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 1uw9_1_A DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VTEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLF LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT VVGKLEGERE VTLGFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSACK WSPELAAACE DATA SEQUENCE VWKEIKFEFD TIDKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.618 177.584 0.056 0.000 1.274 11 A CA 0.000 52.057 52.037 0.033 0.000 0.836 11 A CB 0.000 19.019 19.000 0.031 0.000 0.831 12 G N 0.447 109.281 108.800 0.056 0.000 2.580 12 G HA2 0.543 4.503 3.960 -0.001 0.000 0.278 12 G HA3 0.543 4.503 3.960 -0.001 0.000 0.278 12 G C -0.191 174.801 174.900 0.154 0.000 1.212 12 G CA -0.554 44.601 45.100 0.092 0.000 0.939 12 G HN 1.335 nan 8.290 nan 0.000 0.513 13 F N 0.712 120.683 119.950 0.034 0.000 2.467 13 F HA 0.445 4.971 4.527 -0.000 0.000 0.362 13 F C 0.387 176.204 175.800 0.027 0.000 1.090 13 F CA -0.847 57.185 58.000 0.053 0.000 1.202 13 F CB 0.866 39.925 39.000 0.098 0.000 1.113 13 F HN 0.165 nan 8.300 nan 0.000 0.541 14 K N 6.307 126.481 120.400 -0.376 0.000 2.507 14 K HA 0.603 4.922 4.320 -0.001 0.000 0.253 14 K C -0.798 175.398 176.600 -0.673 0.000 0.969 14 K CA -0.653 55.329 56.287 -0.509 0.000 0.908 14 K CB 1.127 33.505 32.500 -0.203 0.000 1.127 14 K HN 0.830 nan 8.250 nan 0.000 0.437 15 A N 2.493 124.755 122.820 -0.931 0.000 2.445 15 A HA 0.605 4.925 4.320 -0.001 0.000 0.242 15 A C 0.443 177.887 177.584 -0.233 0.000 1.075 15 A CA 0.866 52.586 52.037 -0.528 0.000 0.777 15 A CB 0.147 18.928 19.000 -0.366 0.000 1.013 15 A HN 0.953 nan 8.150 nan 0.000 0.493 16 G N -0.712 108.004 108.800 -0.139 0.000 2.357 16 G HA2 0.332 4.292 3.960 -0.001 0.000 0.643 16 G HA3 0.332 4.292 3.960 -0.001 0.000 0.643 16 G C -0.964 173.867 174.900 -0.115 0.000 1.358 16 G CA -0.441 44.596 45.100 -0.105 0.000 0.986 16 G HN 1.383 nan 8.290 nan 0.000 0.620 17 V N 1.586 121.459 119.914 -0.069 0.000 2.498 17 V HA 0.629 4.749 4.120 -0.001 0.000 0.279 17 V C 0.701 176.760 176.094 -0.058 0.000 1.048 17 V CA 0.610 62.873 62.300 -0.061 0.000 0.967 17 V CB 1.100 32.958 31.823 0.057 0.000 0.988 17 V HN 1.047 nan 8.190 nan 0.000 0.473 18 K N 1.991 122.336 120.400 -0.092 0.000 2.466 18 K HA 0.605 4.925 4.320 -0.001 0.000 0.260 18 K C -1.368 175.168 176.600 -0.107 0.000 1.011 18 K CA -1.088 55.157 56.287 -0.070 0.000 0.871 18 K CB 1.662 34.133 32.500 -0.048 0.000 1.404 18 K HN 0.326 nan 8.250 nan 0.000 0.450 19 D N 1.117 121.487 120.400 -0.050 0.000 2.488 19 D HA 0.001 4.641 4.640 -0.001 0.000 0.238 19 D C 0.595 176.901 176.300 0.010 0.000 1.138 19 D CA 0.276 54.262 54.000 -0.023 0.000 0.873 19 D CB 0.175 40.994 40.800 0.030 0.000 1.183 19 D HN 0.446 nan 8.370 nan 0.000 0.458 20 Y N 1.447 121.800 120.300 0.088 0.000 2.207 20 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 20 Y C 2.408 178.427 175.900 0.199 0.000 1.156 20 Y CA 1.344 59.535 58.100 0.152 0.000 1.182 20 Y CB -0.292 38.190 38.460 0.038 0.000 0.979 20 Y HN 0.470 nan 8.280 nan 0.000 0.521 21 R N 0.461 121.121 120.500 0.266 0.000 2.193 21 R HA -0.137 4.203 4.340 -0.001 0.000 0.229 21 R C 1.661 178.076 176.300 0.192 0.000 1.110 21 R CA 1.562 57.794 56.100 0.220 0.000 0.988 21 R CB -1.046 29.319 30.300 0.108 0.000 0.871 21 R HN 0.367 nan 8.270 nan 0.000 0.458 22 L N 0.717 122.019 121.223 0.132 0.000 2.201 22 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 22 L C 1.493 178.374 176.870 0.018 0.000 1.105 22 L CA 1.415 56.296 54.840 0.069 0.000 0.775 22 L CB -0.133 41.949 42.059 0.039 0.000 0.913 22 L HN 0.311 nan 8.230 nan 0.000 0.440 23 T N -3.175 111.383 114.554 0.006 0.000 2.987 23 T HA 0.055 4.405 4.350 -0.001 0.000 0.248 23 T C 0.957 175.428 174.700 -0.381 0.000 0.997 23 T CA 0.246 62.198 62.100 -0.247 0.000 1.013 23 T CB 0.177 68.791 68.868 -0.423 0.000 1.077 23 T HN 0.119 nan 8.240 nan 0.000 0.483 24 Y N -0.338 120.003 120.300 0.069 0.000 2.481 24 Y HA 0.417 4.967 4.550 -0.000 0.000 0.247 24 Y C -0.011 175.937 175.900 0.081 0.000 1.151 24 Y CA -1.134 56.989 58.100 0.038 0.000 1.238 24 Y CB 0.475 38.954 38.460 0.032 0.000 1.179 24 Y HN 0.166 nan 8.280 nan 0.000 0.524 25 Y N 2.274 122.620 120.300 0.077 0.000 2.434 25 Y HA 0.404 4.953 4.550 -0.001 0.000 0.341 25 Y C 0.024 175.942 175.900 0.029 0.000 0.965 25 Y CA -1.462 56.664 58.100 0.043 0.000 1.205 25 Y CB 0.625 39.105 38.460 0.033 0.000 1.121 25 Y HN 0.034 nan 8.280 nan 0.000 0.507 26 T N 5.510 119.867 114.554 -0.328 0.000 3.327 26 T HA 0.278 4.628 4.350 -0.001 0.000 0.373 26 T C -2.312 172.228 174.700 -0.266 0.000 1.589 26 T CA -1.863 60.075 62.100 -0.271 0.000 1.497 26 T CB 1.031 69.827 68.868 -0.121 0.000 1.032 26 T HN 0.463 nan 8.240 nan 0.000 0.640 27 P HA 0.050 nan 4.420 nan 0.000 0.234 27 P C 0.195 177.462 177.300 -0.056 0.000 1.167 27 P CA 0.694 63.618 63.100 -0.293 0.000 0.763 27 P CB 0.254 31.733 31.700 -0.368 0.000 0.835 28 D N -2.005 118.371 120.400 -0.041 0.000 2.369 28 D HA 0.008 4.648 4.640 -0.001 0.000 0.211 28 D C 0.382 176.704 176.300 0.036 0.000 1.077 28 D CA -0.340 53.660 54.000 -0.000 0.000 0.842 28 D CB -0.427 40.363 40.800 -0.017 0.000 0.947 28 D HN 0.179 nan 8.370 nan 0.000 0.509 29 Y N 1.949 122.215 120.300 -0.056 0.000 2.526 29 Y HA 0.110 4.659 4.550 -0.001 0.000 0.330 29 Y C -0.157 175.679 175.900 -0.107 0.000 1.156 29 Y CA -0.167 57.888 58.100 -0.075 0.000 1.419 29 Y CB 0.572 38.992 38.460 -0.066 0.000 1.250 29 Y HN -0.336 nan 8.280 nan 0.000 0.540 30 V N 8.612 128.109 119.914 -0.695 0.000 2.364 30 V HA 0.208 4.328 4.120 -0.001 0.000 0.272 30 V C -0.235 175.204 176.094 -1.092 0.000 1.036 30 V CA -0.769 61.138 62.300 -0.656 0.000 0.880 30 V CB 0.754 32.352 31.823 -0.375 0.000 0.991 30 V HN 0.744 nan 8.190 nan 0.000 0.460 31 V N 4.270 123.684 119.914 -0.834 0.000 2.843 31 V HA 0.398 4.518 4.120 -0.001 0.000 0.305 31 V C 0.428 176.286 176.094 -0.393 0.000 1.065 31 V CA -0.500 61.406 62.300 -0.656 0.000 1.116 31 V CB 0.169 31.692 31.823 -0.500 0.000 0.968 31 V HN 0.833 nan 8.190 nan 0.000 0.487 32 R N 2.564 122.930 120.500 -0.224 0.000 2.500 32 R HA 0.324 4.664 4.340 -0.001 0.000 0.277 32 R C 0.353 176.603 176.300 -0.084 0.000 1.026 32 R CA -0.578 55.448 56.100 -0.123 0.000 1.058 32 R CB 0.777 31.052 30.300 -0.042 0.000 1.078 32 R HN 0.774 nan 8.270 nan 0.000 0.509 33 D N 0.579 120.940 120.400 -0.064 0.000 2.378 33 D HA -0.096 4.544 4.640 -0.001 0.000 0.222 33 D C 1.335 177.620 176.300 -0.026 0.000 0.980 33 D CA 1.384 55.356 54.000 -0.045 0.000 0.907 33 D CB 0.160 40.943 40.800 -0.029 0.000 0.899 33 D HN 0.629 nan 8.370 nan 0.000 0.527 34 T N -2.784 111.764 114.554 -0.010 0.000 3.040 34 T HA 0.041 4.390 4.350 -0.001 0.000 0.250 34 T C 0.505 175.216 174.700 0.018 0.000 1.058 34 T CA -0.530 61.578 62.100 0.014 0.000 0.988 34 T CB 0.443 69.332 68.868 0.035 0.000 0.993 34 T HN -0.245 nan 8.240 nan 0.000 0.519 35 D N 1.772 122.178 120.400 0.012 0.000 2.414 35 D HA 0.327 4.966 4.640 -0.001 0.000 0.242 35 D C -0.186 176.109 176.300 -0.007 0.000 1.129 35 D CA -0.403 53.624 54.000 0.046 0.000 0.885 35 D CB 0.671 41.505 40.800 0.058 0.000 1.198 35 D HN 0.185 nan 8.370 nan 0.000 0.437 36 I N 2.219 122.811 120.570 0.036 0.000 2.371 36 I HA 0.129 4.298 4.170 -0.001 0.000 0.290 36 I C 0.073 176.235 176.117 0.075 0.000 1.028 36 I CA -0.099 61.160 61.300 -0.068 0.000 1.345 36 I CB 0.480 38.301 38.000 -0.299 0.000 1.407 36 I HN 0.061 nan 8.210 nan 0.000 0.501 37 L N 6.099 127.235 121.223 -0.146 0.000 2.334 37 L HA 0.881 5.220 4.340 -0.001 0.000 0.276 37 L C -0.067 176.704 176.870 -0.166 0.000 1.014 37 L CA -0.816 53.936 54.840 -0.147 0.000 0.815 37 L CB 1.539 43.302 42.059 -0.493 0.000 1.268 37 L HN 0.648 nan 8.230 nan 0.000 0.428 38 A N 1.945 124.876 122.820 0.185 0.000 2.355 38 A HA 0.861 5.180 4.320 -0.001 0.000 0.317 38 A C -0.590 177.102 177.584 0.180 0.000 1.094 38 A CA -0.542 51.558 52.037 0.106 0.000 0.764 38 A CB 1.652 20.674 19.000 0.037 0.000 1.230 38 A HN 0.761 nan 8.150 nan 0.000 0.448 39 A N 1.976 124.792 122.820 -0.008 0.000 2.256 39 A HA 0.712 5.032 4.320 -0.001 0.000 0.317 39 A C -1.133 176.124 177.584 -0.546 0.000 1.318 39 A CA -0.257 51.539 52.037 -0.403 0.000 0.894 39 A CB -0.239 18.364 19.000 -0.663 0.000 1.165 39 A HN 0.622 nan 8.150 nan 0.000 0.525 40 F N 1.673 121.428 119.950 -0.325 0.000 2.411 40 F HA 0.435 4.961 4.527 -0.000 0.000 0.352 40 F C 0.949 176.602 175.800 -0.244 0.000 1.123 40 F CA -0.332 57.517 58.000 -0.252 0.000 1.044 40 F CB 1.588 40.452 39.000 -0.227 0.000 1.135 40 F HN 0.605 nan 8.300 nan 0.000 0.461 41 R N 5.513 126.002 120.500 -0.019 0.000 2.242 41 R HA 0.392 4.731 4.340 -0.001 0.000 0.334 41 R C -0.810 175.503 176.300 0.023 0.000 1.071 41 R CA -0.173 55.926 56.100 -0.002 0.000 0.922 41 R CB 0.435 30.734 30.300 -0.002 0.000 1.023 41 R HN 0.837 nan 8.270 nan 0.000 0.458 42 M N 3.859 123.481 119.600 0.036 0.000 2.321 42 M HA 0.299 4.778 4.480 -0.001 0.000 0.315 42 M C -1.329 175.022 176.300 0.085 0.000 1.052 42 M CA -0.292 55.017 55.300 0.015 0.000 0.936 42 M CB 2.292 34.877 32.600 -0.026 0.000 1.639 42 M HN 0.423 nan 8.290 nan 0.000 0.433 43 T N 6.248 120.836 114.554 0.057 0.000 2.977 43 T HA 0.471 4.820 4.350 -0.001 0.000 0.346 43 T C -2.664 172.075 174.700 0.065 0.000 1.140 43 T CA -1.107 61.041 62.100 0.080 0.000 1.040 43 T CB 0.766 69.671 68.868 0.062 0.000 1.046 43 T HN 0.444 nan 8.240 nan 0.000 0.494 44 P HA 0.177 nan 4.420 nan 0.000 0.274 44 P C 0.070 177.397 177.300 0.044 0.000 1.237 44 P CA -0.658 62.465 63.100 0.038 0.000 0.793 44 P CB 0.591 32.303 31.700 0.020 0.000 0.977 45 Q N 2.030 121.848 119.800 0.029 0.000 2.421 45 Q HA 0.153 4.493 4.340 -0.001 0.000 0.255 45 Q C -1.910 174.107 176.000 0.029 0.000 1.013 45 Q CA -1.342 54.479 55.803 0.030 0.000 0.895 45 Q CB -0.625 28.130 28.738 0.028 0.000 1.271 45 Q HN 0.358 nan 8.270 nan 0.000 0.460 46 P HA -0.067 nan 4.420 nan 0.000 0.262 46 P C 0.537 177.848 177.300 0.019 0.000 1.182 46 P CA 0.977 64.092 63.100 0.025 0.000 0.761 46 P CB 0.246 31.959 31.700 0.021 0.000 0.795 47 G N 1.504 110.314 108.800 0.016 0.000 2.176 47 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.253 47 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.253 47 G C -0.102 174.800 174.900 0.002 0.000 0.979 47 G CA -0.087 45.019 45.100 0.009 0.000 0.641 47 G HN 0.541 nan 8.290 nan 0.000 0.530 48 V N 2.436 122.349 119.914 -0.002 0.000 2.333 48 V HA 0.441 4.560 4.120 -0.001 0.000 0.274 48 V C -1.610 174.450 176.094 -0.058 0.000 1.028 48 V CA -1.636 60.653 62.300 -0.018 0.000 0.851 48 V CB 1.396 33.214 31.823 -0.009 0.000 1.000 48 V HN 0.123 nan 8.190 nan 0.000 0.456 49 P HA 0.127 nan 4.420 nan 0.000 0.266 49 P C -1.855 175.302 177.300 -0.239 0.000 1.195 49 P CA -1.129 61.885 63.100 -0.143 0.000 0.768 49 P CB 0.230 31.852 31.700 -0.130 0.000 0.838 50 P HA -0.181 nan 4.420 nan 0.000 0.218 50 P C 1.000 178.024 177.300 -0.461 0.000 1.148 50 P CA 1.514 64.274 63.100 -0.567 0.000 0.822 50 P CB 0.190 31.206 31.700 -1.139 0.000 0.784 51 E N 0.007 119.913 120.200 -0.489 0.000 2.077 51 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 51 E C 2.113 178.461 176.600 -0.421 0.000 0.989 51 E CA 1.254 57.241 56.400 -0.689 0.000 0.800 51 E CB -0.677 28.500 29.700 -0.872 0.000 0.746 51 E HN 0.249 nan 8.360 nan 0.000 0.452 52 E N -0.035 120.013 120.200 -0.253 0.000 2.072 52 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 52 E C 1.911 178.437 176.600 -0.124 0.000 0.985 52 E CA 0.953 57.290 56.400 -0.106 0.000 0.801 52 E CB -0.547 29.129 29.700 -0.039 0.000 0.750 52 E HN 0.298 nan 8.360 nan 0.000 0.452 53 C N -0.322 118.869 119.300 -0.183 0.000 2.446 53 C HA 0.058 4.517 4.460 -0.001 0.000 0.277 53 C C 2.672 177.489 174.990 -0.289 0.000 1.275 53 C CA 1.365 60.253 59.018 -0.216 0.000 1.727 53 C CB -1.386 26.241 27.740 -0.189 0.000 2.010 53 C HN 0.638 nan 8.230 nan 0.000 0.486 54 G N -0.105 108.537 108.800 -0.264 0.000 2.418 54 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.217 54 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.217 54 G C 1.949 176.721 174.900 -0.212 0.000 1.158 54 G CA 1.082 46.041 45.100 -0.234 0.000 0.771 54 G HN 0.709 nan 8.290 nan 0.000 0.545 55 A N 1.187 123.921 122.820 -0.142 0.000 1.902 55 A HA 0.286 4.605 4.320 -0.001 0.000 0.217 55 A C 2.828 180.221 177.584 -0.317 0.000 1.181 55 A CA 2.197 54.206 52.037 -0.045 0.000 0.623 55 A CB -0.808 18.270 19.000 0.130 0.000 0.818 55 A HN 0.780 nan 8.150 nan 0.000 0.443 56 A N -0.474 122.025 122.820 -0.535 0.000 1.883 56 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 56 A C 2.242 179.212 177.584 -1.023 0.000 1.186 56 A CA 1.912 53.242 52.037 -1.179 0.000 0.624 56 A CB -1.033 17.403 19.000 -0.940 0.000 0.822 56 A HN 0.405 nan 8.150 nan 0.000 0.444 57 V N -0.187 119.275 119.914 -0.753 0.000 2.287 57 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 57 V C 3.068 178.838 176.094 -0.539 0.000 1.053 57 V CA 2.069 63.930 62.300 -0.731 0.000 1.027 57 V CB -1.258 30.069 31.823 -0.827 0.000 0.646 57 V HN 0.638 nan 8.190 nan 0.000 0.447 58 A N -0.175 122.397 122.820 -0.414 0.000 1.902 58 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 58 A C 2.421 179.797 177.584 -0.347 0.000 1.181 58 A CA 2.167 54.046 52.037 -0.263 0.000 0.623 58 A CB -0.804 18.123 19.000 -0.121 0.000 0.818 58 A HN 0.571 nan 8.150 nan 0.000 0.443 59 A N -0.429 121.970 122.820 -0.700 0.000 1.858 59 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 59 A C 1.835 179.083 177.584 -0.559 0.000 1.190 59 A CA 1.539 52.888 52.037 -1.147 0.000 0.617 59 A CB -0.408 17.769 19.000 -1.373 0.000 0.827 59 A HN 0.474 nan 8.150 nan 0.000 0.443 60 E N 0.330 120.218 120.200 -0.519 0.000 2.502 60 E HA -0.016 4.333 4.350 -0.001 0.000 0.194 60 E C 1.198 177.721 176.600 -0.128 0.000 1.062 60 E CA 0.805 57.039 56.400 -0.277 0.000 0.867 60 E CB -0.033 29.439 29.700 -0.380 0.000 0.888 60 E HN 0.704 nan 8.360 nan 0.000 0.510 61 S N -0.978 114.661 115.700 -0.102 0.000 2.593 61 S HA 0.145 4.614 4.470 -0.001 0.000 0.236 61 S C 1.303 175.991 174.600 0.148 0.000 0.991 61 S CA 0.194 58.434 58.200 0.067 0.000 0.963 61 S CB 0.336 63.647 63.200 0.185 0.000 0.865 61 S HN 0.136 nan 8.310 nan 0.000 0.488 62 S N 1.418 117.158 115.700 0.067 0.000 4.640 62 S HA 0.179 4.649 4.470 -0.001 0.000 0.157 62 S C 1.319 175.941 174.600 0.038 0.000 0.963 62 S CA 0.589 58.845 58.200 0.094 0.000 1.235 62 S CB -0.212 63.092 63.200 0.173 0.000 1.848 62 S HN 0.531 nan 8.310 nan 0.000 0.751 63 T N -1.039 113.552 114.554 0.061 0.000 2.986 63 T HA 0.492 4.842 4.350 -0.001 0.000 0.264 63 T C 0.761 175.511 174.700 0.083 0.000 0.964 63 T CA 0.393 62.545 62.100 0.087 0.000 0.895 63 T CB 0.221 69.196 68.868 0.179 0.000 1.163 63 T HN 0.752 nan 8.240 nan 0.000 0.517 64 G N 0.258 109.062 108.800 0.008 0.000 2.441 64 G HA2 0.578 4.537 3.960 -0.001 0.000 0.334 64 G HA3 0.578 4.537 3.960 -0.001 0.000 0.334 64 G C -0.882 174.067 174.900 0.083 0.000 1.161 64 G CA -0.298 44.831 45.100 0.048 0.000 0.935 64 G HN 0.264 nan 8.290 nan 0.000 0.488 65 T N -0.997 113.639 114.554 0.137 0.000 2.645 65 T HA 0.427 4.776 4.350 -0.001 0.000 0.273 65 T C 0.638 175.474 174.700 0.226 0.000 0.960 65 T CA -0.459 61.771 62.100 0.218 0.000 1.051 65 T CB 0.779 69.729 68.868 0.137 0.000 1.366 65 T HN 0.682 nan 8.240 nan 0.000 0.536 66 W N 0.730 122.123 121.300 0.156 0.000 2.800 66 W HA 0.309 4.969 4.660 -0.000 0.000 0.249 66 W C 0.299 176.790 176.519 -0.047 0.000 1.294 66 W CA 0.403 57.795 57.345 0.078 0.000 1.402 66 W CB -1.008 28.521 29.460 0.115 0.000 1.126 66 W HN 0.544 nan 8.180 nan 0.000 0.652 67 T N 0.833 114.926 114.554 -0.769 0.000 2.883 67 T HA 0.333 4.682 4.350 -0.001 0.000 0.301 67 T C -0.491 173.977 174.700 -0.387 0.000 1.158 67 T CA -0.313 61.360 62.100 -0.713 0.000 1.007 67 T CB 1.831 69.889 68.868 -1.350 0.000 1.186 67 T HN -0.215 nan 8.240 nan 0.000 0.499 68 T N 2.614 117.053 114.554 -0.191 0.000 2.870 68 T HA 0.453 4.803 4.350 -0.001 0.000 0.300 68 T C 0.244 175.005 174.700 0.101 0.000 0.989 68 T CA -0.347 61.750 