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 3dvr_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 0.000 177.354 177.584 -0.383 0.000 1.274 1 A CA 0.000 51.745 52.037 -0.487 0.000 0.836 1 A CB 0.000 18.408 19.000 -0.987 0.000 0.831 2 A N 0.843 123.559 122.820 -0.172 0.000 2.359 2 A HA 0.749 5.084 4.320 0.025 0.000 0.303 2 A C -0.658 176.910 177.584 -0.027 0.000 1.066 2 A CA -0.260 51.766 52.037 -0.017 0.000 0.730 2 A CB 1.334 20.446 19.000 0.187 0.000 1.211 2 A HN 1.028 nan 8.150 nan 0.000 0.439 3 Q N 2.425 122.224 119.800 -0.002 0.000 2.394 3 Q HA 0.453 4.808 4.340 0.025 0.000 0.259 3 Q C -0.075 175.925 176.000 -0.001 0.000 1.021 3 Q CA -0.427 55.408 55.803 0.053 0.000 0.805 3 Q CB 0.815 29.651 28.738 0.163 0.000 1.226 3 Q HN 0.841 nan 8.270 nan 0.000 0.476 4 T N 1.200 115.753 114.554 -0.001 0.000 2.868 4 T HA 0.188 4.553 4.350 0.025 0.000 0.292 4 T C 0.454 175.157 174.700 0.005 0.000 1.028 4 T CA -0.450 61.648 62.100 -0.002 0.000 1.059 4 T CB 0.461 69.338 68.868 0.015 0.000 0.991 4 T HN 0.826 nan 8.240 nan 0.000 0.531 5 N N -0.204 118.504 118.700 0.013 0.000 2.716 5 N HA -0.171 4.584 4.740 0.025 0.000 0.250 5 N C 0.187 175.710 175.510 0.021 0.000 1.033 5 N CA 0.787 53.851 53.050 0.024 0.000 0.727 5 N CB -1.565 36.937 38.487 0.025 0.000 0.950 5 N HN 1.088 nan 8.380 nan 0.000 0.541 6 A N 0.356 123.186 122.820 0.017 0.000 2.332 6 A HA 0.520 4.855 4.320 0.025 0.000 0.258 6 A C -1.735 175.863 177.584 0.023 0.000 1.087 6 A CA -0.879 51.161 52.037 0.005 0.000 0.802 6 A CB 0.139 19.150 19.000 0.018 0.000 1.042 6 A HN 0.002 nan 8.150 nan 0.000 0.489 7 P HA -0.083 nan 4.420 nan 0.000 0.265 7 P C 1.032 178.316 177.300 -0.026 0.000 1.187 7 P CA -0.063 63.047 63.100 0.017 0.000 0.766 7 P CB 0.259 31.947 31.700 -0.020 0.000 0.820 8 W N 2.969 124.264 121.300 -0.008 0.000 2.325 8 W HA -0.149 4.525 4.660 0.022 0.000 0.299 8 W C 1.263 177.752 176.519 -0.049 0.000 1.215 8 W CA 1.465 58.786 57.345 -0.039 0.000 1.244 8 W CB -1.984 27.436 29.460 -0.067 0.000 1.140 8 W HN 0.400 nan 8.180 nan 0.000 0.523 9 G N 2.084 110.250 108.800 -1.057 0.000 2.408 9 G HA2 -0.191 3.784 3.960 0.025 0.000 0.217 9 G HA3 -0.191 3.784 3.960 0.025 0.000 0.217 9 G C 1.841 176.467 174.900 -0.456 0.000 1.150 9 G CA 1.348 45.778 45.100 -1.117 0.000 0.776 9 G HN 0.291 nan 8.290 nan 0.000 0.542 10 L N 0.592 121.599 121.223 -0.360 0.000 2.027 10 L HA -0.057 4.298 4.340 0.025 0.000 0.206 10 L C 3.427 180.101 176.870 -0.327 0.000 1.074 10 L CA 1.107 55.604 54.840 -0.571 0.000 0.745 10 L CB -0.591 41.000 42.059 -0.780 0.000 0.898 10 L HN 0.309 nan 8.230 nan 0.000 0.433 11 A N 0.184 122.946 122.820 -0.098 0.000 1.940 11 A HA -0.266 4.069 4.320 0.025 0.000 0.219 11 A C 2.352 180.012 177.584 0.126 0.000 1.176 11 A CA 1.936 54.016 52.037 0.070 0.000 0.631 11 A CB -0.503 18.544 19.000 0.079 0.000 0.814 11 A HN 0.275 nan 8.150 nan 0.000 0.446 12 R N 0.125 120.680 120.500 0.090 0.000 2.081 12 R HA 0.038 4.393 4.340 0.025 0.000 0.235 12 R C 1.754 178.139 176.300 0.143 0.000 1.131 12 R CA 1.483 57.667 56.100 0.139 0.000 0.960 12 R CB -0.591 29.821 30.300 0.187 0.000 0.856 12 R HN 0.539 nan 8.270 nan 0.000 0.436 13 I N 0.492 121.110 120.570 0.081 0.000 2.567 13 I HA -0.171 4.014 4.170 0.025 0.000 0.257 13 I C 0.882 177.208 176.117 0.349 0.000 1.184 13 I CA 1.600 62.996 61.300 0.160 0.000 1.451 13 I CB -0.256 37.765 38.000 0.035 0.000 1.089 13 I HN 0.278 nan 8.210 nan 0.000 0.441 14 S N -1.899 114.041 115.700 0.400 0.000 2.601 14 S HA 0.196 4.681 4.470 0.025 0.000 0.244 14 S C 0.387 175.340 174.600 0.587 0.000 1.001 14 S CA -0.568 57.942 58.200 0.516 0.000 0.984 14 S CB 0.352 63.873 63.200 0.536 0.000 0.842 14 S HN 0.159 nan 8.310 nan 0.000 0.474 15 S N 1.148 117.122 115.700 0.456 0.000 2.526 15 S HA 0.499 4.984 4.470 0.025 0.000 0.293 15 S C 0.932 175.503 174.600 -0.047 0.000 1.092 15 S CA -0.197 58.161 58.200 0.265 0.000 0.980 15 S CB 1.572 64.892 63.200 0.201 0.000 1.048 15 S HN 0.428 nan 8.310 nan 0.000 0.483 16 T N 0.363 114.854 114.554 -0.104 0.000 3.118 16 T HA 0.225 4.590 4.350 0.025 0.000 0.260 16 T C 0.661 175.289 174.700 -0.119 0.000 1.139 16 T CA 0.480 62.431 62.100 -0.248 0.000 1.085 16 T CB -0.508 68.272 68.868 -0.147 0.000 0.934 16 T HN 0.757 nan 8.240 nan 0.000 0.518 17 S N 0.290 115.969 115.700 -0.035 0.000 2.596 17 S HA 0.651 5.136 4.470 0.025 0.000 0.270 17 S C -3.490 171.125 174.600 0.025 0.000 1.155 17 S CA -1.595 56.598 58.200 -0.011 0.000 0.827 17 S CB 1.889 65.087 63.200 -0.004 0.000 1.130 17 S HN 0.053 nan 8.310 nan 0.000 0.467 18 P HA 0.566 nan 4.420 nan 0.000 0.292 18 P C 0.518 177.814 177.300 -0.008 0.000 1.287 18 P CA 0.160 63.264 63.100 0.006 0.000 0.800 18 P CB 0.779 32.461 31.700 -0.029 0.000 0.945 19 G N 1.325 110.118 108.800 -0.012 0.000 2.148 19 G HA2 -0.092 3.883 3.960 0.025 0.000 0.120 19 G HA3 -0.092 3.883 3.960 0.025 0.000 0.120 19 G C 0.019 174.937 174.900 0.030 0.000 1.034 19 G CA 0.091 45.181 45.100 -0.017 0.000 0.710 19 G HN 0.849 nan 8.290 nan 0.000 0.495 20 T N -2.210 112.382 114.554 0.063 0.000 2.940 20 T HA 0.770 5.136 4.350 0.025 0.000 0.288 20 T C 0.748 175.499 174.700 0.086 0.000 1.045 20 T CA 0.380 62.530 62.100 0.084 0.000 1.018 20 T CB 2.064 71.005 68.868 0.121 0.000 1.151 20 T HN 0.744 nan 8.240 nan 0.000 0.529 21 S N -0.680 115.060 115.700 0.068 0.000 3.009 21 S HA 0.290 4.775 4.470 0.025 0.000 0.254 21 S C -0.067 174.538 174.600 0.008 0.000 1.004 21 S CA -0.547 57.686 58.200 0.055 0.000 1.119 21 S CB 0.189 63.424 63.200 0.058 0.000 1.075 21 S HN 0.817 nan 8.310 nan 0.000 0.618 22 T N 2.693 117.211 114.554 -0.060 0.000 2.797 22 T HA 0.450 4.815 4.350 0.025 0.000 0.279 22 T C -1.414 173.053 174.700 -0.389 0.000 0.991 22 T CA -0.340 61.619 62.100 -0.234 0.000 0.979 22 T CB 1.081 69.750 68.868 -0.333 0.000 0.943 22 T HN 0.290 nan 8.240 nan 0.000 0.444 23 Y N 3.786 123.856 120.300 -0.382 0.000 2.327 23 Y HA 0.478 5.042 4.550 0.023 0.000 0.336 23 Y C -1.394 174.365 175.900 -0.236 0.000 1.035 23 Y CA -2.045 55.907 58.100 -0.245 0.000 1.165 23 Y CB 0.198 38.608 38.460 -0.083 0.000 1.181 23 Y HN 0.589 nan 8.280 nan 0.000 0.494 24 Y N 7.445 127.760 120.300 0.025 0.000 2.352 24 Y HA 0.508 5.074 4.550 0.028 0.000 0.339 24 Y C -0.969 174.706 175.900 -0.375 0.000 0.992 24 Y CA -0.905 57.141 58.100 -0.090 0.000 1.100 24 Y CB 1.107 39.701 38.460 0.224 0.000 1.192 24 Y HN 0.558 nan 8.280 nan 0.000 0.458 25 Y N -0.754 119.106 120.300 -0.734 0.000 2.592 25 Y HA 0.345 4.909 4.550 0.023 0.000 0.334 25 Y C -1.260 173.965 175.900 -1.125 0.000 1.136 25 Y CA -1.843 55.610 58.100 -1.079 0.000 1.042 25 Y CB 0.887 38.769 38.460 -0.963 0.000 1.325 25 Y HN 0.537 nan 8.280 nan 0.000 0.457 26 D N 2.607 122.552 120.400 -0.760 0.000 2.424 26 D HA -0.014 4.641 4.640 0.025 0.000 0.244 26 D C 0.652 176.935 176.300 -0.030 0.000 1.134 26 D CA 0.252 54.070 54.000 -0.303 0.000 0.881 26 D CB 1.159 41.937 40.800 -0.037 0.000 1.191 26 D HN 0.782 nan 8.370 nan 0.000 0.445 27 E N 2.107 122.252 120.200 -0.091 0.000 2.267 27 E HA -0.185 4.180 4.350 0.025 0.000 0.197 27 E C 1.876 178.517 176.600 0.068 0.000 0.998 27 E CA 0.676 57.066 56.400 -0.017 0.000 0.830 27 E CB -0.548 29.125 29.700 -0.044 0.000 0.751 27 E HN 0.557 nan 8.360 nan 0.000 0.491 28 S N 1.423 117.142 115.700 0.032 0.000 2.383 28 S HA -0.041 4.444 4.470 0.025 0.000 0.229 28 S C 1.631 176.260 174.600 0.048 0.000 1.030 28 S CA 1.215 59.419 58.200 0.007 0.000 1.002 28 S CB -0.477 62.685 63.200 -0.062 0.000 0.829 28 S HN 0.497 nan 8.310 nan 0.000 0.467 29 A N 0.449 123.358 122.820 0.148 0.000 2.799 29 A HA 0.107 4.443 4.320 0.025 0.000 0.287 29 A C 1.664 179.314 177.584 0.110 0.000 1.484 29 A CA 1.134 53.294 52.037 0.205 0.000 0.813 29 A CB -2.360 16.734 19.000 0.156 0.000 1.009 29 A HN 2.349 nan 8.150 nan 0.000 0.545 30 G N -2.246 106.594 108.800 0.067 0.000 2.148 30 G HA2 -0.188 3.787 3.960 0.025 0.000 0.254 30 G HA3 -0.188 3.787 3.960 0.025 0.000 0.254 30 G C 0.095 174.985 174.900 -0.017 0.000 0.981 30 G CA 1.370 46.482 45.100 0.021 0.000 0.670 30 G HN 2.162 nan 8.290 nan 0.000 0.528 31 Q N -0.183 119.608 119.800 -0.016 0.000 2.286 31 Q HA 0.418 4.773 4.340 0.025 0.000 0.290 31 Q C 1.613 177.595 176.000 -0.031 0.000 1.049 31 Q CA 2.045 57.834 55.803 -0.023 0.000 0.923 31 Q CB 0.127 28.857 28.738 -0.014 0.000 1.183 31 Q HN 1.785 nan 8.270 nan 0.000 0.383 32 G N 2.390 111.171 108.800 -0.031 0.000 2.176 32 G HA2 -0.291 3.685 3.960 0.025 0.000 0.253 32 G HA3 -0.291 3.685 3.960 0.025 0.000 0.253 32 G C 0.064 174.950 174.900 -0.023 0.000 0.979 32 G CA 0.376 45.462 45.100 -0.023 0.000 0.641 32 G HN 1.149 nan 8.290 nan 0.000 0.530 33 S N -1.219 114.459 115.700 -0.036 0.000 2.713 33 S HA 0.801 5.286 4.470 0.025 0.000 0.283 33 S C 0.024 174.581 174.600 -0.073 0.000 1.161 33 S CA -0.121 58.060 58.200 -0.032 0.000 0.999 33 S CB 2.592 65.776 63.200 -0.027 0.000 1.039 33 S HN 0.989 nan 8.310 nan 0.000 0.548 34 c N 0.983 119.547 118.600 -0.060 0.000 2.698 34 c HA 0.784 5.369 4.570 0.025 0.000 0.309 34 c C -0.735 173.286 174.090 -0.114 0.000 1.186 34 c CA -0.651 55.569 56.329 -0.181 0.000 1.474 34 c CB 1.158 43.641 42.510 -0.045 0.000 2.020 34 c HN 0.767 nan 8.230 nan 0.000 0.474 35 V N 2.395 122.162 119.914 -0.245 0.000 2.483 35 V HA 0.368 4.504 4.120 0.025 0.000 0.297 35 V C -1.174 174.852 176.094 -0.114 0.000 1.027 35 V CA -0.564 61.687 62.300 -0.082 0.000 0.855 35 V CB 1.138 32.917 31.823 -0.073 0.000 0.995 35 V HN 0.796 nan 8.190 nan 0.000 0.424 36 Y N 3.064 123.412 120.300 0.080 0.000 2.316 36 Y HA 0.470 5.035 4.550 0.025 0.000 0.331 36 Y C 0.343 176.286 175.900 0.072 0.000 1.083 36 Y CA -0.364 57.820 58.100 0.140 0.000 1.206 36 Y CB 1.551 40.122 38.460 0.185 0.000 1.195 