 0.461 123.374 122.820 0.155 0.000 2.783 29 A HA 0.112 4.449 4.320 0.028 0.000 0.292 29 A C 1.653 179.305 177.584 0.113 0.000 1.495 29 A CA 1.116 53.277 52.037 0.207 0.000 0.787 29 A CB -2.361 16.734 19.000 0.157 0.000 1.017 29 A HN 2.345 nan 8.150 nan 0.000 0.516 30 G N -2.080 106.765 108.800 0.076 0.000 2.148 30 G HA2 -0.291 3.686 3.960 0.028 0.000 0.254 30 G HA3 -0.291 3.686 3.960 0.028 0.000 0.254 30 G C 0.097 174.990 174.900 -0.013 0.000 0.981 30 G CA 1.294 46.409 45.100 0.025 0.000 0.670 30 G HN 1.948 nan 8.290 nan 0.000 0.528 31 Q N -0.283 119.510 119.800 -0.012 0.000 2.315 31 Q HA 0.384 4.741 4.340 0.028 0.000 0.289 31 Q C 1.614 177.597 176.000 -0.029 0.000 1.044 31 Q CA 1.504 57.295 55.803 -0.020 0.000 0.920 31 Q CB -0.071 28.660 28.738 -0.011 0.000 1.214 31 Q HN 1.662 nan 8.270 nan 0.000 0.392 32 G N 2.321 111.104 108.800 -0.029 0.000 2.176 32 G HA2 -0.304 3.673 3.960 0.028 0.000 0.253 32 G HA3 -0.304 3.673 3.960 0.028 0.000 0.253 32 G C 0.021 174.909 174.900 -0.021 0.000 0.979 32 G CA 0.369 45.456 45.100 -0.022 0.000 0.641 32 G HN 0.957 nan 8.290 nan 0.000 0.530 33 S N -1.269 114.411 115.700 -0.034 0.000 2.722 33 S HA 0.803 5.290 4.470 0.028 0.000 0.292 33 S C 0.005 174.564 174.600 -0.068 0.000 1.135 33 S CA -0.132 58.050 58.200 -0.029 0.000 1.003 33 S CB 2.623 65.808 63.200 -0.025 0.000 1.067 33 S HN 0.979 nan 8.310 nan 0.000 0.546 34 c N 1.005 119.573 118.600 -0.053 0.000 2.698 34 c HA 0.780 5.367 4.570 0.028 0.000 0.309 34 c C -0.766 173.260 174.090 -0.106 0.000 1.186 34 c CA -0.638 55.590 56.329 -0.168 0.000 1.474 34 c CB 1.157 43.661 42.510 -0.010 0.000 2.020 34 c HN 0.766 nan 8.230 nan 0.000 0.474 35 V N 2.559 122.327 119.914 -0.243 0.000 2.483 35 V HA 0.370 4.506 4.120 0.028 0.000 0.297 35 V C -1.145 174.878 176.094 -0.119 0.000 1.027 35 V CA -0.570 61.680 62.300 -0.083 0.000 0.855 35 V CB 1.073 32.850 31.823 -0.075 0.000 0.995 35 V HN 0.792 nan 8.190 nan 0.000 0.424 36 Y N 3.013 123.351 120.300 0.063 0.000 2.316 36 Y HA 0.494 5.061 4.550 0.028 0.000 0.331 36 Y C 0.342 176.268 175.900 0.043 0.000 1.083 36 Y CA -0.382 57.788 58.100 0.118 0.000 1.206 36 Y CB 1.578 40.139 38.460 0.167 0.000 1.195 36 Y HN 0.384 nan 8.280 nan 0.000 0.497 37 V N 6.111 126.114 119.914 0.148 0.000 2.313 37 V HA 0.300 4.437 4.120 0.028 0.000 0.278 37 V C -0.155 175.983 176.094 0.074 0.000 1.017 37 V CA -0.784 61.551 62.300 0.058 0.000 0.823 37 V CB 0.692 32.490 31.823 -0.041 0.000 1.010 37 V HN 0.580 nan 8.190 nan 0.000 0.443 38 I N 5.151 125.767 120.570 0.077 0.000 2.306 38 I HA 0.508 4.695 4.170 0.028 0.000 0.288 38 I C 0.124 176.250 176.117 0.015 0.000 1.036 38 I CA 0.446 61.792 61.300 0.076 0.000 1.221 38 I CB 0.619 38.674 38.000 0.093 0.000 1.385 38 I HN 0.674 nan 8.210 nan 0.000 0.472 39 D N 2.454 122.844 120.400 -0.017 0.000 4.142 39 D HA 0.023 4.679 4.640 0.028 0.000 0.356 39 D C 0.688 176.932 176.300 -0.093 0.000 1.601 39 D CA 0.061 53.993 54.000 -0.113 0.000 0.970 39 D CB 1.050 41.679 40.800 -0.284 0.000 1.490 39 D HN 0.375 nan 8.370 nan 0.000 0.621 40 T N -0.710 113.739 114.554 -0.174 0.000 3.129 40 T HA 0.504 4.871 4.350 0.028 0.000 0.251 40 T C 0.997 175.620 174.700 -0.129 0.000 1.117 40 T CA 1.080 63.096 62.100 -0.140 0.000 1.034 40 T CB 0.000 68.781 68.868 -0.145 0.000 0.968 40 T HN 0.856 nan 8.240 nan 0.000 0.526 41 G N 0.746 109.478 108.800 -0.114 0.000 2.434 41 G HA2 0.139 4.116 3.960 0.028 0.000 0.671 41 G HA3 0.139 4.116 3.960 0.028 0.000 0.671 41 G C -1.365 173.460 174.900 -0.125 0.000 1.280 41 G CA -0.689 44.352 45.100 -0.098 0.000 0.975 41 G HN 0.554 nan 8.290 nan 0.000 0.510 42 I N -0.057 120.442 120.570 -0.119 0.000 2.607 42 I HA 0.338 4.525 4.170 0.028 0.000 0.290 42 I C 0.089 176.157 176.117 -0.082 0.000 1.129 42 I CA -0.616 60.597 61.300 -0.145 0.000 1.042 42 I CB 2.307 40.138 38.000 -0.281 0.000 1.242 42 I HN 0.691 nan 8.210 nan 0.000 0.421 43 E N 5.027 125.238 120.200 0.017 0.000 1.791 43 E HA 0.231 4.598 4.350 0.028 0.000 0.263 43 E C 0.986 177.704 176.600 0.196 0.000 1.213 43 E CA -0.048 56.412 56.400 0.099 0.000 0.991 43 E CB 0.775 30.559 29.700 0.141 0.000 1.068 43 E HN 0.801 nan 8.360 nan 0.000 0.417 44 A N 2.997 125.851 122.820 0.057 0.000 2.070 44 A HA -0.177 4.160 4.320 0.028 0.000 0.220 44 A C 2.099 179.804 177.584 0.201 0.000 1.159 44 A CA 1.539 53.603 52.037 0.046 0.000 0.656 44 A CB -0.311 18.667 19.000 -0.037 0.000 0.800 44 A HN 0.636 nan 8.150 nan 0.000 0.453 45 S N -1.152 114.647 115.700 0.166 0.000 2.561 45 S HA -0.067 4.420 4.470 0.028 0.000 0.225 45 S C 0.651 175.355 174.600 0.174 0.000 0.977 45 S CA 0.164 58.445 58.200 0.135 0.000 0.926 45 S CB -0.809 62.432 63.200 0.069 0.000 0.769 45 S HN 0.697 nan 8.310 nan 0.000 0.533 46 H N 3.146 122.324 119.070 0.181 0.000 3.070 46 H HA 0.143 4.715 4.556 0.027 0.000 0.313 46 H C -1.655 173.678 175.328 0.008 0.000 0.997 46 H CA -1.170 54.921 56.048 0.071 0.000 1.438 46 H CB 0.749 30.509 29.762 -0.005 0.000 1.455 46 H HN 0.052 nan 8.280 nan 0.000 0.575 47 P HA -0.223 nan 4.420 nan 0.000 0.217 47 P C 1.077 178.442 177.300 0.108 0.000 1.148 47 P CA 1.194 64.359 63.100 0.108 0.000 0.834 47 P CB 0.272 31.995 31.700 0.039 0.000 0.783 48 E N -1.789 118.498 120.200 0.144 0.000 2.265 48 E HA -0.130 4.237 4.350 0.028 0.000 0.196 48 E C 1.381 177.804 176.600 -0.295 0.000 0.996 48 E CA 0.981 57.258 56.400 -0.206 0.000 0.832 48 E CB -0.420 28.969 29.700 -0.519 0.000 0.756 48 E HN 0.378 nan 8.360 nan 0.000 0.491 49 F N 0.447 120.417 119.950 0.034 0.000 2.698 49 F HA 0.098 4.643 4.527 0.030 0.000 0.295 49 F C 0.906 176.699 175.800 -0.011 0.000 1.124 49 F CA 0.206 58.197 58.000 -0.015 0.000 1.426 49 F CB 0.031 39.020 39.000 -0.019 0.000 1.120 49 F HN -0.077 nan 8.300 nan 0.000 0.583 50 E N -0.544 119.745 120.200 0.148 0.000 2.722 50 E HA -0.274 4.092 4.350 0.028 0.000 0.265 50 E C 1.463 178.108 176.600 0.075 0.000 1.081 50 E CA 0.303 56.752 56.400 0.083 0.000 0.781 50 E CB -1.865 27.864 29.700 0.049 0.000 1.372 50 E HN 0.594 nan 8.360 nan 0.000 0.423 51 G N -0.133 108.725 108.800 0.096 0.000 2.179 51 G HA2 -0.398 3.579 3.960 0.028 0.000 0.260 51 G HA3 -0.398 3.579 3.960 0.028 0.000 0.260 51 G C 0.693 175.611 174.900 0.029 0.000 0.977 51 G CA 0.527 45.662 45.100 0.058 0.000 0.641 51 G HN 0.358 nan 8.290 nan 0.000 0.533 52 R N 0.234 120.751 120.500 0.028 0.000 2.310 52 R HA 0.528 4.884 4.340 0.028 0.000 0.202 52 R C 1.249 177.469 176.300 -0.133 0.000 0.933 52 R CA 0.749 56.824 56.100 -0.042 0.000 1.054 52 R CB 0.376 30.655 30.300 -0.036 0.000 0.985 52 R HN 0.562 nan 8.270 nan 0.000 0.489 53 A N 0.920 123.663 122.820 -0.129 0.000 2.325 53 A HA 0.536 4.873 4.320 0.028 0.000 0.333 53 A C -0.716 176.786 177.584 -0.138 0.000 1.155 53 A CA -0.391 51.480 52.037 -0.275 0.000 0.814 53 A CB 1.313 19.936 19.000 -0.627 0.000 1.206 53 A HN 0.093 nan 8.150 nan 0.000 0.482 54 Q N 0.889 120.629 119.800 -0.099 0.000 2.426 54 Q HA 0.325 4.682 4.340 0.028 0.000 0.278 54 Q C -1.424 174.581 176.000 0.009 0.000 1.007 54 Q CA -0.919 54.882 55.803 -0.004 0.000 0.850 54 Q CB 2.028 30.817 28.738 0.085 0.000 1.427 54 Q HN 0.715 nan 8.270 nan 0.000 0.391 55 M N 2.312 121.906 119.600 -0.009 0.000 2.185 55 M HA 0.110 4.607 4.480 0.028 0.000 0.357 55 M C 0.777 177.081 176.300 0.007 0.000 1.260 55 M CA 0.219 55.513 55.300 -0.010 0.000 1.124 55 M CB 0.820 33.398 32.600 -0.036 0.000 1.600 55 M HN 0.701 nan 8.290 nan 0.000 0.467 56 V N 0.350 120.279 119.914 0.024 0.000 3.612 56 V HA 0.423 4.560 4.120 0.028 0.000 0.268 56 V C 0.188 176.238 176.094 -0.074 0.000 1.365 56 V CA 0.226 62.546 62.300 0.033 0.000 1.044 56 V CB 0.205 32.094 31.823 0.110 0.000 0.820 56 V HN 0.803 nan 8.190 nan 0.000 0.444 57 K N -0.080 120.196 120.400 -0.207 0.000 2.572 57 K HA 0.656 4.992 4.320 0.028 0.000 0.263 57 K C -1.060 175.303 176.600 -0.395 0.000 0.932 57 K CA 0.424 56.408 56.287 -0.505 0.000 0.838 57 K CB 2.119 33.922 32.500 -1.161 0.000 1.366 57 K HN 0.236 nan 8.250 nan 0.000 0.425 58 T N 2.232 116.498 114.554 -0.481 0.000 2.883 58 T HA 0.516 4.883 4.350 0.028 0.000 0.301 58 T C -0.966 173.354 174.700 -0.634 0.000 1.158 58 T CA -0.288 61.607 62.100 -0.341 0.000 1.007 58 T CB 0.563 69.352 68.868 -0.131 0.000 1.186 58 T HN 0.488 nan 8.240 nan 0.000 0.499 59 Y N 1.087 121.213 120.300 -0.289 0.000 2.584 59 Y HA 0.445 5.012 4.550 0.028 0.000 0.254 59 Y C -0.367 175.040 175.900 -0.821 0.000 1.177 59 Y CA -0.567 57.206 58.100 -0.544 0.000 1.216 59 Y CB 0.412 38.494 38.460 -0.629 0.000 1.172 59 Y HN 0.499 nan 8.280 nan 0.000 0.529 60 Y N -3.030 117.148 120.300 -0.204 0.000 2.686 60 Y HA 0.228 4.795 4.550 0.028 0.000 0.330 60 Y C 0.767 176.423 175.900 -0.407 0.000 1.082 60 Y CA -1.950 55.851 58.100 -0.499 0.000 1.158 60 Y CB 0.191 38.294 38.460 -0.595 0.000 1.333 60 Y HN -0.046 