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 2vdi_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 ESLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VAEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLL 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 0.057 0.000 1.274 11 A CA 0.000 52.057 52.037 0.033 0.000 0.836 11 A CB 0.000 19.017 19.000 0.028 0.000 0.831 12 G N 0.329 109.161 108.800 0.053 0.000 2.569 12 G HA2 0.510 4.470 3.960 -0.000 0.000 0.249 12 G HA3 0.510 4.470 3.960 -0.000 0.000 0.249 12 G C -0.110 174.870 174.900 0.135 0.000 1.216 12 G CA -0.311 44.838 45.100 0.082 0.000 0.845 12 G HN 1.447 nan 8.290 nan 0.000 0.568 13 F N 1.190 121.160 119.950 0.034 0.000 2.504 13 F HA 0.399 4.926 4.527 -0.000 0.000 0.369 13 F C 0.468 176.284 175.800 0.026 0.000 1.082 13 F CA -0.653 57.378 58.000 0.051 0.000 1.216 13 F CB 0.814 39.873 39.000 0.098 0.000 1.108 13 F HN 0.239 nan 8.300 nan 0.000 0.554 14 K N 6.468 126.570 120.400 -0.496 0.000 2.507 14 K HA 0.623 4.943 4.320 -0.000 0.000 0.253 14 K C -0.876 175.298 176.600 -0.710 0.000 0.969 14 K CA -0.686 55.252 56.287 -0.582 0.000 0.908 14 K CB 1.103 33.462 32.500 -0.235 0.000 1.127 14 K HN 0.831 nan 8.250 nan 0.000 0.437 15 A N 2.536 124.804 122.820 -0.920 0.000 2.445 15 A HA 0.617 4.937 4.320 -0.000 0.000 0.242 15 A C 0.450 177.906 177.584 -0.214 0.000 1.075 15 A CA 0.867 52.626 52.037 -0.463 0.000 0.777 15 A CB 0.105 18.935 19.000 -0.283 0.000 1.013 15 A HN 1.007 nan 8.150 nan 0.000 0.493 16 G N -0.834 107.889 108.800 -0.128 0.000 2.392 16 G HA2 0.322 4.282 3.960 -0.000 0.000 0.677 16 G HA3 0.322 4.282 3.960 -0.000 0.000 0.677 16 G C -0.878 173.952 174.900 -0.116 0.000 1.334 16 G CA -0.468 44.570 45.100 -0.103 0.000 0.961 16 G HN 1.425 nan 8.290 nan 0.000 0.616 17 V N 1.369 121.239 119.914 -0.074 0.000 2.583 17 V HA 0.663 4.783 4.120 -0.000 0.000 0.287 17 V C 0.689 176.746 176.094 -0.061 0.000 1.051 17 V CA 0.768 63.028 62.300 -0.066 0.000 1.010 17 V CB 1.145 32.996 31.823 0.048 0.000 0.988 17 V HN 1.106 nan 8.190 nan 0.000 0.478 18 K N 1.668 122.012 120.400 -0.093 0.000 2.509 18 K HA 0.581 4.901 4.320 -0.000 0.000 0.266 18 K C -1.477 175.058 176.600 -0.109 0.000 0.987 18 K CA -1.090 55.154 56.287 -0.072 0.000 0.868 18 K CB 1.619 34.088 32.500 -0.052 0.000 1.421 18 K HN 0.323 nan 8.250 nan 0.000 0.444 19 D N 1.075 121.445 120.400 -0.051 0.000 2.455 19 D HA 0.012 4.652 4.640 -0.000 0.000 0.241 19 D C 0.542 176.852 176.300 0.017 0.000 1.138 19 D CA 0.264 54.251 54.000 -0.021 0.000 0.877 19 D CB 0.218 41.037 40.800 0.031 0.000 1.187 19 D HN 0.452 nan 8.370 nan 0.000 0.451 20 Y N 1.530 121.888 120.300 0.096 0.000 2.207 20 Y HA -0.223 4.326 4.550 -0.000 0.000 0.287 20 Y C 2.408 178.430 175.900 0.204 0.000 1.156 20 Y CA 1.322 59.517 58.100 0.159 0.000 1.182 20 Y CB -0.271 38.218 38.460 0.049 0.000 0.979 20 Y HN 0.474 nan 8.280 nan 0.000 0.521 21 R N 0.456 121.118 120.500 0.271 0.000 2.200 21 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 21 R C 1.667 178.082 176.300 0.191 0.000 1.127 21 R CA 1.694 57.928 56.100 0.223 0.000 0.989 21 R CB -1.088 29.280 30.300 0.114 0.000 0.869 21 R HN 0.364 nan 8.270 nan 0.000 0.459 22 L N 0.701 122.002 121.223 0.131 0.000 2.201 22 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 22 L C 1.508 178.386 176.870 0.014 0.000 1.105 22 L CA 1.471 56.350 54.840 0.066 0.000 0.775 22 L CB -0.125 41.956 42.059 0.036 0.000 0.913 22 L HN 0.320 nan 8.230 nan 0.000 0.440 23 T N -3.258 111.294 114.554 -0.003 0.000 2.987 23 T HA 0.058 4.408 4.350 -0.000 0.000 0.248 23 T C 0.973 175.448 174.700 -0.374 0.000 0.997 23 T CA 0.230 62.181 62.100 -0.248 0.000 1.013 23 T CB 0.167 68.779 68.868 -0.426 0.000 1.077 23 T HN 0.118 nan 8.240 nan 0.000 0.483 24 Y N -0.368 119.976 120.300 0.072 0.000 2.445 24 Y HA 0.420 4.970 4.550 -0.000 0.000 0.247 24 