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 3ddz_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 0.000 177.364 177.584 -0.367 0.000 1.274 1 A CA 0.000 51.760 52.037 -0.462 0.000 0.836 1 A CB 0.000 18.402 19.000 -0.996 0.000 0.831 2 A N 0.748 123.458 122.820 -0.184 0.000 2.381 2 A HA 0.756 5.094 4.320 0.029 0.000 0.299 2 A C -0.718 176.841 177.584 -0.042 0.000 1.049 2 A CA -0.242 51.761 52.037 -0.057 0.000 0.715 2 A CB 1.408 20.489 19.000 0.136 0.000 1.222 2 A HN 1.054 nan 8.150 nan 0.000 0.428 3 Q N 2.422 122.210 119.800 -0.020 0.000 2.394 3 Q HA 0.455 4.812 4.340 0.029 0.000 0.259 3 Q C -0.114 175.877 176.000 -0.014 0.000 1.021 3 Q CA -0.427 55.403 55.803 0.045 0.000 0.805 3 Q CB 0.919 29.753 28.738 0.161 0.000 1.226 3 Q HN 0.860 nan 8.270 nan 0.000 0.476 4 T N 1.192 115.738 114.554 -0.013 0.000 2.860 4 T HA 0.168 4.536 4.350 0.029 0.000 0.299 4 T C 0.487 175.185 174.700 -0.003 0.000 1.045 4 T CA -0.383 61.710 62.100 -0.012 0.000 1.071 4 T CB 0.403 69.275 68.868 0.007 0.000 0.985 4 T HN 0.817 nan 8.240 nan 0.000 0.537 5 N N -0.161 118.544 118.700 0.008 0.000 2.714 5 N HA -0.169 4.588 4.740 0.029 0.000 0.252 5 N C 0.170 175.688 175.510 0.014 0.000 1.014 5 N CA 0.811 53.873 53.050 0.020 0.000 0.735 5 N CB -1.572 36.928 38.487 0.021 0.000 0.924 5 N HN 1.089 nan 8.380 nan 0.000 0.540 6 A N 0.285 123.110 122.820 0.009 0.000 2.332 6 A HA 0.540 4.878 4.320 0.029 0.000 0.258 6 A C -1.750 175.842 177.584 0.013 0.000 1.087 6 A CA -0.925 51.106 52.037 -0.010 0.000 0.802 6 A CB 0.166 19.167 19.000 0.002 0.000 1.042 6 A HN 0.007 nan 8.150 nan 0.000 0.489 7 P HA -0.079 nan 4.420 nan 0.000 0.266 7 P C 0.987 178.270 177.300 -0.028 0.000 1.193 7 P CA -0.040 63.067 63.100 0.011 0.000 0.770 7 P CB 0.270 31.956 31.700 -0.023 0.000 0.836 8 W N 2.816 124.112 121.300 -0.007 0.000 2.350 8 W HA -0.130 4.545 4.660 0.026 0.000 0.289 8 W C 1.291 177.782 176.519 -0.048 0.000 1.215 8 W CA 1.314 58.637 57.345 -0.037 0.000 1.236 8 W CB -1.975 27.445 29.460 -0.066 0.000 1.130 8 W HN 0.398 nan 8.180 nan 0.000 0.541 9 G N 2.325 110.523 108.800 -1.002 0.000 2.418 9 G HA2 -0.230 3.747 3.960 0.029 0.000 0.217 9 G HA3 -0.230 3.747 3.960 0.029 0.000 0.217 9 G C 1.823 176.462 174.900 -0.435 0.000 1.158 9 G CA 1.570 46.030 45.100 -1.067 0.000 0.771 9 G HN 0.290 nan 8.290 nan 0.000 0.545 10 L N 0.564 121.578 121.223 -0.347 0.000 2.017 10 L HA -0.063 4.294 4.340 0.029 0.000 0.208 10 L C 3.443 180.139 176.870 -0.291 0.000 1.073 10 L CA 1.120 55.620 54.840 -0.567 0.000 0.745 10 L CB -0.614 40.978 42.059 -0.779 0.000 0.894 10 L HN 0.323 nan 8.230 nan 0.000 0.432 11 A N 0.185 122.963 122.820 -0.070 0.000 1.908 11 A HA -0.264 4.073 4.320 0.029 0.000 0.218 11 A C 2.353 180.033 177.584 0.160 0.000 1.181 11 A CA 1.908 54.009 52.037 0.107 0.000 0.627 11 A CB -0.498 18.567 19.000 0.107 0.000 0.818 11 A HN 0.268 nan 8.150 nan 0.000 0.445 12 R N 0.152 120.721 120.500 0.114 0.000 2.081 12 R HA 0.022 4.380 4.340 0.029 0.000 0.235 12 R C 1.744 178.140 176.300 0.160 0.000 1.131 12 R CA 1.518 57.711 56.100 0.156 0.000 0.960 12 R CB -0.601 29.819 30.300 0.201 0.000 0.856 12 R HN 0.532 nan 8.270 nan 0.000 0.436 13 I N 0.515 121.148 120.570 0.106 0.000 2.700 13 I HA -0.161 4.027 4.170 0.029 0.000 0.261 13 I C 0.833 177.175 176.117 0.375 0.000 1.219 13 I CA 1.583 62.994 61.300 0.186 0.000 1.463 13 I CB -0.291 37.748 38.000 0.065 0.000 1.092 13 I HN 0.281 nan 8.210 nan 0.000 0.452 14 S N -2.050 113.905 115.700 0.426 0.000 2.663 14 S HA 0.197 4.685 4.470 0.029 0.000 0.243 14 S C 0.394 175.354 174.600 0.600 0.000 1.009 14 S CA -0.560 57.960 58.200 0.533 0.000 0.988 14 S CB 0.398 63.928 63.200 0.550 0.000 0.896 14 S HN 0.154 nan 8.310 nan 0.000 0.502 15 S N 1.186 117.165 115.700 0.466 0.000 2.542 15 S HA 0.511 4.998 4.470 0.029 0.000 0.293 15 S C 0.945 175.501 174.600 -0.073 0.000 1.089 15 S CA -0.145 58.214 58.200 0.265 0.000 0.961 15 S CB 1.597 64.921 63.200 0.208 0.000 1.062 15 S HN 0.427 nan 8.310 nan 0.000 0.483 16 T N 0.261 114.736 114.554 -0.132 0.000 3.113 16 T HA 0.210 4.577 4.350 0.029 0.000 0.256 16 T C 0.588 175.209 174.700 -0.132 0.000 1.131 16 T CA 0.399 62.333 62.100 -0.277 0.000 1.074 16 T CB -0.466 68.307 68.868 -0.159 0.000 0.944 16 T HN 0.697 nan 8.240 nan 0.000 0.516 17 S N 0.674 116.348 115.700 -0.043 0.000 2.546 17 S HA 0.684 5.172 4.470 0.029 0.000 0.274 17 S C -3.341 171.270 174.600 0.019 0.000 1.121 17 S CA -1.665 56.526 58.200 -0.014 0.000 0.887 17 S CB 2.401 65.602 63.200 0.001 0.000 1.094 17 S HN 0.024 nan 8.310 nan 0.000 0.474 18 P HA 0.473 nan 4.420 nan 0.000 0.274 18 P C 0.862 178.165 177.300 0.004 0.000 1.256 18 P CA 0.648 63.750 63.100 0.004 0.000 0.795 18 P CB 0.163 31.839 31.700 -0.040 0.000 1.038 19 G N -1.289 107.498 108.800 -0.022 0.000 2.141 19 G HA2 -0.152 3.825 3.960 0.029 0.000 0.231 19 G HA3 -0.152 3.825 3.960 0.029 0.000 0.231 19 G C 0.200 175.119 174.900 0.032 0.000 0.984 19 G CA 0.330 45.419 45.100 -0.017 0.000 0.660 19 G HN 0.940 nan 8.290 nan 0.000 0.525 20 T N -2.515 112.080 114.554 0.068 0.000 2.949 20 T HA 0.767 5.134 4.350 0.029 0.000 0.287 20 T C 0.995 175.755 174.700 0.100 0.000 1.034 20 T CA 0.575 62.732 62.100 0.095 0.000 1.018 20 T CB 1.968 70.919 68.868 0.138 0.000 1.135 20 T HN 1.174 nan 8.240 nan 0.000 0.532 21 S N -1.144 114.606 115.700 0.085 0.000 2.733 21 S HA 0.281 4.768 4.470 0.029 0.000 0.247 21 S C 0.152 174.766 174.600 0.023 0.000 1.043 21 S CA -0.510 57.731 58.200 0.068 0.000 1.066 21 S CB -0.010 63.228 63.200 0.062 0.000 1.045 21 S HN 0.767 nan 8.310 nan 0.000 0.586 22 T N 2.873 117.408 114.554 -0.032 0.000 2.794 22 T HA 0.437 4.804 4.350 0.029 0.000 0.280 22 T C -1.494 173.000 174.700 -0.343 0.000 0.987 22 T CA -0.281 61.689 62.100 -0.217 0.000 0.993 22 T CB 0.879 69.541 68.868 -0.344 0.000 0.939 22 T HN 0.315 nan 8.240 nan 0.000 0.449 23 Y N 3.854 123.931 120.300 -0.373 0.000 2.350 23 Y HA 0.456 5.022 4.550 0.027 0.000 0.340 23 Y C -1.358 174.390 175.900 -0.252 0.000 1.006 23 Y CA -2.002 55.956 58.100 -0.237 0.000 1.166 23 Y CB 0.156 38.566 38.460 -0.083 0.000 1.168 23 Y HN 0.577 nan 8.280 nan 0.000 0.502 24 Y N 7.385 127.690 120.300 0.008 0.000 2.352 24 Y HA 0.502 5.071 4.550 0.031 0.000 0.339 24 Y C -0.983 174.712 175.900 -0.341 0.000 0.992 24 Y CA -0.877 57.180 58.100 -0.071 0.000 1.100 24 Y CB 1.069 39.666 38.460 0.228 0.000 1.192 24 Y HN 0.545 nan 8.280 nan 0.000 0.458 25 Y N -0.718 119.185 120.300 -0.661 0.000 2.592 25 Y HA 0.336 4.902 4.550 0.027 0.000 0.334 25 Y C -1.175 174.073 175.900 -1.088 0.000 1.136 25 Y CA -1.885 55.586 58.100 -1.048 0.000 1.042 25 Y CB 0.877 38.768 38.460 -0.949 0.000 1.325 25 Y HN 0.564 nan 8.280 nan 0.000 0.457 26 D N 3.049 122.935 120.400 -0.856 0.000 2.458 26 D HA -0.033 4.624 4.640 0.029 0.000 0.243 26 D C 0.748 177.011 176.300 -0.061 0.000 1.146 26 D CA 0.342 54.122 54.000 -0.368 0.000 0.877 26 D CB 1.144 41.877 40.800 -0.112 0.000 1.176 26 D HN 0.826 nan 8.370 nan 0.000 0.461 27 E N 2.130 122.266 120.200 -0.106 0.000 2.267 27 E HA -0.194 4.174 4.350 0.029 0.000 0.197 27 E C 1.822 178.465 176.600 0.072 0.000 0.998 27 E CA 0.709 57.100 56.400 -0.015 0.000 0.830 27 E CB -0.438 29.238 29.700 -0.041 0.000 0.751 27 E HN 0.541 nan 8.360 nan 0.000 0.491 28 S N 1.698 117.415 115.700 0.028 0.000 2.387 28 S HA -0.059 4.428 4.470 0.029 0.000 0.230 28 S C 1.655 176.284 174.600 0.048 0.000 1.035 28 S CA 1.195 59.398 58.200 0.004 0.000 1.014 28 S CB -0.539 62.621 63.200 -0.067 0.000 0.836 28 S HN 0.543 nan 8.310 nan 0.000 0.466 29 A N 0.516 123.424 122.820 0.147 0.000 2.783 29 A HA 0.120 4.457 4.320 0.029 0.000 0.292 29 A C 1.616 179.269 177.584 0.116 0.000 1.495 29 A CA 1.084 53.250 52.037 0.215 0.000 0.787 29 A CB -2.351 16.750 19.000 0.168 0.000 1.017 29 A HN 2.359 nan 8.150 nan 0.000 0.516 30 G N -2.186 106.657 108.800 0.071 0.000 2.148 30 G HA2 -0.260 3.717 3.960 0.029 0.000 0.254 30 G HA3 -0.260 3.717 3.960 0.029 0.000 0.254 30 G C 0.072 174.968 174.900 -0.008 0.000 0.981 30 G CA 1.280 46.397 45.100 0.029 0.000 0.670 30 G HN 1.828 nan 8.290 nan 0.000 0.528 31 Q N -0.448 119.346 119.800 -0.010 0.000 2.330 31 Q HA 0.423 4.780 4.340 0.029 0.000 0.279 31 Q C 1.625 177.611 176.000 -0.024 0.000 1.024 31 Q CA 1.742 57.535 55.803 -0.018 0.000 0.900 31 Q CB 0.106 28.837 28.738 -0.011 0.000 1.221 31 Q HN 1.653 nan 8.270 nan 0.000 0.396 32 G N 2.133 110.920 108.800 -0.022 0.000 2.179 32 G HA2 -0.300 3.678 3.960 0.029 0.000 0.260 32 G HA3 -0.300 3.678 3.960 0.029 0.000 0.260 32 G C 0.015 174.909 174.900 -0.009 0.000 0.977 32 G CA 0.388 45.480 45.100 -0.014 0.000 0.641 32 G HN 0.943 nan 8.290 nan 0.000 0.533 33 S N -1.308 114.381 115.700 -0.018 0.000 2.722 33 S HA 0.804 5.292 4.470 0.029 0.000 0.292 33 S C 0.029 174.614 174.600 -0.026 0.000 1.135 33 S CA -0.184 58.012 58.200 -0.007 0.000 1.003 33 S CB 2.636 65.832 63.200 -0.007 0.000 1.067 33 S HN 0.928 nan 8.310 nan 0.000 0.546 34 c N 1.037 119.640 118.600 0.006 0.000 2.712 34 c HA 0.816 5.404 4.570 0.029 0.000 0.308 34 c C -0.674 173.408 174.090 -0.012 0.000 1.201 34 c CA -0.605 55.694 56.329 -0.050 0.000 1.554 34 c CB 1.198 43.805 42.510 0.162 0.000 2.117 34 c HN 0.768 nan 8.230 nan 0.000 0.480 35 V N 2.336 122.167 119.914 -0.138 0.000 2.577 35 V HA 0.376 4.514 4.120 0.029 0.000 0.303 35 V C -1.248 174.826 176.094 -0.034 0.000 1.042 35 V CA -0.569 61.724 62.300 -0.011 0.000 0.872 35 V CB 1.205 33.006 31.823 -0.037 0.000 0.998 35 V HN 0.790 nan 8.190 nan 0.000 0.423 36 Y N 3.006 123.373 120.300 0.110 0.000 2.313 36 Y HA 0.529 5.097 4.550 0.029 0.000 0.332 36 Y C 0.286 176.234 175.900 0.080 0.000 1.071 36 Y CA -0.490 57.701 58.100 0.152 0.000 1.169 36 Y CB 1.700 40.269 38.460 0.181 0.000 1.192 36 Y