62.100 -0.006 0.000 1.139 68 T CB 0.161 69.070 68.868 0.068 0.000 0.920 68 T HN 0.675 nan 8.240 nan 0.000 0.537 69 V N 3.063 122.992 119.914 0.025 0.000 2.547 69 V HA 0.485 4.605 4.120 -0.001 0.000 0.299 69 V C 1.183 177.114 176.094 -0.271 0.000 1.040 69 V CA -1.144 61.081 62.300 -0.126 0.000 0.913 69 V CB 1.295 32.960 31.823 -0.264 0.000 0.992 69 V HN 1.051 nan 8.190 nan 0.000 0.449 70 W N 2.368 123.214 121.300 -0.755 0.000 2.467 70 W HA -0.082 4.578 4.660 -0.001 0.000 0.275 70 W C 1.436 177.708 176.519 -0.411 0.000 1.239 70 W CA 1.339 58.063 57.345 -1.034 0.000 1.266 70 W CB -1.637 26.865 29.460 -1.596 0.000 1.112 70 W HN 0.744 nan 8.180 nan 0.000 0.576 71 T N -0.863 113.062 114.554 -1.049 0.000 2.929 71 T HA -0.214 4.136 4.350 -0.001 0.000 0.271 71 T C 1.128 175.619 174.700 -0.349 0.000 1.085 71 T CA 1.559 63.117 62.100 -0.903 0.000 1.125 71 T CB -0.626 67.618 68.868 -1.039 0.000 0.874 71 T HN -0.080 nan 8.240 nan 0.000 0.494 72 D N 2.128 122.390 120.400 -0.230 0.000 2.172 72 D HA -0.080 4.560 4.640 -0.001 0.000 0.196 72 D C 2.323 178.607 176.300 -0.027 0.000 0.999 72 D CA 1.525 55.474 54.000 -0.086 0.000 0.856 72 D CB -0.926 39.858 40.800 -0.028 0.000 0.934 72 D HN 0.608 nan 8.370 nan 0.000 0.453 73 G N -0.001 108.802 108.800 0.006 0.000 2.509 73 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.218 73 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.218 73 G C 1.606 176.540 174.900 0.056 0.000 1.124 73 G CA 0.026 45.160 45.100 0.056 0.000 0.776 73 G HN 0.282 nan 8.290 nan 0.000 0.547 74 L N -0.288 120.955 121.223 0.034 0.000 2.418 74 L HA 0.175 4.514 4.340 -0.001 0.000 0.218 74 L C 1.654 178.541 176.870 0.027 0.000 1.125 74 L CA 0.449 55.312 54.840 0.038 0.000 0.835 74 L CB 0.029 42.101 42.059 0.022 0.000 0.953 74 L HN 0.217 nan 8.230 nan 0.000 0.454 75 T N -2.472 112.097 114.554 0.026 0.000 2.676 75 T HA 0.297 4.646 4.350 -0.001 0.000 0.269 75 T C -0.517 174.237 174.700 0.091 0.000 0.952 75 T CA -0.456 61.687 62.100 0.071 0.000 1.040 75 T CB 1.981 70.882 68.868 0.055 0.000 1.352 75 T HN -0.156 nan 8.240 nan 0.000 0.554 76 S N 1.622 117.416 115.700 0.156 0.000 2.577 76 S HA 0.366 4.836 4.470 -0.001 0.000 0.294 76 S C 0.885 175.543 174.600 0.096 0.000 1.161 76 S CA -0.695 57.549 58.200 0.074 0.000 1.143 76 S CB 0.231 63.427 63.200 -0.006 0.000 0.991 76 S HN 0.572 nan 8.310 nan 0.000 0.475 77 L N 4.299 125.557 121.223 0.058 0.000 2.079 77 L HA -0.017 4.322 4.340 -0.001 0.000 0.210 77 L C 1.775 178.624 176.870 -0.036 0.000 1.081 77 L CA 1.934 56.798 54.840 0.040 0.000 0.752 77 L CB -0.468 41.581 42.059 -0.016 0.000 0.896 77 L HN 0.590 nan 8.230 nan 0.000 0.433 78 D N -0.939 119.414 120.400 -0.078 0.000 2.158 78 D HA -0.244 4.396 4.640 -0.001 0.000 0.197 78 D C 2.305 178.514 176.300 -0.151 0.000 0.995 78 D CA 1.128 55.059 54.000 -0.115 0.000 0.846 78 D CB -0.100 40.646 40.800 -0.092 0.000 0.941 78 D HN 0.316 nan 8.370 nan 0.000 0.456 79 R N -0.884 119.484 120.500 -0.220 0.000 2.090 79 R HA -0.124 4.216 4.340 -0.001 0.000 0.228 79 R C 1.467 177.486 176.300 -0.469 0.000 1.110 79 R CA 1.108 56.953 56.100 -0.425 0.000 0.973 79 R CB 0.033 29.907 30.300 -0.710 0.000 0.869 79 R HN 0.238 nan 8.270 nan 0.000 0.440 80 Y N 0.396 120.675 120.300 -0.034 0.000 2.498 80 Y HA 0.142 4.692 4.550 -0.001 0.000 0.259 80 Y C 0.195 176.087 175.900 -0.013 0.000 1.086 80 Y CA -0.243 57.843 58.100 -0.025 0.000 1.287 80 Y CB 0.155 38.600 38.460 -0.025 0.000 1.146 80 Y HN -0.065 nan 8.280 nan 0.000 0.523 81 K N 1.374 121.831 120.400 0.095 0.000 2.436 81 K HA 0.291 4.610 4.320 -0.001 0.000 0.275 81 K C 0.586 177.214 176.600 0.047 0.000 0.999 81 K CA 0.137 56.493 56.287 0.116 0.000 0.980 81 K CB 0.591 33.083 32.500 -0.014 0.000 0.919 81 K HN 0.146 nan 8.250 nan 0.000 0.484 82 G N 2.555 111.418 108.800 0.104 0.000 2.527 82 G HA2 0.223 4.183 3.960 -0.001 0.000 0.248 82 G HA3 0.223 4.183 3.960 -0.001 0.000 0.248 82 G C -0.805 174.062 174.900 -0.055 0.000 1.231 82 G CA -0.879 44.159 45.100 -0.103 0.000 0.838 82 G HN 0.655 nan 8.290 nan 0.000 0.570 83 R N 0.432 120.825 120.500 -0.177 0.000 2.483 83 R HA 0.263 4.603 4.340 -0.001 0.000 0.303 83 R C -0.949 175.378 176.300 0.045 0.000 0.987 83 R CA -0.629 55.412 56.100 -0.099 0.000 0.881 83 R CB 1.718 31.806 30.300 -0.353 0.000 1.177 83 R HN 0.525 nan 8.270 nan 0.000 0.451 84 C N 5.378 124.729 119.300 0.086 0.000 2.520 84 C HA 0.163 4.623 4.460 -0.001 0.000 0.369 84 C C 1.108 176.194 174.990 0.161 0.000 1.244 84 C CA -0.394 58.700 59.018 0.127 0.000 1.677 84 C CB -1.250 26.588 27.740 0.164 0.000 2.324 84 C HN 0.981 nan 8.230 nan 0.000 0.557 85 Y N 1.967 122.347 120.300 0.134 0.000 2.444 85 Y HA 0.518 5.067 4.550 -0.001 0.000 0.249 85 Y C 0.296 176.266 175.900 0.117 0.000 1.134 85 Y CA -0.366 57.790 58.100 0.093 0.000 1.261 85 Y CB 0.005 38.583 38.460 0.197 0.000 1.143 85 Y HN 0.509 nan 8.280 nan 0.000 0.523 86 D N 0.441 120.746 120.400 -0.159 0.000 2.717 86 D HA 0.471 5.110 4.640 -0.001 0.000 0.223 86 D C -1.626 174.784 176.300 0.182 0.000 1.240 86 D CA -0.436 53.572 54.000 0.014 0.000 0.801 86 D CB 2.110 42.825 40.800 -0.141 0.000 1.556 86 D HN 0.161 nan 8.370 nan 0.000 0.462 87 I N 1.836 122.537 120.570 0.219 0.000 2.478 87 I HA 0.320 4.490 4.170 -0.001 0.000 0.287 87 I C -0.283 175.972 176.117 0.229 0.000 1.042 87 I CA -0.665 60.759 61.300 0.207 0.000 1.067 87 I CB 2.150 40.203 38.000 0.088 0.000 1.233 87 I HN 0.140 nan 8.210 nan 0.000 0.431 88 E N 7.498 127.864 120.200 0.278 0.000 2.166 88 E HA 0.411 4.761 4.350 -0.001 0.000 0.275 88 E C -2.406 174.334 176.600 0.232 0.000 0.941 88 E CA -1.888 54.657 56.400 0.242 0.000 0.784 88 E CB 1.951 31.819 29.700 0.280 0.000 1.115 88 E HN 0.261 nan 8.360 nan 0.000 0.399 89 P HA 0.039 nan 4.420 nan 0.000 0.274 89 P C -0.627 176.669 177.300 -0.008 0.000 1.231 89 P CA -0.288 62.852 63.100 0.066 0.000 0.790 89 P CB 0.832 32.565 31.700 0.056 0.000 0.951 90 V N 4.305 124.154 119.914 -0.109 0.000 2.383 90 V HA 0.225 4.345 4.120 -0.001 0.000 0.275 90 V C -2.024 174.032 176.094 -0.063 0.000 1.036 90 V CA -1.896 60.367 62.300 -0.062 0.000 0.889 90 V CB 0.722 32.505 31.823 -0.068 0.000 0.985 90 V HN 0.517 nan 8.190 nan 0.000 0.459 91 P HA 0.230 nan 4.420 nan 0.000 0.262 91 P C 0.918 178.201 177.300 -0.028 0.000 1.199 91 P CA 1.130 64.214 63.100 -0.026 0.000 0.763 91 P CB 0.495 32.185 31.700 -0.016 0.000 0.790 92 G N 1.590 110.371 108.800 -0.031 0.000 2.157 92 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.239 92 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.239 92 G C -0.183 174.695 174.900 -0.037 0.000 0.982 92 G CA -0.398 44.686 45.100 -0.026 0.000 0.650 92 G HN 0.531 nan 8.290 nan 0.000 0.527 93 E N 0.380 120.541 120.200 -0.065 0.000 2.256 93 E HA 0.319 4.668 4.350 -0.001 0.000 0.268 93 E C -0.103 176.420 176.600 -0.128 0.000 0.877 93 E CA -0.677 55.670 56.400 -0.089 0.000 0.757 93 E CB 1.450 31.086 29.700 -0.107 0.000 1.183 93 E HN 0.218 nan 8.360 nan 0.000 0.418 94 D N 0.945 121.287 120.400 -0.097 0.000 2.234 94 D HA -0.088 4.552 4.640 -0.001 0.000 0.205 94 D C 0.630 176.854 176.300 -0.127 0.000 0.962 94 D CA 0.788 54.736 54.000 -0.086 0.000 0.855 94 D CB 0.426 41.205 40.800 -0.035 0.000 0.951 94 D HN 0.227 nan 8.370 nan 0.000 0.500 95 N N 0.069 118.677 118.700 -0.153 0.000 2.466 95 N HA 0.031 4.771 4.740 -0.001 0.000 0.272 95 N C -1.209 174.194 175.510 -0.179 0.000 1.455 95 N CA -0.038 52.945 53.050 -0.111 0.000 0.875 95 N CB 0.613 39.108 38.487 0.013 0.000 1.372 95 N HN -0.064 nan 8.380 nan 0.000 0.492 96 Q N 0.430 119.975 119.800 -0.426 0.000 2.356 96 Q HA 0.408 4.748 4.340 -0.001 0.000 0.270 96 Q C -1.578 174.076 176.000 -0.576 0.000 1.058 96 Q CA -0.670 54.950 55.803 -0.305 0.000 0.802 96 Q CB 1.783 30.434 28.738 -0.145 0.000 1.303 96 Q HN 0.230 nan 8.270 nan 0.000 0.444 97 Y N 1.460 121.755 120.300 -0.007 0.000 2.524 97 Y HA 0.432 4.982 4.550 -0.000 0.000 0.347 97 Y C -0.335 175.551 175.900 -0.023 0.000 1.005 97 Y CA -1.131 56.965 58.100 -0.007 0.000 1.025 97 Y CB 1.439 39.886 38.460 -0.021 0.000 1.275 97 Y HN 0.428 nan 8.280 nan 0.000 0.460 98 I N 2.804 123.449 120.570 0.126 0.000 2.291 98 I HA 0.409 4.579 4.170 -0.001 0.000 0.292 98 I C 0.178 176.249 176.117 -0.077 0.000 1.064 98 I CA -0.625 60.654 61.300 -0.035 0.000 1.269 98 I CB 0.232 38.191 38.000 -0.069 0.000 1.418 98 I HN 0.690 nan 8.210 nan 0.000 0.485 99 A N 7.502 130.263 122.820 -0.098 0.000 2.274 99 A HA 0.599 4.918 4.320 -0.001 0.000 0.309 99 A C -1.114 176.383 177.584 -0.144 0.000 1.226 99 A CA -0.319 51.686 52.037 -0.054 0.000 0.853 99 A CB 0.235 19.211 19.000 -0.039 0.000 1.146 99 A HN 0.540 nan 8.150 nan 0.000 0.518 100 Y N 1.600 121.855 120.300 -0.075 0.000 2.328 100 Y HA 0.485 5.034 4.550 -0.001 0.000 0.337 100 Y C 0.071 175.829 175.900 -0.237 0.000 1.008 100 Y CA -0.365 57.625 58.100 -0.183 0.000 1.129 100 Y CB 1.907 40.026 38.460 -0.568 0.000 1.185 100 Y HN 0.393 nan 8.280 nan 0.000 0.476 101 V N 3.145 123.199 119.914 0.232 0.000 2.540 101 V HA 0.779 4.899 4.120 -0.001 0.000 0.302 101 V C -0.373 175.868 176.094 0.244 0.000 1.035 101 V CA -1.053 61.352 62.300 0.174 0.000 0.873 101 V CB 1.613 33.470 31.823 0.057 0.000 0.992 101 V HN 0.847 nan 8.190 nan 0.000 0.428 102 A N 4.385 127.314 122.820 0.181 0.000 2.304 102 A HA 0.882 5.202 4.320 -0.001 0.000 0.323 102 A C -1.255 176.222 177.584 -0.179 0.000 1.195 102 A CA -0.315 51.776 52.037 0.091 0.000 0.826 102 A CB 0.552 19.631 19.000 0.132 0.000 1.184 102 A HN 0.729 nan 8.150 nan 0.000 0.496 106 D N 1.653 122.143 120.400 0.151 0.000 2.311 106 D HA -0.055 4.585 4.640 -0.001 0.000 0.212 106 D C 2.020 178.359 176.300 0.066 0.000 0.972 106 D CA 1.243 55.332 54.000 0.149 0.000 0.887 106 D CB 0.033 40.978 40.800 0.242 0.000 0.915 106 D HN 0.430 nan 8.370 nan 0.000 0.497 107 L N -0.867 120.311 121.223 -0.075 0.000 2.395 107 L HA 0.012 4.352 4.340 -0.001 0.000 0.218 107 L C 0.181 176.699 176.870 -0.587 0.000 1.130 107 L CA 0.336 54.934 54.840 -0.404 0.000 0.826 107 L CB -0.100 41.563 42.059 -0.660 0.000 0.941 107 L HN -0.093 nan 8.230 nan 0.000 0.451 108 F N -0.418 119.496 119.950 -0.061 0.000 2.480 108 F HA 0.300 4.826 4.527 -0.001 0.000 0.329 108 F C 0.642 176.476 175.800 0.056 0.000 1.091 108 F CA -1.091 56.870 58.000 -0.065 0.000 0.972 108 F CB 1.021 39.809 39.000 -0.353 0.000 1.150 108 F HN -0.192 nan 8.300 nan 0.000 0.467 109 E N 1.801 122.164 120.200 0.272 0.000 2.290 109 E HA 0.108 4.458 4.350 -0.001 0.000 0.277 109 E C -0.749 175.995 176.600 0.240 0.000 1.035 109 E CA -0.559 55.955 56.400 0.189 0.000 0.873 109 E CB 0.521 30.285 29.700 0.106 0.000 1.029 109 E HN 0.495 nan 8.360 nan 0.000 0.419 110 E N 2.636 122.918 120.200 0.137 0.000 2.529 110 E HA 0.099 4.449 4.350 -0.001 0.000 0.259 110 E C 0.941 177.312 176.600 -0.382 0.000 0.966 110 E CA 1.436 57.809 56.400 -0.045 0.000 0.937 110 E CB 0.370 30.041 29.700 -0.049 0.000 0.923 110 E HN 0.816 nan 8.360 nan 0.000 0.468 111 G N 2.632 110.776 108.800 -1.094 0.000 2.168 111 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.263 111 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.263 111 G C 0.360 174.756 174.900 -0.841 0.000 0.977 111 G CA 0.467 44.645 45.100 -1.535 0.000 0.659 111 G HN 0.559 nan 8.290 nan 0.000 0.533 112 S N -0.350 115.134 115.700 -0.360 0.000 2.528 112 S HA 0.537 5.007 4.470 -0.001 0.000 0.303 112 S C 1.544 176.301 174.600 0.261 0.000 1.123 112 S CA 0.113 58.346 58.200 0.054 0.000 1.138 112 S CB 1.172 64.413 63.200 0.069 0.000 0.984 112 S HN 0.533 nan 8.310 nan 0.000 0.474 113 V N 4.767 124.822 119.914 0.235 0.000 2.343 113 V HA -0.142 3.978 4.120 -0.001 0.000 0.247 113 V C 2.611 178.580 176.094 -0.208 0.000 1.051 113 V CA 2.486 64.721 62.300 -0.108 0.000 1.036 113 V CB -1.070 30.393 31.823 -0.600 0.000 0.654 113 V HN 0.834 nan 8.190 nan 0.000 0.451 114 T N 0.139 114.625 114.554 -0.113 0.000 2.624 114 T HA -0.308 4.042 4.350 -0.001 0.000 0.268 114 T C 1.920 176.694 174.700 0.122 0.000 1.041 114 T CA 2.163 64.277 62.100 0.024 0.000 1.159 114 T CB -0.544 68.382 68.868 0.097 0.000 0.863 114 T HN 0.588 nan 8.240 nan 0.000 0.434 115 N N 0.392 119.184 118.700 0.153 0.000 2.120 115 N HA -0.092 4.647 4.740 -0.001 0.000 0.188 115 N C 2.132 177.812 175.510 0.284 0.000 1.024 115 N CA 1.295 54.461 53.050 0.193 0.000 0.852 115 N CB -0.244 38.357 38.487 0.191 0.000 1.003 115 N HN 0.415 nan 8.380 nan 0.000 0.424 116 M N -0.223 119.599 119.600 0.370 0.000 2.080 116 M HA -0.195 4.285 4.480 -0.001 0.000 0.260 116 M C 1.584 178.088 176.300 0.340 0.000 1.068 116 M CA 1.626 57.171 55.300 0.408 0.000 1.109 116 M CB -0.197 32.567 32.600 0.273 0.000 1.342 116 M HN 0.041 nan 8.290 nan 0.000 0.405 117 F N 0.491 120.453 119.950 0.020 0.000 2.171 117 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 117 F C 2.535 178.368 175.800 0.055 0.000 1.090 117 F CA 1.736 59.742 58.000 0.011 0.000 1.293 117 F CB -1.305 37.688 39.000 -0.012 0.000 1.013 117 F HN 0.196 nan 8.300 nan 0.000 0.486 118 T N -1.175 113.529 114.554 0.250 0.000 2.746 118 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 118 T C 2.360 177.126 174.700 0.110 0.000 1.039 118 T CA 1.716 63.911 62.100 0.159 0.000 1.142 118 T CB -0.398 68.548 68.868 0.130 0.000 0.866 118 T HN 0.151 nan 8.240 nan 0.000 0.444 119 S N 0.814 116.567 115.700 0.088 0.000 2.335 119 S HA 0.085 4.555 4.470 -0.001 0.000 0.217 119 S C 2.069 176.691 174.600 0.038 0.000 1.032 119 S CA 0.843 59.055 58.200 0.019 0.000 0.985 119 S CB -0.321 62.819 63.200 -0.100 0.000 0.896 119 S HN 0.399 nan 8.310 nan 0.000 0.445 120 I N 1.446 122.021 120.570 0.009 0.000 2.394 120 I HA -0.064 4.106 4.170 -0.001 0.000 0.251 120 I C 1.664 177.930 176.117 0.247 0.000 1.136 120 I CA 1.019 62.345 61.300 0.043 0.000 1.425 120 I CB -0.111 37.814 38.000 -0.124 0.000 1.079 120 I HN 0.263 nan 8.210 nan 0.000 0.425 121 V N -3.025 116.971 119.914 0.136 0.000 3.253 121 V HA 0.467 4.586 4.120 -0.001 0.000 0.320 121 V C 1.628 177.812 176.094 0.151 0.000 1.442 121 V CA 0.292 62.712 62.300 0.201 0.000 1.097 121 V CB -0.337 31.355 31.823 -0.218 0.000 1.008 121 V HN 0.220 nan 8.190 nan 0.000 0.463 122 G N 1.940 110.835 108.800 0.158 0.000 2.511 122 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 122 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 122 G C 1.207 176.208 174.900 0.169 0.000 1.218 122 G CA 1.500 46.684 45.100 0.139 0.000 0.788 122 G HN 0.555 nan 8.290 nan 0.000 0.560 123 N N -0.512 118.313 118.700 0.209 0.000 2.382 123 N HA 0.006 4.745 4.740 -0.001 0.000 0.200 123 N C 2.277 177.999 175.510 0.354 0.000 1.122 123 N CA 0.906 54.106 53.050 0.250 0.000 0.870 123 N CB 0.258 38.893 38.487 0.246 0.000 1.176 123 N HN 0.288 nan 8.380 nan 0.000 0.474 124 V N -1.075 118.996 119.914 0.261 0.000 2.594 124 V HA -0.062 4.058 4.120 -0.001 0.000 0.253 124 V C 1.628 177.778 176.094 0.093 0.000 1.069 124 V CA 1.298 63.626 62.300 0.046 0.000 1.082 124 V CB -1.189 30.435 31.823 -0.333 0.000 0.680 124 V HN -0.066 nan 8.190 nan 0.000 0.469 125 F N 2.408 122.417 119.950 0.098 0.000 2.604 125 F HA 0.306 4.832 4.527 -0.000 0.000 0.298 125 F C 2.286 178.209 175.800 0.204 0.000 1.131 125 F CA 1.049 59.129 58.000 0.133 0.000 1.457 125 F CB -0.653 38.410 39.000 0.104 0.000 1.095 125 F HN 0.343 nan 8.300 nan 0.000 0.574 126 G N -1.699 107.306 108.800 0.343 0.000 3.159 126 G HA2 0.052 4.012 3.960 -0.001 0.000 0.232 126 G HA3 0.052 4.012 3.960 -0.001 0.000 0.232 126 G C 0.115 175.095 174.900 0.133 0.000 1.116 126 G CA -0.207 45.016 45.100 0.205 0.000 0.767 126 G HN 0.019 nan 8.290 nan 0.000 0.547 127 F N 1.473 121.430 119.950 0.012 0.000 2.578 127 F HA 0.210 4.736 4.527 -0.001 0.000 0.376 127 F C 1.755 177.547 175.800 -0.014 0.000 1.085 127 F CA 0.158 58.146 58.000 -0.020 0.000 1.260 127 F CB 1.153 40.111 39.000 -0.070 0.000 1.095 127 F HN -0.056 nan 8.300 nan 0.000 0.573 128 K N 2.688 123.103 120.400 0.026 0.000 2.147 128 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 128 K C 1.948 178.591 176.600 0.072 0.000 1.049 128 K CA 1.235 57.536 