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 3dw1_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 0.000 177.358 177.584 -0.377 0.000 1.274 1 A CA 0.000 51.741 52.037 -0.493 0.000 0.836 1 A CB 0.000 18.388 19.000 -1.020 0.000 0.831 2 A N 0.878 123.596 122.820 -0.170 0.000 2.359 2 A HA 0.743 5.079 4.320 0.026 0.000 0.303 2 A C -0.666 176.904 177.584 -0.023 0.000 1.066 2 A CA -0.256 51.773 52.037 -0.014 0.000 0.730 2 A CB 1.318 20.428 19.000 0.182 0.000 1.211 2 A HN 1.007 nan 8.150 nan 0.000 0.439 3 Q N 2.457 122.259 119.800 0.004 0.000 2.400 3 Q HA 0.448 4.804 4.340 0.026 0.000 0.255 3 Q C -0.045 175.957 176.000 0.005 0.000 1.008 3 Q CA -0.413 55.425 55.803 0.058 0.000 0.841 3 Q CB 0.805 29.644 28.738 0.169 0.000 1.220 3 Q HN 0.842 nan 8.270 nan 0.000 0.474 4 T N 1.179 115.734 114.554 0.003 0.000 2.868 4 T HA 0.187 4.553 4.350 0.026 0.000 0.292 4 T C 0.457 175.161 174.700 0.007 0.000 1.028 4 T CA -0.471 61.629 62.100 0.001 0.000 1.059 4 T CB 0.465 69.344 68.868 0.017 0.000 0.991 4 T HN 0.819 nan 8.240 nan 0.000 0.531 5 N N -0.139 118.570 118.700 0.015 0.000 2.714 5 N HA -0.170 4.586 4.740 0.026 0.000 0.252 5 N C 0.180 175.704 175.510 0.024 0.000 1.014 5 N CA 0.791 53.856 53.050 0.026 0.000 0.735 5 N CB -1.544 36.959 38.487 0.027 0.000 0.924 5 N HN 1.086 nan 8.380 nan 0.000 0.540 6 A N 0.356 123.188 122.820 0.021 0.000 2.332 6 A HA 0.528 4.864 4.320 0.026 0.000 0.258 6 A C -1.727 175.874 177.584 0.027 0.000 1.087 6 A CA -0.891 51.151 52.037 0.009 0.000 0.802 6 A CB 0.155 19.169 19.000 0.022 0.000 1.042 6 A HN 0.009 nan 8.150 nan 0.000 0.489 7 P HA -0.077 nan 4.420 nan 0.000 0.266 7 P C 1.031 178.322 177.300 -0.015 0.000 1.193 7 P CA -0.100 63.016 63.100 0.026 0.000 0.770 7 P CB 0.256 31.951 31.700 -0.007 0.000 0.836 8 W N 2.834 124.131 121.300 -0.004 0.000 2.325 8 W HA -0.145 4.529 4.660 0.024 0.000 0.299 8 W C 1.256 177.748 176.519 -0.046 0.000 1.215 8 W CA 1.450 58.773 57.345 -0.036 0.000 1.244 8 W CB -1.983 27.438 29.460 -0.065 0.000 1.140 8 W HN 0.400 nan 8.180 nan 0.000 0.523 9 G N 2.102 110.285 108.800 -1.029 0.000 2.408 9 G HA2 -0.193 3.782 3.960 0.026 0.000 0.217 9 G HA3 -0.193 3.782 3.960 0.026 0.000 0.217 9 G C 1.840 176.471 174.900 -0.447 0.000 1.150 9 G CA 1.383 45.827 45.100 -1.094 0.000 0.776 9 G HN 0.292 nan 8.290 nan 0.000 0.542 10 L N 0.612 121.625 121.223 -0.351 0.000 2.027 10 L HA -0.055 4.301 4.340 0.026 0.000 0.206 10 L C 3.426 180.103 176.870 -0.322 0.000 1.074 10 L CA 1.089 55.592 54.840 -0.561 0.000 0.745 10 L CB -0.584 41.006 42.059 -0.781 0.000 0.898 10 L HN 0.306 nan 8.230 nan 0.000 0.433 11 A N 0.198 122.960 122.820 -0.096 0.000 1.940 11 A HA -0.265 4.071 4.320 0.026 0.000 0.219 11 A C 2.357 180.016 177.584 0.125 0.000 1.176 11 A CA 1.936 54.014 52.037 0.069 0.000 0.631 11 A CB -0.502 18.547 19.000 0.081 0.000 0.814 11 A HN 0.274 nan 8.150 nan 0.000 0.446 12 R N 0.131 120.685 120.500 0.091 0.000 2.075 12 R HA 0.042 4.398 4.340 0.026 0.000 0.232 12 R C 1.750 178.135 176.300 0.142 0.000 1.126 12 R CA 1.457 57.639 56.100 0.138 0.000 0.963 12 R CB -0.592 29.820 30.300 0.187 0.000 0.858 12 R HN 0.544 nan 8.270 nan 0.000 0.435 13 I N 0.469 121.089 120.570 0.083 0.000 2.567 13 I HA -0.173 4.013 4.170 0.026 0.000 0.257 13 I C 0.884 177.214 176.117 0.355 0.000 1.184 13 I CA 1.607 63.005 61.300 0.163 0.000 1.451 13 I CB -0.266 37.758 38.000 0.040 0.000 1.089 13 I HN 0.271 nan 8.210 nan 0.000 0.441 14 S N -1.851 114.091 115.700 0.402 0.000 2.601 14 S HA 0.203 4.689 4.470 0.026 0.000 0.244 14 S C 0.373 175.327 174.600 0.590 0.000 1.001 14 S CA -0.571 57.943 58.200 0.523 0.000 0.984 14 S CB 0.350 63.875 63.200 0.542 0.000 0.842 14 S HN 0.164 nan 8.310 nan 0.000 0.474 15 S N 1.107 117.078 115.700 0.451 0.000 2.542 15 S HA 0.510 4.996 4.470 0.026 0.000 0.293 15 S C 0.898 175.462 174.600 -0.060 0.000 1.089 15 S CA -0.160 58.196 58.200 0.260 0.000 0.961 15 S CB 1.610 64.930 63.200 0.201 0.000 1.062 15 S HN 0.428 nan 8.310 nan 0.000 0.483 16 T N 0.244 114.728 114.554 -0.116 0.000 3.148 16 T HA 0.223 4.589 4.350 0.026 0.000 0.253 16 T C 0.571 175.202 174.700 -0.115 0.000 1.134 16 T CA 0.348 62.295 62.100 -0.254 0.000 1.051 16 T CB -0.472 68.301 68.868 -0.158 0.000 0.959 16 T HN 0.674 nan 8.240 nan 0.000 0.525 17 S N 0.802 116.483 115.700 -0.032 0.000 2.564 17 S HA 0.703 5.189 4.470 0.026 0.000 0.274 17 S C -3.313 171.303 174.600 0.026 0.000 1.124 17 S CA -1.713 56.484 58.200 -0.004 0.000 0.869 17 S CB 2.400 65.608 63.200 0.013 0.000 1.105 17 S HN 0.031 nan 8.310 nan 0.000 0.472 18 P HA 0.457 nan 4.420 nan 0.000 0.274 18 P C 0.833 178.142 177.300 0.014 0.000 1.256 18 P CA 0.595 63.704 63.100 0.014 0.000 0.795 18 P CB 0.162 31.848 31.700 -0.023 0.000 1.038 19 G N -1.120 107.673 108.800 -0.011 0.000 2.132 19 G HA2 -0.153 3.823 3.960 0.026 0.000 0.234 19 G HA3 -0.153 3.823 3.960 0.026 0.000 0.234 19 G C 0.197 175.118 174.900 0.035 0.000 0.989 19 G CA 0.347 45.441 45.100 -0.009 0.000 0.676 19 G HN 0.941 nan 8.290 nan 0.000 0.522 20 T N -2.773 111.821 114.554 0.067 0.000 2.940 20 T HA 0.780 5.146 4.350 0.026 0.000 0.288 20 T C 0.963 175.715 174.700 0.088 0.000 1.045 20 T CA 0.559 62.711 62.100 0.087 0.000 1.018 20 T CB 1.986 70.928 68.868 0.122 0.000 1.151 20 T HN 1.213 nan 8.240 nan 0.000 0.529 21 S N -1.291 114.451 115.700 0.069 0.000 2.847 21 S HA 0.293 4.779 4.470 0.026 0.000 0.254 21 S C 0.051 174.656 174.600 0.009 0.000 1.039 21 S CA -0.516 57.717 58.200 0.056 0.000 1.113 21 S CB -0.006 63.227 63.200 0.056 0.000 1.092 21 S HN 0.782 nan 8.310 nan 0.000 0.620 22 T N 2.778 117.296 114.554 -0.060 0.000 2.797 22 T HA 0.454 4.820 4.350 0.026 0.000 0.279 22 T C -1.581 172.891 174.700 -0.381 0.000 0.991 22 T CA -0.319 61.641 62.100 -0.233 0.000 0.979 22 T CB 1.028 69.693 68.868 -0.339 0.000 0.943 22 T HN 0.309 nan 8.240 nan 0.000 0.444 23 Y N 3.781 123.856 120.300 -0.374 0.000 2.341 23 Y HA 0.472 5.037 4.550 0.025 0.000 0.340 23 Y C -1.387 174.380 175.900 -0.221 0.000 0.997 23 Y CA -2.065 55.893 58.100 -0.237 0.000 1.149 23 Y CB 0.163 38.577 38.460 -0.077 0.000 1.171 23 Y HN 0.588 nan 8.280 nan 0.000 0.494 24 Y N 7.466 127.790 120.300 0.039 0.000 2.352 24 Y HA 0.507 5.075 4.550 0.029 0.000 0.339 24 Y C -0.949 174.739 175.900 -0.353 0.000 0.992 24 Y CA -0.889 57.161 58.100 -0.082 0.000 1.100 24 Y CB 1.094 39.685 38.460 0.218 0.000 1.192 24 Y HN 0.558 nan 8.280 nan 0.000 0.458 25 Y N -0.744 119.136 120.300 -0.701 0.000 2.592 25 Y HA 0.337 4.901 4.550 0.024 0.000 0.334 25 Y C -1.293 173.940 175.900 -1.111 0.000 1.136 25 Y CA -1.834 55.641 58.100 -1.041 0.000 1.042 25 Y CB 0.889 38.775 38.460 -0.957 0.000 1.325 25 Y HN 0.545 nan 8.280 nan 0.000 0.457 26 D N 2.745 122.687 120.400 -0.763 0.000 2.424 26 D HA -0.013 4.643 4.640 0.026 0.000 0.244 26 D C 0.698 176.971 176.300 -0.046 0.000 1.134 26 D CA 0.249 54.047 54.000 -0.337 0.000 0.881 26 D CB 1.169 41.940 40.800 -0.049 0.000 1.191 26 D HN 0.803 nan 8.370 nan 0.000 0.445 27 E N 2.109 122.248 120.200 -0.102 0.000 2.267 27 E HA -0.191 4.175 4.350 0.026 0.000 0.197 27 E C 1.845 178.487 176.600 0.069 0.000 0.998 27 E CA 0.705 57.092 56.400 -0.022 0.000 0.830 27 E CB -0.473 29.200 29.700 -0.046 0.000 0.751 27 E HN 0.546 nan 8.360 nan 0.000 0.491 28 S N 1.543 117.263 115.700 0.034 0.000 2.383 28 S HA -0.039 4.447 4.470 0.026 0.000 0.229 28 S C 1.646 176.278 174.600 0.054 0.000 1.030 28 S CA 1.210 59.417 58.200 0.011 0.000 1.002 28 S CB -0.488 62.678 63.200 -0.056 0.000 0.829 28 S HN 0.517 nan 8.310 nan 0.000 0.467 29 A N 0.455 123.368 122.820 0.156 0.000 2.783 29 A HA 0.114 4.450 4.320 0.026 0.000 0.292 29 A C 1.655 179.310 177.584 0.118 0.000 1.495 29 A CA 1.121 53.286 52.037 0.213 0.000 0.787 29 A CB -2.356 16.743 19.000 0.165 0.000 1.017 29 A HN 2.349 nan 8.150 nan 0.000 0.516 30 G N -2.147 106.698 108.800 0.076 0.000 2.148 30 G HA2 -0.261 3.715 3.960 0.026 0.000 0.254 30 G HA3 -0.261 3.715 3.960 0.026 0.000 0.254 30 G C 0.097 174.991 174.900 -0.011 0.000 0.981 30 G CA 1.360 46.477 45.100 0.028 0.000 0.670 30 G HN 1.997 nan 8.290 nan 0.000 0.528 31 Q N -0.328 119.466 119.800 -0.010 0.000 2.286 31 Q HA 0.406 4.762 4.340 0.026 0.000 0.290 31 Q C 1.621 177.605 176.000 -0.027 0.000 1.049 31 Q CA 1.749 57.541 55.803 -0.019 0.000 0.923 31 Q CB -0.004 28.727 28.738 -0.011 0.000 1.183 31 Q HN 1.689 nan 8.270 nan 0.000 0.383 32 G N 2.287 111.070 108.800 -0.027 0.000 2.176 32 G HA2 -0.298 3.677 3.960 0.026 0.000 0.253 32 G HA3 -0.298 3.677 3.960 0.026 0.000 0.253 32 G C 0.029 174.919 174.900 -0.017 0.000 0.979 32 G CA 0.333 45.421 45.100 -0.019 0.000 0.641 32 G HN 1.006 nan 8.290 nan 0.000 0.530 33 S N -1.206 114.477 115.700 -0.029 0.000 2.722 33 S HA 0.811 5.297 4.470 0.026 0.000 0.292 33 S C 0.030 174.594 174.600 -0.059 0.000 1.135 33 S CA -0.116 58.071 58.200 -0.023 0.000 1.003 33 S CB 2.619 65.808 63.200 -0.019 0.000 1.067 33 S HN 1.012 nan 8.310 nan 0.000 0.546 34 c N 0.866 119.440 118.600 -0.043 0.000 2.797 34 c HA 0.791 5.376 4.570 0.026 0.000 0.306 34 c C -0.757 173.279 174.090 -0.090 0.000 1.207 34 c CA -0.668 55.569 56.329 -0.153 0.000 1.507 34 c CB 1.188 43.688 42.510 -0.017 0.000 2.028 34 c HN 0.769 nan 8.230 nan 0.000 0.475 35 V N 2.181 121.963 119.914 -0.220 0.000 2.483 35 V HA 0.370 4.506 4.120 0.026 0.000 0.297 35 V C -1.213 174.821 176.094 -0.101 0.000 1.027 35 V CA -0.544 61.715 62.300 -0.069 0.000 0.855 35 V CB 1.142 32.926 31.823 -0.066 0.000 0.995 35 V HN 0.799 nan 8.190 nan 0.000 0.424 36 Y N 3.077 123.425 120.300 0.079 0.000 2.316 36 Y HA 0.480 5.046 4.550 0.026 0.000 0.331 36 Y C 0.331 176.267 175.900 0.059 0.000 1.083 36 Y CA -0.382 57.796 58.100 0.130 0.000 1.206 36 Y CB 1.586 40.150 38.460 0.173 0.000 1.195 36 Y HN 