Y C 0.038 175.989 175.900 0.084 0.000 1.129 24 Y CA -1.214 56.913 58.100 0.045 0.000 1.251 24 Y CB 0.480 38.966 38.460 0.043 0.000 1.176 24 Y HN 0.170 nan 8.280 nan 0.000 0.522 25 Y N 2.243 122.595 120.300 0.087 0.000 2.385 25 Y HA 0.424 4.974 4.550 -0.000 0.000 0.341 25 Y C -0.041 175.879 175.900 0.033 0.000 0.965 25 Y CA -1.396 56.734 58.100 0.049 0.000 1.180 25 Y CB 0.704 39.186 38.460 0.037 0.000 1.139 25 Y HN 0.031 nan 8.280 nan 0.000 0.502 26 T N 5.556 119.912 114.554 -0.329 0.000 3.317 26 T HA 0.276 4.626 4.350 -0.000 0.000 0.361 26 T C -2.406 172.138 174.700 -0.260 0.000 1.499 26 T CA -1.767 60.175 62.100 -0.263 0.000 1.529 26 T CB 1.057 69.851 68.868 -0.123 0.000 0.997 26 T HN 0.465 nan 8.240 nan 0.000 0.624 27 P HA 0.087 nan 4.420 nan 0.000 0.234 27 P C 0.189 177.453 177.300 -0.061 0.000 1.167 27 P CA 0.618 63.540 63.100 -0.296 0.000 0.763 27 P CB 0.259 31.729 31.700 -0.383 0.000 0.835 28 D N -1.937 118.438 120.400 -0.042 0.000 2.369 28 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 28 D C 0.342 176.663 176.300 0.035 0.000 1.077 28 D CA -0.319 53.680 54.000 -0.002 0.000 0.842 28 D CB -0.355 40.435 40.800 -0.017 0.000 0.947 28 D HN 0.176 nan 8.370 nan 0.000 0.509 29 Y N 1.858 122.123 120.300 -0.059 0.000 2.526 29 Y HA 0.138 4.688 4.550 -0.000 0.000 0.330 29 Y C -0.201 175.632 175.900 -0.112 0.000 1.156 29 Y CA -0.205 57.848 58.100 -0.077 0.000 1.419 29 Y CB 0.631 39.051 38.460 -0.067 0.000 1.250 29 Y HN -0.341 nan 8.280 nan 0.000 0.540 30 V N 8.584 128.042 119.914 -0.759 0.000 2.333 30 V HA 0.210 4.330 4.120 -0.000 0.000 0.274 30 V C -0.303 175.151 176.094 -1.067 0.000 1.028 30 V CA -0.832 61.066 62.300 -0.670 0.000 0.851 30 V CB 0.708 32.308 31.823 -0.371 0.000 1.000 30 V HN 0.752 nan 8.190 nan 0.000 0.456 31 V N 4.154 123.559 119.914 -0.848 0.000 2.872 31 V HA 0.357 4.477 4.120 -0.000 0.000 0.307 31 V C 0.438 176.295 176.094 -0.395 0.000 1.072 31 V CA -0.415 61.485 62.300 -0.667 0.000 1.148 31 V CB 0.052 31.563 31.823 -0.519 0.000 0.954 31 V HN 0.832 nan 8.190 nan 0.000 0.490 32 R N 2.452 122.813 120.500 -0.231 0.000 2.500 32 R HA 0.348 4.688 4.340 -0.000 0.000 0.277 32 R C 0.267 176.514 176.300 -0.088 0.000 1.026 32 R CA -0.623 55.401 56.100 -0.126 0.000 1.058 32 R CB 0.792 31.064 30.300 -0.046 0.000 1.078 32 R HN 0.766 nan 8.270 nan 0.000 0.509 33 D N 0.352 120.713 120.400 -0.065 0.000 2.348 33 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 33 D C 1.377 177.660 176.300 -0.029 0.000 0.970 33 D CA 1.325 55.297 54.000 -0.047 0.000 0.889 33 D CB 0.170 40.952 40.800 -0.031 0.000 0.912 33 D HN 0.632 nan 8.370 nan 0.000 0.524 34 T N -2.957 111.588 114.554 -0.015 0.000 3.040 34 T HA 0.051 4.401 4.350 -0.000 0.000 0.250 34 T C 0.500 175.206 174.700 0.011 0.000 1.058 34 T CA -0.527 61.578 62.100 0.009 0.000 0.988 34 T CB 0.407 69.293 68.868 0.029 0.000 0.993 34 T HN -0.246 nan 8.240 nan 0.000 0.519 35 D N 1.696 122.098 120.400 0.003 0.000 2.414 35 D HA 0.333 4.973 4.640 -0.000 0.000 0.242 35 D C -0.198 176.092 176.300 -0.018 0.000 1.129 35 D CA -0.361 53.659 54.000 0.035 0.000 0.885 35 D CB 0.726 41.554 40.800 0.045 0.000 1.198 35 D HN 0.211 nan 8.370 nan 0.000 0.437 36 I N 2.069 122.654 120.570 0.025 0.000 2.371 36 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 36 I C 0.026 176.178 176.117 0.058 0.000 1.028 36 I CA -0.121 61.135 61.300 -0.073 0.000 1.345 36 I CB 0.557 38.391 38.000 -0.277 0.000 1.407 36 I HN 0.048 nan 8.210 nan 0.000 0.501 37 L N 6.247 127.370 121.223 -0.166 0.000 2.334 37 L HA 0.871 5.211 4.340 -0.000 0.000 0.276 37 L C -0.098 176.650 176.870 -0.204 0.000 1.014 37 L CA -0.771 53.958 54.840 -0.185 0.000 0.815 37 L CB 1.557 43.267 42.059 -0.582 0.000 1.268 37 L HN 0.648 nan 8.230 nan 0.000 0.428 38 A N 2.080 124.981 122.820 0.136 0.000 2.386 38 A HA 0.880 5.200 4.320 -0.000 0.000 0.311 38 A C -0.700 176.932 177.584 0.079 0.000 1.068 38 A CA -0.547 51.519 52.037 0.049 0.000 0.743 38 A CB 1.753 20.752 19.000 -0.002 0.000 1.258 38 A HN 0.756 nan 8.150 nan 0.000 0.429 39 A N 1.802 124.528 122.820 -0.158 0.000 2.293 39 A HA 0.709 5.029 4.320 -0.000 0.000 0.312 39 A C -1.177 176.028 177.584 -0.631 0.000 1.309 39 A CA -0.287 51.440 52.037 -0.518 0.000 0.839 39 A CB -0.168 18.336 19.000 -0.827 0.000 1.155 39 A HN 0.610 nan 8.150 nan 0.000 0.501 40 F N 1.442 121.184 119.950 -0.347 0.000 2.415 40 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 40 F C 0.987 176.630 175.800 -0.261 0.000 1.119 40 F CA -0.279 57.560 58.000 -0.269 0.000 1.069 40 F CB 1.533 40.391 39.000 -0.238 0.000 1.124 40 F HN 0.596 nan 8.300 nan 0.000 0.472 41 R N 4.977 125.458 120.500 -0.032 0.000 2.210 41 R HA 0.410 4.750 4.340 -0.000 0.000 0.338 41 R C -0.876 175.431 176.300 0.012 0.000 1.062 41 R CA -0.218 55.872 56.100 -0.016 0.000 0.902 41 R CB 0.462 30.756 30.300 -0.009 0.000 1.050 41 R HN 0.813 nan 8.270 nan 0.000 0.461 42 M N 3.818 123.436 119.600 0.030 0.000 2.243 42 M HA 0.282 4.762 4.480 -0.000 0.000 0.324 42 M C -1.208 175.137 176.300 0.076 0.000 1.031 42 M CA -0.301 55.010 55.300 0.017 0.000 0.949 42 M CB 2.114 34.717 32.600 0.004 0.000 1.615 42 M HN 0.458 nan 8.290 nan 0.000 0.430 43 T N 6.372 120.955 114.554 0.048 0.000 2.963 43 T HA 0.471 4.821 4.350 -0.000 0.000 0.343 43 T C -2.652 172.084 174.700 0.060 0.000 1.146 43 T CA -1.193 60.947 62.100 0.067 0.000 1.016 43 T CB 0.621 69.519 68.868 0.051 0.000 1.046 43 T HN 0.408 nan 8.240 nan 0.000 0.496 44 P HA 0.206 nan 4.420 nan 0.000 0.276 44 P C 0.030 177.360 177.300 0.050 0.000 1.244 44 P CA -0.726 62.404 63.100 0.049 0.000 0.801 44 P CB 0.614 32.340 31.700 0.043 0.000 1.006 45 Q N 1.374 121.196 119.800 0.037 0.000 2.454 45 Q HA 0.155 4.495 4.340 -0.000 0.000 0.247 45 Q C -1.990 174.030 176.000 0.034 0.000 1.028 45 Q CA -1.286 54.537 55.803 0.034 0.000 0.910 45 Q CB -0.904 27.853 28.738 0.032 0.000 1.276 45 Q HN 0.333 nan 8.270 nan 0.000 0.489 46 P HA -0.015 nan 4.420 nan 0.000 0.264 46 P C 0.425 177.739 177.300 0.023 0.000 1.193 46 P CA 0.968 64.085 63.100 0.028 0.000 0.763 46 P CB 0.205 31.918 31.700 0.022 0.000 0.810 47 G N 1.422 110.235 108.800 0.022 0.000 2.143 47 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.249 47 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.249 47 G C -0.109 174.797 174.900 0.010 0.000 0.981 47 G CA -0.208 44.901 45.100 0.015 0.000 0.665 47 G HN 0.526 nan 8.290 nan 0.000 0.528 48 V N 1.804 121.723 119.914 0.009 0.000 2.334 48 V HA 0.451 4.571 4.120 -0.000 0.000 0.281 48 V C -1.635 174.435 176.094 -0.039 0.000 1.016 48 V CA -1.678 60.619 62.300 -0.004 0.000 0.832 48 V CB 1.676 33.503 31.823 0.007 0.000 0.999 48 V HN 0.128 nan 8.190 nan 0.000 0.439 49 P HA 0.180 nan 4.420 nan 0.000 0.269 49 P C -2.068 175.101 177.300 -0.218 0.000 1.209 49 P CA -1.171 61.853 63.100 -0.128 0.000 0.776 49 P CB 0.251 31.878 31.700 -0.122 0.000 0.876 50 P HA -0.198 nan 4.420 nan 0.000 0.216 50 P C 1.122 178.160 177.300 -0.437 0.000 1.153 50 P CA 1.532 64.304 63.100 -0.547 0.000 0.858 50 P CB 0.051 31.139 31.700 -1.021 0.000 0.789 51 E N -0.446 119.467 120.200 -0.478 0.000 2.058 51 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 51 E C 2.055 178.417 176.600 -0.396 0.000 0.997 51 E CA 1.322 57.321 56.400 -0.669 0.000 0.801 51 E CB -0.675 28.503 29.700 -0.870 0.000 0.746 51 E HN 0.263 nan 8.360 nan 0.000 0.450 52 E N -0.009 120.051 120.200 -0.235 0.000 2.106 52 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 52 E C 1.900 178.438 176.600 -0.104 0.000 0.984 52 E CA 0.963 57.311 56.400 -0.086 0.000 0.806 52 E CB -0.506 29.180 29.700 -0.022 0.000 0.750 52 E HN 0.306 nan 8.360 nan 0.000 0.458 53 C N -0.417 118.786 119.300 -0.163 0.000 2.453 53 C HA 0.087 4.547 4.460 -0.000 0.000 