56.287 0.024 0.000 0.936 128 K CB -0.149 32.334 32.500 -0.029 0.000 0.722 128 K HN 0.714 nan 8.250 nan 0.000 0.446 129 A N 1.177 124.080 122.820 0.139 0.000 2.216 129 A HA 0.003 4.323 4.320 -0.001 0.000 0.214 129 A C 0.731 178.351 177.584 0.060 0.000 1.160 129 A CA 0.577 52.679 52.037 0.108 0.000 0.725 129 A CB -0.529 18.561 19.000 0.150 0.000 0.784 129 A HN 0.260 nan 8.150 nan 0.000 0.472 130 L N -6.323 114.940 121.223 0.067 0.000 2.333 130 L HA 0.699 5.039 4.340 -0.001 0.000 0.263 130 L C 0.494 177.394 176.870 0.050 0.000 1.014 130 L CA -0.800 54.058 54.840 0.030 0.000 0.820 130 L CB 1.444 43.487 42.059 -0.027 0.000 1.352 130 L HN -0.054 nan 8.230 nan 0.000 0.421 131 R N 1.130 121.659 120.500 0.047 0.000 2.206 131 R HA 0.708 5.048 4.340 -0.001 0.000 0.198 131 R C -0.113 176.234 176.300 0.078 0.000 0.986 131 R CA 0.581 56.711 56.100 0.049 0.000 1.029 131 R CB 0.653 30.976 30.300 0.039 0.000 0.966 131 R HN 0.858 nan 8.270 nan 0.000 0.487 132 A N 0.788 123.681 122.820 0.121 0.000 2.599 132 A HA 0.586 4.905 4.320 -0.001 0.000 0.294 132 A C -2.116 175.568 177.584 0.165 0.000 1.055 132 A CA -0.616 51.583 52.037 0.270 0.000 0.683 132 A CB 1.590 20.716 19.000 0.211 0.000 1.278 132 A HN 0.039 nan 8.150 nan 0.000 0.412 133 L N 0.752 122.068 121.223 0.156 0.000 2.513 133 L HA 0.806 5.145 4.340 -0.001 0.000 0.261 133 L C -0.711 176.067 176.870 -0.154 0.000 0.945 133 L CA -0.100 54.625 54.840 -0.191 0.000 0.848 133 L CB 1.965 43.637 42.059 -0.644 0.000 1.334 133 L HN 0.836 nan 8.230 nan 0.000 0.407 134 R N 4.093 124.595 120.500 0.003 0.000 2.533 134 R HA 0.519 4.859 4.340 -0.001 0.000 0.288 134 R C -1.875 174.485 176.300 0.101 0.000 1.039 134 R CA -0.870 55.307 56.100 0.129 0.000 0.909 134 R CB 1.735 32.086 30.300 0.085 0.000 1.195 134 R HN 0.670 nan 8.270 nan 0.000 0.438 135 L N 4.686 125.995 121.223 0.145 0.000 2.325 135 L HA 0.227 4.566 4.340 -0.001 0.000 0.284 135 L C 0.818 177.582 176.870 -0.176 0.000 1.089 135 L CA 0.559 55.298 54.840 -0.168 0.000 0.836 135 L CB 1.003 42.951 42.059 -0.186 0.000 1.184 135 L HN 0.682 nan 8.230 nan 0.000 0.444 136 E N 2.310 122.309 120.200 -0.335 0.000 2.140 136 E HA 0.089 4.439 4.350 -0.001 0.000 0.191 136 E C -0.227 176.169 176.600 -0.339 0.000 0.973 136 E CA 0.518 56.686 56.400 -0.387 0.000 0.829 136 E CB 0.405 29.593 29.700 -0.853 0.000 0.781 136 E HN 0.686 nan 8.360 nan 0.000 0.466 137 D N -1.115 119.092 120.400 -0.322 0.000 2.648 137 D HA 0.391 5.031 4.640 -0.001 0.000 0.244 137 D C -1.529 174.843 176.300 0.120 0.000 1.244 137 D CA -0.455 53.516 54.000 -0.049 0.000 0.772 137 D CB 1.434 42.236 40.800 0.004 0.000 1.379 137 D HN -0.158 nan 8.370 nan 0.000 0.428 138 L N 1.386 122.695 121.223 0.143 0.000 2.408 138 L HA 0.503 4.843 4.340 -0.001 0.000 0.268 138 L C -0.222 176.570 176.870 -0.130 0.000 0.986 138 L CA -0.918 53.906 54.840 -0.028 0.000 0.820 138 L CB 2.259 44.253 42.059 -0.109 0.000 1.303 138 L HN 0.169 nan 8.230 nan 0.000 0.411 139 R N 4.334 124.526 120.500 -0.513 0.000 2.204 139 R HA 0.366 4.706 4.340 -0.001 0.000 0.341 139 R C -0.914 175.175 176.300 -0.352 0.000 1.035 139 R CA -0.631 55.178 56.100 -0.486 0.000 0.887 139 R CB 0.406 30.241 30.300 -0.776 0.000 1.114 139 R HN 0.434 nan 8.270 nan 0.000 0.473 140 I N 7.724 128.093 120.570 -0.336 0.000 2.301 140 I HA 0.264 4.434 4.170 -0.001 0.000 0.292 140 I C -1.954 174.014 176.117 -0.249 0.000 1.046 140 I CA -2.867 58.267 61.300 -0.276 0.000 1.282 140 I CB 0.908 38.703 38.000 -0.341 0.000 1.409 140 I HN 0.251 nan 8.210 nan 0.000 0.484 141 P HA 0.239 nan 4.420 nan 0.000 0.275 141 P C -2.254 175.032 177.300 -0.023 0.000 1.228 141 P CA -1.524 61.527 63.100 -0.081 0.000 0.786 141 P CB 0.550 32.229 31.700 -0.035 0.000 0.927 142 P HA -0.250 nan 4.420 nan 0.000 0.218 142 P C 1.514 178.859 177.300 0.074 0.000 1.154 142 P CA 2.501 65.619 63.100 0.030 0.000 0.872 142 P CB -0.493 31.232 31.700 0.040 0.000 0.790 143 A N -2.355 120.515 122.820 0.083 0.000 2.019 143 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 143 A C 2.198 179.901 177.584 0.198 0.000 1.164 143 A CA 1.412 53.517 52.037 0.114 0.000 0.644 143 A CB -1.617 17.441 19.000 0.097 0.000 0.805 143 A HN 0.169 nan 8.150 nan 0.000 0.449 144 Y N -0.105 120.224 120.300 0.048 0.000 2.301 144 Y HA 0.001 4.551 4.550 -0.000 0.000 0.295 144 Y C 2.361 178.398 175.900 0.228 0.000 1.119 144 Y CA 0.882 59.045 58.100 0.105 0.000 1.162 144 Y CB -0.286 38.191 38.460 0.027 0.000 1.046 144 Y HN 0.047 nan 8.280 nan 0.000 0.538 145 V N 0.811 120.794 119.914 0.116 0.000 2.324 145 V HA -0.347 3.772 4.120 -0.001 0.000 0.250 145 V C 2.265 178.463 176.094 0.173 0.000 1.060 145 V CA 2.141 64.497 62.300 0.094 0.000 1.042 145 V CB -0.548 31.324 31.823 0.082 0.000 0.650 145 V HN 0.243 nan 8.190 nan 0.000 0.450 146 K N 0.525 121.000 120.400 0.125 0.000 2.442 146 K HA -0.088 4.232 4.320 -0.001 0.000 0.198 146 K C 2.086 178.719 176.600 0.055 0.000 1.042 146 K CA 1.552 57.896 56.287 0.094 0.000 0.958 146 K CB -0.782 31.763 32.500 0.076 0.000 0.766 146 K HN 0.777 nan 8.250 nan 0.000 0.474 147 T N -2.129 112.434 114.554 0.014 0.000 3.113 147 T HA 0.079 4.429 4.350 -0.001 0.000 0.256 147 T C 0.529 175.031 174.700 -0.329 0.000 1.131 147 T CA -0.110 61.890 62.100 -0.167 0.000 1.074 147 T CB -0.234 68.468 68.868 -0.277 0.000 0.944 147 T HN -0.161 nan 8.240 nan 0.000 0.516 148 F N 0.556 120.419 119.950 -0.146 0.000 2.421 148 F HA 0.524 5.050 4.527 -0.001 0.000 0.337 148 F C 1.353 177.109 175.800 -0.073 0.000 1.105 148 F CA -1.340 56.586 58.000 -0.124 0.000 1.049 148 F CB 1.574 40.486 39.000 -0.147 0.000 1.139 148 F HN -0.261 nan 8.300 nan 0.000 0.479 149 V N 2.398 122.361 119.914 0.081 0.000 2.343 149 V HA -0.023 4.097 4.120 -0.001 0.000 0.247 149 V C 1.388 177.508 176.094 0.044 0.000 1.051 149 V CA 1.598 63.919 62.300 0.036 0.000 1.036 149 V CB -1.341 30.484 31.823 0.003 0.000 0.654 149 V HN 1.158 nan 8.190 nan 0.000 0.451 153 H N -0.824 118.286 119.070 0.067 0.000 1.955 153 H HA 0.491 5.047 4.556 -0.000 0.000 0.196 153 H C 0.969 176.326 175.328 0.049 0.000 0.891 153 H CA 1.101 57.212 56.048 0.105 0.000 1.001 153 H CB 0.540 30.467 29.762 0.275 0.000 1.195 153 H HN 0.294 nan 8.280 nan 0.000 0.384 154 G N 1.094 109.969 108.800 0.125 0.000 2.707 154 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.686 154 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.686 154 G C 0.744 175.660 174.900 0.028 0.000 1.315 154 G CA -0.066 45.051 45.100 0.029 0.000 0.832 154 G HN 0.200 nan 8.290 nan 0.000 0.573 155 I N 0.306 120.873 120.570 -0.005 0.000 2.118 155 I HA -0.293 3.877 4.170 -0.001 0.000 0.241 155 I C 3.012 179.148 176.117 0.032 0.000 1.070 155 I CA 2.503 63.799 61.300 -0.006 0.000 1.327 155 I CB -0.314 37.681 38.000 -0.008 0.000 1.034 155 I HN 0.653 nan 8.210 nan 0.000 0.405 156 Q N 0.095 119.931 119.800 0.060 0.000 2.061 156 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 156 Q C 2.290 178.366 176.000 0.128 0.000 0.984 156 Q CA 1.615 57.478 55.803 0.099 0.000 0.846 156 Q CB -0.594 28.198 28.738 0.090 0.000 0.902 156 Q HN 0.363 nan 8.270 nan 0.000 0.421 157 V N 0.744 120.740 119.914 0.136 0.000 2.407 157 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 157 V C 2.204 178.428 176.094 0.216 0.000 1.055 157 V CA 2.033 64.446 62.300 0.189 0.000 1.049 157 V CB -0.578 31.393 31.823 0.247 0.000 0.662 157 V HN 0.462 nan 8.190 nan 0.000 0.455 158 E N 0.405 120.679 120.200 0.124 0.000 2.031 158 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 158 E C 2.478 179.102 176.600 0.040 0.000 0.994 158 E CA 1.461 57.826 56.400 -0.058 0.000 0.800 158 E CB -0.109 29.334 29.700 -0.428 0.000 0.752 158 E HN 0.497 nan 8.360 nan 0.000 0.447 159 R N 0.297 120.795 120.500 -0.003 0.000 2.105 159 R HA -0.137 4.203 4.340 -0.001 0.000 0.239 159 R C 1.988 178.204 176.300 -0.139 0.000 1.135 159 R CA 1.538 57.568 56.100 -0.117 0.000 0.967 159 R CB -0.180 30.086 30.300 -0.056 0.000 0.861 159 R HN 0.295 nan 8.270 nan 0.000 0.442 160 D N 0.358 120.821 120.400 0.104 0.000 2.144 160 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 160 D C 1.662 178.043 176.300 0.135 0.000 0.978 160 D CA 1.217 55.334 54.000 0.196 0.000 0.833 160 D CB 0.036 40.963 40.800 0.211 0.000 0.961 160 D HN 0.195 nan 8.370 nan 0.000 0.470 161 K N 0.029 120.525 120.400 0.161 0.000 2.167 161 K HA 0.073 4.393 4.320 -0.001 0.000 0.203 161 K C 2.127 178.799 176.600 0.121 0.000 1.052 161 K CA 0.345 56.712 56.287 0.134 0.000 0.956 161 K CB 0.121 32.690 32.500 0.115 0.000 0.735 161 K HN 0.139 nan 8.250 nan 0.000 0.451 162 L N 0.523 121.831 121.223 0.142 0.000 2.395 162 L HA -0.019 4.321 4.340 -0.001 0.000 0.218 162 L C 0.651 177.495 176.870 -0.044 0.000 1.130 162 L CA 0.196 55.083 54.840 0.078 0.000 0.826 162 L CB -0.452 41.656 42.059 0.081 0.000 0.941 162 L HN 0.401 nan 8.230 nan 0.000 0.451 163 N N 1.173 119.804 118.700 -0.115 0.000 2.758 163 N HA -0.182 4.557 4.740 -0.001 0.000 0.248 163 N C -0.574 174.733 175.510 -0.338 0.000 1.076 163 N CA 0.374 53.335 53.050 -0.147 0.000 0.696 163 N CB -0.403 38.102 38.487 0.029 0.000 0.979 163 N HN 0.365 nan 8.380 nan 0.000 0.550 164 K N 1.464 121.454 120.400 -0.683 0.000 2.463 164 K HA 0.409 4.729 4.320 -0.001 0.000 0.255 164 K C -1.463 174.733 176.600 -0.673 0.000 0.942 164 K CA -0.356 55.647 56.287 -0.473 0.000 0.814 164 K CB 1.116 33.465 32.500 -0.251 0.000 1.122 164 K HN 0.113 nan 8.250 nan 0.000 0.425 165 Y N -0.599 119.713 120.300 0.020 0.000 2.562 165 Y HA 0.445 4.995 4.550 -0.001 0.000 0.345 165 Y C 0.968 176.878 175.900 0.018 0.000 1.045 165 Y CA -0.754 57.359 58.100 0.022 0.000 1.028 165 Y CB 2.594 41.068 38.460 0.023 0.000 1.297 165 Y HN 0.748 nan 8.280 nan 0.000 0.463 166 G N 1.450 110.360 108.800 0.184 0.000 2.157 166 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.239 166 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.239 166 G C -0.261 174.685 174.900 0.077 0.000 0.982 166 G CA 0.094 45.261 45.100 0.113 0.000 0.650 166 G HN 0.920 nan 8.290 nan 0.000 0.527 167 R N -1.247 119.292 120.500 0.065 0.000 2.690 167 R HA 0.612 4.952 4.340 -0.001 0.000 0.269 167 R C 0.360 176.682 176.300 0.037 0.000 1.037 167 R CA -0.474 55.656 56.100 0.049 0.000 0.877 167 R CB 0.161 30.485 30.300 0.039 0.000 1.255 167 R HN 1.025 nan 8.270 nan 0.000 0.467 168 G N 1.666 110.490 108.800 0.039 0.000 2.554 168 G HA2 0.308 4.267 3.960 -0.001 0.000 0.238 168 G HA3 0.308 4.267 3.960 -0.001 0.000 0.238 168 G C -0.026 174.881 174.900 0.012 0.000 1.259 168 G CA -0.740 44.374 45.100 0.024 0.000 0.843 168 G HN 0.394 nan 8.290 nan 0.000 0.582 169 L N 0.132 121.356 121.223 0.002 0.000 2.439 169 L HA 0.436 4.776 4.340 -0.001 0.000 0.261 169 L C 0.209 177.106 176.870 0.045 0.000 1.153 169 L CA -0.496 54.352 54.840 0.013 0.000 0.808 169 L CB 0.904 43.013 42.059 0.084 0.000 1.126 169 L HN 0.230 nan 8.230 nan 0.000 0.460 170 L N 1.042 122.288 121.223 0.038 0.000 2.356 170 L HA 0.674 5.014 4.340 -0.001 0.000 0.277 170 L C 0.239 177.183 176.870 0.122 0.000 0.996 170 L CA -0.272 54.625 54.840 0.094 0.000 0.822 170 L CB 1.796 43.897 42.059 0.071 0.000 1.256 170 L HN 0.714 nan 8.230 nan 0.000 0.413 171 G N 0.704 109.589 108.800 0.141 0.000 3.140 171 G HA2 0.656 4.616 3.960 -0.001 0.000 0.271 171 G HA3 0.656 4.616 3.960 -0.001 0.000 0.271 171 G C -1.731 173.191 174.900 0.037 0.000 1.370 171 G CA -0.562 44.591 45.100 0.088 0.000 1.014 171 G HN 0.679 nan 8.290 nan 0.000 0.541 172 C N -0.087 119.179 119.300 -0.057 0.000 3.158 172 C HA 0.540 4.999 4.460 -0.001 0.000 0.428 172 C C -0.307 174.636 174.990 -0.078 0.000 0.985 172 C CA -0.561 58.442 59.018 -0.025 0.000 1.240 172 C CB 0.158 27.910 27.740 0.019 0.000 1.615 172 C HN 0.857 nan 8.230 nan 0.000 0.570 173 T N 7.251 121.783 114.554 -0.036 0.000 2.814 173 T HA 0.363 4.712 4.350 -0.001 0.000 0.297 173 T C 0.681 175.376 174.700 -0.009 0.000 0.956 173 T CA -0.216 61.876 62.100 -0.013 0.000 1.123 173 T CB 0.290 69.183 68.868 0.042 0.000 0.902 173 T HN 0.579 nan 8.240 nan 0.000 0.528 174 I N 3.888 124.440 120.570 -0.029 0.000 2.752 174 I HA 0.178 4.348 4.170 -0.001 0.000 0.287 174 I C 0.718 176.809 176.117 -0.045 0.000 1.188 174 I CA 0.258 61.479 61.300 -0.132 0.000 1.427 174 I CB -0.050 37.647 38.000 -0.505 0.000 1.365 174 I HN 0.477 nan 8.210 nan 0.000 0.585 175 K N 6.094 126.466 120.400 -0.047 0.000 2.477 175 K HA 0.551 4.871 4.320 -0.001 0.000 0.255 175 K C -2.467 174.133 176.600 0.001 0.000 0.952 175 K CA -1.553 54.740 56.287 0.011 0.000 0.826 175 K CB 1.823 34.343 32.500 0.032 0.000 1.331 175 K HN 0.295 nan 8.250 nan 0.000 0.437 176 P HA 0.161 nan 4.420 nan 0.000 0.272 176 P C 0.269 177.598 177.300 0.047 0.000 1.240 176 P CA -0.216 62.896 63.100 0.021 0.000 0.791 176 P CB 0.941 32.636 31.700 -0.009 0.000 0.978 177 K N 0.088 120.514 120.400 0.044 0.000 2.001 177 K HA -0.090 4.230 4.320 -0.001 0.000 0.214 177 K C 0.848 177.506 176.600 0.096 0.000 1.050 177 K CA 1.311 57.644 56.287 0.077 0.000 0.934 177 K CB -0.352 32.177 32.500 0.048 0.000 0.718 177 K HN 0.389 nan 8.250 nan 0.000 0.443 178 L N -2.031 119.176 121.223 -0.026 0.000 2.301 178 L HA 0.422 4.762 4.340 -0.001 0.000 0.264 178 L C 0.862 177.403 176.870 -0.549 0.000 1.016 178 L CA -0.311 54.388 54.840 -0.235 0.000 0.821 178 L CB 2.085 44.034 42.059 -0.182 0.000 1.346 178 L HN 0.522 nan 8.230 nan 0.000 0.429 179 G N 0.828 108.808 108.800 -1.368 0.000 2.218 179 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 179 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 179 G C -0.175 174.531 174.900 -0.323 0.000 0.994 179 G CA -0.541 44.018 45.100 -0.901 0.000 0.637 179 G HN 0.310 nan 8.290 nan 0.000 0.505 180 L N 2.443 123.626 121.223 -0.065 0.000 2.350 180 L HA 0.551 4.891 4.340 -0.001 0.000 0.275 180 L C 1.501 178.566 176.870 0.325 0.000 1.099 180 L CA -0.077 54.867 54.840 0.175 0.000 0.808 180 L CB 1.448 43.682 42.059 0.292 0.000 1.149 180 L HN 0.460 nan 8.230 nan 0.000 0.442 181 S N 1.754 117.588 115.700 0.223 0.000 2.600 181 S HA 0.257 4.727 4.470 -0.001 0.000 0.265 181 S C 1.098 175.807 174.600 0.183 0.000 1.325 181 S CA -0.133 58.182 58.200 0.192 0.000 1.002 181 S CB 1.485 64.739 63.200 0.090 0.000 0.921 181 S HN 0.709 nan 8.310 nan 0.000 0.554 182 A N 1.429 124.335 122.820 0.144 0.000 1.883 182 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 182 A C 2.179 179.779 177.584 0.027 0.000 1.186 182 A CA 1.964 54.117 52.037 0.194 0.000 0.624 182 A CB -1.011 18.191 19.000 0.336 0.000 0.822 182 A HN 0.960 nan 8.150 nan 0.000 0.444 183 K N -0.670 119.485 120.400 -0.409 0.000 2.097 183 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 183 K C 1.664 178.082 176.600 -0.302 0.000 1.050 183 K CA 1.450 57.205 56.287 -0.888 0.000 0.938 183 K CB -0.167 31.741 32.500 -0.986 0.000 0.718 183 K HN 0.399 nan 8.250 nan 0.000 0.442 184 N N -0.104 118.532 118.700 -0.107 0.000 2.244 184 N HA -0.156 4.584 4.740 -0.001 0.000 0.183 184 N C 1.462 177.001 175.510 0.049 0.000 1.016 184 N CA 0.915 53.957 53.050 -0.013 0.000 0.866 184 N CB -0.269 38.231 38.487 0.023 0.000 0.980 184 N HN 0.246 nan 8.380 nan 0.000 0.430 185 Y N 1.241 121.541 120.300 -0.001 0.000 2.114 185 Y HA -0.116 4.434 4.550 -0.001 0.000 0.284 185 Y C 2.481 178.390 175.900 0.015 0.000 1.143 185 Y CA 1.891 60.014 58.100 0.040 0.000 1.135 185 Y CB -0.708 37.804 38.460 0.086 0.000 0.980 185 Y HN 0.069 nan 8.280 nan 0.000 0.499 186 G N -0.525 108.378 108.800 0.172 0.000 2.442 186 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 186 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 186 G C 1.750 176.702 174.900 0.086 0.000 1.141 186 G CA 0.964 46.135 45.100 0.118 0.000 0.763 186 G HN 0.355 nan 8.290 nan 0.000 0.554 187 R N 0.615 121.139 120.500 0.041 0.000 2.080 187 R HA -0.008 4.331 4.340 -0.001 0.000 0.236 187 R C 2.831 179.175 176.300 0.073 0.000 1.137 187 R CA 1.729 57.872 56.100 0.072 0.000 0.943 187 R CB -0.522 29.788 30.300 0.016 0.000 0.846 187 R HN 0.251 nan 8.270 nan 0.000 0.431 188 A N 0.348 123.166 122.820 -0.004 0.000 1.933 188 