36 Y HN 0.384 nan 8.280 nan 0.000 0.497 37 V N 6.333 126.354 119.914 0.179 0.000 2.311 37 V HA 0.286 4.421 4.120 0.025 0.000 0.275 37 V C -0.093 176.088 176.094 0.145 0.000 1.022 37 V CA -0.745 61.620 62.300 0.109 0.000 0.830 37 V CB 0.554 32.386 31.823 0.015 0.000 1.012 37 V HN 0.583 nan 8.190 nan 0.000 0.452 38 I N 5.203 125.863 120.570 0.151 0.000 2.307 38 I HA 0.498 4.683 4.170 0.025 0.000 0.287 38 I C 0.161 176.355 176.117 0.128 0.000 1.054 38 I CA 0.439 61.830 61.300 0.151 0.000 1.218 38 I CB 0.561 38.647 38.000 0.142 0.000 1.398 38 I HN 0.677 nan 8.210 nan 0.000 0.475 39 D N 2.460 122.934 120.400 0.122 0.000 4.052 39 D HA 0.024 4.679 4.640 0.025 0.000 0.347 39 D C 0.699 177.050 176.300 0.086 0.000 1.574 39 D CA 0.055 54.128 54.000 0.122 0.000 0.972 39 D CB 1.082 41.970 40.800 0.146 0.000 1.472 39 D HN 0.370 nan 8.370 nan 0.000 0.623 40 T N -0.727 113.865 114.554 0.064 0.000 3.148 40 T HA 0.499 4.864 4.350 0.025 0.000 0.253 40 T C 0.986 175.674 174.700 -0.019 0.000 1.134 40 T CA 1.082 63.177 62.100 -0.009 0.000 1.051 40 T CB 0.007 68.850 68.868 -0.043 0.000 0.959 40 T HN 0.849 nan 8.240 nan 0.000 0.525 41 G N 0.709 109.513 108.800 0.006 0.000 2.434 41 G HA2 0.144 4.119 3.960 0.025 0.000 0.671 41 G HA3 0.144 4.119 3.960 0.025 0.000 0.671 41 G C -1.368 173.507 174.900 -0.042 0.000 1.280 41 G CA -0.696 44.395 45.100 -0.014 0.000 0.975 41 G HN 0.547 nan 8.290 nan 0.000 0.510 42 I N -0.044 120.488 120.570 -0.063 0.000 2.569 42 I HA 0.342 4.527 4.170 0.025 0.000 0.290 42 I C 0.089 176.176 176.117 -0.051 0.000 1.088 42 I CA -0.632 60.607 61.300 -0.102 0.000 1.047 42 I CB 2.304 40.156 38.000 -0.247 0.000 1.237 42 I HN 0.695 nan 8.210 nan 0.000 0.421 43 E N 4.976 125.203 120.200 0.044 0.000 1.791 43 E HA 0.238 4.603 4.350 0.025 0.000 0.263 43 E C 0.942 177.667 176.600 0.207 0.000 1.213 43 E CA -0.046 56.425 56.400 0.117 0.000 0.991 43 E CB 0.826 30.622 29.700 0.160 0.000 1.068 43 E HN 0.798 nan 8.360 nan 0.000 0.417 44 A N 3.079 125.944 122.820 0.076 0.000 2.019 44 A HA -0.166 4.169 4.320 0.025 0.000 0.219 44 A C 2.066 179.772 177.584 0.203 0.000 1.164 44 A CA 1.484 53.562 52.037 0.067 0.000 0.644 44 A CB -0.265 18.727 19.000 -0.013 0.000 0.805 44 A HN 0.639 nan 8.150 nan 0.000 0.449 45 S N -1.159 114.642 115.700 0.168 0.000 2.561 45 S HA -0.051 4.434 4.470 0.025 0.000 0.225 45 S C 0.631 175.333 174.600 0.171 0.000 0.977 45 S CA 0.120 58.402 58.200 0.136 0.000 0.926 45 S CB -0.804 62.438 63.200 0.070 0.000 0.769 45 S HN 0.699 nan 8.310 nan 0.000 0.533 46 H N 3.292 122.467 119.070 0.175 0.000 3.070 46 H HA 0.135 4.705 4.556 0.024 0.000 0.313 46 H C -1.688 173.641 175.328 0.003 0.000 0.997 46 H CA -1.219 54.868 56.048 0.066 0.000 1.438 46 H CB 0.741 30.498 29.762 -0.009 0.000 1.455 46 H HN 0.040 nan 8.280 nan 0.000 0.575 47 P HA -0.212 nan 4.420 nan 0.000 0.217 47 P C 1.071 178.429 177.300 0.097 0.000 1.148 47 P CA 1.132 64.293 63.100 0.102 0.000 0.828 47 P CB 0.280 32.000 31.700 0.033 0.000 0.783 48 E N -1.707 118.573 120.200 0.132 0.000 2.265 48 E HA -0.129 4.236 4.350 0.025 0.000 0.196 48 E C 1.344 177.756 176.600 -0.313 0.000 0.996 48 E CA 0.984 57.252 56.400 -0.219 0.000 0.832 48 E CB -0.421 28.966 29.700 -0.521 0.000 0.756 48 E HN 0.380 nan 8.360 nan 0.000 0.491 49 F N 0.471 120.437 119.950 0.026 0.000 2.754 49 F HA 0.100 4.644 4.527 0.027 0.000 0.297 49 F C 0.838 176.629 175.800 -0.015 0.000 1.122 49 F CA 0.168 58.156 58.000 -0.020 0.000 1.400 49 F CB -0.003 38.984 39.000 -0.022 0.000 1.117 49 F HN -0.086 nan 8.300 nan 0.000 0.587 50 E N -0.403 119.883 120.200 0.143 0.000 2.586 50 E HA -0.271 4.094 4.350 0.025 0.000 0.259 50 E C 1.472 178.118 176.600 0.076 0.000 1.107 50 E CA 0.282 56.730 56.400 0.081 0.000 0.754 50 E CB -1.849 27.878 29.700 0.045 0.000 1.335 50 E HN 0.603 nan 8.360 nan 0.000 0.411 51 G N -0.148 108.713 108.800 0.101 0.000 2.184 51 G HA2 -0.415 3.560 3.960 0.025 0.000 0.264 51 G HA3 -0.415 3.560 3.960 0.025 0.000 0.264 51 G C 0.729 175.649 174.900 0.034 0.000 0.975 51 G CA 0.617 45.755 45.100 0.063 0.000 0.642 51 G HN 0.387 nan 8.290 nan 0.000 0.536 52 R N 0.269 120.789 120.500 0.033 0.000 2.310 52 R HA 0.508 4.863 4.340 0.025 0.000 0.202 52 R C 1.286 177.509 176.300 -0.129 0.000 0.933 52 R CA 0.744 56.821 56.100 -0.038 0.000 1.054 52 R CB 0.311 30.590 30.300 -0.034 0.000 0.985 52 R HN 0.567 nan 8.270 nan 0.000 0.489 53 A N 1.178 123.922 122.820 -0.126 0.000 2.325 53 A HA 0.471 4.806 4.320 0.025 0.000 0.333 53 A C -0.792 176.713 177.584 -0.132 0.000 1.155 53 A CA -0.433 51.440 52.037 -0.274 0.000 0.814 53 A CB 1.366 19.983 19.000 -0.637 0.000 1.206 53 A HN 0.132 nan 8.150 nan 0.000 0.482 54 Q N 1.621 121.368 119.800 -0.089 0.000 2.426 54 Q HA 0.430 4.785 4.340 0.025 0.000 0.278 54 Q C -1.717 174.300 176.000 0.029 0.000 1.007 54 Q CA -0.848 54.958 55.803 0.005 0.000 0.850 54 Q CB 1.352 30.138 28.738 0.080 0.000 1.427 54 Q HN 0.659 nan 8.270 nan 0.000 0.391 55 M N 3.357 122.963 119.600 0.009 0.000 2.185 55 M HA 0.141 4.636 4.480 0.025 0.000 0.357 55 M C 0.727 177.040 176.300 0.021 0.000 1.260 55 M CA 0.115 55.421 55.300 0.010 0.000 1.124 55 M CB 0.965 33.555 32.600 -0.017 0.000 1.600 55 M HN 0.677 nan 8.290 nan 0.000 0.467 56 V N 0.372 120.309 119.914 0.039 0.000 3.612 56 V HA 0.428 4.563 4.120 0.025 0.000 0.268 56 V C 0.152 176.205 176.094 -0.068 0.000 1.365 56 V CA 0.224 62.549 62.300 0.042 0.000 1.044 56 V CB 0.235 32.131 31.823 0.122 0.000 0.820 56 V HN 0.813 nan 8.190 nan 0.000 0.444 57 K N -0.082 120.198 120.400 -0.199 0.000 2.572 57 K HA 0.648 4.983 4.320 0.025 0.000 0.263 57 K C -1.070 175.299 176.600 -0.385 0.000 0.932 57 K CA 0.443 56.431 56.287 -0.499 0.000 0.838 57 K CB 2.078 33.885 32.500 -1.155 0.000 1.366 57 K HN 0.237 nan 8.250 nan 0.000 0.425 58 T N 2.293 116.563 114.554 -0.474 0.000 2.883 58 T HA 0.514 4.879 4.350 0.025 0.000 0.301 58 T C -0.958 173.355 174.700 -0.645 0.000 1.158 58 T CA -0.289 61.607 62.100 -0.339 0.000 1.007 58 T CB 0.568 69.356 68.868 -0.132 0.000 1.186 58 T HN 0.489 nan 8.240 nan 0.000 0.499 59 Y N 1.168 121.273 120.300 -0.324 0.000 2.584 59 Y HA 0.443 5.008 4.550 0.025 0.000 0.254 59 Y C -0.351 174.974 175.900 -0.958 0.000 1.177 59 Y CA -0.549 57.186 58.100 -0.607 0.000 1.216 59 Y CB 0.405 38.464 38.460 -0.668 0.000 1.172 59 Y HN 0.505 nan 8.280 nan 0.000 0.529 60 Y N -3.246 116.848 120.300 -0.345 0.000 2.753 60 Y HA 0.249 4.814 4.550 0.026 0.000 0.324 60 Y C 0.476 175.935 175.900 -0.736 0.000 1.147 60 Y CA -1.856 55.780 58.100 -0.773 0.000 1.173 60 Y CB 0.183 38.379 38.460 -0.440 0.000 1.361 60 Y HN -0.108 nan 8.280 nan 0.000 0.545 61 Y N -0.932 119.469 120.300 0.168 0.000 2.571 61 Y HA 0.100 4.665 4.550 0.025 0.000 0.294 61 Y C 1.103 177.031 175.900 0.047 0.000 1.141 61 Y CA 0.686 58.828 58.100 0.071 0.000 1.308 61 Y CB 0.046 38.543 38.460 0.063 0.000 1.002 61 Y HN 0.286 nan 8.280 nan 0.000 0.551 62 S N -0.916 114.841 115.700 0.095 0.000 2.588 62 S HA 0.370 4.856 4.470 0.025 0.000 0.275 62 S C 0.619 175.230 174.600 0.018 0.000 1.130 62 S CA -0.278 57.953 58.200 0.053 0.000 0.855 62 S CB 1.162 64.402 63.200 0.067 0.000 1.116 62 S HN 0.127 nan 8.310 nan 0.000 0.472 63 S N 0.765 116.462 115.700 -0.005 0.000 2.575 63 S HA 0.130 4.616 4.470 0.025 0.000 0.215 63 S C 0.620 175.213 174.600 -0.012 0.000 0.966 63 S CA -0.334 57.856 58.200 -0.017 0.000 0.911 63 S CB -0.388 62.789 63.200 -0.038 0.000 0.780 63 S HN 0.843 nan 8.310 nan 0.000 0.514 64 R N 1.196 121.692 120.500 -0.006 0.000 2.537 64 R HA 0.354 4.709 4.340 0.025 0.000 0.280 64 R C -0.555 175.725 176.300 -0.033 0.000 1.058 64 R CA -0.387 55.705 56.100 -0.014 0.000 1.057 64 R CB -0.879 29.418 30.300 -0.005 0.000 0.973 64 R HN 0.371 nan 8.270 nan 0.000 0.438 65 D N 1.266 121.638 120.400 -0.047 0.000 2.359 65 D HA 0.189 4.844 4.640 0.025 0.000 0.250 65 D C 1.098 177.338 176.300 -0.099 0.000 1.264 65 D CA 0.104 54.054 54.000 -0.083 0.000 0.911 65 D CB 0.429 41.167 40.800 -0.103 0.000 1.056 65 D HN 0.772 nan 8.370 nan 0.000 0.499 66 G N 3.561 112.307 108.800 -0.089 0.000 3.141 66 G HA2 -0.135 3.841 3.960 0.025 0.000 0.218 66 G HA3 -0.135 3.841 3.960 0.025 0.000 0.218 66 G C 1.085 175.931 174.900 -0.090 0.000 1.170 66 G CA -0.275 44.780 45.100 -0.074 0.000 0.769 66 G HN 0.483 nan 8.290 nan 0.000 0.546 67 N N -0.022 118.590 118.700 -0.146 0.000 2.684 67 N HA 0.152 4.907 4.740 0.025 0.000 0.220 67 N C 1.731 177.014 175.510 -0.378 0.000 1.037 67 N CA 1.591 54.554 53.050 -0.145 0.000 0.975 67 N CB 0.566 38.989 38.487 -0.107 0.000 1.426 67 N HN 0.294 nan 8.380 nan 0.000 0.450 68 G N -0.062 108.356 108.800 -0.637 0.000 2.352 68 G HA2 -0.266 3.709 3.960 0.025 0.000 0.204 68 G HA3 -0.266 3.709 3.960 0.025 0.000 0.204 68 G C 0.919 175.197 174.900 -1.037 0.000 1.004 68 G CA 0.637 44.840 45.100 -1.495 0.000 0.648 68 G HN 0.582 nan 8.290 nan 0.000 0.491 69 H N 0.845 119.592 119.070 -0.538 0.000 2.319 69 H HA 0.048 4.619 4.556 0.026 0.000 0.299 69 H C 2.701 177.998 175.328 -0.052 0.000 1.092 69 H CA 3.341 59.313 56.048 -0.126 0.000 1.302 69 H CB -0.515 29.227 29.762 -0.032 0.000 1.373 69 H HN 0.471 nan 8.280 nan 0.000 0.497 70 G N -1.374 107.433 108.800 0.011 0.000 2.422 70 G HA2 -0.256 3.720 3.960 0.025 0.000 0.218 70 G HA3 -0.256 3.720 3.960 0.025 0.000 0.218 70 G C 1.747 176.621 174.900 -0.043 0.000 1.146 70 G CA 1.195 46.293 45.100 -0.004 0.000 0.769 70 G HN 0.465 nan 8.290 nan 0.000 0.547 71 T N -0.368 114.141 114.554 -0.075 0.000 2.788 71 T HA -0.101 4.264 4.350 0.025 0.000 0.268 71 T C 2.010 176.759 174.700 0.081 0.000 1.044 71 T CA 1.167 63.278 62.100 0.018 0.000 1.139 71 T CB -0.344 68.507 68.868 -0.029 0.000 0.867 71 T HN 0.392 nan 8.240 nan 0.000 0.454 72 H N 0.252 119.291 119.070 -0.051 