0.277 53 C C 2.688 177.514 174.990 -0.274 0.000 1.262 53 C CA 1.333 60.233 59.018 -0.196 0.000 1.718 53 C CB -1.369 26.272 27.740 -0.165 0.000 2.031 53 C HN 0.636 nan 8.230 nan 0.000 0.480 54 G N -0.172 108.481 108.800 -0.246 0.000 2.422 54 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 54 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 54 G C 1.914 176.693 174.900 -0.203 0.000 1.146 54 G CA 1.049 46.018 45.100 -0.220 0.000 0.769 54 G HN 0.715 nan 8.290 nan 0.000 0.547 55 A N 1.049 123.783 122.820 -0.144 0.000 1.930 55 A HA 0.365 4.685 4.320 -0.000 0.000 0.217 55 A C 2.790 180.166 177.584 -0.347 0.000 1.175 55 A CA 1.985 53.987 52.037 -0.058 0.000 0.627 55 A CB -0.658 18.420 19.000 0.129 0.000 0.815 55 A HN 0.690 nan 8.150 nan 0.000 0.443 56 A N -0.420 122.056 122.820 -0.572 0.000 1.877 56 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 56 A C 2.222 179.185 177.584 -1.035 0.000 1.186 56 A CA 1.782 53.087 52.037 -1.220 0.000 0.620 56 A CB -0.990 17.423 19.000 -0.979 0.000 0.822 56 A HN 0.370 nan 8.150 nan 0.000 0.443 57 V N -0.057 119.397 119.914 -0.767 0.000 2.287 57 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 57 V C 3.074 178.843 176.094 -0.541 0.000 1.053 57 V CA 2.081 63.942 62.300 -0.732 0.000 1.027 57 V CB -1.271 30.068 31.823 -0.806 0.000 0.646 57 V HN 0.628 nan 8.190 nan 0.000 0.447 58 A N -0.222 122.344 122.820 -0.422 0.000 1.902 58 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 58 A C 2.404 179.766 177.584 -0.369 0.000 1.181 58 A CA 2.213 54.082 52.037 -0.281 0.000 0.623 58 A CB -0.753 18.162 19.000 -0.142 0.000 0.818 58 A HN 0.579 nan 8.150 nan 0.000 0.443 59 A N -0.516 121.872 122.820 -0.720 0.000 1.855 59 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 59 A C 1.842 179.114 177.584 -0.520 0.000 1.191 59 A CA 1.451 52.833 52.037 -1.092 0.000 0.613 59 A CB -0.376 17.802 19.000 -1.369 0.000 0.829 59 A HN 0.455 nan 8.150 nan 0.000 0.442 60 E N 0.409 120.315 120.200 -0.491 0.000 2.502 60 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 60 E C 1.219 177.743 176.600 -0.127 0.000 1.062 60 E CA 0.850 57.097 56.400 -0.255 0.000 0.867 60 E CB -0.043 29.451 29.700 -0.343 0.000 0.888 60 E HN 0.685 nan 8.360 nan 0.000 0.510 61 S N -0.889 114.745 115.700 -0.110 0.000 2.602 61 S HA 0.156 4.626 4.470 -0.000 0.000 0.240 61 S C 1.233 175.913 174.600 0.134 0.000 0.992 61 S CA 0.234 58.464 58.200 0.048 0.000 0.971 61 S CB 0.313 63.602 63.200 0.148 0.000 0.855 61 S HN 0.132 nan 8.310 nan 0.000 0.481 62 S N 1.172 116.907 115.700 0.058 0.000 4.567 62 S HA 0.168 4.638 4.470 -0.000 0.000 0.167 62 S C 1.301 175.924 174.600 0.037 0.000 1.007 62 S CA 0.592 58.844 58.200 0.087 0.000 1.212 62 S CB -0.187 63.114 63.200 0.170 0.000 1.741 62 S HN 0.560 nan 8.310 nan 0.000 0.689 63 T N -1.030 113.560 114.554 0.061 0.000 2.993 63 T HA 0.483 4.833 4.350 -0.000 0.000 0.260 63 T C 0.827 175.582 174.700 0.091 0.000 0.939 63 T CA 0.434 62.587 62.100 0.087 0.000 0.886 63 T CB 0.139 69.109 68.868 0.171 0.000 1.209 63 T HN 0.753 nan 8.240 nan 0.000 0.518 64 G N 0.309 109.132 108.800 0.038 0.000 2.462 64 G HA2 0.570 4.530 3.960 -0.000 0.000 0.319 64 G HA3 0.570 4.530 3.960 -0.000 0.000 0.319 64 G C -0.844 174.115 174.900 0.099 0.000 1.171 64 G CA -0.247 44.901 45.100 0.080 0.000 0.920 64 G HN 0.273 nan 8.290 nan 0.000 0.499 65 T N -1.059 113.586 114.554 0.151 0.000 2.645 65 T HA 0.423 4.773 4.350 -0.000 0.000 0.273 65 T C 0.670 175.515 174.700 0.242 0.000 0.960 65 T CA -0.455 61.780 62.100 0.224 0.000 1.051 65 T CB 0.776 69.729 68.868 0.143 0.000 1.366 65 T HN 0.674 nan 8.240 nan 0.000 0.536 66 W N 0.686 122.081 121.300 0.159 0.000 2.678 66 W HA 0.299 4.959 4.660 -0.000 0.000 0.256 66 W C 0.310 176.805 176.519 -0.039 0.000 1.280 66 W CA 0.427 57.821 57.345 0.080 0.000 1.345 66 W CB -0.989 28.533 29.460 0.104 0.000 1.118 