0.384 nan 8.280 nan 0.000 0.497 37 V N 6.338 126.346 119.914 0.157 0.000 2.311 37 V HA 0.292 4.428 4.120 0.026 0.000 0.275 37 V C -0.106 176.044 176.094 0.095 0.000 1.022 37 V CA -0.748 61.597 62.300 0.075 0.000 0.830 37 V CB 0.596 32.405 31.823 -0.024 0.000 1.012 37 V HN 0.580 nan 8.190 nan 0.000 0.452 38 I N 5.203 125.836 120.570 0.105 0.000 2.307 38 I HA 0.501 4.687 4.170 0.026 0.000 0.287 38 I C 0.160 176.315 176.117 0.062 0.000 1.054 38 I CA 0.421 61.784 61.300 0.106 0.000 1.218 38 I CB 0.574 38.645 38.000 0.119 0.000 1.398 38 I HN 0.672 nan 8.210 nan 0.000 0.475 39 D N 2.438 122.851 120.400 0.021 0.000 4.359 39 D HA 0.036 4.692 4.640 0.026 0.000 0.344 39 D C 0.688 176.927 176.300 -0.101 0.000 1.642 39 D CA 0.068 54.025 54.000 -0.071 0.000 0.981 39 D CB 1.075 41.739 40.800 -0.227 0.000 1.479 39 D HN 0.364 nan 8.370 nan 0.000 0.647 40 T N -0.695 113.694 114.554 -0.275 0.000 3.169 40 T HA 0.510 4.876 4.350 0.026 0.000 0.250 40 T C 0.981 175.582 174.700 -0.164 0.000 1.111 40 T CA 1.023 63.004 62.100 -0.197 0.000 1.010 40 T CB 0.056 68.793 68.868 -0.219 0.000 0.984 40 T HN 0.844 nan 8.240 nan 0.000 0.537 41 G N 0.778 109.491 108.800 -0.145 0.000 2.498 41 G HA2 0.132 4.108 3.960 0.026 0.000 0.651 41 G HA3 0.132 4.108 3.960 0.026 0.000 0.651 41 G C -1.339 173.474 174.900 -0.144 0.000 1.284 41 G CA -0.697 44.335 45.100 -0.114 0.000 0.950 41 G HN 0.553 nan 8.290 nan 0.000 0.511 42 I N -0.097 120.396 120.570 -0.128 0.000 2.569 42 I HA 0.343 4.529 4.170 0.026 0.000 0.290 42 I C 0.109 176.175 176.117 -0.086 0.000 1.088 42 I CA -0.634 60.576 61.300 -0.151 0.000 1.047 42 I CB 2.312 40.143 38.000 -0.281 0.000 1.237 42 I HN 0.687 nan 8.210 nan 0.000 0.421 43 E N 4.904 125.113 120.200 0.015 0.000 1.791 43 E HA 0.224 4.590 4.350 0.026 0.000 0.263 43 E C 0.983 177.698 176.600 0.192 0.000 1.213 43 E CA -0.042 56.416 56.400 0.098 0.000 0.991 43 E CB 0.785 30.572 29.700 0.145 0.000 1.068 43 E HN 0.797 nan 8.360 nan 0.000 0.417 44 A N 3.036 125.890 122.820 0.058 0.000 2.019 44 A HA -0.177 4.159 4.320 0.026 0.000 0.219 44 A C 2.089 179.787 177.584 0.191 0.000 1.164 44 A CA 1.556 53.623 52.037 0.049 0.000 0.644 44 A CB -0.299 18.684 19.000 -0.027 0.000 0.805 44 A HN 0.635 nan 8.150 nan 0.000 0.449 45 S N -1.183 114.612 115.700 0.159 0.000 2.561 45 S HA -0.056 4.430 4.470 0.026 0.000 0.225 45 S C 0.633 175.331 174.600 0.165 0.000 0.977 45 S CA 0.127 58.404 58.200 0.128 0.000 0.926 45 S CB -0.806 62.431 63.200 0.063 0.000 0.769 45 S HN 0.691 nan 8.310 nan 0.000 0.533 46 H N 3.171 122.346 119.070 0.174 0.000 3.070 46 H HA 0.148 4.719 4.556 0.026 0.000 0.313 46 H C -1.675 173.654 175.328 0.003 0.000 0.997 46 H CA -1.211 54.876 56.048 0.066 0.000 1.438 46 H CB 0.767 30.520 29.762 -0.014 0.000 1.455 46 H HN 0.059 nan 8.280 nan 0.000 0.575 47 P HA -0.213 nan 4.420 nan 0.000 0.218 47 P C 1.060 178.419 177.300 0.098 0.000 1.146 47 P CA 1.141 64.300 63.100 0.099 0.000 0.813 47 P CB 0.282 32.001 31.700 0.031 0.000 0.778 48 E N -1.747 118.534 120.200 0.135 0.000 2.265 48 E HA -0.120 4.246 4.350 0.026 0.000 0.196 48 E C 1.341 177.764 176.600 -0.296 0.000 0.996 48 E CA 0.964 57.241 56.400 -0.205 0.000 0.832 48 E CB -0.405 28.997 29.700 -0.498 0.000 0.756 48 E HN 0.375 nan 8.360 nan 0.000 0.491 49 F N 0.502 120.470 119.950 0.030 0.000 2.754 49 F HA 0.100 4.644 4.527 0.029 0.000 0.297 49 F C 0.819 176.610 175.800 -0.016 0.000 1.122 49 F CA 0.159 58.147 58.000 -0.020 0.000 1.400 49 F CB -0.000 38.986 39.000 -0.023 0.000 1.117 49 F HN -0.086 nan 8.300 nan 0.000 0.587 50 E N -0.382 119.905 120.200 0.144 0.000 2.586 50 E HA -0.268 4.097 4.350 0.026 0.000 0.259 50 E C 1.462 178.107 176.600 0.075 0.000 1.107 50 E CA 0.281 56.730 56.400 0.081 0.000 0.754 50 E CB -1.838 27.889 29.700 0.046 0.000 1.335 50 E HN 0.601 nan 8.360 nan 0.000 0.411 51 G N -0.175 108.683 108.800 0.096 0.000 2.184 51 G HA2 -0.415 3.561 3.960 0.026 0.000 0.264 51 G HA3 -0.415 3.561 3.960 0.026 0.000 0.264 51 G C 0.733 175.649 174.900 0.026 0.000 0.975 51 G CA 0.627 45.761 45.100 0.057 0.000 0.642 51 G HN 0.390 nan 8.290 nan 0.000 0.536 52 R N 0.244 120.759 120.500 0.025 0.000 2.310 52 R HA 0.510 4.866 4.340 0.026 0.000 0.202 52 R C 1.294 177.505 176.300 -0.147 0.000 0.933 52 R CA 0.736 56.806 56.100 -0.050 0.000 1.054 52 R CB 0.331 30.606 30.300 -0.042 0.000 0.985 52 R HN 0.560 nan 8.270 nan 0.000 0.489 53 A N 0.970 123.703 122.820 -0.146 0.000 2.325 53 A HA 0.515 4.851 4.320 0.026 0.000 0.333 53 A C -0.700 176.793 177.584 -0.152 0.000 1.155 53 A CA -0.367 51.492 52.037 -0.297 0.000 0.814 53 A CB 1.233 19.837 19.000 -0.659 0.000 1.206 53 A HN 0.103 nan 8.150 nan 0.000 0.482 54 Q N 0.977 120.711 119.800 -0.111 0.000 2.353 54 Q HA 0.339 4.695 4.340 0.026 0.000 0.275 54 Q C -1.373 174.635 176.000 0.013 0.000 1.029 54 Q CA -0.909 54.891 55.803 -0.005 0.000 0.848 54 Q CB 2.061 30.855 28.738 0.094 0.000 1.390 54 Q HN 0.718 nan 8.270 nan 0.000 0.401 55 M N 2.309 121.905 119.600 -0.006 0.000 2.185 55 M HA 0.113 4.609 4.480 0.026 0.000 0.357 55 M C 0.760 177.067 176.300 0.013 0.000 1.260 55 M CA 0.218 55.514 55.300 -0.006 0.000 1.124 55 M CB 0.886 33.465 32.600 -0.034 0.000 1.600 55 M HN 0.712 nan 8.290 nan 0.000 0.467 56 V N 0.303 120.235 119.914 0.029 0.000 3.612 56 V HA 0.430 4.565 4.120 0.026 0.000 0.268 56 V C 0.157 176.204 176.094 -0.078 0.000 1.365 56 V CA 0.216 62.539 62.300 0.038 0.000 1.044 56 V CB 0.275 32.174 31.823 0.127 0.000 0.820 56 V HN 0.804 nan 8.190 nan 0.000 0.444 57 K N -0.047 120.223 120.400 -0.216 0.000 2.572 57 K HA 0.659 4.995 4.320 0.026 0.000 0.263 57 K C -1.080 175.279 176.600 -0.402 0.000 0.932 57 K CA 0.430 56.406 56.287 -0.518 0.000 0.838 57 K CB 2.126 33.912 32.500 -1.191 0.000 1.366 57 K HN 0.239 nan 8.250 nan 0.000 0.425 58 T N 2.300 116.563 114.554 -0.486 0.000 2.900 58 T HA 0.505 4.871 4.350 0.026 0.000 0.303 58 T C -0.969 173.348 174.700 -0.639 0.000 1.142 58 T CA -0.296 61.596 62.100 -0.347 0.000 1.007 58 T CB 0.554 69.340 68.868 -0.136 0.000 1.156 58 T HN 0.487 nan 8.240 nan 0.000 0.490 59 Y N 1.353 121.470 120.300 -0.304 0.000 2.584 59 Y HA 0.442 5.008 4.550 0.026 0.000 0.254 59 Y C -0.334 175.021 175.900 -0.908 0.000 1.177 59 Y CA -0.541 57.212 58.100 -0.578 0.000 1.216 59 Y CB 0.370 38.440 38.460 -0.649 0.000 1.172 59 Y HN 0.509 nan 8.280 nan 0.000 0.529 60 Y N -3.249 116.884 120.300 -0.278 0.000 2.753 60 Y HA 0.243 4.809 4.550 0.027 0.000 0.324 60 Y C 0.553 176.123 175.900 -0.550 0.000 1.147 60 Y CA -1.849 55.871 58.100 -0.633 0.000 1.173 60 Y CB 0.197 38.366 38.460 -0.486 0.000 1.361 60 Y HN -0.094 nan 8.280 nan 0.000 0.545 61 Y N -0.992 119.408 120.300 0.167 0.000 2.509 61 Y HA 0.086 4.652 4.550 0.026 0.000 0.293 61 Y C 1.117 177.043 175.900 0.043 0.000 1.133 61 Y CA 0.688 58.830 58.100 0.069 0.000 1.283 61 Y CB 0.085 38.581 38.460 0.061 0.000 1.001 61 Y HN 0.279 nan 8.280 nan 0.000 0.555 62 S N -0.811 114.950 115.700 0.101 0.000 2.588 62 S HA 0.355 4.841 4.470 0.026 0.000 0.275 62 S C 0.635 175.242 174.600 0.011 0.000 1.130 62 S CA -0.301 57.930 58.200 0.052 0.000 0.855 62 S CB 1.229 64.465 63.200 0.060 0.000 1.116 62 S HN 0.145 nan 8.310 nan 0.000 0.472 63 S N 0.793 116.485 115.700 -0.013 0.000 2.575 63 S HA 0.115 4.601 4.470 0.026 0.000 0.215 63 S C 0.733 175.312 174.600 -0.034 0.000 0.966 63 S CA -0.085 58.096 58.200 -0.032 0.000 0.911 63 S CB -0.401 62.769 63.200 -0.050 0.000 0.780 63 S HN 0.914 nan 8.310 nan 0.000 0.514 64 R N 1.243 121.728 120.500 -0.025 0.000 2.537 64 R HA 0.287 4.643 4.340 0.026 0.000 0.280 64 R C -0.614 175.649 176.300 -0.062 0.000 1.058 64 R CA -0.179 55.900 56.100 -0.035 0.000 1.057 64 R CB -0.843 29.445 30.300 -0.020 0.000 0.973 64 R HN 0.349 nan 8.270 nan 0.000 0.438 65 D N 1.589 121.939 120.400 -0.083 0.000 2.374 65 D HA 0.216 4.872 4.640 0.026 0.000 0.240 65 D C 1.084 177.306 176.300 -0.130 0.000 1.229 65 D CA 0.229 54.151 54.000 -0.129 0.000 0.895 65 D CB 0.540 41.241 40.800 -0.165 0.000 1.046 65 D HN 0.799 nan 8.370 nan 0.000 0.498 66 G N 3.577 112.308 108.800 -0.114 0.000 3.233 66 G HA2 -0.128 3.848 3.960 0.026 0.000 0.227 66 G HA3 -0.128 3.848 3.960 0.026 0.000 0.227 66 G C 1.060 175.902 174.900 -0.098 0.000 1.175 66 G CA -0.280 44.768 45.100 -0.087 0.000 0.781 66 G HN 0.493 nan 8.290 nan 0.000 0.542 67 N N -0.063 118.541 118.700 -0.159 0.000 2.684 67 N HA 0.155 4.911 4.740 0.026 0.000 0.220 67 N C 1.707 176.985 175.510 -0.387 0.000 1.037 67 N CA 1.577 54.543 53.050 -0.141 0.000 0.975 67 N CB 0.567 39.014 38.487 -0.066 0.000 1.426 67 N HN 0.295 nan 8.380 nan 0.000 0.450 68 G N 0.197 108.604 108.800 -0.655 0.000 2.352 68 G HA2 -0.275 3.701 3.960 0.026 0.000 0.204 68 G HA3 -0.275 3.701 3.960 0.026 0.000 0.204 68 G C 0.907 175.187 174.900 -1.034 0.000 1.004 68 G CA 0.811 45.027 45.100 -1.473 0.000 0.648 68 G HN 0.661 nan 8.290 nan 0.000 0.491 69 H N 0.702 119.456 119.070 -0.526 0.000 2.387 69 H HA 0.213 4.784 4.556 0.026 0.000 0.299 69 H C 2.502 177.801 175.328 -0.049 0.000 1.090 69 H CA 2.442 58.413 56.048 -0.128 0.000 1.332 69 H CB -0.704 29.058 29.762 0.001 0.000 1.386 69 H HN 0.506 nan 8.280 nan 0.000 0.516 70 G N -0.384 108.070 108.800 -0.578 0.000 2.422 70 G HA2 -0.262 3.714 3.960 0.026 0.000 0.218 70 G HA3 -0.262 3.714 3.960 0.026 0.000 0.218 70 G C 1.709 176.509 174.900 -0.166 0.000 1.146 70 G CA 1.190 46.056 45.100 -0.390 0.000 0.769 70 G HN 0.519 nan 8.290 nan 0.000 0.547 71 T N -0.370 114.091 114.554 -0.155 0.000 2.821 71 T HA -0.099 4.267 4.350 0.026 0.000 0.267 71 T C 2.012 176.772 174.700 0.100 0.000 1.046 71 T CA 1.161 63.257 62.100 -0.007 0.000 1.139 71 T CB -0.345 68.493 68.868 -0.050 0.000 0.871 71 T HN 0.389 nan 8.240 nan 0.000 0.454 72 H N 0.263 119.340 119.070 0.011 