HN 0.379 nan 8.280 nan 0.000 0.487 37 V N 6.151 126.178 119.914 0.189 0.000 2.334 37 V HA 0.313 4.450 4.120 0.029 0.000 0.281 37 V C -0.159 176.024 176.094 0.150 0.000 1.016 37 V CA -0.781 61.588 62.300 0.115 0.000 0.832 37 V CB 0.724 32.557 31.823 0.015 0.000 0.999 37 V HN 0.582 nan 8.190 nan 0.000 0.439 38 I N 5.161 125.825 120.570 0.156 0.000 2.306 38 I HA 0.518 4.705 4.170 0.029 0.000 0.288 38 I C 0.116 176.315 176.117 0.135 0.000 1.036 38 I CA 0.415 61.811 61.300 0.160 0.000 1.221 38 I CB 0.666 38.756 38.000 0.150 0.000 1.385 38 I HN 0.677 nan 8.210 nan 0.000 0.472 39 D N 2.460 122.939 120.400 0.131 0.000 4.142 39 D HA 0.025 4.682 4.640 0.029 0.000 0.356 39 D C 0.664 177.019 176.300 0.092 0.000 1.601 39 D CA 0.052 54.130 54.000 0.129 0.000 0.970 39 D CB 1.099 41.988 40.800 0.147 0.000 1.490 39 D HN 0.381 nan 8.370 nan 0.000 0.621 40 T N -0.759 113.837 114.554 0.069 0.000 3.129 40 T HA 0.504 4.872 4.350 0.029 0.000 0.251 40 T C 1.006 175.693 174.700 -0.023 0.000 1.117 40 T CA 1.102 63.196 62.100 -0.010 0.000 1.034 40 T CB 0.089 68.931 68.868 -0.044 0.000 0.968 40 T HN 0.851 nan 8.240 nan 0.000 0.526 41 G N 0.807 109.609 108.800 0.004 0.000 2.422 41 G HA2 0.140 4.118 3.960 0.029 0.000 0.607 41 G HA3 0.140 4.118 3.960 0.029 0.000 0.607 41 G C -1.399 173.474 174.900 -0.047 0.000 1.270 41 G CA -0.658 44.434 45.100 -0.014 0.000 0.992 41 G HN 0.567 nan 8.290 nan 0.000 0.499 42 I N -0.096 120.433 120.570 -0.068 0.000 2.607 42 I HA 0.345 4.532 4.170 0.029 0.000 0.290 42 I C -0.021 176.060 176.117 -0.060 0.000 1.129 42 I CA -0.623 60.611 61.300 -0.110 0.000 1.042 42 I CB 2.349 40.195 38.000 -0.258 0.000 1.242 42 I HN 0.689 nan 8.210 nan 0.000 0.421 43 E N 4.797 125.016 120.200 0.032 0.000 1.791 43 E HA 0.255 4.623 4.350 0.029 0.000 0.263 43 E C 0.978 177.692 176.600 0.190 0.000 1.213 43 E CA -0.041 56.422 56.400 0.105 0.000 0.991 43 E CB 0.829 30.620 29.700 0.152 0.000 1.068 43 E HN 0.792 nan 8.360 nan 0.000 0.417 44 A N 3.035 125.888 122.820 0.056 0.000 2.019 44 A HA -0.177 4.161 4.320 0.029 0.000 0.219 44 A C 2.079 179.774 177.584 0.185 0.000 1.164 44 A CA 1.573 53.636 52.037 0.043 0.000 0.644 44 A CB -0.294 18.686 19.000 -0.033 0.000 0.805 44 A HN 0.634 nan 8.150 nan 0.000 0.449 45 S N -1.237 114.558 115.700 0.158 0.000 2.561 45 S HA -0.040 4.448 4.470 0.029 0.000 0.225 45 S C 0.627 175.327 174.600 0.167 0.000 0.977 45 S CA 0.086 58.364 58.200 0.130 0.000 0.926 45 S CB -0.795 62.444 63.200 0.066 0.000 0.769 45 S HN 0.691 nan 8.310 nan 0.000 0.533 46 H N 3.220 122.393 119.070 0.171 0.000 3.070 46 H HA 0.132 4.705 4.556 0.028 0.000 0.313 46 H C -1.656 173.678 175.328 0.011 0.000 0.997 46 H CA -1.114 54.976 56.048 0.071 0.000 1.438 46 H CB 0.734 30.498 29.762 0.004 0.000 1.455 46 H HN 0.044 nan 8.280 nan 0.000 0.575 47 P HA -0.219 nan 4.420 nan 0.000 0.217 47 P C 1.018 178.379 177.300 0.103 0.000 1.148 47 P CA 1.211 64.374 63.100 0.106 0.000 0.834 47 P CB 0.272 31.999 31.700 0.045 0.000 0.783 48 E N -1.991 118.291 120.200 0.136 0.000 2.338 48 E HA -0.097 4.270 4.350 0.029 0.000 0.197 48 E C 1.255 177.670 176.600 -0.308 0.000 1.007 48 E CA 0.905 57.178 56.400 -0.212 0.000 0.849 48 E CB -0.348 29.031 29.700 -0.534 0.000 0.774 48 E HN 0.375 nan 8.360 nan 0.000 0.506 49 F N 0.331 120.296 119.950 0.026 0.000 2.714 49 F HA 0.129 4.675 4.527 0.032 0.000 0.294 49 F C 0.890 176.676 175.800 -0.022 0.000 1.120 49 F CA 0.085 58.069 58.000 -0.026 0.000 1.398 49 F CB 0.226 39.208 39.000 -0.030 0.000 1.120 49 F HN -0.093 nan 8.300 nan 0.000 0.589 50 E N -0.516 119.773 120.200 0.147 0.000 2.971 50 E HA -0.269 4.099 4.350 0.029 0.000 0.278 50 E C 1.454 178.094 176.600 0.067 0.000 1.009 50 E CA 0.329 56.776 56.400 0.078 0.000 0.862 50 E CB -1.800 27.927 29.700 0.045 0.000 1.436 50 E HN 0.594 nan 8.360 nan 0.000 0.434 51 G N -0.108 108.744 108.800 0.086 0.000 2.176 51 G HA2 -0.388 3.590 3.960 0.029 0.000 0.253 51 G HA3 -0.388 3.590 3.960 0.029 0.000 0.253 51 G C 0.686 175.594 174.900 0.014 0.000 0.979 51 G CA 0.466 45.594 45.100 0.047 0.000 0.641 51 G HN 0.334 nan 8.290 nan 0.000 0.530 52 R N 0.345 120.852 120.500 0.012 0.000 2.310 52 R HA 0.524 4.881 4.340 0.029 0.000 0.202 52 R C 1.228 177.426 176.300 -0.169 0.000 0.933 52 R CA 0.758 56.820 56.100 -0.064 0.000 1.054 52 R CB 0.354 30.624 30.300 -0.051 0.000 0.985 52 R HN 0.567 nan 8.270 nan 0.000 0.489 53 A N 0.983 123.708 122.820 -0.158 0.000 2.325 53 A HA 0.509 4.846 4.320 0.029 0.000 0.333 53 A C -0.764 176.716 177.584 -0.174 0.000 1.155 53 A CA -0.383 51.467 52.037 -0.312 0.000 0.814 53 A CB 1.357 19.975 19.000 -0.636 0.000 1.206 53 A HN 0.109 nan 8.150 nan 0.000 0.482 54 Q N 1.028 120.744 119.800 -0.140 0.000 2.353 54 Q HA 0.367 4.725 4.340 0.029 0.000 0.275 54 Q C -1.385 174.629 176.000 0.023 0.000 1.029 54 Q CA -0.862 54.938 55.803 -0.006 0.000 0.848 54 Q CB 2.022 30.829 28.738 0.115 0.000 1.390 54 Q HN 0.732 nan 8.270 nan 0.000 0.401 55 M N 2.751 122.357 119.600 0.011 0.000 2.162 55 M HA 0.105 4.603 4.480 0.029 0.000 0.356 55 M C 0.741 177.067 176.300 0.043 0.000 1.303 55 M CA 0.229 55.541 55.300 0.020 0.000 1.116 55 M CB 0.835 33.429 32.600 -0.011 0.000 1.632 55 M HN 0.691 nan 8.290 nan 0.000 0.469 56 V N 0.428 120.384 119.914 0.070 0.000 3.635 56 V HA 0.419 4.556 4.120 0.029 0.000 0.266 56 V C 0.211 176.282 176.094 -0.039 0.000 1.316 56 V CA 0.255 62.601 62.300 0.076 0.000 1.060 56 V CB 0.211 32.133 31.823 0.165 0.000 0.820 56 V HN 0.788 nan 8.190 nan 0.000 0.447 57 K N -0.022 120.279 120.400 -0.165 0.000 2.557 57 K HA 0.671 5.008 4.320 0.029 0.000 0.261 57 K C -1.027 175.356 176.600 -0.360 0.000 0.932 57 K CA 0.430 56.432 56.287 -0.474 0.000 0.829 57 K CB 2.138 33.973 32.500 -1.108 0.000 1.358 57 K HN 0.253 nan 8.250 nan 0.000 0.430 58 T N 2.114 116.389 114.554 -0.465 0.000 2.883 58 T HA 0.515 4.883 4.350 0.029 0.000 0.301 58 T C -0.998 173.328 174.700 -0.623 0.000 1.158 58 T CA -0.287 61.626 62.100 -0.312 0.000 1.007 58 T CB 0.562 69.369 68.868 -0.103 0.000 1.186 58 T HN 0.483 nan 8.240 nan 0.000 0.499 59 Y N 0.973 121.123 120.300 -0.251 0.000 2.612 59 Y HA 0.449 5.016 4.550 0.029 0.000 0.250 59 Y C -0.380 174.960 175.900 -0.933 0.000 1.175 59 Y CA -0.583 57.182 58.100 -0.559 0.000 1.205 59 Y CB 0.421 38.526 38.460 -0.592 0.000 1.201 59 Y HN 0.498 nan 8.280 nan 0.000 0.532 60 Y N -3.174 116.936 120.300 -0.316 0.000 2.686 60 Y HA 0.250 4.818 4.550 0.030 0.000 0.330 60 Y C 0.480 175.931 175.900 -0.749 0.000 1.082 60 Y CA -1.840 55.861 58.100 -0.665 0.000 1.158 60 Y CB 0.241 38.640 38.460 -0.102 0.000 1.333 60 Y HN -0.109 nan 8.280 nan 0.000 0.519 61 Y N -0.970 119.425 120.300 0.159 0.000 2.497 61 Y HA 0.046 4.614 4.550 0.029 0.000 0.292 61 Y C 1.169 177.097 175.900 0.046 0.000 1.137 61 Y CA 0.635 58.776 58.100 0.068 0.000 1.285 61 Y CB -0.196 38.301 38.460 0.062 0.000 0.991 61 Y HN 0.287 nan 8.280 nan 0.000 0.556 62 S N -0.950 114.846 115.700 0.159 0.000 2.595 62 S HA 0.408 4.896 4.470 0.029 0.000 0.281 62 S C 0.736 175.363 174.600 0.045 0.000 1.117 62 S CA -0.260 57.987 58.200 0.078 0.000 0.873 62 S CB 1.198 64.446 63.200 0.080 0.000 1.108 62 S HN 0.156 nan 8.310 nan 0.000 0.477 63 S N 0.851 116.555 115.700 0.007 0.000 2.548 63 S HA 0.105 4.593 4.470 0.029 0.000 0.215 63 S C 0.715 175.312 174.600 -0.004 0.000 0.976 63 S CA -0.215 57.982 58.200 -0.006 0.000 0.908 63 S CB -0.405 62.775 63.200 -0.033 0.000 0.781 63 S HN 0.868 nan 8.310 nan 0.000 0.519 64 R N 1.165 121.665 120.500 0.000 0.000 2.623 64 R HA 0.313 4.670 4.340 0.029 0.000 0.271 64 R C -0.548 175.733 176.300 -0.030 0.000 1.043 64 R CA -0.287 55.806 56.100 -0.011 0.000 1.083 64 R CB -0.923 29.374 30.300 -0.005 0.000 0.974 64 R HN 0.351 nan 8.270 nan 0.000 0.436 65 D N 1.190 121.561 120.400 -0.048 0.000 2.359 65 D HA 0.202 4.859 4.640 0.029 0.000 0.250 65 D C 1.110 177.349 176.300 -0.100 0.000 1.264 65 D CA 0.231 54.180 54.000 -0.085 0.000 0.911 65 D CB 0.505 41.239 40.800 -0.110 0.000 1.056 65 D HN 0.784 nan 8.370 nan 0.000 0.499 66 G N 3.565 112.311 108.800 -0.090 0.000 3.141 66 G HA2 -0.136 3.841 3.960 0.029 0.000 0.218 66 G HA3 -0.136 3.841 3.960 0.029 0.000 0.218 66 G C 1.091 175.937 174.900 -0.089 0.000 1.170 66 G CA -0.261 44.794 45.100 -0.075 0.000 0.769 66 G HN 0.485 nan 8.290 nan 0.000 0.546 67 N N -0.121 118.492 118.700 -0.145 0.000 2.646 67 N HA 0.153 4.911 4.740 0.029 0.000 0.214 67 N C 1.726 177.010 175.510 -0.376 0.000 1.042 67 N CA 1.589 54.554 53.050 -0.141 0.000 0.925 67 N CB 0.596 39.021 38.487 -0.104 0.000 1.383 67 N HN 0.292 nan 8.380 nan 0.000 0.439 68 G N 0.009 108.422 108.800 -0.646 0.000 2.391 68 G HA2 -0.274 3.703 3.960 0.029 0.000 0.204 68 G HA3 -0.274 3.703 3.960 0.029 0.000 0.204 68 G C 0.933 175.162 174.900 -1.118 0.000 1.012 68 G CA 0.644 44.806 45.100 -1.563 0.000 0.651 68 G HN 0.579 nan 8.290 nan 0.000 0.494 69 H N 0.892 119.621 119.070 -0.567 0.000 2.319 69 H HA 0.043 4.617 4.556 0.030 0.000 0.297 69 H C 2.692 177.982 175.328 -0.064 0.000 1.097 69 H CA 3.329 59.298 56.048 -0.130 0.000 1.285 69 H CB -0.524 29.223 29.762 -0.026 0.000 1.368 69 H HN 0.489 nan 8.280 nan 0.000 0.495 70 G N -1.429 107.373 108.800 0.002 0.000 2.422 70 G HA2 -0.246 3.732 3.960 0.029 0.000 0.218 70 G HA3 -0.246 3.732 3.960 0.029 0.000 0.218 70 G C 1.739 176.607 174.900 -0.052 0.000 1.146 70 G CA 1.171 46.265 45.100 -0.011 0.000 0.769 70 G HN 0.464 nan 8.290 nan 0.000 0.547 71 T N -0.404 114.097 114.554 -0.088 0.000 2.821 71 T HA -0.078 4.289 4.350 0.029 0.000 0.267 71 T C 2.006 176.749 174.700 0.071 0.000 1.046 71 T CA 1.058 63.163 62.100 0.008 0.000 1.139 71 T CB -0.347 68.500 68.868 -0.035 0.000 0.871 71 T HN 0.381 nan 8.240 nan 0.000 0.454 72 H N 0.257 119.290 119.070 -0.061 0.000 