66 W HN 0.532 nan 8.180 nan 0.000 0.629 67 T N 0.999 115.075 114.554 -0.796 0.000 2.896 67 T HA 0.340 4.689 4.350 -0.000 0.000 0.297 67 T C -0.472 173.993 174.700 -0.392 0.000 1.108 67 T CA -0.324 61.337 62.100 -0.731 0.000 1.004 67 T CB 1.802 69.860 68.868 -1.349 0.000 1.159 67 T HN -0.199 nan 8.240 nan 0.000 0.499 68 T N 2.722 117.159 114.554 -0.196 0.000 2.870 68 T HA 0.444 4.794 4.350 -0.000 0.000 0.300 68 T C 0.283 175.040 174.700 0.095 0.000 0.989 68 T CA -0.395 61.697 62.100 -0.014 0.000 1.139 68 T CB 0.147 69.048 68.868 0.055 0.000 0.920 68 T HN 0.674 nan 8.240 nan 0.000 0.537 69 V N 2.852 122.788 119.914 0.036 0.000 2.581 69 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 69 V C 1.171 177.144 176.094 -0.203 0.000 1.041 69 V CA -1.178 61.068 62.300 -0.090 0.000 0.907 69 V CB 1.311 32.991 31.823 -0.238 0.000 0.994 69 V HN 1.049 nan 8.190 nan 0.000 0.442 70 W N 2.408 123.315 121.300 -0.656 0.000 2.467 70 W HA -0.082 4.578 4.660 -0.000 0.000 0.275 70 W C 1.425 177.722 176.519 -0.371 0.000 1.239 70 W CA 1.322 58.110 57.345 -0.928 0.000 1.266 70 W CB -1.582 26.971 29.460 -1.512 0.000 1.112 70 W HN 0.751 nan 8.180 nan 0.000 0.576 71 T N -1.110 112.815 114.554 -1.049 0.000 3.007 71 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 71 T C 1.093 175.577 174.700 -0.359 0.000 1.107 71 T CA 1.520 63.065 62.100 -0.924 0.000 1.118 71 T CB -0.571 67.663 68.868 -1.056 0.000 0.889 71 T HN -0.091 nan 8.240 nan 0.000 0.506 72 D N 2.126 122.390 120.400 -0.225 0.000 2.158 72 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 72 D C 2.354 178.638 176.300 -0.027 0.000 0.995 72 D CA 1.492 55.441 54.000 -0.085 0.000 0.846 72 D CB -0.920 39.866 40.800 -0.023 0.000 0.941 72 D HN 0.597 nan 8.370 nan 0.000 0.456 73 G N 0.105 108.911 108.800 0.009 0.000 2.471 73 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 73 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 73 G C 1.649 176.579 174.900 0.051 0.000 1.125 73 G CA 0.055 45.188 45.100 0.056 0.000 0.775 73 G HN 0.273 nan 8.290 nan 0.000 0.548 74 L N -0.288 120.951 121.223 0.026 0.000 2.291 74 L HA 0.110 4.450 4.340 -0.000 0.000 0.214 74 L C 1.898 178.778 176.870 0.016 0.000 1.120 74 L CA 0.636 55.492 54.840 0.027 0.000 0.799 74 L CB -0.149 41.909 42.059 -0.000 0.000 0.925 74 L HN 0.234 nan 8.230 nan 0.000 0.446 75 T N -2.367 112.193 114.554 0.010 0.000 2.735 75 T HA 0.267 4.617 4.350 -0.000 0.000 0.262 75 T C -0.284 174.470 174.700 0.090 0.000 0.955 75 T CA -0.435 61.699 62.100 0.057 0.000 1.022 75 T CB 1.858 70.738 68.868 0.021 0.000 1.455 75 T HN -0.093 nan 8.240 nan 0.000 0.583 76 S N 1.483 117.286 115.700 0.172 0.000 2.532 76 S HA 0.348 4.818 4.470 -0.000 0.000 0.256 76 S C 0.871 175.540 174.600 0.115 0.000 1.298 76 S CA -0.677 57.581 58.200 0.097 0.000 1.166 76 S CB 0.207 63.423 63.200 0.027 0.000 1.022 76 S HN 0.559 nan 8.310 nan 0.000 0.480 77 L N 3.981 125.244 121.223 0.066 0.000 2.043 77 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 77 L C 1.863 178.714 176.870 -0.032 0.000 1.075 77 L CA 1.997 56.860 54.840 0.040 0.000 0.752 77 L CB -0.546 41.498 42.059 -0.024 0.000 0.891 77 L HN 0.590 nan 8.230 nan 0.000 0.432 78 D N -1.033 119.323 120.400 -0.072 0.000 2.172 78 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 78 D C 2.356 178.567 176.300 -0.147 0.000 0.999 78 D CA 1.219 55.152 54.000 -0.111 0.000 0.856 78 D CB -0.094 40.654 40.800 -0.087 0.000 0.934 78 D HN 0.315 nan 8.370 nan 0.000 0.453 79 R N -1.088 119.287 120.500 -0.207 0.000 2.119 79 R HA -0.079 4.261 4.340 -0.000 0.000 0.222 79 R C 1.396 177.405 176.300 -0.485 0.000 1.088 79 R CA 0.850 56.703 56.100 -0.410 0.000 0.984 79 R CB 0.100 30.010 30.300 -0.651 0.000 0.884 79 R HN 0.248 nan 8.270 nan 0.000 0.447 80 Y N 0.467 120.746 120.300 -0.034 0.000 2.498 80 Y HA 0.142 4.692 4.550 -0.000 0.000 0.259 80 Y C 0.175 