nan 8.280 nan 0.000 0.519 61 Y N -1.099 119.300 120.300 0.165 0.000 2.403 61 Y HA 0.017 4.584 4.550 0.028 0.000 0.291 61 Y C 1.156 177.082 175.900 0.044 0.000 1.143 61 Y CA 0.737 58.879 58.100 0.069 0.000 1.257 61 Y CB -0.127 38.369 38.460 0.060 0.000 0.984 61 Y HN 0.278 nan 8.280 nan 0.000 0.550 62 S N -0.692 115.057 115.700 0.081 0.000 2.595 62 S HA 0.374 4.860 4.470 0.028 0.000 0.281 62 S C 0.647 175.246 174.600 -0.001 0.000 1.117 62 S CA -0.308 57.919 58.200 0.045 0.000 0.873 62 S CB 1.339 64.577 63.200 0.063 0.000 1.108 62 S HN 0.188 nan 8.310 nan 0.000 0.477 63 S N 0.752 116.441 115.700 -0.018 0.000 2.575 63 S HA 0.118 4.604 4.470 0.028 0.000 0.215 63 S C 0.726 175.304 174.600 -0.037 0.000 0.966 63 S CA -0.110 58.069 58.200 -0.036 0.000 0.911 63 S CB -0.400 62.769 63.200 -0.052 0.000 0.780 63 S HN 0.909 nan 8.310 nan 0.000 0.514 64 R N 1.212 121.695 120.500 -0.028 0.000 2.590 64 R HA 0.314 4.671 4.340 0.028 0.000 0.274 64 R C -0.604 175.659 176.300 -0.062 0.000 1.061 64 R CA -0.227 55.852 56.100 -0.035 0.000 1.081 64 R CB -0.853 29.436 30.300 -0.019 0.000 0.984 64 R HN 0.347 nan 8.270 nan 0.000 0.448 65 D N 1.409 121.762 120.400 -0.078 0.000 2.374 65 D HA 0.211 4.868 4.640 0.028 0.000 0.240 65 D C 1.083 177.309 176.300 -0.123 0.000 1.229 65 D CA 0.201 54.129 54.000 -0.120 0.000 0.895 65 D CB 0.509 41.221 40.800 -0.147 0.000 1.046 65 D HN 0.797 nan 8.370 nan 0.000 0.498 66 G N 3.580 112.314 108.800 -0.110 0.000 3.233 66 G HA2 -0.129 3.847 3.960 0.028 0.000 0.227 66 G HA3 -0.129 3.847 3.960 0.028 0.000 0.227 66 G C 1.062 175.905 174.900 -0.096 0.000 1.175 66 G CA -0.281 44.769 45.100 -0.084 0.000 0.781 66 G HN 0.491 nan 8.290 nan 0.000 0.542 67 N N -0.056 118.550 118.700 -0.156 0.000 2.684 67 N HA 0.157 4.914 4.740 0.028 0.000 0.220 67 N C 1.707 176.989 175.510 -0.380 0.000 1.037 67 N CA 1.585 54.547 53.050 -0.146 0.000 0.975 67 N CB 0.570 39.000 38.487 -0.095 0.000 1.426 67 N HN 0.294 nan 8.380 nan 0.000 0.450 68 G N 0.130 108.540 108.800 -0.651 0.000 2.352 68 G HA2 -0.259 3.718 3.960 0.028 0.000 0.204 68 G HA3 -0.259 3.718 3.960 0.028 0.000 0.204 68 G C 0.936 175.203 174.900 -1.055 0.000 1.004 68 G CA 0.661 44.857 45.100 -1.507 0.000 0.648 68 G HN 0.569 nan 8.290 nan 0.000 0.491 69 H N 1.390 120.120 119.070 -0.567 0.000 2.319 69 H HA 0.026 4.598 4.556 0.027 0.000 0.299 69 H C 2.603 177.892 175.328 -0.064 0.000 1.092 69 H CA 3.153 59.114 56.048 -0.146 0.000 1.302 69 H CB -0.849 28.887 29.762 -0.043 0.000 1.373 69 H HN 0.505 nan 8.280 nan 0.000 0.497 70 G N -1.063 107.527 108.800 -0.351 0.000 2.422 70 G HA2 -0.242 3.734 3.960 0.028 0.000 0.218 70 G HA3 -0.242 3.734 3.960 0.028 0.000 0.218 70 G C 1.800 176.615 174.900 -0.142 0.000 1.146 70 G CA 1.242 46.151 45.100 -0.318 0.000 0.769 70 G HN 0.516 nan 8.290 nan 0.000 0.547 71 T N -0.384 114.096 114.554 -0.123 0.000 2.788 71 T HA -0.101 4.266 4.350 0.028 0.000 0.268 71 T C 2.007 176.776 174.700 0.115 0.000 1.044 71 T CA 1.167 63.273 62.100 0.011 0.000 1.139 71 T CB -0.337 68.508 68.868 -0.037 0.000 0.867 71 T HN 0.393 nan 8.240 nan 0.000 0.454 72 H N 0.211 119.299 119.070 0.030 0.000 2.326 72 H HA -0.076 4.495 4.556 0.026 0.000 0.301 72 H C 2.400 177.779 175.328 0.085 0.000 1.081 72 H CA 1.577 57.710 56.048 0.142 0.000 1.334 72 H CB -0.444 29.527 29.762 0.350 0.000 1.385 72 H HN 0.342 nan 8.280 nan 0.000 0.504 73 C N 0.969 120.400 119.300 0.218 0.000 2.413 73 C HA -0.106 4.370 4.460 0.028 0.000 0.276 73 C C 3.236 178.235 174.990 0.015 0.000 1.236 73 C CA 1.059 60.144 59.018 0.111 0.000 1.735 73 C CB -1.273 26.501 27.740 0.057 0.000 2.031 73 C HN 0.699 nan 8.230 nan 0.000 0.474 74 A N 0.781 123.607 122.820 0.009 0.000 1.940 74 A HA 0.006 4.343 4.320 0.028 0.000 0.219 74 A C 2.400 180.071 177.584 0.146 0.000 1.176 74 A CA 2.172 54.207 52.037 -0.003 0.000 0.631 74 A CB -1.240 17.672 19.000 -0.147 0.000 0.814 74 A HN 0.580 nan 8.150 nan 0.000 0.446 75 G N -1.304 107.605 108.800 0.182 0.000 2.422 75 G HA2 -0.150 3.827 3.960 0.028 0.000 0.218 75 G HA3 -0.150 3.827 3.960 0.028 0.000 0.218 75 G C 1.539 176.394 174.900 -0.074 0.000 1.146 75 G CA 1.616 46.746 45.100 0.049 0.000 0.769 75 G HN 0.442 nan 8.290 nan 0.000 0.547 76 T N 0.659 115.117 114.554 -0.159 0.000 2.904 76 T HA -0.043 4.324 4.350 0.028 0.000 0.267 76 T C 2.565 177.110 174.700 -0.259 0.000 1.059 76 T CA 0.977 62.906 62.100 -0.285 0.000 1.137 76 T CB -0.077 68.566 68.868 -0.374 0.000 0.879 76 T HN 0.079 nan 8.240 nan 0.000 0.467 77 V N 0.707 120.535 119.914 -0.143 0.000 2.261 77 V HA 0.040 4.177 4.120 0.028 0.000 0.246 77 V C 2.289 178.326 176.094 -0.095 0.000 1.047 77 V CA 2.007 64.241 62.300 -0.110 0.000 1.015 77 V CB -0.593 31.186 31.823 -0.073 0.000 0.642 77 V HN 0.608 nan 8.190 nan 0.000 0.446 78 G N -0.746 108.029 108.800 -0.042 0.000 4.399 78 G HA2 0.170 4.146 3.960 0.028 0.000 0.268 78 G HA3 0.170 4.146 3.960 0.028 0.000 0.268 78 G C 0.270 175.197 174.900 0.045 0.000 1.038 78 G CA 0.584 45.672 45.100 -0.020 0.000 0.811 78 G HN 0.535 nan 8.290 nan 0.000 0.408 79 S N -0.335 115.391 115.700 0.043 0.000 2.584 79 S HA 0.257 4.744 4.470 0.028 0.000 0.270 79 S C 1.440 175.965 174.600 -0.124 0.000 1.346 79 S CA -0.167 57.991 58.200 -0.071 0.000 1.018 79 S CB 2.026 65.083 63.200 -0.239 0.000 0.899 79 S HN 0.306 nan 8.310 nan 0.000 0.542 80 R N 0.646 121.059 120.500 -0.144 0.000 2.081 80 R HA -0.103 4.254 4.340 0.028 0.000 0.235 80 R C 1.655 177.820 176.300 -0.224 0.000 1.131 80 R CA 2.053 58.068 56.100 -0.141 0.000 0.960 80 R CB -0.887 29.351 30.300 -0.104 0.000 0.856 80 R HN 0.851 nan 8.270 nan 0.000 0.436 81 T N -0.937 113.385 114.554 -0.387 0.000 2.983 81 T HA 0.010 4.377 4.350 0.028 0.000 0.250 81 T C 0.730 174.999 174.700 -0.717 0.000 1.037 81 T CA 0.794 62.506 62.100 -0.646 0.000 1.142 81 T CB -0.026 68.205 68.868 -1.062 0.000 0.876 81 T HN 0.291 nan 8.240 nan 0.000 0.455 82 Y N 1.233 121.417 120.300 -0.192 0.000 2.458 82 Y HA 0.519 5.082 4.550 0.022 0.000 0.256 82 Y C 1.399 177.130 175.900 -0.282 0.000 1.159 82 Y CA -1.174 56.786 58.100 -0.234 0.000 1.261 82 Y CB 0.081 38.383 38.460 -0.263 0.000 1.119 82 Y HN 0.125 nan 8.280 nan 0.000 0.524 83 G N -0.522 108.171 108.800 -0.179 0.000 2.410 83 G HA2 0.410 4.386 3.960 0.028 0.000 0.330 83 G HA3 0.410 4.386 3.960 0.028 0.000 0.330 83 G C 0.540 175.285 174.900 -0.258 0.000 1.142 83 G CA -0.400 44.579 45.100 -0.202 0.000 0.902 83 G HN 0.007 nan 8.290 nan 0.000 0.491 84 V N 1.331 121.082 119.914 -0.270 0.000 2.323 84 V HA 0.085 4.222 4.120 0.028 0.000 0.244 84 V C 1.896 177.911 176.094 -0.132 0.000 1.041 84 V CA 2.009 64.164 62.300 -0.241 0.000 1.025 84 V CB -0.352 31.350 31.823 -0.202 0.000 0.656 84 V HN 0.819 nan 8.190 nan 0.000 0.451 85 A N -0.267 122.494 122.820 -0.098 0.000 2.654 85 A HA 0.413 4.750 4.320 0.028 0.000 0.345 85 A C 0.835 178.380 177.584 -0.064 0.000 1.368 85 A CA -0.451 51.566 52.037 -0.033 0.000 0.895 85 A CB 0.155 19.168 19.000 0.022 0.000 1.143 85 A HN 0.392 nan 8.150 nan 0.000 0.490 86 K N 0.355 120.691 120.400 -0.107 0.000 2.525 86 K HA -0.011 4.325 4.320 0.028 0.000 0.192 86 K C 0.433 177.010 176.600 -0.038 0.000 1.029 86 K CA 0.871 57.101 56.287 -0.095 0.000 1.029 86 K CB 0.159 32.571 32.500 -0.147 0.000 0.814 86 K HN 0.414 nan 8.250 nan 0.000 0.503 87 K N -0.242 120.145 120.400 -0.022 0.000 2.447 87 K HA 0.082 4.419 4.320 0.028 0.000 0.205 87 K C 0.060 176.636 176.600 -0.040 0.000 1.059 87 K CA -0.032 56.245 56.287 -0.016 0.000 1.065 87 K CB 1.362 33.865 32.500 0.005 0.000 0.885 87 K HN -0.096 nan 8.250 nan 0.000 0.545 88 T N 1.033 115.552 114.554 -0.057 0.000 2.813 88 T HA 0.090 4.457 4.350 0.028 0.000 0.297 88 T C -0.246 174.351 174.700 -0.172 0.000 1.036 88 T CA -0.212 61.826 62.100 -0.103 0.000 1.044 88 T CB 0.481 69.288 68.868 -0.102 0.000 0.993 88 T HN -0.007 nan 8.240 nan 0.000 0.535 89 Q N 2.491 122.127 119.800 -0.273 0.000 2.256 89 Q HA 0.425 4.782 4.340 0.028 0.000 0.254 89 Q C -0.679 174.877 176.000 -0.740 0.000 0.916 89 Q CA -0.236 55.286 55.803 -0.467 0.000 0.932 89 Q CB 1.523 29.953 28.738 -0.514 0.000 1.207 89 Q HN 0.551 nan 8.270 nan 0.000 0.426 90 L N 3.222 124.020 121.223 -0.709 0.000 2.322 90 L HA 0.504 4.861 4.340 0.028 0.000 0.281 90 L C -0.867 175.590 176.870 -0.687 0.000 1.014 90 L CA -0.583 53.867 54.840 -0.650 0.000 0.815 90 L CB 0.764 42.546 42.059 -0.461 0.000 1.247 90 L HN 0.394 nan 8.230 nan 0.000 0.421 91 F N 0.915 120.663 119.950 -0.337 0.000 2.477 91 F HA 0.561 5.106 4.527 0.029 0.000 0.335 91 F C 0.761 176.465 175.800 -0.159 0.000 1.130 91 F CA -1.176 56.629 58.000 -0.325 0.000 0.948 91 F CB 1.794 40.394 39.000 -0.665 0.000 1.154 91 F HN 0.369 nan 8.300 nan 0.000 0.439 92 G N 1.963 110.807 108.800 0.073 0.000 2.338 92 G HA2 0.540 4.517 3.960 0.028 0.000 0.298 92 