0.000 2.321 72 H HA -0.083 4.487 4.556 0.024 0.000 0.300 72 H C 2.391 177.757 175.328 0.063 0.000 1.087 72 H CA 1.595 57.715 56.048 0.120 0.000 1.319 72 H CB -0.455 29.497 29.762 0.316 0.000 1.379 72 H HN 0.345 nan 8.280 nan 0.000 0.501 73 C N 0.925 120.341 119.300 0.194 0.000 2.413 73 C HA -0.099 4.377 4.460 0.026 0.000 0.276 73 C C 3.234 178.234 174.990 0.016 0.000 1.236 73 C CA 1.042 60.121 59.018 0.102 0.000 1.735 73 C CB -1.270 26.522 27.740 0.087 0.000 2.031 73 C HN 0.698 nan 8.230 nan 0.000 0.474 74 A N 0.758 123.587 122.820 0.014 0.000 1.940 74 A HA 0.024 4.360 4.320 0.026 0.000 0.219 74 A C 2.394 180.066 177.584 0.148 0.000 1.176 74 A CA 2.124 54.160 52.037 -0.001 0.000 0.631 74 A CB -1.198 17.713 19.000 -0.150 0.000 0.814 74 A HN 0.577 nan 8.150 nan 0.000 0.446 75 G N -1.288 107.618 108.800 0.177 0.000 2.422 75 G HA2 -0.136 3.840 3.960 0.026 0.000 0.218 75 G HA3 -0.136 3.840 3.960 0.026 0.000 0.218 75 G C 1.532 176.386 174.900 -0.077 0.000 1.146 75 G CA 1.594 46.722 45.100 0.047 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 T N 0.696 115.151 114.554 -0.165 0.000 2.904 76 T HA -0.042 4.324 4.350 0.026 0.000 0.267 76 T C 2.564 177.108 174.700 -0.260 0.000 1.059 76 T CA 0.969 62.894 62.100 -0.292 0.000 1.137 76 T CB -0.065 68.570 68.868 -0.388 0.000 0.879 76 T HN 0.079 nan 8.240 nan 0.000 0.467 77 V N 0.697 120.525 119.914 -0.143 0.000 2.270 77 V HA 0.049 4.185 4.120 0.026 0.000 0.245 77 V C 2.264 178.302 176.094 -0.093 0.000 1.043 77 V CA 1.979 64.214 62.300 -0.108 0.000 1.014 77 V CB -0.580 31.202 31.823 -0.069 0.000 0.645 77 V HN 0.606 nan 8.190 nan 0.000 0.447 78 G N -0.672 108.103 108.800 -0.041 0.000 4.750 78 G HA2 0.178 4.154 3.960 0.026 0.000 0.266 78 G HA3 0.178 4.154 3.960 0.026 0.000 0.266 78 G C 0.239 175.164 174.900 0.043 0.000 1.000 78 G CA 0.571 45.659 45.100 -0.020 0.000 0.776 78 G HN 0.530 nan 8.290 nan 0.000 0.357 79 S N -0.249 115.472 115.700 0.035 0.000 2.593 79 S HA 0.260 4.746 4.470 0.026 0.000 0.269 79 S C 1.522 176.044 174.600 -0.130 0.000 1.334 79 S CA -0.078 58.078 58.200 -0.074 0.000 1.015 79 S CB 2.027 65.081 63.200 -0.243 0.000 0.912 79 S HN 0.372 nan 8.310 nan 0.000 0.541 80 R N 0.881 121.292 120.500 -0.149 0.000 2.091 80 R HA -0.124 4.232 4.340 0.026 0.000 0.238 80 R C 1.496 177.658 176.300 -0.230 0.000 1.136 80 R CA 2.136 58.148 56.100 -0.147 0.000 0.959 80 R CB -1.014 29.220 30.300 -0.111 0.000 0.856 80 R HN 0.817 nan 8.270 nan 0.000 0.437 81 T N -0.830 113.483 114.554 -0.402 0.000 3.010 81 T HA 0.031 4.397 4.350 0.026 0.000 0.252 81 T C 0.661 174.938 174.700 -0.706 0.000 1.047 81 T CA 0.766 62.474 62.100 -0.652 0.000 1.140 81 T CB -0.008 68.212 68.868 -1.080 0.000 0.885 81 T HN 0.307 nan 8.240 nan 0.000 0.464 82 Y N 1.170 121.355 120.300 -0.192 0.000 2.458 82 Y HA 0.522 5.084 4.550 0.020 0.000 0.256 82 Y C 1.393 177.122 175.900 -0.284 0.000 1.159 82 Y CA -1.225 56.734 58.100 -0.236 0.000 1.261 82 Y CB 0.096 38.397 38.460 -0.266 0.000 1.119 82 Y HN 0.120 nan 8.280 nan 0.000 0.524 83 G N -0.476 108.218 108.800 -0.177 0.000 2.412 83 G HA2 0.409 4.385 3.960 0.026 0.000 0.318 83 G HA3 0.409 4.385 3.960 0.026 0.000 0.318 83 G C 0.567 175.313 174.900 -0.257 0.000 1.146 83 G CA -0.387 44.593 45.100 -0.200 0.000 0.882 83 G HN 0.009 nan 8.290 nan 0.000 0.501 84 V N 1.376 121.129 119.914 -0.268 0.000 2.323 84 V HA 0.080 4.216 4.120 0.026 0.000 0.244 84 V C 1.903 177.914 176.094 -0.137 0.000 1.041 84 V CA 2.016 64.171 62.300 -0.241 0.000 1.025 84 V CB -0.364 31.340 31.823 -0.199 0.000 0.656 84 V HN 0.820 nan 8.190 nan 0.000 0.451 85 A N -0.282 122.480 122.820 -0.098 0.000 2.654 85 A HA 0.413 4.749 4.320 0.026 0.000 0.345 85 A C 0.829 178.377 177.584 -0.060 0.000 1.368 85 A CA -0.451 51.569 52.037 -0.028 0.000 0.895 85 A CB 0.146 19.163 19.000 0.028 0.000 1.143 85 A HN 0.390 nan 8.150 nan 0.000 0.490 86 K N 0.315 120.653 120.400 -0.103 0.000 2.525 86 K HA -0.011 4.325 4.320 0.026 0.000 0.192 86 K C 0.407 176.987 176.600 -0.034 0.000 1.029 86 K CA 0.842 57.075 56.287 -0.090 0.000 1.029 86 K CB 0.163 32.580 32.500 -0.139 0.000 0.814 86 K HN 0.385 nan 8.250 nan 0.000 0.503 87 K N -0.295 120.095 120.400 -0.017 0.000 2.447 87 K HA 0.084 4.420 4.320 0.026 0.000 0.205 87 K C 0.031 176.608 176.600 -0.038 0.000 1.059 87 K CA -0.022 56.257 56.287 -0.014 0.000 1.065 87 K CB 1.318 33.822 32.500 0.007 0.000 0.885 87 K HN -0.100 nan 8.250 nan 0.000 0.545 88 T N 1.098 115.619 114.554 -0.054 0.000 2.860 88 T HA 0.091 4.457 4.350 0.026 0.000 0.299 88 T C -0.224 174.374 174.700 -0.170 0.000 1.045 88 T CA -0.200 61.840 62.100 -0.099 0.000 1.071 88 T CB 0.466 69.277 68.868 -0.095 0.000 0.985 88 T HN -0.003 nan 8.240 nan 0.000 0.537 89 Q N 2.481 122.119 119.800 -0.270 0.000 2.243 89 Q HA 0.429 4.785 4.340 0.026 0.000 0.252 89 Q C -0.675 174.893 176.000 -0.721 0.000 0.909 89 Q CA -0.231 55.291 55.803 -0.470 0.000 0.922 89 Q CB 1.516 29.935 28.738 -0.531 0.000 1.215 89 Q HN 0.551 nan 8.270 nan 0.000 0.427 90 L N 3.143 123.935 121.223 -0.718 0.000 2.313 90 L HA 0.498 4.854 4.340 0.026 0.000 0.283 90 L C -0.895 175.555 176.870 -0.701 0.000 1.013 90 L CA -0.579 53.870 54.840 -0.652 0.000 0.816 90 L CB 0.798 42.576 42.059 -0.469 0.000 1.236 90 L HN 0.393 nan 8.230 nan 0.000 0.419 91 F N 0.985 120.736 119.950 -0.331 0.000 2.477 91 F HA 0.568 5.112 4.527 0.028 0.000 0.335 91 F C 0.781 176.491 175.800 -0.150 0.000 1.130 91 F CA -1.164 56.647 58.000 -0.316 0.000 0.948 91 F CB 1.815 40.425 39.000 -0.651 0.000 1.154 91 F HN 0.371 nan 8.300 nan 0.000 0.439 92 G N 2.032 110.880 108.800 0.080 0.000 2.338 92 G HA2 0.543 4.518 3.960 0.026 0.000 0.298 92 G HA3 0.543 4.518 3.960 0.026 0.000 0.298 92 G C -1.349 173.609 174.900 0.096 0.000 1.140 92 G CA -0.538 44.587 45.100 0.042 0.000 0.860 92 G HN 0.447 nan 8.290 nan 0.000 0.470 93 V N 2.801 122.784 119.914 0.115 0.000 2.380 93 V HA 0.308 4.444 4.120 0.026 0.000 0.286 93 V C 0.184 176.327 176.094 0.082 0.000 1.015 93 V CA -0.981 61.375 62.300 0.094 0.000 0.834 93 V CB 1.493 33.438 31.823 0.204 0.000 1.009 93 V HN 0.792 nan 8.190 nan 0.000 0.428 94 K N 3.899 124.335 120.400 0.060 0.000 2.183 94 K HA 0.304 4.640 4.320 0.026 0.000 0.272 94 K C 0.776 177.566 176.600 0.317 0.000 1.113 94 K CA -0.209 56.150 56.287 0.121 0.000 0.949 94 K CB 0.940 33.488 32.500 0.080 0.000 1.365 94 K HN 0.671 nan 8.250 nan 0.000 0.420 95 V N 2.261 122.335 119.914 0.266 0.000 3.590 95 V HA 0.245 4.380 4.120 0.026 0.000 0.265 95 V C 0.301 176.597 176.094 0.337 0.000 1.239 95 V CA -0.072 62.397 62.300 0.281 0.000 1.117 95 V CB -0.355 31.525 31.823 0.095 0.000 0.818 95 V HN 0.431 nan 8.190 nan 0.000 0.451 96 L N 2.427 123.763 121.223 0.188 0.000 2.329 96 L HA 0.570 4.926 4.340 0.026 0.000 0.279 96 L C -0.101 176.575 176.870 -0.324 0.000 1.014 96 L CA -0.846 54.009 54.840 0.025 0.000 0.814 96 L CB 1.647 43.745 42.059 0.066 0.000 1.257 96 L HN 0.296 nan 8.230 nan 0.000 0.424 97 D N -0.132 119.940 120.400 -0.547 0.000 2.414 97 D HA -0.013 4.643 4.640 0.026 0.000 0.259 97 D C 0.317 176.419 176.300 -0.329 0.000 1.269 97 D CA -0.399 53.140 54.000 -0.769 0.000 1.028 97 D CB 0.619 41.050 40.800 -0.615 0.000 1.093 97 D HN 0.367 nan 8.370 nan 0.000 0.545 98 D N -1.395 118.857 120.400 -0.247 0.000 2.371 98 D HA -0.070 4.586 4.640 0.026 0.000 0.221 98 D C 0.631 176.892 176.300 -0.064 0.000 0.986 98 D CA 0.583 54.508 54.000 -0.125 0.000 0.899 98 D CB -0.438 40.309 40.800 -0.087 0.000 0.902 98 D HN 0.459 nan 8.370 nan 0.000 0.530 99 N N -0.516 118.144 118.700 -0.067 0.000 2.336 99 N HA 0.121 4.877 4.740 0.026 0.000 0.189 99 N C 1.088 176.585 175.510 -0.023 0.000 1.113 99 N CA 0.310 53.342 53.050 -0.031 0.000 0.858 99 N CB 0.775 39.246 38.487 -0.027 0.000 0.970 99 N HN 0.089 nan 8.380 nan 0.000 0.471 100 G N 0.317 109.105 108.800 -0.019 0.000 2.143 100 G HA2 -0.255 3.721 3.960 0.026 0.000 0.249 100 G HA3 -0.255 3.721 3.960 0.026 0.000 0.249 100 G C -0.109 174.788 174.900 -0.004 0.000 0.981 100 G CA 0.022 45.136 45.100 0.023 0.000 0.665 100 G HN 0.296 nan 8.290 nan 0.000 0.528 101 S N -0.610 115.073 115.700 -0.029 0.000 2.593 101 S HA 0.864 5.349 4.470 0.026 0.000 0.297 101 S C 0.360 174.965 174.600 0.008 0.000 1.112 101 S CA 0.035 58.223 58.200 -0.020 0.000 1.043 101 S CB 2.122 65.307 63.200 -0.024 0.000 1.054 101 S HN 1.640 nan 8.310 nan 0.000 0.516 102 G N 1.105 109.918 108.800 0.021 0.000 2.768 102 G HA2 0.502 4.478 3.960 0.026 0.000 0.297 102 G HA3 0.502 4.478 3.960 0.026 0.000 0.297 102 G C -1.869 173.035 174.900 0.005 0.000 1.430 102 G CA -0.937 44.209 45.100 0.077 0.000 1.030 102 G HN 0.515 nan 8.290 nan 0.000 0.553 103 Q N 0.984 120.793 119.800 0.015 0.000 2.364 103 Q HA 0.240 4.596 4.340 0.026 0.000 0.267 103 Q C 0.518 176.537 176.000 0.031 0.000 0.999 103 Q CA -0.511 55.277 55.803 -0.025 0.000 0.886 103 Q CB 0.997 29.728 28.738 -0.012 0.000 1.243 103 Q HN 0.565 nan 8.270 nan 0.000 0.415 104 Y N 0.784 121.062 120.300 -0.037 0.000 2.207 104 Y HA -0.260 4.306 4.550 0.026 0.000 0.287 104 Y C 2.435 178.284 175.900 -0.084 0.000 1.156 104 Y CA 1.476 59.544 58.100 -0.054 0.000 1.182 104 Y CB -0.554 37.877 38.460 -0.048 0.000 0.979 104 Y HN 0.780 nan 8.280 nan 0.000 0.521 105 S N -1.084 114.660 115.700 0.073 0.000 2.382 105 S HA -0.173 4.313 4.470 0.026 0.000 0.228 105 S C 2.103 176.627 174.600 -0.126 0.000 1.027 105 S CA 1.894 60.078 58.200 -0.027 0.000 0.991 105 S CB -0.337 62.844 63.200 -0.031 0.000 0.823 105 S HN 0.529 nan 8.310 nan 0.000 0.469 106 T N 2.103 116.556 114.554 -0.169 0.000 2.812 106 T HA 0.103 4.469 4.350 0.026 0.000 0.264 106 T C 1.696 176.164 174.700 -0.386 0.000 1.042 106 T CA 1.304 63.166 62.100 -0.397 0.000 1.140 106 T CB -0.289 68.366 68.868 -0.356 0.000 0.870 