176.069 175.900 -0.010 0.000 1.086 80 Y CA -0.302 57.783 58.100 -0.024 0.000 1.287 80 Y CB 0.212 38.656 38.460 -0.026 0.000 1.146 80 Y HN -0.089 nan 8.280 nan 0.000 0.523 81 K N 1.339 121.799 120.400 0.100 0.000 2.436 81 K HA 0.313 4.633 4.320 -0.000 0.000 0.275 81 K C 0.596 177.227 176.600 0.052 0.000 0.999 81 K CA 0.098 56.457 56.287 0.120 0.000 0.980 81 K CB 0.604 33.108 32.500 0.007 0.000 0.919 81 K HN 0.136 nan 8.250 nan 0.000 0.484 82 G N 2.619 111.482 108.800 0.104 0.000 2.527 82 G HA2 0.228 4.188 3.960 -0.000 0.000 0.248 82 G HA3 0.228 4.188 3.960 -0.000 0.000 0.248 82 G C -0.805 174.061 174.900 -0.055 0.000 1.231 82 G CA -0.898 44.144 45.100 -0.097 0.000 0.838 82 G HN 0.656 nan 8.290 nan 0.000 0.570 83 R N 0.349 120.747 120.500 -0.169 0.000 2.483 83 R HA 0.271 4.611 4.340 -0.000 0.000 0.303 83 R C -1.051 175.283 176.300 0.057 0.000 0.987 83 R CA -0.623 55.425 56.100 -0.088 0.000 0.881 83 R CB 1.775 31.872 30.300 -0.338 0.000 1.177 83 R HN 0.517 nan 8.270 nan 0.000 0.451 84 C N 5.240 124.595 119.300 0.091 0.000 2.520 84 C HA 0.202 4.662 4.460 -0.000 0.000 0.369 84 C C 0.971 176.058 174.990 0.163 0.000 1.244 84 C CA -0.389 58.707 59.018 0.129 0.000 1.677 84 C CB -1.190 26.650 27.740 0.167 0.000 2.324 84 C HN 0.981 nan 8.230 nan 0.000 0.557 85 Y N 1.962 122.343 120.300 0.135 0.000 2.481 85 Y HA 0.530 5.080 4.550 -0.000 0.000 0.247 85 Y C 0.194 176.152 175.900 0.097 0.000 1.151 85 Y CA -0.471 57.681 58.100 0.087 0.000 1.238 85 Y CB 0.079 38.656 38.460 0.195 0.000 1.179 85 Y HN 0.493 nan 8.280 nan 0.000 0.524 86 D N 0.670 120.981 120.400 -0.149 0.000 2.836 86 D HA 0.414 5.054 4.640 -0.000 0.000 0.215 86 D C -1.638 174.751 176.300 0.148 0.000 1.255 86 D CA -0.349 53.639 54.000 -0.021 0.000 0.822 86 D CB 1.975 42.646 40.800 -0.215 0.000 1.656 86 D HN 0.201 nan 8.370 nan 0.000 0.511 87 I N 2.094 122.780 120.570 0.193 0.000 2.447 87 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 87 I C -0.279 175.962 176.117 0.207 0.000 1.023 87 I CA -0.672 60.737 61.300 0.183 0.000 1.083 87 I CB 2.204 40.241 38.000 0.061 0.000 1.245 87 I HN 0.182 nan 8.210 nan 0.000 0.434 88 E N 8.025 128.386 120.200 0.269 0.000 2.176 88 E HA 0.434 4.784 4.350 -0.000 0.000 0.267 88 E C -2.473 174.284 176.600 0.261 0.000 0.893 88 E CA -2.092 54.461 56.400 0.254 0.000 0.761 88 E CB 2.113 32.006 29.700 0.320 0.000 1.133 88 E HN 0.229 nan 8.360 nan 0.000 0.409 89 P HA 0.029 nan 4.420 nan 0.000 0.275 89 P C -0.565 176.748 177.300 0.022 0.000 1.228 89 P CA -0.274 62.900 63.100 0.122 0.000 0.786 89 P CB 0.959 32.721 31.700 0.104 0.000 0.927 90 V N 5.233 125.093 119.914 -0.090 0.000 2.364 90 V HA 0.208 4.328 4.120 -0.000 0.000 0.272 90 V C -1.767 174.291 176.094 -0.059 0.000 1.036 90 V CA -1.843 60.424 62.300 -0.056 0.000 0.880 90 V CB 0.704 32.484 31.823 -0.072 0.000 0.991 90 V HN 0.566 nan 8.190 nan 0.000 0.460 91 P HA 0.184 nan 4.420 nan 0.000 0.267 91 P C 0.889 178.175 177.300 -0.024 0.000 1.209 91 P CA 0.994 64.082 63.100 -0.021 0.000 0.763 91 P CB 0.902 32.596 31.700 -0.009 0.000 0.816 92 G N 1.652 110.437 108.800 -0.026 0.000 2.175 92 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 92 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 92 G C -0.162 174.717 174.900 -0.034 0.000 0.982 92 G CA -0.276 44.811 45.100 -0.022 0.000 0.641 92 G HN 0.577 nan 8.290 nan 0.000 0.527 93 E N 0.096 120.259 120.200 -0.061 0.000 2.256 93 E HA 0.410 4.760 4.350 -0.000 0.000 0.268 93 E C -0.164 176.361 176.600 -0.124 0.000 0.877 93 E CA -0.563 55.785 56.400 -0.086 0.000 0.757 93 E CB 1.583 31.220 29.700 -0.105 0.000 1.183 93 E HN 0.125 nan 8.360 nan 0.000 0.418 94 D N 0.948 121.291 120.400 -0.095 0.000 2.194 94 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 94 D C 0.834 177.054 176.300 -0.133 0.000 0.964 94 D CA 0.904 54.854 54.000 -0.084 0.000 0.846 94 D CB 0.234 