0.000 2.321 72 H HA -0.080 4.490 4.556 0.023 0.000 0.300 72 H C 2.388 177.683 175.328 -0.054 0.000 1.087 72 H CA 1.585 57.645 56.048 0.019 0.000 1.319 72 H CB -0.448 29.412 29.762 0.163 0.000 1.379 72 H HN 0.345 nan 8.280 nan 0.000 0.501 73 C N 0.942 120.257 119.300 0.025 0.000 2.413 73 C HA -0.099 4.376 4.460 0.025 0.000 0.276 73 C C 3.234 178.195 174.990 -0.048 0.000 1.236 73 C CA 1.042 60.036 59.018 -0.040 0.000 1.735 73 C CB -1.267 26.423 27.740 -0.083 0.000 2.031 73 C HN 0.697 nan 8.230 nan 0.000 0.474 74 A N 0.778 123.588 122.820 -0.017 0.000 1.940 74 A HA 0.031 4.366 4.320 0.025 0.000 0.219 74 A C 2.398 180.058 177.584 0.127 0.000 1.176 74 A CA 2.115 54.144 52.037 -0.014 0.000 0.631 74 A CB -1.211 17.704 19.000 -0.141 0.000 0.814 74 A HN 0.575 nan 8.150 nan 0.000 0.446 75 G N -1.230 107.662 108.800 0.154 0.000 2.422 75 G HA2 -0.151 3.824 3.960 0.025 0.000 0.218 75 G HA3 -0.151 3.824 3.960 0.025 0.000 0.218 75 G C 1.539 176.378 174.900 -0.103 0.000 1.146 75 G CA 1.615 46.731 45.100 0.027 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 T N 0.665 115.098 114.554 -0.202 0.000 2.904 76 T HA -0.044 4.322 4.350 0.025 0.000 0.267 76 T C 2.562 177.090 174.700 -0.287 0.000 1.059 76 T CA 0.981 62.885 62.100 -0.327 0.000 1.137 76 T CB -0.077 68.534 68.868 -0.430 0.000 0.879 76 T HN 0.078 nan 8.240 nan 0.000 0.467 77 V N 0.692 120.506 119.914 -0.168 0.000 2.270 77 V HA 0.045 4.180 4.120 0.025 0.000 0.245 77 V C 2.291 178.321 176.094 -0.106 0.000 1.043 77 V CA 1.998 64.223 62.300 -0.125 0.000 1.014 77 V CB -0.580 31.193 31.823 -0.083 0.000 0.645 77 V HN 0.608 nan 8.190 nan 0.000 0.447 78 G N -0.746 108.022 108.800 -0.053 0.000 4.399 78 G HA2 0.169 4.145 3.960 0.025 0.000 0.268 78 G HA3 0.169 4.145 3.960 0.025 0.000 0.268 78 G C 0.269 175.191 174.900 0.036 0.000 1.038 78 G CA 0.591 45.675 45.100 -0.027 0.000 0.811 78 G HN 0.532 nan 8.290 nan 0.000 0.408 79 S N 0.377 116.092 115.700 0.025 0.000 2.593 79 S HA 0.233 4.718 4.470 0.025 0.000 0.269 79 S C 1.820 176.335 174.600 -0.141 0.000 1.334 79 S CA 0.161 58.310 58.200 -0.085 0.000 1.015 79 S CB 1.428 64.477 63.200 -0.251 0.000 0.912 79 S HN 0.575 nan 8.310 nan 0.000 0.541 80 R N 0.967 121.371 120.500 -0.161 0.000 2.091 80 R HA -0.099 4.256 4.340 0.025 0.000 0.238 80 R C 1.400 177.556 176.300 -0.240 0.000 1.136 80 R CA 1.866 57.873 56.100 -0.156 0.000 0.959 80 R CB -1.559 28.672 30.300 -0.115 0.000 0.856 80 R HN 0.661 nan 8.270 nan 0.000 0.437 81 T N -0.284 114.021 114.554 -0.415 0.000 3.010 81 T HA 0.063 4.428 4.350 0.025 0.000 0.252 81 T C 0.704 174.973 174.700 -0.717 0.000 1.047 81 T CA 0.744 62.447 62.100 -0.662 0.000 1.140 81 T CB -0.012 68.203 68.868 -1.088 0.000 0.885 81 T HN 0.300 nan 8.240 nan 0.000 0.464 82 Y N 1.202 121.380 120.300 -0.204 0.000 2.458 82 Y HA 0.526 5.087 4.550 0.019 0.000 0.256 82 Y C 1.385 177.104 175.900 -0.301 0.000 1.159 82 Y CA -1.222 56.728 58.100 -0.250 0.000 1.261 82 Y CB 0.093 38.384 38.460 -0.281 0.000 1.119 82 Y HN 0.122 nan 8.280 nan 0.000 0.524 83 G N -0.483 108.200 108.800 -0.194 0.000 2.410 83 G HA2 0.410 4.385 3.960 0.025 0.000 0.330 83 G HA3 0.410 4.385 3.960 0.025 0.000 0.330 83 G C 0.553 175.291 174.900 -0.270 0.000 1.142 83 G CA -0.394 44.576 45.100 -0.216 0.000 0.902 83 G HN 0.008 nan 8.290 nan 0.000 0.491 84 V N 1.353 121.098 119.914 -0.282 0.000 2.323 84 V HA 0.079 4.214 4.120 0.025 0.000 0.244 84 V C 1.901 177.910 176.094 -0.143 0.000 1.041 84 V CA 2.019 64.169 62.300 -0.250 0.000 1.025 84 V CB -0.364 31.333 31.823 -0.210 0.000 0.656 84 V HN 0.820 nan 8.190 nan 0.000 0.451 85 A N -0.278 122.479 122.820 -0.104 0.000 2.654 85 A HA 0.417 4.752 4.320 0.025 0.000 0.345 85 A C 0.814 178.358 177.584 -0.067 0.000 1.368 85 A CA -0.450 51.566 52.037 -0.034 0.000 0.895 85 A CB 0.152 19.165 19.000 0.021 0.000 1.143 85 A HN 0.394 nan 8.150 nan 0.000 0.490 86 K N 0.269 120.603 120.400 -0.110 0.000 2.525 86 K HA 0.013 4.348 4.320 0.025 0.000 0.192 86 K C 0.457 177.033 176.600 -0.041 0.000 1.029 86 K CA 0.696 56.924 56.287 -0.098 0.000 1.029 86 K CB 0.225 32.635 32.500 -0.150 0.000 0.814 86 K HN 0.273 nan 8.250 nan 0.000 0.503 87 K N -0.127 120.259 120.400 -0.023 0.000 2.447 87 K HA 0.105 4.440 4.320 0.025 0.000 0.205 87 K C 0.028 176.603 176.600 -0.041 0.000 1.059 87 K CA 0.011 56.288 56.287 -0.017 0.000 1.065 87 K CB 0.923 33.425 32.500 0.004 0.000 0.885 87 K HN -0.086 nan 8.250 nan 0.000 0.545 88 T N 1.055 115.574 114.554 -0.058 0.000 2.813 88 T HA 0.121 4.487 4.350 0.025 0.000 0.297 88 T C -0.200 174.398 174.700 -0.171 0.000 1.036 88 T CA -0.170 61.868 62.100 -0.103 0.000 1.044 88 T CB 0.472 69.278 68.868 -0.102 0.000 0.993 88 T HN -0.013 nan 8.240 nan 0.000 0.535 89 Q N 2.445 122.081 119.800 -0.272 0.000 2.256 89 Q HA 0.427 4.782 4.340 0.025 0.000 0.254 89 Q C -0.699 174.869 176.000 -0.720 0.000 0.916 89 Q CA -0.248 55.278 55.803 -0.462 0.000 0.932 89 Q CB 1.543 29.972 28.738 -0.515 0.000 1.207 89 Q HN 0.550 nan 8.270 nan 0.000 0.426 90 L N 3.221 124.031 121.223 -0.688 0.000 2.313 90 L HA 0.497 4.852 4.340 0.025 0.000 0.283 90 L C -0.875 175.607 176.870 -0.647 0.000 1.013 90 L CA -0.577 53.888 54.840 -0.626 0.000 0.816 90 L CB 0.758 42.546 42.059 -0.451 0.000 1.236 90 L HN 0.391 nan 8.230 nan 0.000 0.419 91 F N 0.980 120.740 119.950 -0.317 0.000 2.477 91 F HA 0.561 5.103 4.527 0.026 0.000 0.335 91 F C 0.773 176.496 175.800 -0.127 0.000 1.130 91 F CA -1.213 56.607 58.000 -0.300 0.000 0.948 91 F CB 1.818 40.430 39.000 -0.645 0.000 1.154 91 F HN 0.368 nan 8.300 nan 0.000 0.439 92 G N 2.113 110.978 108.800 0.109 0.000 2.338 92 G HA2 0.539 4.514 3.960 0.025 0.000 0.298 92 G HA3 0.539 4.514 3.960 0.025 0.000 0.298 92 G C -1.337 173.641 174.900 0.131 0.000 1.140 92 G CA -0.526 44.621 45.100 0.079 0.000 0.860 92 G HN 0.444 nan 8.290 nan 0.000 0.470 93 V N 2.895 122.905 119.914 0.159 0.000 2.376 93 V HA 0.308 4.443 4.120 0.025 0.000 0.287 93 V C 0.221 176.390 176.094 0.125 0.000 1.015 93 V CA -0.974 61.404 62.300 0.131 0.000 0.834 93 V CB 1.482 33.446 31.823 0.235 0.000 1.001 93 V HN 0.788 nan 8.190 nan 0.000 0.428 94 K N 3.942 124.402 120.400 0.099 0.000 2.183 94 K HA 0.299 4.634 4.320 0.025 0.000 0.272 94 K C 0.768 177.577 176.600 0.348 0.000 1.113 94 K CA -0.207 56.178 56.287 0.164 0.000 0.949 94 K CB 0.907 33.480 32.500 0.122 0.000 1.365 94 K HN 0.673 nan 8.250 nan 0.000 0.420 95 V N 2.231 122.319 119.914 0.291 0.000 3.590 95 V HA 0.247 4.382 4.120 0.025 0.000 0.265 95 V C 0.285 176.578 176.094 0.331 0.000 1.239 95 V CA -0.085 62.386 62.300 0.284 0.000 1.117 95 V CB -0.347 31.531 31.823 0.092 0.000 0.818 95 V HN 0.424 nan 8.190 nan 0.000 0.451 96 L N 2.516 123.849 121.223 0.183 0.000 2.317 96 L HA 0.562 4.917 4.340 0.025 0.000 0.281 96 L C -0.035 176.635 176.870 -0.334 0.000 1.024 96 L CA -0.834 54.000 54.840 -0.010 0.000 0.810 96 L CB 1.602 43.638 42.059 -0.039 0.000 1.240 96 L HN 0.296 nan 8.230 nan 0.000 0.427 97 D N 0.067 120.132 120.400 -0.558 0.000 2.380 97 D HA -0.027 4.628 4.640 0.025 0.000 0.254 97 D C 0.307 176.401 176.300 -0.344 0.000 1.288 97 D CA -0.359 53.189 54.000 -0.754 0.000 1.008 97 D CB 0.615 41.062 40.800 -0.588 0.000 1.099 97 D HN 0.374 nan 8.370 nan 0.000 0.537 98 D N -1.423 118.826 120.400 -0.251 0.000 2.371 98 D HA -0.055 4.600 4.640 0.025 0.000 0.221 98 D C 0.582 176.823 176.300 -0.098 0.000 0.986 98 D CA 0.547 54.462 54.000 -0.141 0.000 0.899 98 D CB -0.439 40.306 40.800 -0.092 0.000 0.902 98 D HN 0.426 nan 8.370 nan 0.000 0.530 99 N N -0.639 117.998 118.700 -0.104 0.000 2.336 99 N HA 0.163 4.918 4.740 0.025 0.000 0.189 99 N C 1.086 176.541 175.510 -0.091 0.000 1.113 99 N CA 0.411 53.417 53.050 -0.073 0.000 0.858 99 N CB 0.887 39.340 38.487 -0.056 0.000 0.970 99 N HN 0.085 nan 8.380 nan 0.000 0.471 100 G N -0.224 108.501 108.800 -0.125 0.000 2.143 100 G HA2 -0.260 3.715 3.960 0.025 0.000 0.249 100 G HA3 -0.260 3.715 3.960 0.025 0.000 0.249 100 G C -0.099 174.721 174.900 -0.132 0.000 0.981 100 G CA 0.061 45.069 45.100 -0.153 0.000 0.665 100 G HN 0.298 nan 8.290 nan 0.000 0.528 101 S N -0.600 115.035 115.700 -0.108 0.000 2.608 101 S HA 0.860 5.345 4.470 0.025 0.000 0.291 101 S C 0.376 174.955 174.600 -0.036 0.000 1.146 101 S CA 0.072 58.228 58.200 -0.074 0.000 1.043 101 S CB 2.067 65.232 63.200 -0.058 0.000 1.037 101 S HN 1.643 nan 8.310 nan 0.000 0.520 102 G N 1.083 109.876 108.800 -0.012 0.000 2.768 102 G HA2 0.482 4.458 3.960 0.025 0.000 0.297 102 G HA3 0.482 4.458 3.960 0.025 0.000 0.297 102 G C -1.785 173.110 174.900 -0.008 0.000 1.430 102 G CA -0.849 44.285 45.100 0.055 0.000 1.030 102 G HN 0.540 nan 8.290 nan 0.000 0.553 103 Q N 0.705 120.510 119.800 0.008 0.000 2.364 103 Q HA 0.201 4.556 4.340 0.025 0.000 0.267 103 Q C 0.503 176.518 176.000 0.026 0.000 0.999 103 Q CA -0.455 55.329 55.803 -0.032 0.000 0.886 103 Q CB 1.084 29.813 28.738 -0.016 0.000 1.243 103 Q HN 0.592 nan 8.270 nan 0.000 0.415 104 Y N 0.619 120.892 120.300 -0.046 0.000 2.207 104 Y HA -0.258 4.307 4.550 0.025 0.000 0.287 104 Y C 2.436 178.282 175.900 -0.090 0.000 1.156 104 Y CA 1.447 59.510 58.100 -0.062 0.000 1.182 104 Y CB -0.492 37.935 38.460 -0.054 0.000 0.979 104 Y HN 0.695 nan 8.280 nan 0.000 0.521 105 S N -1.089 114.651 115.700 0.068 0.000 2.382 105 S HA -0.170 4.316 4.470 0.025 0.000 0.228 105 S C 2.119 176.641 174.600 -0.130 0.000 1.027 105 S CA 1.849 60.031 58.200 -0.030 0.000 0.991 105 S CB -0.308 62.873 63.200 -0.032 0.000 0.823 105 S HN 0.529 nan 8.310 nan 0.000 0.469 106 T N 2.044 116.493 114.554 -0.176 0.000 2.812 106 T HA 0.101 4.466 4.350 0.025 0.000 0.264 106 T C 1.689 176.148 174.700 -0.400 0.000 1.042 106 T CA 1.233 63.087 62.100 -0.409 0.000 1.140 106 T CB -0.271 68.374 68.868 -0.372 