106 T HN 0.390 nan 8.240 nan 0.000 0.445 107 I N 0.664 121.152 120.570 -0.137 0.000 2.226 107 I HA -0.142 4.044 4.170 0.026 0.000 0.245 107 I C 2.199 178.267 176.117 -0.083 0.000 1.100 107 I CA 1.311 62.577 61.300 -0.057 0.000 1.374 107 I CB -0.385 37.666 38.000 0.085 0.000 1.057 107 I HN 0.212 nan 8.210 nan 0.000 0.413 108 I N 0.716 121.233 120.570 -0.088 0.000 2.226 108 I HA -0.300 3.886 4.170 0.026 0.000 0.245 108 I C 2.799 178.866 176.117 -0.085 0.000 1.100 108 I CA 1.371 62.618 61.300 -0.089 0.000 1.374 108 I CB -0.469 37.477 38.000 -0.090 0.000 1.057 108 I HN 0.191 nan 8.210 nan 0.000 0.413 109 A N 0.861 123.593 122.820 -0.146 0.000 1.908 109 A HA -0.161 4.175 4.320 0.026 0.000 0.218 109 A C 2.435 180.024 177.584 0.008 0.000 1.181 109 A CA 1.987 53.959 52.037 -0.109 0.000 0.627 109 A CB -1.458 17.394 19.000 -0.246 0.000 0.818 109 A HN 0.475 nan 8.150 nan 0.000 0.445 110 G N -0.867 107.876 108.800 -0.094 0.000 2.422 110 G HA2 -0.206 3.769 3.960 0.026 0.000 0.218 110 G HA3 -0.206 3.769 3.960 0.026 0.000 0.218 110 G C 1.641 176.638 174.900 0.160 0.000 1.146 110 G CA 1.146 46.328 45.100 0.137 0.000 0.769 110 G HN 0.468 nan 8.290 nan 0.000 0.547 111 M N 0.461 120.092 119.600 0.052 0.000 2.132 111 M HA -0.027 4.469 4.480 0.026 0.000 0.263 111 M C 2.031 178.333 176.300 0.003 0.000 1.065 111 M CA 1.264 56.574 55.300 0.016 0.000 1.122 111 M CB -0.284 32.304 32.600 -0.020 0.000 1.365 111 M HN 0.068 nan 8.290 nan 0.000 0.411 112 D N 0.045 120.457 120.400 0.020 0.000 2.178 112 D HA -0.138 4.518 4.640 0.026 0.000 0.202 112 D C 1.664 177.977 176.300 0.022 0.000 0.974 112 D CA 1.047 55.050 54.000 0.005 0.000 0.841 112 D CB -0.303 40.502 40.800 0.008 0.000 0.953 112 D HN 0.289 nan 8.370 nan 0.000 0.478 113 F N 1.556 121.489 119.950 -0.028 0.000 2.095 113 F HA -0.249 4.293 4.527 0.026 0.000 0.298 113 F C 2.159 177.887 175.800 -0.119 0.000 1.104 113 F CA 1.206 59.189 58.000 -0.028 0.000 1.232 113 F CB -0.224 38.808 39.000 0.054 0.000 0.987 113 F HN -0.222 nan 8.300 nan 0.000 0.475 114 V N 0.722 120.527 119.914 -0.182 0.000 2.407 114 V HA -0.293 3.843 4.120 0.026 0.000 0.248 114 V C 2.768 178.563 176.094 -0.499 0.000 1.055 114 V CA 1.684 63.648 62.300 -0.561 0.000 1.049 114 V CB -1.581 29.905 31.823 -0.562 0.000 0.662 114 V HN 0.523 nan 8.190 nan 0.000 0.455 115 A N -0.791 121.857 122.820 -0.287 0.000 1.978 115 A HA -0.235 4.101 4.320 0.026 0.000 0.220 115 A C 2.539 179.996 177.584 -0.212 0.000 1.170 115 A CA 2.348 54.261 52.037 -0.206 0.000 0.636 115 A CB -0.551 18.373 19.000 -0.126 0.000 0.810 115 A HN 0.498 nan 8.150 nan 0.000 0.448 116 S N -0.891 114.650 115.700 -0.264 0.000 2.404 116 S HA -0.112 4.374 4.470 0.026 0.000 0.223 116 S C 1.768 176.173 174.600 -0.325 0.000 1.040 116 S CA 1.244 59.294 58.200 -0.250 0.000 0.957 116 S CB -0.358 62.711 63.200 -0.218 0.000 0.826 116 S HN 0.597 nan 8.310 nan 0.000 0.491 117 D N 1.471 121.535 120.400 -0.559 0.000 2.218 117 D HA -0.155 4.501 4.640 0.026 0.000 0.204 117 D C 2.005 178.152 176.300 -0.254 0.000 0.976 117 D CA 1.382 55.044 54.000 -0.563 0.000 0.853 117 D CB -0.148 40.032 40.800 -1.034 0.000 0.939 117 D HN 0.682 nan 8.370 nan 0.000 0.481 118 K N -0.164 120.126 120.400 -0.182 0.000 2.211 118 K HA -0.157 4.179 4.320 0.026 0.000 0.204 118 K C 1.310 177.889 176.600 -0.035 0.000 1.047 118 K CA 1.521 57.809 56.287 0.002 0.000 0.935 118 K CB -0.455 32.058 32.500 0.021 0.000 0.728 118 K HN 0.174 nan 8.250 nan 0.000 0.452 119 N N 0.572 119.219 118.700 -0.088 0.000 2.550 119 N HA -0.023 4.733 4.740 0.026 0.000 0.186 119 N C 0.522 175.989 175.510 -0.072 0.000 1.110 119 N CA 0.368 53.376 53.050 -0.069 0.000 0.912 119 N CB 0.090 38.531 38.487 -0.077 0.000 0.968 119 N HN 0.261 nan 8.380 nan 0.000 0.448 120 N N 0.200 118.840 118.700 -0.099 0.000 2.203 120 N HA 0.108 4.864 4.740 0.026 0.000 0.207 120 N C -0.482 174.965 175.510 -0.105 0.000 1.130 120 N CA 0.238 53.228 53.050 -0.100 0.000 0.861 120 N CB 0.536 38.949 38.487 -0.124 0.000 1.005 120 N HN 0.101 nan 8.380 nan 0.000 0.507 121 R N 0.265 120.714 120.500 -0.084 0.000 2.854 121 R HA 0.357 4.713 4.340 0.026 0.000 0.271 121 R C -0.678 175.638 176.300 0.027 0.000 0.996 121 R CA -0.716 55.347 56.100 -0.061 0.000 0.961 121 R CB 0.487 30.711 30.300 -0.126 0.000 1.182 121 R HN -0.115 nan 8.270 nan 0.000 0.479 122 N N 0.049 118.792 118.700 0.071 0.000 2.527 122 N HA 0.241 4.997 4.740 0.026 0.000 0.236 122 N C -1.175 174.387 175.510 0.086 0.000 0.999 122 N CA -0.103 52.985 53.050 0.063 0.000 0.935 122 N CB 0.458 38.973 38.487 0.046 0.000 1.132 122 N HN 0.432 nan 8.380 nan 0.000 0.511 123 c N 4.798 123.442 118.600 0.073 0.000 3.465 123 c HA 0.279 4.865 4.570 0.026 0.000 0.193 123 c C -1.060 173.053 174.090 0.037 0.000 1.515 123 c CA -0.949 55.421 56.329 0.069 0.000 1.340 123 c CB 0.556 43.135 42.510 0.115 0.000 1.928 123 c HN 0.617 nan 8.230 nan 0.000 0.510 124 P HA -0.143 nan 4.420 nan 0.000 0.219 124 P C 1.275 178.574 177.300 -0.000 0.000 1.146 124 P CA 1.502 64.606 63.100 0.008 0.000 0.808 124 P CB 0.272 31.973 31.700 0.002 0.000 0.779 125 K N -0.647 119.751 120.400 -0.004 0.000 2.400 125 K HA 0.289 4.625 4.320 0.026 0.000 0.194 125 K C 1.336 177.930 176.600 -0.009 0.000 1.033 125 K CA 0.625 56.902 56.287 -0.017 0.000 1.021 125 K CB 0.139 32.621 32.500 -0.030 0.000 0.808 125 K HN 0.286 nan 8.250 nan 0.000 0.505 126 G N -0.127 108.680 108.800 0.011 0.000 2.340 126 G HA2 0.010 3.985 3.960 0.026 0.000 0.527 126 G HA3 0.010 3.985 3.960 0.026 0.000 0.527 126 G C -1.638 173.294 174.900 0.054 0.000 1.381 126 G CA -0.948 44.166 45.100 0.025 0.000 1.001 126 G HN -0.125 nan 8.290 nan 0.000 0.626 127 V N -0.262 119.697 119.914 0.075 0.000 2.656 127 V HA 0.801 4.937 4.120 0.026 0.000 0.307 127 V C 0.114 176.281 176.094 0.122 0.000 1.051 127 V CA -0.759 61.622 62.300 0.135 0.000 0.893 127 V CB 1.655 33.586 31.823 0.180 0.000 0.999 127 V HN 1.009 nan 8.190 nan 0.000 0.426 128 V N 2.379 122.385 119.914 0.153 0.000 2.914 128 V HA 0.947 5.083 4.120 0.026 0.000 0.314 128 V C -0.026 176.183 176.094 0.191 0.000 1.084 128 V CA -0.636 61.740 62.300 0.127 0.000 0.963 128 V CB 2.085 33.959 31.823 0.085 0.000 1.025 128 V HN 1.061 nan 8.190 nan 0.000 0.432 129 A N 1.707 124.610 122.820 0.139 0.000 2.356 129 A HA 0.804 5.140 4.320 0.026 0.000 0.310 129 A C -0.515 177.131 177.584 0.104 0.000 1.075 129 A CA -0.498 51.630 52.037 0.151 0.000 0.746 129 A CB 1.865 20.922 19.000 0.095 0.000 1.221 129 A HN 0.723 nan 8.150 nan 0.000 0.443 130 S N 1.896 117.660 115.700 0.106 0.000 2.474 130 S HA 0.620 5.106 4.470 0.026 0.000 0.321 130 S C -0.939 173.710 174.600 0.083 0.000 1.080 130 S CA -0.375 57.873 58.200 0.080 0.000 1.106 130 S CB -0.084 63.153 63.200 0.062 0.000 0.984 130 S HN 0.563 nan 8.310 nan 0.000 0.464 131 L N 4.657 125.926 121.223 0.076 0.000 2.387 131 L HA 0.382 4.738 4.340 0.026 0.000 0.259 131 L C 0.135 177.058 176.870 0.089 0.000 1.050 131 L CA -0.255 54.634 54.840 0.080 0.000 0.922 131 L CB 1.398 43.496 42.059 0.065 0.000 1.280 131 L HN 0.528 nan 8.230 nan 0.000 0.449 132 S N 4.472 120.241 115.700 0.116 0.000 3.812 132 S HA 0.491 4.977 4.470 0.026 0.000 0.195 132 S C -0.294 174.397 174.600 0.152 0.000 1.460 132 S CA -0.415 57.867 58.200 0.137 0.000 1.052 132 S CB -0.581 62.728 63.200 0.182 0.000 1.385 132 S HN 0.405 nan 8.310 nan 0.000 0.490 133 L N -2.179 119.108 121.223 0.106 0.000 2.765 133 L HA 1.089 5.445 4.340 0.026 0.000 0.263 133 L C -0.364 176.561 176.870 0.091 0.000 1.068 133 L CA -0.795 54.102 54.840 0.096 0.000 0.903 133 L CB 0.810 42.946 42.059 0.128 0.000 1.512 133 L HN 0.192 nan 8.230 nan 0.000 0.404 134 G N -2.178 106.687 108.800 0.108 0.000 2.316 134 G HA2 0.687 4.663 3.960 0.026 0.000 0.296 134 G HA3 0.687 4.663 3.960 0.026 0.000 0.296 134 G C -1.135 173.882 174.900 0.195 0.000 1.399 134 G CA 0.174 45.374 45.100 0.166 0.000 0.833 134 G HN 1.434 nan 8.290 nan 0.000 0.565 135 G N -1.570 107.424 108.800 0.325 0.000 2.753 135 G HA2 0.810 4.786 3.960 0.026 0.000 0.303 135 G HA3 0.810 4.786 3.960 0.026 0.000 0.303 135 G C 0.322 175.471 174.900 0.416 0.000 1.242 135 G CA 0.484 45.764 45.100 0.300 0.000 0.810 135 G HN 1.650 nan 8.290 nan 0.000 0.515 136 G N -1.428 107.543 108.800 0.286 0.000 2.664 136 G HA2 0.390 4.366 3.960 0.026 0.000 0.242 136 G HA3 0.390 4.366 3.960 0.026 0.000 0.242 136 G C -0.227 174.782 174.900 0.182 0.000 1.225 136 G CA -0.120 45.068 45.100 0.147 0.000 0.849 136 G HN 0.768 nan 8.290 nan 0.000 0.581 137 Y N 0.714 120.989 120.300 -0.041 0.000 2.810 137 Y HA 0.274 4.840 4.550 0.026 0.000 0.332 137 Y C 0.662 176.560 175.900 -0.004 0.000 1.243 137 Y CA 1.060 59.139 58.100 -0.034 0.000 1.537 137 Y CB 0.524 38.937 38.460 -0.078 0.000 1.265 137 Y HN 0.471 nan 8.280 nan 0.000 0.572 138 S N 3.874 119.111 115.700 -0.772 0.000 2.720 138 S HA 0.266 4.752 4.470 0.026 0.000 0.278 138 S C 0.498 174.619 174.600 -0.798 0.000 1.172 138 S CA -0.223 57.618 58.200 -0.599 0.000 1.019 138 S CB 0.644 63.542 63.200 -0.503 0.000 1.049 138 S HN 0.900 nan 8.310 nan 0.000 0.483 139 S N 3.852 119.224 115.700 -0.547 0.000 2.399 139 S HA -0.089 4.397 4.470 0.026 0.000 0.231 139 S C 1.743 176.197 174.600 -0.242 0.000 1.022 139 S CA 1.595 59.605 58.200 -0.318 0.000 0.983 139 S CB -0.587 62.586 63.200 -0.045 0.000 0.803 139 S HN 0.606 nan 8.310 nan 0.000 0.480 140 S N 1.323 116.885 115.700 -0.229 0.000 2.368 140 S HA 0.017 4.503 4.470 0.026 0.000 0.224 140 S C 1.964 176.419 174.600 -0.242 0.000 1.029 140 S CA 1.124 59.212 58.200 -0.187 0.000 0.988 140 S CB -0.534 62.580 63.200 -0.144 0.000 0.838 140 S HN 0.436 nan 8.310 nan 0.000 0.462 141 V N 2.860 122.545 119.914 -0.383 0.000 2.295 141 V HA -0.166 3.969 4.120 0.026 0.000 0.246 141 