41.013 40.800 -0.034 0.000 0.962 94 D HN 0.188 nan 8.370 nan 0.000 0.490 95 N N -0.140 118.467 118.700 -0.155 0.000 2.433 95 N HA 0.103 4.843 4.740 -0.000 0.000 0.270 95 N C -1.272 174.108 175.510 -0.216 0.000 1.354 95 N CA -0.103 52.871 53.050 -0.128 0.000 0.889 95 N CB 0.412 38.896 38.487 -0.004 0.000 1.285 95 N HN -0.035 nan 8.380 nan 0.000 0.503 96 Q N 0.332 119.853 119.800 -0.466 0.000 2.356 96 Q HA 0.409 4.749 4.340 -0.000 0.000 0.270 96 Q C -1.591 174.041 176.000 -0.613 0.000 1.058 96 Q CA -0.672 54.922 55.803 -0.348 0.000 0.802 96 Q CB 1.711 30.353 28.738 -0.160 0.000 1.303 96 Q HN 0.220 nan 8.270 nan 0.000 0.444 97 Y N 1.493 121.790 120.300 -0.005 0.000 2.524 97 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 97 Y C -0.398 175.490 175.900 -0.020 0.000 1.005 97 Y CA -1.138 56.960 58.100 -0.003 0.000 1.025 97 Y CB 1.469 39.920 38.460 -0.015 0.000 1.275 97 Y HN 0.426 nan 8.280 nan 0.000 0.460 98 I N 2.727 123.383 120.570 0.143 0.000 2.297 98 I HA 0.445 4.614 4.170 -0.000 0.000 0.291 98 I C 0.066 176.160 176.117 -0.038 0.000 1.033 98 I CA -0.645 60.644 61.300 -0.018 0.000 1.253 98 I CB 0.391 38.368 38.000 -0.039 0.000 1.396 98 I HN 0.695 nan 8.210 nan 0.000 0.476 99 A N 7.465 130.235 122.820 -0.084 0.000 2.260 99 A HA 0.609 4.929 4.320 -0.000 0.000 0.314 99 A C -1.114 176.396 177.584 -0.123 0.000 1.257 99 A CA -0.373 51.644 52.037 -0.033 0.000 0.871 99 A CB 0.242 19.229 19.000 -0.022 0.000 1.166 99 A HN 0.527 nan 8.150 nan 0.000 0.522 100 Y N 1.729 121.969 120.300 -0.100 0.000 2.326 100 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 100 Y C 0.180 175.941 175.900 -0.233 0.000 1.023 100 Y CA -0.253 57.726 58.100 -0.203 0.000 1.143 100 Y CB 1.646 39.757 38.460 -0.583 0.000 1.183 100 Y HN 0.394 nan 8.280 nan 0.000 0.485 101 V N 3.037 123.078 119.914 0.212 0.000 2.604 101 V HA 0.804 4.924 4.120 -0.000 0.000 0.305 101 V C -0.353 175.877 176.094 0.227 0.000 1.043 101 V CA -1.094 61.302 62.300 0.160 0.000 0.888 101 V CB 1.637 33.493 31.823 0.054 0.000 0.995 101 V HN 0.839 nan 8.190 nan 0.000 0.429 102 A N 4.185 127.094 122.820 0.148 0.000 2.303 102 A HA 0.890 5.210 4.320 -0.000 0.000 0.320 102 A C -1.306 176.177 177.584 -0.168 0.000 1.192 102 A CA -0.353 51.739 52.037 0.093 0.000 0.821 102 A CB 0.615 19.715 19.000 0.167 0.000 1.188 102 A HN 0.729 nan 8.150 nan 0.000 0.492 106 D N 1.708 122.190 120.400 0.137 0.000 2.271 106 D HA -0.103 4.537 4.640 -0.000 0.000 0.207 106 D C 2.025 178.370 176.300 0.075 0.000 0.983 106 D CA 1.395 55.481 54.000 0.144 0.000 0.878 106 D CB -0.040 40.896 40.800 0.227 0.000 0.920 106 D HN 0.437 nan 8.370 nan 0.000 0.479 107 L N -0.906 120.282 121.223 -0.059 0.000 2.376 107 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 107 L C 0.212 176.750 176.870 -0.554 0.000 1.133 107 L CA 0.314 54.929 54.840 -0.375 0.000 0.816 107 L CB -0.162 41.520 42.059 -0.628 0.000 0.933 107 L HN -0.094 nan 8.230 nan 0.000 0.449 108 F N -0.352 119.565 119.950 -0.055 0.000 2.450 108 F HA 0.296 4.823 4.527 -0.000 0.000 0.332 108 F C 0.649 176.485 175.800 0.060 0.000 1.093 108 F CA -1.137 56.827 58.000 -0.059 0.000 1.003 108 F CB 0.999 39.800 39.000 -0.332 0.000 1.151 108 F HN -0.183 nan 8.300 nan 0.000 0.474 109 E N 1.897 122.258 120.200 0.268 0.000 2.324 109 E HA 0.108 4.458 4.350 -0.000 0.000 0.271 109 E C -0.775 175.962 176.600 0.229 0.000 1.028 109 E CA -0.550 55.962 56.400 0.186 0.000 0.890 109 E CB 0.532 30.297 29.700 0.107 0.000 1.004 109 E HN 0.499 nan 8.360 nan 0.000 0.431 110 E N 2.718 122.990 120.200 0.121 0.000 2.480 110 E HA 0.162 4.512 4.350 -0.000 0.000 0.258 110 E C 0.866 177.240 176.600 -0.376 0.000 0.984 110 E CA 1.345 57.709 56.400 -0.059 0.000 0.930 110 E CB 0.519 30.186 29.700 -0.053 0.000 0.936 110 E HN 0.811 nan 8.360 nan 0.000 0.466 111 G N 2.588 110.752 108.800 -1.059 0.000 2.148 111 