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 188 A C 2.311 179.870 177.584 -0.041 0.000 1.175 188 A CA 1.652 53.660 52.037 -0.048 0.000 0.628 188 A CB -0.548 18.374 19.000 -0.130 0.000 0.814 188 A HN 0.264 nan 8.150 nan 0.000 0.444 189 V N -1.219 118.681 119.914 -0.024 0.000 2.307 189 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 189 V C 2.383 178.514 176.094 0.062 0.000 1.045 189 V CA 2.123 64.435 62.300 0.020 0.000 1.024 189 V CB -1.003 30.821 31.823 0.001 0.000 0.651 189 V HN 0.761 nan 8.190 nan 0.000 0.449 190 Y N 1.493 121.791 120.300 -0.004 0.000 2.128 190 Y HA -0.218 4.332 4.550 -0.001 0.000 0.284 190 Y C 2.519 178.424 175.900 0.007 0.000 1.154 190 Y CA 1.948 60.053 58.100 0.009 0.000 1.149 190 Y CB -0.333 38.137 38.460 0.017 0.000 0.976 190 Y HN 0.281 nan 8.280 nan 0.000 0.505 191 E N -0.419 119.577 120.200 -0.341 0.000 2.106 191 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 191 E C 2.472 178.919 176.600 -0.255 0.000 0.984 191 E CA 1.313 57.467 56.400 -0.410 0.000 0.806 191 E CB -0.836 28.760 29.700 -0.173 0.000 0.750 191 E HN 0.556 nan 8.360 nan 0.000 0.458 192 C N 0.731 119.947 119.300 -0.141 0.000 2.462 192 C HA -0.069 4.390 4.460 -0.001 0.000 0.278 192 C C 2.878 177.814 174.990 -0.091 0.000 1.253 192 C CA 0.367 59.333 59.018 -0.088 0.000 1.713 192 C CB -1.151 26.566 27.740 -0.039 0.000 2.049 192 C HN 0.357 nan 8.230 nan 0.000 0.477 193 L N 1.297 122.476 121.223 -0.073 0.000 2.046 193 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 193 L C 2.891 179.715 176.870 -0.077 0.000 1.077 193 L CA 1.843 56.655 54.840 -0.047 0.000 0.747 193 L CB -0.771 41.297 42.059 0.015 0.000 0.896 193 L HN 0.486 nan 8.230 nan 0.000 0.432 194 R N 0.526 120.932 120.500 -0.156 0.000 2.237 194 R HA -0.065 4.275 4.340 -0.001 0.000 0.219 194 R C 1.855 178.087 176.300 -0.114 0.000 1.080 194 R CA 1.275 57.286 56.100 -0.148 0.000 0.995 194 R CB -0.646 29.463 30.300 -0.317 0.000 0.875 194 R HN 0.264 nan 8.270 nan 0.000 0.462 195 G N -0.651 108.075 108.800 -0.123 0.000 2.985 195 G HA2 0.265 4.224 3.960 -0.001 0.000 0.209 195 G HA3 0.265 4.224 3.960 -0.001 0.000 0.209 195 G C 0.873 175.731 174.900 -0.069 0.000 1.165 195 G CA 0.253 45.296 45.100 -0.094 0.000 0.776 195 G HN 0.576 nan 8.290 nan 0.000 0.541 196 G N -0.708 108.054 108.800 -0.063 0.000 2.318 196 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.172 196 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.172 196 G C 0.275 175.139 174.900 -0.060 0.000 1.002 196 G CA -0.381 44.687 45.100 -0.053 0.000 0.697 196 G HN 0.314 nan 8.290 nan 0.000 0.483 197 L N 1.687 122.874 121.223 -0.061 0.000 2.397 197 L HA 0.327 4.667 4.340 -0.001 0.000 0.271 197 L C 1.124 177.930 176.870 -0.108 0.000 1.148 197 L CA -0.579 54.227 54.840 -0.057 0.000 0.825 197 L CB 0.609 42.652 42.059 -0.026 0.000 1.117 197 L HN 0.027 nan 8.230 nan 0.000 0.456 198 D N 1.831 122.117 120.400 -0.191 0.000 2.162 198 D HA 0.002 4.642 4.640 -0.001 0.000 0.203 198 D C -0.050 175.933 176.300 -0.527 0.000 0.967 198 D CA 1.597 55.334 54.000 -0.439 0.000 0.840 198 D CB 0.249 40.632 40.800 -0.696 0.000 0.972 198 D HN 0.156 nan 8.370 nan 0.000 0.482 199 F N -0.187 119.744 119.950 -0.032 0.000 2.599 199 F HA 0.314 4.840 4.527 -0.000 0.000 0.311 199 F C 0.632 176.297 175.800 -0.225 0.000 1.076 199 F CA -1.029 56.892 58.000 -0.131 0.000 0.937 199 F CB 1.788 40.669 39.000 -0.199 0.000 1.282 199 F HN -0.335 nan 8.300 nan 0.000 0.460 203 D N 1.178 121.718 120.400 0.233 0.000 2.400 203 D HA -0.032 4.608 4.640 -0.001 0.000 0.238 203 D C 1.560 177.861 176.300 0.002 0.000 1.157 203 D CA 0.100 54.164 54.000 0.107 0.000 0.889 203 D CB 1.019 41.894 40.800 0.125 0.000 1.199 203 D HN 0.411 nan 8.370 nan 0.000 0.436 204 E N 2.430 122.514 120.200 -0.193 0.000 2.171 204 E HA -0.270 4.080 4.350 -0.001 0.000 0.197 204 E C 0.745 177.245 176.600 -0.167 0.000 0.997 204 E CA 1.297 57.465 56.400 -0.386 0.000 0.810 204 E CB -0.392 28.679 29.700 -1.048 0.000 0.738 204 E HN 0.515 nan 8.360 nan 0.000 0.467 205 N N 0.974 119.628 118.700 -0.078 0.000 2.280 205 N HA 0.003 4.743 4.740 -0.001 0.000 0.192 205 N C 0.041 175.589 175.510 0.063 0.000 1.109 205 N CA -0.082 52.963 53.050 -0.010 0.000 0.855 205 N CB 0.110 38.599 38.487 0.004 0.000 0.974 205 N HN -0.047 nan 8.380 nan 0.000 0.482 206 V N 2.001 121.967 119.914 0.086 0.000 2.397 206 V HA 0.157 4.277 4.120 -0.001 0.000 0.262 206 V C 0.306 176.446 176.094 0.077 0.000 1.047 206 V CA -0.091 62.280 62.300 0.117 0.000 1.003 206 V CB -0.477 31.423 31.823 0.129 0.000 1.037 206 V HN 0.321 nan 8.190 nan 0.000 0.480 207 N N 2.621 121.350 118.700 0.050 0.000 2.833 207 N HA 0.262 5.001 4.740 -0.001 0.000 0.168 207 N C -0.241 175.295 175.510 0.044 0.000 1.383 207 N CA -0.406 52.667 53.050 0.038 0.000 1.103 207 N CB 0.623 39.110 38.487 -0.001 0.000 1.235 207 N HN 0.504 nan 8.380 nan 0.000 0.437 208 S N 0.105 115.805 115.700 0.001 0.000 2.614 208 S HA 0.497 4.966 4.470 -0.001 0.000 0.288 208 S C -1.754 172.768 174.600 -0.130 0.000 1.137 208 S CA -0.390 57.810 58.200 -0.000 0.000 0.992 208 S CB 1.341 64.651 63.200 0.183 0.000 1.026 208 S HN 0.282 nan 8.310 nan 0.000 0.486 209 Q N 3.100 122.710 119.800 -0.316 0.000 2.511 209 Q HA 0.446 4.785 4.340 -0.001 0.000 0.289 209 Q C -2.156 173.570 176.000 -0.456 0.000 1.021 209 Q CA -1.677 53.861 55.803 -0.443 0.000 0.785 209 Q CB 1.792 30.069 28.738 -0.768 0.000 1.472 209 Q HN 0.274 nan 8.270 nan 0.000 0.411 210 P HA -0.189 nan 4.420 nan 0.000 0.216 210 P C 0.597 177.835 177.300 -0.104 0.000 1.150 210 P CA 1.434 64.461 63.100 -0.123 0.000 0.843 210 P CB 0.039 31.739 31.700 0.001 0.000 0.787 211 F N -2.596 117.366 119.950 0.020 0.000 2.558 211 F HA 0.272 4.799 4.527 -0.001 0.000 0.298 211 F C 0.971 176.786 175.800 0.026 0.000 1.119 211 F CA 0.144 58.159 58.000 0.025 0.000 1.451 211 F CB -0.570 38.449 39.000 0.033 0.000 1.091 211 F HN -0.178 nan 8.300 nan 0.000 0.563 212 M N 1.330 120.671 119.600 -0.433 0.000 2.310 212 M HA 0.332 4.811 4.480 -0.001 0.000 0.242 212 M C -1.462 174.676 176.300 -0.269 0.000 1.000 212 M CA -0.520 54.656 55.300 -0.206 0.000 0.970 212 M CB 1.028 33.618 32.600 -0.016 0.000 2.191 212 M HN -0.195 nan 8.290 nan 0.000 0.470 213 R N 3.715 124.115 120.500 -0.166 0.000 2.490 213 R HA 0.272 4.612 4.340 -0.001 0.000 0.278 213 R C 1.062 177.265 176.300 -0.162 0.000 1.069 213 R CA -0.200 55.797 56.100 -0.173 0.000 1.080 213 R CB 0.595 30.768 30.300 -0.213 0.000 1.030 213 R HN 0.954 nan 8.270 nan 0.000 0.491 214 W N 4.064 125.247 121.300 -0.195 0.000 2.355 214 W HA -0.151 4.508 4.660 -0.000 0.000 0.309 214 W C 1.148 177.472 176.519 -0.326 0.000 1.206 214 W CA 0.734 57.932 57.345 -0.245 0.000 1.284 214 W CB -0.468 28.775 29.460 -0.361 0.000 1.145 214 W HN 0.552 nan 8.180 nan 0.000 0.502 215 R N 1.014 120.700 120.500 -1.357 0.000 2.115 215 R HA -0.135 4.205 4.340 -0.001 0.000 0.230 215 R C 1.841 177.860 176.300 -0.469 0.000 1.111 215 R CA 1.959 57.301 56.100 -1.263 0.000 0.976 215 R CB -0.352 28.992 30.300 -1.593 0.000 0.870 215 R HN 0.004 nan 8.270 nan 0.000 0.445 216 D N -0.017 120.178 120.400 -0.342 0.000 2.097 216 D HA -0.207 4.433 4.640 -0.001 0.000 0.195 216 D C 1.850 178.188 176.300 0.063 0.000 0.989 216 D CA 1.092 55.010 54.000 -0.137 0.000 0.827 216 D CB -0.232 40.560 40.800 -0.014 0.000 0.966 216 D HN 0.242 nan 8.370 nan 0.000 0.456 217 R N -0.237 120.345 120.500 0.137 0.000 2.073 217 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 217 R C 2.264 178.762 176.300 0.331 0.000 1.134 217 R CA 1.076 57.330 56.100 0.256 0.000 0.952 217 R CB -0.345 30.064 30.300 0.182 0.000 0.850 217 R HN 0.036 nan 8.270 nan 0.000 0.433 218 F N 0.792 120.775 119.950 0.054 0.000 2.126 218 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 218 F C 2.120 177.918 175.800 -0.004 0.000 1.096 218 F CA 0.966 59.011 58.000 0.075 0.000 1.255 218 F CB -0.766 38.334 39.000 0.168 0.000 0.997 218 F HN 0.055 nan 8.300 nan 0.000 0.479 219 L N -1.447 119.837 121.223 0.101 0.000 2.005 219 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 219 L C 2.328 179.141 176.870 -0.095 0.000 1.072 219 L CA 1.602 56.391 54.840 -0.085 0.000 0.744 219 L CB -0.986 40.897 42.059 -0.292 0.000 0.895 219 L HN -0.050 nan 8.230 nan 0.000 0.433 220 F N -1.426 118.548 119.950 0.040 0.000 2.171 220 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 220 F C 2.415 178.217 175.800 0.003 0.000 1.090 220 F CA 1.066 59.082 58.000 0.027 0.000 1.293 220 F CB -1.076 37.951 39.000 0.046 0.000 1.013 220 F HN -0.182 nan 8.300 nan 0.000 0.486 221 V N -0.699 119.310 119.914 0.158 0.000 2.407 221 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 221 V C 2.275 178.329 176.094 -0.066 0.000 1.055 221 V CA 2.330 64.620 62.300 -0.017 0.000 1.049 221 V CB -1.001 30.701 31.823 -0.202 0.000 0.662 221 V HN 0.366 nan 8.190 nan 0.000 0.455 222 T N -0.669 113.843 114.554 -0.069 0.000 2.684 222 T HA -0.256 4.094 4.350 -0.001 0.000 0.267 222 T C 1.879 176.484 174.700 -0.159 0.000 1.036 222 T CA 1.850 63.836 62.100 -0.189 0.000 1.148 222 T CB -0.238 68.575 68.868 -0.091 0.000 0.863 222 T HN 0.610 nan 8.240 nan 0.000 0.436 223 E N 0.708 120.912 120.200 0.007 0.000 2.070 223 E HA -0.199 4.151 4.350 -0.001 0.000 0.197 223 E C 2.395 179.023 176.600 0.046 0.000 1.004 223 E CA 1.207 57.648 56.400 0.070 0.000 0.805 223 E CB -0.207 29.554 29.700 0.101 0.000 0.744 223 E HN 0.487 nan 8.360 nan 0.000 0.451 224 A N 0.851 123.700 122.820 0.047 0.000 1.902 224 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 224 A C 2.145 179.790 177.584 0.102 0.000 1.181 224 A CA 1.274 53.369 52.037 0.096 0.000 0.623 224 A CB -0.564 18.514 19.000 0.130 0.000 0.818 224 A HN 0.308 nan 8.150 nan 0.000 0.443 225 I N -1.760 118.796 120.570 -0.023 0.000 2.142 225 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 225 I C 2.327 178.468 176.117 0.040 0.000 1.078 225 I CA 1.431 62.700 61.300 -0.051 0.000 1.343 225 I CB -0.440 37.417 38.000 -0.237 0.000 1.046 225 I HN 0.365 nan 8.210 nan 0.000 0.405 226 Y N 0.818 121.163 120.300 0.076 0.000 2.293 226 Y HA -0.175 4.374 4.550 -0.001 0.000 0.291 226 Y C 2.499 178.431 175.900 0.053 0.000 1.137 226 Y CA 0.851 58.985 58.100 0.056 0.000 1.202 226 Y CB -0.776 37.706 38.460 0.037 0.000 0.990 226 Y HN 0.132 nan 8.280 nan 0.000 0.537 227 K N 0.239 120.749 120.400 0.184 0.000 2.001 227 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 227 K C 2.326 179.051 176.600 0.209 0.000 1.048 227 K CA 1.196 57.545 56.287 0.103 0.000 0.932 227 K CB -0.243 32.185 32.500 -0.121 0.000 0.715 227 K HN 0.179 nan 8.250 nan 0.000 0.437 228 A N 1.103 124.104 122.820 0.302 0.000 1.933 228 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 228 A C 2.103 179.781 177.584 0.156 0.000 1.175 228 A CA 1.718 53.916 52.037 0.268 0.000 0.628 228 A CB -0.648 18.474 19.000 0.204 0.000 0.814 228 A HN 0.582 nan 8.150 nan 0.000 0.444 229 Q N -0.533 119.359 119.800 0.153 0.000 2.050 229 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 229 Q C 2.190 178.253 176.000 0.105 0.000 0.980 229 Q CA 1.765 57.644 55.803 0.126 0.000 0.840 229 Q CB -0.362 28.480 28.738 0.172 0.000 0.898 229 Q HN 0.600 nan 8.270 nan 0.000 0.424 230 A N 0.595 123.484 122.820 0.115 0.000 1.933 230 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 230 A C 1.889 179.519 177.584 0.075 0.000 1.175 230 A CA 1.647 53.731 52.037 0.080 0.000 0.628 230 A CB -0.656 18.386 19.000 0.069 0.000 0.814 230 A HN 0.629 nan 8.150 nan 0.000 0.444 231 E N -0.435 119.826 120.200 0.102 0.000 2.072 231 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 231 E C 2.028 178.669 176.600 0.068 0.000 0.985 231 E CA 1.824 58.283 56.400 0.099 0.000 0.801 231 E CB -0.079 29.717 29.700 0.159 0.000 0.750 231 E HN 0.729 nan 8.360 nan 0.000 0.452 232 T N -3.813 110.779 114.554 0.062 0.000 3.051 232 T HA 0.217 4.566 4.350 -0.001 0.000 0.255 232 T C 1.545 176.264 174.700 0.031 0.000 1.085 232 T CA 0.652 62.775 62.100 0.037 0.000 1.109 232 T CB 0.403 69.286 68.868 0.024 0.000 0.921 232 T HN 0.335 nan 8.240 nan 0.000 0.488 233 G N 1.249 110.072 108.800 0.038 0.000 2.155 233 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 233 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 233 G C -0.270 174.645 174.900 0.025 0.000 0.983 233 G CA 0.291 45.409 45.100 0.031 0.000 0.676 233 G HN 0.679 nan 8.290 nan 0.000 0.528 234 E N -0.501 119.711 120.200 0.021 0.000 2.195 234 E HA 0.512 4.862 4.350 -0.001 0.000 0.271 234 E C 0.232 176.837 176.600 0.010 0.000 0.923 234 E CA -1.078 55.324 56.400 0.004 0.000 0.790 234 E CB 2.515 32.204 29.700 -0.019 0.000 1.155 234 E HN 0.059 nan 8.360 nan 0.000 0.402 235 V N 4.015 123.931 119.914 0.003 0.000 2.599 235 V HA -0.025 4.095 4.120 -0.001 0.000 0.300 235 V C 0.262 176.349 176.094 -0.012 0.000 1.034 235 V CA 0.507 62.821 62.300 0.024 0.000 1.115 235 V CB -0.018 31.824 31.823 0.032 0.000 0.934 235 V HN 0.508 nan 8.190 nan 0.000 0.485 236 K N 3.239 123.664 120.400 0.041 0.000 2.281 236 K HA 0.827 5.146 4.320 -0.001 0.000 0.242 236 K C 0.065 176.737 176.600 0.119 0.000 0.971 236 K CA -0.392 55.910 56.287 0.024 0.000 0.834 236 K CB 2.356 34.886 32.500 0.051 0.000 1.181 236 K HN 0.831 nan 8.250 nan 0.000 0.435 237 G N 0.134 109.056 108.800 0.203 0.000 2.695 237 G HA2 0.419 4.378 3.960 -0.001 0.000 0.290 237 G HA3 0.419 4.378 3.960 -0.001 0.000 0.290 237 G C -1.867 173.258 174.900 0.376 0.000 1.410 237 G CA -0.255 45.074 45.100 0.380 0.000 0.844 237 G HN 0.555 nan 8.290 nan 0.000 0.478 238 H N 0.143 119.310 119.070 0.162 0.000 2.966 238 H HA 0.313 4.869 4.556 -0.000 0.000 0.347 238 H C -1.245 174.115 175.328 0.052 0.000 1.048 238 H CA -0.588 55.474 56.048 0.023 0.000 1.295 238 H CB 1.389 31.153 29.762 0.003 0.000 1.744 238 H HN 0.372 nan 8.280 nan 0.000 0.513 239 Y N 5.511 125.589 120.300 -0.371 0.000 2.674 239 Y HA 0.137 4.687 4.550 -0.000 0.000 0.354 239 Y C 0.645 176.462 175.900 -0.138 0.000 1.089 239 Y CA -0.623 57.326 58.100 -0.252 0.000 1.444 239 Y CB -0.563 37.700 38.460 -0.328 0.000 1.187 239 Y HN 0.317 nan 8.280 nan 0.000 0.523 240 L N 3.784 125.046 121.223 0.066 0.000 2.319 240 L HA 0.185 4.525 4.340 -0.001 0.000 0.280 240 L C 0.642 177.516 176.870 0.007 0.000 1.099 240 L CA -0.029 54.735 54.840 -0.126 0.000 0.828 240 L CB 0.416 41.980 42.059 -0.824 0.000 1.150 240 L HN 0.616 nan 8.230 nan 0.000 0.442 241 N N 1.824 120.620 118.700 0.161 0.000 2.452 241 N HA 0.178 4.918 4.740 -0.001 0.000 0.266 241 N C 0.585 176.240 175.510 0.242 0.000 1.175 241 N CA -0.057 53.111 53.050 0.196 0.000 0.945 241 N CB 1.070 39.657 38.487 0.168 0.000 1.063 241 N HN 0.778 nan 8.380 nan 0.000 0.472 242 A N 2.660 125.576 122.820 0.159 0.000 2.267 242 A HA 0.072 4.392 4.320 -0.001 0.000 0.213 242 A C 0.682 178.284 177.584 0.030 0.000 1.192 242 A CA 0.004 52.073 52.037 0.054 0.000 0.851 242 A CB 0.054 19.057 19.000 0.004 0.000 0.881 242 A HN 0.595 nan 8.150 nan 0.000 0.494 243 T N 1.880 116.514 114.554 0.133 0.000 2.866 243 T HA 0.423 4.773 4.350 -0.001 0.000 0.293 243 T C 0.209 174.911 174.700 0.002 0.000 1.005 243 T CA 0.967 63.145 62.100 0.131 0.000 1.162 243 T CB 0.486 69.374 68.868 0.035 0.000 0.968 243 T HN 0.727 nan 8.240 nan 0.000 0.530 244 A N 2.555 125.370 122.820 -0.008 0.000 2.588 244 A HA 0.806 5.126 4.320 -0.001 0.000 0.290 244 A C 1.297 178.856 177.584 -0.042 0.000 1.136 244 A CA -0.301 51.695 52.037 -0.068 0.000 0.681 244 A CB 0.671 19.583 19.000 -0.146 0.000 1.282 244 A HN 0.748 nan 8.150 nan 0.000 0.421 245 G N -0.696 108.074 108.800 -0.051 0.000 2.448 245 G HA2 0.327 4.286 3.960 -0.001 0.000 0.218 245 G HA3 0.327 4.286 3.960 -0.001 0.000 0.218 245 G C 0.702 175.582 174.900 -0.034 0.000 1.135 245 G CA 1.827 46.905 45.100 -0.036 0.000 0.784 245 G HN 1.613 nan 8.290 nan 0.000 0.543 246 T N -4.505 110.020 114.554 -0.048 0.000 2.906 246 T HA 0.278 4.628 4.350 -0.001 0.000 0.295 246 T C 1.015 175.676 174.700 -0.065 0.000 1.075 246 T CA -0.065 62.007 62.100 -0.046 0.000 1.005 246 T CB 1.270 70.111 68.868 -0.044 0.000 1.136 246 T HN 0.067 