V C 2.104 178.027 176.094 -0.285 0.000 1.049 141 V CA 1.629 63.678 62.300 -0.418 0.000 1.024 141 V CB -0.859 30.514 31.823 -0.750 0.000 0.648 141 V HN 0.383 nan 8.190 nan 0.000 0.447 142 N N 0.003 118.523 118.700 -0.300 0.000 2.120 142 N HA -0.154 4.602 4.740 0.026 0.000 0.188 142 N C 2.131 177.566 175.510 -0.126 0.000 1.024 142 N CA 1.768 54.702 53.050 -0.193 0.000 0.852 142 N CB -0.576 37.792 38.487 -0.198 0.000 1.003 142 N HN 0.418 nan 8.380 nan 0.000 0.424 143 S N 0.016 115.639 115.700 -0.127 0.000 2.382 143 S HA -0.029 4.457 4.470 0.026 0.000 0.228 143 S C 1.923 176.477 174.600 -0.077 0.000 1.027 143 S CA 1.230 59.380 58.200 -0.084 0.000 0.991 143 S CB -0.292 62.862 63.200 -0.076 0.000 0.823 143 S HN 0.396 nan 8.310 nan 0.000 0.469 144 A N 1.299 124.062 122.820 -0.096 0.000 1.902 144 A HA 0.184 4.520 4.320 0.026 0.000 0.217 144 A C 2.468 180.013 177.584 -0.065 0.000 1.181 144 A CA 1.861 53.851 52.037 -0.080 0.000 0.623 144 A CB -1.379 17.565 19.000 -0.093 0.000 0.818 144 A HN 0.753 nan 8.150 nan 0.000 0.443 145 A N -0.202 122.575 122.820 -0.071 0.000 1.933 145 A HA 0.178 4.514 4.320 0.026 0.000 0.218 145 A C 2.488 180.050 177.584 -0.036 0.000 1.175 145 A CA 2.019 54.028 52.037 -0.048 0.000 0.628 145 A CB -0.960 18.012 19.000 -0.047 0.000 0.814 145 A HN 1.044 nan 8.150 nan 0.000 0.444 146 A N -0.213 122.583 122.820 -0.039 0.000 1.902 146 A HA -0.156 4.180 4.320 0.026 0.000 0.217 146 A C 2.249 179.816 177.584 -0.027 0.000 1.181 146 A CA 1.468 53.489 52.037 -0.027 0.000 0.623 146 A CB -0.457 18.529 19.000 -0.025 0.000 0.818 146 A HN 0.544 nan 8.150 nan 0.000 0.443 147 R N -1.231 119.248 120.500 -0.036 0.000 2.081 147 R HA -0.115 4.240 4.340 0.026 0.000 0.235 147 R C 2.118 178.395 176.300 -0.039 0.000 1.131 147 R CA 1.425 57.503 56.100 -0.036 0.000 0.960 147 R CB -0.597 29.679 30.300 -0.041 0.000 0.856 147 R HN 0.486 nan 8.270 nan 0.000 0.436 148 L N 1.405 122.602 121.223 -0.043 0.000 2.017 148 L HA -0.222 4.133 4.340 0.026 0.000 0.208 148 L C 2.410 179.258 176.870 -0.037 0.000 1.073 148 L CA 1.891 56.700 54.840 -0.051 0.000 0.745 148 L CB -0.654 41.375 42.059 -0.051 0.000 0.894 148 L HN 0.071 nan 8.230 nan 0.000 0.432 149 Q N -0.294 119.492 119.800 -0.022 0.000 2.061 149 Q HA -0.202 4.154 4.340 0.026 0.000 0.204 149 Q C 2.374 178.367 176.000 -0.011 0.000 0.984 149 Q CA 2.549 58.346 55.803 -0.010 0.000 0.846 149 Q CB -0.520 28.217 28.738 -0.002 0.000 0.902 149 Q HN 0.739 nan 8.270 nan 0.000 0.421 150 S N -0.560 115.131 115.700 -0.015 0.000 2.400 150 S HA -0.192 4.294 4.470 0.026 0.000 0.232 150 S C 1.984 176.573 174.600 -0.019 0.000 1.025 150 S CA 1.366 59.558 58.200 -0.014 0.000 0.993 150 S CB -0.926 62.265 63.200 -0.016 0.000 0.808 150 S HN 0.530 nan 8.310 nan 0.000 0.478 151 S N 0.884 116.567 115.700 -0.028 0.000 2.515 151 S HA 0.335 4.821 4.470 0.026 0.000 0.231 151 S C 1.474 176.057 174.600 -0.028 0.000 0.987 151 S CA 0.626 58.805 58.200 -0.035 0.000 0.936 151 S CB -0.776 62.391 63.200 -0.055 0.000 0.766 151 S HN 1.711 nan 8.310 nan 0.000 0.528 152 G N -0.364 108.426 108.800 -0.018 0.000 2.151 152 G HA2 -0.116 3.860 3.960 0.026 0.000 0.156 152 G HA3 -0.116 3.860 3.960 0.026 0.000 0.156 152 G C -0.307 174.594 174.900 0.003 0.000 1.017 152 G CA -0.239 44.857 45.100 -0.007 0.000 0.686 152 G HN 0.681 nan 8.290 nan 0.000 0.503 153 V N 1.988 121.902 119.914 -0.000 0.000 2.495 153 V HA 0.650 4.786 4.120 0.026 0.000 0.298 153 V C 0.741 176.849 176.094 0.024 0.000 1.031 153 V CA -0.994 61.316 62.300 0.016 0.000 0.871 153 V CB 1.808 33.625 31.823 -0.010 0.000 0.988 153 V HN 0.430 nan 8.190 nan 0.000 0.432 154 M N 5.959 125.584 119.600 0.042 0.000 2.292 154 M HA 0.276 4.771 4.480 0.026 0.000 0.342 154 M C -0.946 175.383 176.300 0.049 0.000 1.538 154 M CA 0.271 55.598 55.300 0.045 0.000 1.163 154 M CB 0.595 33.226 32.600 0.052 0.000 1.823 154 M HN 0.440 nan 8.290 nan 0.000 0.462 155 V N 5.880 125.817 119.914 0.038 0.000 2.383 155 V HA 0.588 4.724 4.120 0.026 0.000 0.275 155 V C 0.294 176.413 176.094 0.041 0.000 1.036 155 V CA -0.784 61.538 62.300 0.037 0.000 0.889 155 V CB 0.826 32.661 31.823 0.020 0.000 0.985 155 V HN 0.904 nan 8.190 nan 0.000 0.459 156 A N 5.439 128.289 122.820 0.049 0.000 2.303 156 A HA 0.875 5.211 4.320 0.026 0.000 0.320 156 A C -0.474 177.138 177.584 0.046 0.000 1.192 156 A CA -0.532 51.534 52.037 0.048 0.000 0.821 156 A CB 1.525 20.559 19.000 0.057 0.000 1.188 156 A HN 1.321 nan 8.150 nan 0.000 0.492 157 V N 0.010 119.946 119.914 0.036 0.000 2.823 157 V HA 0.914 5.049 4.120 0.026 0.000 0.312 157 V C 0.254 176.366 176.094 0.030 0.000 1.072 157 V CA -0.527 61.796 62.300 0.038 0.000 0.937 157 V CB 1.203 33.044 31.823 0.031 0.000 1.013 157 V HN 1.705 nan 8.190 nan 0.000 0.430 158 A N 2.958 125.802 122.820 0.039 0.000 2.477 158 A HA 0.700 5.036 4.320 0.026 0.000 0.246 158 A C 1.473 179.060 177.584 0.005 0.000 1.078 158 A CA 0.247 52.301 52.037 0.029 0.000 0.770 158 A CB 0.689 19.715 19.000 0.043 0.000 1.011 158 A HN 2.137 nan 8.150 nan 0.000 0.494 159 A N 2.110 124.918 122.820 -0.021 0.000 2.015 159 A HA 0.454 4.790 4.320 0.026 0.000 0.219 159 A C 1.481 179.019 177.584 -0.076 0.000 1.163 159 A CA 1.607 53.617 52.037 -0.046 0.000 0.646 159 A CB -0.854 18.093 19.000 -0.088 0.000 0.806 159 A HN 2.842 nan 8.150 nan 0.000 0.448 160 G N -1.607 107.151 108.800 -0.069 0.000 2.515 160 G HA2 0.009 3.984 3.960 0.026 0.000 0.686 160 G HA3 0.009 3.984 3.960 0.026 0.000 0.686 160 G C -0.744 174.108 174.900 -0.080 0.000 1.274 160 G CA -0.219 44.787 45.100 -0.156 0.000 0.874 160 G HN 0.242 nan 8.290 nan 0.000 0.631 161 N N 0.855 119.501 118.700 -0.091 0.000 2.458 161 N HA 0.152 4.908 4.740 0.026 0.000 0.274 161 N C 0.737 176.266 175.510 0.032 0.000 1.242 161 N CA -0.350 52.738 53.050 0.064 0.000 0.904 161 N CB 0.321 38.772 38.487 -0.060 0.000 1.206 161 N HN 0.536 nan 8.380 nan 0.000 0.510 162 N N 0.818 119.476 118.700 -0.071 0.000 2.236 162 N HA -0.003 4.753 4.740 0.026 0.000 0.196 162 N C -0.003 175.536 175.510 0.049 0.000 1.114 162 N CA -0.053 52.972 53.050 -0.043 0.000 0.859 162 N CB 0.360 38.754 38.487 -0.156 0.000 0.982 162 N HN 0.359 nan 8.380 nan 0.000 0.493 163 N N 0.641 119.399 118.700 0.096 0.000 2.714 163 N HA -0.234 4.522 4.740 0.026 0.000 0.252 163 N C -0.823 174.803 175.510 0.194 0.000 1.014 163 N CA 0.192 53.356 53.050 0.190 0.000 0.735 163 N CB -0.517 38.085 38.487 0.192 0.000 0.924 163 N HN 0.344 nan 8.380 nan 0.000 0.540 164 A N 0.060 122.816 122.820 -0.108 0.000 2.564 164 A HA 0.417 4.753 4.320 0.026 0.000 0.288 164 A C -0.972 176.137 177.584 -0.792 0.000 1.164 164 A CA -0.632 51.251 52.037 -0.256 0.000 0.712 164 A CB 1.247 20.276 19.000 0.049 0.000 1.303 164 A HN 0.306 nan 8.150 nan 0.000 0.418 165 D N 0.910 121.001 120.400 -0.515 0.000 2.371 165 D HA 0.345 5.001 4.640 0.026 0.000 0.256 165 D C 1.216 177.489 176.300 -0.046 0.000 1.193 165 D CA 0.719 54.502 54.000 -0.362 0.000 0.881 165 D CB 1.476 42.239 40.800 -0.060 0.000 1.143 165 D HN 0.568 nan 8.370 nan 0.000 0.473 166 A N 4.679 127.476 122.820 -0.038 0.000 2.216 166 A HA -0.169 4.167 4.320 0.026 0.000 0.214 166 A C 1.962 179.658 177.584 0.187 0.000 1.160 166 A CA 0.934 53.058 52.037 0.145 0.000 0.725 166 A CB -0.299 18.726 19.000 0.041 0.000 0.784 166 A HN 0.752 nan 8.150 nan 0.000 0.472 167 R N -0.109 120.446 120.500 0.093 0.000 2.200 167 R HA -0.096 4.260 4.340 0.026 0.000 0.234 167 R C 0.792 177.112 176.300 0.035 0.000 1.127 167 R CA 2.019 58.154 56.100 0.060 0.000 0.989 167 R CB -0.781 29.525 30.300 0.010 0.000 0.869 167 R HN 0.539 nan 8.270 nan 0.000 0.459 168 N N -1.026 117.656 118.700 -0.031 0.000 2.268 168 N HA 0.113 4.869 4.740 0.026 0.000 0.204 168 N C -1.171 174.035 175.510 -0.508 0.000 1.124 168 N CA -0.197 52.688 53.050 -0.274 0.000 0.838 168 N CB 0.362 38.598 38.487 -0.420 0.000 0.994 168 N HN 0.145 nan 8.380 nan 0.000 0.489 169 Y N -0.846 119.536 120.300 0.137 0.000 2.545 169 Y HA 0.517 5.084 4.550 0.028 0.000 0.348 169 Y C -0.181 175.774 175.900 0.093 0.000 1.002 169 Y CA -1.025 57.145 58.100 0.116 0.000 1.039 169 Y CB 1.923 40.422 38.460 0.065 0.000 1.271 169 Y HN -0.267 nan 8.280 nan 0.000 0.467 170 S N 2.541 118.357 115.700 0.194 0.000 2.536 170 S HA 0.346 4.832 4.470 0.026 0.000 0.287 170 S C -2.399 172.229 174.600 0.047 0.000 1.101 170 S CA -1.309 56.899 58.200 0.013 0.000 0.950 170 S CB 2.098 65.154 63.200 -0.240 0.000 1.056 170 S HN 0.481 nan 8.310 nan 0.000 0.481 171 P HA 0.142 nan 4.420 nan 0.000 0.249 171 P C 0.981 178.291 177.300 0.017 0.000 1.241 171 P CA 0.127 63.206 63.100 -0.036 0.000 0.781 171 P CB -0.150 31.526 31.700 -0.040 0.000 1.088 172 A N 1.787 124.644 122.820 0.062 0.000 1.958 172 A HA -0.220 4.116 4.320 0.026 0.000 0.221 172 A C 2.297 179.924 177.584 0.072 0.000 1.178 172 A CA 2.520 54.597 52.037 0.067 0.000 0.642 172 A CB -1.497 17.559 19.000 0.092 0.000 0.816 172 A HN 0.427 nan 8.150 nan 0.000 0.453 173 S N -0.589 115.173 115.700 0.104 0.000 2.603 173 S HA 0.088 4.573 4.470 0.026 0.000 0.220 173 S C 0.553 175.210 174.600 0.096 0.000 0.967 173 S CA 0.500 58.775 58.200 0.124 0.000 0.920 173 S CB -0.201 63.133 63.200 0.224 0.000 0.773 173 S HN 0.498 nan 8.310 nan 0.000 0.529 174 E N 3.133 123.363 120.200 0.049 0.000 2.265 174 E HA 0.244 4.610 4.350 0.026 0.000 0.272 174 E C -1.856 174.763 176.600 0.032 0.000 1.067 174 E CA -2.407 54.010 56.400 0.028 0.000 0.900 174 E CB 0.849 30.544 29.700 -0.009 0.000 1.017 174 E HN 0.095 nan 8.360 nan 0.000 0.431 175 P HA -0.145 nan 4.420 nan 0.000 0.218 175 P C 0.801 178.116 177.300 0.025 0.000 1.148 175 P CA 1.450 64.569 63.100 0.032 0.000 0.822 175 P CB 0.160 31.879 31.700 0.032 0.000 0.784 176 S N -1.731 113.980 115.700 0.019 0.000 2.562 