0.000 0.870 106 T HN 0.374 nan 8.240 nan 0.000 0.445 107 I N 0.668 121.149 120.570 -0.148 0.000 2.226 107 I HA -0.144 4.041 4.170 0.025 0.000 0.245 107 I C 2.193 178.257 176.117 -0.089 0.000 1.100 107 I CA 1.305 62.564 61.300 -0.067 0.000 1.374 107 I CB -0.379 37.663 38.000 0.071 0.000 1.057 107 I HN 0.216 nan 8.210 nan 0.000 0.413 108 I N 0.706 121.219 120.570 -0.094 0.000 2.179 108 I HA -0.302 3.883 4.170 0.025 0.000 0.242 108 I C 2.805 178.871 176.117 -0.085 0.000 1.088 108 I CA 1.386 62.631 61.300 -0.092 0.000 1.357 108 I CB -0.481 37.464 38.000 -0.092 0.000 1.051 108 I HN 0.191 nan 8.210 nan 0.000 0.409 109 A N 0.888 123.621 122.820 -0.146 0.000 1.908 109 A HA -0.166 4.169 4.320 0.025 0.000 0.218 109 A C 2.434 180.028 177.584 0.016 0.000 1.181 109 A CA 2.005 53.980 52.037 -0.104 0.000 0.627 109 A CB -1.474 17.386 19.000 -0.233 0.000 0.818 109 A HN 0.479 nan 8.150 nan 0.000 0.445 110 G N -0.829 107.918 108.800 -0.089 0.000 2.418 110 G HA2 -0.222 3.753 3.960 0.025 0.000 0.217 110 G HA3 -0.222 3.753 3.960 0.025 0.000 0.217 110 G C 1.648 176.646 174.900 0.163 0.000 1.158 110 G CA 1.178 46.362 45.100 0.140 0.000 0.771 110 G HN 0.469 nan 8.290 nan 0.000 0.545 111 M N 0.455 120.087 119.600 0.053 0.000 2.099 111 M HA -0.035 4.461 4.480 0.025 0.000 0.262 111 M C 2.059 178.361 176.300 0.003 0.000 1.067 111 M CA 1.324 56.633 55.300 0.016 0.000 1.124 111 M CB -0.297 32.291 32.600 -0.020 0.000 1.353 111 M HN 0.074 nan 8.290 nan 0.000 0.410 112 D N -0.002 120.410 120.400 0.020 0.000 2.178 112 D HA -0.138 4.518 4.640 0.025 0.000 0.202 112 D C 1.664 177.977 176.300 0.021 0.000 0.974 112 D CA 1.044 55.047 54.000 0.005 0.000 0.841 112 D CB -0.300 40.505 40.800 0.008 0.000 0.953 112 D HN 0.291 nan 8.370 nan 0.000 0.478 113 F N 1.587 121.521 119.950 -0.028 0.000 2.095 113 F HA -0.249 4.293 4.527 0.025 0.000 0.298 113 F C 2.166 177.895 175.800 -0.119 0.000 1.104 113 F CA 1.205 59.188 58.000 -0.028 0.000 1.232 113 F CB -0.252 38.780 39.000 0.053 0.000 0.987 113 F HN -0.224 nan 8.300 nan 0.000 0.475 114 V N 0.798 120.598 119.914 -0.190 0.000 2.343 114 V HA -0.308 3.827 4.120 0.025 0.000 0.247 114 V C 2.784 178.574 176.094 -0.506 0.000 1.051 114 V CA 1.725 63.679 62.300 -0.576 0.000 1.036 114 V CB -1.622 29.857 31.823 -0.575 0.000 0.654 114 V HN 0.530 nan 8.190 nan 0.000 0.451 115 A N -0.782 121.864 122.820 -0.290 0.000 1.940 115 A HA -0.247 4.088 4.320 0.025 0.000 0.219 115 A C 2.545 180.001 177.584 -0.213 0.000 1.176 115 A CA 2.399 54.313 52.037 -0.206 0.000 0.631 115 A CB -0.591 18.334 19.000 -0.126 0.000 0.814 115 A HN 0.500 nan 8.150 nan 0.000 0.446 116 S N -0.906 114.634 115.700 -0.267 0.000 2.388 116 S HA -0.119 4.367 4.470 0.025 0.000 0.223 116 S C 1.775 176.179 174.600 -0.326 0.000 1.034 116 S CA 1.282 59.331 58.200 -0.251 0.000 0.963 116 S CB -0.366 62.702 63.200 -0.221 0.000 0.827 116 S HN 0.605 nan 8.310 nan 0.000 0.481 117 D N 1.448 121.509 120.400 -0.564 0.000 2.218 117 D HA -0.151 4.504 4.640 0.025 0.000 0.204 117 D C 2.011 178.162 176.300 -0.249 0.000 0.976 117 D CA 1.364 55.024 54.000 -0.567 0.000 0.853 117 D CB -0.152 40.027 40.800 -1.035 0.000 0.939 117 D HN 0.678 nan 8.370 nan 0.000 0.481 118 K N -0.168 120.127 120.400 -0.174 0.000 2.281 118 K HA -0.148 4.187 4.320 0.025 0.000 0.203 118 K C 1.286 177.868 176.600 -0.029 0.000 1.046 118 K CA 1.475 57.770 56.287 0.013 0.000 0.938 118 K CB -0.435 32.088 32.500 0.037 0.000 0.737 118 K HN 0.165 nan 8.250 nan 0.000 0.458 119 N N 0.599 119.249 118.700 -0.083 0.000 2.550 119 N HA -0.021 4.734 4.740 0.025 0.000 0.186 119 N C 0.546 176.016 175.510 -0.068 0.000 1.110 119 N CA 0.354 53.365 53.050 -0.066 0.000 0.912 119 N CB 0.098 38.540 38.487 -0.074 0.000 0.968 119 N HN 0.262 nan 8.380 nan 0.000 0.448 120 N N 0.222 118.865 118.700 -0.094 0.000 2.203 120 N HA 0.109 4.864 4.740 0.025 0.000 0.207 120 N C -0.491 174.960 175.510 -0.099 0.000 1.130 120 N CA 0.235 53.228 53.050 -0.095 0.000 0.861 120 N CB 0.550 38.966 38.487 -0.118 0.000 1.005 120 N HN 0.105 nan 8.380 nan 0.000 0.507 121 R N 0.407 120.862 120.500 -0.075 0.000 2.854 121 R HA 0.386 4.741 4.340 0.025 0.000 0.271 121 R C -0.664 175.658 176.300 0.037 0.000 0.996 121 R CA -0.700 55.371 56.100 -0.048 0.000 0.961 121 R CB 0.484 30.724 30.300 -0.101 0.000 1.182 121 R HN -0.099 nan 8.270 nan 0.000 0.479 122 N N 0.160 118.908 118.700 0.080 0.000 2.527 122 N HA 0.247 5.002 4.740 0.025 0.000 0.236 122 N C -0.985 174.578 175.510 0.088 0.000 0.999 122 N CA -0.130 52.960 53.050 0.068 0.000 0.935 122 N CB 0.645 39.162 38.487 0.049 0.000 1.132 122 N HN 0.426 nan 8.380 nan 0.000 0.511 123 c N 3.516 122.160 118.600 0.074 0.000 3.465 123 c HA 0.256 4.841 4.570 0.025 0.000 0.193 123 c C -1.064 173.047 174.090 0.036 0.000 1.515 123 c CA -0.973 55.396 56.329 0.066 0.000 1.340 123 c CB 0.526 43.103 42.510 0.112 0.000 1.928 123 c HN 0.608 nan 8.230 nan 0.000 0.510 124 P HA -0.141 nan 4.420 nan 0.000 0.219 124 P C 1.267 178.566 177.300 -0.002 0.000 1.146 124 P CA 1.499 64.603 63.100 0.006 0.000 0.808 124 P CB 0.273 31.973 31.700 0.000 0.000 0.779 125 K N -0.682 119.714 120.400 -0.006 0.000 2.379 125 K HA 0.298 4.633 4.320 0.025 0.000 0.194 125 K C 1.305 177.898 176.600 -0.012 0.000 1.031 125 K CA 0.607 56.882 56.287 -0.019 0.000 1.037 125 K CB 0.263 32.743 32.500 -0.033 0.000 0.824 125 K HN 0.278 nan 8.250 nan 0.000 0.516 126 G N -0.047 108.758 108.800 0.009 0.000 2.340 126 G HA2 -0.008 3.967 3.960 0.025 0.000 0.527 126 G HA3 -0.008 3.967 3.960 0.025 0.000 0.527 126 G C -1.624 173.307 174.900 0.051 0.000 1.381 126 G CA -0.960 44.154 45.100 0.023 0.000 1.001 126 G HN -0.125 nan 8.290 nan 0.000 0.626 127 V N -0.218 119.740 119.914 0.074 0.000 2.588 127 V HA 0.786 4.922 4.120 0.025 0.000 0.304 127 V C 0.133 176.300 176.094 0.121 0.000 1.042 127 V CA -0.762 61.618 62.300 0.134 0.000 0.877 127 V CB 1.633 33.565 31.823 0.182 0.000 0.996 127 V HN 1.001 nan 8.190 nan 0.000 0.425 128 V N 2.506 122.510 119.914 0.149 0.000 2.914 128 V HA 0.947 5.082 4.120 0.025 0.000 0.314 128 V C 0.018 176.227 176.094 0.192 0.000 1.084 128 V CA -0.619 61.756 62.300 0.126 0.000 0.963 128 V CB 2.069 33.941 31.823 0.082 0.000 1.025 128 V HN 1.057 nan 8.190 nan 0.000 0.432 129 A N 1.787 124.691 122.820 0.141 0.000 2.356 129 A HA 0.811 5.146 4.320 0.025 0.000 0.310 129 A C -0.521 177.127 177.584 0.107 0.000 1.075 129 A CA -0.505 51.626 52.037 0.157 0.000 0.746 129 A CB 1.882 20.943 19.000 0.100 0.000 1.221 129 A HN 0.724 nan 8.150 nan 0.000 0.443 130 S N 1.850 117.617 115.700 0.111 0.000 2.474 130 S HA 0.632 5.117 4.470 0.025 0.000 0.321 130 S C -0.967 173.686 174.600 0.088 0.000 1.080 130 S CA -0.390 57.859 58.200 0.081 0.000 1.106 130 S CB -0.017 63.219 63.200 0.059 0.000 0.984 130 S HN 0.568 nan 8.310 nan 0.000 0.464 131 L N 4.617 125.887 121.223 0.079 0.000 2.387 131 L HA 0.380 4.735 4.340 0.025 0.000 0.259 131 L C 0.097 177.023 176.870 0.093 0.000 1.050 131 L CA -0.289 54.602 54.840 0.084 0.000 0.922 131 L CB 1.406 43.504 42.059 0.066 0.000 1.280 131 L HN 0.532 nan 8.230 nan 0.000 0.449 132 S N 4.424 120.198 115.700 0.123 0.000 3.812 132 S HA 0.484 4.969 4.470 0.025 0.000 0.195 132 S C -0.285 174.426 174.600 0.184 0.000 1.460 132 S CA -0.403 57.895 58.200 0.163 0.000 1.052 132 S CB -0.584 62.733 63.200 0.194 0.000 1.385 132 S HN 0.409 nan 8.310 nan 0.000 0.490 133 L N -2.172 119.118 121.223 0.112 0.000 2.720 133 L HA 1.083 5.438 4.340 0.025 0.000 0.261 133 L C -0.395 176.527 176.870 0.087 0.000 1.046 133 L CA -0.786 54.101 54.840 0.079 0.000 0.886 133 L CB 0.824 42.930 42.059 0.077 0.000 1.493 133 L HN 0.192 nan 8.230 nan 0.000 0.407 134 G N -2.125 106.736 108.800 0.101 0.000 2.338 134 G HA2 0.694 4.669 3.960 0.025 0.000 0.295 134 G HA3 0.694 4.669 3.960 0.025 0.000 0.295 134 G C -1.152 173.867 174.900 0.199 0.000 1.461 134 G CA 0.154 45.353 45.100 0.164 0.000 0.817 134 G HN 1.406 nan 8.290 nan 0.000 0.556 135 G N -1.527 107.472 108.800 0.333 0.000 2.753 135 G HA2 0.818 4.794 3.960 0.025 0.000 0.303 135 G HA3 0.818 4.794 3.960 0.025 0.000 0.303 135 G C 0.312 175.460 174.900 0.414 0.000 1.242 135 G CA 0.473 45.756 45.100 0.306 0.000 0.810 135 G HN 1.609 nan 8.290 nan 0.000 0.515 136 G N -1.472 107.494 108.800 0.276 0.000 2.636 136 G HA2 0.397 4.372 3.960 0.025 0.000 0.246 136 G HA3 0.397 4.372 3.960 0.025 0.000 0.246 136 G C -0.278 174.727 174.900 0.176 0.000 1.216 136 G CA -0.169 45.011 45.100 0.133 0.000 0.854 136 G HN 0.751 nan 8.290 nan 0.000 0.572 137 Y N 0.648 120.922 120.300 -0.043 0.000 2.810 137 Y HA 0.282 4.847 4.550 0.025 0.000 0.332 137 Y C 0.649 176.549 175.900 0.000 0.000 1.243 137 Y CA 1.029 59.109 58.100 -0.032 0.000 1.537 137 Y CB 0.524 38.940 38.460 -0.075 0.000 1.265 137 Y HN 0.469 nan 8.280 nan 0.000 0.572 138 S N 3.861 119.090 115.700 -0.784 0.000 2.720 138 S HA 0.269 4.754 4.470 0.025 0.000 0.278 138 S C 0.483 174.605 174.600 -0.796 0.000 1.172 138 S CA -0.220 57.623 58.200 -0.593 0.000 1.019 138 S CB 0.674 63.587 63.200 -0.479 0.000 1.049 138 S HN 0.898 nan 8.310 nan 0.000 0.483 139 S N 3.840 119.223 115.700 -0.529 0.000 2.399 139 S HA -0.084 4.401 4.470 0.025 0.000 0.231 139 S C 1.745 176.204 174.600 -0.233 0.000 1.022 139 S CA 1.552 59.569 58.200 -0.304 0.000 0.983 139 S CB -0.590 62.590 63.200 -0.032 0.000 0.803 139 S HN 0.606 nan 8.310 nan 0.000 0.480 140 S N 1.327 116.896 115.700 -0.219 0.000 2.368 140 S HA 0.016 4.501 4.470 0.025 0.000 0.224 140 S C 1.958 176.415 174.600 -0.239 0.000 1.029 140 S CA 1.128 59.220 58.200 -0.181 0.000 0.988 140 S CB -0.522 62.596 63.200 -0.137 0.000 0.838 140 S HN 0.436 nan 8.310 nan 0.000 0.462 141 V N 2.843 122.529 119.914 -0.380 0.000 2.307 141 V HA -0.161 3.974 4.120 0.025 0.000 