nan 8.240 nan 0.000 0.498 247 C N 1.042 120.307 119.300 -0.059 0.000 2.413 247 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 247 C C 2.281 177.208 174.990 -0.105 0.000 1.265 247 C CA 1.591 60.561 59.018 -0.079 0.000 1.752 247 C CB -1.562 26.144 27.740 -0.056 0.000 1.998 247 C HN 1.033 nan 8.230 nan 0.000 0.489 248 E N 0.636 120.784 120.200 -0.086 0.000 2.072 248 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 248 E C 2.346 178.870 176.600 -0.126 0.000 0.985 248 E CA 1.337 57.683 56.400 -0.092 0.000 0.801 248 E CB -0.298 29.366 29.700 -0.060 0.000 0.750 248 E HN 0.611 nan 8.360 nan 0.000 0.452 249 E N 0.192 120.311 120.200 -0.135 0.000 2.072 249 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 249 E C 2.018 178.433 176.600 -0.307 0.000 0.985 249 E CA 0.742 57.022 56.400 -0.201 0.000 0.801 249 E CB -0.290 29.307 29.700 -0.172 0.000 0.750 249 E HN 0.318 nan 8.360 nan 0.000 0.452 250 M N -0.217 119.239 119.600 -0.240 0.000 2.082 250 M HA -0.212 4.268 4.480 -0.001 0.000 0.258 250 M C 1.929 178.048 176.300 -0.301 0.000 1.069 250 M CA 1.466 56.615 55.300 -0.252 0.000 1.102 250 M CB -0.001 32.484 32.600 -0.192 0.000 1.336 250 M HN 0.035 nan 8.290 nan 0.000 0.404 251 M N 0.041 119.471 119.600 -0.284 0.000 2.175 251 M HA -0.150 4.329 4.480 -0.001 0.000 0.264 251 M C 1.952 178.056 176.300 -0.327 0.000 1.063 251 M CA 1.658 56.749 55.300 -0.348 0.000 1.119 251 M CB -1.141 31.289 32.600 -0.284 0.000 1.377 251 M HN 0.264 nan 8.290 nan 0.000 0.415 252 K N -0.155 120.087 120.400 -0.263 0.000 2.063 252 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 252 K C 2.136 178.558 176.600 -0.297 0.000 1.048 252 K CA 1.449 57.616 56.287 -0.200 0.000 0.928 252 K CB -0.043 32.378 32.500 -0.131 0.000 0.713 252 K HN 0.283 nan 8.250 nan 0.000 0.442 253 R N -0.098 120.042 120.500 -0.600 0.000 2.075 253 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 253 R C 2.368 178.629 176.300 -0.065 0.000 1.126 253 R CA 1.195 56.869 56.100 -0.709 0.000 0.963 253 R CB -0.317 29.453 30.300 -0.883 0.000 0.858 253 R HN 0.172 nan 8.270 nan 0.000 0.435 254 A N 1.152 123.885 122.820 -0.144 0.000 1.908 254 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 254 A C 1.391 178.993 177.584 0.030 0.000 1.181 254 A CA 0.936 52.928 52.037 -0.075 0.000 0.627 254 A CB -0.562 18.230 19.000 -0.346 0.000 0.818 254 A HN 0.064 nan 8.150 nan 0.000 0.445 258 K N 0.580 121.103 120.400 0.205 0.000 2.032 258 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 258 K C 1.301 177.984 176.600 0.138 0.000 1.048 258 K CA 1.888 58.277 56.287 0.169 0.000 0.927 258 K CB -0.137 32.495 32.500 0.219 0.000 0.712 258 K HN 0.436 nan 8.250 nan 0.000 0.441 259 E N 0.575 120.866 120.200 0.152 0.000 2.274 259 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 259 E C 1.916 178.592 176.600 0.126 0.000 0.996 259 E CA 0.641 57.115 56.400 0.123 0.000 0.840 259 E CB 0.077 29.848 29.700 0.117 0.000 0.772 259 E HN 0.424 nan 8.360 nan 0.000 0.491 260 L N -0.396 120.919 121.223 0.154 0.000 2.558 260 L HA 0.128 4.468 4.340 -0.001 0.000 0.225 260 L C 1.384 178.382 176.870 0.213 0.000 1.128 260 L CA 0.423 55.366 54.840 0.171 0.000 0.868 260 L CB -0.075 42.082 42.059 0.164 0.000 1.006 260 L HN 0.171 nan 8.230 nan 0.000 0.454 261 G N 0.828 109.729 108.800 0.167 0.000 2.153 261 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.252 261 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.252 261 G C 0.377 175.393 174.900 0.194 0.000 0.994 261 G CA 0.335 45.533 45.100 0.165 0.000 0.698 261 G HN 0.271 nan 8.290 nan 0.000 0.521 262 V N -2.453 117.544 119.914 0.138 0.000 2.953 262 V HA 0.738 4.858 4.120 -0.001 0.000 0.304 262 V C -0.036 176.089 176.094 0.052 0.000 1.073 262 V CA -0.958 61.387 62.300 0.074 0.000 1.064 262 V CB 1.266 33.075 31.823 -0.024 0.000 1.047 262 V HN 0.026 nan 8.190 nan 0.000 0.478 263 P HA 0.229 nan 4.420 nan 0.000 0.224 263 P C 0.152 177.470 177.300 0.031 0.000 1.157 263 P CA 0.876 63.985 63.100 0.015 0.000 0.799 263 P CB 0.485 32.278 31.700 0.154 0.000 0.809 264 I N -0.251 120.386 120.570 0.112 0.000 2.680 264 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 264 I C -0.990 175.174 176.117 0.079 0.000 1.244 264 I CA -1.556 59.819 61.300 0.125 0.000 1.042 264 I CB 2.170 40.274 38.000 0.173 0.000 1.277 264 I HN -0.250 nan 8.210 nan 0.000 0.423 265 I N 4.690 125.290 120.570 0.050 0.000 3.133 265 I HA 0.692 4.862 4.170 -0.001 0.000 0.311 265 I C -0.778 175.365 176.117 0.043 0.000 1.072 265 I CA -0.952 60.376 61.300 0.047 0.000 1.015 265 I CB 2.124 40.161 38.000 0.062 0.000 1.233 265 I HN 0.696 nan 8.210 nan 0.000 0.473 266 M N 1.613 121.274 119.600 0.102 0.000 2.690 266 M HA 0.632 5.111 4.480 -0.001 0.000 0.302 266 M C -1.487 174.932 176.300 0.198 0.000 1.234 266 M CA -0.577 54.813 55.300 0.151 0.000 0.853 266 M CB 2.197 34.953 32.600 0.260 0.000 1.748 266 M HN 0.775 nan 8.290 nan 0.000 0.469 267 H N -0.217 118.890 119.070 0.061 0.000 2.954 267 H HA 0.433 4.989 4.556 -0.001 0.000 0.361 267 H C -1.951 173.422 175.328 0.075 0.000 1.122 267 H CA -0.542 55.531 56.048 0.042 0.000 1.217 267 H CB 1.704 31.475 29.762 0.015 0.000 1.776 267 H HN 0.760 nan 8.280 nan 0.000 0.533 268 D N 5.189 125.337 120.400 -0.420 0.000 2.422 268 D HA -0.008 4.632 4.640 -0.001 0.000 0.227 268 D C 0.805 176.772 176.300 -0.555 0.000 1.190 268 D CA -0.138 53.674 54.000 -0.314 0.000 0.905 268 D CB -0.091 40.572 40.800 -0.229 0.000 1.034 268 D HN 0.635 nan 8.370 nan 0.000 0.507 269 Y N 1.147 121.167 120.300 -0.466 0.000 2.352 269 Y HA -0.058 4.491 4.550 -0.001 0.000 0.292 269 Y C 1.367 176.979 175.900 -0.479 0.000 1.136 269 Y CA 0.851 58.700 58.100 -0.417 0.000 1.227 269 Y CB -0.449 37.866 38.460 -0.241 0.000 0.991 269 Y HN 0.233 nan 8.280 nan 0.000 0.545 270 L N 0.378 121.073 121.223 -0.880 0.000 2.127 270 L HA -0.048 4.291 4.340 -0.001 0.000 0.203 270 L C 2.611 179.220 176.870 -0.434 0.000 1.080 270 L CA 1.495 55.851 54.840 -0.808 0.000 0.768 270 L CB -0.775 40.839 42.059 -0.742 0.000 0.924 270 L HN 0.409 nan 8.230 nan 0.000 0.444 271 T N -3.355 111.003 114.554 -0.326 0.000 2.942 271 T HA -0.008 4.341 4.350 -0.001 0.000 0.265 271 T C 1.901 176.494 174.700 -0.179 0.000 1.062 271 T CA 0.821 62.794 62.100 -0.210 0.000 1.139 271 T CB -0.560 68.212 68.868 -0.159 0.000 0.883 271 T HN 0.318 nan 8.240 nan 0.000 0.468 272 G N 1.464 110.126 108.800 -0.230 0.000 2.394 272 G HA2 0.422 4.381 3.960 -0.001 0.000 0.214 272 G HA3 0.422 4.381 3.960 -0.001 0.000 0.214 272 G C 0.857 175.737 174.900 -0.034 0.000 1.176 272 G CA 0.254 45.304 45.100 -0.084 0.000 0.786 272 G HN 1.240 nan 8.290 nan 0.000 0.533 273 G N -2.019 106.702 108.800 -0.132 0.000 2.539 273 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.686 273 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.686 273 G C 0.114 174.974 174.900 -0.067 0.000 1.258 273 G CA -0.173 44.834 45.100 -0.156 0.000 0.846 273 G HN 0.078 nan 8.290 nan 0.000 0.647 274 F N 0.641 120.599 119.950 0.013 0.000 2.171 274 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 274 F C 3.107 178.931 175.800 0.040 0.000 1.090 274 F CA 2.340 60.356 58.000 0.026 0.000 1.293 274 F CB -0.603 38.356 39.000 -0.068 0.000 1.013 274 F HN 0.557 nan 8.300 nan 0.000 0.486 275 T N -0.181 114.497 114.554 0.205 0.000 2.674 275 T HA -0.182 4.168 4.350 -0.001 0.000 0.265 275 T C 2.328 177.074 174.700 0.077 0.000 1.039 275 T CA 1.429 63.602 62.100 0.121 0.000 1.150 275 T CB -0.725 68.194 68.868 0.085 0.000 0.864 275 T HN 0.275 nan 8.240 nan 0.000 0.427 276 A N 2.089 124.947 122.820 0.064 0.000 1.877 276 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 276 A C 2.265 179.818 177.584 -0.051 0.000 1.186 276 A CA 1.755 53.794 52.037 0.002 0.000 0.620 276 A CB -0.886 18.128 19.000 0.023 0.000 0.822 276 A HN 0.552 nan 8.150 nan 0.000 0.443 277 N N -0.652 118.095 118.700 0.078 0.000 2.104 277 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 277 N C 1.638 177.179 175.510 0.051 0.000 1.024 277 N CA 2.056 55.155 53.050 0.081 0.000 0.853 277 N CB -0.160 38.502 38.487 0.292 0.000 1.008 277 N HN 0.457 nan 8.380 nan 0.000 0.424 278 T N 0.003 114.617 114.554 0.100 0.000 2.746 278 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 278 T C 2.127 176.848 174.700 0.035 0.000 1.039 278 T CA 1.162 63.311 62.100 0.082 0.000 1.142 278 T CB -0.300 68.632 68.868 0.106 0.000 0.866 278 T HN 0.197 nan 8.240 nan 0.000 0.444 279 S N 1.264 116.972 115.700 0.015 0.000 2.359 279 S HA -0.075 4.395 4.470 -0.001 0.000 0.224 279 S C 1.942 176.544 174.600 0.002 0.000 1.035 279 S CA 0.886 59.087 58.200 0.002 0.000 1.018 279 S CB -0.530 62.657 63.200 -0.021 0.000 0.876 279 S HN 0.244 nan 8.310 nan 0.000 0.448 280 L N 1.717 122.903 121.223 -0.061 0.000 2.046 280 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 280 L C 2.371 179.258 176.870 0.027 0.000 1.077 280 L CA 1.882 56.683 54.840 -0.066 0.000 0.747 280 L CB -1.061 40.853 42.059 -0.241 0.000 0.896 280 L HN 0.259 nan 8.230 nan 0.000 0.432 281 A N -0.392 122.432 122.820 0.006 0.000 1.908 281 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 281 A C 2.277 179.867 177.584 0.010 0.000 1.181 281 A CA 2.144 54.188 52.037 0.011 0.000 0.627 281 A CB -0.882 18.118 19.000 0.001 0.000 0.818 281 A HN 0.500 nan 8.150 nan 0.000 0.445 282 I N -2.134 118.449 120.570 0.022 0.000 2.226 282 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 282 I C 2.454 178.585 176.117 0.023 0.000 1.100 282 I CA 1.803 63.110 61.300 0.011 0.000 1.374 282 I CB -0.400 37.610 38.000 0.017 0.000 1.057 282 I HN 0.549 nan 8.210 nan 0.000 0.413 283 Y N 0.840 121.118 120.300 -0.037 0.000 2.181 283 Y HA -0.328 4.221 4.550 -0.001 0.000 0.288 283 Y C 2.699 178.590 175.900 -0.016 0.000 1.146 283 Y CA 1.640 59.724 58.100 -0.027 0.000 1.164 283 Y CB -0.388 38.053 38.460 -0.033 0.000 0.982 283 Y HN 0.192 nan 8.280 nan 0.000 0.515 284 C N 0.126 119.486 119.300 0.100 0.000 2.429 284 C HA -0.136 4.324 4.460 -0.001 0.000 0.277 284 C C 2.754 177.718 174.990 -0.042 0.000 1.262 284 C CA 1.410 60.465 59.018 0.061 0.000 1.733 284 C CB -1.183 26.629 27.740 0.120 0.000 2.010 284 C HN 0.586 nan 8.230 nan 0.000 0.483 285 R N 1.807 122.233 120.500 -0.123 0.000 2.083 285 R HA -0.114 4.226 4.340 -0.001 0.000 0.237 285 R C 1.502 177.715 176.300 -0.146 0.000 1.137 285 R CA 2.089 58.067 56.100 -0.204 0.000 0.951 285 R CB -0.877 29.323 30.300 -0.167 0.000 0.851 285 R HN 0.437 nan 8.270 nan 0.000 0.434 286 D N -0.396 119.903 120.400 -0.168 0.000 2.269 286 D HA -0.051 4.589 4.640 -0.001 0.000 0.208 286 D C 0.516 176.682 176.300 -0.223 0.000 0.963 286 D CA 0.916 54.806 54.000 -0.182 0.000 0.864 286 D CB -0.013 40.673 40.800 -0.189 0.000 0.936 286 D HN 0.376 nan 8.370 nan 0.000 0.505 287 N N -0.666 117.859 118.700 -0.292 0.000 2.171 287 N HA 0.118 4.857 4.740 -0.001 0.000 0.212 287 N C 0.739 176.182 175.510 -0.110 0.000 1.184 287 N CA 0.337 53.231 53.050 -0.260 0.000 0.888 287 N CB 1.839 40.030 38.487 -0.492 0.000 1.038 287 N HN 0.047 nan 8.380 nan 0.000 0.517 288 G N 1.855 110.643 108.800 -0.019 0.000 2.272 288 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.280 288 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.280 288 G C -0.230 174.625 174.900 -0.075 0.000 1.067 288 G CA 0.123 45.261 45.100 0.063 0.000 0.902 288 G HN 0.242 nan 8.290 nan 0.000 0.500 289 L N -0.425 120.826 121.223 0.047 0.000 2.322 289 L HA 0.618 4.958 4.340 -0.001 0.000 0.279 289 L C 0.921 177.851 176.870 0.099 0.000 1.036 289 L CA -1.136 53.693 54.840 -0.019 0.000 0.807 289 L CB 1.035 43.145 42.059 0.086 0.000 1.226 289 L HN 0.163 nan 8.230 nan 0.000 0.433 290 F N 3.049 122.983 119.950 -0.027 0.000 2.459 290 F HA 0.174 4.701 4.527 -0.001 0.000 0.346 290 F C 0.147 175.894 175.800 -0.089 0.000 1.128 290 F CA -0.580 57.379 58.000 -0.069 0.000 1.268 290 F CB 1.008 39.889 39.000 -0.199 0.000 1.161 290 F HN 0.228 nan 8.300 nan 0.000 0.583 291 L N 3.933 125.210 121.223 0.090 0.000 2.345 291 L HA 0.295 4.635 4.340 -0.001 0.000 0.274 291 L C -0.882 175.856 176.870 -0.220 0.000 0.999 291 L CA -0.513 54.304 54.840 -0.037 0.000 0.849 291 L CB 0.491 42.555 42.059 0.009 0.000 1.220 291 L HN 0.489 nan 8.230 nan 0.000 0.422 292 H N 5.316 124.128 119.070 -0.429 0.000 2.620 292 H HA 0.509 5.065 4.556 -0.000 0.000 0.313 292 H C -0.759 174.452 175.328 -0.194 0.000 1.075 292 H CA -0.394 55.330 56.048 -0.539 0.000 1.397 292 H CB 0.698 29.811 29.762 -1.083 0.000 1.446 292 H HN 0.488 nan 8.280 nan 0.000 0.493 293 I N 5.991 126.187 120.570 -0.624 0.000 2.339 293 I HA 0.104 4.274 4.170 -0.001 0.000 0.290 293 I C 0.157 176.079 176.117 -0.326 0.000 0.994 293 I CA -0.378 60.714 61.300 -0.348 0.000 1.191 293 I CB 0.758 38.551 38.000 -0.344 0.000 1.343 293 I HN 0.726 nan 8.210 nan 0.000 0.458 294 H N 7.620 126.593 119.070 -0.162 0.000 2.489 294 H HA 0.301 4.857 4.556 -0.001 0.000 0.322 294 H C 0.391 175.678 175.328 -0.068 0.000 1.091 294 H CA -0.438 55.485 56.048 -0.208 0.000 1.291 294 H CB 1.374 31.058 29.762 -0.130 0.000 1.436 294 H HN 0.576 nan 8.280 nan 0.000 0.480 295 R N 3.197 123.494 120.500 -0.337 0.000 2.568 295 R HA 0.389 4.728 4.340 -0.001 0.000 0.288 295 R C 0.187 176.503 176.300 0.028 0.000 1.077 295 R CA -0.407 55.691 56.100 -0.003 0.000 1.102 295 R CB -0.095 30.174 30.300 -0.051 0.000 1.278 295 R HN 0.374 nan 8.270 nan 0.000 0.560 296 A N 2.188 125.135 122.820 0.213 0.000 2.598 296 A HA 0.057 4.377 4.320 -0.001 0.000 0.239 296 A C 1.104 178.690 177.584 0.005 0.000 1.032 296 A CA 1.076 53.222 52.037 0.182 0.000 0.760 296 A CB -0.394 18.679 19.000 0.123 0.000 0.946 296 A HN 0.971 nan 8.150 nan 0.000 0.512 297 M N 0.845 120.433 119.600 -0.020 0.000 2.979 297 M HA -0.327 4.153 4.480 -0.001 0.000 0.202 297 M C 0.659 176.894 176.300 -0.108 0.000 0.602 297 M CA 2.424 57.670 55.300 -0.090 0.000 0.774 297 M CB -2.580 29.958 32.600 -0.103 0.000 2.769 297 M HN 1.290 nan 8.290 nan 0.000 0.294 298 H N 0.195 119.200 119.070 -0.109 0.000 2.353 298 H HA 0.239 4.795 4.556 -0.001 0.000 0.298 298 H C 1.935 177.229 175.328 -0.057 0.000 1.103 298 H CA 2.319 58.329 56.048 -0.062 0.000 1.293 298 H CB -0.732 29.026 29.762 -0.007 0.000 1.372 298 H HN 0.615 nan 8.280 nan 0.000 0.501 299 A N 1.135 123.421 122.820 -0.890 0.000 2.121 299 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 299 A C 2.523 179.956 177.584 -0.252 0.000 1.154 299 A CA 1.138 52.821 52.037 -0.590 0.000 0.679 299 A CB -0.762 17.872 19.000 -0.610 0.000 0.795 299 A HN 0.368 nan 8.150 nan 0.000 0.458 300 V N -0.266 119.534 119.914 -0.190 0.000 2.469 300 V HA -0.260 3.860 4.120 -0.001 0.000 0.251 300 V C 2.216 178.277 176.094 -0.055 0.000 1.064 300 V CA 2.183 64.423 62.300 -0.099 0.000 1.066 300 V CB -0.546 31.229 31.823 -0.082 0.000 0.667 300 V HN 0.616 nan 8.190 nan 0.000 0.461 301 I N 0.477 121.015 120.570 -0.054 0.000 2.927 301 I HA -0.010 4.159 4.170 -0.001 0.000 0.268 301 I C 1.689 177.809 176.117 0.005 0.000 1.153 301 I CA 1.049 62.341 61.300 -0.014 0.000 1.459 301 I CB -0.043 37.957 38.000 0.000 0.000 1.149 301 I HN 0.455 nan 8.210 nan 0.000 0.443 302 D N -0.514 119.880 120.400 -0.010 0.000 2.433 302 D HA -0.025 4.614 4.640 -0.001 0.000 0.211 302 D C 1.831 178.117 176.300 -0.025 0.000 1.114 302 D CA -0.025 53.977 54.000 0.002 0.000 0.837 302 D CB 0.037 40.872 40.800 0.059 0.000 0.984 302 D HN -0.070 nan 8.370 nan 0.000 0.505 303 R N 0.228 120.708 120.500 -0.034 0.000 2.062 303 R HA 0.066 4.405 4.340 -0.001 0.000 0.226 303 R C 0.443 176.759 176.300 0.027 0.000 1.125 303 R CA 1.121 57.205 56.100 -0.026 0.000 0.966 303 R CB -0.145 30.120 30.300 -0.058 0.000 0.861 303 R HN 0.038 nan 8.270 nan 0.000 0.433 304 Q N 0.461 120.291 119.800 0.050 0.000 2.261 304 Q HA 0.090 4.430 4.340 -0.001 0.000 0.252 304 Q C 0.348 176.413 176.000 0.109 0.000 0.915 304 Q CA 0.056 55.906 55.803 0.078 0.000 0.915 304 Q CB 1.398 30.189 28.738 0.088 0.000 1.204 304 Q HN 0.220 nan 8.270 nan 0.000 0.421 305 R N 2.279 122.843 120.500 0.107 0.000 2.115 305 R HA -0.138 4.202 4.340 -0.001 0.000 0.230 305 