176 S HA 0.079 4.565 4.470 0.026 0.000 0.221 176 S C 0.881 175.491 174.600 0.017 0.000 0.975 176 S CA -0.019 58.191 58.200 0.017 0.000 0.918 176 S CB -1.318 61.889 63.200 0.011 0.000 0.772 176 S HN 0.060 nan 8.310 nan 0.000 0.531 177 V N -1.876 118.048 119.914 0.017 0.000 3.211 177 V HA 0.605 4.741 4.120 0.026 0.000 0.319 177 V C 0.216 176.324 176.094 0.024 0.000 1.096 177 V CA -1.456 60.855 62.300 0.019 0.000 1.029 177 V CB 0.890 32.721 31.823 0.013 0.000 1.137 177 V HN 0.262 nan 8.190 nan 0.000 0.453 178 c N 2.071 120.687 118.600 0.028 0.000 2.225 178 c HA 0.638 5.224 4.570 0.026 0.000 0.328 178 c C 0.679 174.778 174.090 0.016 0.000 1.187 178 c CA 0.096 56.442 56.329 0.028 0.000 1.665 178 c CB -0.922 41.614 42.510 0.042 0.000 2.253 178 c HN 1.011 nan 8.230 nan 0.000 0.497 179 T N 5.279 119.833 114.554 -0.000 0.000 2.767 179 T HA 0.418 4.784 4.350 0.026 0.000 0.288 179 T C -0.240 174.416 174.700 -0.072 0.000 0.963 179 T CA -0.219 61.869 62.100 -0.021 0.000 1.019 179 T CB 0.934 69.793 68.868 -0.016 0.000 0.923 179 T HN 0.479 nan 8.240 nan 0.000 0.468 180 V N 3.407 123.274 119.914 -0.078 0.000 2.357 180 V HA 0.653 4.788 4.120 0.026 0.000 0.284 180 V C 0.862 176.836 176.094 -0.200 0.000 1.018 180 V CA -0.835 61.391 62.300 -0.123 0.000 0.841 180 V CB 1.451 33.260 31.823 -0.023 0.000 0.991 180 V HN 1.003 nan 8.190 nan 0.000 0.437 181 G N 3.017 111.517 108.800 -0.500 0.000 2.547 181 G HA2 0.697 4.673 3.960 0.026 0.000 0.291 181 G HA3 0.697 4.673 3.960 0.026 0.000 0.291 181 G C -0.383 174.461 174.900 -0.093 0.000 1.211 181 G CA -0.157 44.618 45.100 -0.541 0.000 0.950 181 G HN 1.075 nan 8.290 nan 0.000 0.504 182 A N -0.161 122.783 122.820 0.207 0.000 2.337 182 A HA 0.798 5.134 4.320 0.026 0.000 0.329 182 A C 0.259 178.034 177.584 0.318 0.000 1.146 182 A CA -0.114 52.090 52.037 0.277 0.000 0.800 182 A CB 1.368 20.528 19.000 0.267 0.000 1.220 182 A HN 1.603 nan 8.150 nan 0.000 0.472 183 S N 0.886 116.746 115.700 0.267 0.000 2.638 183 S HA 0.790 5.276 4.470 0.026 0.000 0.302 183 S C -0.765 173.980 174.600 0.241 0.000 1.096 183 S CA -0.451 57.852 58.200 0.172 0.000 0.953 183 S CB 1.606 64.895 63.200 0.149 0.000 1.107 183 S HN 0.855 nan 8.310 nan 0.000 0.503 184 D N -0.513 119.942 120.400 0.092 0.000 2.494 184 D HA 0.317 4.973 4.640 0.026 0.000 0.259 184 D C 0.900 176.881 176.300 -0.531 0.000 1.109 184 D CA -1.112 52.851 54.000 -0.061 0.000 1.040 184 D CB 0.679 41.433 40.800 -0.076 0.000 1.175 184 D HN 0.555 nan 8.370 nan 0.000 0.584 185 R N -0.650 119.078 120.500 -1.288 0.000 2.280 185 R HA -0.098 4.258 4.340 0.026 0.000 0.207 185 R C 0.056 175.752 176.300 -1.007 0.000 1.043 185 R CA 0.727 55.765 56.100 -1.770 0.000 1.006 185 R CB -0.253 28.766 30.300 -2.134 0.000 0.885 185 R HN 0.548 nan 8.270 nan 0.000 0.467 186 Y N 0.793 120.870 120.300 -0.372 0.000 2.571 186 Y HA 0.228 4.786 4.550 0.014 0.000 0.275 186 Y C -0.255 175.555 175.900 -0.150 0.000 1.179 186 Y CA -0.662 57.311 58.100 -0.211 0.000 1.242 186 Y CB 0.410 38.765 38.460 -0.175 0.000 1.126 186 Y HN 0.077 nan 8.280 nan 0.000 0.524 187 D N 0.473 120.833 120.400 -0.066 0.000 2.870 187 D HA -0.210 4.445 4.640 0.026 0.000 0.228 187 D C -0.178 176.086 176.300 -0.060 0.000 1.147 187 D CA 0.595 54.569 54.000 -0.042 0.000 0.757 187 D CB -0.874 39.907 40.800 -0.032 0.000 1.091 187 D HN 0.422 nan 8.370 nan 0.000 0.429 188 R N 0.250 120.718 120.500 -0.053 0.000 2.486 188 R HA 0.435 4.791 4.340 0.026 0.000 0.286 188 R C 0.787 177.020 176.300 -0.112 0.000 0.999 188 R CA -0.864 55.188 56.100 -0.080 0.000 0.993 188 R CB 1.503 31.772 30.300 -0.052 0.000 1.084 188 R HN 0.035 nan 8.270 nan 0.000 0.487 189 R N 1.453 121.854 120.500 -0.165 0.000 2.538 189 R HA -0.013 4.342 4.340 0.026 0.000 0.282 189 R C -0.581 175.638 176.300 -0.134 0.000 1.009 189 R CA 0.310 56.315 56.100 -0.157 0.000 1.063 189 R CB 0.462 30.674 30.300 -0.146 0.000 0.945 189 R HN 0.572 nan 8.270 nan 0.000 0.414 190 S N 2.380 117.971 115.700 -0.181 0.000 2.558 190 S HA -0.074 4.411 4.470 0.026 0.000 0.288 190 S C 1.498 175.795 174.600 -0.506 0.000 1.318 190 S CA 0.053 57.984 58.200 -0.448 0.000 1.056 190 S CB 1.321 63.987 63.200 -0.891 0.000 0.853 190 S HN 0.831 nan 8.310 nan 0.000 0.505 191 S N 2.344 117.813 115.700 -0.386 0.000 2.400 191 S HA -0.189 4.297 4.470 0.026 0.000 0.232 191 S C 1.334 175.888 174.600 -0.077 0.000 1.025 191 S CA 1.408 59.520 58.200 -0.146 0.000 0.993 191 S CB -0.705 62.491 63.200 -0.006 0.000 0.808 191 S HN 0.833 nan 8.310 nan 0.000 0.478 192 F N 1.402 121.401 119.950 0.082 0.000 2.776 192 F HA 0.514 5.055 4.527 0.024 0.000 0.300 192 F C 0.915 176.761 175.800 0.077 0.000 1.116 192 F CA -0.678 57.361 58.000 0.066 0.000 1.375 192 F CB -0.871 38.152 39.000 0.038 0.000 1.109 192 F HN 0.104 nan 8.300 nan 0.000 0.585 193 S N 1.694 117.320 115.700 -0.124 0.000 2.516 193 S HA 0.112 4.598 4.470 0.026 0.000 0.282 193 S C 0.259 174.961 174.600 0.170 0.000 1.286 193 S CA -0.447 57.808 58.200 0.091 0.000 1.066 193 S CB -0.376 62.867 63.200 0.071 0.000 0.884 193 S HN 0.501 nan 8.310 nan 0.000 0.491 194 N N 2.218 120.964 118.700 0.075 0.000 2.297 194 N HA 0.338 5.094 4.740 0.026 0.000 0.232 194 N C -0.594 174.954 175.510 0.063 0.000 1.311 194 N CA 0.322 53.331 53.050 -0.067 0.000 0.897 194 N CB 0.295 38.677 38.487 -0.174 0.000 1.137 194 N HN 0.742 nan 8.380 nan 0.000 0.449 195 Y N -2.877 117.478 120.300 0.092 0.000 2.974 195 Y HA 0.792 5.357 4.550 0.026 0.000 0.310 195 Y C 0.031 175.990 175.900 0.098 0.000 1.551 195 Y CA -0.868 57.305 58.100 0.122 0.000 1.084 195 Y CB 0.670 39.228 38.460 0.165 0.000 1.446 195 Y HN 0.718 nan 8.280 nan 0.000 0.472 196 G N -0.209 108.818 108.800 0.378 0.000 2.423 196 G HA2 0.170 4.146 3.960 0.026 0.000 0.684 196 G HA3 0.170 4.146 3.960 0.026 0.000 0.684 196 G C 0.308 175.296 174.900 0.147 0.000 1.309 196 G CA -0.115 45.127 45.100 0.238 0.000 0.950 196 G HN 1.568 nan 8.290 nan 0.000 0.587 197 S N -1.336 114.429 115.700 0.109 0.000 2.419 197 S HA -0.089 4.397 4.470 0.026 0.000 0.235 197 S C 2.303 176.938 174.600 0.057 0.000 1.019 197 S CA 2.247 60.490 58.200 0.072 0.000 0.982 197 S CB -0.008 63.226 63.200 0.058 0.000 0.789 197 S HN 1.821 nan 8.310 nan 0.000 0.490 198 V N 0.634 120.581 119.914 0.054 0.000 3.141 198 V HA 0.230 4.366 4.120 0.026 0.000 0.265 198 V C 0.592 176.700 176.094 0.023 0.000 1.126 198 V CA 0.431 62.756 62.300 0.042 0.000 1.141 198 V CB -0.681 31.172 31.823 0.050 0.000 0.743 198 V HN 0.396 nan 8.190 nan 0.000 0.492 199 L N 0.859 122.091 121.223 0.015 0.000 2.456 199 L HA 0.182 4.538 4.340 0.026 0.000 0.272 199 L C 1.288 178.151 176.870 -0.012 0.000 1.189 199 L CA 0.922 55.739 54.840 -0.039 0.000 0.846 199 L CB 0.487 42.487 42.059 -0.097 0.000 1.111 199 L HN 0.211 nan 8.230 nan 0.000 0.475 200 D N 1.939 122.320 120.400 -0.032 0.000 2.422 200 D HA 0.237 4.893 4.640 0.026 0.000 0.218 200 D C -0.051 176.265 176.300 0.027 0.000 1.047 200 D CA 0.600 54.606 54.000 0.010 0.000 0.885 200 D CB 1.283 42.094 40.800 0.019 0.000 1.035 200 D HN 0.258 nan 8.370 nan 0.000 0.502 201 I N -0.663 119.889 120.570 -0.030 0.000 2.897 201 I HA 0.273 4.459 4.170 0.026 0.000 0.299 201 I C -2.000 174.055 176.117 -0.104 0.000 1.527 201 I CA -0.683 60.641 61.300 0.039 0.000 0.979 201 I CB 1.898 39.936 38.000 0.063 0.000 1.360 201 I HN -0.353 nan 8.210 nan 0.000 0.495 202 F N 3.349 123.332 119.950 0.055 0.000 2.492 202 F HA 0.878 5.420 4.527 0.026 0.000 0.327 202 F C 0.778 176.602 175.800 0.040 0.000 1.079 202 F CA -0.157 57.874 58.000 0.050 0.000 0.967 202 F CB 2.170 41.196 39.000 0.043 0.000 1.169 202 F HN 0.494 nan 8.300 nan 0.000 0.472 203 G N 1.246 110.156 108.800 0.182 0.000 2.680 203 G HA2 0.622 4.597 3.960 0.026 0.000 0.290 203 G HA3 0.622 4.597 3.960 0.026 0.000 0.290 203 G C -3.261 171.627 174.900 -0.019 0.000 1.355 203 G CA -2.081 43.048 45.100 0.048 0.000 0.903 203 G HN 0.228 nan 8.290 nan 0.000 0.474 204 P HA 0.211 nan 4.420 nan 0.000 0.263 204 P C 0.614 177.820 177.300 -0.156 0.000 1.195 204 P CA 0.520 63.385 63.100 -0.391 0.000 0.762 204 P CB 1.250 32.199 31.700 -1.253 0.000 0.799 205 G N 1.778 110.690 108.800 0.186 0.000 3.314 205 G HA2 0.045 4.021 3.960 0.026 0.000 0.230 205 G HA3 0.045 4.021 3.960 0.026 0.000 0.230 205 G C -0.146 175.018 174.900 0.441 0.000 1.058 205 G CA 0.113 45.394 45.100 0.303 0.000 0.926 205 G HN 0.415 nan 8.290 nan 0.000 0.564 206 T N 1.590 116.443 114.554 0.498 0.000 2.767 206 T HA 0.482 4.848 4.350 0.026 0.000 0.284 206 T C 0.367 175.368 174.700 0.500 0.000 0.973 206 T CA 0.084 62.462 62.100 0.464 0.000 0.996 206 T CB 1.337 70.397 68.868 0.320 0.000 0.927 206 T HN 0.243 nan 8.240 nan 0.000 0.456 207 S N 2.423 118.331 115.700 0.346 0.000 3.667 207 S HA -0.108 4.378 4.470 0.026 0.000 0.405 207 S C -0.050 174.779 174.600 0.382 0.000 0.913 207 S CA -0.143 58.243 58.200 0.309 0.000 1.288 207 S CB -1.187 62.167 63.200 0.256 0.000 0.905 207 S HN 0.576 nan 8.310 nan 0.000 0.550 208 I N 1.949 122.676 120.570 0.260 0.000 2.307 208 I HA 0.344 4.529 4.170 0.026 0.000 0.289 208 I C 0.269 176.498 176.117 0.186 0.000 1.021 208 I CA -0.729 60.681 61.300 0.183 0.000 1.224 208 I CB 1.061 39.197 38.000 0.226 0.000 1.376 208 I HN 0.380 nan 8.210 nan 0.000 0.470 209 L N 6.587 127.847 121.223 0.062 0.000 2.360 209 L HA 0.474 4.830 4.340 0.026 0.000 0.276 209 L C 0.248 176.910 176.870 -0.346 0.000 1.121 209 L CA 1.056 55.856 54.840 -0.067 0.000 0.845 209 L CB 0.884 42.922 42.059 -0.035 0.000 1.143 209 L HN 0.743 nan 8.230 nan 0.000 0.452 210 S N 1.629 116.953 115.700 -0.626 0.000 2.727 210 S HA 0.615 5.100 4.470 0.026 0.000 0.278 210 S C -0.773 173.366 174.600 -0.769 0.000 1.186 210 S CA -0.087 57.538 58.200 -0.958 0.000 0.836 210 S CB 0.836 63.329 