2.321 72 H HA -0.099 4.473 4.556 0.027 0.000 0.300 72 H C 2.374 177.670 175.328 -0.055 0.000 1.087 72 H CA 1.646 57.704 56.048 0.016 0.000 1.319 72 H CB -0.409 29.453 29.762 0.167 0.000 1.379 72 H HN 0.347 nan 8.280 nan 0.000 0.501 73 C N 0.807 120.118 119.300 0.018 0.000 2.432 73 C HA -0.082 4.396 4.460 0.029 0.000 0.277 73 C C 3.238 178.198 174.990 -0.051 0.000 1.249 73 C CA 1.024 60.014 59.018 -0.046 0.000 1.725 73 C CB -1.268 26.418 27.740 -0.091 0.000 2.028 73 C HN 0.703 nan 8.230 nan 0.000 0.477 74 A N 0.777 123.584 122.820 -0.020 0.000 1.948 74 A HA -0.024 4.313 4.320 0.029 0.000 0.220 74 A C 2.379 180.045 177.584 0.137 0.000 1.177 74 A CA 2.218 54.246 52.037 -0.014 0.000 0.636 74 A CB -1.234 17.673 19.000 -0.154 0.000 0.815 74 A HN 0.592 nan 8.150 nan 0.000 0.449 75 G N -1.415 107.480 108.800 0.157 0.000 2.422 75 G HA2 -0.133 3.845 3.960 0.029 0.000 0.218 75 G HA3 -0.133 3.845 3.960 0.029 0.000 0.218 75 G C 1.539 176.375 174.900 -0.107 0.000 1.146 75 G CA 1.593 46.704 45.100 0.019 0.000 0.769 75 G HN 0.442 nan 8.290 nan 0.000 0.547 76 T N 0.707 115.139 114.554 -0.203 0.000 2.904 76 T HA -0.047 4.321 4.350 0.029 0.000 0.267 76 T C 2.574 177.101 174.700 -0.288 0.000 1.059 76 T CA 0.987 62.890 62.100 -0.328 0.000 1.137 76 T CB -0.092 68.510 68.868 -0.443 0.000 0.879 76 T HN 0.075 nan 8.240 nan 0.000 0.467 77 V N 0.722 120.536 119.914 -0.167 0.000 2.261 77 V HA 0.030 4.168 4.120 0.029 0.000 0.246 77 V C 2.205 178.238 176.094 -0.101 0.000 1.047 77 V CA 1.985 64.213 62.300 -0.121 0.000 1.015 77 V CB -0.611 31.166 31.823 -0.076 0.000 0.642 77 V HN 0.607 nan 8.190 nan 0.000 0.446 78 G N -0.557 108.215 108.800 -0.047 0.000 4.956 78 G HA2 0.207 4.184 3.960 0.029 0.000 0.263 78 G HA3 0.207 4.184 3.960 0.029 0.000 0.263 78 G C 0.176 175.100 174.900 0.041 0.000 0.958 78 G CA 0.529 45.614 45.100 -0.025 0.000 0.749 78 G HN 0.532 nan 8.290 nan 0.000 0.356 79 S N -0.248 115.466 115.700 0.023 0.000 2.579 79 S HA 0.223 4.711 4.470 0.029 0.000 0.275 79 S C 1.581 176.095 174.600 -0.144 0.000 1.345 79 S CA 0.030 58.166 58.200 -0.106 0.000 1.031 79 S CB 1.950 64.982 63.200 -0.280 0.000 0.892 79 S HN 0.462 nan 8.310 nan 0.000 0.529 80 R N 1.019 121.423 120.500 -0.160 0.000 2.081 80 R HA -0.115 4.242 4.340 0.029 0.000 0.235 80 R C 1.538 177.695 176.300 -0.238 0.000 1.131 80 R CA 2.063 58.072 56.100 -0.153 0.000 0.960 80 R CB -1.111 29.122 30.300 -0.112 0.000 0.856 80 R HN 0.783 nan 8.270 nan 0.000 0.436 81 T N -0.618 113.697 114.554 -0.399 0.000 2.976 81 T HA 0.017 4.385 4.350 0.029 0.000 0.257 81 T C 0.619 174.873 174.700 -0.744 0.000 1.051 81 T CA 0.898 62.596 62.100 -0.671 0.000 1.141 81 T CB -0.029 68.181 68.868 -1.096 0.000 0.881 81 T HN 0.335 nan 8.240 nan 0.000 0.461 82 Y N 1.005 121.174 120.300 -0.218 0.000 2.467 82 Y HA 0.521 5.085 4.550 0.023 0.000 0.250 82 Y C 1.358 177.071 175.900 -0.312 0.000 1.155 82 Y CA -1.212 56.731 58.100 -0.262 0.000 1.249 82 Y CB 0.174 38.459 38.460 -0.291 0.000 1.146 82 Y HN 0.115 nan 8.280 nan 0.000 0.524 83 G N -0.366 108.311 108.800 -0.204 0.000 2.389 83 G HA2 0.401 4.379 3.960 0.029 0.000 0.317 83 G HA3 0.401 4.379 3.960 0.029 0.000 0.317 83 G C 0.583 175.315 174.900 -0.280 0.000 1.137 83 G CA -0.377 44.590 45.100 -0.221 0.000 0.870 83 G HN 0.024 nan 8.290 nan 0.000 0.496 84 V N 1.511 121.253 119.914 -0.286 0.000 2.379 84 V HA 0.062 4.199 4.120 0.029 0.000 0.245 84 V C 1.931 177.944 176.094 -0.136 0.000 1.044 84 V CA 2.029 64.180 62.300 -0.247 0.000 1.036 84 V CB -0.356 31.345 31.823 -0.203 0.000 0.664 84 V HN 0.821 nan 8.190 nan 0.000 0.453 85 A N -0.314 122.446 122.820 -0.099 0.000 2.654 85 A HA 0.407 4.744 4.320 0.029 0.000 0.345 85 A C 0.886 178.433 177.584 -0.062 0.000 1.368 85 A CA -0.448 51.572 52.037 -0.027 0.000 0.895 85 A CB 0.114 19.129 19.000 0.025 0.000 1.143 85 A HN 0.387 nan 8.150 nan 0.000 0.490 86 K N 0.241 120.575 120.400 -0.110 0.000 2.504 86 K HA -0.024 4.314 4.320 0.029 0.000 0.195 86 K C 0.515 177.091 176.600 -0.039 0.000 1.036 86 K CA 0.885 57.113 56.287 -0.099 0.000 0.984 86 K CB 0.158 32.568 32.500 -0.150 0.000 0.788 86 K HN 0.361 nan 8.250 nan 0.000 0.488 87 K N -0.163 120.225 120.400 -0.019 0.000 2.413 87 K HA 0.091 4.428 4.320 0.029 0.000 0.204 87 K C 0.035 176.614 176.600 -0.036 0.000 1.041 87 K CA -0.005 56.273 56.287 -0.014 0.000 1.082 87 K CB 1.243 33.747 32.500 0.007 0.000 0.871 87 K HN -0.094 nan 8.250 nan 0.000 0.535 88 T N 0.959 115.483 114.554 -0.050 0.000 2.813 88 T HA 0.098 4.465 4.350 0.029 0.000 0.297 88 T C -0.274 174.330 174.700 -0.161 0.000 1.036 88 T CA -0.194 61.852 62.100 -0.090 0.000 1.044 88 T CB 0.472 69.289 68.868 -0.085 0.000 0.993 88 T HN -0.014 nan 8.240 nan 0.000 0.535 89 Q N 2.483 122.131 119.800 -0.254 0.000 2.257 89 Q HA 0.434 4.791 4.340 0.029 0.000 0.255 89 Q C -0.692 174.873 176.000 -0.724 0.000 0.920 89 Q CA -0.254 55.273 55.803 -0.461 0.000 0.927 89 Q CB 1.544 29.985 28.738 -0.496 0.000 1.229 89 Q HN 0.552 nan 8.270 nan 0.000 0.433 90 L N 3.213 123.993 121.223 -0.739 0.000 2.307 90 L HA 0.515 4.873 4.340 0.029 0.000 0.284 90 L C -0.816 175.564 176.870 -0.817 0.000 1.023 90 L CA -0.568 53.864 54.840 -0.680 0.000 0.810 90 L CB 0.755 42.525 42.059 -0.482 0.000 1.231 90 L HN 0.396 nan 8.230 nan 0.000 0.423 91 F N 0.823 120.578 119.950 -0.325 0.000 2.477 91 F HA 0.579 5.124 4.527 0.030 0.000 0.335 91 F C 0.719 176.436 175.800 -0.139 0.000 1.130 91 F CA -1.062 56.750 58.000 -0.313 0.000 0.948 91 F CB 1.885 40.483 39.000 -0.669 0.000 1.154 91 F HN 0.364 nan 8.300 nan 0.000 0.439 92 G N 1.968 110.830 108.800 0.103 0.000 2.332 92 G HA2 0.560 4.537 3.960 0.029 0.000 0.310 92 G HA3 0.560 4.537 3.960 0.029 0.000 0.310 92 G C -1.452 173.533 174.900 0.143 0.000 1.123 92 G CA -0.595 44.552 45.100 0.078 0.000 0.873 92 G HN 0.453 nan 8.290 nan 0.000 0.460 93 V N 2.678 122.695 119.914 0.173 0.000 2.376 93 V HA 0.312 4.449 4.120 0.029 0.000 0.287 93 V C 0.184 176.367 176.094 0.149 0.000 1.015 93 V CA -0.968 61.428 62.300 0.160 0.000 0.834 93 V CB 1.523 33.512 31.823 0.276 0.000 1.001 93 V HN 0.790 nan 8.190 nan 0.000 0.428 94 K N 3.875 124.350 120.400 0.125 0.000 2.183 94 K HA 0.290 4.628 4.320 0.029 0.000 0.272 94 K C 0.795 177.625 176.600 0.384 0.000 1.113 94 K CA -0.203 56.195 56.287 0.186 0.000 0.949 94 K CB 0.829 33.414 32.500 0.141 0.000 1.365 94 K HN 0.680 nan 8.250 nan 0.000 0.420 95 V N 2.141 122.246 119.914 0.318 0.000 3.590 95 V HA 0.246 4.383 4.120 0.029 0.000 0.265 95 V C 0.263 176.571 176.094 0.356 0.000 1.239 95 V CA -0.061 62.431 62.300 0.320 0.000 1.117 95 V CB -0.389 31.501 31.823 0.111 0.000 0.818 95 V HN 0.412 nan 8.190 nan 0.000 0.451 96 L N 2.460 123.797 121.223 0.191 0.000 2.329 96 L HA 0.565 4.922 4.340 0.029 0.000 0.279 96 L C -0.074 176.583 176.870 -0.356 0.000 1.014 96 L CA -0.848 53.989 54.840 -0.006 0.000 0.814 96 L CB 1.652 43.692 42.059 -0.032 0.000 1.257 96 L HN 0.291 nan 8.230 nan 0.000 0.424 97 D N 0.057 120.122 120.400 -0.557 0.000 2.380 97 D HA -0.021 4.636 4.640 0.029 0.000 0.254 97 D C 0.285 176.382 176.300 -0.339 0.000 1.288 97 D CA -0.360 53.187 54.000 -0.756 0.000 1.008 97 D CB 0.627 41.109 40.800 -0.529 0.000 1.099 97 D HN 0.364 nan 8.370 nan 0.000 0.537 98 D N -1.578 118.677 120.400 -0.242 0.000 2.363 98 D HA -0.039 4.619 4.640 0.029 0.000 0.220 98 D C 0.572 176.813 176.300 -0.098 0.000 0.994 98 D CA 0.479 54.395 54.000 -0.141 0.000 0.890 98 D CB -0.448 40.294 40.800 -0.095 0.000 0.906 98 D HN 0.438 nan 8.370 nan 0.000 0.530 99 N N -0.549 118.089 118.700 -0.102 0.000 2.336 99 N HA 0.131 4.889 4.740 0.029 0.000 0.189 99 N C 1.087 176.544 175.510 -0.088 0.000 1.113 99 N CA 0.309 53.316 53.050 -0.072 0.000 0.858 99 N CB 0.816 39.269 38.487 -0.058 0.000 0.970 99 N HN 0.074 nan 8.380 nan 0.000 0.471 100 G N 0.226 108.953 108.800 -0.121 0.000 2.143 100 G HA2 -0.262 3.715 3.960 0.029 0.000 0.249 100 G HA3 -0.262 3.715 3.960 0.029 0.000 0.249 100 G C -0.081 174.742 174.900 -0.128 0.000 0.981 100 G CA 0.087 45.096 45.100 -0.151 0.000 0.665 100 G HN 0.300 nan 8.290 nan 0.000 0.528 101 S N -0.636 115.006 115.700 -0.097 0.000 2.651 101 S HA 0.858 5.345 4.470 0.029 0.000 0.291 101 S C 0.379 174.973 174.600 -0.009 0.000 1.141 101 S CA 0.066 58.230 58.200 -0.059 0.000 1.027 101 S CB 2.075 65.248 63.200 -0.045 0.000 1.043 101 S HN 1.639 nan 8.310 nan 0.000 0.530 102 G N 1.115 109.922 108.800 0.012 0.000 2.768 102 G HA2 0.485 4.463 3.960 0.029 0.000 0.297 102 G HA3 0.485 4.463 3.960 0.029 0.000 0.297 102 G C -1.776 173.134 174.900 0.018 0.000 1.430 102 G CA -0.937 44.216 45.100 0.087 0.000 1.030 102 G HN 0.580 nan 8.290 nan 0.000 0.553 103 Q N 1.165 120.984 119.800 0.030 0.000 2.364 103 Q HA 0.176 4.533 4.340 0.029 0.000 0.267 103 Q C 0.412 176.442 176.000 0.049 0.000 0.999 103 Q CA -0.492 55.306 55.803 -0.009 0.000 0.886 103 Q CB 1.148 29.885 28.738 -0.001 0.000 1.243 103 Q HN 0.559 nan 8.270 nan 0.000 0.415 104 Y N 1.050 121.326 120.300 -0.040 0.000 2.193 104 Y HA -0.272 4.296 4.550 0.029 0.000 0.285 104 Y C 2.526 178.374 175.900 -0.087 0.000 1.166 104 Y CA 1.462 59.528 58.100 -0.058 0.000 1.181 104 Y CB -0.592 37.837 38.460 -0.052 0.000 0.976 104 Y HN 0.809 nan 8.280 nan 0.000 0.520 105 S N -1.040 114.704 115.700 0.074 0.000 2.383 105 S HA -0.177 4.310 4.470 0.029 0.000 0.229 105 S C 2.082 176.604 174.600 -0.130 0.000 1.030 105 S CA 1.938 60.120 58.200 -0.030 0.000 1.002 105 S CB -0.338 62.843 63.200 -0.031 0.000 0.829 105 S HN 0.536 nan 8.310 nan 0.000 0.467 106 T N 2.065 116.515 114.554 -0.173 0.000 2.857 106 T HA 0.120 4.488 4.350 0.029 0.000 0.266 106 T C 1.693 176.156 174.700 -0.395 0.000 1.048 106 T CA 1.232 63.086 62.100 -0.409 0.000 1.139 106 T CB -0.267 68.394 68.868 -0.346 0.000 0.874 