G HA3 0.540 4.517 3.960 0.028 0.000 0.298 92 G C -1.339 173.617 174.900 0.093 0.000 1.140 92 G CA -0.535 44.587 45.100 0.037 0.000 0.860 92 G HN 0.451 nan 8.290 nan 0.000 0.470 93 V N 2.867 122.849 119.914 0.113 0.000 2.380 93 V HA 0.299 4.436 4.120 0.028 0.000 0.286 93 V C 0.213 176.354 176.094 0.079 0.000 1.015 93 V CA -0.972 61.386 62.300 0.096 0.000 0.834 93 V CB 1.459 33.406 31.823 0.207 0.000 1.009 93 V HN 0.794 nan 8.190 nan 0.000 0.428 94 K N 3.906 124.341 120.400 0.058 0.000 2.183 94 K HA 0.284 4.621 4.320 0.028 0.000 0.272 94 K C 0.812 177.599 176.600 0.310 0.000 1.113 94 K CA -0.190 56.166 56.287 0.115 0.000 0.949 94 K CB 0.888 33.432 32.500 0.073 0.000 1.365 94 K HN 0.675 nan 8.250 nan 0.000 0.420 95 V N 2.195 122.262 119.914 0.254 0.000 3.590 95 V HA 0.232 4.369 4.120 0.028 0.000 0.265 95 V C 0.312 176.596 176.094 0.317 0.000 1.239 95 V CA -0.048 62.411 62.300 0.265 0.000 1.117 95 V CB -0.384 31.485 31.823 0.076 0.000 0.818 95 V HN 0.417 nan 8.190 nan 0.000 0.451 96 L N 2.454 123.774 121.223 0.162 0.000 2.317 96 L HA 0.567 4.924 4.340 0.028 0.000 0.281 96 L C -0.023 176.628 176.870 -0.366 0.000 1.024 96 L CA -0.846 53.987 54.840 -0.013 0.000 0.810 96 L CB 1.573 43.628 42.059 -0.007 0.000 1.240 96 L HN 0.293 nan 8.230 nan 0.000 0.427 97 D N -0.054 119.986 120.400 -0.598 0.000 2.380 97 D HA -0.020 4.636 4.640 0.028 0.000 0.254 97 D C 0.301 176.379 176.300 -0.370 0.000 1.288 97 D CA -0.372 53.130 54.000 -0.830 0.000 1.008 97 D CB 0.599 41.000 40.800 -0.665 0.000 1.099 97 D HN 0.371 nan 8.370 nan 0.000 0.537 98 D N -1.544 118.692 120.400 -0.274 0.000 2.371 98 D HA -0.049 4.608 4.640 0.028 0.000 0.221 98 D C 0.571 176.823 176.300 -0.080 0.000 0.986 98 D CA 0.521 54.434 54.000 -0.144 0.000 0.899 98 D CB -0.455 40.289 40.800 -0.095 0.000 0.902 98 D HN 0.446 nan 8.370 nan 0.000 0.530 99 N N -0.524 118.128 118.700 -0.080 0.000 2.336 99 N HA 0.142 4.899 4.740 0.028 0.000 0.189 99 N C 1.121 176.614 175.510 -0.028 0.000 1.113 99 N CA 0.364 53.391 53.050 -0.038 0.000 0.858 99 N CB 0.829 39.298 38.487 -0.029 0.000 0.970 99 N HN 0.076 nan 8.380 nan 0.000 0.471 100 G N 0.195 108.970 108.800 -0.041 0.000 2.136 100 G HA2 -0.257 3.720 3.960 0.028 0.000 0.242 100 G HA3 -0.257 3.720 3.960 0.028 0.000 0.242 100 G C -0.158 174.742 174.900 -0.000 0.000 0.989 100 G CA -0.012 45.093 45.100 0.008 0.000 0.682 100 G HN 0.294 nan 8.290 nan 0.000 0.522 101 S N -0.580 115.099 115.700 -0.035 0.000 2.549 101 S HA 0.852 5.339 4.470 0.028 0.000 0.297 101 S C 0.363 174.964 174.600 0.002 0.000 1.115 101 S CA 0.042 58.230 58.200 -0.019 0.000 1.059 101 S CB 2.093 65.279 63.200 -0.022 0.000 1.046 101 S HN 1.590 nan 8.310 nan 0.000 0.506 102 G N 1.315 110.128 108.800 0.022 0.000 2.766 102 G HA2 0.519 4.496 3.960 0.028 0.000 0.297 102 G HA3 0.519 4.496 3.960 0.028 0.000 0.297 102 G C -1.809 173.097 174.900 0.010 0.000 1.431 102 G CA -0.933 44.212 45.100 0.075 0.000 1.042 102 G HN 0.514 nan 8.290 nan 0.000 0.542 103 Q N 0.943 120.753 119.800 0.017 0.000 2.352 103 Q HA 0.260 4.616 4.340 0.028 0.000 0.260 103 Q C 0.498 176.520 176.000 0.037 0.000 0.976 103 Q CA -0.581 55.208 55.803 -0.024 0.000 0.881 103 Q CB 0.995 29.725 28.738 -0.013 0.000 1.235 103 Q HN 0.556 nan 8.270 nan 0.000 0.419 104 Y N 0.736 121.012 120.300 -0.041 0.000 2.207 104 Y HA -0.253 4.314 4.550 0.028 0.000 0.287 104 Y C 2.442 178.289 175.900 -0.088 0.000 1.156 104 Y CA 1.437 59.502 58.100 -0.057 0.000 1.182 104 Y CB -0.600 37.830 38.460 -0.051 0.000 0.979 104 Y HN 0.801 nan 8.280 nan 0.000 0.521 105 S N -1.080 114.663 115.700 0.070 0.000 2.382 105 S HA -0.175 4.312 4.470 0.028 0.000 0.228 105 S C 2.103 176.625 174.600 -0.131 0.000 1.027 105 S CA 1.952 60.134 58.200 -0.030 0.000 0.991 105 S CB -0.368 62.812 63.200 -0.033 0.000 0.823 105 S HN 0.510 nan 8.310 nan 0.000 0.469 106 T N 2.099 116.547 114.554 -0.176 0.000 2.812 106 T HA 0.121 4.488 4.350 0.028 0.000 0.264 106 T C 1.700 176.159 174.700 -0.402 0.000 1.042 106 T CA 1.310 63.163 62.100 -0.411 0.000 1.140 106 T CB -0.304 68.339 68.868 -0.375 0.000 0.870 106 T HN 0.397 nan 8.240 nan 0.000 0.445 107 I N 0.694 121.175 120.570 -0.149 0.000 2.208 107 I HA -0.154 4.033 4.170 0.028 0.000 0.245 107 I C 2.196 178.256 176.117 -0.095 0.000 1.097 107 I CA 1.333 62.592 61.300 -0.069 0.000 1.363 107 I CB -0.378 37.666 38.000 0.073 0.000 1.051 107 I HN 0.217 nan 8.210 nan 0.000 0.413 108 I N 0.669 121.179 120.570 -0.100 0.000 2.179 108 I HA -0.306 3.881 4.170 0.028 0.000 0.242 108 I C 2.795 178.857 176.117 -0.091 0.000 1.088 108 I CA 1.395 62.637 61.300 -0.098 0.000 1.357 108 I CB -0.477 37.465 38.000 -0.097 0.000 1.051 108 I HN 0.195 nan 8.210 nan 0.000 0.409 109 A N 0.857 123.584 122.820 -0.154 0.000 1.908 109 A HA -0.165 4.172 4.320 0.028 0.000 0.218 109 A C 2.431 180.019 177.584 0.007 0.000 1.181 109 A CA 1.996 53.965 52.037 -0.112 0.000 0.627 109 A CB -1.461 17.392 19.000 -0.246 0.000 0.818 109 A HN 0.480 nan 8.150 nan 0.000 0.445 110 G N -0.852 107.889 108.800 -0.099 0.000 2.422 110 G HA2 -0.210 3.767 3.960 0.028 0.000 0.218 110 G HA3 -0.210 3.767 3.960 0.028 0.000 0.218 110 G C 1.647 176.640 174.900 0.155 0.000 1.146 110 G CA 1.162 46.340 45.100 0.131 0.000 0.769 110 G HN 0.470 nan 8.290 nan 0.000 0.547 111 M N 0.457 120.085 119.600 0.046 0.000 2.099 111 M HA -0.032 4.465 4.480 0.028 0.000 0.262 111 M C 2.108 178.408 176.300 0.000 0.000 1.067 111 M CA 1.349 56.654 55.300 0.009 0.000 1.124 111 M CB -0.312 32.272 32.600 -0.027 0.000 1.353 111 M HN 0.064 nan 8.290 nan 0.000 0.410 112 D N 0.069 120.479 120.400 0.016 0.000 2.178 112 D HA -0.153 4.504 4.640 0.028 0.000 0.201 112 D C 1.667 177.979 176.300 0.021 0.000 0.980 112 D CA 1.101 55.102 54.000 0.003 0.000 0.842 112 D CB -0.341 40.463 40.800 0.007 0.000 0.948 112 D HN 0.291 nan 8.370 nan 0.000 0.472 113 F N 1.548 121.481 119.950 -0.029 0.000 2.095 113 F HA -0.257 4.287 4.527 0.028 0.000 0.298 113 F C 2.175 177.906 175.800 -0.115 0.000 1.104 113 F CA 1.228 59.212 58.000 -0.026 0.000 1.232 113 F CB -0.229 38.804 39.000 0.056 0.000 0.987 113 F HN -0.216 nan 8.300 nan 0.000 0.475 114 V N 0.737 120.544 119.914 -0.180 0.000 2.407 114 V HA -0.299 3.838 4.120 0.028 0.000 0.248 114 V C 2.772 178.570 176.094 -0.493 0.000 1.055 114 V CA 1.677 63.644 62.300 -0.556 0.000 1.049 114 V CB -1.607 29.867 31.823 -0.580 0.000 0.662 114 V HN 0.528 nan 8.190 nan 0.000 0.455 115 A N -0.735 121.913 122.820 -0.286 0.000 1.940 115 A HA -0.247 4.090 4.320 0.028 0.000 0.219 115 A C 2.547 180.005 177.584 -0.211 0.000 1.176 115 A CA 2.407 54.322 52.037 -0.204 0.000 0.631 115 A CB -0.593 18.332 19.000 -0.126 0.000 0.814 115 A HN 0.499 nan 8.150 nan 0.000 0.446 116 S N -0.908 114.634 115.700 -0.263 0.000 2.388 116 S HA -0.119 4.368 4.470 0.028 0.000 0.223 116 S C 1.771 176.177 174.600 -0.324 0.000 1.034 116 S CA 1.278 59.329 58.200 -0.249 0.000 0.963 116 S CB -0.369 62.698 63.200 -0.220 0.000 0.827 116 S HN 0.603 nan 8.310 nan 0.000 0.481 117 D N 1.430 121.496 120.400 -0.557 0.000 2.218 117 D HA -0.148 4.508 4.640 0.028 0.000 0.204 117 D C 2.002 178.152 176.300 -0.250 0.000 0.976 117 D CA 1.335 54.997 54.000 -0.564 0.000 0.853 117 D CB -0.144 40.029 40.800 -1.044 0.000 0.939 117 D HN 0.680 nan 8.370 nan 0.000 0.481 118 K N -0.179 120.116 120.400 -0.175 0.000 2.280 118 K HA -0.143 4.193 4.320 0.028 0.000 0.202 118 K C 1.281 177.862 176.600 -0.032 0.000 1.047 118 K CA 1.449 57.741 56.287 0.009 0.000 0.942 118 K CB -0.430 32.090 32.500 0.033 0.000 0.739 118 K HN 0.164 nan 8.250 nan 0.000 0.457 119 N N 0.623 119.272 118.700 -0.085 0.000 2.550 119 N HA -0.025 4.732 4.740 0.028 0.000 0.186 119 N C 0.546 176.014 175.510 -0.071 0.000 1.110 119 N CA 0.364 53.373 53.050 -0.068 0.000 0.912 119 N CB 0.086 38.528 38.487 -0.076 0.000 0.968 119 N HN 0.263 nan 8.380 nan 0.000 0.448 120 N N 0.227 118.868 118.700 -0.099 0.000 2.203 120 N HA 0.105 4.862 4.740 0.028 0.000 0.207 120 N C -0.512 174.934 175.510 -0.106 0.000 1.130 120 N CA 0.243 53.233 53.050 -0.100 0.000 0.861 120 N CB 0.547 38.959 38.487 -0.125 0.000 1.005 120 N HN 0.102 nan 8.380 nan 0.000 0.507 121 R N 0.365 120.816 120.500 -0.083 0.000 2.854 121 R HA 0.354 4.711 4.340 0.028 0.000 0.271 121 R C -0.668 175.652 176.300 0.033 0.000 0.996 121 R CA -0.718 55.349 56.100 -0.056 0.000 0.961 121 R CB 0.526 30.758 30.300 -0.113 0.000 1.182 121 R HN -0.125 nan 8.270 nan 0.000 0.479 122 N N 0.274 119.018 118.700 0.074 0.000 2.500 122 N HA 0.224 4.981 4.740 0.028 0.000 0.236 122 N C -1.058 174.503 175.510 0.086 0.000 1.022 122 N CA -0.064 53.025 53.050 0.064 0.000 0.935 122 N CB 0.409 38.923 38.487 0.046 0.000 1.147 122 N HN 0.436 nan 8.380 nan 0.000 0.512 123 c N 4.573 123.216 118.600 0.072 0.000 3.465 123 c HA 0.262 4.849 4.570 0.028 0.000 