63.200 -1.177 0.000 1.186 210 S HN 0.879 nan 8.310 nan 0.000 0.499 211 T N 0.507 114.716 114.554 -0.575 0.000 2.900 211 T HA 0.392 4.758 4.350 0.026 0.000 0.307 211 T C -0.391 174.383 174.700 0.123 0.000 1.065 211 T CA -0.232 61.662 62.100 -0.342 0.000 1.105 211 T CB 0.360 68.842 68.868 -0.644 0.000 0.979 211 T HN 0.549 nan 8.240 nan 0.000 0.544 212 W N 2.255 123.558 121.300 0.005 0.000 3.047 212 W HA 0.496 5.175 4.660 0.031 0.000 0.341 212 W C -0.420 176.200 176.519 0.168 0.000 1.225 212 W CA -1.649 55.758 57.345 0.104 0.000 1.150 212 W CB 1.615 31.126 29.460 0.086 0.000 1.470 212 W HN 0.923 nan 8.180 nan 0.000 0.578 213 I N 0.723 121.169 120.570 -0.206 0.000 3.060 213 I HA 0.475 4.661 4.170 0.026 0.000 0.285 213 I C 1.132 177.314 176.117 0.108 0.000 1.190 213 I CA 1.014 62.273 61.300 -0.069 0.000 1.363 213 I CB 0.093 37.955 38.000 -0.231 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.271 111.105 108.800 0.056 0.000 2.160 214 G HA2 -0.049 3.926 3.960 0.026 0.000 0.251 214 G HA3 -0.049 3.926 3.960 0.026 0.000 0.251 214 G C 0.957 175.853 174.900 -0.007 0.000 1.008 214 G CA 0.317 45.443 45.100 0.042 0.000 0.724 214 G HN 2.250 nan 8.290 nan 0.000 0.514 215 G N -1.561 107.185 108.800 -0.091 0.000 2.198 215 G HA2 0.096 4.072 3.960 0.026 0.000 0.260 215 G HA3 0.096 4.072 3.960 0.026 0.000 0.260 215 G C 0.792 175.574 174.900 -0.198 0.000 1.025 215 G CA 1.585 46.414 45.100 -0.451 0.000 0.769 215 G HN 2.407 nan 8.290 nan 0.000 0.507 216 S N -1.305 114.487 115.700 0.152 0.000 2.713 216 S HA 0.937 5.423 4.470 0.026 0.000 0.296 216 S C 0.079 174.855 174.600 0.294 0.000 1.114 216 S CA 0.494 58.819 58.200 0.208 0.000 0.997 216 S CB 2.423 65.739 63.200 0.192 0.000 1.249 216 S HN 1.687 nan 8.310 nan 0.000 0.534 217 T N -1.855 112.780 114.554 0.136 0.000 2.864 217 T HA 0.821 5.187 4.350 0.026 0.000 0.299 217 T C -1.043 173.620 174.700 -0.061 0.000 1.166 217 T CA -0.862 61.234 62.100 -0.006 0.000 1.007 217 T CB 1.775 70.540 68.868 -0.172 0.000 1.219 217 T HN 0.870 nan 8.240 nan 0.000 0.506 218 R N -0.036 120.401 120.500 -0.105 0.000 2.579 218 R HA 0.605 4.961 4.340 0.026 0.000 0.260 218 R C -1.516 174.760 176.300 -0.040 0.000 1.103 218 R CA -0.312 55.687 56.100 -0.169 0.000 0.942 218 R CB 2.244 32.334 30.300 -0.350 0.000 1.251 218 R HN 0.874 nan 8.270 nan 0.000 0.450 219 S N 4.713 120.368 115.700 -0.075 0.000 2.429 219 S HA 0.736 5.222 4.470 0.026 0.000 0.302 219 S C -0.195 174.354 174.600 -0.085 0.000 1.115 219 S CA -0.586 57.621 58.200 0.012 0.000 1.095 219 S CB 0.073 63.290 63.200 0.029 0.000 0.987 219 S HN 0.458 nan 8.310 nan 0.000 0.474 220 I N 1.063 121.575 120.570 -0.096 0.000 3.264 220 I HA 0.784 4.970 4.170 0.026 0.000 0.315 220 I C -0.704 175.382 176.117 -0.051 0.000 1.154 220 I CA -0.936 60.260 61.300 -0.175 0.000 0.962 220 I CB 2.071 39.855 38.000 -0.360 0.000 1.265 220 I HN 0.417 nan 8.210 nan 0.000 0.463 221 S N 0.144 115.800 115.700 -0.073 0.000 2.542 221 S HA 0.989 5.475 4.470 0.026 0.000 0.293 221 S C -0.319 174.161 174.600 -0.200 0.000 1.089 221 S CA -0.307 57.893 58.200 -0.000 0.000 0.961 221 S CB 1.778 65.025 63.200 0.077 0.000 1.062 221 S HN 1.332 nan 8.310 nan 0.000 0.483 222 G N 0.301 109.060 108.800 -0.069 0.000 2.347 222 G HA2 0.286 4.261 3.960 0.026 0.000 0.303 222 G HA3 0.286 4.261 3.960 0.026 0.000 0.303 222 G C 0.344 175.377 174.900 0.223 0.000 1.481 222 G CA -0.008 44.963 45.100 -0.215 0.000 0.914 222 G HN 0.738 nan 8.290 nan 0.000 0.638 223 T N -1.781 112.929 114.554 0.260 0.000 2.929 223 T HA -0.040 4.326 4.350 0.026 0.000 0.271 223 T C 2.313 177.090 174.700 0.129 0.000 1.085 223 T CA 2.285 64.511 62.100 0.210 0.000 1.125 223 T CB -0.165 68.792 68.868 0.148 0.000 0.874 223 T HN 0.526 nan 8.240 nan 0.000 0.494 224 S N 1.250 117.002 115.700 0.087 0.000 2.419 224 S HA -0.004 4.482 4.470 0.026 0.000 0.235 224 S C 1.731 176.422 174.600 0.152 0.000 1.019 224 S CA 1.358 59.620 58.200 0.102 0.000 0.982 224 S CB -0.385 62.853 63.200 0.064 0.000 0.789 224 S HN 0.393 nan 8.310 nan 0.000 0.490 225 M N 0.493 120.196 119.600 0.173 0.000 2.466 225 M HA 0.315 4.811 4.480 0.026 0.000 0.265 225 M C 2.139 178.613 176.300 0.290 0.000 1.122 225 M CA 0.602 56.041 55.300 0.231 0.000 1.157 225 M CB -0.668 32.080 32.600 0.245 0.000 1.352 225 M HN 0.265 nan 8.290 nan 0.000 0.464 226 A N -0.597 122.367 122.820 0.239 0.000 1.897 226 A HA -0.101 4.235 4.320 0.026 0.000 0.215 226 A C 2.233 179.933 177.584 0.193 0.000 1.181 226 A CA 2.054 54.216 52.037 0.209 0.000 0.620 226 A CB -1.181 17.905 19.000 0.144 0.000 0.821 226 A HN 0.427 nan 8.150 nan 0.000 0.443 227 T N 1.013 115.652 114.554 0.141 0.000 2.635 227 T HA -0.105 4.261 4.350 0.026 0.000 0.267 227 T C -0.265 174.492 174.700 0.095 0.000 1.040 227 T CA 1.858 64.020 62.100 0.102 0.000 1.156 227 T CB -1.183 67.737 68.868 0.086 0.000 0.863 227 T HN 0.497 nan 8.240 nan 0.000 0.430 228 P HA -0.091 nan 4.420 nan 0.000 0.222 228 P C 1.168 178.445 177.300 -0.039 0.000 1.147 228 P CA 1.184 64.289 63.100 0.008 0.000 0.790 228 P CB -0.204 31.479 31.700 -0.028 0.000 0.780 229 H N -0.339 118.716 119.070 -0.025 0.000 2.353 229 H HA -0.044 4.527 4.556 0.025 0.000 0.300 229 H C 2.020 177.336 175.328 -0.020 0.000 1.090 229 H CA 1.236 57.247 56.048 -0.061 0.000 1.327 229 H CB -0.534 29.176 29.762 -0.087 0.000 1.383 229 H HN -0.002 nan 8.280 nan 0.000 0.508 230 V N 1.057 121.057 119.914 0.144 0.000 2.379 230 V HA -0.192 3.944 4.120 0.026 0.000 0.245 230 V C 2.824 178.970 176.094 0.086 0.000 1.044 230 V CA 1.322 63.687 62.300 0.108 0.000 1.036 230 V CB -0.877 31.004 31.823 0.095 0.000 0.664 230 V HN 0.436 nan 8.190 nan 0.000 0.453 231 A N 0.709 123.569 122.820 0.067 0.000 1.877 231 A HA -0.115 4.220 4.320 0.026 0.000 0.216 231 A C 2.430 180.041 177.584 0.046 0.000 1.186 231 A CA 2.045 54.116 52.037 0.056 0.000 0.620 231 A CB -1.288 17.739 19.000 0.046 0.000 0.822 231 A HN 0.517 nan 8.150 nan 0.000 0.443 232 G N -0.343 108.468 108.800 0.018 0.000 2.418 232 G HA2 -0.139 3.837 3.960 0.026 0.000 0.217 232 G HA3 -0.139 3.837 3.960 0.026 0.000 0.217 232 G C 1.488 176.426 174.900 0.064 0.000 1.158 232 G CA 1.201 46.304 45.100 0.006 0.000 0.771 232 G HN 0.496 nan 8.290 nan 0.000 0.545 233 L N 1.412 122.680 121.223 0.075 0.000 2.046 233 L HA 0.131 4.487 4.340 0.026 0.000 0.208 233 L C 3.046 180.035 176.870 0.197 0.000 1.077 233 L CA 2.161 57.082 54.840 0.136 0.000 0.747 233 L CB -0.756 41.379 42.059 0.126 0.000 0.896 233 L HN 0.231 nan 8.230 nan 0.000 0.432 234 A N -0.410 122.493 122.820 0.139 0.000 1.883 234 A HA -0.142 4.194 4.320 0.026 0.000 0.217 234 A C 2.469 180.109 177.584 0.093 0.000 1.186 234 A CA 2.026 54.132 52.037 0.116 0.000 0.624 234 A CB -1.259 17.795 19.000 0.090 0.000 0.822 234 A HN 0.593 nan 8.150 nan 0.000 0.444 235 A N -1.410 121.463 122.820 0.089 0.000 1.902 235 A HA -0.136 4.200 4.320 0.026 0.000 0.217 235 A C 2.158 179.789 177.584 0.078 0.000 1.181 235 A CA 1.734 53.808 52.037 0.061 0.000 0.623 235 A CB -0.915 18.108 19.000 0.039 0.000 0.818 235 A HN 0.813 nan 8.150 nan 0.000 0.443 236 Y N 0.533 120.832 120.300 -0.002 0.000 2.128 236 Y HA -0.194 4.374 4.550 0.029 0.000 0.284 236 Y C 1.902 177.803 175.900 0.001 0.000 1.154 236 Y CA 2.071 60.173 58.100 0.003 0.000 1.149 236 Y CB -0.283 38.191 38.460 0.024 0.000 0.976 236 Y HN 0.212 nan 8.280 nan 0.000 0.505 237 L N -0.650 120.604 121.223 0.051 0.000 2.156 237 L HA -0.204 4.152 4.340 0.026 0.000 0.208 237 L C 2.431 179.201 176.870 -0.165 0.000 1.095 237 L CA 1.298 56.085 54.840 -0.087 0.000 0.770 237 L CB -0.428 41.652 42.059 0.035 0.000 0.914 237 L HN 0.333 nan 8.230 nan 0.000 0.439 238 M N -0.576 118.965 119.600 -0.098 0.000 2.132 238 M HA -0.152 4.344 4.480 0.026 0.000 0.263 238 M C 2.441 178.676 176.300 -0.108 0.000 1.065 238 M CA 2.202 57.445 55.300 -0.096 0.000 1.122 238 M CB -0.606 31.968 32.600 -0.044 0.000 1.365 238 M HN 0.371 nan 8.290 nan 0.000 0.411 239 T N -0.560 113.923 114.554 -0.117 0.000 2.788 239 T HA -0.114 4.252 4.350 0.026 0.000 0.268 239 T C 1.667 176.272 174.700 -0.158 0.000 1.044 239 T CA 1.061 63.087 62.100 -0.122 0.000 1.139 239 T CB -0.744 68.053 68.868 -0.117 0.000 0.867 239 T HN 0.366 nan 8.240 nan 0.000 0.454 240 L N 0.852 121.932 121.223 -0.237 0.000 2.465 240 L HA 0.220 4.576 4.340 0.026 0.000 0.224 240 L C 2.174 178.956 176.870 -0.147 0.000 1.145 240 L CA 0.676 55.386 54.840 -0.215 0.000 0.834 240 L CB -0.853 41.029 42.059 -0.295 0.000 0.944 240 L HN 0.678 nan 8.230 nan 0.000 0.451 241 G N -0.242 108.473 108.800 -0.142 0.000 2.143 241 G HA2 -0.273 3.703 3.960 0.026 0.000 0.248 241 G HA3 -0.273 3.703 3.960 0.026 0.000 0.248 241 G C 1.017 175.828 174.900 -0.149 0.000 0.991 241 G CA 0.299 45.329 45.100 -0.118 0.000 0.689 241 G HN 0.249 nan 8.290 nan 0.000 0.522 242 K N -0.650 119.616 120.400 -0.224 0.000 2.296 242 K HA 0.132 4.468 4.320 0.026 0.000 0.200 242 K C 1.170 177.458 176.600 -0.520 0.000 1.048 242 K CA 1.386 57.465 56.287 -0.347 0.000 0.966 242 K CB 0.265 32.506 32.500 -0.432 0.000 0.754 242 K HN 0.512 nan 8.250 nan 0.000 0.466 243 T N -0.427 113.888 114.554 -0.397 0.000 2.711 243 T HA 0.265 4.631 4.350 0.026 0.000 0.302 243 T C -1.411 173.201 174.700 -0.148 0.000 1.373 243 T CA -0.556 61.358 62.100 -0.310 0.000 1.000 243 T CB 1.681 70.288 68.868 -0.435 0.000 1.483 243 T HN 0.230 nan 8.240 nan 0.000 0.499 244 T N -0.986 113.521 114.554 -0.078 0.000 2.864 244 T HA 0.757 5.123 4.350 0.026 0.000 0.289 244 T C 1.500 176.194 174.700 -0.009 0.000 1.082 244 T CA 0.002 62.079 62.100 -0.037 0.000 1.009 244 T CB 1.053 69.907 68.868 -0.023 0.000 1.234 244 T HN 0.808 nan 8.240 nan 0.000 0.526 245 A N 0.493 123.314 122.820 0.003 0.000 1.940 245 A HA 0.228 4.564 4.320 0.026 