106 T HN 0.395 nan 8.240 nan 0.000 0.455 107 I N 0.597 121.083 120.570 -0.140 0.000 2.226 107 I HA -0.135 4.053 4.170 0.029 0.000 0.245 107 I C 2.199 178.260 176.117 -0.093 0.000 1.100 107 I CA 1.301 62.563 61.300 -0.062 0.000 1.374 107 I CB -0.370 37.676 38.000 0.076 0.000 1.057 107 I HN 0.206 nan 8.210 nan 0.000 0.413 108 I N 0.771 121.279 120.570 -0.103 0.000 2.179 108 I HA -0.303 3.884 4.170 0.029 0.000 0.242 108 I C 2.815 178.876 176.117 -0.093 0.000 1.088 108 I CA 1.445 62.685 61.300 -0.100 0.000 1.357 108 I CB -0.462 37.477 38.000 -0.102 0.000 1.051 108 I HN 0.183 nan 8.210 nan 0.000 0.409 109 A N 0.793 123.519 122.820 -0.156 0.000 1.908 109 A HA -0.189 4.149 4.320 0.029 0.000 0.218 109 A C 2.422 180.004 177.584 -0.004 0.000 1.181 109 A CA 2.082 54.046 52.037 -0.121 0.000 0.627 109 A CB -1.519 17.325 19.000 -0.261 0.000 0.818 109 A HN 0.491 nan 8.150 nan 0.000 0.445 110 G N -1.029 107.700 108.800 -0.117 0.000 2.408 110 G HA2 -0.182 3.795 3.960 0.029 0.000 0.217 110 G HA3 -0.182 3.795 3.960 0.029 0.000 0.217 110 G C 1.629 176.632 174.900 0.172 0.000 1.150 110 G CA 1.099 46.287 45.100 0.146 0.000 0.776 110 G HN 0.472 nan 8.290 nan 0.000 0.542 111 M N 0.497 120.130 119.600 0.055 0.000 2.099 111 M HA -0.021 4.476 4.480 0.029 0.000 0.262 111 M C 1.999 178.299 176.300 0.001 0.000 1.067 111 M CA 1.237 56.547 55.300 0.015 0.000 1.124 111 M CB -0.276 32.311 32.600 -0.022 0.000 1.353 111 M HN 0.065 nan 8.290 nan 0.000 0.410 112 D N 0.047 120.458 120.400 0.019 0.000 2.178 112 D HA -0.137 4.521 4.640 0.029 0.000 0.202 112 D C 1.667 177.978 176.300 0.020 0.000 0.974 112 D CA 1.051 55.054 54.000 0.004 0.000 0.841 112 D CB -0.296 40.509 40.800 0.009 0.000 0.953 112 D HN 0.302 nan 8.370 nan 0.000 0.478 113 F N 1.513 121.447 119.950 -0.026 0.000 2.102 113 F HA -0.237 4.307 4.527 0.029 0.000 0.298 113 F C 2.162 177.896 175.800 -0.109 0.000 1.105 113 F CA 1.175 59.163 58.000 -0.021 0.000 1.239 113 F CB -0.192 38.848 39.000 0.067 0.000 0.991 113 F HN -0.230 nan 8.300 nan 0.000 0.474 114 V N 0.804 120.579 119.914 -0.230 0.000 2.407 114 V HA -0.290 3.847 4.120 0.029 0.000 0.248 114 V C 2.784 178.546 176.094 -0.555 0.000 1.055 114 V CA 1.658 63.583 62.300 -0.624 0.000 1.049 114 V CB -1.552 29.895 31.823 -0.627 0.000 0.662 114 V HN 0.530 nan 8.190 nan 0.000 0.455 115 A N -0.723 121.905 122.820 -0.320 0.000 1.940 115 A HA -0.268 4.069 4.320 0.029 0.000 0.219 115 A C 2.557 180.003 177.584 -0.231 0.000 1.176 115 A CA 2.479 54.380 52.037 -0.226 0.000 0.631 115 A CB -0.696 18.221 19.000 -0.139 0.000 0.814 115 A HN 0.490 nan 8.150 nan 0.000 0.446 116 S N -0.873 114.664 115.700 -0.273 0.000 2.362 116 S HA -0.148 4.339 4.470 0.029 0.000 0.221 116 S C 1.801 176.198 174.600 -0.338 0.000 1.032 116 S CA 1.453 59.498 58.200 -0.257 0.000 0.973 116 S CB -0.399 62.667 63.200 -0.223 0.000 0.849 116 S HN 0.635 nan 8.310 nan 0.000 0.465 117 D N 1.235 121.285 120.400 -0.584 0.000 2.218 117 D HA -0.137 4.520 4.640 0.029 0.000 0.204 117 D C 1.998 178.135 176.300 -0.272 0.000 0.976 117 D CA 1.289 54.938 54.000 -0.584 0.000 0.853 117 D CB -0.152 39.974 40.800 -1.123 0.000 0.939 117 D HN 0.668 nan 8.370 nan 0.000 0.481 118 K N -0.140 120.136 120.400 -0.207 0.000 2.281 118 K HA -0.159 4.179 4.320 0.029 0.000 0.203 118 K C 1.257 177.824 176.600 -0.055 0.000 1.046 118 K CA 1.518 57.789 56.287 -0.026 0.000 0.938 118 K CB -0.434 32.063 32.500 -0.006 0.000 0.737 118 K HN 0.160 nan 8.250 nan 0.000 0.458 119 N N 0.493 119.133 118.700 -0.101 0.000 2.550 119 N HA -0.015 4.743 4.740 0.029 0.000 0.186 119 N C 0.520 175.982 175.510 -0.080 0.000 1.110 119 N CA 0.317 53.321 53.050 -0.078 0.000 0.912 119 N CB 0.114 38.551 38.487 -0.082 0.000 0.968 119 N HN 0.263 nan 8.380 nan 0.000 0.448 120 N N 0.156 118.791 118.700 -0.109 0.000 2.203 120 N HA 0.107 4.865 4.740 0.029 0.000 0.207 120 N C -0.485 174.956 175.510 -0.115 0.000 1.130 120 N CA 0.229 53.216 53.050 -0.106 0.000 0.861 120 N CB 0.560 38.973 38.487 -0.123 0.000 1.005 120 N HN 0.093 nan 8.380 nan 0.000 0.507 121 R N 0.364 120.801 120.500 -0.106 0.000 2.854 121 R HA 0.356 4.714 4.340 0.029 0.000 0.271 121 R C -0.634 175.673 176.300 0.011 0.000 0.996 121 R CA -0.714 55.331 56.100 -0.091 0.000 0.961 121 R CB 0.478 30.655 30.300 -0.205 0.000 1.182 121 R HN -0.110 nan 8.270 nan 0.000 0.479 122 N N 0.053 118.791 118.700 0.063 0.000 2.485 122 N HA 0.244 5.002 4.740 0.029 0.000 0.243 122 N C -1.171 174.390 175.510 0.084 0.000 0.987 122 N CA -0.113 52.972 53.050 0.059 0.000 0.940 122 N CB 0.477 38.992 38.487 0.046 0.000 1.122 122 N HN 0.440 nan 8.380 nan 0.000 0.509 123 c N 4.893 123.535 118.600 0.069 0.000 3.471 123 c HA 0.272 4.859 4.570 0.029 0.000 0.191 123 c C -1.092 173.021 174.090 0.038 0.000 1.480 123 c CA -0.900 55.472 56.329 0.070 0.000 1.281 123 c CB 0.585 43.164 42.510 0.115 0.000 1.898 123 c HN 0.623 nan 8.230 nan 0.000 0.533 124 P HA -0.135 nan 4.420 nan 0.000 0.220 124 P C 1.239 178.539 177.300 -0.000 0.000 1.148 124 P CA 1.490 64.594 63.100 0.008 0.000 0.803 124 P CB 0.276 31.976 31.700 0.001 0.000 0.782 125 K N -0.610 119.789 120.400 -0.002 0.000 2.400 125 K HA 0.294 4.631 4.320 0.029 0.000 0.194 125 K C 1.366 177.962 176.600 -0.007 0.000 1.033 125 K CA 0.632 56.910 56.287 -0.015 0.000 1.021 125 K CB 0.111 32.595 32.500 -0.028 0.000 0.808 125 K HN 0.287 nan 8.250 nan 0.000 0.505 126 G N -0.072 108.737 108.800 0.014 0.000 2.355 126 G HA2 -0.037 3.940 3.960 0.029 0.000 0.619 126 G HA3 -0.037 3.940 3.960 0.029 0.000 0.619 126 G C -1.587 173.349 174.900 0.059 0.000 1.337 126 G CA -0.903 44.214 45.100 0.028 0.000 0.993 126 G HN -0.118 nan 8.290 nan 0.000 0.599 127 V N -0.333 119.627 119.914 0.078 0.000 2.656 127 V HA 0.790 4.927 4.120 0.029 0.000 0.307 127 V C 0.155 176.323 176.094 0.124 0.000 1.051 127 V CA -0.735 61.647 62.300 0.138 0.000 0.893 127 V CB 1.655 33.580 31.823 0.171 0.000 0.999 127 V HN 1.004 nan 8.190 nan 0.000 0.426 128 V N 2.436 122.448 119.914 0.162 0.000 2.914 128 V HA 0.935 5.073 4.120 0.029 0.000 0.314 128 V C -0.034 176.179 176.094 0.198 0.000 1.084 128 V CA -0.629 61.751 62.300 0.134 0.000 0.963 128 V CB 2.095 33.975 31.823 0.094 0.000 1.025 128 V HN 1.047 nan 8.190 nan 0.000 0.432 129 A N 1.767 124.670 122.820 0.138 0.000 2.356 129 A HA 0.787 5.125 4.320 0.029 0.000 0.310 129 A C -0.494 177.155 177.584 0.107 0.000 1.075 129 A CA -0.475 51.652 52.037 0.150 0.000 0.746 129 A CB 1.800 20.847 19.000 0.079 0.000 1.221 129 A HN 0.712 nan 8.150 nan 0.000 0.443 130 S N 1.919 117.687 115.700 0.113 0.000 2.438 130 S HA 0.625 5.112 4.470 0.029 0.000 0.316 130 S C -0.937 173.717 174.600 0.089 0.000 1.084 130 S CA -0.362 57.888 58.200 0.083 0.000 1.107 130 S CB -0.112 63.125 63.200 0.061 0.000 0.981 130 S HN 0.555 nan 8.310 nan 0.000 0.466 131 L N 4.704 125.975 121.223 0.081 0.000 2.387 131 L HA 0.385 4.742 4.340 0.029 0.000 0.259 131 L C 0.114 177.041 176.870 0.096 0.000 1.050 131 L CA -0.178 54.714 54.840 0.087 0.000 0.922 131 L CB 1.470 43.570 42.059 0.069 0.000 1.280 131 L HN 0.518 nan 8.230 nan 0.000 0.449 132 S N 4.526 120.301 115.700 0.124 0.000 3.965 132 S HA 0.538 5.026 4.470 0.029 0.000 0.195 132 S C -0.316 174.399 174.600 0.192 0.000 1.449 132 S CA -0.422 57.875 58.200 0.162 0.000 0.965 132 S CB -0.585 62.718 63.200 0.172 0.000 1.459 132 S HN 0.398 nan 8.310 nan 0.000 0.476 133 L N -1.988 119.307 121.223 0.120 0.000 2.838 133 L HA 1.082 5.440 4.340 0.029 0.000 0.266 133 L C -0.350 176.577 176.870 0.095 0.000 1.040 133 L CA -0.788 54.106 54.840 0.091 0.000 0.906 133 L CB 0.772 42.884 42.059 0.088 0.000 1.501 133 L HN 0.228 nan 8.230 nan 0.000 0.407 134 G N -2.174 106.691 108.800 0.109 0.000 2.316 134 G HA2 0.713 4.691 3.960 0.029 0.000 0.296 134 G HA3 0.713 4.691 3.960 0.029 0.000 0.296 134 G C -1.101 173.919 174.900 0.201 0.000 1.399 134 G CA 0.240 45.445 45.100 0.174 0.000 0.833 134 G HN 1.519 nan 8.290 nan 0.000 0.565 135 G N -1.696 107.303 108.800 0.331 0.000 2.650 135 G HA2 0.786 4.763 3.960 0.029 0.000 0.310 135 G HA3 0.786 4.763 3.960 0.029 0.000 0.310 135 G C 0.252 175.402 174.900 0.417 0.000 1.270 135 G CA 0.491 45.769 45.100 0.295 0.000 0.810 135 G HN 1.668 nan 8.290 nan 0.000 0.493 136 G N -1.443 107.516 108.800 0.264 0.000 2.636 136 G HA2 0.408 4.386 3.960 0.029 0.000 0.246 136 G HA3 0.408 4.386 3.960 0.029 0.000 0.246 136 G C -0.195 174.813 174.900 0.180 0.000 1.216 136 G CA -0.133 45.038 45.100 0.120 0.000 0.854 136 G HN 0.822 nan 8.290 nan 0.000 0.572 137 Y N 0.657 120.929 120.300 -0.046 0.000 2.895 137 Y HA 0.258 4.825 4.550 0.029 0.000 0.334 137 Y C 0.668 176.574 175.900 0.010 0.000 1.261 137 Y CA 1.077 59.161 58.100 -0.027 0.000 1.560 137 Y CB 0.500 38.917 38.460 -0.071 0.000 1.253 137 Y HN 0.457 nan 8.280 nan 0.000 0.582 138 S N 3.793 119.005 115.700 -0.813 0.000 2.677 138 S HA 0.287 4.774 4.470 0.029 0.000 0.283 138 S C 0.497 174.584 174.600 -0.855 0.000 1.159 138 S CA -0.221 57.594 58.200 -0.643 0.000 1.001 138 S CB 0.737 63.622 63.200 -0.525 0.000 1.032 138 S HN 0.892 nan 8.310 nan 0.000 0.487 139 S N 3.840 119.203 115.700 -0.561 0.000 2.402 139 S HA -0.079 4.408 4.470 0.029 0.000 0.229 139 S C 1.747 176.200 174.600 -0.244 0.000 1.021 139 S CA 1.534 59.544 58.200 -0.317 0.000 0.974 139 S CB -0.604 62.581 63.200 -0.024 0.000 0.800 139 S HN 0.609 nan 8.310 nan 0.000 0.484 140 S N 1.553 117.115 115.700 -0.229 0.000 2.368 140 S HA -0.016 4.471 4.470 0.029 0.000 0.225 140 S C 1.972 176.424 174.600 -0.246 0.000 1.030 140 S CA 1.242 59.328 58.200 -0.189 0.000 0.999 140 S CB -0.629 62.483 63.200 -0.147 0.000 0.844 140 S HN 0.437 nan 8.310 nan 0.000 0.459 141 V N 2.848 122.528 119.914 -0.390 0.000 2.343 141 V HA -0.170 3.968 4.120 0.029 0.000 0.247 141 