R C 1.311 177.681 176.300 0.117 0.000 1.111 305 R CA 1.654 57.826 56.100 0.120 0.000 0.976 305 R CB 0.283 30.643 30.300 0.099 0.000 0.870 305 R HN 0.652 nan 8.270 nan 0.000 0.445 306 N N -1.077 117.695 118.700 0.121 0.000 2.424 306 N HA -0.106 4.634 4.740 -0.001 0.000 0.178 306 N C -0.364 175.266 175.510 0.200 0.000 1.060 306 N CA 0.720 53.848 53.050 0.131 0.000 0.901 306 N CB 0.093 38.646 38.487 0.110 0.000 0.979 306 N HN 0.282 nan 8.380 nan 0.000 0.451 307 H N -1.512 117.623 119.070 0.109 0.000 3.029 307 H HA 0.558 5.113 4.556 -0.001 0.000 0.358 307 H C 0.081 175.509 175.328 0.167 0.000 1.129 307 H CA 0.353 56.495 56.048 0.157 0.000 1.230 307 H CB 1.381 31.223 29.762 0.133 0.000 1.827 307 H HN 0.322 nan 8.280 nan 0.000 0.530 308 G N 2.553 111.283 108.800 -0.116 0.000 2.250 308 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.196 308 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.196 308 G C -1.525 173.377 174.900 0.004 0.000 1.308 308 G CA -0.306 44.770 45.100 -0.040 0.000 1.207 308 G HN 0.652 nan 8.290 nan 0.000 0.505 309 I N 0.965 121.528 120.570 -0.012 0.000 2.534 309 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 309 I C 0.169 176.328 176.117 0.070 0.000 1.077 309 I CA -0.875 60.427 61.300 0.003 0.000 1.051 309 I CB 1.999 39.953 38.000 -0.078 0.000 1.234 309 I HN 0.679 nan 8.210 nan 0.000 0.425 310 H N 4.801 123.887 119.070 0.028 0.000 2.871 310 H HA -0.013 4.543 4.556 -0.000 0.000 0.355 310 H C 0.508 175.900 175.328 0.107 0.000 1.092 310 H CA 0.711 56.812 56.048 0.089 0.000 1.420 310 H CB 1.017 30.828 29.762 0.082 0.000 1.400 310 H HN 0.654 nan 8.280 nan 0.000 0.604 311 F N 5.194 124.903 119.950 -0.402 0.000 2.192 311 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 311 F C 2.609 178.345 175.800 -0.107 0.000 1.079 311 F CA 1.861 59.704 58.000 -0.263 0.000 1.303 311 F CB -0.119 38.571 39.000 -0.516 0.000 1.024 311 F HN 0.684 nan 8.300 nan 0.000 0.494 312 R N -0.373 120.221 120.500 0.157 0.000 2.127 312 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 312 R C 1.791 178.067 176.300 -0.039 0.000 1.134 312 R CA 1.936 58.073 56.100 0.061 0.000 0.975 312 R CB -1.413 29.092 30.300 0.343 0.000 0.865 312 R HN 0.298 nan 8.270 nan 0.000 0.447 313 V N 1.940 121.864 119.914 0.018 0.000 2.379 313 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 313 V C 2.475 178.609 176.094 0.067 0.000 1.044 313 V CA 1.434 63.755 62.300 0.035 0.000 1.036 313 V CB -0.396 31.433 31.823 0.010 0.000 0.664 313 V HN 0.271 nan 8.190 nan 0.000 0.453 314 L N 0.247 121.464 121.223 -0.010 0.000 2.131 314 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 314 L C 2.667 179.451 176.870 -0.144 0.000 1.092 314 L CA 1.461 56.343 54.840 0.070 0.000 0.759 314 L CB -0.803 41.302 42.059 0.076 0.000 0.903 314 L HN 0.368 nan 8.230 nan 0.000 0.435 315 A N 0.117 122.584 122.820 -0.588 0.000 1.897 315 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 315 A C 2.359 179.828 177.584 -0.192 0.000 1.181 315 A CA 1.179 52.892 52.037 -0.540 0.000 0.620 315 A CB -0.230 18.339 19.000 -0.719 0.000 0.821 315 A HN 0.254 nan 8.150 nan 0.000 0.443 316 K N -0.142 120.240 120.400 -0.029 0.000 2.032 316 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 316 K C 2.325 178.970 176.600 0.074 0.000 1.048 316 K CA 1.201 57.598 56.287 0.183 0.000 0.927 316 K CB -0.366 32.273 32.500 0.233 0.000 0.712 316 K HN 0.428 nan 8.250 nan 0.000 0.441 317 A N 1.963 124.804 122.820 0.035 0.000 1.908 317 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 317 A C 2.069 179.616 177.584 -0.062 0.000 1.181 317 A CA 1.208 53.193 52.037 -0.087 0.000 0.627 317 A CB -0.611 18.311 19.000 -0.129 0.000 0.818 317 A HN 0.267 nan 8.150 nan 0.000 0.445 318 L N -0.481 120.736 121.223 -0.011 0.000 2.056 318 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 318 L C 2.499 179.232 176.870 -0.229 0.000 1.078 318 L CA 2.330 57.050 54.840 -0.199 0.000 0.749 318 L CB -0.868 40.807 42.059 -0.639 0.000 0.901 318 L HN 0.546 nan 8.230 nan 0.000 0.433 319 R N -0.455 119.891 120.500 -0.256 0.000 2.091 319 R HA -0.212 4.128 4.340 -0.001 0.000 0.238 319 R C 2.335 178.470 176.300 -0.275 0.000 1.136 319 R CA 2.075 57.970 56.100 -0.341 0.000 0.959 319 R CB -0.146 29.791 30.300 -0.605 0.000 0.856 319 R HN 0.371 nan 8.270 nan 0.000 0.437 320 M N -0.980 118.471 119.600 -0.249 0.000 2.099 320 M HA -0.121 4.358 4.480 -0.001 0.000 0.262 320 M C 2.513 178.711 176.300 -0.171 0.000 1.067 320 M CA 1.807 56.873 55.300 -0.390 0.000 1.124 320 M CB -0.220 31.859 32.600 -0.868 0.000 1.353 320 M HN 0.144 nan 8.290 nan 0.000 0.410 321 S N -0.311 115.334 115.700 -0.091 0.000 2.383 321 S HA 0.112 4.582 4.470 -0.001 0.000 0.227 321 S C 0.836 175.464 174.600 0.047 0.000 1.026 321 S CA 1.107 59.352 58.200 0.075 0.000 0.981 321 S CB -0.329 62.995 63.200 0.208 0.000 0.818 321 S HN 0.664 nan 8.310 nan 0.000 0.472 322 G N -1.402 107.375 108.800 -0.039 0.000 3.239 322 G HA2 0.415 4.374 3.960 -0.001 0.000 0.666 322 G HA3 0.415 4.374 3.960 -0.001 0.000 0.666 322 G C -0.313 174.528 174.900 -0.099 0.000 1.313 322 G CA -0.481 44.581 45.100 -0.063 0.000 1.001 322 G HN 1.031 nan 8.290 nan 0.000 0.573 323 G N 0.732 109.451 108.800 -0.135 0.000 2.691 323 G HA2 0.595 4.555 3.960 -0.001 0.000 0.298 323 G HA3 0.595 4.555 3.960 -0.001 0.000 0.298 323 G C -0.055 174.764 174.900 -0.134 0.000 1.471 323 G CA 0.194 45.205 45.100 -0.149 0.000 0.912 323 G HN 0.332 nan 8.290 nan 0.000 0.553 324 D N -0.130 120.201 120.400 -0.116 0.000 2.213 324 D HA 0.055 4.695 4.640 -0.001 0.000 0.205 324 D C 0.436 176.731 176.300 -0.007 0.000 0.961 324 D CA 1.165 55.111 54.000 -0.091 0.000 0.853 324 D CB 0.272 40.995 40.800 -0.129 0.000 0.967 324 D HN 0.571 nan 8.370 nan 0.000 0.496 325 H N -0.917 117.988 119.070 -0.276 0.000 2.747 325 H HA 0.544 5.100 4.556 -0.001 0.000 0.371 325 H C -1.095 174.015 175.328 -0.363 0.000 1.161 325 H CA -1.069 54.795 56.048 -0.307 0.000 1.167 325 H CB 2.696 32.259 29.762 -0.331 0.000 1.732 325 H HN -0.124 nan 8.280 nan 0.000 0.544 326 L N 1.788 122.917 121.223 -0.157 0.000 2.493 326 L HA 0.232 4.571 4.340 -0.001 0.000 0.265 326 L C -0.851 175.989 176.870 -0.050 0.000 0.954 326 L CA -0.403 54.344 54.840 -0.154 0.000 0.844 326 L CB 1.640 43.608 42.059 -0.151 0.000 1.302 326 L HN 0.708 nan 8.230 nan 0.000 0.405 327 H N 2.484 121.432 119.070 -0.204 0.000 2.928 327 H HA 0.166 4.721 4.556 -0.001 0.000 0.338 327 H C 0.264 175.509 175.328 -0.138 0.000 1.047 327 H CA 0.807 56.739 56.048 -0.193 0.000 1.435 327 H CB 1.004 30.583 29.762 -0.305 0.000 1.428 327 H HN 0.780 nan 8.280 nan 0.000 0.590 328 S N 1.681 117.383 115.700 0.005 0.000 2.603 328 S HA 0.296 4.766 4.470 -0.001 0.000 0.232 328 S C 0.982 175.709 174.600 0.213 0.000 1.016 328 S CA 0.045 58.387 58.200 0.236 0.000 0.976 328 S CB 1.059 64.479 63.200 0.367 0.000 0.921 328 S HN 1.092 nan 8.310 nan 0.000 0.516 329 G N 1.371 110.172 108.800 0.001 0.000 2.795 329 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.664 329 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.664 329 G C 0.296 175.251 174.900 0.090 0.000 1.381 329 G CA 0.154 45.272 45.100 0.029 0.000 0.853 329 G HN 1.000 nan 8.290 nan 0.000 0.545 330 T N -3.224 111.359 114.554 0.048 0.000 2.959 330 T HA 0.448 4.798 4.350 -0.001 0.000 0.254 330 T C 1.840 176.606 174.700 0.109 0.000 1.003 330 T CA 1.312 63.451 62.100 0.066 0.000 0.950 330 T CB 0.451 69.238 68.868 -0.134 0.000 1.090 330 T HN 2.275 nan 8.240 nan 0.000 0.503 331 V N 0.822 120.771 119.914 0.059 0.000 0.481 331 V HA -0.338 3.782 4.120 -0.001 0.000 0.092 331 V C 2.080 178.181 176.094 0.011 0.000 2.400 331 V CA 2.039 64.353 62.300 0.023 0.000 3.646 331 V CB -1.948 29.867 31.823 -0.014 0.000 0.927 331 V HN 0.701 nan 8.190 nan 0.000 0.973 332 V N -1.386 118.507 119.914 -0.033 0.000 3.650 332 V HA 0.672 4.792 4.120 -0.001 0.000 0.271 332 V C 1.271 177.282 176.094 -0.138 0.000 1.281 332 V CA 1.279 63.550 62.300 -0.049 0.000 1.120 332 V CB -0.002 31.798 31.823 -0.038 0.000 0.856 332 V HN 0.899 nan 8.190 nan 0.000 0.443 333 G N 1.294 109.948 108.800 -0.243 0.000 2.509 333 G HA2 0.278 4.238 3.960 -0.001 0.000 0.269 333 G HA3 0.278 4.238 3.960 -0.001 0.000 0.269 333 G C 0.761 175.351 174.900 -0.516 0.000 1.416 333 G CA 0.051 44.906 45.100 -0.408 0.000 1.052 333 G HN 0.469 nan 8.290 nan 0.000 0.542 334 K N -1.214 118.650 120.400 -0.894 0.000 2.365 334 K HA 0.103 4.422 4.320 -0.001 0.000 0.199 334 K C 0.212 176.615 176.600 -0.329 0.000 1.045 334 K CA 0.476 56.236 56.287 -0.877 0.000 0.962 334 K CB -0.266 31.722 32.500 -0.854 0.000 0.759 334 K HN 0.180 nan 8.250 nan 0.000 0.469 335 L N 1.738 122.819 121.223 -0.236 0.000 2.334 335 L HA 0.306 4.646 4.340 -0.001 0.000 0.272 335 L C -0.020 176.810 176.870 -0.067 0.000 1.020 335 L CA -0.938 53.824 54.840 -0.130 0.000 0.812 335 L CB 1.736 43.734 42.059 -0.101 0.000 1.264 335 L HN 0.088 nan 8.230 nan 0.000 0.439 336 E N 0.727 120.905 120.200 -0.038 0.000 2.373 336 E HA 0.489 4.839 4.350 -0.001 0.000 0.267 336 E C -0.342 176.283 176.600 0.041 0.000 1.032 336 E CA -0.053 56.354 56.400 0.011 0.000 0.889 336 E CB 0.802 30.507 29.700 0.009 0.000 0.984 336 E HN 0.750 nan 8.360 nan 0.000 0.425 337 G N 4.097 112.938 108.800 0.070 0.000 1.974 337 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.303 337 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.303 337 G C -1.031 173.917 174.900 0.080 0.000 2.080 337 G CA -0.741 44.425 45.100 0.109 0.000 0.896 337 G HN 0.472 nan 8.290 nan 0.000 0.514 338 E N 2.206 122.462 120.200 0.093 0.000 2.392 338 E HA 0.128 4.478 4.350 -0.001 0.000 0.264 338 E C 1.473 178.073 176.600 0.001 0.000 1.024 338 E CA -0.535 55.899 56.400 0.056 0.000 0.903 338 E CB 1.014 30.760 29.700 0.077 0.000 0.963 338 E HN 0.581 nan 8.360 nan 0.000 0.432 339 R N 3.144 123.627 120.500 -0.028 0.000 2.094 339 R HA -0.189 4.151 4.340 -0.001 0.000 0.239 339 R C 1.494 177.722 176.300 -0.120 0.000 1.137 339 R CA 1.786 57.833 56.100 -0.088 0.000 0.943 339 R CB 0.041 30.298 30.300 -0.071 0.000 0.850 339 R HN 0.503 nan 8.270 nan 0.000 0.433 340 E N 0.124 120.280 120.200 -0.073 0.000 2.072 340 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 340 E C 2.160 178.709 176.600 -0.086 0.000 0.985 340 E CA 1.093 57.447 56.400 -0.076 0.000 0.801 340 E CB -0.376 29.299 29.700 -0.042 0.000 0.750 340 E HN 0.217 nan 8.360 nan 0.000 0.452 341 V N 1.475 121.369 119.914 -0.035 0.000 2.287 341 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 341 V C 2.384 178.342 176.094 -0.227 0.000 1.053 341 V CA 2.292 64.609 62.300 0.029 0.000 1.027 341 V CB -0.893 31.061 31.823 0.218 0.000 0.646 341 V HN 0.295 nan 8.190 nan 0.000 0.447 342 T N 0.206 114.514 114.554 -0.409 0.000 2.737 342 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 342 T C 1.893 176.106 174.700 -0.811 0.000 1.038 342 T CA 1.498 63.017 62.100 -0.969 0.000 1.144 342 T CB -0.310 68.297 68.868 -0.434 0.000 0.866 342 T HN 0.291 nan 8.240 nan 0.000 0.434 343 L N 0.704 121.671 121.223 -0.428 0.000 2.079 343 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 343 L C 2.951 179.702 176.870 -0.199 0.000 1.081 343 L CA 1.345 56.011 54.840 -0.290 0.000 0.752 343 L CB -1.004 40.931 42.059 -0.206 0.000 0.896 343 L HN 0.366 nan 8.230 nan 0.000 0.433 344 G N 0.938 109.632 108.800 -0.177 0.000 2.433 344 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.216 344 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.216 344 G C 1.311 176.247 174.900 0.060 0.000 1.186 344 G CA 1.024 46.099 45.100 -0.042 0.000 0.779 344 G HN 0.480 nan 8.290 nan 0.000 0.543 345 F N 0.754 120.787 119.950 0.139 0.000 2.407 345 F HA 0.209 4.735 4.527 -0.001 0.000 0.299 345 F C 2.203 178.090 175.800 0.144 0.000 1.097 345 F CA 0.100 58.198 58.000 0.165 0.000 1.422 345 F CB -0.922 38.221 39.000 0.239 0.000 1.067 345 F HN -0.001 nan 8.300 nan 0.000 0.539 346 V N 1.407 121.401 119.914 0.133 0.000 2.343 346 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 346 V C 2.161 178.333 176.094 0.131 0.000 1.051 346 V CA 2.347 64.751 62.300 0.175 0.000 1.036 346 V CB -0.710 31.156 31.823 0.070 0.000 0.654 346 V HN 0.237 nan 8.190 nan 0.000 0.451 347 D N 0.075 120.529 120.400 0.090 0.000 2.117 347 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 347 D C 2.098 178.490 176.300 0.153 0.000 0.987 347 D CA 1.205 55.264 54.000 0.099 0.000 0.829 347 D CB -0.303 40.544 40.800 0.079 0.000 0.961 347 D HN 0.336 nan 8.370 nan 0.000 0.460 348 L N -0.192 121.158 121.223 0.211 0.000 2.191 348 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 348 L C 2.427 179.415 176.870 0.197 0.000 1.103 348 L CA 0.758 55.790 54.840 0.320 0.000 0.769 348 L CB -0.248 42.013 42.059 0.336 0.000 0.908 348 L HN 0.058 nan 8.230 nan 0.000 0.438 349 M N -1.408 118.246 119.600 0.090 0.000 2.236 349 M HA -0.088 4.391 4.480 -0.001 0.000 0.266 349 M C 2.254 178.455 176.300 -0.166 0.000 1.070 349 M CA 1.516 56.770 55.300 -0.076 0.000 1.137 349 M CB -0.074 32.544 32.600 0.029 0.000 1.378 349 M HN 0.101 nan 8.290 nan 0.000 0.426 350 R N -0.425 120.041 120.500 -0.057 0.000 2.146 350 R HA 0.096 4.436 4.340 -0.001 0.000 0.206 350 R C -0.035 176.239 176.300 -0.044 0.000 1.049 350 R CA 0.324 56.392 56.100 -0.054 0.000 1.029 350 R CB 0.200 30.507 30.300 0.011 0.000 0.949 350 R HN 0.251 nan 8.270 nan 0.000 0.471 351 D N 0.155 120.567 120.400 0.020 0.000 2.348 351 D HA 0.006 4.646 4.640 -0.001 0.000 0.249 351 D C 0.285 176.686 176.300 0.168 0.000 1.110 351 D CA -0.077 53.982 54.000 0.099 0.000 0.967 351 D CB 1.170 42.058 40.800 0.147 0.000 1.139 351 D HN -0.107 nan 8.370 nan 0.000 0.466 352 D N -1.154 119.374 120.400 0.213 0.000 2.240 352 D HA -0.073 4.567 4.640 -0.001 0.000 0.206 352 D C -0.674 175.877 176.300 0.418 0.000 0.963 352 D CA 0.558 54.737 54.000 0.298 0.000 0.863 352 D CB 0.274 41.201 40.800 0.211 0.000 0.973 352 D HN 0.312 nan 8.370 nan 0.000 0.501 353 Y N -0.210 120.207 120.300 0.195 0.000 2.362 353 Y HA 0.444 4.993 4.550 -0.001 0.000 0.326 353 Y C -1.689 174.284 175.900 0.121 0.000 1.083 353 Y CA -0.957 57.222 58.100 0.133 0.000 1.073 353 Y CB 1.671 40.180 38.460 0.082 0.000 1.211 353 Y HN -0.325 nan 8.280 nan 0.000 0.433 354 V N 6.015 125.844 119.914 -0.143 0.000 2.409 354 V HA 0.303 4.423 4.120 -0.001 0.000 0.290 354 V C -0.449 175.553 176.094 -0.154 0.000 1.017 354 V CA -1.028 61.251 62.300 -0.036 0.000 0.841 354 V CB 1.350 33.207 31.823 0.057 0.000 1.003 354 V HN 0.679 nan 8.190 nan 0.000 0.426 355 E N 2.909 123.089 120.200 -0.033 0.000 2.398 355 E HA 0.087 4.437 4.350 -0.001 0.000 0.263 355 E C 0.178 176.770 176.600 -0.014 0.000 1.046 355 E CA -0.328 56.064 56.400 -0.014 0.000 0.908 355 E CB 1.030 30.776 29.700 0.075 0.000 0.963 355 E HN 0.551 nan 8.360 nan 0.000 0.431 356 K N 2.031 122.424 120.400 -0.013 0.000 2.543 356 K HA -0.160 4.160 4.320 -0.001 0.000 0.279 356 K C -0.545 176.035 176.600 -0.033 0.000 1.001 356 K CA 0.791 57.068 56.287 -0.017 0.000 1.088 356 K CB 0.274 32.766 32.500 -0.012 0.000 0.863 356 K HN 0.343 nan 8.250 nan 0.000 0.488 357 D N 3.821 124.184 120.400 -0.062 0.000 2.474 357 D HA 0.131 4.770 4.640 -0.001 0.000 0.234 357 D C 0.240 176.467 176.300 -0.122 0.000 1.323 357 D CA -0.456 53.501 54.000 -0.071 0.000 0.915 357 D CB 0.506 41.284 40.800 -0.037 0.000 1.487 357 D HN 0.484 nan 8.370 nan 0.000 0.524 358 R N 0.654 121.047 120.500 -0.179 0.000 2.152 358 R HA -0.063 4.277 4.340 -0.001 0.000 0.232 358 R C 1.813 178.002 176.300 -0.185 0.000 1.117 358 R CA 1.154 57.088 56.100 -0.277 0.000 0.981 358 R CB -0.517 29.593 30.300 -0.315 0.000 0.870 358 R HN 0.491 nan 8.270 nan 0.000 0.451 359 S N 0.198 115.829 115.700 -0.116 0.000 2.507 359 S HA -0.038 4.432 4.470 -0.001 0.000 0.235 359 S C 1.425 175.986 174.600 -0.064 0.000 0.988 359 S CA 0.607 58.760 58.200 -0.078 0.000 0.944 359 S CB 0.029 63.195 63.200 -0.057 0.000 0.762 359 S HN 0.264 nan 8.310 nan 0.000 0.526 360 R N -0.081 120.377 120.500 -0.069 0.000 2.596 360 R HA 0.307 4.646 4.340 -0.001 0.000 0.369 360 R C 1.124 177.404 