0.000 0.219 245 A C 2.492 180.090 177.584 0.022 0.000 1.176 245 A CA 1.995 54.043 52.037 0.018 0.000 0.631 245 A CB -1.502 17.510 19.000 0.020 0.000 0.814 245 A HN 1.338 nan 8.150 nan 0.000 0.446 246 A N -0.307 122.523 122.820 0.017 0.000 2.066 246 A HA 0.072 4.408 4.320 0.026 0.000 0.218 246 A C 2.109 179.713 177.584 0.034 0.000 1.157 246 A CA 1.899 53.949 52.037 0.021 0.000 0.670 246 A CB -0.425 18.584 19.000 0.015 0.000 0.804 246 A HN 1.016 nan 8.150 nan 0.000 0.453 247 S N -2.078 113.645 115.700 0.039 0.000 2.603 247 S HA 0.530 5.016 4.470 0.026 0.000 0.232 247 S C 1.572 176.232 174.600 0.101 0.000 1.016 247 S CA 0.566 58.805 58.200 0.065 0.000 0.976 247 S CB 0.195 63.433 63.200 0.064 0.000 0.921 247 S HN 0.641 nan 8.310 nan 0.000 0.516 248 A N 1.085 123.953 122.820 0.081 0.000 1.933 248 A HA -0.066 4.270 4.320 0.026 0.000 0.218 248 A C 2.351 180.029 177.584 0.157 0.000 1.175 248 A CA 1.400 53.505 52.037 0.113 0.000 0.628 248 A CB -1.446 17.597 19.000 0.072 0.000 0.814 248 A HN 0.688 nan 8.150 nan 0.000 0.444 249 c N -0.895 117.772 118.600 0.112 0.000 2.429 249 c HA -0.057 4.529 4.570 0.026 0.000 0.277 249 c C 2.798 176.954 174.090 0.109 0.000 1.262 249 c CA 1.430 57.820 56.329 0.101 0.000 1.733 249 c CB -1.277 41.275 42.510 0.070 0.000 2.010 249 c HN 0.669 nan 8.230 nan 0.000 0.483 250 R N -1.473 119.092 120.500 0.108 0.000 2.081 250 R HA -0.149 4.207 4.340 0.026 0.000 0.235 250 R C 2.214 178.585 176.300 0.118 0.000 1.131 250 R CA 2.200 58.359 56.100 0.098 0.000 0.960 250 R CB -0.659 29.696 30.300 0.091 0.000 0.856 250 R HN 0.779 nan 8.270 nan 0.000 0.436 251 Y N 0.722 121.051 120.300 0.049 0.000 2.145 251 Y HA -0.185 4.380 4.550 0.026 0.000 0.286 251 Y C 1.858 177.799 175.900 0.068 0.000 1.145 251 Y CA 1.706 59.839 58.100 0.054 0.000 1.148 251 Y CB -0.103 38.386 38.460 0.049 0.000 0.981 251 Y HN -0.001 nan 8.280 nan 0.000 0.507 252 I N -0.026 120.668 120.570 0.206 0.000 2.226 252 I HA -0.352 3.833 4.170 0.026 0.000 0.245 252 I C 2.645 178.796 176.117 0.057 0.000 1.100 252 I CA 1.295 62.679 61.300 0.139 0.000 1.374 252 I CB -0.694 37.411 38.000 0.176 0.000 1.057 252 I HN 0.346 nan 8.210 nan 0.000 0.413 253 A N 0.354 123.208 122.820 0.057 0.000 1.902 253 A HA -0.229 4.107 4.320 0.026 0.000 0.217 253 A C 1.916 179.504 177.584 0.006 0.000 1.181 253 A CA 1.991 54.056 52.037 0.046 0.000 0.623 253 A CB -0.569 18.462 19.000 0.051 0.000 0.818 253 A HN 0.334 nan 8.150 nan 0.000 0.443 254 D N -0.404 119.968 120.400 -0.047 0.000 2.178 254 D HA -0.099 4.557 4.640 0.026 0.000 0.201 254 D C 1.908 178.141 176.300 -0.112 0.000 0.980 254 D CA 1.965 55.914 54.000 -0.086 0.000 0.842 254 D CB -0.354 40.367 40.800 -0.131 0.000 0.948 254 D HN 0.626 nan 8.370 nan 0.000 0.472 255 T N -2.571 111.882 114.554 -0.168 0.000 3.092 255 T HA 0.542 4.908 4.350 0.026 0.000 0.258 255 T C 0.740 175.499 174.700 0.099 0.000 1.031 255 T CA -0.240 61.795 62.100 -0.108 0.000 0.925 255 T CB 0.225 68.911 68.868 -0.303 0.000 1.036 255 T HN 0.071 nan 8.240 nan 0.000 0.544 256 A N 1.768 124.647 122.820 0.097 0.000 2.406 256 A HA 0.415 4.751 4.320 0.026 0.000 0.243 256 A C 0.213 177.881 177.584 0.140 0.000 1.082 256 A CA -0.564 51.572 52.037 0.164 0.000 0.786 256 A CB -0.303 18.768 19.000 0.118 0.000 1.029 256 A HN 0.607 nan 8.150 nan 0.000 0.495 257 N N 0.555 119.309 118.700 0.090 0.000 2.468 257 N HA 0.239 4.995 4.740 0.026 0.000 0.265 257 N C -0.633 174.878 175.510 0.002 0.000 1.199 257 N CA 0.438 53.468 53.050 -0.033 0.000 0.928 257 N CB 0.469 38.882 38.487 -0.124 0.000 1.059 257 N HN 0.503 nan 8.380 nan 0.000 0.467 258 K N 1.183 121.577 120.400 -0.010 0.000 2.244 258 K HA 0.384 4.720 4.320 0.026 0.000 0.260 258 K C 0.570 177.158 176.600 -0.020 0.000 0.951 258 K CA -0.764 55.521 56.287 -0.003 0.000 0.826 258 K CB 1.860 34.363 32.500 0.005 0.000 1.108 258 K HN 0.704 nan 8.250 nan 0.000 0.433 259 G N 2.433 111.218 108.800 -0.025 0.000 2.160 259 G HA2 -0.232 3.744 3.960 0.026 0.000 0.251 259 G HA3 -0.232 3.744 3.960 0.026 0.000 0.251 259 G C 0.069 174.941 174.900 -0.046 0.000 1.008 259 G CA 0.285 45.364 45.100 -0.036 0.000 0.724 259 G HN 0.748 nan 8.290 nan 0.000 0.514 260 D N -0.417 119.951 120.400 -0.054 0.000 2.367 260 D HA 0.177 4.833 4.640 0.026 0.000 0.207 260 D C 1.519 177.775 176.300 -0.073 0.000 1.034 260 D CA 0.166 54.132 54.000 -0.056 0.000 0.861 260 D CB 0.417 41.185 40.800 -0.053 0.000 0.943 260 D HN 0.476 nan 8.370 nan 0.000 0.515 261 L N 1.222 122.378 121.223 -0.111 0.000 2.334 261 L HA 0.249 4.605 4.340 0.026 0.000 0.277 261 L C 0.853 177.636 176.870 -0.145 0.000 1.075 261 L CA -0.516 54.229 54.840 -0.159 0.000 0.804 261 L CB 1.455 43.336 42.059 -0.298 0.000 1.174 261 L HN -0.127 nan 8.230 nan 0.000 0.438 262 S N 0.811 116.434 115.700 -0.129 0.000 2.687 262 S HA 0.312 4.798 4.470 0.026 0.000 0.283 262 S C 0.375 174.897 174.600 -0.129 0.000 1.170 262 S CA -0.623 57.513 58.200 -0.107 0.000 1.008 262 S CB 1.360 64.514 63.200 -0.077 0.000 1.026 262 S HN 0.741 nan 8.310 nan 0.000 0.541 263 N N -0.336 118.303 118.700 -0.102 0.000 2.735 263 N HA -0.128 4.628 4.740 0.026 0.000 0.248 263 N C -0.971 174.460 175.510 -0.131 0.000 1.083 263 N CA 0.421 53.409 53.050 -0.104 0.000 0.703 263 N CB -1.466 36.965 38.487 -0.094 0.000 1.005 263 N HN 0.647 nan 8.380 nan 0.000 0.550 264 I N 1.205 121.694 120.570 -0.136 0.000 2.312 264 I HA 0.282 4.467 4.170 0.026 0.000 0.291 264 I C -1.466 174.604 176.117 -0.077 0.000 1.031 264 I CA -1.777 59.446 61.300 -0.127 0.000 1.293 264 I CB 0.315 38.221 38.000 -0.156 0.000 1.403 264 I HN 0.041 nan 8.210 nan 0.000 0.484 265 P HA 0.018 nan 4.420 nan 0.000 0.266 265 P C -0.171 177.152 177.300 0.038 0.000 1.195 265 P CA -0.252 62.791 63.100 -0.096 0.000 0.768 265 P CB 0.308 31.815 31.700 -0.322 0.000 0.838 266 F N 2.275 122.195 119.950 -0.051 0.000 2.604 266 F HA 0.210 4.752 4.527 0.026 0.000 0.393 266 F C 1.616 177.428 175.800 0.020 0.000 1.043 266 F CA 2.241 60.233 58.000 -0.012 0.000 1.227 266 F CB -0.275 38.717 39.000 -0.013 0.000 1.016 266 F HN 0.661 nan 8.300 nan 0.000 0.556 267 G N 2.823 111.420 108.800 -0.338 0.000 2.195 267 G HA2 -0.221 3.755 3.960 0.026 0.000 0.224 267 G HA3 -0.221 3.755 3.960 0.026 0.000 0.224 267 G C 0.246 175.129 174.900 -0.028 0.000 0.990 267 G CA 0.019 45.023 45.100 -0.160 0.000 0.639 267 G HN 0.825 nan 8.290 nan 0.000 0.514 268 T N 1.683 116.247 114.554 0.017 0.000 2.867 268 T HA 0.578 4.944 4.350 0.026 0.000 0.282 268 T C 0.773 175.530 174.700 0.094 0.000 1.000 268 T CA 0.142 62.312 62.100 0.116 0.000 1.042 268 T CB 2.133 71.136 68.868 0.225 0.000 0.973 268 T HN 1.362 nan 8.240 nan 0.000 0.465 269 V N 2.160 122.157 119.914 0.140 0.000 2.788 269 V HA 0.194 4.330 4.120 0.026 0.000 0.307 269 V C 0.400 176.596 176.094 0.170 0.000 1.069 269 V CA -0.396 61.981 62.300 0.128 0.000 1.173 269 V CB -0.035 31.869 31.823 0.136 0.000 0.925 269 V HN 0.955 nan 8.190 nan 0.000 0.492 270 N N 4.115 122.853 118.700 0.064 0.000 3.091 270 N HA 0.576 5.332 4.740 0.026 0.000 0.255 270 N C -1.105 174.427 175.510 0.036 0.000 1.204 270 N CA -0.461 52.588 53.050 -0.002 0.000 0.990 270 N CB 0.156 38.612 38.487 -0.052 0.000 1.260 270 N HN 0.785 nan 8.380 nan 0.000 0.502 271 L N 2.523 123.823 121.223 0.128 0.000 2.438 271 L HA 0.513 4.869 4.340 0.026 0.000 0.270 271 L C -1.308 175.681 176.870 0.198 0.000 0.972 271 L CA -0.984 53.940 54.840 0.139 0.000 0.831 271 L CB 2.016 44.160 42.059 0.143 0.000 1.273 271 L HN 0.258 nan 8.230 nan 0.000 0.405 272 L N 3.186 124.490 121.223 0.136 0.000 2.356 272 L HA 0.776 5.132 4.340 0.026 0.000 0.277 272 L C 0.252 177.219 176.870 0.161 0.000 0.996 272 L CA -0.152 54.779 54.840 0.152 0.000 0.822 272 L CB 1.691 43.802 42.059 0.087 0.000 1.256 272 L HN 0.693 nan 8.230 nan 0.000 0.413 273 A N 4.247 127.168 122.820 0.168 0.000 2.565 273 A HA 0.286 4.621 4.320 0.026 0.000 0.237 273 A C -1.181 176.555 177.584 0.254 0.000 1.053 273 A CA 0.587 52.732 52.037 0.180 0.000 0.755 273 A CB -0.385 18.700 19.000 0.141 0.000 0.980 273 A HN 0.795 nan 8.150 nan 0.000 0.506 274 Y N 2.003 122.364 120.300 0.102 0.000 2.442 274 Y HA 0.306 4.872 4.550 0.026 0.000 0.330 274 Y C 0.580 176.575 175.900 0.158 0.000 1.100 274 Y CA -1.039 57.132 58.100 0.117 0.000 1.034 274 Y CB 1.155 39.674 38.460 0.099 0.000 1.285 274 Y HN 0.827 nan 8.280 nan 0.000 0.440 275 N N 3.051 121.673 118.700 -0.131 0.000 2.467 275 N HA -0.089 4.667 4.740 0.026 0.000 0.184 275 N C -0.485 174.878 175.510 -0.245 0.000 1.106 275 N CA 0.557 53.557 53.050 -0.084 0.000 0.892 275 N CB -0.107 38.381 38.487 0.002 0.000 0.969 275 N HN 0.743 nan 8.380 nan 0.000 0.454 276 N N -0.132 117.941 118.700 -1.045 0.000 2.696 276 N HA -0.270 4.486 4.740 0.026 0.000 0.249 276 N C -1.213 174.229 175.510 -0.112 0.000 1.090 276 N CA 0.659 53.289 53.050 -0.700 0.000 0.716 276 N CB -1.302 37.011 38.487 -0.290 0.000 1.020 276 N HN 0.527 nan 8.380 nan 0.000 0.548 277 Y N 1.277 121.510 120.300 -0.110 0.000 2.359 277 Y HA 0.321 4.886 4.550 0.025 0.000 0.334 277 Y C 0.537 176.456 175.900 0.031 0.000 1.058 277 Y CA 0.137 58.261 58.100 0.039 0.000 1.244 277 Y CB 0.479 39.008 38.460 0.115 0.000 1.187 277 Y HN 0.219 nan 8.280 nan 0.000 0.510 278 Q N 5.593 125.035 119.800 -0.597 0.000 2.400 278 Q HA 0.763 5.119 4.340 0.026 0.000 0.255 278 Q C 0.120 175.574 176.000 -0.909 0.000 1.008 278 Q CA -0.406 55.075 55.803 -0.537 0.000 0.841 278 Q CB 0.558 nan 28.738 nan 0.000 1.220 278 Q HN 1.161 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.348 122.820 -0.787 0.000 2.254 279 A HA 0.000 4.336 4.320 0.026 0.000 0.244 279 A CA 0.000 51.726 52.037 -0.518 0.000 0.836 279 A CB 0.000 18.830 19.000 -0.284 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486