0.193 123 c C -1.032 173.079 174.090 0.035 0.000 1.515 123 c CA -0.943 55.425 56.329 0.066 0.000 1.340 123 c CB 0.640 43.217 42.510 0.112 0.000 1.928 123 c HN 0.603 nan 8.230 nan 0.000 0.510 124 P HA -0.141 nan 4.420 nan 0.000 0.219 124 P C 1.255 178.554 177.300 -0.003 0.000 1.146 124 P CA 1.505 64.609 63.100 0.006 0.000 0.808 124 P CB 0.278 31.978 31.700 0.000 0.000 0.779 125 K N -0.656 119.740 120.400 -0.007 0.000 2.400 125 K HA 0.297 4.634 4.320 0.028 0.000 0.194 125 K C 1.342 177.935 176.600 -0.013 0.000 1.033 125 K CA 0.612 56.887 56.287 -0.020 0.000 1.021 125 K CB 0.169 32.649 32.500 -0.033 0.000 0.808 125 K HN 0.287 nan 8.250 nan 0.000 0.505 126 G N -0.108 108.697 108.800 0.008 0.000 2.355 126 G HA2 -0.010 3.967 3.960 0.028 0.000 0.619 126 G HA3 -0.010 3.967 3.960 0.028 0.000 0.619 126 G C -1.614 173.316 174.900 0.049 0.000 1.337 126 G CA -0.922 44.191 45.100 0.021 0.000 0.993 126 G HN -0.122 nan 8.290 nan 0.000 0.599 127 V N -0.375 119.581 119.914 0.071 0.000 2.656 127 V HA 0.809 4.946 4.120 0.028 0.000 0.307 127 V C 0.091 176.255 176.094 0.116 0.000 1.051 127 V CA -0.757 61.621 62.300 0.131 0.000 0.893 127 V CB 1.663 33.592 31.823 0.178 0.000 0.999 127 V HN 1.034 nan 8.190 nan 0.000 0.426 128 V N 2.295 122.298 119.914 0.148 0.000 2.914 128 V HA 0.952 5.089 4.120 0.028 0.000 0.314 128 V C -0.081 176.123 176.094 0.184 0.000 1.084 128 V CA -0.608 61.764 62.300 0.120 0.000 0.963 128 V CB 2.126 33.996 31.823 0.078 0.000 1.025 128 V HN 1.077 nan 8.190 nan 0.000 0.432 129 A N 1.673 124.572 122.820 0.131 0.000 2.374 129 A HA 0.809 5.145 4.320 0.028 0.000 0.305 129 A C -0.562 177.078 177.584 0.094 0.000 1.053 129 A CA -0.499 51.624 52.037 0.144 0.000 0.726 129 A CB 1.908 20.962 19.000 0.089 0.000 1.229 129 A HN 0.718 nan 8.150 nan 0.000 0.431 130 S N 1.863 117.618 115.700 0.093 0.000 2.474 130 S HA 0.620 5.106 4.470 0.028 0.000 0.321 130 S C -0.896 173.742 174.600 0.063 0.000 1.080 130 S CA -0.378 57.861 58.200 0.066 0.000 1.106 130 S CB -0.045 63.184 63.200 0.048 0.000 0.984 130 S HN 0.568 nan 8.310 nan 0.000 0.464 131 L N 4.670 125.929 121.223 0.060 0.000 2.356 131 L HA 0.376 4.733 4.340 0.028 0.000 0.264 131 L C 0.110 177.026 176.870 0.077 0.000 1.029 131 L CA -0.281 54.596 54.840 0.061 0.000 0.897 131 L CB 1.359 43.447 42.059 0.050 0.000 1.256 131 L HN 0.541 nan 8.230 nan 0.000 0.444 132 S N 4.512 120.269 115.700 0.095 0.000 3.812 132 S HA 0.470 4.956 4.470 0.028 0.000 0.195 132 S C -0.303 174.417 174.600 0.202 0.000 1.460 132 S CA -0.422 57.873 58.200 0.159 0.000 1.052 132 S CB -0.572 62.778 63.200 0.249 0.000 1.385 132 S HN 0.391 nan 8.310 nan 0.000 0.490 133 L N -2.076 119.226 121.223 0.132 0.000 2.630 133 L HA 1.099 5.456 4.340 0.028 0.000 0.258 133 L C -0.282 176.654 176.870 0.109 0.000 1.072 133 L CA -0.878 54.039 54.840 0.128 0.000 0.885 133 L CB 0.764 42.900 42.059 0.129 0.000 1.502 133 L HN 0.180 nan 8.230 nan 0.000 0.406 134 G N -2.248 106.629 108.800 0.128 0.000 2.338 134 G HA2 0.695 4.671 3.960 0.028 0.000 0.295 134 G HA3 0.695 4.671 3.960 0.028 0.000 0.295 134 G C -1.167 173.862 174.900 0.215 0.000 1.461 134 G CA 0.159 45.363 45.100 0.174 0.000 0.817 134 G HN 1.367 nan 8.290 nan 0.000 0.556 135 G N -1.556 107.444 108.800 0.334 0.000 2.650 135 G HA2 0.806 4.783 3.960 0.028 0.000 0.310 135 G HA3 0.806 4.783 3.960 0.028 0.000 0.310 135 G C 0.292 175.438 174.900 0.410 0.000 1.270 135 G CA 0.475 45.767 45.100 0.321 0.000 0.810 135 G HN 1.630 nan 8.290 nan 0.000 0.493 136 G N -1.455 107.507 108.800 0.270 0.000 2.664 136 G HA2 0.397 4.374 3.960 0.028 0.000 0.242 136 G HA3 0.397 4.374 3.960 0.028 0.000 0.242 136 G C -0.232 174.765 174.900 0.162 0.000 1.225 136 G CA -0.131 45.040 45.100 0.119 0.000 0.849 136 G HN 0.796 nan 8.290 nan 0.000 0.581 137 Y N 0.643 120.913 120.300 -0.050 0.000 2.810 137 Y HA 0.289 4.856 4.550 0.028 0.000 0.332 137 Y C 0.636 176.537 175.900 0.002 0.000 1.243 137 Y CA 1.008 59.087 58.100 -0.034 0.000 1.537 137 Y CB 0.532 38.947 38.460 -0.075 0.000 1.265 137 Y HN 0.470 nan 8.280 nan 0.000 0.572 138 S N 3.850 119.063 115.700 -0.811 0.000 2.720 138 S HA 0.264 4.751 4.470 0.028 0.000 0.278 138 S C 0.482 174.602 174.600 -0.799 0.000 1.172 138 S CA -0.220 57.614 58.200 -0.608 0.000 1.019 138 S CB 0.650 63.568 63.200 -0.471 0.000 1.049 138 S HN 0.903 nan 8.310 nan 0.000 0.483 139 S N 3.810 119.188 115.700 -0.537 0.000 2.399 139 S HA -0.082 4.405 4.470 0.028 0.000 0.231 139 S C 1.732 176.192 174.600 -0.233 0.000 1.022 139 S CA 1.570 59.588 58.200 -0.303 0.000 0.983 139 S CB -0.569 62.610 63.200 -0.035 0.000 0.803 139 S HN 0.601 nan 8.310 nan 0.000 0.480 140 S N 1.288 116.854 115.700 -0.223 0.000 2.368 140 S HA 0.023 4.510 4.470 0.028 0.000 0.224 140 S C 1.949 176.404 174.600 -0.241 0.000 1.029 140 S CA 1.110 59.200 58.200 -0.183 0.000 0.988 140 S CB -0.504 62.611 63.200 -0.141 0.000 0.838 140 S HN 0.439 nan 8.310 nan 0.000 0.462 141 V N 2.841 122.527 119.914 -0.380 0.000 2.358 141 V HA -0.157 3.980 4.120 0.028 0.000 0.246 141 V C 2.094 178.019 176.094 -0.282 0.000 1.047 141 V CA 1.582 63.631 62.300 -0.418 0.000 1.035 141 V CB -0.848 30.532 31.823 -0.739 0.000 0.658 141 V HN 0.382 nan 8.190 nan 0.000 0.452 142 N N 0.037 118.562 118.700 -0.292 0.000 2.120 142 N HA -0.156 4.601 4.740 0.028 0.000 0.188 142 N C 2.131 177.568 175.510 -0.122 0.000 1.024 142 N CA 1.793 54.731 53.050 -0.186 0.000 0.852 142 N CB -0.577 37.800 38.487 -0.183 0.000 1.003 142 N HN 0.414 nan 8.380 nan 0.000 0.424 143 S N -0.013 115.613 115.700 -0.124 0.000 2.382 143 S HA -0.009 4.478 4.470 0.028 0.000 0.228 143 S C 1.919 176.473 174.600 -0.076 0.000 1.027 143 S CA 1.175 59.326 58.200 -0.081 0.000 0.991 143 S CB -0.280 62.876 63.200 -0.074 0.000 0.823 143 S HN 0.397 nan 8.310 nan 0.000 0.469 144 A N 1.356 124.118 122.820 -0.097 0.000 1.902 144 A HA 0.167 4.504 4.320 0.028 0.000 0.217 144 A C 2.469 180.012 177.584 -0.068 0.000 1.181 144 A CA 1.876 53.864 52.037 -0.082 0.000 0.623 144 A CB -1.400 17.542 19.000 -0.096 0.000 0.818 144 A HN 0.745 nan 8.150 nan 0.000 0.443 145 A N -0.169 122.606 122.820 -0.074 0.000 1.902 145 A HA 0.149 4.486 4.320 0.028 0.000 0.217 145 A C 2.499 180.060 177.584 -0.039 0.000 1.181 145 A CA 2.121 54.127 52.037 -0.052 0.000 0.623 145 A CB -0.999 17.971 19.000 -0.050 0.000 0.818 145 A HN 1.070 nan 8.150 nan 0.000 0.443 146 A N -0.223 122.572 122.820 -0.041 0.000 1.902 146 A HA -0.166 4.171 4.320 0.028 0.000 0.217 146 A C 2.252 179.818 177.584 -0.029 0.000 1.181 146 A CA 1.509 53.529 52.037 -0.028 0.000 0.623 146 A CB -0.465 18.520 19.000 -0.025 0.000 0.818 146 A HN 0.554 nan 8.150 nan 0.000 0.443 147 R N -1.227 119.251 120.500 -0.037 0.000 2.081 147 R HA -0.116 4.241 4.340 0.028 0.000 0.235 147 R C 2.123 178.398 176.300 -0.042 0.000 1.131 147 R CA 1.408 57.486 56.100 -0.038 0.000 0.960 147 R CB -0.628 29.647 30.300 -0.042 0.000 0.856 147 R HN 0.481 nan 8.270 nan 0.000 0.436 148 L N 1.476 122.671 121.223 -0.047 0.000 2.012 148 L HA -0.239 4.118 4.340 0.028 0.000 0.210 148 L C 2.422 179.267 176.870 -0.041 0.000 1.073 148 L CA 1.925 56.732 54.840 -0.056 0.000 0.748 148 L CB -0.697 41.328 42.059 -0.056 0.000 0.891 148 L HN 0.083 nan 8.230 nan 0.000 0.431 149 Q N -0.307 119.477 119.800 -0.026 0.000 2.061 149 Q HA -0.199 4.158 4.340 0.028 0.000 0.204 149 Q C 2.359 178.350 176.000 -0.013 0.000 0.984 149 Q CA 2.592 58.388 55.803 -0.013 0.000 0.846 149 Q CB -0.535 28.200 28.738 -0.005 0.000 0.902 149 Q HN 0.742 nan 8.270 nan 0.000 0.421 150 S N -0.459 115.231 115.700 -0.017 0.000 2.400 150 S HA -0.206 4.281 4.470 0.028 0.000 0.232 150 S C 2.001 176.589 174.600 -0.020 0.000 1.025 150 S CA 1.423 59.614 58.200 -0.016 0.000 0.993 150 S CB -0.996 62.194 63.200 -0.017 0.000 0.808 150 S HN 0.540 nan 8.310 nan 0.000 0.478 151 S N 0.941 116.623 115.700 -0.030 0.000 2.507 151 S HA 0.335 4.821 4.470 0.028 0.000 0.235 151 S C 1.468 176.049 174.600 -0.030 0.000 0.988 151 S CA 0.625 58.803 58.200 -0.037 0.000 0.944 151 S CB -0.740 62.426 63.200 -0.057 0.000 0.762 151 S HN 1.700 nan 8.310 nan 0.000 0.526 152 G N -0.403 108.385 108.800 -0.020 0.000 2.151 152 G HA2 -0.108 3.869 3.960 0.028 0.000 0.156 152 G HA3 -0.108 3.869 3.960 0.028 0.000 0.156 152 G C -0.317 174.583 174.900 -0.000 0.000 1.017 152 G CA -0.245 44.850 45.100 -0.009 0.000 0.686 152 G HN 0.676 nan 8.290 nan 0.000 0.503 153 V N 1.994 121.906 119.914 -0.004 0.000 2.495 153 V HA 0.643 4.780 4.120 0.028 0.000 0.298 153 V C 0.726 176.832 176.094 0.020 0.000 1.031 153 V CA -0.994 61.313 62.300 0.011 0.000 0.871 153 V CB 1.804 33.617 31.823 -0.017 0.000 0.988 153 V HN 0.424 nan 8.190 nan 0.000 0.432 154 M N 5.991 125.613 119.600 0.037 0.000 2.350 154 M HA 0.256 4.753 4.480 0.028 0.000 0.338 154 M C -0.896 175.430 176.300 0.044 