V C 2.095 178.016 176.094 -0.289 0.000 1.051 141 V CA 1.651 63.697 62.300 -0.425 0.000 1.036 141 V CB -0.876 30.500 31.823 -0.746 0.000 0.654 141 V HN 0.383 nan 8.190 nan 0.000 0.451 142 N N -0.098 118.422 118.700 -0.299 0.000 2.120 142 N HA -0.140 4.617 4.740 0.029 0.000 0.188 142 N C 2.118 177.555 175.510 -0.122 0.000 1.024 142 N CA 1.687 54.624 53.050 -0.188 0.000 0.852 142 N CB -0.522 37.856 38.487 -0.182 0.000 1.003 142 N HN 0.400 nan 8.380 nan 0.000 0.424 143 S N -0.043 115.582 115.700 -0.125 0.000 2.382 143 S HA -0.012 4.476 4.470 0.029 0.000 0.228 143 S C 1.907 176.460 174.600 -0.077 0.000 1.027 143 S CA 1.183 59.334 58.200 -0.082 0.000 0.991 143 S CB -0.258 62.896 63.200 -0.076 0.000 0.823 143 S HN 0.402 nan 8.310 nan 0.000 0.469 144 A N 1.258 124.018 122.820 -0.099 0.000 1.902 144 A HA 0.205 4.543 4.320 0.029 0.000 0.217 144 A C 2.446 179.990 177.584 -0.068 0.000 1.181 144 A CA 1.788 53.776 52.037 -0.082 0.000 0.623 144 A CB -1.340 17.602 19.000 -0.097 0.000 0.818 144 A HN 0.717 nan 8.150 nan 0.000 0.443 145 A N -0.176 122.601 122.820 -0.073 0.000 1.933 145 A HA 0.165 4.503 4.320 0.029 0.000 0.218 145 A C 2.470 180.031 177.584 -0.038 0.000 1.175 145 A CA 2.035 54.042 52.037 -0.050 0.000 0.628 145 A CB -0.918 18.053 19.000 -0.048 0.000 0.814 145 A HN 1.032 nan 8.150 nan 0.000 0.444 146 A N -0.258 122.538 122.820 -0.040 0.000 1.930 146 A HA -0.130 4.207 4.320 0.029 0.000 0.217 146 A C 2.241 179.808 177.584 -0.029 0.000 1.175 146 A CA 1.370 53.391 52.037 -0.027 0.000 0.627 146 A CB -0.436 18.549 19.000 -0.024 0.000 0.815 146 A HN 0.544 nan 8.150 nan 0.000 0.443 147 R N -1.163 119.315 120.500 -0.038 0.000 2.073 147 R HA -0.129 4.228 4.340 0.029 0.000 0.234 147 R C 2.121 178.395 176.300 -0.044 0.000 1.134 147 R CA 1.473 57.549 56.100 -0.039 0.000 0.952 147 R CB -0.672 29.601 30.300 -0.044 0.000 0.850 147 R HN 0.476 nan 8.270 nan 0.000 0.433 148 L N 1.469 122.663 121.223 -0.049 0.000 2.012 148 L HA -0.242 4.116 4.340 0.029 0.000 0.210 148 L C 2.431 179.274 176.870 -0.044 0.000 1.073 148 L CA 1.913 56.718 54.840 -0.058 0.000 0.748 148 L CB -0.663 41.361 42.059 -0.058 0.000 0.891 148 L HN 0.088 nan 8.230 nan 0.000 0.431 149 Q N -0.315 119.468 119.800 -0.028 0.000 2.020 149 Q HA -0.195 4.163 4.340 0.029 0.000 0.202 149 Q C 2.404 178.395 176.000 -0.015 0.000 0.982 149 Q CA 2.553 58.348 55.803 -0.014 0.000 0.838 149 Q CB -0.566 28.169 28.738 -0.005 0.000 0.899 149 Q HN 0.740 nan 8.270 nan 0.000 0.423 150 S N -0.548 115.141 115.700 -0.018 0.000 2.400 150 S HA -0.192 4.295 4.470 0.029 0.000 0.232 150 S C 1.993 176.579 174.600 -0.022 0.000 1.025 150 S CA 1.414 59.604 58.200 -0.017 0.000 0.993 150 S CB -0.936 62.253 63.200 -0.018 0.000 0.808 150 S HN 0.524 nan 8.310 nan 0.000 0.478 151 S N 0.906 116.587 115.700 -0.033 0.000 2.507 151 S HA 0.329 4.817 4.470 0.029 0.000 0.235 151 S C 1.481 176.060 174.600 -0.034 0.000 0.988 151 S CA 0.669 58.844 58.200 -0.041 0.000 0.944 151 S CB -0.749 62.414 63.200 -0.062 0.000 0.762 151 S HN 1.706 nan 8.310 nan 0.000 0.526 152 G N -0.429 108.357 108.800 -0.024 0.000 2.155 152 G HA2 -0.099 3.879 3.960 0.029 0.000 0.135 152 G HA3 -0.099 3.879 3.960 0.029 0.000 0.135 152 G C -0.323 174.574 174.900 -0.005 0.000 1.023 152 G CA -0.246 44.847 45.100 -0.013 0.000 0.688 152 G HN 0.669 nan 8.290 nan 0.000 0.499 153 V N 2.046 121.955 119.914 -0.008 0.000 2.495 153 V HA 0.644 4.781 4.120 0.029 0.000 0.298 153 V C 0.713 176.819 176.094 0.019 0.000 1.031 153 V CA -0.974 61.331 62.300 0.007 0.000 0.871 153 V CB 1.818 33.627 31.823 -0.024 0.000 0.988 153 V HN 0.423 nan 8.190 nan 0.000 0.432 154 M N 5.936 125.559 119.600 0.038 0.000 2.350 154 M HA 0.264 4.761 4.480 0.029 0.000 0.338 154 M C -0.919 175.409 176.300 0.046 0.000 1.559 154 M CA 0.264 55.590 55.300 0.042 0.000 1.217 154 M CB 0.581 33.211 32.600 0.050 0.000 1.808 154 M HN 0.443 nan 8.290 nan 0.000 0.458 155 V N 5.884 125.819 119.914 0.035 0.000 2.364 155 V HA 0.556 4.694 4.120 0.029 0.000 0.272 155 V C 0.361 176.479 176.094 0.040 0.000 1.036 155 V CA -0.743 61.577 62.300 0.034 0.000 0.880 155 V CB 0.691 32.524 31.823 0.016 0.000 0.991 155 V HN 0.897 nan 8.190 nan 0.000 0.460 156 A N 5.517 128.366 122.820 0.048 0.000 2.318 156 A HA 0.893 5.230 4.320 0.029 0.000 0.324 156 A C -0.479 177.133 177.584 0.047 0.000 1.170 156 A CA -0.531 51.535 52.037 0.048 0.000 0.810 156 A CB 1.573 20.606 19.000 0.056 0.000 1.198 156 A HN 1.321 nan 8.150 nan 0.000 0.484 157 V N -0.339 119.598 119.914 0.039 0.000 2.876 157 V HA 0.923 5.060 4.120 0.029 0.000 0.312 157 V C 0.203 176.318 176.094 0.036 0.000 1.085 157 V CA -0.560 61.765 62.300 0.041 0.000 0.945 157 V CB 1.212 33.055 31.823 0.034 0.000 1.017 157 V HN 1.705 nan 8.190 nan 0.000 0.428 158 A N 2.599 125.448 122.820 0.048 0.000 2.440 158 A HA 0.746 5.083 4.320 0.029 0.000 0.251 158 A C 1.448 179.042 177.584 0.017 0.000 1.089 158 A CA 0.175 52.237 52.037 0.042 0.000 0.779 158 A CB 0.834 19.874 19.000 0.067 0.000 1.022 158 A HN 2.128 nan 8.150 nan 0.000 0.492 159 A N 2.058 124.871 122.820 -0.011 0.000 1.969 159 A HA 0.446 4.783 4.320 0.029 0.000 0.218 159 A C 1.474 179.017 177.584 -0.068 0.000 1.169 159 A CA 1.677 53.691 52.037 -0.038 0.000 0.635 159 A CB -0.841 18.109 19.000 -0.084 0.000 0.810 159 A HN 2.829 nan 8.150 nan 0.000 0.445 160 G N -1.774 106.993 108.800 -0.056 0.000 2.515 160 G HA2 0.033 4.011 3.960 0.029 0.000 0.686 160 G HA3 0.033 4.011 3.960 0.029 0.000 0.686 160 G C -0.767 174.095 174.900 -0.063 0.000 1.274 160 G CA -0.206 44.806 45.100 -0.148 0.000 0.874 160 G HN 0.248 nan 8.290 nan 0.000 0.631 161 N N 0.823 119.478 118.700 -0.074 0.000 2.467 161 N HA 0.154 4.911 4.740 0.029 0.000 0.278 161 N C 0.650 176.195 175.510 0.059 0.000 1.306 161 N CA -0.367 52.739 53.050 0.093 0.000 0.905 161 N CB 0.351 38.825 38.487 -0.023 0.000 1.236 161 N HN 0.534 nan 8.380 nan 0.000 0.509 162 N N 0.869 119.540 118.700 -0.049 0.000 2.230 162 N HA -0.001 4.756 4.740 0.029 0.000 0.202 162 N C -0.038 175.514 175.510 0.070 0.000 1.119 162 N CA -0.059 52.982 53.050 -0.014 0.000 0.851 162 N CB 0.382 38.809 38.487 -0.100 0.000 0.990 162 N HN 0.350 nan 8.380 nan 0.000 0.497 163 N N 0.770 119.538 118.700 0.113 0.000 2.705 163 N HA -0.235 4.522 4.740 0.029 0.000 0.255 163 N C -0.896 174.742 175.510 0.214 0.000 1.008 163 N CA 0.193 53.365 53.050 0.204 0.000 0.742 163 N CB -0.523 38.087 38.487 0.205 0.000 0.906 163 N HN 0.343 nan 8.380 nan 0.000 0.541 164 A N 0.275 123.036 122.820 -0.099 0.000 2.569 164 A HA 0.414 4.751 4.320 0.029 0.000 0.290 164 A C -0.994 176.115 177.584 -0.792 0.000 1.136 164 A CA -0.666 51.230 52.037 -0.236 0.000 0.710 164 A CB 1.331 20.371 19.000 0.067 0.000 1.303 164 A HN 0.325 nan 8.150 nan 0.000 0.413 165 D N 0.884 120.979 120.400 -0.508 0.000 2.383 165 D HA 0.368 5.025 4.640 0.029 0.000 0.252 165 D C 1.146 177.420 176.300 -0.044 0.000 1.166 165 D CA 0.695 54.474 54.000 -0.369 0.000 0.879 165 D CB 1.555 42.327 40.800 -0.048 0.000 1.164 165 D HN 0.562 nan 8.370 nan 0.000 0.462 166 A N 4.696 127.496 122.820 -0.033 0.000 2.209 166 A HA -0.133 4.204 4.320 0.029 0.000 0.212 166 A C 1.971 179.666 177.584 0.185 0.000 1.158 166 A CA 0.719 52.844 52.037 0.147 0.000 0.742 166 A CB -0.279 18.747 19.000 0.042 0.000 0.790 166 A HN 0.756 nan 8.150 nan 0.000 0.472 167 R N -0.013 120.545 120.500 0.095 0.000 2.200 167 R HA -0.115 4.243 4.340 0.029 0.000 0.234 167 R C 0.744 177.072 176.300 0.047 0.000 1.127 167 R CA 2.024 58.163 56.100 0.064 0.000 0.989 167 R CB -0.754 29.554 30.300 0.014 0.000 0.869 167 R HN 0.532 nan 8.270 nan 0.000 0.459 168 N N -0.989 117.705 118.700 -0.010 0.000 2.314 168 N HA 0.105 4.863 4.740 0.029 0.000 0.200 168 N C -1.136 174.087 175.510 -0.478 0.000 1.135 168 N CA -0.153 52.752 53.050 -0.242 0.000 0.835 168 N CB 0.334 38.588 38.487 -0.389 0.000 0.989 168 N HN 0.153 nan 8.380 nan 0.000 0.478 169 Y N -0.898 119.488 120.300 0.144 0.000 2.576 169 Y HA 0.530 5.099 4.550 0.031 0.000 0.346 169 Y C -0.173 175.788 175.900 0.102 0.000 1.018 169 Y CA -1.018 57.156 58.100 0.124 0.000 1.050 169 Y CB 1.959 40.462 38.460 0.072 0.000 1.280 169 Y HN -0.277 nan 8.280 nan 0.000 0.474 170 S N 2.288 118.111 115.700 0.205 0.000 2.541 170 S HA 0.329 4.816 4.470 0.029 0.000 0.280 170 S C -2.425 172.203 174.600 0.047 0.000 1.112 170 S CA -1.250 56.961 58.200 0.017 0.000 0.925 170 S CB 2.184 65.238 63.200 -0.244 0.000 1.067 170 S HN 0.482 nan 8.310 nan 0.000 0.479 171 P HA 0.121 nan 4.420 nan 0.000 0.249 171 P C 1.010 178.322 177.300 0.020 0.000 1.241 171 P CA 0.164 63.242 63.100 -0.036 0.000 0.781 171 P CB -0.111 31.567 31.700 -0.037 0.000 1.088 172 A N 1.812 124.673 122.820 0.068 0.000 1.958 172 A HA -0.216 4.121 4.320 0.029 0.000 0.221 172 A C 2.286 179.917 177.584 0.078 0.000 1.178 172 A CA 2.501 54.583 52.037 0.075 0.000 0.642 172 A CB -1.485 17.578 19.000 0.105 0.000 0.816 172 A HN 0.430 nan 8.150 nan 0.000 0.453 173 S N -0.618 115.149 115.700 0.111 0.000 2.603 173 S HA 0.111 4.599 4.470 0.029 0.000 0.220 173 S C 0.508 175.170 174.600 0.103 0.000 0.967 173 S CA 0.464 58.743 58.200 0.131 0.000 0.920 173 S CB -0.178 63.160 63.200 0.231 0.000 0.773 173 S HN 0.507 nan 8.310 nan 0.000 0.529 174 E N 3.004 123.238 120.200 0.057 0.000 2.217 174 E HA 0.270 4.638 4.350 0.029 0.000 0.279 174 E C -1.909 174.711 176.600 0.034 0.000 1.068 174 E CA -2.432 53.989 56.400 0.035 0.000 0.882 174 E CB 0.875 30.573 29.700 -0.004 0.000 1.039 174 E HN 0.076 nan 8.360 nan 0.000 0.418 175 P HA -0.146 nan 4.420 nan 0.000 0.218 175 P C 0.743 178.058 177.300 0.025 0.000 1.148 175 P CA 1.438 64.557 63.100 0.032 0.000 0.822 175 P CB 0.188 31.907 31.700 0.032 0.000 0.784 176 S N -1.857 113.855 115.700 0.019 0.000 