176.300 -0.033 0.000 1.042 360 R CA 0.281 56.352 56.100 -0.048 0.000 1.120 360 R CB 0.470 30.745 30.300 -0.042 0.000 1.353 360 R HN 0.489 nan 8.270 nan 0.000 0.564 361 G N 1.878 110.635 108.800 -0.071 0.000 2.153 361 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.252 361 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.252 361 G C 0.157 175.082 174.900 0.043 0.000 0.994 361 G CA -0.015 45.060 45.100 -0.042 0.000 0.698 361 G HN 0.291 nan 8.290 nan 0.000 0.521 362 I N 0.789 121.347 120.570 -0.021 0.000 2.281 362 I HA 0.305 4.475 4.170 -0.001 0.000 0.293 362 I C 1.319 177.409 176.117 -0.046 0.000 1.085 362 I CA -0.853 60.471 61.300 0.039 0.000 1.257 362 I CB 0.365 38.382 38.000 0.028 0.000 1.430 362 I HN 0.071 nan 8.210 nan 0.000 0.489 363 Y N 5.174 125.361 120.300 -0.188 0.000 2.420 363 Y HA 0.133 4.683 4.550 -0.001 0.000 0.292 363 Y C 0.319 175.894 175.900 -0.542 0.000 1.119 363 Y CA 0.663 58.521 58.100 -0.404 0.000 1.229 363 Y CB 0.017 38.096 38.460 -0.634 0.000 1.026 363 Y HN 0.300 nan 8.280 nan 0.000 0.554 364 F N -1.687 118.361 119.950 0.164 0.000 2.576 364 F HA 0.368 4.895 4.527 -0.001 0.000 0.313 364 F C 0.274 176.055 175.800 -0.032 0.000 1.078 364 F CA -1.780 56.259 58.000 0.066 0.000 0.921 364 F CB 0.969 40.000 39.000 0.052 0.000 1.232 364 F HN -0.502 nan 8.300 nan 0.000 0.459 365 T N 1.950 116.575 114.554 0.119 0.000 2.888 365 T HA 0.187 4.537 4.350 -0.001 0.000 0.301 365 T C -0.373 174.218 174.700 -0.182 0.000 1.001 365 T CA 0.141 62.192 62.100 -0.083 0.000 1.147 365 T CB 0.363 69.170 68.868 -0.103 0.000 0.931 365 T HN 0.435 nan 8.240 nan 0.000 0.541 366 Q N 2.899 122.504 119.800 -0.326 0.000 2.341 366 Q HA 0.327 4.666 4.340 -0.001 0.000 0.268 366 Q C -1.422 174.237 176.000 -0.569 0.000 1.013 366 Q CA -0.670 54.873 55.803 -0.434 0.000 0.798 366 Q CB 1.219 29.721 28.738 -0.394 0.000 1.253 366 Q HN 0.472 nan 8.270 nan 0.000 0.457 367 D N 4.069 124.178 120.400 -0.485 0.000 2.392 367 D HA 0.244 4.883 4.640 -0.001 0.000 0.228 367 D C -1.073 175.110 176.300 -0.195 0.000 1.074 367 D CA -0.223 53.651 54.000 -0.209 0.000 0.838 367 D CB 0.360 41.168 40.800 0.014 0.000 1.067 367 D HN 0.478 nan 8.370 nan 0.000 0.511 371 M N 3.848 123.524 119.600 0.127 0.000 2.252 371 M HA 0.178 4.658 4.480 -0.001 0.000 0.348 371 M C -2.545 173.729 176.300 -0.044 0.000 1.334 371 M CA -0.848 54.483 55.300 0.053 0.000 1.071 371 M CB 0.265 32.922 32.600 0.095 0.000 1.763 371 M HN -0.133 nan 8.290 nan 0.000 0.452 372 P HA 0.078 nan 4.420 nan 0.000 0.266 372 P C -0.458 176.741 177.300 -0.169 0.000 1.193 372 P CA -0.041 63.013 63.100 -0.077 0.000 0.770 372 P CB 0.285 31.954 31.700 -0.051 0.000 0.836 373 G N 1.173 109.891 108.800 -0.137 0.000 2.503 373 G HA2 0.419 4.378 3.960 -0.001 0.000 0.257 373 G HA3 0.419 4.378 3.960 -0.001 0.000 0.257 373 G C -0.720 174.087 174.900 -0.155 0.000 1.214 373 G CA -0.394 44.596 45.100 -0.183 0.000 0.839 373 G HN 0.356 nan 8.290 nan 0.000 0.559 374 V N 2.867 122.670 119.914 -0.185 0.000 2.427 374 V HA 0.267 4.387 4.120 -0.001 0.000 0.286 374 V C 0.429 176.463 176.094 -0.100 0.000 1.034 374 V CA -0.748 61.465 62.300 -0.146 0.000 0.893 374 V CB 1.465 33.173 31.823 -0.192 0.000 0.982 374 V HN 0.805 nan 8.190 nan 0.000 0.452 375 M N 9.712 129.259 119.600 -0.088 0.000 2.251 375 M HA 0.291 4.771 4.480 -0.001 0.000 0.346 375 M C -2.306 173.892 176.300 -0.170 0.000 1.499 375 M CA -1.434 53.784 55.300 -0.136 0.000 1.128 375 M CB 0.541 33.008 32.600 -0.222 0.000 1.809 375 M HN 0.351 nan 8.290 nan 0.000 0.464 376 P HA 0.107 nan 4.420 nan 0.000 0.276 376 P C -1.237 175.892 177.300 -0.284 0.000 1.230 376 P CA -0.204 62.832 63.100 -0.106 0.000 0.776 376 P CB 0.617 32.343 31.700 0.043 0.000 0.888 377 V N 3.273 122.998 119.914 -0.314 0.000 2.350 377 V HA 0.471 4.591 4.120 -0.001 0.000 0.285 377 V C 0.515 176.296 176.094 -0.521 0.000 1.014 377 V CA -0.805 61.222 62.300 -0.455 0.000 0.831 377 V CB 1.146 32.681 31.823 -0.480 0.000 1.000 377 V HN 0.671 nan 8.190 nan 0.000 0.433 378 A N 3.969 126.423 122.820 -0.611 0.000 2.269 378 A HA 0.779 5.098 4.320 -0.001 0.000 0.302 378 A C 0.112 177.412 177.584 -0.474 0.000 1.266 378 A CA -0.162 51.528 52.037 -0.578 0.000 0.894 378 A CB 0.797 19.279 19.000 -0.862 0.000 1.147 378 A HN 0.823 nan 8.150 nan 0.000 0.537 379 S N 1.860 117.349 115.700 -0.353 0.000 2.536 379 S HA 0.760 5.229 4.470 -0.001 0.000 0.271 379 S C -0.494 173.983 174.600 -0.204 0.000 1.134 379 S CA 0.373 58.396 58.200 -0.295 0.000 0.897 379 S CB 1.301 64.380 63.200 -0.201 0.000 1.094 379 S HN 2.551 nan 8.310 nan 0.000 0.473 380 G N 1.795 110.455 108.800 -0.233 0.000 3.152 380 G HA2 0.447 4.407 3.960 -0.001 0.000 0.666 380 G HA3 0.447 4.407 3.960 -0.001 0.000 0.666 380 G C 0.798 175.515 174.900 -0.305 0.000 1.205 380 G CA 0.249 45.229 45.100 -0.200 0.000 1.178 380 G HN 2.141 nan 8.290 nan 0.000 0.510 381 G N 0.263 108.898 108.800 -0.274 0.000 2.176 381 G HA2 -0.000 3.960 3.960 -0.001 0.000 0.252 381 G HA3 -0.000 3.960 3.960 -0.001 0.000 0.252 381 G C 0.556 175.341 174.900 -0.191 0.000 1.024 381 G CA 1.001 45.899 45.100 -0.336 0.000 0.755 381 G HN 2.268 nan 8.290 nan 0.000 0.507 382 I N -2.104 118.359 120.570 -0.177 0.000 2.607 382 I HA 0.963 5.133 4.170 -0.001 0.000 0.305 382 I C 0.159 176.449 176.117 0.289 0.000 0.995 382 I CA -1.444 59.819 61.300 -0.061 0.000 1.148 382 I CB 1.764 39.569 38.000 -0.326 0.000 1.323 382 I HN 0.329 nan 8.210 nan 0.000 0.461 383 H N 1.485 120.920 119.070 0.608 0.000 2.942 383 H HA 0.468 5.024 4.556 -0.000 0.000 0.316 383 H C 0.662 176.107 175.328 0.195 0.000 1.323 383 H CA -0.461 55.711 56.048 0.206 0.000 1.144 383 H CB 0.548 30.133 29.762 -0.294 0.000 1.866 383 H HN 0.363 nan 8.280 nan 0.000 0.545 384 V N -2.803 117.225 119.914 0.190 0.000 2.370 384 V HA -0.284 3.835 4.120 -0.001 0.000 0.252 384 V C 1.419 177.506 176.094 -0.011 0.000 1.068 384 V CA 1.991 64.256 62.300 -0.059 0.000 1.061 384 V CB -1.301 30.391 31.823 -0.219 0.000 0.656 384 V HN 0.793 nan 8.190 nan 0.000 0.455 385 W N -0.331 121.100 121.300 0.218 0.000 2.465 385 W HA 0.017 4.676 4.660 -0.001 0.000 0.268 385 W C 2.652 179.138 176.519 -0.055 0.000 1.242 385 W CA 1.107 58.488 57.345 0.060 0.000 1.248 385 W CB -0.444 29.080 29.460 0.107 0.000 1.118 385 W HN 0.353 nan 8.180 nan 0.000 0.587 386 H N -0.710 118.470 119.070 0.183 0.000 2.547 386 H HA -0.048 4.508 4.556 -0.000 0.000 0.272 386 H C 1.905 177.323 175.328 0.149 0.000 0.989 386 H CA 1.152 57.265 56.048 0.108 0.000 1.214 386 H CB -0.403 29.364 29.762 0.007 0.000 1.389 386 H HN 0.189 nan 8.280 nan 0.000 0.577 387 M N 1.439 121.186 119.600 0.245 0.000 2.082 387 M HA -0.079 4.400 4.480 -0.001 0.000 0.258 387 M C -0.940 175.458 176.300 0.163 0.000 1.069 387 M CA 1.609 57.026 55.300 0.195 0.000 1.102 387 M CB -0.924 31.724 32.600 0.080 0.000 1.336 387 M HN 0.049 nan 8.290 nan 0.000 0.404 388 P HA -0.114 nan 4.420 nan 0.000 0.215 388 P C 1.130 178.506 177.300 0.126 0.000 1.157 388 P CA 2.306 65.480 63.100 0.123 0.000 0.874 388 P CB -0.351 31.424 31.700 0.124 0.000 0.790 389 A N -0.925 121.984 122.820 0.148 0.000 1.930 389 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 389 A C 2.224 179.888 177.584 0.133 0.000 1.175 389 A CA 1.364 53.476 52.037 0.125 0.000 0.627 389 A CB -1.623 17.462 19.000 0.141 0.000 0.815 389 A HN 0.101 nan 8.150 nan 0.000 0.443 390 L N -0.625 120.715 121.223 0.196 0.000 2.017 390 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 390 L C 2.538 179.583 176.870 0.292 0.000 1.073 390 L CA 1.167 56.181 54.840 0.289 0.000 0.745 390 L CB -0.611 41.596 42.059 0.247 0.000 0.894 390 L HN 0.237 nan 8.230 nan 0.000 0.432 391 V N -0.350 119.680 119.914 0.193 0.000 2.343 391 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 391 V C 2.594 178.757 176.094 0.115 0.000 1.051 391 V CA 1.838 64.229 62.300 0.152 0.000 1.036 391 V CB -0.547 31.345 31.823 0.114 0.000 0.654 391 V HN 0.493 nan 8.190 nan 0.000 0.451 392 E N 0.251 120.501 120.200 0.084 0.000 2.077 392 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 392 E C 2.162 178.750 176.600 -0.020 0.000 0.989 392 E CA 1.612 58.034 56.400 0.036 0.000 0.800 392 E CB -0.121 29.598 29.700 0.032 0.000 0.746 392 E HN 0.617 nan 8.360 nan 0.000 0.452 393 I N -0.447 120.083 120.570 -0.067 0.000 2.202 393 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 393 I C 1.953 177.844 176.117 -0.376 0.000 1.091 393 I CA 1.071 62.192 61.300 -0.299 0.000 1.368 393 I CB -0.178 37.507 38.000 -0.525 0.000 1.058 393 I HN 0.027 nan 8.210 nan 0.000 0.410 394 F N 0.219 120.163 119.950 -0.010 0.000 2.582 394 F HA 0.333 4.860 4.527 -0.001 0.000 0.290 394 F C 1.628 177.426 175.800 -0.003 0.000 1.115 394 F CA 0.589 58.580 58.000 -0.014 0.000 1.445 394 F CB -0.565 38.421 39.000 -0.022 0.000 1.126 394 F HN 0.138 nan 8.300 nan 0.000 0.574 395 G N 0.756 109.651 108.800 0.159 0.000 2.645 395 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.239 395 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.239 395 G C 0.243 175.211 174.900 0.114 0.000 1.331 395 G CA 0.173 45.338 45.100 0.109 0.000 0.890 395 G HN 0.160 nan 8.290 nan 0.000 0.572 396 D N 0.447 120.897 120.400 0.083 0.000 2.234 396 D HA 0.077 4.717 4.640 -0.001 0.000 0.205 396 D C 0.935 177.267 176.300 0.052 0.000 0.962 396 D CA 1.132 55.172 54.000 0.068 0.000 0.855 396 D CB -0.081 40.759 40.800 0.066 0.000 0.951 396 D HN 0.354 nan 8.370 nan 0.000 0.500 397 D N 0.752 121.186 120.400 0.057 0.000 2.619 397 D HA 0.467 5.107 4.640 -0.001 0.000 0.224 397 D C -0.406 175.897 176.300 0.004 0.000 1.133 397 D CA 0.103 54.120 54.000 0.029 0.000 1.017 397 D CB 0.130 40.952 40.800 0.036 0.000 1.077 397 D HN 0.015 nan 8.370 nan 0.000 0.503 398 A N 0.154 122.949 122.820 -0.042 0.000 2.612 398 A HA 0.526 4.845 4.320 -0.001 0.000 0.293 398 A C -1.140 176.340 177.584 -0.174 0.000 1.075 398 A CA -0.761 51.188 52.037 -0.146 0.000 0.680 398 A CB 1.507 20.389 19.000 -0.196 0.000 1.279 398 A HN 0.369 nan 8.150 nan 0.000 0.411 399 C N 2.051 121.191 119.300 -0.267 0.000 2.303 399 C HA 0.767 5.226 4.460 -0.001 0.000 0.326 399 C C -0.702 174.139 174.990 -0.248 0.000 1.285 399 C CA -0.567 58.338 59.018 -0.188 0.000 1.675 399 C CB -1.180 26.446 27.740 -0.189 0.000 2.289 399 C HN 0.646 nan 8.230 nan 0.000 0.512 400 L N 6.654 127.787 121.223 -0.150 0.000 2.296 400 L HA 0.523 4.863 4.340 -0.001 0.000 0.286 400 L C -0.122 176.610 176.870 -0.229 0.000 1.023 400 L CA -0.140 54.558 54.840 -0.236 0.000 0.812 400 L CB 1.117 43.145 42.059 -0.052 0.000 1.223 400 L HN 0.630 nan 8.230 nan 0.000 0.421 401 Q N 3.539 123.045 119.800 -0.489 0.000 2.333 401 Q HA 0.545 4.884 4.340 -0.001 0.000 0.267 401 Q C -1.509 174.129 176.000 -0.602 0.000 1.012 401 Q CA -0.472 55.124 55.803 -0.344 0.000 0.824 401 Q CB 2.607 31.218 28.738 -0.211 0.000 1.290 401 Q HN 0.430 nan 8.270 nan 0.000 0.449 402 F N 0.854 120.767 119.950 -0.063 0.000 2.532 402 F HA 0.347 4.874 4.527 -0.000 0.000 0.365 402 F C 0.875 176.646 175.800 -0.048 0.000 1.112 402 F CA -0.687 57.274 58.000 -0.065 0.000 1.082 402 F CB 1.278 40.242 39.000 -0.059 0.000 1.319 402 F HN 0.757 nan 8.300 nan 0.000 0.457 403 G N 1.512 110.345 108.800 0.056 0.000 2.658 403 G HA2 0.051 4.011 3.960 -0.001 0.000 0.217 403 G HA3 0.051 4.011 3.960 -0.001 0.000 0.217 403 G C 1.777 176.721 174.900 0.073 0.000 1.319 403 G CA 0.612 45.741 45.100 0.048 0.000 0.885 403 G HN 0.730 nan 8.290 nan 0.000 0.553 404 G N 0.689 109.524 108.800 0.059 0.000 2.475 404 G HA2 0.025 3.984 3.960 -0.001 0.000 0.220 404 G HA3 0.025 3.984 3.960 -0.001 0.000 0.220 404 G C 1.680 176.629 174.900 0.081 0.000 1.125 404 G CA 1.386 46.541 45.100 0.091 0.000 0.755 404 G HN 0.728 nan 8.290 nan 0.000 0.565 405 G N -0.854 107.927 108.800 -0.032 0.000 2.708 405 G HA2 0.134 4.094 3.960 -0.001 0.000 0.210 405 G HA3 0.134 4.094 3.960 -0.001 0.000 0.210 405 G C 1.418 176.383 174.900 0.108 0.000 1.141 405 G CA 1.575 46.557 45.100 -0.197 0.000 0.788 405 G HN 0.425 nan 8.290 nan 0.000 0.531 406 T N 0.077 114.743 114.554 0.187 0.000 3.182 406 T HA 0.097 4.447 4.350 -0.001 0.000 0.244 406 T C 1.958 176.783 174.700 0.209 0.000 0.981 406 T CA -0.138 62.072 62.100 0.182 0.000 1.182 406 T CB -0.042 68.888 68.868 0.103 0.000 1.043 406 T HN 0.053 nan 8.240 nan 0.000 0.424 407 L N 1.587 122.906 121.223 0.161 0.000 2.551 407 L HA 0.252 4.592 4.340 -0.001 0.000 0.228 407 L C 2.173 179.160 176.870 0.196 0.000 1.153 407 L CA 0.828 55.750 54.840 0.138 0.000 0.851 407 L CB -0.219 41.887 42.059 0.078 0.000 0.959 407 L HN 0.364 nan 8.230 nan 0.000 0.451 408 G N -3.069 105.921 108.800 0.316 0.000 3.126 408 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.224 408 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.224 408 G C 0.481 175.579 174.900 0.330 0.000 1.142 408 G CA -0.307 45.025 45.100 0.386 0.000 0.759 408 G HN 0.264 nan 8.290 nan 0.000 0.550 409 H N 2.048 121.255 119.070 0.229 0.000 2.848 409 H HA 0.083 4.639 4.556 -0.001 0.000 0.341 409 H C -1.119 174.156 175.328 -0.090 0.000 1.060 409 H CA -1.046 54.982 56.048 -0.033 0.000 1.444 409 H CB 2.058 31.826 29.762 0.010 0.000 1.446 409 H HN 0.019 nan 8.280 nan 0.000 0.583 410 P HA -0.123 nan 4.420 nan 0.000 0.225 410 P C 0.611 178.117 177.300 0.343 0.000 1.148 410 P CA 1.022 64.085 63.100 -0.063 0.000 0.779 410 P CB 0.111 31.673 31.700 -0.230 0.000 0.780 411 W N 0.290 121.768 121.300 0.296 0.000 3.220 411 W HA 0.506 5.166 4.660 -0.000 0.000 0.328 411 W C 1.080 177.650 176.519 0.084 0.000 1.205 411 W CA 0.380 57.826 57.345 0.169 0.000 1.773 411 W CB -0.585 28.968 29.460 0.156 0.000 1.086 411 W HN 0.046 nan 8.180 nan 0.000 0.622 412 G N 0.998 109.975 108.800 0.295 0.000 2.566 412 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.599 412 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.599 412 G C 0.633 175.568 174.900 0.058 0.000 1.292 412 G CA -0.183 45.002 45.100 0.142 0.000 0.922 412 G HN -0.037 nan 8.290 nan 0.000 0.514 413 N N -0.012 118.698 118.700 0.017 0.000 2.106 413 N HA 0.022 4.762 4.740 -0.001 0.000 0.188 413 N C 2.723 178.184 175.510 -0.081 0.000 1.029 413 N CA 2.573 55.609 53.050 -0.023 0.000 0.848 413 N CB -0.680 37.785 38.487 -0.037 0.000 1.007 413 N HN 1.083 nan 8.380 nan 0.000 0.423 414 A N 1.455 124.215 122.820 -0.101 0.000 1.877 414 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 414 A C -0.180 177.323 177.584 -0.136 0.000 1.186 414 A CA 1.324 53.286 52.037 -0.125 0.000 0.620 414 A CB -1.530 17.393 19.000 -0.128 0.000 0.822 414 A HN 0.219 nan 8.150 nan 0.000 0.443 415 P HA -0.086 nan 4.420 nan 0.000 0.216 415 P C 1.748 178.683 177.300 -0.608 0.000 1.150 415 P CA 1.686 64.612 63.100 -0.290 0.000 0.837 415 P CB -0.353 31.244 31.700 -0.172 0.000 0.786 416 G N 0.237 108.685 108.800 -0.587 0.000 2.446 416 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 416 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 416 G C 1.671 176.482 174.900 -0.149 0.000 1.168 416 G CA 1.084 46.007 45.100 -0.294 0.000 0.771 416 G HN 0.324 nan 8.290 nan 0.000 0.551 417 A N 1.192 123.934 122.820 -0.129 0.000 1.877 417 A HA 0.252 4.572 4.320 -0.001 0.000 0.216 417 A C 2.850 180.362 177.584 -0.120 0.000 1.186 417 A CA 2.374 54.349 52.037 -0.103 0.000 0.620 417 A CB -0.897 18.051 19.000 -0.086 0.000 0.822 417 A HN 0.866 nan 8.150 nan 0.000 0.443 418 A N -0.109 122.634 122.820 -0.128 0.000 1.908 418 A HA 0.105 4.425 4.320 -0.001 0.000 0.218 418 A C 2.512 180.023 177.584 -0.122 0.000 1.181 418 A CA 2.282 54.260 52.037 -0.100 0.000 0.627 418 A CB -1.051 17.903 19.000 -0.076 0.000 0.818 418 A HN 1.089 nan 8.150 nan 0.000 0.445 419 A N 0.292 123.011 122.820 -0.168 0.000 1.877 419 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 419 A C 1.900 179.360 177.584 -0.206 0.000 1.186 419 A CA 1.878 53.811 52.037 -0.172 0.000 0.620 419 A CB -0.903 18.035 19.000 -0.103 0.000 0.822 419 A HN 0.711 nan 8.150 nan 0.000 0.443 420 N N -1.152 117.401 118.700 -0.245 0.000 2.120 420 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 420 N C 1.962 