0.000 1.559 154 M CA 0.286 55.610 55.300 0.040 0.000 1.217 154 M CB 0.526 33.154 32.600 0.047 0.000 1.808 154 M HN 0.437 nan 8.290 nan 0.000 0.458 155 V N 5.919 125.853 119.914 0.033 0.000 2.364 155 V HA 0.558 4.694 4.120 0.028 0.000 0.272 155 V C 0.350 176.466 176.094 0.037 0.000 1.036 155 V CA -0.747 61.572 62.300 0.031 0.000 0.880 155 V CB 0.731 32.563 31.823 0.014 0.000 0.991 155 V HN 0.896 nan 8.190 nan 0.000 0.460 156 A N 5.526 128.372 122.820 0.044 0.000 2.303 156 A HA 0.871 5.208 4.320 0.028 0.000 0.320 156 A C -0.470 177.139 177.584 0.043 0.000 1.192 156 A CA -0.527 51.537 52.037 0.045 0.000 0.821 156 A CB 1.531 20.563 19.000 0.054 0.000 1.188 156 A HN 1.309 nan 8.150 nan 0.000 0.492 157 V N 0.010 119.945 119.914 0.034 0.000 2.823 157 V HA 0.913 5.050 4.120 0.028 0.000 0.312 157 V C 0.257 176.370 176.094 0.031 0.000 1.072 157 V CA -0.529 61.793 62.300 0.036 0.000 0.937 157 V CB 1.214 33.054 31.823 0.028 0.000 1.013 157 V HN 1.723 nan 8.190 nan 0.000 0.430 158 A N 2.942 125.788 122.820 0.043 0.000 2.477 158 A HA 0.684 5.021 4.320 0.028 0.000 0.246 158 A C 1.491 179.079 177.584 0.007 0.000 1.078 158 A CA 0.271 52.329 52.037 0.035 0.000 0.770 158 A CB 0.631 19.663 19.000 0.054 0.000 1.011 158 A HN 2.152 nan 8.150 nan 0.000 0.494 159 A N 2.191 124.998 122.820 -0.022 0.000 2.015 159 A HA 0.448 4.785 4.320 0.028 0.000 0.219 159 A C 1.484 179.018 177.584 -0.083 0.000 1.163 159 A CA 1.612 53.619 52.037 -0.050 0.000 0.646 159 A CB -0.849 18.093 19.000 -0.097 0.000 0.806 159 A HN 2.844 nan 8.150 nan 0.000 0.448 160 G N -1.642 107.114 108.800 -0.073 0.000 2.539 160 G HA2 0.018 3.994 3.960 0.028 0.000 0.686 160 G HA3 0.018 3.994 3.960 0.028 0.000 0.686 160 G C -0.765 174.083 174.900 -0.085 0.000 1.258 160 G CA -0.234 44.769 45.100 -0.161 0.000 0.846 160 G HN 0.229 nan 8.290 nan 0.000 0.647 161 N N 0.886 119.533 118.700 -0.088 0.000 2.458 161 N HA 0.158 4.915 4.740 0.028 0.000 0.274 161 N C 0.782 176.310 175.510 0.030 0.000 1.242 161 N CA -0.353 52.734 53.050 0.062 0.000 0.904 161 N CB 0.310 38.757 38.487 -0.067 0.000 1.206 161 N HN 0.534 nan 8.380 nan 0.000 0.510 162 N N 0.756 119.410 118.700 -0.076 0.000 2.236 162 N HA -0.002 4.755 4.740 0.028 0.000 0.196 162 N C -0.038 175.496 175.510 0.040 0.000 1.114 162 N CA -0.051 52.970 53.050 -0.048 0.000 0.859 162 N CB 0.354 38.745 38.487 -0.160 0.000 0.982 162 N HN 0.358 nan 8.380 nan 0.000 0.493 163 N N 0.657 119.407 118.700 0.083 0.000 2.714 163 N HA -0.233 4.523 4.740 0.028 0.000 0.252 163 N C -0.829 174.776 175.510 0.159 0.000 1.014 163 N CA 0.198 53.355 53.050 0.179 0.000 0.735 163 N CB -0.523 38.079 38.487 0.193 0.000 0.924 163 N HN 0.345 nan 8.380 nan 0.000 0.540 164 A N 0.093 122.816 122.820 -0.162 0.000 2.564 164 A HA 0.416 4.752 4.320 0.028 0.000 0.288 164 A C -0.993 176.109 177.584 -0.804 0.000 1.164 164 A CA -0.632 51.222 52.037 -0.305 0.000 0.712 164 A CB 1.234 20.253 19.000 0.032 0.000 1.303 164 A HN 0.306 nan 8.150 nan 0.000 0.418 165 D N 0.915 121.015 120.400 -0.501 0.000 2.371 165 D HA 0.347 5.004 4.640 0.028 0.000 0.256 165 D C 1.213 177.495 176.300 -0.030 0.000 1.193 165 D CA 0.716 54.518 54.000 -0.330 0.000 0.881 165 D CB 1.470 42.243 40.800 -0.045 0.000 1.143 165 D HN 0.571 nan 8.370 nan 0.000 0.473 166 A N 4.669 127.473 122.820 -0.027 0.000 2.216 166 A HA -0.168 4.169 4.320 0.028 0.000 0.214 166 A C 1.964 179.668 177.584 0.200 0.000 1.160 166 A CA 0.912 53.038 52.037 0.149 0.000 0.725 166 A CB -0.299 18.724 19.000 0.038 0.000 0.784 166 A HN 0.751 nan 8.150 nan 0.000 0.472 167 R N -0.144 120.421 120.500 0.107 0.000 2.200 167 R HA -0.087 4.270 4.340 0.028 0.000 0.234 167 R C 0.811 177.142 176.300 0.052 0.000 1.127 167 R CA 2.000 58.143 56.100 0.072 0.000 0.989 167 R CB -0.763 29.548 30.300 0.018 0.000 0.869 167 R HN 0.531 nan 8.270 nan 0.000 0.459 168 N N -0.996 117.702 118.700 -0.003 0.000 2.268 168 N HA 0.110 4.866 4.740 0.028 0.000 0.204 168 N C -1.155 174.073 175.510 -0.471 0.000 1.124 168 N CA -0.177 52.729 53.050 -0.240 0.000 0.838 168 N CB 0.347 38.600 38.487 -0.389 0.000 0.994 168 N HN 0.154 nan 8.380 nan 0.000 0.489 169 Y N -0.875 119.509 120.300 0.140 0.000 2.545 169 Y HA 0.523 5.090 4.550 0.029 0.000 0.348 169 Y C -0.169 175.786 175.900 0.091 0.000 1.002 169 Y CA -1.030 57.140 58.100 0.116 0.000 1.039 169 Y CB 1.926 40.426 38.460 0.067 0.000 1.271 169 Y HN -0.269 nan 8.280 nan 0.000 0.467 170 S N 2.426 118.239 115.700 0.187 0.000 2.536 170 S HA 0.338 4.825 4.470 0.028 0.000 0.287 170 S C -2.420 172.200 174.600 0.033 0.000 1.101 170 S CA -1.298 56.905 58.200 0.005 0.000 0.950 170 S CB 2.096 65.148 63.200 -0.247 0.000 1.056 170 S HN 0.481 nan 8.310 nan 0.000 0.481 171 P HA 0.149 nan 4.420 nan 0.000 0.249 171 P C 0.957 178.266 177.300 0.015 0.000 1.241 171 P CA 0.107 63.183 63.100 -0.040 0.000 0.781 171 P CB -0.159 31.514 31.700 -0.046 0.000 1.088 172 A N 1.718 124.575 122.820 0.062 0.000 1.948 172 A HA -0.207 4.130 4.320 0.028 0.000 0.220 172 A C 2.286 179.915 177.584 0.074 0.000 1.177 172 A CA 2.430 54.508 52.037 0.067 0.000 0.636 172 A CB -1.454 17.601 19.000 0.090 0.000 0.815 172 A HN 0.423 nan 8.150 nan 0.000 0.449 173 S N -0.568 115.197 115.700 0.107 0.000 2.603 173 S HA 0.087 4.574 4.470 0.028 0.000 0.220 173 S C 0.544 175.204 174.600 0.099 0.000 0.967 173 S CA 0.485 58.762 58.200 0.128 0.000 0.920 173 S CB -0.203 63.134 63.200 0.229 0.000 0.773 173 S HN 0.500 nan 8.310 nan 0.000 0.529 174 E N 3.102 123.334 120.200 0.053 0.000 2.265 174 E HA 0.249 4.616 4.350 0.028 0.000 0.272 174 E C -1.885 174.735 176.600 0.033 0.000 1.067 174 E CA -2.382 54.037 56.400 0.032 0.000 0.900 174 E CB 0.888 30.584 29.700 -0.006 0.000 1.017 174 E HN 0.098 nan 8.360 nan 0.000 0.431 175 P HA -0.125 nan 4.420 nan 0.000 0.218 175 P C 0.779 178.094 177.300 0.025 0.000 1.149 175 P CA 1.306 64.425 63.100 0.033 0.000 0.817 175 P CB 0.170 31.890 31.700 0.033 0.000 0.785 176 S N -1.661 114.051 115.700 0.019 0.000 2.562 176 S HA 0.087 4.573 4.470 0.028 0.000 0.221 176 S C 0.852 175.462 174.600 0.016 0.000 0.975 176 S CA -0.034 58.176 58.200 0.016 0.000 0.918 176 S CB -1.297 61.909 63.200 0.010 0.000 0.772 176 S HN 0.060 nan 8.310 nan 0.000 0.531 177 V N -1.996 117.928 119.914 0.016 0.000 3.093 177 V HA 0.616 4.752 4.120 0.028 0.000 0.320 177 V C 0.164 176.272 176.094 0.023 0.000 1.093 177 V CA -1.480 60.831 62.300 0.017 0.000 1.016 177 V CB 0.923 32.752 31.823 0.010 0.000 1.096 177 V HN 0.249 nan 8.190 nan 0.000 0.452 178 c N 2.246 120.862 118.600 0.027 0.000 2.256 178 c HA 0.630 5.217 4.570 0.028 0.000 0.333 178 c C 0.710 174.809 174.090 0.016 0.000 1.183 178 c CA 0.136 56.482 56.329 0.028 0.000 1.692 178 c CB -0.972 41.563 42.510 0.042 0.000 2.274 178 c HN 1.010 nan 8.230 nan 0.000 0.509 179 T N 5.386 119.940 114.554 0.001 0.000 2.744 179 T HA 0.415 4.782 4.350 0.028 0.000 0.291 179 T C -0.247 174.410 174.700 -0.071 0.000 0.957 179 T CA -0.221 61.867 62.100 -0.021 0.000 1.002 179 T CB 0.923 69.782 68.868 -0.015 0.000 0.919 179 T HN 0.483 nan 8.240 nan 0.000 0.468 180 V N 3.437 123.305 119.914 -0.077 0.000 2.357 180 V HA 0.647 4.784 4.120 0.028 0.000 0.284 180 V C 0.868 176.841 176.094 -0.202 0.000 1.018 180 V CA -0.846 61.381 62.300 -0.121 0.000 0.841 180 V CB 1.423 33.234 31.823 -0.020 0.000 0.991 180 V HN 1.000 nan 8.190 nan 0.000 0.437 181 G N 3.047 111.541 108.800 -0.509 0.000 2.547 181 G HA2 0.695 4.672 3.960 0.028 0.000 0.291 181 G HA3 0.695 4.672 3.960 0.028 0.000 0.291 181 G C -0.374 174.451 174.900 -0.124 0.000 1.211 181 G CA -0.140 44.612 45.100 -0.581 0.000 0.950 181 G HN 1.077 nan 8.290 nan 0.000 0.504 182 A N -0.153 122.779 122.820 0.186 0.000 2.337 182 A HA 0.806 5.142 4.320 0.028 0.000 0.329 182 A C 0.251 178.029 177.584 0.323 0.000 1.146 182 A CA -0.123 52.077 52.037 0.273 0.000 0.800 182 A CB 1.404 20.561 19.000 0.262 0.000 1.220 182 A HN 1.596 nan 8.150 nan 0.000 0.472 183 S N 0.823 116.686 115.700 0.271 0.000 2.677 183 S HA 0.792 5.279 4.470 0.028 0.000 0.304 183 S C -0.760 173.981 174.600 0.236 0.000 1.108 183 S CA -0.457 57.847 58.200 0.174 0.000 0.944 183 S CB 1.586 64.874 63.200 0.147 0.000 1.127 183 S HN 0.854 nan 8.310 nan 0.000 0.511 184 D N -0.544 119.906 120.400 0.083 0.000 2.494 184 D HA 0.318 4.975 4.640 0.028 0.000 0.259 184 D C 0.874 176.832 176.300 -0.571 0.000 1.109 184 D CA -1.119 52.835 54.000 -0.076 0.000 1.040 184 D CB 0.666 41.417 40.800 -0.083 0.000 1.175 184 D HN 0.548 nan 8.370 nan 0.000 0.584 185 R N -0.735 118.959 120.500 -1.343 0.000 2.285 185 R HA -0.102 4.254 4.340 0.028 0.000 0.213 185 R C 0.100 175.765 176.300 -1.059 0.000 1.068 185 R CA 0.769 55.764 56.100 -1.842 0.000 1.004 185 R CB -0.226 28.791 30.300 -2.138 0.000 0.873 185 R HN 0.541 nan 8.270 nan 0.000 0.467 186 Y N 0.618 120.689 