0.245 141 V C 2.097 178.017 176.094 -0.290 0.000 1.045 141 V CA 1.603 63.650 62.300 -0.422 0.000 1.024 141 V CB -0.858 30.505 31.823 -0.767 0.000 0.651 141 V HN 0.383 nan 8.190 nan 0.000 0.449 142 N N 0.731 119.249 118.700 -0.304 0.000 2.104 142 N HA -0.155 4.600 4.740 0.025 0.000 0.190 142 N C 2.154 177.588 175.510 -0.127 0.000 1.024 142 N CA 1.858 54.790 53.050 -0.196 0.000 0.853 142 N CB -0.558 37.811 38.487 -0.198 0.000 1.008 142 N HN 0.625 nan 8.380 nan 0.000 0.424 143 S N 0.088 115.711 115.700 -0.128 0.000 2.383 143 S HA 0.008 4.494 4.470 0.025 0.000 0.227 143 S C 2.060 176.614 174.600 -0.077 0.000 1.026 143 S CA 1.083 59.233 58.200 -0.083 0.000 0.981 143 S CB -0.357 62.799 63.200 -0.073 0.000 0.818 143 S HN 0.320 nan 8.310 nan 0.000 0.472 144 A N 2.044 124.806 122.820 -0.097 0.000 1.902 144 A HA 0.302 4.637 4.320 0.025 0.000 0.217 144 A C 2.586 180.130 177.584 -0.066 0.000 1.181 144 A CA 1.803 53.792 52.037 -0.080 0.000 0.623 144 A CB -1.544 17.399 19.000 -0.094 0.000 0.818 144 A HN 0.948 nan 8.150 nan 0.000 0.443 145 A N -0.147 122.629 122.820 -0.073 0.000 1.902 145 A HA 0.167 4.502 4.320 0.025 0.000 0.217 145 A C 2.496 180.058 177.584 -0.037 0.000 1.181 145 A CA 2.053 54.060 52.037 -0.050 0.000 0.623 145 A CB -0.991 17.979 19.000 -0.050 0.000 0.818 145 A HN 1.055 nan 8.150 nan 0.000 0.443 146 A N -0.200 122.596 122.820 -0.040 0.000 1.902 146 A HA -0.170 4.165 4.320 0.025 0.000 0.217 146 A C 2.253 179.821 177.584 -0.027 0.000 1.181 146 A CA 1.522 53.543 52.037 -0.027 0.000 0.623 146 A CB -0.464 18.521 19.000 -0.025 0.000 0.818 146 A HN 0.553 nan 8.150 nan 0.000 0.443 147 R N -1.252 119.226 120.500 -0.035 0.000 2.081 147 R HA -0.108 4.247 4.340 0.025 0.000 0.235 147 R C 2.124 178.400 176.300 -0.039 0.000 1.131 147 R CA 1.401 57.479 56.100 -0.036 0.000 0.960 147 R CB -0.606 29.670 30.300 -0.040 0.000 0.856 147 R HN 0.484 nan 8.270 nan 0.000 0.436 148 L N 1.449 122.647 121.223 -0.043 0.000 2.012 148 L HA -0.228 4.127 4.340 0.025 0.000 0.210 148 L C 2.411 179.259 176.870 -0.036 0.000 1.073 148 L CA 1.900 56.710 54.840 -0.050 0.000 0.748 148 L CB -0.659 41.370 42.059 -0.050 0.000 0.891 148 L HN 0.076 nan 8.230 nan 0.000 0.431 149 Q N -0.306 119.481 119.800 -0.022 0.000 2.050 149 Q HA -0.202 4.153 4.340 0.025 0.000 0.202 149 Q C 2.404 178.398 176.000 -0.010 0.000 0.980 149 Q CA 2.563 58.361 55.803 -0.009 0.000 0.840 149 Q CB -0.541 28.196 28.738 -0.002 0.000 0.898 149 Q HN 0.736 nan 8.270 nan 0.000 0.424 150 S N -0.557 115.134 115.700 -0.014 0.000 2.400 150 S HA -0.195 4.290 4.470 0.025 0.000 0.232 150 S C 1.986 176.576 174.600 -0.018 0.000 1.025 150 S CA 1.442 59.634 58.200 -0.013 0.000 0.993 150 S CB -0.937 62.254 63.200 -0.015 0.000 0.808 150 S HN 0.533 nan 8.310 nan 0.000 0.478 151 S N 0.814 116.498 115.700 -0.027 0.000 2.507 151 S HA 0.331 4.816 4.470 0.025 0.000 0.235 151 S C 1.465 176.049 174.600 -0.026 0.000 0.988 151 S CA 0.667 58.847 58.200 -0.034 0.000 0.944 151 S CB -0.795 62.373 63.200 -0.053 0.000 0.762 151 S HN 1.746 nan 8.310 nan 0.000 0.526 152 G N -0.396 108.394 108.800 -0.016 0.000 2.151 152 G HA2 -0.108 3.867 3.960 0.025 0.000 0.156 152 G HA3 -0.108 3.867 3.960 0.025 0.000 0.156 152 G C -0.321 174.582 174.900 0.004 0.000 1.017 152 G CA -0.245 44.852 45.100 -0.005 0.000 0.686 152 G HN 0.690 nan 8.290 nan 0.000 0.503 153 V N 1.927 121.842 119.914 0.002 0.000 2.495 153 V HA 0.656 4.791 4.120 0.025 0.000 0.298 153 V C 0.705 176.815 176.094 0.026 0.000 1.031 153 V CA -1.005 61.306 62.300 0.019 0.000 0.871 153 V CB 1.828 33.648 31.823 -0.005 0.000 0.988 153 V HN 0.425 nan 8.190 nan 0.000 0.432 154 M N 5.859 125.484 119.600 0.043 0.000 2.266 154 M HA 0.282 4.778 4.480 0.025 0.000 0.340 154 M C -0.956 175.373 176.300 0.049 0.000 1.486 154 M CA 0.253 55.580 55.300 0.045 0.000 1.209 154 M CB 0.595 33.226 32.600 0.051 0.000 1.714 154 M HN 0.445 nan 8.290 nan 0.000 0.459 155 V N 5.848 125.785 119.914 0.038 0.000 2.383 155 V HA 0.586 4.721 4.120 0.025 0.000 0.275 155 V C 0.300 176.418 176.094 0.040 0.000 1.036 155 V CA -0.776 61.546 62.300 0.037 0.000 0.889 155 V CB 0.816 32.651 31.823 0.020 0.000 0.985 155 V HN 0.902 nan 8.190 nan 0.000 0.459 156 A N 5.438 128.287 122.820 0.048 0.000 2.303 156 A HA 0.878 5.213 4.320 0.025 0.000 0.320 156 A C -0.477 177.133 177.584 0.044 0.000 1.192 156 A CA -0.531 51.533 52.037 0.046 0.000 0.821 156 A CB 1.542 20.574 19.000 0.053 0.000 1.188 156 A HN 1.327 nan 8.150 nan 0.000 0.492 157 V N -0.018 119.917 119.914 0.035 0.000 2.823 157 V HA 0.917 5.052 4.120 0.025 0.000 0.312 157 V C 0.241 176.354 176.094 0.032 0.000 1.072 157 V CA -0.520 61.802 62.300 0.038 0.000 0.937 157 V CB 1.224 33.065 31.823 0.030 0.000 1.013 157 V HN 1.713 nan 8.190 nan 0.000 0.430 158 A N 2.926 125.772 122.820 0.044 0.000 2.477 158 A HA 0.708 5.043 4.320 0.025 0.000 0.246 158 A C 1.470 179.062 177.584 0.013 0.000 1.078 158 A CA 0.234 52.294 52.037 0.039 0.000 0.770 158 A CB 0.713 19.751 19.000 0.063 0.000 1.011 158 A HN 2.143 nan 8.150 nan 0.000 0.494 159 A N 2.099 124.911 122.820 -0.015 0.000 1.969 159 A HA 0.452 4.787 4.320 0.025 0.000 0.218 159 A C 1.476 179.018 177.584 -0.071 0.000 1.169 159 A CA 1.610 53.621 52.037 -0.042 0.000 0.635 159 A CB -0.850 18.098 19.000 -0.088 0.000 0.810 159 A HN 2.839 nan 8.150 nan 0.000 0.445 160 G N -1.609 107.156 108.800 -0.058 0.000 2.539 160 G HA2 0.016 3.991 3.960 0.025 0.000 0.686 160 G HA3 0.016 3.991 3.960 0.025 0.000 0.686 160 G C -0.773 174.090 174.900 -0.062 0.000 1.258 160 G CA -0.228 44.785 45.100 -0.145 0.000 0.846 160 G HN 0.248 nan 8.290 nan 0.000 0.647 161 N N 0.896 119.556 118.700 -0.067 0.000 2.467 161 N HA 0.157 4.912 4.740 0.025 0.000 0.278 161 N C 0.684 176.226 175.510 0.054 0.000 1.306 161 N CA -0.379 52.725 53.050 0.091 0.000 0.905 161 N CB 0.345 38.818 38.487 -0.023 0.000 1.236 161 N HN 0.534 nan 8.380 nan 0.000 0.509 162 N N 0.806 119.476 118.700 -0.050 0.000 2.236 162 N HA -0.001 4.754 4.740 0.025 0.000 0.196 162 N C 0.001 175.549 175.510 0.062 0.000 1.114 162 N CA -0.056 52.979 53.050 -0.025 0.000 0.859 162 N CB 0.394 38.799 38.487 -0.136 0.000 0.982 162 N HN 0.365 nan 8.380 nan 0.000 0.493 163 N N 0.666 119.431 118.700 0.108 0.000 2.714 163 N HA -0.235 4.520 4.740 0.025 0.000 0.252 163 N C -0.830 174.802 175.510 0.202 0.000 1.014 163 N CA 0.201 53.370 53.050 0.199 0.000 0.735 163 N CB -0.526 38.081 38.487 0.199 0.000 0.924 163 N HN 0.341 nan 8.380 nan 0.000 0.540 164 A N 0.094 122.854 122.820 -0.100 0.000 2.564 164 A HA 0.416 4.751 4.320 0.025 0.000 0.288 164 A C -0.990 176.120 177.584 -0.790 0.000 1.164 164 A CA -0.631 51.254 52.037 -0.252 0.000 0.712 164 A CB 1.243 20.273 19.000 0.050 0.000 1.303 164 A HN 0.308 nan 8.150 nan 0.000 0.418 165 D N 0.925 121.020 120.400 -0.507 0.000 2.371 165 D HA 0.346 5.002 4.640 0.025 0.000 0.256 165 D C 1.224 177.498 176.300 -0.043 0.000 1.193 165 D CA 0.718 54.504 54.000 -0.356 0.000 0.881 165 D CB 1.473 42.240 40.800 -0.054 0.000 1.143 165 D HN 0.572 nan 8.370 nan 0.000 0.473 166 A N 5.121 127.918 122.820 -0.039 0.000 2.216 166 A HA -0.165 4.170 4.320 0.025 0.000 0.214 166 A C 2.044 179.744 177.584 0.193 0.000 1.160 166 A CA 0.736 52.859 52.037 0.143 0.000 0.725 166 A CB -0.357 18.666 19.000 0.039 0.000 0.784 166 A HN 0.767 nan 8.150 nan 0.000 0.472 167 R N -0.125 120.436 120.500 0.102 0.000 2.200 167 R HA -0.113 4.242 4.340 0.025 0.000 0.234 167 R C 0.591 176.922 176.300 0.052 0.000 1.127 167 R CA 1.871 58.013 56.100 0.071 0.000 0.989 167 R CB -0.690 29.621 30.300 0.020 0.000 0.869 167 R HN 0.563 nan 8.270 nan 0.000 0.459 168 N N -0.826 117.870 118.700 -0.006 0.000 2.268 168 N HA 0.109 4.864 4.740 0.025 0.000 0.204 168 N C -1.136 174.092 175.510 -0.469 0.000 1.124 168 N CA -0.152 52.752 53.050 -0.244 0.000 0.838 168 N CB 0.354 38.605 38.487 -0.394 0.000 0.994 168 N HN 0.148 nan 8.380 nan 0.000 0.489 169 Y N -0.886 119.498 120.300 0.140 0.000 2.545 169 Y HA 0.519 5.085 4.550 0.027 0.000 0.348 169 Y C -0.184 175.769 175.900 0.089 0.000 1.002 169 Y CA -1.027 57.143 58.100 0.117 0.000 1.039 169 Y CB 1.930 40.431 38.460 0.069 0.000 1.271 169 Y HN -0.270 nan 8.280 nan 0.000 0.467 170 S N 2.391 118.205 115.700 0.191 0.000 2.536 170 S HA 0.340 4.825 4.470 0.025 0.000 0.287 170 S C -2.410 172.212 174.600 0.036 0.000 1.101 170 S CA -1.303 56.899 58.200 0.004 0.000 0.950 170 S CB 2.107 65.155 63.200 -0.253 0.000 1.056 170 S HN 0.479 nan 8.310 nan 0.000 0.481 171 P HA 0.135 nan 4.420 nan 0.000 0.249 171 P C 0.975 178.282 177.300 0.012 0.000 1.241 171 P CA 0.136 63.210 63.100 -0.044 0.000 0.781 171 P CB -0.159 31.513 31.700 -0.047 0.000 1.088 172 A N 1.732 124.588 122.820 0.059 0.000 1.958 172 A HA -0.214 4.121 4.320 0.025 0.000 0.221 172 A C 2.292 179.918 177.584 0.071 0.000 1.178 172 A CA 2.477 54.553 52.037 0.066 0.000 0.642 172 A CB -1.465 17.590 19.000 0.091 0.000 0.816 172 A HN 0.426 nan 8.150 nan 0.000 0.453 173 S N -0.590 115.172 115.700 0.102 0.000 2.603 173 S HA 0.095 4.580 4.470 0.025 0.000 0.220 173 S C 0.553 175.210 174.600 0.094 0.000 0.967 173 S CA 0.474 58.748 58.200 0.123 0.000 0.920 173 S CB -0.198 63.136 63.200 0.224 0.000 0.773 173 S HN 0.501 nan 8.310 nan 0.000 0.529 174 E N 3.176 123.404 120.200 0.047 0.000 2.265 174 E HA 0.234 4.599 4.350 0.025 0.000 0.272 174 E C -1.855 174.764 176.600 0.031 0.000 1.067 174 E CA -2.323 54.093 56.400 0.027 0.000 0.900 174 E CB 0.818 30.511 29.700 -0.011 0.000 1.017 174 E HN 0.096 nan 8.360 nan 0.000 0.431 175 P HA -0.141 nan 4.420 nan 0.000 0.218 175 P C 0.799 178.113 177.300 0.025 0.000 1.149 175 P CA 1.432 64.551 63.100 0.032 0.000 0.817 175 P CB 0.163 31.883 31.700 0.033 0.000 0.785 176 S N -1.711 114.000 115.700 0.019 