2.593 176 S HA 0.115 4.602 4.470 0.029 0.000 0.217 176 S C 0.769 175.379 174.600 0.017 0.000 0.966 176 S CA -0.109 58.101 58.200 0.016 0.000 0.914 176 S CB -1.197 62.009 63.200 0.010 0.000 0.776 176 S HN 0.045 nan 8.310 nan 0.000 0.523 177 V N -2.113 117.811 119.914 0.017 0.000 3.177 177 V HA 0.635 4.773 4.120 0.029 0.000 0.319 177 V C 0.060 176.168 176.094 0.024 0.000 1.125 177 V CA -1.465 60.846 62.300 0.019 0.000 1.029 177 V CB 0.940 32.770 31.823 0.012 0.000 1.119 177 V HN 0.232 nan 8.190 nan 0.000 0.452 178 c N 2.195 120.811 118.600 0.028 0.000 2.281 178 c HA 0.653 5.241 4.570 0.029 0.000 0.336 178 c C 0.691 174.791 174.090 0.016 0.000 1.217 178 c CA 0.165 56.511 56.329 0.029 0.000 1.730 178 c CB -0.932 41.604 42.510 0.042 0.000 2.338 178 c HN 1.012 nan 8.230 nan 0.000 0.521 179 T N 5.319 119.874 114.554 0.000 0.000 2.767 179 T HA 0.449 4.816 4.350 0.029 0.000 0.288 179 T C -0.301 174.357 174.700 -0.070 0.000 0.963 179 T CA -0.260 61.828 62.100 -0.020 0.000 1.019 179 T CB 1.032 69.891 68.868 -0.015 0.000 0.923 179 T HN 0.483 nan 8.240 nan 0.000 0.468 180 V N 3.203 123.072 119.914 -0.075 0.000 2.378 180 V HA 0.667 4.804 4.120 0.029 0.000 0.288 180 V C 0.822 176.802 176.094 -0.191 0.000 1.016 180 V CA -0.857 61.372 62.300 -0.119 0.000 0.840 180 V CB 1.463 33.274 31.823 -0.019 0.000 0.994 180 V HN 1.010 nan 8.190 nan 0.000 0.431 181 G N 2.946 111.452 108.800 -0.490 0.000 2.522 181 G HA2 0.711 4.688 3.960 0.029 0.000 0.304 181 G HA3 0.711 4.688 3.960 0.029 0.000 0.304 181 G C -0.392 174.466 174.900 -0.071 0.000 1.210 181 G CA -0.172 44.606 45.100 -0.537 0.000 0.960 181 G HN 1.080 nan 8.290 nan 0.000 0.497 182 A N -0.206 122.759 122.820 0.241 0.000 2.337 182 A HA 0.811 5.149 4.320 0.029 0.000 0.329 182 A C 0.229 178.013 177.584 0.333 0.000 1.146 182 A CA -0.094 52.123 52.037 0.301 0.000 0.800 182 A CB 1.388 20.564 19.000 0.293 0.000 1.220 182 A HN 1.650 nan 8.150 nan 0.000 0.472 183 S N 0.839 116.701 115.700 0.270 0.000 2.634 183 S HA 0.785 5.273 4.470 0.029 0.000 0.296 183 S C -0.850 173.898 174.600 0.247 0.000 1.104 183 S CA -0.483 57.819 58.200 0.170 0.000 0.920 183 S CB 1.655 64.939 63.200 0.141 0.000 1.111 183 S HN 0.859 nan 8.310 nan 0.000 0.493 184 D N -0.771 119.683 120.400 0.090 0.000 2.494 184 D HA 0.325 4.982 4.640 0.029 0.000 0.259 184 D C 1.053 176.998 176.300 -0.592 0.000 1.109 184 D CA -1.082 52.871 54.000 -0.077 0.000 1.040 184 D CB 0.574 41.331 40.800 -0.070 0.000 1.175 184 D HN 0.695 nan 8.370 nan 0.000 0.584 185 R N -1.101 118.591 120.500 -1.348 0.000 2.316 185 R HA -0.023 4.335 4.340 0.029 0.000 0.202 185 R C 0.227 175.868 176.300 -1.097 0.000 1.029 185 R CA 0.810 55.818 56.100 -1.821 0.000 1.018 185 R CB -0.587 28.431 30.300 -2.137 0.000 0.888 185 R HN 0.383 nan 8.270 nan 0.000 0.471 186 Y N 1.018 121.090 120.300 -0.380 0.000 2.571 186 Y HA 0.236 4.795 4.550 0.014 0.000 0.275 186 Y C -0.264 175.544 175.900 -0.153 0.000 1.179 186 Y CA -0.792 57.179 58.100 -0.214 0.000 1.242 186 Y CB 0.368 38.722 38.460 -0.177 0.000 1.126 186 Y HN 0.067 nan 8.280 nan 0.000 0.524 187 D N 0.256 120.610 120.400 -0.077 0.000 2.981 187 D HA -0.203 4.454 4.640 0.029 0.000 0.223 187 D C -0.144 176.117 176.300 -0.065 0.000 1.151 187 D CA 0.549 54.519 54.000 -0.050 0.000 0.827 187 D CB -0.913 39.864 40.800 -0.038 0.000 1.101 187 D HN 0.402 nan 8.370 nan 0.000 0.426 188 R N 0.384 120.851 120.500 -0.055 0.000 2.404 188 R HA 0.399 4.757 4.340 0.029 0.000 0.291 188 R C 0.834 177.065 176.300 -0.114 0.000 1.025 188 R CA -0.784 55.268 56.100 -0.080 0.000 0.991 188 R CB 1.354 31.625 30.300 -0.050 0.000 1.053 188 R HN 0.053 nan 8.270 nan 0.000 0.479 189 R N 1.542 121.942 120.500 -0.167 0.000 2.538 189 R HA -0.015 4.342 4.340 0.029 0.000 0.282 189 R C -0.575 175.644 176.300 -0.134 0.000 1.009 189 R CA 0.266 56.268 56.100 -0.163 0.000 1.063 189 R CB 0.479 30.688 30.300 -0.152 0.000 0.945 189 R HN 0.567 nan 8.270 nan 0.000 0.414 190 S N 2.423 118.015 115.700 -0.179 0.000 2.552 190 S HA -0.080 4.408 4.470 0.029 0.000 0.289 190 S C 1.491 175.789 174.600 -0.504 0.000 1.304 190 S CA 0.089 58.021 58.200 -0.447 0.000 1.063 190 S CB 1.250 63.923 63.200 -0.878 0.000 0.848 190 S HN 0.831 nan 8.310 nan 0.000 0.499 191 S N 2.497 117.970 115.700 -0.378 0.000 2.400 191 S HA -0.187 4.301 4.470 0.029 0.000 0.232 191 S C 1.385 175.936 174.600 -0.081 0.000 1.025 191 S CA 1.407 59.519 58.200 -0.146 0.000 0.993 191 S CB -0.696 62.498 63.200 -0.010 0.000 0.808 191 S HN 0.835 nan 8.310 nan 0.000 0.478 192 F N 1.543 121.549 119.950 0.094 0.000 2.754 192 F HA 0.495 5.037 4.527 0.026 0.000 0.297 192 F C 0.968 176.823 175.800 0.092 0.000 1.122 192 F CA -0.634 57.415 58.000 0.081 0.000 1.400 192 F CB -0.980 38.055 39.000 0.058 0.000 1.117 192 F HN 0.101 nan 8.300 nan 0.000 0.587 193 S N 1.771 117.376 115.700 -0.159 0.000 2.537 193 S HA 0.061 4.549 4.470 0.029 0.000 0.286 193 S C 0.293 174.998 174.600 0.176 0.000 1.299 193 S CA -0.405 57.856 58.200 0.103 0.000 1.067 193 S CB -0.472 62.775 63.200 0.078 0.000 0.864 193 S HN 0.512 nan 8.310 nan 0.000 0.494 194 N N 2.231 120.983 118.700 0.086 0.000 2.297 194 N HA 0.330 5.087 4.740 0.029 0.000 0.232 194 N C -0.563 174.978 175.510 0.052 0.000 1.311 194 N CA 0.351 53.360 53.050 -0.068 0.000 0.897 194 N CB 0.287 38.670 38.487 -0.173 0.000 1.137 194 N HN 0.740 nan 8.380 nan 0.000 0.449 195 Y N -2.845 117.514 120.300 0.098 0.000 2.974 195 Y HA 0.797 5.364 4.550 0.028 0.000 0.310 195 Y C 0.017 175.976 175.900 0.098 0.000 1.551 195 Y CA -0.906 57.269 58.100 0.125 0.000 1.084 195 Y CB 0.732 39.294 38.460 0.170 0.000 1.446 195 Y HN 0.711 nan 8.280 nan 0.000 0.472 196 G N -0.243 108.785 108.800 0.381 0.000 2.392 196 G HA2 0.184 4.161 3.960 0.029 0.000 0.677 196 G HA3 0.184 4.161 3.960 0.029 0.000 0.677 196 G C 0.301 175.286 174.900 0.142 0.000 1.334 196 G CA -0.135 45.109 45.100 0.240 0.000 0.961 196 G HN 1.561 nan 8.290 nan 0.000 0.616 197 S N -1.234 114.529 115.700 0.105 0.000 2.400 197 S HA -0.129 4.358 4.470 0.029 0.000 0.232 197 S C 2.348 176.979 174.600 0.052 0.000 1.025 197 S CA 2.368 60.608 58.200 0.066 0.000 0.993 197 S CB -0.123 63.109 63.200 0.052 0.000 0.808 197 S HN 1.882 nan 8.310 nan 0.000 0.478 198 V N 0.691 120.636 119.914 0.052 0.000 2.970 198 V HA 0.194 4.331 4.120 0.029 0.000 0.260 198 V C 0.619 176.725 176.094 0.020 0.000 1.100 198 V CA 0.537 62.861 62.300 0.040 0.000 1.122 198 V CB -0.722 31.131 31.823 0.050 0.000 0.721 198 V HN 0.405 nan 8.190 nan 0.000 0.483 199 L N 0.958 122.187 121.223 0.010 0.000 2.456 199 L HA 0.180 4.537 4.340 0.029 0.000 0.272 199 L C 1.286 178.146 176.870 -0.018 0.000 1.189 199 L CA 0.956 55.769 54.840 -0.046 0.000 0.846 199 L CB 0.383 42.371 42.059 -0.118 0.000 1.111 199 L HN 0.216 nan 8.230 nan 0.000 0.475 200 D N 1.692 122.070 120.400 -0.036 0.000 2.422 200 D HA 0.246 4.903 4.640 0.029 0.000 0.218 200 D C -0.052 176.261 176.300 0.022 0.000 1.047 200 D CA 0.600 54.604 54.000 0.007 0.000 0.885 200 D CB 1.306 42.117 40.800 0.017 0.000 1.035 200 D HN 0.275 nan 8.370 nan 0.000 0.502 201 I N -0.669 119.879 120.570 -0.036 0.000 2.947 201 I HA 0.293 4.480 4.170 0.029 0.000 0.301 201 I C -2.007 174.048 176.117 -0.103 0.000 1.453 201 I CA -0.685 60.634 61.300 0.033 0.000 0.984 201 I CB 1.994 40.033 38.000 0.064 0.000 1.333 201 I HN -0.350 nan 8.210 nan 0.000 0.475 202 F N 3.284 123.270 119.950 0.059 0.000 2.492 202 F HA 0.877 5.421 4.527 0.029 0.000 0.327 202 F C 0.746 176.573 175.800 0.046 0.000 1.079 202 F CA -0.164 57.869 58.000 0.055 0.000 0.967 202 F CB 2.192 41.221 39.000 0.048 0.000 1.169 202 F HN 0.500 nan 8.300 nan 0.000 0.472 203 G N 1.261 110.177 108.800 0.194 0.000 2.680 203 G HA2 0.627 4.604 3.960 0.029 0.000 0.290 203 G HA3 0.627 4.604 3.960 0.029 0.000 0.290 203 G C -3.260 171.633 174.900 -0.011 0.000 1.355 203 G CA -2.082 43.052 45.100 0.057 0.000 0.903 203 G HN 0.226 nan 8.290 nan 0.000 0.474 204 P HA 0.207 nan 4.420 nan 0.000 0.263 204 P C 0.611 177.825 177.300 -0.144 0.000 1.195 204 P CA 0.495 63.384 63.100 -0.351 0.000 0.762 204 P CB 1.265 32.237 31.700 -1.213 0.000 0.799 205 G N 1.745 110.663 108.800 0.196 0.000 3.040 205 G HA2 0.046 4.024 3.960 0.029 0.000 0.214 205 G HA3 0.046 4.024 3.960 0.029 0.000 0.214 205 G C -0.148 175.020 174.900 0.446 0.000 1.093 205 G CA 0.120 45.406 45.100 0.310 0.000 0.931 205 G HN 0.419 nan 8.290 nan 0.000 0.632 206 T N 1.645 116.505 114.554 0.509 0.000 2.758 206 T HA 0.480 4.848 4.350 0.029 0.000 0.285 206 T C 0.340 175.348 174.700 0.513 0.000 0.981 206 T CA 0.091 62.478 62.100 0.479 0.000 0.965 206 T CB 1.292 70.362 68.868 0.338 0.000 0.927 206 T HN 0.243 nan 8.240 nan 0.000 0.448 207 S N 2.442 118.356 115.700 0.357 0.000 3.766 207 S HA -0.108 4.379 4.470 0.029 0.000 0.416 207 S C -0.032 174.797 174.600 0.382 0.000 0.902 207 S CA -0.166 58.224 58.200 0.317 0.000 1.283 207 S CB -1.191 62.174 63.200 0.274 0.000 0.891 207 S HN 0.588 nan 8.310 nan 0.000 0.556 208 I N 1.914 122.636 120.570 0.253 0.000 2.312 208 I HA 0.344 4.531 4.170 0.029 0.000 0.290 208 I C 0.287 176.508 176.117 0.173 0.000 1.008 208 I CA -0.693 60.706 61.300 0.164 0.000 1.226 208 I CB 1.072 39.190 38.000 0.198 0.000 1.371 208 I HN 0.395 nan 8.210 nan 0.000 0.468 209 L N 6.741 128.000 121.223 0.060 0.000 2.331 209 L HA 0.479 4.837 4.340 0.029 0.000 0.278 209 L C 0.230 176.909 176.870 -0.319 0.000 1.106 209 L CA 1.061 55.873 54.840 -0.046 0.000 0.824 209 L CB 0.935 42.990 42.059 -0.006 0.000 1.142 209 L HN 0.740 nan 8.230 nan 0.000 0.443 210 S N 1.642 116.981 115.700 -0.602 0.000 2.757 210 S HA 0.621 5.108 4.470 0.029 0.000 0.285 210 S C -0.758 173.367 174.600 -0.791 0.000 1.196 210 S CA -0.066 57.556 58.200 -0.964 0.000 0.856 210 S CB 0.784 