120.300 -0.382 0.000 2.571 186 Y HA 0.219 4.777 4.550 0.014 0.000 0.275 186 Y C -0.201 175.606 175.900 -0.155 0.000 1.179 186 Y CA -0.675 57.294 58.100 -0.217 0.000 1.242 186 Y CB 0.429 38.782 38.460 -0.179 0.000 1.126 186 Y HN 0.073 nan 8.280 nan 0.000 0.524 187 D N 0.386 120.739 120.400 -0.077 0.000 2.945 187 D HA -0.211 4.446 4.640 0.028 0.000 0.225 187 D C -0.163 176.099 176.300 -0.063 0.000 1.158 187 D CA 0.596 54.566 54.000 -0.049 0.000 0.805 187 D CB -0.892 39.886 40.800 -0.036 0.000 1.098 187 D HN 0.417 nan 8.370 nan 0.000 0.426 188 R N 0.289 120.756 120.500 -0.054 0.000 2.486 188 R HA 0.422 4.778 4.340 0.028 0.000 0.286 188 R C 0.811 177.047 176.300 -0.108 0.000 0.999 188 R CA -0.839 55.214 56.100 -0.078 0.000 0.993 188 R CB 1.423 31.693 30.300 -0.049 0.000 1.084 188 R HN 0.039 nan 8.270 nan 0.000 0.487 189 R N 1.501 121.908 120.500 -0.156 0.000 2.538 189 R HA -0.019 4.338 4.340 0.028 0.000 0.282 189 R C -0.589 175.635 176.300 -0.126 0.000 1.009 189 R CA 0.299 56.313 56.100 -0.142 0.000 1.063 189 R CB 0.446 30.669 30.300 -0.129 0.000 0.945 189 R HN 0.574 nan 8.270 nan 0.000 0.414 190 S N 2.477 118.072 115.700 -0.174 0.000 2.552 190 S HA -0.076 4.411 4.470 0.028 0.000 0.289 190 S C 1.450 175.744 174.600 -0.510 0.000 1.304 190 S CA 0.091 58.019 58.200 -0.453 0.000 1.063 190 S CB 1.255 63.923 63.200 -0.887 0.000 0.848 190 S HN 0.827 nan 8.310 nan 0.000 0.499 191 S N 2.245 117.711 115.700 -0.390 0.000 2.419 191 S HA -0.156 4.331 4.470 0.028 0.000 0.233 191 S C 1.288 175.843 174.600 -0.075 0.000 1.016 191 S CA 1.087 59.199 58.200 -0.147 0.000 0.974 191 S CB -0.654 62.536 63.200 -0.016 0.000 0.786 191 S HN 0.829 nan 8.310 nan 0.000 0.492 192 F N 1.394 121.393 119.950 0.080 0.000 2.776 192 F HA 0.509 5.051 4.527 0.025 0.000 0.300 192 F C 0.884 176.728 175.800 0.073 0.000 1.116 192 F CA -0.737 57.301 58.000 0.064 0.000 1.375 192 F CB -0.867 38.154 39.000 0.034 0.000 1.109 192 F HN 0.099 nan 8.300 nan 0.000 0.585 193 S N 1.657 117.280 115.700 -0.127 0.000 2.533 193 S HA 0.114 4.600 4.470 0.028 0.000 0.282 193 S C 0.247 174.943 174.600 0.161 0.000 1.304 193 S CA -0.451 57.801 58.200 0.086 0.000 1.063 193 S CB -0.335 62.905 63.200 0.067 0.000 0.881 193 S HN 0.502 nan 8.310 nan 0.000 0.493 194 N N 2.158 120.895 118.700 0.062 0.000 2.340 194 N HA 0.339 5.096 4.740 0.028 0.000 0.236 194 N C -0.612 174.928 175.510 0.050 0.000 1.296 194 N CA 0.301 53.299 53.050 -0.085 0.000 0.896 194 N CB 0.311 38.684 38.487 -0.190 0.000 1.127 194 N HN 0.737 nan 8.380 nan 0.000 0.442 195 Y N -2.683 117.668 120.300 0.084 0.000 2.974 195 Y HA 0.794 5.360 4.550 0.027 0.000 0.310 195 Y C 0.071 176.028 175.900 0.095 0.000 1.551 195 Y CA -0.854 57.316 58.100 0.117 0.000 1.084 195 Y CB 0.657 39.213 38.460 0.160 0.000 1.446 195 Y HN 0.716 nan 8.280 nan 0.000 0.472 196 G N -0.184 108.845 108.800 0.382 0.000 2.423 196 G HA2 0.144 4.121 3.960 0.028 0.000 0.684 196 G HA3 0.144 4.121 3.960 0.028 0.000 0.684 196 G C 0.332 175.321 174.900 0.148 0.000 1.309 196 G CA -0.104 45.142 45.100 0.242 0.000 0.950 196 G HN 1.568 nan 8.290 nan 0.000 0.587 197 S N -1.377 114.389 115.700 0.110 0.000 2.419 197 S HA -0.092 4.394 4.470 0.028 0.000 0.235 197 S C 2.306 176.941 174.600 0.059 0.000 1.019 197 S CA 2.298 60.542 58.200 0.074 0.000 0.982 197 S CB -0.027 63.209 63.200 0.060 0.000 0.789 197 S HN 1.865 nan 8.310 nan 0.000 0.490 198 V N 0.614 120.563 119.914 0.057 0.000 3.217 198 V HA 0.253 4.390 4.120 0.028 0.000 0.264 198 V C 0.537 176.647 176.094 0.026 0.000 1.135 198 V CA 0.344 62.670 62.300 0.044 0.000 1.142 198 V CB -0.675 31.180 31.823 0.053 0.000 0.754 198 V HN 0.393 nan 8.190 nan 0.000 0.484 199 L N 0.987 122.221 121.223 0.017 0.000 2.453 199 L HA 0.178 4.534 4.340 0.028 0.000 0.272 199 L C 1.309 178.176 176.870 -0.006 0.000 1.182 199 L CA 0.941 55.760 54.840 -0.035 0.000 0.858 199 L CB 0.470 42.472 42.059 -0.094 0.000 1.120 199 L HN 0.230 nan 8.230 nan 0.000 0.474 200 D N 2.091 122.477 120.400 -0.023 0.000 2.380 200 D HA 0.223 4.880 4.640 0.028 0.000 0.212 200 D C -0.024 176.297 176.300 0.035 0.000 1.021 200 D CA 0.615 54.625 54.000 0.017 0.000 0.884 200 D CB 1.258 42.072 40.800 0.023 0.000 1.001 200 D HN 0.256 nan 8.370 nan 0.000 0.506 201 I N -0.645 119.915 120.570 -0.016 0.000 2.897 201 I HA 0.271 4.458 4.170 0.028 0.000 0.299 201 I C -2.015 174.052 176.117 -0.083 0.000 1.527 201 I CA -0.690 60.641 61.300 0.051 0.000 0.979 201 I CB 1.900 39.942 38.000 0.070 0.000 1.360 201 I HN -0.351 nan 8.210 nan 0.000 0.495 202 F N 3.381 123.365 119.950 0.056 0.000 2.492 202 F HA 0.879 5.423 4.527 0.027 0.000 0.327 202 F C 0.765 176.591 175.800 0.044 0.000 1.079 202 F CA -0.174 57.857 58.000 0.052 0.000 0.967 202 F CB 2.199 41.225 39.000 0.044 0.000 1.169 202 F HN 0.497 nan 8.300 nan 0.000 0.472 203 G N 1.281 110.196 108.800 0.192 0.000 2.680 203 G HA2 0.616 4.593 3.960 0.028 0.000 0.290 203 G HA3 0.616 4.593 3.960 0.028 0.000 0.290 203 G C -3.263 171.633 174.900 -0.007 0.000 1.355 203 G CA -2.082 43.054 45.100 0.059 0.000 0.903 203 G HN 0.225 nan 8.290 nan 0.000 0.474 204 P HA 0.199 nan 4.420 nan 0.000 0.262 204 P C 0.633 177.843 177.300 -0.151 0.000 1.199 204 P CA 0.567 63.440 63.100 -0.378 0.000 0.763 204 P CB 1.206 32.149 31.700 -1.261 0.000 0.790 205 G N 1.799 110.712 108.800 0.189 0.000 3.314 205 G HA2 0.047 4.024 3.960 0.028 0.000 0.230 205 G HA3 0.047 4.024 3.960 0.028 0.000 0.230 205 G C -0.133 175.032 174.900 0.441 0.000 1.058 205 G CA 0.120 45.403 45.100 0.304 0.000 0.926 205 G HN 0.413 nan 8.290 nan 0.000 0.564 206 T N 1.513 116.364 114.554 0.496 0.000 2.771 206 T HA 0.484 4.851 4.350 0.028 0.000 0.281 206 T C 0.371 175.368 174.700 0.495 0.000 0.982 206 T CA 0.083 62.459 62.100 0.461 0.000 0.978 206 T CB 1.348 70.404 68.868 0.313 0.000 0.930 206 T HN 0.230 nan 8.240 nan 0.000 0.447 207 S N 2.392 118.298 115.700 0.344 0.000 3.766 207 S HA -0.108 4.379 4.470 0.028 0.000 0.416 207 S C -0.061 174.769 174.600 0.384 0.000 0.902 207 S CA -0.139 58.246 58.200 0.309 0.000 1.283 207 S CB -1.169 62.187 63.200 0.259 0.000 0.891 207 S HN 0.569 nan 8.310 nan 0.000 0.556 208 I N 1.932 122.660 120.570 0.263 0.000 2.307 208 I HA 0.347 4.534 4.170 0.028 0.000 0.289 208 I C 0.265 176.500 176.117 0.197 0.000 1.021 208 I CA -0.749 60.664 61.300 0.187 0.000 1.224 208 I CB 1.038 39.175 38.000 0.228 0.000 1.376 208 I HN 0.379 nan 8.210 nan 0.000 0.470 209 L N 6.605 127.875 121.223 0.078 0.000 2.360 209 L HA 0.484 4.841 4.340 0.028 0.000 0.276 209 L C 0.242 176.932 176.870 -0.300 0.000 1.121 209 L CA 1.056 55.874 54.840 -0.036 0.000 0.845 209 L CB 0.886 42.944 42.059 -0.001 0.000 1.143 209 L HN 0.740 nan 8.230 nan 0.000 0.452 210 S N 1.637 116.984 115.700 -0.588 0.000 2.727 210 S HA 0.616 5.103 4.470 0.028 0.000 0.278 210 S C -0.775 173.363 174.600 -0.771 0.000 1.186 210 S CA -0.087 57.552 58.200 -0.935 0.000 0.836 210 S CB 0.831 63.332 63.200 -1.165 0.000 1.186 210 S HN 0.884 nan 8.310 nan 0.000 0.499 211 T N 0.535 114.735 114.554 -0.589 0.000 2.903 211 T HA 0.384 4.751 4.350 0.028 0.000 0.314 211 T C -0.398 174.374 174.700 0.121 0.000 1.078 211 T CA -0.221 61.666 62.100 -0.356 0.000 1.114 211 T CB 0.341 68.829 68.868 -0.633 0.000 0.987 211 T HN 0.546 nan 8.240 nan 0.000 0.548 212 W N 2.223 123.524 121.300 0.001 0.000 3.047 212 W HA 0.494 5.173 4.660 0.032 0.000 0.341 212 W C -0.420 176.201 176.519 0.170 0.000 1.225 212 W CA -1.648 55.760 57.345 0.106 0.000 1.150 212 W CB 1.622 31.134 29.460 0.087 0.000 1.470 212 W HN 0.927 nan 8.180 nan 0.000 0.578 213 I N 0.705 121.164 120.570 -0.185 0.000 3.060 213 I HA 0.486 4.673 4.170 0.028 0.000 0.285 213 I C 1.129 177.315 176.117 0.115 0.000 1.190 213 I CA 1.024 62.291 61.300 -0.054 0.000 1.363 213 I CB 0.144 38.015 38.000 -0.215 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.291 111.128 108.800 0.062 0.000 2.176 214 G HA2 -0.044 3.932 3.960 0.028 0.000 0.252 214 G HA3 -0.044 3.932 3.960 0.028 0.000 0.252 214 G C 0.954 175.853 174.900 -0.001 0.000 1.024 214 G CA 0.319 45.447 45.100 0.047 0.000 0.755 214 G HN 2.264 nan 8.290 nan 0.000 0.507 215 G N -1.581 107.171 108.800 -0.081 0.000 2.249 215 G HA2 0.102 4.079 3.960 0.028 0.000 0.273 215 G HA3 0.102 4.079 3.960 0.028 0.000 0.273 215 G C 0.778 175.563 174.900 -0.191 0.000 1.036 215 G CA 1.569 46.406 45.100 -0.439 0.000 0.824 215 G HN 2.411 nan 8.290 nan 0.000 0.504 216 S N -1.332 114.463 115.700 0.158 0.000 2.753 216 S HA 0.939 5.426 4.470 0.028 0.000 0.302 216 S C 0.053 174.826 174.600 0.289 0.000 1.104 216 S CA 0.480 58.806 58.200 0.210 0.000 0.968 216 S CB 2.451 65.767 63.200 0.194 0.000 1.278 216 S HN 1.686 nan 8.310 nan 0.000 0.549 217 T N -1.821 112.812 114.554 0.132 0.000 2.864 217 T HA 0.819 5.186 4.350 0.028 0.000 0.299 217 T C -1.024 