0.000 2.562 176 S HA 0.078 4.563 4.470 0.025 0.000 0.221 176 S C 0.884 175.494 174.600 0.017 0.000 0.975 176 S CA -0.028 58.182 58.200 0.017 0.000 0.918 176 S CB -1.314 61.892 63.200 0.011 0.000 0.772 176 S HN 0.060 nan 8.310 nan 0.000 0.531 177 V N -1.802 118.121 119.914 0.016 0.000 3.211 177 V HA 0.599 4.734 4.120 0.025 0.000 0.319 177 V C 0.236 176.343 176.094 0.023 0.000 1.096 177 V CA -1.443 60.867 62.300 0.018 0.000 1.029 177 V CB 0.882 32.712 31.823 0.012 0.000 1.137 177 V HN 0.267 nan 8.190 nan 0.000 0.453 178 c N 2.115 120.731 118.600 0.027 0.000 2.225 178 c HA 0.631 5.216 4.570 0.025 0.000 0.328 178 c C 0.688 174.787 174.090 0.014 0.000 1.187 178 c CA 0.085 56.430 56.329 0.027 0.000 1.665 178 c CB -0.951 41.583 42.510 0.041 0.000 2.253 178 c HN 1.012 nan 8.230 nan 0.000 0.497 179 T N 5.278 119.831 114.554 -0.001 0.000 2.744 179 T HA 0.412 4.778 4.350 0.025 0.000 0.291 179 T C -0.228 174.428 174.700 -0.074 0.000 0.957 179 T CA -0.210 61.876 62.100 -0.022 0.000 1.002 179 T CB 0.910 69.768 68.868 -0.016 0.000 0.919 179 T HN 0.479 nan 8.240 nan 0.000 0.468 180 V N 3.429 123.295 119.914 -0.079 0.000 2.357 180 V HA 0.655 4.790 4.120 0.025 0.000 0.284 180 V C 0.857 176.831 176.094 -0.200 0.000 1.018 180 V CA -0.829 61.397 62.300 -0.124 0.000 0.841 180 V CB 1.454 33.262 31.823 -0.025 0.000 0.991 180 V HN 1.001 nan 8.190 nan 0.000 0.437 181 G N 3.011 111.510 108.800 -0.502 0.000 2.522 181 G HA2 0.708 4.683 3.960 0.025 0.000 0.304 181 G HA3 0.708 4.683 3.960 0.025 0.000 0.304 181 G C -0.407 174.443 174.900 -0.083 0.000 1.210 181 G CA -0.164 44.612 45.100 -0.541 0.000 0.960 181 G HN 1.074 nan 8.290 nan 0.000 0.497 182 A N -0.202 122.751 122.820 0.221 0.000 2.350 182 A HA 0.808 5.143 4.320 0.025 0.000 0.324 182 A C 0.235 178.011 177.584 0.320 0.000 1.118 182 A CA -0.114 52.094 52.037 0.286 0.000 0.783 182 A CB 1.417 20.585 19.000 0.279 0.000 1.236 182 A HN 1.619 nan 8.150 nan 0.000 0.457 183 S N 0.814 116.673 115.700 0.265 0.000 2.638 183 S HA 0.787 5.273 4.470 0.025 0.000 0.302 183 S C -0.783 173.961 174.600 0.241 0.000 1.096 183 S CA -0.456 57.846 58.200 0.171 0.000 0.953 183 S CB 1.612 64.900 63.200 0.148 0.000 1.107 183 S HN 0.861 nan 8.310 nan 0.000 0.503 184 D N -0.904 119.549 120.400 0.089 0.000 2.494 184 D HA 0.321 4.976 4.640 0.025 0.000 0.259 184 D C 1.100 177.074 176.300 -0.543 0.000 1.109 184 D CA -1.089 52.872 54.000 -0.064 0.000 1.040 184 D CB 0.601 41.358 40.800 -0.072 0.000 1.175 184 D HN 0.685 nan 8.370 nan 0.000 0.584 185 R N -1.036 118.679 120.500 -1.308 0.000 2.285 185 R HA -0.059 4.296 4.340 0.025 0.000 0.213 185 R C 0.266 175.971 176.300 -0.991 0.000 1.068 185 R CA 0.927 55.963 56.100 -1.772 0.000 1.004 185 R CB -0.603 28.443 30.300 -2.090 0.000 0.873 185 R HN 0.393 nan 8.270 nan 0.000 0.467 186 Y N 1.121 121.193 120.300 -0.379 0.000 2.571 186 Y HA 0.223 4.781 4.550 0.013 0.000 0.275 186 Y C -0.271 175.537 175.900 -0.153 0.000 1.179 186 Y CA -0.771 57.199 58.100 -0.215 0.000 1.242 186 Y CB 0.337 38.690 38.460 -0.178 0.000 1.126 186 Y HN 0.068 nan 8.280 nan 0.000 0.524 187 D N 0.362 120.722 120.400 -0.067 0.000 2.945 187 D HA -0.211 4.444 4.640 0.025 0.000 0.225 187 D C -0.160 176.104 176.300 -0.059 0.000 1.158 187 D CA 0.593 54.567 54.000 -0.043 0.000 0.805 187 D CB -0.885 39.895 40.800 -0.032 0.000 1.098 187 D HN 0.409 nan 8.370 nan 0.000 0.426 188 R N 0.294 120.763 120.500 -0.052 0.000 2.428 188 R HA 0.416 4.771 4.340 0.025 0.000 0.294 188 R C 0.814 177.049 176.300 -0.109 0.000 1.000 188 R CA -0.830 55.223 56.100 -0.078 0.000 0.960 188 R CB 1.383 31.652 30.300 -0.052 0.000 1.076 188 R HN 0.044 nan 8.270 nan 0.000 0.475 189 R N 1.501 121.905 120.500 -0.161 0.000 2.538 189 R HA -0.019 4.336 4.340 0.025 0.000 0.282 189 R C -0.579 175.642 176.300 -0.131 0.000 1.009 189 R CA 0.308 56.315 56.100 -0.154 0.000 1.063 189 R CB 0.455 30.668 30.300 -0.145 0.000 0.945 189 R HN 0.568 nan 8.270 nan 0.000 0.414 190 S N 2.382 117.976 115.700 -0.176 0.000 2.558 190 S HA -0.072 4.413 4.470 0.025 0.000 0.288 190 S C 1.446 175.742 174.600 -0.507 0.000 1.318 190 S CA 0.073 58.006 58.200 -0.444 0.000 1.056 190 S CB 1.275 63.952 63.200 -0.871 0.000 0.853 190 S HN 0.827 nan 8.310 nan 0.000 0.505 191 S N 2.226 117.692 115.700 -0.390 0.000 2.419 191 S HA -0.158 4.327 4.470 0.025 0.000 0.233 191 S C 1.298 175.856 174.600 -0.071 0.000 1.016 191 S CA 1.127 59.239 58.200 -0.146 0.000 0.974 191 S CB -0.653 62.540 63.200 -0.010 0.000 0.786 191 S HN 0.828 nan 8.310 nan 0.000 0.492 192 F N 1.420 121.426 119.950 0.093 0.000 2.776 192 F HA 0.508 5.049 4.527 0.022 0.000 0.300 192 F C 0.886 176.741 175.800 0.091 0.000 1.116 192 F CA -0.733 57.315 58.000 0.080 0.000 1.375 192 F CB -0.869 38.165 39.000 0.057 0.000 1.109 192 F HN 0.100 nan 8.300 nan 0.000 0.585 193 S N 1.658 117.293 115.700 -0.108 0.000 2.533 193 S HA 0.120 4.605 4.470 0.025 0.000 0.282 193 S C 0.240 174.950 174.600 0.182 0.000 1.304 193 S CA -0.456 57.807 58.200 0.106 0.000 1.063 193 S CB -0.345 62.906 63.200 0.083 0.000 0.881 193 S HN 0.501 nan 8.310 nan 0.000 0.493 194 N N 2.192 120.943 118.700 0.086 0.000 2.297 194 N HA 0.353 5.108 4.740 0.025 0.000 0.232 194 N C -0.609 174.941 175.510 0.067 0.000 1.311 194 N CA 0.262 53.275 53.050 -0.063 0.000 0.897 194 N CB 0.315 38.697 38.487 -0.174 0.000 1.137 194 N HN 0.743 nan 8.380 nan 0.000 0.449 195 Y N -2.809 117.550 120.300 0.097 0.000 2.974 195 Y HA 0.792 5.357 4.550 0.025 0.000 0.310 195 Y C 0.035 175.996 175.900 0.102 0.000 1.551 195 Y CA -0.861 57.316 58.100 0.128 0.000 1.084 195 Y CB 0.662 39.226 38.460 0.174 0.000 1.446 195 Y HN 0.717 nan 8.280 nan 0.000 0.472 196 G N -0.194 108.836 108.800 0.384 0.000 2.423 196 G HA2 0.166 4.141 3.960 0.025 0.000 0.684 196 G HA3 0.166 4.141 3.960 0.025 0.000 0.684 196 G C 0.304 175.294 174.900 0.150 0.000 1.309 196 G CA -0.111 45.134 45.100 0.241 0.000 0.950 196 G HN 1.567 nan 8.290 nan 0.000 0.587 197 S N -1.282 114.484 115.700 0.111 0.000 2.419 197 S HA -0.107 4.378 4.470 0.025 0.000 0.233 197 S C 2.588 177.223 174.600 0.059 0.000 1.016 197 S CA 2.934 61.179 58.200 0.075 0.000 0.974 197 S CB -0.524 62.712 63.200 0.060 0.000 0.786 197 S HN 2.149 nan 8.310 nan 0.000 0.492 198 V N -1.222 118.725 119.914 0.056 0.000 2.970 198 V HA 0.279 4.414 4.120 0.025 0.000 0.260 198 V C 0.836 176.945 176.094 0.024 0.000 1.100 198 V CA 0.059 62.385 62.300 0.043 0.000 1.122 198 V CB -1.239 30.615 31.823 0.052 0.000 0.721 198 V HN 0.317 nan 8.190 nan 0.000 0.483 199 L N 1.922 123.155 121.223 0.016 0.000 2.456 199 L HA 0.235 4.590 4.340 0.025 0.000 0.272 199 L C 1.305 178.169 176.870 -0.011 0.000 1.189 199 L CA 0.913 55.730 54.840 -0.038 0.000 0.846 199 L CB 0.288 42.290 42.059 -0.095 0.000 1.111 199 L HN 0.245 nan 8.230 nan 0.000 0.475 200 D N 1.988 122.369 120.400 -0.031 0.000 2.422 200 D HA 0.237 4.893 4.640 0.025 0.000 0.218 200 D C -0.063 176.254 176.300 0.028 0.000 1.047 200 D CA 0.573 54.580 54.000 0.011 0.000 0.885 200 D CB 1.285 42.097 40.800 0.019 0.000 1.035 200 D HN 0.256 nan 8.370 nan 0.000 0.502 201 I N -0.636 119.918 120.570 -0.027 0.000 2.897 201 I HA 0.276 4.461 4.170 0.025 0.000 0.299 201 I C -2.014 174.045 176.117 -0.097 0.000 1.527 201 I CA -0.688 60.637 61.300 0.042 0.000 0.979 201 I CB 1.888 39.926 38.000 0.063 0.000 1.360 201 I HN -0.352 nan 8.210 nan 0.000 0.495 202 F N 3.338 123.320 119.950 0.054 0.000 2.492 202 F HA 0.881 5.423 4.527 0.025 0.000 0.327 202 F C 0.765 176.588 175.800 0.038 0.000 1.079 202 F CA -0.184 57.846 58.000 0.050 0.000 0.967 202 F CB 2.204 41.230 39.000 0.043 0.000 1.169 202 F HN 0.497 nan 8.300 nan 0.000 0.472 203 G N 1.235 110.145 108.800 0.184 0.000 2.680 203 G HA2 0.618 4.593 3.960 0.025 0.000 0.290 203 G HA3 0.618 4.593 3.960 0.025 0.000 0.290 203 G C -3.265 171.620 174.900 -0.024 0.000 1.355 203 G CA -2.078 43.048 45.100 0.044 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 0.263 204 P C 0.638 177.840 177.300 -0.164 0.000 1.195 204 P CA 0.560 63.423 63.100 -0.395 0.000 0.762 204 P CB 1.233 32.171 31.700 -1.271 0.000 0.799 205 G N 1.799 110.710 108.800 0.186 0.000 3.040 205 G HA2 0.043 4.018 3.960 0.025 0.000 0.214 205 G HA3 0.043 4.018 3.960 0.025 0.000 0.214 205 G C -0.128 175.038 174.900 0.443 0.000 1.093 205 G CA 0.123 45.404 45.100 0.302 0.000 0.931 205 G HN 0.415 nan 8.290 nan 0.000 0.632 206 T N 1.634 116.489 114.554 0.502 0.000 2.767 206 T HA 0.482 4.847 4.350 0.025 0.000 0.284 206 T C 0.355 175.354 174.700 0.498 0.000 0.973 206 T CA 0.103 62.484 62.100 0.467 0.000 0.996 206 T CB 1.314 70.376 68.868 0.322 0.000 0.927 206 T HN 0.243 nan 8.240 nan 0.000 0.456 207 S N 2.450 118.358 115.700 0.347 0.000 3.667 207 S HA -0.108 4.377 4.470 0.025 0.000 0.405 207 S C -0.066 174.760 174.600 0.377 0.000 0.913 207 S CA -0.147 58.237 58.200 0.307 0.000 1.288 207 S CB -1.173 62.183 63.200 0.260 0.000 0.905 207 S HN 0.570 nan 8.310 nan 0.000 0.550 208 I N 1.973 122.693 120.570 0.251 0.000 2.312 208 I HA 0.352 4.537 4.170 0.025 0.000 0.290 208 I C 0.265 176.481 176.117 0.166 0.000 1.008 208 I CA -0.743 60.657 61.300 0.168 0.000 1.226 208 I CB 1.086 39.207 38.000 0.202 0.000 1.371 208 I HN 0.389 nan 8.210 nan 0.000 0.468 209 L N 6.575 127.825 121.223 0.045 0.000 2.367 209 L HA 0.490 4.846 4.340 0.025 0.000 0.275 209 L C 0.241 176.892 176.870 -0.364 0.000 1.129 209 L CA 1.058 55.849 54.840 -0.082 0.000 0.839 209 L CB 0.919 42.947 42.059 -0.050 0.000 1.133 209 L HN 0.743 nan 8.230 nan 0.000 0.453 210 S N 1.576 116.891 115.700 -0.642 0.000 2.727 210 S HA 0.607 5.092 4.470 0.025 0.000 0.278 210 S C -0.792 173.337 174.600 -0.785 0.000 1.186 210 S CA -0.085 57.531 58.200 -0.974 0.000 0.836 210 S CB 0.815 63.289 63.200 -1.210 