63.266 63.200 -1.198 0.000 1.212 210 S HN 0.889 nan 8.310 nan 0.000 0.516 211 T N 0.411 114.595 114.554 -0.616 0.000 2.856 211 T HA 0.432 4.799 4.350 0.029 0.000 0.306 211 T C -0.427 174.328 174.700 0.091 0.000 1.062 211 T CA -0.282 61.584 62.100 -0.389 0.000 1.083 211 T CB 0.432 68.889 68.868 -0.686 0.000 0.984 211 T HN 0.553 nan 8.240 nan 0.000 0.542 212 W N 2.202 123.495 121.300 -0.012 0.000 3.047 212 W HA 0.504 5.184 4.660 0.033 0.000 0.341 212 W C -0.451 176.166 176.519 0.164 0.000 1.225 212 W CA -1.622 55.778 57.345 0.092 0.000 1.150 212 W CB 1.637 31.140 29.460 0.073 0.000 1.470 212 W HN 0.919 nan 8.180 nan 0.000 0.578 213 I N 0.625 121.062 120.570 -0.221 0.000 3.194 213 I HA 0.508 4.696 4.170 0.029 0.000 0.283 213 I C 1.154 177.336 176.117 0.108 0.000 1.199 213 I CA 0.893 62.151 61.300 -0.071 0.000 1.328 213 I CB 0.133 37.997 38.000 -0.227 0.000 1.404 213 I HN 0.759 nan 8.210 nan 0.000 0.618 214 G N 2.020 110.855 108.800 0.058 0.000 2.160 214 G HA2 -0.078 3.900 3.960 0.029 0.000 0.251 214 G HA3 -0.078 3.900 3.960 0.029 0.000 0.251 214 G C 0.960 175.855 174.900 -0.008 0.000 1.008 214 G CA 0.373 45.500 45.100 0.045 0.000 0.724 214 G HN 2.228 nan 8.290 nan 0.000 0.514 215 G N -1.443 107.304 108.800 -0.089 0.000 2.305 215 G HA2 0.099 4.077 3.960 0.029 0.000 0.287 215 G HA3 0.099 4.077 3.960 0.029 0.000 0.287 215 G C 0.737 175.507 174.900 -0.217 0.000 1.036 215 G CA 1.550 46.361 45.100 -0.482 0.000 0.887 215 G HN 2.356 nan 8.290 nan 0.000 0.505 216 S N -1.390 114.399 115.700 0.148 0.000 2.753 216 S HA 0.939 5.426 4.470 0.029 0.000 0.302 216 S C 0.027 174.794 174.600 0.277 0.000 1.104 216 S CA 0.336 58.653 58.200 0.194 0.000 0.968 216 S CB 2.349 65.660 63.200 0.184 0.000 1.278 216 S HN 1.608 nan 8.310 nan 0.000 0.549 217 T N -1.856 112.773 114.554 0.125 0.000 2.883 217 T HA 0.845 5.212 4.350 0.029 0.000 0.301 217 T C -0.970 173.696 174.700 -0.057 0.000 1.158 217 T CA -0.887 61.203 62.100 -0.016 0.000 1.007 217 T CB 1.708 70.470 68.868 -0.177 0.000 1.186 217 T HN 0.814 nan 8.240 nan 0.000 0.499 218 R N -0.178 120.273 120.500 -0.082 0.000 2.692 218 R HA 0.681 5.038 4.340 0.029 0.000 0.269 218 R C -1.376 174.910 176.300 -0.023 0.000 1.030 218 R CA -0.700 55.313 56.100 -0.145 0.000 0.882 218 R CB 2.353 32.393 30.300 -0.434 0.000 1.250 218 R HN 0.758 nan 8.270 nan 0.000 0.465 219 S N 2.204 117.867 115.700 -0.062 0.000 2.429 219 S HA 0.713 5.200 4.470 0.029 0.000 0.302 219 S C -0.380 174.168 174.600 -0.085 0.000 1.115 219 S CA -0.611 57.599 58.200 0.016 0.000 1.095 219 S CB 0.118 63.338 63.200 0.033 0.000 0.987 219 S HN 0.443 nan 8.310 nan 0.000 0.474 220 I N 1.026 121.533 120.570 -0.104 0.000 3.264 220 I HA 0.782 4.970 4.170 0.029 0.000 0.315 220 I C -0.739 175.349 176.117 -0.047 0.000 1.154 220 I CA -0.951 60.243 61.300 -0.177 0.000 0.962 220 I CB 2.084 39.866 38.000 -0.364 0.000 1.265 220 I HN 0.408 nan 8.210 nan 0.000 0.463 221 S N 0.076 115.741 115.700 -0.058 0.000 2.542 221 S HA 0.986 5.473 4.470 0.029 0.000 0.293 221 S C -0.327 174.168 174.600 -0.176 0.000 1.089 221 S CA -0.358 57.850 58.200 0.014 0.000 0.961 221 S CB 1.769 65.038 63.200 0.115 0.000 1.062 221 S HN 1.327 nan 8.310 nan 0.000 0.483 222 G N 0.294 109.065 108.800 -0.047 0.000 2.347 222 G HA2 0.304 4.281 3.960 0.029 0.000 0.303 222 G HA3 0.304 4.281 3.960 0.029 0.000 0.303 222 G C 0.323 175.369 174.900 0.243 0.000 1.481 222 G CA -0.033 44.959 45.100 -0.180 0.000 0.914 222 G HN 0.729 nan 8.290 nan 0.000 0.638 223 T N -1.694 113.039 114.554 0.298 0.000 2.977 223 T HA -0.046 4.321 4.350 0.029 0.000 0.271 223 T C 2.327 177.117 174.700 0.149 0.000 1.105 223 T CA 2.232 64.474 62.100 0.235 0.000 1.116 223 T CB -0.143 68.828 68.868 0.172 0.000 0.878 223 T HN 0.501 nan 8.240 nan 0.000 0.509 224 S N 1.204 116.982 115.700 0.129 0.000 2.420 224 S HA -0.034 4.453 4.470 0.029 0.000 0.237 224 S C 1.759 176.410 174.600 0.084 0.000 1.023 224 S CA 1.474 59.747 58.200 0.121 0.000 0.991 224 S CB -0.386 62.933 63.200 0.198 0.000 0.792 224 S HN 0.405 nan 8.310 nan 0.000 0.488 225 M N 0.403 120.079 119.600 0.127 0.000 2.466 225 M HA 0.307 4.805 4.480 0.029 0.000 0.265 225 M C 2.159 178.613 176.300 0.257 0.000 1.122 225 M CA 0.701 56.105 55.300 0.173 0.000 1.157 225 M CB -0.706 32.016 32.600 0.204 0.000 1.352 225 M HN 0.255 nan 8.290 nan 0.000 0.464 226 A N -0.454 122.500 122.820 0.222 0.000 1.898 226 A HA -0.138 4.200 4.320 0.029 0.000 0.216 226 A C 2.244 179.937 177.584 0.182 0.000 1.181 226 A CA 2.247 54.401 52.037 0.196 0.000 0.620 226 A CB -1.278 17.810 19.000 0.146 0.000 0.819 226 A HN 0.444 nan 8.150 nan 0.000 0.442 227 T N 0.906 115.537 114.554 0.128 0.000 2.635 227 T HA -0.112 4.256 4.350 0.029 0.000 0.267 227 T C -0.237 174.509 174.700 0.078 0.000 1.040 227 T CA 1.883 64.037 62.100 0.089 0.000 1.156 227 T CB -1.235 67.678 68.868 0.075 0.000 0.863 227 T HN 0.516 nan 8.240 nan 0.000 0.430 228 P HA -0.095 nan 4.420 nan 0.000 0.222 228 P C 1.143 178.405 177.300 -0.064 0.000 1.147 228 P CA 1.189 64.275 63.100 -0.023 0.000 0.790 228 P CB -0.190 31.462 31.700 -0.080 0.000 0.780 229 H N -0.254 118.791 119.070 -0.042 0.000 2.326 229 H HA -0.042 4.530 4.556 0.027 0.000 0.301 229 H C 2.070 177.384 175.328 -0.024 0.000 1.081 229 H CA 1.254 57.261 56.048 -0.070 0.000 1.334 229 H CB -0.573 29.134 29.762 -0.092 0.000 1.385 229 H HN -0.015 nan 8.280 nan 0.000 0.504 230 V N 1.229 121.229 119.914 0.143 0.000 2.358 230 V HA -0.235 3.902 4.120 0.029 0.000 0.246 230 V C 2.869 179.014 176.094 0.084 0.000 1.047 230 V CA 1.448 63.812 62.300 0.107 0.000 1.035 230 V CB -1.000 30.879 31.823 0.095 0.000 0.658 230 V HN 0.441 nan 8.190 nan 0.000 0.452 231 A N 0.772 123.630 122.820 0.064 0.000 1.865 231 A HA -0.146 4.191 4.320 0.029 0.000 0.217 231 A C 2.463 180.073 177.584 0.044 0.000 1.191 231 A CA 2.183 54.252 52.037 0.053 0.000 0.623 231 A CB -1.432 17.593 19.000 0.042 0.000 0.826 231 A HN 0.524 nan 8.150 nan 0.000 0.444 232 G N -0.284 108.522 108.800 0.011 0.000 2.440 232 G HA2 -0.200 3.777 3.960 0.029 0.000 0.218 232 G HA3 -0.200 3.777 3.960 0.029 0.000 0.218 232 G C 1.498 176.434 174.900 0.061 0.000 1.154 232 G CA 1.318 46.419 45.100 0.001 0.000 0.767 232 G HN 0.525 nan 8.290 nan 0.000 0.552 233 L N 1.470 122.736 121.223 0.072 0.000 2.042 233 L HA 0.083 4.441 4.340 0.029 0.000 0.210 233 L C 3.067 180.052 176.870 0.192 0.000 1.076 233 L CA 2.244 57.162 54.840 0.130 0.000 0.749 233 L CB -0.861 41.275 42.059 0.127 0.000 0.893 233 L HN 0.249 nan 8.230 nan 0.000 0.432 234 A N -0.435 122.467 122.820 0.136 0.000 1.883 234 A HA -0.146 4.192 4.320 0.029 0.000 0.217 234 A C 2.480 180.119 177.584 0.091 0.000 1.186 234 A CA 2.117 54.221 52.037 0.112 0.000 0.624 234 A CB -1.298 17.755 19.000 0.088 0.000 0.822 234 A HN 0.605 nan 8.150 nan 0.000 0.444 235 A N -1.318 121.555 122.820 0.089 0.000 1.883 235 A HA -0.175 4.163 4.320 0.029 0.000 0.217 235 A C 2.180 179.810 177.584 0.078 0.000 1.186 235 A CA 1.832 53.908 52.037 0.064 0.000 0.624 235 A CB -0.965 18.063 19.000 0.047 0.000 0.822 235 A HN 0.848 nan 8.150 nan 0.000 0.444 236 Y N 0.470 120.767 120.300 -0.005 0.000 2.128 236 Y HA -0.169 4.400 4.550 0.032 0.000 0.284 236 Y C 1.906 177.800 175.900 -0.009 0.000 1.154 236 Y CA 2.018 60.116 58.100 -0.004 0.000 1.149 236 Y CB -0.278 38.192 38.460 0.016 0.000 0.976 236 Y HN 0.208 nan 8.280 nan 0.000 0.505 237 L N -0.556 120.702 121.223 0.058 0.000 2.156 237 L HA -0.205 4.152 4.340 0.029 0.000 0.208 237 L C 2.423 179.189 176.870 -0.172 0.000 1.095 237 L CA 1.278 56.061 54.840 -0.094 0.000 0.770 237 L CB -0.430 41.637 42.059 0.013 0.000 0.914 237 L HN 0.344 nan 8.230 nan 0.000 0.439 238 M N -0.603 118.937 119.600 -0.101 0.000 2.132 238 M HA -0.145 4.352 4.480 0.029 0.000 0.263 238 M C 2.460 178.695 176.300 -0.108 0.000 1.065 238 M CA 2.176 57.418 55.300 -0.097 0.000 1.122 238 M CB -0.558 32.016 32.600 -0.043 0.000 1.365 238 M HN 0.377 nan 8.290 nan 0.000 0.411 239 T N -0.718 113.766 114.554 -0.117 0.000 2.833 239 T HA -0.088 4.280 4.350 0.029 0.000 0.269 239 T C 1.679 176.282 174.700 -0.162 0.000 1.054 239 T CA 0.964 62.991 62.100 -0.122 0.000 1.135 239 T CB -0.680 68.119 68.868 -0.114 0.000 0.869 239 T HN 0.356 nan 8.240 nan 0.000 0.466 240 L N 0.817 121.893 121.223 -0.245 0.000 2.465 240 L HA 0.202 4.559 4.340 0.029 0.000 0.224 240 L C 2.227 179.006 176.870 -0.152 0.000 1.145 240 L CA 0.767 55.469 54.840 -0.230 0.000 0.834 240 L CB -0.806 41.059 42.059 -0.323 0.000 0.944 240 L HN 0.687 nan 8.230 nan 0.000 0.451 241 G N -0.494 108.219 108.800 -0.145 0.000 2.143 241 G HA2 -0.276 3.701 3.960 0.029 0.000 0.249 241 G HA3 -0.276 3.701 3.960 0.029 0.000 0.249 241 G C 1.046 175.860 174.900 -0.143 0.000 0.981 241 G CA 0.345 45.375 45.100 -0.117 0.000 0.665 241 G HN 0.224 nan 8.290 nan 0.000 0.528 242 K N -0.547 119.724 120.400 -0.215 0.000 2.217 242 K HA 0.113 4.450 4.320 0.029 0.000 0.202 242 K C 1.238 177.553 176.600 -0.475 0.000 1.051 242 K CA 1.466 57.560 56.287 -0.322 0.000 0.952 242 K CB 0.122 32.368 32.500 -0.424 0.000 0.736 242 K HN 0.513 nan 8.250 nan 0.000 0.453 243 T N -0.592 113.731 114.554 -0.385 0.000 2.665 243 T HA 0.294 4.662 4.350 0.029 0.000 0.303 243 T C -1.339 173.273 174.700 -0.147 0.000 1.334 243 T CA -0.521 61.395 62.100 -0.306 0.000 1.011 243 T CB 1.669 70.265 68.868 -0.453 0.000 1.573 243 T HN 0.246 nan 8.240 nan 0.000 0.492 244 T N -1.257 113.249 114.554 -0.080 0.000 2.804 244 T HA 0.749 5.117 4.350 0.029 0.000 0.290 244 T C 1.438 176.131 174.700 -0.011 0.000 1.099 244 T CA 0.004 62.081 62.100 -0.039 0.000 1.011 244 T CB 0.965 69.819 68.868 -0.024 0.000 1.291 244 T HN 0.764 nan 8.240 nan 0.000 0.523 245 A N 0.384 123.204 122.820 0.001 0.000 1.933 245 A HA 0.246 4.583 