173.642 174.700 -0.057 0.000 1.166 217 T CA -0.855 61.237 62.100 -0.012 0.000 1.007 217 T CB 1.787 70.543 68.868 -0.187 0.000 1.219 217 T HN 0.879 nan 8.240 nan 0.000 0.506 218 R N -0.043 120.401 120.500 -0.093 0.000 2.604 218 R HA 0.613 4.970 4.340 0.028 0.000 0.261 218 R C -1.504 174.778 176.300 -0.029 0.000 1.080 218 R CA -0.345 55.657 56.100 -0.163 0.000 0.917 218 R CB 2.282 32.356 30.300 -0.377 0.000 1.252 218 R HN 0.859 nan 8.270 nan 0.000 0.456 219 S N 4.585 120.242 115.700 -0.071 0.000 2.429 219 S HA 0.708 5.195 4.470 0.028 0.000 0.302 219 S C -0.204 174.339 174.600 -0.094 0.000 1.115 219 S CA -0.601 57.608 58.200 0.014 0.000 1.095 219 S CB 0.051 63.270 63.200 0.032 0.000 0.987 219 S HN 0.454 nan 8.310 nan 0.000 0.474 220 I N 1.183 121.684 120.570 -0.116 0.000 3.264 220 I HA 0.798 4.985 4.170 0.028 0.000 0.315 220 I C -0.670 175.406 176.117 -0.069 0.000 1.154 220 I CA -0.923 60.257 61.300 -0.200 0.000 0.962 220 I CB 2.104 39.868 38.000 -0.392 0.000 1.265 220 I HN 0.415 nan 8.210 nan 0.000 0.463 221 S N 0.109 115.752 115.700 -0.094 0.000 2.568 221 S HA 0.988 5.475 4.470 0.028 0.000 0.293 221 S C -0.330 174.136 174.600 -0.224 0.000 1.089 221 S CA -0.318 57.874 58.200 -0.014 0.000 0.945 221 S CB 1.774 65.019 63.200 0.076 0.000 1.077 221 S HN 1.331 nan 8.310 nan 0.000 0.485 222 G N 0.269 109.022 108.800 -0.079 0.000 2.347 222 G HA2 0.299 4.276 3.960 0.028 0.000 0.303 222 G HA3 0.299 4.276 3.960 0.028 0.000 0.303 222 G C 0.335 175.364 174.900 0.216 0.000 1.481 222 G CA -0.005 44.959 45.100 -0.226 0.000 0.914 222 G HN 0.738 nan 8.290 nan 0.000 0.638 223 T N -1.809 112.895 114.554 0.250 0.000 2.962 223 T HA -0.033 4.333 4.350 0.028 0.000 0.270 223 T C 2.290 177.072 174.700 0.135 0.000 1.088 223 T CA 2.248 64.472 62.100 0.207 0.000 1.127 223 T CB -0.152 68.802 68.868 0.143 0.000 0.883 223 T HN 0.508 nan 8.240 nan 0.000 0.493 224 S N 1.197 116.956 115.700 0.099 0.000 2.440 224 S HA 0.019 4.506 4.470 0.028 0.000 0.238 224 S C 1.706 176.420 174.600 0.189 0.000 1.010 224 S CA 1.242 59.527 58.200 0.142 0.000 0.972 224 S CB -0.379 62.884 63.200 0.105 0.000 0.774 224 S HN 0.389 nan 8.310 nan 0.000 0.501 225 M N 0.524 120.237 119.600 0.188 0.000 2.466 225 M HA 0.319 4.816 4.480 0.028 0.000 0.265 225 M C 2.158 178.638 176.300 0.300 0.000 1.122 225 M CA 0.621 56.067 55.300 0.243 0.000 1.157 225 M CB -0.677 32.072 32.600 0.249 0.000 1.352 225 M HN 0.261 nan 8.290 nan 0.000 0.464 226 A N -0.563 122.405 122.820 0.246 0.000 1.898 226 A HA -0.110 4.226 4.320 0.028 0.000 0.216 226 A C 2.236 179.938 177.584 0.196 0.000 1.181 226 A CA 2.108 54.274 52.037 0.214 0.000 0.620 226 A CB -1.206 17.881 19.000 0.146 0.000 0.819 226 A HN 0.431 nan 8.150 nan 0.000 0.442 227 T N 0.961 115.603 114.554 0.146 0.000 2.635 227 T HA -0.105 4.262 4.350 0.028 0.000 0.267 227 T C -0.258 174.499 174.700 0.096 0.000 1.040 227 T CA 1.865 64.028 62.100 0.105 0.000 1.156 227 T CB -1.175 67.748 68.868 0.091 0.000 0.863 227 T HN 0.500 nan 8.240 nan 0.000 0.430 228 P HA -0.090 nan 4.420 nan 0.000 0.222 228 P C 1.161 178.435 177.300 -0.042 0.000 1.147 228 P CA 1.183 64.287 63.100 0.007 0.000 0.790 228 P CB -0.202 31.481 31.700 -0.028 0.000 0.780 229 H N -0.326 118.729 119.070 -0.024 0.000 2.353 229 H HA -0.044 4.527 4.556 0.026 0.000 0.300 229 H C 2.032 177.350 175.328 -0.018 0.000 1.090 229 H CA 1.225 57.237 56.048 -0.060 0.000 1.327 229 H CB -0.552 29.158 29.762 -0.085 0.000 1.383 229 H HN -0.003 nan 8.280 nan 0.000 0.508 230 V N 1.095 121.096 119.914 0.145 0.000 2.358 230 V HA -0.204 3.933 4.120 0.028 0.000 0.246 230 V C 2.835 178.980 176.094 0.085 0.000 1.047 230 V CA 1.366 63.732 62.300 0.109 0.000 1.035 230 V CB -0.902 30.979 31.823 0.097 0.000 0.658 230 V HN 0.439 nan 8.190 nan 0.000 0.452 231 A N 0.679 123.538 122.820 0.065 0.000 1.877 231 A HA -0.118 4.219 4.320 0.028 0.000 0.216 231 A C 2.430 180.039 177.584 0.042 0.000 1.186 231 A CA 2.060 54.128 52.037 0.052 0.000 0.620 231 A CB -1.296 17.729 19.000 0.041 0.000 0.822 231 A HN 0.520 nan 8.150 nan 0.000 0.443 232 G N -0.351 108.457 108.800 0.014 0.000 2.418 232 G HA2 -0.133 3.843 3.960 0.028 0.000 0.217 232 G HA3 -0.133 3.843 3.960 0.028 0.000 0.217 232 G C 1.484 176.421 174.900 0.061 0.000 1.158 232 G CA 1.196 46.298 45.100 0.003 0.000 0.771 232 G HN 0.494 nan 8.290 nan 0.000 0.545 233 L N 1.458 122.725 121.223 0.074 0.000 2.046 233 L HA 0.121 4.478 4.340 0.028 0.000 0.208 233 L C 3.044 180.030 176.870 0.194 0.000 1.077 233 L CA 2.180 57.101 54.840 0.135 0.000 0.747 233 L CB -0.810 41.326 42.059 0.127 0.000 0.896 233 L HN 0.233 nan 8.230 nan 0.000 0.432 234 A N -0.393 122.507 122.820 0.134 0.000 1.883 234 A HA -0.148 4.189 4.320 0.028 0.000 0.217 234 A C 2.474 180.109 177.584 0.085 0.000 1.186 234 A CA 2.097 54.199 52.037 0.108 0.000 0.624 234 A CB -1.286 17.764 19.000 0.084 0.000 0.822 234 A HN 0.600 nan 8.150 nan 0.000 0.444 235 A N -1.375 121.493 122.820 0.081 0.000 1.883 235 A HA -0.147 4.190 4.320 0.028 0.000 0.217 235 A C 2.161 179.787 177.584 0.069 0.000 1.186 235 A CA 1.771 53.840 52.037 0.054 0.000 0.624 235 A CB -0.941 18.079 19.000 0.033 0.000 0.822 235 A HN 0.831 nan 8.150 nan 0.000 0.444 236 Y N 0.547 120.841 120.300 -0.009 0.000 2.128 236 Y HA -0.203 4.366 4.550 0.031 0.000 0.284 236 Y C 1.909 177.803 175.900 -0.009 0.000 1.154 236 Y CA 2.093 60.190 58.100 -0.006 0.000 1.149 236 Y CB -0.309 38.161 38.460 0.016 0.000 0.976 236 Y HN 0.212 nan 8.280 nan 0.000 0.505 237 L N -0.612 120.629 121.223 0.030 0.000 2.141 237 L HA -0.213 4.144 4.340 0.028 0.000 0.209 237 L C 2.455 179.216 176.870 -0.181 0.000 1.094 237 L CA 1.370 56.142 54.840 -0.114 0.000 0.763 237 L CB -0.442 41.618 42.059 0.002 0.000 0.908 237 L HN 0.338 nan 8.230 nan 0.000 0.437 238 M N -0.591 118.943 119.600 -0.110 0.000 2.132 238 M HA -0.153 4.344 4.480 0.028 0.000 0.263 238 M C 2.440 178.672 176.300 -0.113 0.000 1.065 238 M CA 2.208 57.446 55.300 -0.103 0.000 1.122 238 M CB -0.606 31.963 32.600 -0.051 0.000 1.365 238 M HN 0.372 nan 8.290 nan 0.000 0.411 239 T N -0.531 113.950 114.554 -0.121 0.000 2.759 239 T HA -0.119 4.247 4.350 0.028 0.000 0.269 239 T C 1.669 176.272 174.700 -0.161 0.000 1.042 239 T CA 1.075 63.099 62.100 -0.125 0.000 1.140 239 T CB -0.749 68.047 68.868 -0.119 0.000 0.864 239 T HN 0.363 nan 8.240 nan 0.000 0.455 240 L N 0.856 121.933 121.223 -0.242 0.000 2.465 240 L HA 0.219 4.576 4.340 0.028 0.000 0.224 240 L C 2.174 178.954 176.870 -0.150 0.000 1.145 240 L CA 0.668 55.375 54.840 -0.222 0.000 0.834 240 L CB -0.837 41.036 42.059 -0.309 0.000 0.944 240 L HN 0.673 nan 8.230 nan 0.000 0.451 241 G N -0.258 108.455 108.800 -0.145 0.000 2.143 241 G HA2 -0.278 3.699 3.960 0.028 0.000 0.248 241 G HA3 -0.278 3.699 3.960 0.028 0.000 0.248 241 G C 1.025 175.838 174.900 -0.146 0.000 0.991 241 G CA 0.301 45.331 45.100 -0.118 0.000 0.689 241 G HN 0.247 nan 8.290 nan 0.000 0.522 242 K N -0.663 119.606 120.400 -0.218 0.000 2.305 242 K HA 0.138 4.474 4.320 0.028 0.000 0.199 242 K C 1.173 177.473 176.600 -0.500 0.000 1.047 242 K CA 1.359 57.452 56.287 -0.323 0.000 0.976 242 K CB 0.306 32.575 32.500 -0.385 0.000 0.765 242 K HN 0.507 nan 8.250 nan 0.000 0.474 243 T N -0.498 113.818 114.554 -0.396 0.000 2.665 243 T HA 0.266 4.632 4.350 0.028 0.000 0.303 243 T C -1.396 173.211 174.700 -0.154 0.000 1.334 243 T CA -0.549 61.361 62.100 -0.318 0.000 1.011 243 T CB 1.657 70.247 68.868 -0.464 0.000 1.573 243 T HN 0.220 nan 8.240 nan 0.000 0.492 244 T N -1.036 113.466 114.554 -0.085 0.000 2.864 244 T HA 0.756 5.122 4.350 0.028 0.000 0.289 244 T C 1.503 176.194 174.700 -0.014 0.000 1.082 244 T CA -0.002 62.072 62.100 -0.042 0.000 1.009 244 T CB 1.031 69.883 68.868 -0.026 0.000 1.234 244 T HN 0.809 nan 8.240 nan 0.000 0.526 245 A N 0.528 123.347 122.820 -0.002 0.000 1.940 245 A HA 0.202 4.539 4.320 0.028 0.000 0.219 245 A C 2.506 180.101 177.584 0.019 0.000 1.176 245 A CA 2.098 54.143 52.037 0.014 0.000 0.631 245 A CB -1.527 17.483 19.000 0.015 0.000 0.814 245 A HN 1.348 nan 8.150 nan 0.000 0.446 246 A N -0.312 122.516 122.820 0.014 0.000 2.014 246 A HA 0.051 4.388 4.320 0.028 0.000 0.218 246 A C 2.186 179.789 177.584 0.031 0.000 1.163 246 A CA 1.976 54.024 52.037 0.019 0.000 0.652 246 A CB -0.456 18.552 19.000 0.013 0.000 0.808 246 A HN 1.006 nan 8.150 nan 0.000 0.449 247 S N -1.940 113.781 115.700 0.035 0.000 2.603 247 S HA 0.515 5.002 4.470 0.028 0.000 0.232 247 S C 1.664 176.322 174.600 0.096 0.000 1.016 247 S CA 0.589 58.826 58.200 0.061 0.000 0.976 247 S CB 0.175 63.410 63.200 0.058 0.000 0.921 247 S HN 0.647 nan 8.310 nan 0.000 0.516 248 A N 1.136 124.001 122.820 0.075 0.000 1.930 248 A HA -0.052 4.285 4.320 0.028 0.000 0.217 248 A C 2.367 180.044 177.584 0.155 0.000 1.175 248 A CA 1.335 53.435 