0.000 1.186 210 S HN 0.889 nan 8.310 nan 0.000 0.499 211 T N 0.523 114.726 114.554 -0.586 0.000 2.900 211 T HA 0.390 4.755 4.350 0.025 0.000 0.307 211 T C -0.397 174.367 174.700 0.106 0.000 1.065 211 T CA -0.221 61.670 62.100 -0.349 0.000 1.105 211 T CB 0.351 68.838 68.868 -0.636 0.000 0.979 211 T HN 0.545 nan 8.240 nan 0.000 0.544 212 W N 2.315 123.612 121.300 -0.005 0.000 3.047 212 W HA 0.496 5.174 4.660 0.029 0.000 0.341 212 W C -0.428 176.192 176.519 0.168 0.000 1.225 212 W CA -1.653 55.750 57.345 0.096 0.000 1.150 212 W CB 1.621 31.128 29.460 0.077 0.000 1.470 212 W HN 0.925 nan 8.180 nan 0.000 0.578 213 I N 0.709 121.159 120.570 -0.201 0.000 3.060 213 I HA 0.486 4.672 4.170 0.025 0.000 0.285 213 I C 1.139 177.324 176.117 0.113 0.000 1.190 213 I CA 0.988 62.252 61.300 -0.060 0.000 1.363 213 I CB 0.119 37.987 38.000 -0.219 0.000 1.396 213 I HN 0.756 nan 8.210 nan 0.000 0.607 214 G N 2.269 111.106 108.800 0.062 0.000 2.198 214 G HA2 -0.046 3.929 3.960 0.025 0.000 0.260 214 G HA3 -0.046 3.929 3.960 0.025 0.000 0.260 214 G C 0.953 175.850 174.900 -0.004 0.000 1.025 214 G CA 0.339 45.467 45.100 0.046 0.000 0.769 214 G HN 2.256 nan 8.290 nan 0.000 0.507 215 G N -1.585 107.163 108.800 -0.087 0.000 2.249 215 G HA2 0.101 4.076 3.960 0.025 0.000 0.273 215 G HA3 0.101 4.076 3.960 0.025 0.000 0.273 215 G C 0.779 175.557 174.900 -0.203 0.000 1.036 215 G CA 1.572 46.398 45.100 -0.456 0.000 0.824 215 G HN 2.411 nan 8.290 nan 0.000 0.504 216 S N -1.336 114.455 115.700 0.152 0.000 2.753 216 S HA 0.938 5.423 4.470 0.025 0.000 0.302 216 S C 0.029 174.804 174.600 0.291 0.000 1.104 216 S CA 0.465 58.789 58.200 0.206 0.000 0.968 216 S CB 2.444 65.758 63.200 0.191 0.000 1.278 216 S HN 1.692 nan 8.310 nan 0.000 0.549 217 T N -1.900 112.734 114.554 0.133 0.000 2.883 217 T HA 0.859 5.225 4.350 0.025 0.000 0.301 217 T C -1.037 173.625 174.700 -0.063 0.000 1.158 217 T CA -0.939 61.155 62.100 -0.010 0.000 1.007 217 T CB 1.632 70.393 68.868 -0.179 0.000 1.186 217 T HN 0.873 nan 8.240 nan 0.000 0.499 218 R N -0.191 120.248 120.500 -0.101 0.000 2.712 218 R HA 0.686 5.041 4.340 0.025 0.000 0.272 218 R C -1.421 174.847 176.300 -0.053 0.000 1.032 218 R CA -0.824 55.175 56.100 -0.168 0.000 0.874 218 R CB 1.993 32.025 30.300 -0.447 0.000 1.256 218 R HN 0.746 nan 8.270 nan 0.000 0.468 219 S N 1.688 117.341 115.700 -0.079 0.000 2.442 219 S HA 0.735 5.221 4.470 0.025 0.000 0.297 219 S C -0.336 174.210 174.600 -0.091 0.000 1.131 219 S CA -0.632 57.571 58.200 0.004 0.000 1.092 219 S CB 0.119 63.333 63.200 0.024 0.000 0.998 219 S HN 0.457 nan 8.310 nan 0.000 0.478 220 I N 1.087 121.591 120.570 -0.110 0.000 3.264 220 I HA 0.790 4.975 4.170 0.025 0.000 0.315 220 I C -0.662 175.425 176.117 -0.050 0.000 1.154 220 I CA -0.927 60.267 61.300 -0.177 0.000 0.962 220 I CB 2.105 39.891 38.000 -0.357 0.000 1.265 220 I HN 0.413 nan 8.210 nan 0.000 0.463 221 S N 0.163 115.829 115.700 -0.057 0.000 2.568 221 S HA 0.989 5.474 4.470 0.025 0.000 0.293 221 S C -0.315 174.183 174.600 -0.169 0.000 1.089 221 S CA -0.318 57.893 58.200 0.018 0.000 0.945 221 S CB 1.778 65.038 63.200 0.100 0.000 1.077 221 S HN 1.332 nan 8.310 nan 0.000 0.485 222 G N 0.294 109.069 108.800 -0.041 0.000 2.347 222 G HA2 0.285 4.260 3.960 0.025 0.000 0.303 222 G HA3 0.285 4.260 3.960 0.025 0.000 0.303 222 G C 0.342 175.393 174.900 0.252 0.000 1.481 222 G CA -0.011 44.984 45.100 -0.176 0.000 0.914 222 G HN 0.745 nan 8.290 nan 0.000 0.638 223 T N -1.709 113.022 114.554 0.295 0.000 2.977 223 T HA -0.048 4.317 4.350 0.025 0.000 0.271 223 T C 2.311 177.102 174.700 0.150 0.000 1.105 223 T CA 2.288 64.527 62.100 0.233 0.000 1.116 223 T CB -0.200 68.769 68.868 0.167 0.000 0.878 223 T HN 0.569 nan 8.240 nan 0.000 0.509 224 S N 1.413 117.192 115.700 0.132 0.000 2.419 224 S HA -0.011 4.474 4.470 0.025 0.000 0.235 224 S C 1.730 176.384 174.600 0.090 0.000 1.019 224 S CA 1.373 59.651 58.200 0.129 0.000 0.982 224 S CB -0.386 62.947 63.200 0.221 0.000 0.789 224 S HN 0.387 nan 8.310 nan 0.000 0.490 225 M N 0.702 120.378 119.600 0.128 0.000 2.486 225 M HA 0.326 4.821 4.480 0.025 0.000 0.264 225 M C 2.173 178.625 176.300 0.253 0.000 1.125 225 M CA 0.589 55.991 55.300 0.171 0.000 1.144 225 M CB -0.734 31.988 32.600 0.203 0.000 1.353 225 M HN 0.280 nan 8.290 nan 0.000 0.466 226 A N -0.550 122.401 122.820 0.217 0.000 1.897 226 A HA -0.105 4.230 4.320 0.025 0.000 0.215 226 A C 2.239 179.928 177.584 0.174 0.000 1.181 226 A CA 2.078 54.230 52.037 0.192 0.000 0.620 226 A CB -1.192 17.891 19.000 0.138 0.000 0.821 226 A HN 0.427 nan 8.150 nan 0.000 0.443 227 T N 1.007 115.635 114.554 0.123 0.000 2.635 227 T HA -0.108 4.258 4.350 0.025 0.000 0.267 227 T C -0.254 174.491 174.700 0.075 0.000 1.040 227 T CA 1.872 64.023 62.100 0.086 0.000 1.156 227 T CB -1.202 67.710 68.868 0.073 0.000 0.863 227 T HN 0.499 nan 8.240 nan 0.000 0.430 228 P HA -0.093 nan 4.420 nan 0.000 0.222 228 P C 1.174 178.438 177.300 -0.060 0.000 1.147 228 P CA 1.190 64.278 63.100 -0.020 0.000 0.790 228 P CB -0.209 31.448 31.700 -0.072 0.000 0.780 229 H N -0.274 118.767 119.070 -0.049 0.000 2.321 229 H HA -0.052 4.518 4.556 0.023 0.000 0.300 229 H C 2.033 177.341 175.328 -0.033 0.000 1.087 229 H CA 1.280 57.281 56.048 -0.079 0.000 1.319 229 H CB -0.582 29.118 29.762 -0.103 0.000 1.379 229 H HN -0.004 nan 8.280 nan 0.000 0.501 230 V N 1.077 121.070 119.914 0.132 0.000 2.358 230 V HA -0.203 3.933 4.120 0.025 0.000 0.246 230 V C 2.829 178.970 176.094 0.078 0.000 1.047 230 V CA 1.352 63.711 62.300 0.100 0.000 1.035 230 V CB -0.898 30.977 31.823 0.088 0.000 0.658 230 V HN 0.441 nan 8.190 nan 0.000 0.452 231 A N 0.694 123.548 122.820 0.058 0.000 1.877 231 A HA -0.106 4.229 4.320 0.025 0.000 0.216 231 A C 2.433 180.039 177.584 0.037 0.000 1.186 231 A CA 2.020 54.085 52.037 0.048 0.000 0.620 231 A CB -1.285 17.737 19.000 0.037 0.000 0.822 231 A HN 0.516 nan 8.150 nan 0.000 0.443 232 G N -0.312 108.492 108.800 0.007 0.000 2.418 232 G HA2 -0.143 3.832 3.960 0.025 0.000 0.217 232 G HA3 -0.143 3.832 3.960 0.025 0.000 0.217 232 G C 1.486 176.419 174.900 0.056 0.000 1.158 232 G CA 1.206 46.304 45.100 -0.004 0.000 0.771 232 G HN 0.489 nan 8.290 nan 0.000 0.545 233 L N 1.452 122.715 121.223 0.067 0.000 2.046 233 L HA 0.110 4.465 4.340 0.025 0.000 0.208 233 L C 3.053 180.038 176.870 0.192 0.000 1.077 233 L CA 2.190 57.106 54.840 0.128 0.000 0.747 233 L CB -0.795 41.335 42.059 0.118 0.000 0.896 233 L HN 0.235 nan 8.230 nan 0.000 0.432 234 A N -0.449 122.452 122.820 0.135 0.000 1.883 234 A HA -0.144 4.191 4.320 0.025 0.000 0.217 234 A C 2.468 180.106 177.584 0.089 0.000 1.186 234 A CA 2.054 54.159 52.037 0.112 0.000 0.624 234 A CB -1.259 17.793 19.000 0.087 0.000 0.822 234 A HN 0.596 nan 8.150 nan 0.000 0.444 235 A N -1.390 121.480 122.820 0.084 0.000 1.877 235 A HA -0.136 4.199 4.320 0.025 0.000 0.216 235 A C 2.161 179.789 177.584 0.072 0.000 1.186 235 A CA 1.733 53.803 52.037 0.055 0.000 0.620 235 A CB -0.923 18.097 19.000 0.032 0.000 0.822 235 A HN 0.822 nan 8.150 nan 0.000 0.443 236 Y N 0.538 120.833 120.300 -0.008 0.000 2.128 236 Y HA -0.194 4.373 4.550 0.028 0.000 0.284 236 Y C 1.901 177.799 175.900 -0.003 0.000 1.154 236 Y CA 2.066 60.165 58.100 -0.003 0.000 1.149 236 Y CB -0.288 38.183 38.460 0.018 0.000 0.976 236 Y HN 0.210 nan 8.280 nan 0.000 0.505 237 L N -0.620 120.636 121.223 0.056 0.000 2.156 237 L HA -0.210 4.145 4.340 0.025 0.000 0.208 237 L C 2.449 179.221 176.870 -0.165 0.000 1.095 237 L CA 1.339 56.130 54.840 -0.083 0.000 0.770 237 L CB -0.441 41.641 42.059 0.039 0.000 0.914 237 L HN 0.335 nan 8.230 nan 0.000 0.439 238 M N -0.679 118.862 119.600 -0.098 0.000 2.132 238 M HA -0.177 4.318 4.480 0.025 0.000 0.263 238 M C 2.486 178.720 176.300 -0.109 0.000 1.065 238 M CA 2.275 57.518 55.300 -0.096 0.000 1.122 238 M CB -0.564 32.009 32.600 -0.045 0.000 1.365 238 M HN 0.341 nan 8.290 nan 0.000 0.411 239 T N -0.225 114.258 114.554 -0.119 0.000 2.915 239 T HA -0.062 4.304 4.350 0.025 0.000 0.269 239 T C 1.586 176.190 174.700 -0.159 0.000 1.071 239 T CA 0.915 62.942 62.100 -0.122 0.000 1.132 239 T CB -0.395 68.415 68.868 -0.095 0.000 0.878 239 T HN 0.384 nan 8.240 nan 0.000 0.479 240 L N 0.409 121.488 121.223 -0.239 0.000 2.551 240 L HA 0.223 4.578 4.340 0.025 0.000 0.228 240 L C 2.306 179.087 176.870 -0.149 0.000 1.153 240 L CA 0.617 55.327 54.840 -0.218 0.000 0.851 240 L CB -0.885 40.995 42.059 -0.299 0.000 0.959 240 L HN 0.731 nan 8.230 nan 0.000 0.451 241 G N -0.387 108.327 108.800 -0.143 0.000 5.259 241 G HA2 -0.384 3.591 3.960 0.025 0.000 0.288 241 G HA3 -0.384 3.591 3.960 0.025 0.000 0.288 241 G C 0.923 175.714 174.900 -0.182 0.000 1.534 241 G CA 0.128 45.153 45.100 -0.125 0.000 1.031 241 G HN 0.082 nan 8.290 nan 0.000 0.724 242 K N 0.170 120.447 120.400 -0.204 0.000 3.377 242 K HA -0.321 4.014 4.320 0.025 0.000 0.195 242 K C 1.112 177.393 176.600 -0.533 0.000 0.846 242 K CA 2.810 58.885 56.287 -0.354 0.000 0.766 242 K CB -1.626 30.619 32.500 -0.425 0.000 1.790 242 K HN 1.354 nan 8.250 nan 0.000 0.580 243 T N -1.726 112.582 114.554 -0.409 0.000 2.665 243 T HA 0.419 4.784 4.350 0.025 0.000 0.303 243 T C -1.321 173.288 174.700 -0.151 0.000 1.334 243 T CA 0.034 61.943 62.100 -0.319 0.000 1.011 243 T CB 1.955 70.559 68.868 -0.441 0.000 1.573 243 T HN 0.355 nan 8.240 nan 0.000 0.492 244 T N -1.104 113.401 114.554 -0.081 0.000 2.864 244 T HA 0.755 5.120 4.350 0.025 0.000 0.289 244 T C 1.481 176.175 174.700 -0.010 0.000 1.082 244 T CA 0.015 62.092 62.100 -0.039 0.000 1.009 244 T CB 1.032 69.885 68.868 -0.024 0.000 1.234 244 T HN 0.799 nan 8.240 nan 0.000 0.526 245 A N 0.527 123.348 122.820 0.002 0.000 1.940 245 A HA 0.230 4.565 4.320 0.025 