177.329 175.510 -0.238 0.000 1.024 420 N CA 1.407 54.225 53.050 -0.387 0.000 0.852 420 N CB -0.141 38.011 38.487 -0.559 0.000 1.003 420 N HN 0.428 nan 8.380 nan 0.000 0.424 421 R N 1.124 121.539 120.500 -0.143 0.000 2.075 421 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 421 R C 1.745 178.023 176.300 -0.036 0.000 1.126 421 R CA 0.916 56.974 56.100 -0.070 0.000 0.963 421 R CB -0.710 29.561 30.300 -0.047 0.000 0.858 421 R HN 0.013 nan 8.270 nan 0.000 0.435 422 V N 0.903 120.792 119.914 -0.043 0.000 2.255 422 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 422 V C 2.354 178.428 176.094 -0.033 0.000 1.051 422 V CA 2.079 64.382 62.300 0.004 0.000 1.018 422 V CB -1.028 30.750 31.823 -0.075 0.000 0.641 422 V HN 0.549 nan 8.190 nan 0.000 0.445 423 A N -0.254 122.491 122.820 -0.125 0.000 1.908 423 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 423 A C 2.182 179.736 177.584 -0.049 0.000 1.181 423 A CA 2.345 54.305 52.037 -0.129 0.000 0.627 423 A CB -0.660 18.219 19.000 -0.202 0.000 0.818 423 A HN 0.484 nan 8.150 nan 0.000 0.445 424 L N 0.002 121.200 121.223 -0.041 0.000 2.017 424 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 424 L C 2.203 179.094 176.870 0.036 0.000 1.073 424 L CA 2.543 57.390 54.840 0.012 0.000 0.745 424 L CB -0.665 41.406 42.059 0.018 0.000 0.894 424 L HN 0.518 nan 8.230 nan 0.000 0.432 425 E N -0.362 119.863 120.200 0.041 0.000 2.106 425 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 425 E C 2.152 178.802 176.600 0.083 0.000 0.984 425 E CA 0.988 57.426 56.400 0.062 0.000 0.806 425 E CB -0.280 29.462 29.700 0.071 0.000 0.750 425 E HN 0.676 nan 8.360 nan 0.000 0.458 426 A N 1.044 123.927 122.820 0.105 0.000 1.877 426 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 426 A C 2.482 180.115 177.584 0.081 0.000 1.186 426 A CA 1.323 53.435 52.037 0.124 0.000 0.620 426 A CB -0.945 18.133 19.000 0.130 0.000 0.822 426 A HN 0.351 nan 8.150 nan 0.000 0.443 427 C N -1.049 118.286 119.300 0.059 0.000 2.429 427 C HA -0.086 4.374 4.460 -0.001 0.000 0.277 427 C C 3.067 178.093 174.990 0.061 0.000 1.262 427 C CA 1.569 60.623 59.018 0.059 0.000 1.733 427 C CB -1.548 26.228 27.740 0.060 0.000 2.010 427 C HN 0.661 nan 8.230 nan 0.000 0.483 428 T N 0.150 114.740 114.554 0.060 0.000 2.708 428 T HA -0.266 4.083 4.350 -0.001 0.000 0.266 428 T C 1.849 176.580 174.700 0.051 0.000 1.037 428 T CA 1.815 63.948 62.100 0.056 0.000 1.146 428 T CB -0.418 68.482 68.868 0.054 0.000 0.865 428 T HN 0.687 nan 8.240 nan 0.000 0.435 429 Q N 0.748 120.580 119.800 0.053 0.000 2.061 429 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 429 Q C 2.532 178.559 176.000 0.045 0.000 0.984 429 Q CA 1.635 57.465 55.803 0.046 0.000 0.846 429 Q CB -0.353 28.414 28.738 0.048 0.000 0.902 429 Q HN 0.525 nan 8.270 nan 0.000 0.421 430 A N 1.534 124.387 122.820 0.054 0.000 1.883 430 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 430 A C 2.186 179.796 177.584 0.045 0.000 1.186 430 A CA 1.688 53.755 52.037 0.051 0.000 0.624 430 A CB -0.844 18.191 19.000 0.059 0.000 0.822 430 A HN 0.463 nan 8.150 nan 0.000 0.444 431 R N 0.066 120.594 120.500 0.046 0.000 2.083 431 R HA -0.182 4.158 4.340 -0.001 0.000 0.237 431 R C 1.937 178.258 176.300 0.036 0.000 1.137 431 R CA 2.011 58.136 56.100 0.042 0.000 0.951 431 R CB -0.631 29.697 30.300 0.046 0.000 0.851 431 R HN 0.750 nan 8.270 nan 0.000 0.434 432 N N 0.091 118.812 118.700 0.036 0.000 2.205 432 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 432 N C 1.144 176.669 175.510 0.026 0.000 1.015 432 N CA 1.194 54.262 53.050 0.030 0.000 0.862 432 N CB -0.043 38.462 38.487 0.030 0.000 0.986 432 N HN 0.433 nan 8.380 nan 0.000 0.429 433 E N -0.475 119.742 120.200 0.027 0.000 2.502 433 E HA 0.028 4.378 4.350 -0.001 0.000 0.194 433 E C 0.992 177.606 176.600 0.023 0.000 1.062 433 E CA 0.161 56.575 56.400 0.024 0.000 0.867 433 E CB 0.282 29.997 29.700 0.026 0.000 0.888 433 E HN 0.475 nan 8.360 nan 0.000 0.510 434 G N 1.507 110.322 108.800 0.025 0.000 2.179 434 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 434 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 434 G C 0.216 175.131 174.900 0.026 0.000 0.990 434 G CA -0.438 44.676 45.100 0.023 0.000 0.646 434 G HN 0.062 nan 8.290 nan 0.000 0.517 435 R N 0.747 121.266 120.500 0.031 0.000 2.643 435 R HA 0.293 4.632 4.340 -0.001 0.000 0.270 435 R C -0.697 175.624 176.300 0.034 0.000 1.061 435 R CA -0.280 55.840 56.100 0.034 0.000 1.107 435 R CB 0.570 30.894 30.300 0.040 0.000 0.999 435 R HN 0.217 nan 8.270 nan 0.000 0.460 436 D N 3.204 123.625 120.400 0.033 0.000 2.380 436 D HA 0.063 4.702 4.640 -0.001 0.000 0.230 436 D C 1.135 177.459 176.300 0.040 0.000 1.154 436 D CA -0.155 53.864 54.000 0.033 0.000 0.859 436 D CB 0.773 41.590 40.800 0.027 0.000 1.045 436 D HN 0.406 nan 8.370 nan 0.000 0.495 437 L N 3.136 124.386 121.223 0.044 0.000 2.131 437 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 437 L C 2.421 179.325 176.870 0.058 0.000 1.092 437 L CA 1.119 55.993 54.840 0.056 0.000 0.759 437 L CB -0.252 41.843 42.059 0.060 0.000 0.903 437 L HN 0.442 nan 8.230 nan 0.000 0.435 438 A N 0.056 122.904 122.820 0.045 0.000 1.972 438 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 438 A C 2.304 179.914 177.584 0.043 0.000 1.169 438 A CA 1.752 53.815 52.037 0.042 0.000 0.635 438 A CB -0.277 18.739 19.000 0.027 0.000 0.810 438 A HN 0.295 nan 8.150 nan 0.000 0.446 439 R N -0.871 119.653 120.500 0.040 0.000 2.167 439 R HA 0.181 4.521 4.340 -0.001 0.000 0.201 439 R C 1.434 177.762 176.300 0.046 0.000 1.024 439 R CA 1.181 57.303 56.100 0.037 0.000 1.053 439 R CB -0.031 30.287 30.300 0.029 0.000 0.987 439 R HN 0.609 nan 8.270 nan 0.000 0.493 440 E N -0.428 119.803 120.200 0.052 0.000 2.481 440 E HA 0.149 4.499 4.350 -0.001 0.000 0.198 440 E C 1.437 178.083 176.600 0.077 0.000 1.027 440 E CA 0.287 56.723 56.400 0.059 0.000 0.900 440 E CB 0.672 30.402 29.700 0.051 0.000 0.993 440 E HN 0.390 nan 8.360 nan 0.000 0.482 441 G N 1.540 110.392 108.800 0.087 0.000 2.446 441 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 441 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 441 G C 1.530 176.519 174.900 0.148 0.000 1.168 441 G CA 0.875 46.040 45.100 0.108 0.000 0.771 441 G HN 0.389 nan 8.290 nan 0.000 0.551 442 G N 0.730 109.638 108.800 0.180 0.000 2.440 442 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 442 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 442 G C 1.491 176.523 174.900 0.221 0.000 1.154 442 G CA 1.398 46.663 45.100 0.275 0.000 0.767 442 G HN 0.351 nan 8.290 nan 0.000 0.552 443 D N 0.071 120.550 120.400 0.132 0.000 2.144 443 D HA -0.065 4.575 4.640 -0.001 0.000 0.200 443 D C 2.801 179.148 176.300 0.079 0.000 0.978 443 D CA 0.618 54.677 54.000 0.098 0.000 0.833 443 D CB -0.411 40.434 40.800 0.074 0.000 0.961 443 D HN 0.210 nan 8.370 nan 0.000 0.470 444 V N 1.557 121.516 119.914 0.075 0.000 2.287 444 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 444 V C 2.458 178.559 176.094 0.012 0.000 1.053 444 V CA 1.027 63.361 62.300 0.057 0.000 1.027 444 V CB -0.254 31.605 31.823 0.060 0.000 0.646 444 V HN 0.180 nan 8.190 nan 0.000 0.447 445 I N -0.075 120.485 120.570 -0.016 0.000 2.179 445 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 445 I C 2.661 178.665 176.117 -0.189 0.000 1.088 445 I CA 1.650 62.847 61.300 -0.171 0.000 1.357 445 I CB -1.228 36.583 38.000 -0.316 0.000 1.051 445 I HN 0.305 nan 8.210 nan 0.000 0.409 446 R N 0.266 120.742 120.500 -0.041 0.000 2.105 446 R HA -0.124 4.216 4.340 -0.001 0.000 0.239 446 R C 2.514 178.788 176.300 -0.043 0.000 1.135 446 R CA 1.642 57.738 56.100 -0.005 0.000 0.967 446 R CB -0.249 30.115 30.300 0.106 0.000 0.861 446 R HN 0.285 nan 8.270 nan 0.000 0.442 447 S N 0.587 116.283 115.700 -0.006 0.000 2.356 447 S HA -0.160 4.310 4.470 -0.001 0.000 0.223 447 S C 2.047 176.621 174.600 -0.044 0.000 1.032 447 S CA 1.333 59.551 58.200 0.031 0.000 1.005 447 S CB -0.177 63.082 63.200 0.099 0.000 0.867 447 S HN 0.497 nan 8.310 nan 0.000 0.449 448 A N 0.282 123.009 122.820 -0.155 0.000 1.972 448 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 448 A C 2.325 179.332 177.584 -0.962 0.000 1.169 448 A CA 1.313 53.008 52.037 -0.570 0.000 0.635 448 A CB -1.209 17.564 19.000 -0.378 0.000 0.810 448 A HN 0.613 nan 8.150 nan 0.000 0.446 449 C N -0.450 118.537 119.300 -0.521 0.000 2.410 449 C HA -0.099 4.361 4.460 -0.001 0.000 0.281 449 C C 2.633 177.423 174.990 -0.334 0.000 1.318 449 C CA 1.328 60.097 59.018 -0.414 0.000 1.776 449 C CB -1.117 26.470 27.740 -0.255 0.000 1.942 449 C HN 0.612 nan 8.230 nan 0.000 0.508 450 K N 0.212 120.450 120.400 -0.270 0.000 2.097 450 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 450 K C 1.787 178.385 176.600 -0.005 0.000 1.050 450 K CA 1.565 57.805 56.287 -0.078 0.000 0.938 450 K CB -0.149 32.380 32.500 0.048 0.000 0.718 450 K HN 0.832 nan 8.250 nan 0.000 0.442 451 W N -0.858 120.443 121.300 0.000 0.000 3.127 451 W HA 0.343 5.003 4.660 -0.001 0.000 0.344 451 W C 0.027 176.550 176.519 0.007 0.000 1.151 451 W CA -0.410 56.938 57.345 0.005 0.000 1.765 451 W CB 0.014 29.475 29.460 0.002 0.000 1.085 451 W HN -0.192 nan 8.180 nan 0.000 0.596 452 S N 2.745 118.167 115.700 -0.463 0.000 2.577 452 S HA 0.387 4.857 4.470 -0.001 0.000 0.294 452 S C -1.642 172.838 174.600 -0.200 0.000 1.161 452 S CA -1.291 56.706 58.200 -0.338 0.000 1.143 452 S CB 1.306 64.094 63.200 -0.687 0.000 0.991 452 S HN -0.297 nan 8.310 nan 0.000 0.475 453 P HA -0.033 nan 4.420 nan 0.000 0.218 453 P C 0.896 178.155 177.300 -0.069 0.000 1.149 453 P CA 0.879 64.024 63.100 0.075 0.000 0.817 453 P CB 0.252 32.132 31.700 0.299 0.000 0.785 454 E N -0.523 119.650 120.200 -0.045 0.000 2.051 454 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 454 E C 1.835 178.303 176.600 -0.220 0.000 0.991 454 E CA 0.827 57.111 56.400 -0.195 0.000 0.799 454 E CB -1.294 28.348 29.700 -0.098 0.000 0.748 454 E HN 0.114 nan 8.360 nan 0.000 0.449 455 L N 0.471 121.546 121.223 -0.247 0.000 2.056 455 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 455 L C 2.037 178.711 176.870 -0.326 0.000 1.078 455 L CA 2.012 56.675 54.840 -0.295 0.000 0.749 455 L CB -0.933 40.895 42.059 -0.385 0.000 0.901 455 L HN 0.113 nan 8.230 nan 0.000 0.433 456 A N -0.351 122.285 122.820 -0.307 0.000 1.908 456 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 456 A C 2.462 179.866 177.584 -0.301 0.000 1.181 456 A CA 2.057 53.939 52.037 -0.258 0.000 0.627 456 A CB -1.224 17.673 19.000 -0.172 0.000 0.818 456 A HN 0.584 nan 8.150 nan 0.000 0.445 457 A N -0.293 122.254 122.820 -0.454 0.000 1.902 457 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 457 A C 2.515 179.670 177.584 -0.714 0.000 1.181 457 A CA 2.092 53.731 52.037 -0.665 0.000 0.623 457 A CB -1.015 17.207 19.000 -1.297 0.000 0.818 457 A HN 1.067 nan 8.150 nan 0.000 0.443 458 A N -0.891 121.565 122.820 -0.606 0.000 1.877 458 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 458 A C 2.313 179.740 177.584 -0.261 0.000 1.186 458 A CA 1.688 53.451 52.037 -0.456 0.000 0.620 458 A CB -1.356 17.633 19.000 -0.018 0.000 0.822 458 A HN 0.596 nan 8.150 nan 0.000 0.443 459 C N -0.752 118.397 119.300 -0.251 0.000 2.413 459 C HA -0.089 4.371 4.460 -0.001 0.000 0.276 459 C C 2.736 177.839 174.990 0.188 0.000 1.248 459 C CA 1.219 60.173 59.018 -0.108 0.000 1.742 459 C CB -1.080 26.474 27.740 -0.309 0.000 2.017 459 C HN 0.585 nan 8.230 nan 0.000 0.481 460 E N 0.423 120.584 120.200 -0.064 0.000 2.077 460 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 460 E C 2.303 178.797 176.600 -0.177 0.000 0.989 460 E CA 1.026 57.375 56.400 -0.086 0.000 0.800 460 E CB -0.409 29.200 29.700 -0.153 0.000 0.746 460 E HN 0.481 nan 8.360 nan 0.000 0.452 461 V N -0.323 119.350 119.914 -0.402 0.000 2.427 461 V HA -0.171 3.949 4.120 -0.001 0.000 0.248 461 V C 1.448 177.246 176.094 -0.494 0.000 1.051 461 V CA 1.153 63.086 62.300 -0.612 0.000 1.048 461 V CB -0.254 30.889 31.823 -1.134 0.000 0.666 461 V HN 0.345 nan 8.190 nan 0.000 0.456 462 W N -0.391 120.827 121.300 -0.136 0.000 2.991 462 W HA 0.327 4.987 4.660 -0.000 0.000 0.391 462 W C 1.853 178.254 176.519 -0.198 0.000 1.054 462 W CA -0.872 56.307 57.345 -0.277 0.000 1.856 462 W CB -0.273 28.804 29.460 -0.637 0.000 1.132 462 W HN 0.260 nan 8.180 nan 0.000 0.601 463 K N 1.296 121.754 120.400 0.098 0.000 2.059 463 K HA -0.219 4.101 4.320 -0.001 0.000 0.212 463 K C 1.317 177.758 176.600 -0.264 0.000 1.050 463 K CA 1.829 58.025 56.287 -0.152 0.000 0.927 463 K CB 0.245 32.685 32.500 -0.100 0.000 0.714 463 K HN -0.095 nan 8.250 nan 0.000 0.447 464 E N 0.328 120.446 120.200 -0.138 0.000 2.489 464 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 464 E C 0.136 176.680 176.600 -0.094 0.000 1.057 464 E CA 0.179 56.500 56.400 -0.131 0.000 0.866 464 E CB 0.272 29.911 29.700 -0.101 0.000 0.916 464 E HN 0.261 nan 8.360 nan 0.000 0.500 465 I N 2.137 122.687 120.570 -0.033 0.000 2.337 465 I HA 0.169 4.338 4.170 -0.001 0.000 0.291 465 I C 0.392 176.534 176.117 0.042 0.000 1.046 465 I CA -0.014 61.283 61.300 -0.005 0.000 1.324 465 I CB 0.069 38.129 38.000 0.100 0.000 1.409 465 I HN -0.263 nan 8.210 nan 0.000 0.494 466 K N 5.563 125.852 120.400 -0.185 0.000 2.443 466 K HA 0.626 4.946 4.320 -0.001 0.000 0.251 466 K C -1.426 174.932 176.600 -0.403 0.000 0.972 466 K CA -0.581 55.639 56.287 -0.112 0.000 0.833 466 K CB 2.528 34.991 32.500 -0.061 0.000 1.317 466 K HN 0.169 nan 8.250 nan 0.000 0.441 467 F N 1.567 121.615 119.950 0.164 0.000 2.532 467 F HA 0.302 4.829 4.527 -0.001 0.000 0.365 467 F C -0.491 175.381 175.800 0.120 0.000 1.112 467 F CA -0.549 57.564 58.000 0.187 0.000 1.082 467 F CB 1.488 40.629 39.000 0.235 0.000 1.319 467 F HN 0.277 nan 8.300 nan 0.000 0.457 468 E N 3.755 123.950 120.200 -0.009 0.000 2.255 468 E HA 0.544 4.894 4.350 -0.001 0.000 0.256 468 E C -1.327 175.072 176.600 -0.335 0.000 0.887 468 E CA -0.490 55.870 56.400 -0.068 0.000 0.782 468 E CB 1.908 31.553 29.700 -0.091 0.000 1.214 468 E HN 0.317 nan 8.360 nan 0.000 0.417 469 F N 0.413 120.410 119.950 0.077 0.000 2.613 469 F HA 0.197 4.724 4.527 -0.001 0.000 0.314 469 F C 0.100 175.930 175.800 0.049 0.000 1.075 469 F CA -1.175 56.862 58.000 0.062 0.000 0.945 469 F CB 1.485 40.529 39.000 0.072 0.000 1.310 469 F HN 0.258 nan 8.300 nan 0.000 0.467 470 D N 1.004 121.550 120.400 0.243 0.000 2.487 470 D HA 0.098 4.738 4.640 -0.001 0.000 0.243 470 D C -0.413 175.972 176.300 0.141 0.000 1.154 470 D CA 0.555 54.645 54.000 0.150 0.000 0.876 470 D CB 0.728 41.598 40.800 0.116 0.000 1.161 470 D HN 0.404 nan 8.370 nan 0.000 0.478 471 T N 5.832 120.451 114.554 0.109 0.000 2.814 471 T HA 0.103 4.453 4.350 -0.001 0.000 0.297 471 T C 1.442 176.189 174.700 0.078 0.000 0.956 471 T CA -0.738 61.418 62.100 0.094 0.000 1.123 471 T CB 0.746 69.666 68.868 0.088 0.000 0.902 471 T HN 0.294 nan 8.240 nan 0.000 0.528 472 I N 1.773 122.384 120.570 0.068 0.000 2.296 472 I HA 0.019 4.189 4.170 -0.001 0.000 0.242 472 I C 1.437 177.601 176.117 0.078 0.000 1.087 472 I CA 0.875 62.211 61.300 0.061 0.000 1.393 472 I CB -0.727 37.297 38.000 0.039 0.000 1.093 472 I HN 0.569 nan 8.210 nan 0.000 0.421 473 D N 2.974 123.428 120.400 0.091 0.000 2.600 473 D HA 0.059 4.699 4.640 -0.001 0.000 0.226 473 D C 0.039 176.432 176.300 0.156 0.000 1.119 473 D CA 0.194 54.274 54.000 0.134 0.000 1.051 473 D CB -0.233 40.650 40.800 0.138 0.000 1.106 473 D HN 0.093 nan 8.370 nan 0.000 0.491 474 K N 1.768 122.243 120.400 0.125 0.000 2.098 474 K HA 0.347 4.666 4.320 -0.001 0.000 0.261 474 K C 0.609 177.277 176.600 0.112 0.000 0.987 474 K CA -0.905 55.446 56.287 0.106 0.000 0.916 474 K CB 1.646 34.191 32.500 0.076 0.000 1.039 474 K HN 0.259 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.276 121.223 0.088 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 475 L CA 0.000 54.882 54.840 0.070 0.000 0.813 475 L CB 0.000 42.075 42.059 0.028 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502