4.320 0.029 0.000 0.218 245 A C 2.486 180.082 177.584 0.020 0.000 1.175 245 A CA 2.009 54.055 52.037 0.015 0.000 0.628 245 A CB -1.501 17.509 19.000 0.016 0.000 0.814 245 A HN 1.325 nan 8.150 nan 0.000 0.444 246 A N -0.275 122.554 122.820 0.015 0.000 2.014 246 A HA 0.058 4.396 4.320 0.029 0.000 0.218 246 A C 2.167 179.770 177.584 0.033 0.000 1.163 246 A CA 1.927 53.976 52.037 0.020 0.000 0.652 246 A CB -0.428 18.580 19.000 0.014 0.000 0.808 246 A HN 0.963 nan 8.150 nan 0.000 0.449 247 S N -1.846 113.876 115.700 0.037 0.000 2.603 247 S HA 0.512 4.999 4.470 0.029 0.000 0.232 247 S C 1.654 176.314 174.600 0.099 0.000 1.016 247 S CA 0.562 58.800 58.200 0.064 0.000 0.976 247 S CB 0.197 63.434 63.200 0.060 0.000 0.921 247 S HN 0.650 nan 8.310 nan 0.000 0.516 248 A N 1.105 123.972 122.820 0.077 0.000 1.933 248 A HA -0.068 4.270 4.320 0.029 0.000 0.218 248 A C 2.351 180.029 177.584 0.157 0.000 1.175 248 A CA 1.379 53.481 52.037 0.108 0.000 0.628 248 A CB -1.434 17.605 19.000 0.065 0.000 0.814 248 A HN 0.677 nan 8.150 nan 0.000 0.444 249 c N -0.558 118.109 118.600 0.112 0.000 2.432 249 c HA -0.074 4.514 4.570 0.029 0.000 0.277 249 c C 2.858 177.015 174.090 0.111 0.000 1.249 249 c CA 1.343 57.733 56.329 0.103 0.000 1.725 249 c CB -1.306 41.247 42.510 0.071 0.000 2.028 249 c HN 0.660 nan 8.230 nan 0.000 0.477 250 R N -1.276 119.289 120.500 0.108 0.000 2.091 250 R HA -0.173 4.185 4.340 0.029 0.000 0.238 250 R C 2.229 178.600 176.300 0.119 0.000 1.136 250 R CA 2.293 58.452 56.100 0.099 0.000 0.959 250 R CB -0.743 29.610 30.300 0.089 0.000 0.856 250 R HN 0.784 nan 8.270 nan 0.000 0.437 251 Y N 1.126 121.456 120.300 0.049 0.000 2.181 251 Y HA -0.194 4.373 4.550 0.029 0.000 0.288 251 Y C 1.957 177.898 175.900 0.069 0.000 1.146 251 Y CA 1.557 59.690 58.100 0.054 0.000 1.164 251 Y CB -0.077 38.413 38.460 0.049 0.000 0.982 251 Y HN -0.030 nan 8.280 nan 0.000 0.515 252 I N -0.133 120.564 120.570 0.211 0.000 2.252 252 I HA -0.318 3.870 4.170 0.029 0.000 0.245 252 I C 2.657 178.811 176.117 0.061 0.000 1.102 252 I CA 1.141 62.529 61.300 0.146 0.000 1.385 252 I CB -0.710 37.399 38.000 0.182 0.000 1.064 252 I HN 0.342 nan 8.210 nan 0.000 0.414 253 A N 0.547 123.404 122.820 0.061 0.000 1.902 253 A HA -0.245 4.092 4.320 0.029 0.000 0.217 253 A C 1.931 179.520 177.584 0.009 0.000 1.181 253 A CA 2.088 54.154 52.037 0.049 0.000 0.623 253 A CB -0.622 18.410 19.000 0.053 0.000 0.818 253 A HN 0.327 nan 8.150 nan 0.000 0.443 254 D N -0.445 119.930 120.400 -0.042 0.000 2.149 254 D HA -0.108 4.549 4.640 0.029 0.000 0.198 254 D C 1.934 178.169 176.300 -0.108 0.000 0.990 254 D CA 2.036 55.986 54.000 -0.083 0.000 0.839 254 D CB -0.367 40.349 40.800 -0.141 0.000 0.948 254 D HN 0.627 nan 8.370 nan 0.000 0.460 255 T N -2.574 111.880 114.554 -0.168 0.000 3.092 255 T HA 0.550 4.918 4.350 0.029 0.000 0.258 255 T C 0.713 175.471 174.700 0.096 0.000 1.031 255 T CA -0.203 61.829 62.100 -0.113 0.000 0.925 255 T CB 0.205 68.880 68.868 -0.321 0.000 1.036 255 T HN 0.086 nan 8.240 nan 0.000 0.544 256 A N 1.779 124.657 122.820 0.097 0.000 2.406 256 A HA 0.400 4.737 4.320 0.029 0.000 0.243 256 A C 0.228 177.899 177.584 0.144 0.000 1.082 256 A CA -0.522 51.614 52.037 0.165 0.000 0.786 256 A CB -0.313 18.760 19.000 0.121 0.000 1.029 256 A HN 0.616 nan 8.150 nan 0.000 0.495 257 N N 0.515 119.272 118.700 0.095 0.000 2.483 257 N HA 0.272 5.029 4.740 0.029 0.000 0.264 257 N C -0.651 174.862 175.510 0.005 0.000 1.197 257 N CA 0.424 53.456 53.050 -0.031 0.000 0.927 257 N CB 0.505 38.916 38.487 -0.127 0.000 1.065 257 N HN 0.519 nan 8.380 nan 0.000 0.461 258 K N 1.067 121.463 120.400 -0.007 0.000 2.292 258 K HA 0.402 4.740 4.320 0.029 0.000 0.257 258 K C 0.461 177.052 176.600 -0.015 0.000 0.940 258 K CA -0.831 55.457 56.287 0.002 0.000 0.811 258 K CB 1.963 34.468 32.500 0.009 0.000 1.120 258 K HN 0.692 nan 8.250 nan 0.000 0.428 259 G N 2.346 111.135 108.800 -0.019 0.000 2.160 259 G HA2 -0.237 3.741 3.960 0.029 0.000 0.251 259 G HA3 -0.237 3.741 3.960 0.029 0.000 0.251 259 G C 0.062 174.938 174.900 -0.041 0.000 1.008 259 G CA 0.343 45.426 45.100 -0.029 0.000 0.724 259 G HN 0.752 nan 8.290 nan 0.000 0.514 260 D N -0.445 119.924 120.400 -0.051 0.000 2.367 260 D HA 0.175 4.832 4.640 0.029 0.000 0.207 260 D C 1.555 177.812 176.300 -0.072 0.000 1.034 260 D CA 0.129 54.096 54.000 -0.055 0.000 0.861 260 D CB 0.413 41.181 40.800 -0.053 0.000 0.943 260 D HN 0.468 nan 8.370 nan 0.000 0.515 261 L N 1.244 122.401 121.223 -0.109 0.000 2.375 261 L HA 0.230 4.588 4.340 0.029 0.000 0.271 261 L C 0.882 177.667 176.870 -0.141 0.000 1.107 261 L CA -0.449 54.296 54.840 -0.159 0.000 0.806 261 L CB 1.384 43.262 42.059 -0.301 0.000 1.146 261 L HN -0.108 nan 8.230 nan 0.000 0.447 262 S N 0.788 116.411 115.700 -0.128 0.000 2.690 262 S HA 0.306 4.794 4.470 0.029 0.000 0.291 262 S C 0.381 174.907 174.600 -0.123 0.000 1.138 262 S CA -0.645 57.493 58.200 -0.103 0.000 1.013 262 S CB 1.402 64.558 63.200 -0.073 0.000 1.053 262 S HN 0.729 nan 8.310 nan 0.000 0.539 263 N N -0.348 118.295 118.700 -0.095 0.000 2.721 263 N HA -0.129 4.629 4.740 0.029 0.000 0.249 263 N C -0.932 174.506 175.510 -0.120 0.000 1.072 263 N CA 0.411 53.404 53.050 -0.096 0.000 0.710 263 N CB -1.425 37.009 38.487 -0.087 0.000 0.993 263 N HN 0.647 nan 8.380 nan 0.000 0.547 264 I N 1.229 121.724 120.570 -0.126 0.000 2.337 264 I HA 0.256 4.443 4.170 0.029 0.000 0.291 264 I C -1.464 174.614 176.117 -0.065 0.000 1.046 264 I CA -1.799 59.431 61.300 -0.117 0.000 1.324 264 I CB 0.323 38.237 38.000 -0.142 0.000 1.409 264 I HN 0.035 nan 8.210 nan 0.000 0.494 265 P HA 0.032 nan 4.420 nan 0.000 0.268 265 P C -0.196 177.126 177.300 0.037 0.000 1.205 265 P CA -0.288 62.755 63.100 -0.095 0.000 0.771 265 P CB 0.313 31.813 31.700 -0.334 0.000 0.858 266 F N 2.305 122.224 119.950 -0.052 0.000 2.604 266 F HA 0.220 4.764 4.527 0.029 0.000 0.393 266 F C 1.609 177.422 175.800 0.022 0.000 1.043 266 F CA 2.221 60.214 58.000 -0.012 0.000 1.227 266 F CB -0.301 38.692 39.000 -0.013 0.000 1.016 266 F HN 0.662 nan 8.300 nan 0.000 0.556 267 G N 2.822 111.353 108.800 -0.448 0.000 2.213 267 G HA2 -0.230 3.748 3.960 0.029 0.000 0.236 267 G HA3 -0.230 3.748 3.960 0.029 0.000 0.236 267 G C 0.306 175.165 174.900 -0.069 0.000 0.991 267 G CA 0.037 44.984 45.100 -0.254 0.000 0.629 267 G HN 0.828 nan 8.290 nan 0.000 0.517 268 T N 1.624 116.175 114.554 -0.005 0.000 2.875 268 T HA 0.564 4.931 4.350 0.029 0.000 0.284 268 T C 0.837 175.590 174.700 0.089 0.000 0.995 268 T CA 0.163 62.327 62.100 0.106 0.000 1.060 268 T CB 2.043 71.046 68.868 0.225 0.000 0.967 268 T HN 1.331 nan 8.240 nan 0.000 0.476 269 V N 1.974 121.974 119.914 0.143 0.000 2.740 269 V HA 0.249 4.386 4.120 0.029 0.000 0.303 269 V C 0.394 176.599 176.094 0.184 0.000 1.054 269 V CA -0.521 61.858 62.300 0.132 0.000 1.106 269 V CB 0.086 31.989 31.823 0.134 0.000 0.957 269 V HN 0.943 nan 8.190 nan 0.000 0.486 270 N N 4.023 122.768 118.700 0.074 0.000 3.091 270 N HA 0.570 5.327 4.740 0.029 0.000 0.255 270 N C -1.125 174.412 175.510 0.045 0.000 1.204 270 N CA -0.460 52.595 53.050 0.008 0.000 0.990 270 N CB 0.146 38.608 38.487 -0.042 0.000 1.260 270 N HN 0.779 nan 8.380 nan 0.000 0.502 271 L N 2.479 123.785 121.223 0.139 0.000 2.438 271 L HA 0.513 4.870 4.340 0.029 0.000 0.270 271 L C -1.313 175.679 176.870 0.203 0.000 0.972 271 L CA -0.992 53.934 54.840 0.144 0.000 0.831 271 L CB 2.030 44.176 42.059 0.146 0.000 1.273 271 L HN 0.254 nan 8.230 nan 0.000 0.405 272 L N 3.165 124.473 121.223 0.141 0.000 2.349 272 L HA 0.770 5.127 4.340 0.029 0.000 0.278 272 L C 0.269 177.241 176.870 0.169 0.000 0.996 272 L CA -0.165 54.770 54.840 0.158 0.000 0.825 272 L CB 1.670 43.783 42.059 0.091 0.000 1.243 272 L HN 0.699 nan 8.230 nan 0.000 0.412 273 A N 4.248 127.173 122.820 0.176 0.000 2.565 273 A HA 0.282 4.619 4.320 0.029 0.000 0.237 273 A C -1.153 176.588 177.584 0.261 0.000 1.053 273 A CA 0.632 52.782 52.037 0.187 0.000 0.755 273 A CB -0.385 18.703 19.000 0.148 0.000 0.980 273 A HN 0.810 nan 8.150 nan 0.000 0.506 274 Y N 1.882 122.246 120.300 0.107 0.000 2.442 274 Y HA 0.314 4.881 4.550 0.029 0.000 0.330 274 Y C 0.528 176.522 175.900 0.158 0.000 1.100 274 Y CA -1.044 57.129 58.100 0.120 0.000 1.034 274 Y CB 1.113 39.633 38.460 0.100 0.000 1.285 274 Y HN 0.819 nan 8.280 nan 0.000 0.440 275 N N 2.985 121.578 118.700 -0.177 0.000 2.412 275 N HA -0.059 4.699 4.740 0.029 0.000 0.184 275 N C -0.537 174.811 175.510 -0.269 0.000 1.101 275 N CA 0.526 53.508 53.050 -0.114 0.000 0.881 275 N CB -0.093 38.388 38.487 -0.011 0.000 0.969 275 N HN 0.745 nan 8.380 nan 0.000 0.459 276 N N -0.173 117.892 118.700 -1.058 0.000 2.708 276 N HA -0.267 4.490 4.740 0.029 0.000 0.249 276 N C -1.242 174.205 175.510 -0.105 0.000 1.097 276 N CA 0.623 53.281 53.050 -0.655 0.000 0.710 276 N CB -1.338 36.990 38.487 -0.266 0.000 1.032 276 N HN 0.522 nan 8.380 nan 0.000 0.551 277 Y N 1.386 121.608 120.300 -0.130 0.000 2.359 277 Y HA 0.333 4.899 4.550 0.027 0.000 0.334 277 Y C 0.502 176.414 175.900 0.019 0.000 1.058 277 Y CA 0.047 58.161 58.100 0.025 0.000 1.244 277 Y CB 0.457 38.976 38.460 0.098 0.000 1.187 277 Y HN 0.213 nan 8.280 nan 0.000 0.510 278 Q N 5.597 125.059 119.800 -0.564 0.000 2.430 278 Q HA 0.758 5.115 4.340 0.029 0.000 0.245 278 Q C 0.106 175.545 176.000 -0.935 0.000 1.021 278 Q CA -0.357 55.121 55.803 -0.543 0.000 0.867 278 Q CB 0.433 nan 28.738 nan 0.000 1.210 278 Q HN 1.133 nan 8.270 nan 0.000 0.487 279 A N 0.000 122.296 122.820 -0.873 0.000 2.254 279 A HA 0.000 4.338 4.320 0.029 0.000 0.244 279 A CA 0.000 51.676 52.037 -0.602 0.000 0.836 279 A CB 0.000 18.814 19.000 -0.309 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486