52.037 0.105 0.000 0.627 248 A CB -1.455 17.583 19.000 0.063 0.000 0.815 248 A HN 0.681 nan 8.150 nan 0.000 0.443 249 c N -0.790 117.876 118.600 0.111 0.000 2.432 249 c HA -0.077 4.510 4.570 0.028 0.000 0.277 249 c C 2.774 176.932 174.090 0.112 0.000 1.249 249 c CA 1.535 57.925 56.329 0.103 0.000 1.725 249 c CB -1.256 41.296 42.510 0.071 0.000 2.028 249 c HN 0.679 nan 8.230 nan 0.000 0.477 250 R N -1.420 119.146 120.500 0.109 0.000 2.091 250 R HA -0.177 4.180 4.340 0.028 0.000 0.238 250 R C 2.248 178.621 176.300 0.121 0.000 1.136 250 R CA 2.347 58.507 56.100 0.100 0.000 0.959 250 R CB -0.752 29.603 30.300 0.091 0.000 0.856 250 R HN 0.783 nan 8.270 nan 0.000 0.437 251 Y N 0.612 120.941 120.300 0.047 0.000 2.181 251 Y HA -0.188 4.378 4.550 0.027 0.000 0.288 251 Y C 1.853 177.793 175.900 0.066 0.000 1.146 251 Y CA 1.812 59.943 58.100 0.052 0.000 1.164 251 Y CB -0.105 38.383 38.460 0.047 0.000 0.982 251 Y HN 0.027 nan 8.280 nan 0.000 0.515 252 I N 0.022 120.725 120.570 0.221 0.000 2.226 252 I HA -0.352 3.834 4.170 0.028 0.000 0.245 252 I C 2.659 178.815 176.117 0.065 0.000 1.100 252 I CA 1.276 62.665 61.300 0.148 0.000 1.374 252 I CB -0.700 37.409 38.000 0.181 0.000 1.057 252 I HN 0.354 nan 8.210 nan 0.000 0.413 253 A N 0.370 123.228 122.820 0.063 0.000 1.902 253 A HA -0.238 4.098 4.320 0.028 0.000 0.217 253 A C 1.937 179.527 177.584 0.009 0.000 1.181 253 A CA 2.034 54.102 52.037 0.050 0.000 0.623 253 A CB -0.600 18.433 19.000 0.055 0.000 0.818 253 A HN 0.331 nan 8.150 nan 0.000 0.443 254 D N -0.433 119.942 120.400 -0.041 0.000 2.149 254 D HA -0.108 4.549 4.640 0.028 0.000 0.198 254 D C 1.911 178.145 176.300 -0.109 0.000 0.990 254 D CA 2.034 55.984 54.000 -0.084 0.000 0.839 254 D CB -0.338 40.375 40.800 -0.145 0.000 0.948 254 D HN 0.625 nan 8.370 nan 0.000 0.460 255 T N -2.639 111.816 114.554 -0.165 0.000 3.092 255 T HA 0.566 4.932 4.350 0.028 0.000 0.258 255 T C 0.676 175.426 174.700 0.084 0.000 1.031 255 T CA -0.232 61.797 62.100 -0.118 0.000 0.925 255 T CB 0.240 68.909 68.868 -0.332 0.000 1.036 255 T HN 0.077 nan 8.240 nan 0.000 0.544 256 A N 1.749 124.625 122.820 0.094 0.000 2.386 256 A HA 0.424 4.761 4.320 0.028 0.000 0.246 256 A C 0.218 177.893 177.584 0.152 0.000 1.089 256 A CA -0.567 51.569 52.037 0.165 0.000 0.790 256 A CB -0.290 18.782 19.000 0.120 0.000 1.042 256 A HN 0.616 nan 8.150 nan 0.000 0.497 257 N N 0.476 119.241 118.700 0.109 0.000 2.468 257 N HA 0.257 5.014 4.740 0.028 0.000 0.265 257 N C -0.679 174.836 175.510 0.008 0.000 1.199 257 N CA 0.449 53.489 53.050 -0.017 0.000 0.928 257 N CB 0.455 38.877 38.487 -0.109 0.000 1.059 257 N HN 0.500 nan 8.380 nan 0.000 0.467 258 K N 1.153 121.550 120.400 -0.005 0.000 2.292 258 K HA 0.402 4.739 4.320 0.028 0.000 0.257 258 K C 0.539 177.128 176.600 -0.019 0.000 0.940 258 K CA -0.777 55.510 56.287 -0.001 0.000 0.811 258 K CB 1.912 34.416 32.500 0.007 0.000 1.120 258 K HN 0.692 nan 8.250 nan 0.000 0.428 259 G N 2.344 111.128 108.800 -0.027 0.000 2.143 259 G HA2 -0.231 3.745 3.960 0.028 0.000 0.248 259 G HA3 -0.231 3.745 3.960 0.028 0.000 0.248 259 G C 0.106 174.977 174.900 -0.048 0.000 0.991 259 G CA 0.277 45.354 45.100 -0.038 0.000 0.689 259 G HN 0.741 nan 8.290 nan 0.000 0.522 260 D N -0.320 120.046 120.400 -0.056 0.000 2.367 260 D HA 0.184 4.841 4.640 0.028 0.000 0.207 260 D C 1.546 177.801 176.300 -0.075 0.000 1.034 260 D CA 0.157 54.122 54.000 -0.058 0.000 0.861 260 D CB 0.416 41.184 40.800 -0.054 0.000 0.943 260 D HN 0.473 nan 8.370 nan 0.000 0.515 261 L N 1.115 122.271 121.223 -0.113 0.000 2.375 261 L HA 0.244 4.601 4.340 0.028 0.000 0.271 261 L C 0.864 177.647 176.870 -0.146 0.000 1.107 261 L CA -0.469 54.275 54.840 -0.160 0.000 0.806 261 L CB 1.393 43.273 42.059 -0.299 0.000 1.146 261 L HN -0.121 nan 8.230 nan 0.000 0.447 262 S N 0.546 116.166 115.700 -0.132 0.000 2.690 262 S HA 0.336 4.823 4.470 0.028 0.000 0.291 262 S C 0.303 174.827 174.600 -0.128 0.000 1.138 262 S CA -0.664 57.472 58.200 -0.108 0.000 1.013 262 S CB 1.429 64.582 63.200 -0.077 0.000 1.053 262 S HN 0.724 nan 8.310 nan 0.000 0.539 263 N N -0.288 118.351 118.700 -0.101 0.000 2.721 263 N HA -0.128 4.628 4.740 0.028 0.000 0.249 263 N C -0.928 174.504 175.510 -0.130 0.000 1.072 263 N CA 0.412 53.401 53.050 -0.102 0.000 0.710 263 N CB -1.449 36.983 38.487 -0.092 0.000 0.993 263 N HN 0.651 nan 8.380 nan 0.000 0.547 264 I N 1.177 121.665 120.570 -0.137 0.000 2.337 264 I HA 0.265 4.452 4.170 0.028 0.000 0.291 264 I C -1.444 174.621 176.117 -0.087 0.000 1.046 264 I CA -1.736 59.484 61.300 -0.133 0.000 1.324 264 I CB 0.305 38.208 38.000 -0.162 0.000 1.409 264 I HN 0.044 nan 8.210 nan 0.000 0.494 265 P HA 0.015 nan 4.420 nan 0.000 0.267 265 P C -0.191 177.121 177.300 0.021 0.000 1.200 265 P CA -0.244 62.786 63.100 -0.116 0.000 0.772 265 P CB 0.314 31.799 31.700 -0.358 0.000 0.855 266 F N 2.215 122.131 119.950 -0.056 0.000 2.612 266 F HA 0.227 4.771 4.527 0.028 0.000 0.389 266 F C 1.611 177.422 175.800 0.018 0.000 1.055 266 F CA 2.210 60.201 58.000 -0.015 0.000 1.232 266 F CB -0.250 38.741 39.000 -0.014 0.000 1.044 266 F HN 0.657 nan 8.300 nan 0.000 0.560 267 G N 2.813 111.381 108.800 -0.385 0.000 2.213 267 G HA2 -0.227 3.750 3.960 0.028 0.000 0.226 267 G HA3 -0.227 3.750 3.960 0.028 0.000 0.226 267 G C 0.274 175.146 174.900 -0.046 0.000 0.992 267 G CA 0.028 45.015 45.100 -0.187 0.000 0.632 267 G HN 0.822 nan 8.290 nan 0.000 0.511 268 T N 1.700 116.255 114.554 0.001 0.000 2.875 268 T HA 0.570 4.937 4.350 0.028 0.000 0.284 268 T C 0.833 175.582 174.700 0.082 0.000 0.995 268 T CA 0.154 62.318 62.100 0.106 0.000 1.060 268 T CB 2.076 71.073 68.868 0.215 0.000 0.967 268 T HN 1.365 nan 8.240 nan 0.000 0.476 269 V N 2.094 122.090 119.914 0.136 0.000 2.763 269 V HA 0.213 4.350 4.120 0.028 0.000 0.306 269 V C 0.372 176.559 176.094 0.155 0.000 1.059 269 V CA -0.432 61.941 62.300 0.122 0.000 1.138 269 V CB 0.032 31.936 31.823 0.135 0.000 0.940 269 V HN 0.949 nan 8.190 nan 0.000 0.489 270 N N 3.973 122.703 118.700 0.051 0.000 3.091 270 N HA 0.589 5.346 4.740 0.028 0.000 0.255 270 N C -1.149 174.376 175.510 0.024 0.000 1.204 270 N CA -0.470 52.569 53.050 -0.018 0.000 0.990 270 N CB 0.175 38.624 38.487 -0.063 0.000 1.260 270 N HN 0.789 nan 8.380 nan 0.000 0.502 271 L N 2.525 123.816 121.223 0.113 0.000 2.438 271 L HA 0.502 4.858 4.340 0.028 0.000 0.270 271 L C -1.357 175.629 176.870 0.193 0.000 0.972 271 L CA -0.957 53.962 54.840 0.132 0.000 0.831 271 L CB 2.010 44.154 42.059 0.142 0.000 1.273 271 L HN 0.257 nan 8.230 nan 0.000 0.405 272 L N 3.244 124.547 121.223 0.134 0.000 2.325 272 L HA 0.777 5.134 4.340 0.028 0.000 0.281 272 L C 0.274 177.244 176.870 0.165 0.000 1.004 272 L CA -0.171 54.760 54.840 0.152 0.000 0.823 272 L CB 1.671 43.782 42.059 0.087 0.000 1.236 272 L HN 0.693 nan 8.230 nan 0.000 0.415 273 A N 4.331 127.255 122.820 0.173 0.000 2.567 273 A HA 0.282 4.619 4.320 0.028 0.000 0.240 273 A C -1.163 176.574 177.584 0.255 0.000 1.053 273 A CA 0.598 52.745 52.037 0.184 0.000 0.755 273 A CB -0.413 18.675 19.000 0.146 0.000 0.978 273 A HN 0.807 nan 8.150 nan 0.000 0.507 274 Y N 2.062 122.425 120.300 0.106 0.000 2.442 274 Y HA 0.310 4.876 4.550 0.027 0.000 0.330 274 Y C 0.565 176.561 175.900 0.161 0.000 1.100 274 Y CA -1.026 57.146 58.100 0.120 0.000 1.034 274 Y CB 1.117 39.637 38.460 0.100 0.000 1.285 274 Y HN 0.822 nan 8.280 nan 0.000 0.440 275 N N 3.110 121.729 118.700 -0.136 0.000 2.467 275 N HA -0.086 4.671 4.740 0.028 0.000 0.184 275 N C -0.528 174.831 175.510 -0.252 0.000 1.106 275 N CA 0.551 53.550 53.050 -0.085 0.000 0.892 275 N CB -0.118 38.380 38.487 0.018 0.000 0.969 275 N HN 0.749 nan 8.380 nan 0.000 0.454 276 N N -0.093 117.968 118.700 -1.065 0.000 2.696 276 N HA -0.269 4.488 4.740 0.028 0.000 0.249 276 N C -1.229 174.221 175.510 -0.100 0.000 1.090 276 N CA 0.655 53.284 53.050 -0.701 0.000 0.716 276 N CB -1.300 37.010 38.487 -0.296 0.000 1.020 276 N HN 0.525 nan 8.380 nan 0.000 0.548 277 Y N 1.263 121.502 120.300 -0.102 0.000 2.359 277 Y HA 0.330 4.896 4.550 0.026 0.000 0.334 277 Y C 0.514 176.436 175.900 0.038 0.000 1.058 277 Y CA 0.026 58.153 58.100 0.046 0.000 1.244 277 Y CB 0.513 39.046 38.460 0.122 0.000 1.187 277 Y HN 0.219 nan 8.280 nan 0.000 0.510 278 Q N 5.475 124.932 119.800 -0.571 0.000 2.398 278 Q HA 0.762 5.119 4.340 0.028 0.000 0.251 278 Q C 0.053 175.481 176.000 -0.953 0.000 0.999 278 Q CA -0.377 55.097 55.803 -0.548 0.000 0.874 278 Q CB 0.518 nan 28.738 nan 0.000 1.215 278 Q HN 1.138 nan 8.270 nan 0.000 0.470 279 A N 0.000 122.327 122.820 -0.821 0.000 2.254 279 A HA 0.000 4.337 4.320 0.028 0.000 0.244 279 A CA 0.000 51.705 52.037 -0.554 0.000 0.836 279 A CB 0.000 18.806 19.000 -0.323 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486