0.000 0.219 245 A C 2.488 180.086 177.584 0.022 0.000 1.176 245 A CA 2.021 54.068 52.037 0.017 0.000 0.631 245 A CB -1.504 17.508 19.000 0.019 0.000 0.814 245 A HN 1.359 nan 8.150 nan 0.000 0.446 246 A N -0.318 122.512 122.820 0.017 0.000 2.066 246 A HA 0.081 4.416 4.320 0.025 0.000 0.218 246 A C 2.152 179.756 177.584 0.033 0.000 1.157 246 A CA 1.871 53.921 52.037 0.021 0.000 0.670 246 A CB -0.433 18.576 19.000 0.015 0.000 0.804 246 A HN 0.950 nan 8.150 nan 0.000 0.453 247 S N -1.886 113.837 115.700 0.037 0.000 2.540 247 S HA 0.493 4.978 4.470 0.025 0.000 0.222 247 S C 1.712 176.371 174.600 0.099 0.000 1.008 247 S CA 0.575 58.813 58.200 0.062 0.000 0.939 247 S CB 0.131 63.364 63.200 0.055 0.000 0.865 247 S HN 0.635 nan 8.310 nan 0.000 0.499 248 A N 1.146 124.014 122.820 0.079 0.000 1.933 248 A HA -0.065 4.270 4.320 0.025 0.000 0.218 248 A C 2.364 180.041 177.584 0.156 0.000 1.175 248 A CA 1.384 53.489 52.037 0.113 0.000 0.628 248 A CB -1.451 17.593 19.000 0.073 0.000 0.814 248 A HN 0.668 nan 8.150 nan 0.000 0.444 249 c N -0.722 117.944 118.600 0.111 0.000 2.432 249 c HA -0.070 4.515 4.570 0.025 0.000 0.277 249 c C 2.855 177.010 174.090 0.107 0.000 1.249 249 c CA 1.390 57.779 56.329 0.100 0.000 1.725 249 c CB -1.302 41.250 42.510 0.069 0.000 2.028 249 c HN 0.662 nan 8.230 nan 0.000 0.477 250 R N -1.307 119.256 120.500 0.106 0.000 2.091 250 R HA -0.157 4.198 4.340 0.025 0.000 0.238 250 R C 2.197 178.568 176.300 0.117 0.000 1.136 250 R CA 2.272 58.431 56.100 0.097 0.000 0.959 250 R CB -0.707 29.647 30.300 0.090 0.000 0.856 250 R HN 0.786 nan 8.270 nan 0.000 0.437 251 Y N 0.901 121.230 120.300 0.048 0.000 2.145 251 Y HA -0.183 4.382 4.550 0.025 0.000 0.286 251 Y C 1.906 177.846 175.900 0.067 0.000 1.145 251 Y CA 1.580 59.712 58.100 0.053 0.000 1.148 251 Y CB -0.103 38.385 38.460 0.048 0.000 0.981 251 Y HN -0.035 nan 8.280 nan 0.000 0.507 252 I N 0.020 120.711 120.570 0.202 0.000 2.208 252 I HA -0.362 3.823 4.170 0.025 0.000 0.245 252 I C 2.656 178.803 176.117 0.050 0.000 1.097 252 I CA 1.288 62.667 61.300 0.131 0.000 1.363 252 I CB -0.715 37.388 38.000 0.171 0.000 1.051 252 I HN 0.358 nan 8.210 nan 0.000 0.413 253 A N 0.423 123.275 122.820 0.053 0.000 1.902 253 A HA -0.242 4.093 4.320 0.025 0.000 0.217 253 A C 1.934 179.519 177.584 0.002 0.000 1.181 253 A CA 2.074 54.137 52.037 0.043 0.000 0.623 253 A CB -0.611 18.419 19.000 0.050 0.000 0.818 253 A HN 0.338 nan 8.150 nan 0.000 0.443 254 D N -0.410 119.960 120.400 -0.050 0.000 2.149 254 D HA -0.108 4.547 4.640 0.025 0.000 0.198 254 D C 1.950 178.182 176.300 -0.113 0.000 0.990 254 D CA 2.023 55.969 54.000 -0.089 0.000 0.839 254 D CB -0.390 40.324 40.800 -0.143 0.000 0.948 254 D HN 0.630 nan 8.370 nan 0.000 0.460 255 T N -2.543 111.906 114.554 -0.175 0.000 3.069 255 T HA 0.536 4.901 4.350 0.025 0.000 0.252 255 T C 0.747 175.505 174.700 0.097 0.000 1.053 255 T CA -0.191 61.841 62.100 -0.113 0.000 0.964 255 T CB 0.221 68.903 68.868 -0.311 0.000 1.005 255 T HN 0.083 nan 8.240 nan 0.000 0.532 256 A N 1.774 124.650 122.820 0.093 0.000 2.406 256 A HA 0.411 4.746 4.320 0.025 0.000 0.243 256 A C 0.212 177.878 177.584 0.136 0.000 1.082 256 A CA -0.567 51.566 52.037 0.161 0.000 0.786 256 A CB -0.308 18.762 19.000 0.117 0.000 1.029 256 A HN 0.601 nan 8.150 nan 0.000 0.495 257 N N 0.517 119.269 118.700 0.087 0.000 2.468 257 N HA 0.240 4.995 4.740 0.025 0.000 0.265 257 N C -0.638 174.871 175.510 -0.002 0.000 1.199 257 N CA 0.453 53.480 53.050 -0.038 0.000 0.928 257 N CB 0.447 38.859 38.487 -0.126 0.000 1.059 257 N HN 0.506 nan 8.380 nan 0.000 0.467 258 K N 1.156 121.548 120.400 -0.013 0.000 2.244 258 K HA 0.390 4.725 4.320 0.025 0.000 0.260 258 K C 0.599 177.186 176.600 -0.022 0.000 0.951 258 K CA -0.755 55.529 56.287 -0.005 0.000 0.826 258 K CB 1.823 34.325 32.500 0.002 0.000 1.108 258 K HN 0.689 nan 8.250 nan 0.000 0.433 259 G N 2.412 111.196 108.800 -0.027 0.000 2.160 259 G HA2 -0.235 3.740 3.960 0.025 0.000 0.251 259 G HA3 -0.235 3.740 3.960 0.025 0.000 0.251 259 G C 0.038 174.910 174.900 -0.047 0.000 1.008 259 G CA 0.304 45.381 45.100 -0.037 0.000 0.724 259 G HN 0.756 nan 8.290 nan 0.000 0.514 260 D N -0.460 119.906 120.400 -0.056 0.000 2.389 260 D HA 0.178 4.833 4.640 0.025 0.000 0.206 260 D C 1.516 177.771 176.300 -0.074 0.000 1.055 260 D CA 0.135 54.101 54.000 -0.057 0.000 0.856 260 D CB 0.442 41.209 40.800 -0.054 0.000 0.957 260 D HN 0.470 nan 8.370 nan 0.000 0.509 261 L N 1.251 122.407 121.223 -0.111 0.000 2.334 261 L HA 0.249 4.604 4.340 0.025 0.000 0.277 261 L C 0.837 177.620 176.870 -0.144 0.000 1.075 261 L CA -0.501 54.245 54.840 -0.158 0.000 0.804 261 L CB 1.441 43.324 42.059 -0.294 0.000 1.174 261 L HN -0.121 nan 8.230 nan 0.000 0.438 262 S N 0.790 116.412 115.700 -0.129 0.000 2.654 262 S HA 0.310 4.795 4.470 0.025 0.000 0.283 262 S C 0.366 174.890 174.600 -0.127 0.000 1.180 262 S CA -0.630 57.507 58.200 -0.106 0.000 1.021 262 S CB 1.391 64.545 63.200 -0.077 0.000 1.018 262 S HN 0.739 nan 8.310 nan 0.000 0.532 263 N N -0.304 118.335 118.700 -0.101 0.000 2.735 263 N HA -0.129 4.626 4.740 0.025 0.000 0.248 263 N C -0.943 174.488 175.510 -0.131 0.000 1.083 263 N CA 0.428 53.416 53.050 -0.103 0.000 0.703 263 N CB -1.456 36.976 38.487 -0.092 0.000 1.005 263 N HN 0.656 nan 8.380 nan 0.000 0.550 264 I N 1.206 121.694 120.570 -0.137 0.000 2.337 264 I HA 0.273 4.458 4.170 0.025 0.000 0.291 264 I C -1.471 174.597 176.117 -0.081 0.000 1.046 264 I CA -1.707 59.514 61.300 -0.132 0.000 1.324 264 I CB 0.344 38.247 38.000 -0.162 0.000 1.409 264 I HN 0.036 nan 8.210 nan 0.000 0.494 265 P HA 0.028 nan 4.420 nan 0.000 0.268 265 P C -0.175 177.146 177.300 0.036 0.000 1.205 265 P CA -0.279 62.761 63.100 -0.099 0.000 0.771 265 P CB 0.309 31.812 31.700 -0.328 0.000 0.858 266 F N 2.310 122.230 119.950 -0.051 0.000 2.604 266 F HA 0.200 4.741 4.527 0.025 0.000 0.393 266 F C 1.618 177.431 175.800 0.021 0.000 1.043 266 F CA 2.247 60.240 58.000 -0.012 0.000 1.227 266 F CB -0.307 38.686 39.000 -0.012 0.000 1.016 266 F HN 0.666 nan 8.300 nan 0.000 0.556 267 G N 2.833 111.420 108.800 -0.355 0.000 2.194 267 G HA2 -0.222 3.753 3.960 0.025 0.000 0.236 267 G HA3 -0.222 3.753 3.960 0.025 0.000 0.236 267 G C 0.242 175.125 174.900 -0.028 0.000 0.987 267 G CA 0.031 45.030 45.100 -0.169 0.000 0.635 267 G HN 0.830 nan 8.290 nan 0.000 0.520 268 T N 1.602 116.167 114.554 0.017 0.000 2.867 268 T HA 0.581 4.946 4.350 0.025 0.000 0.282 268 T C 0.765 175.524 174.700 0.098 0.000 1.000 268 T CA 0.133 62.305 62.100 0.119 0.000 1.042 268 T CB 2.148 71.154 68.868 0.230 0.000 0.973 268 T HN 1.356 nan 8.240 nan 0.000 0.465 269 V N 2.159 122.160 119.914 0.145 0.000 2.788 269 V HA 0.201 4.336 4.120 0.025 0.000 0.307 269 V C 0.397 176.592 176.094 0.167 0.000 1.069 269 V CA -0.403 61.975 62.300 0.131 0.000 1.173 269 V CB -0.019 31.888 31.823 0.139 0.000 0.925 269 V HN 0.959 nan 8.190 nan 0.000 0.492 270 N N 4.094 122.830 118.700 0.060 0.000 3.091 270 N HA 0.581 5.336 4.740 0.025 0.000 0.255 270 N C -1.126 174.402 175.510 0.031 0.000 1.204 270 N CA -0.470 52.575 53.050 -0.008 0.000 0.990 270 N CB 0.173 38.627 38.487 -0.056 0.000 1.260 270 N HN 0.784 nan 8.380 nan 0.000 0.502 271 L N 2.587 123.882 121.223 0.120 0.000 2.438 271 L HA 0.502 4.857 4.340 0.025 0.000 0.270 271 L C -1.335 175.651 176.870 0.193 0.000 0.972 271 L CA -0.969 53.952 54.840 0.134 0.000 0.831 271 L CB 2.014 44.157 42.059 0.141 0.000 1.273 271 L HN 0.264 nan 8.230 nan 0.000 0.405 272 L N 3.225 124.528 121.223 0.132 0.000 2.333 272 L HA 0.774 5.130 4.340 0.025 0.000 0.280 272 L C 0.276 177.242 176.870 0.160 0.000 1.004 272 L CA -0.161 54.769 54.840 0.149 0.000 0.820 272 L CB 1.680 43.790 42.059 0.085 0.000 1.247 272 L HN 0.693 nan 8.230 nan 0.000 0.416 273 A N 4.298 127.218 122.820 0.166 0.000 2.567 273 A HA 0.273 4.608 4.320 0.025 0.000 0.240 273 A C -1.166 176.566 177.584 0.247 0.000 1.053 273 A CA 0.612 52.755 52.037 0.175 0.000 0.755 273 A CB -0.424 18.657 19.000 0.135 0.000 0.978 273 A HN 0.797 nan 8.150 nan 0.000 0.507 274 Y N 2.072 122.430 120.300 0.096 0.000 2.442 274 Y HA 0.307 4.871 4.550 0.024 0.000 0.330 274 Y C 0.594 176.584 175.900 0.151 0.000 1.100 274 Y CA -1.025 57.142 58.100 0.112 0.000 1.034 274 Y CB 1.146 39.662 38.460 0.094 0.000 1.285 274 Y HN 0.826 nan 8.280 nan 0.000 0.440 275 N N 3.056 121.661 118.700 -0.157 0.000 2.467 275 N HA -0.093 4.663 4.740 0.025 0.000 0.184 275 N C -0.483 174.870 175.510 -0.262 0.000 1.106 275 N CA 0.562 53.551 53.050 -0.102 0.000 0.892 275 N CB -0.107 38.372 38.487 -0.012 0.000 0.969 275 N HN 0.745 nan 8.380 nan 0.000 0.454 276 N N -0.112 117.944 118.700 -1.073 0.000 2.696 276 N HA -0.269 4.487 4.740 0.025 0.000 0.249 276 N C -1.241 174.198 175.510 -0.118 0.000 1.090 276 N CA 0.645 53.267 53.050 -0.715 0.000 0.716 276 N CB -1.301 37.011 38.487 -0.292 0.000 1.020 276 N HN 0.533 nan 8.380 nan 0.000 0.548 277 Y N 1.265 121.492 120.300 -0.122 0.000 2.393 277 Y HA 0.332 4.896 4.550 0.024 0.000 0.338 277 Y C 0.493 176.411 175.900 0.030 0.000 1.029 277 Y CA 0.058 58.179 58.100 0.035 0.000 1.239 277 Y CB 0.449 38.974 38.460 0.109 0.000 1.170 277 Y HN 0.218 nan 8.280 nan 0.000 0.515 278 Q N 5.557 125.021 119.800 -0.561 0.000 2.400 278 Q HA 0.764 5.119 4.340 0.025 0.000 0.255 278 Q C 0.028 175.493 176.000 -0.892 0.000 1.008 278 Q CA -0.370 55.118 55.803 -0.524 0.000 0.841 278 Q CB 0.551 nan 28.738 nan 0.000 1.220 278 Q HN 1.134 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.333 122.820 -0.812 0.000 2.254 279 A HA 0.000 4.335 4.320 0.025 0.000 0.244 279 A CA 0.000 51.702 52.037 -0.559 0.000 0.836 279 A CB 0.000 18.818 19.000 -0.303 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486