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 111 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 111 G C 0.290 174.722 174.900 -0.780 0.000 0.981 111 G CA 0.381 44.630 45.100 -1.419 0.000 0.670 111 G HN 0.569 nan 8.290 nan 0.000 0.528 112 S N -0.424 115.061 115.700 -0.357 0.000 2.622 112 S HA 0.533 5.003 4.470 -0.000 0.000 0.283 112 S C 1.506 176.279 174.600 0.287 0.000 1.197 112 S CA 0.153 58.398 58.200 0.074 0.000 1.146 112 S CB 1.240 64.481 63.200 0.070 0.000 1.007 112 S HN 0.613 nan 8.310 nan 0.000 0.478 113 V N 4.721 124.792 119.914 0.261 0.000 2.392 113 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 113 V C 2.608 178.603 176.094 -0.165 0.000 1.059 113 V CA 2.513 64.768 62.300 -0.075 0.000 1.051 113 V CB -1.123 30.360 31.823 -0.566 0.000 0.658 113 V HN 0.835 nan 8.190 nan 0.000 0.455 114 T N 0.131 114.642 114.554 -0.072 0.000 2.635 114 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 114 T C 1.937 176.718 174.700 0.134 0.000 1.040 114 T CA 2.051 64.173 62.100 0.037 0.000 1.156 114 T CB -0.527 68.399 68.868 0.098 0.000 0.863 114 T HN 0.578 nan 8.240 nan 0.000 0.430 115 N N 0.530 119.327 118.700 0.162 0.000 2.120 115 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 115 N C 2.101 177.782 175.510 0.285 0.000 1.024 115 N CA 1.249 54.417 53.050 0.196 0.000 0.852 115 N CB -0.227 38.377 38.487 0.195 0.000 1.003 115 N HN 0.417 nan 8.380 nan 0.000 0.424 116 M N -0.370 119.453 119.600 0.373 0.000 2.086 116 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 116 M C 1.525 178.006 176.300 0.301 0.000 1.067 116 M CA 1.509 57.051 55.300 0.404 0.000 1.116 116 M CB -0.185 32.567 32.600 0.254 0.000 1.348 116 M HN 0.017 nan 8.290 nan 0.000 0.407 117 F N 0.564 120.524 119.950 0.016 0.000 2.171 117 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 117 F C 2.480 178.308 175.800 0.046 0.000 1.090 117 F CA 1.745 59.746 58.000 0.002 0.000 1.293 117 F CB -1.123 37.857 39.000 -0.034 0.000 1.013 117 F HN 0.194 nan 8.300 nan 0.000 0.486 118 T N -1.380 113.315 114.554 0.235 0.000 2.777 118 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 118 T C 2.341 177.099 174.700 0.097 0.000 1.040 118 T CA 1.628 63.818 62.100 0.149 0.000 1.141 118 T CB -0.352 68.590 68.868 0.122 0.000 0.868 118 T HN 0.141 nan 8.240 nan 0.000 0.444 119 S N 0.853 116.597 115.700 0.073 0.000 2.329 119 S HA 0.098 4.568 4.470 -0.000 0.000 0.215 119 S C 2.067 176.676 174.600 0.014 0.000 1.031 119 S CA 0.771 58.972 58.200 0.001 0.000 0.985 119 S CB -0.331 62.795 63.200 -0.123 0.000 0.917 119 S HN 0.374 nan 8.310 nan 0.000 0.441 120 I N 1.507 122.064 120.570 -0.022 0.000 2.315 120 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 120 I C 1.704 177.952 176.117 0.217 0.000 1.117 120 I CA 1.060 62.367 61.300 0.012 0.000 1.404 120 I CB -0.097 37.813 38.000 -0.149 0.000 1.071 120 I HN 0.266 nan 8.210 nan 0.000 0.419 121 V N -2.988 116.991 119.914 0.109 0.000 3.276 121 V HA 0.461 4.581 4.120 -0.000 0.000 0.319 121 V C 1.656 177.827 176.094 0.129 0.000 1.427 121 V CA 0.310 62.714 62.300 0.173 0.000 1.102 121 V CB -0.381 31.329 31.823 -0.188 0.000 1.020 121 V HN 0.236 nan 8.190 nan 0.000 0.456 122 G N 1.846 110.729 108.800 0.139 0.000 2.453 122 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 122 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 122 G C 1.227 176.219 174.900 0.154 0.000 1.201 122 G CA 1.467 46.642 45.100 0.125 0.000 0.784 122 G HN 0.550 nan 8.290 nan 0.000 0.545 123 N N -0.588 118.224 118.700 0.187 0.000 2.382 123 N HA 0.006 4.746 4.740 -0.000 0.000 0.200 123 N C 2.285 177.980 175.510 0.308 0.000 1.122 123 N CA 0.899 54.084 53.050 0.226 0.000 0.870 123 N CB 0.249 38.867 38.487 0.219 0.000 1.176 123 N HN 0.267 nan 8.380 nan 0.000 0.474 124 V N -1.035 119.006 119.914 0.213 0.000 2.594 124 V HA -0.079 4.041 4.120 -0.000 0.000 0.253 124 V C 1.661 177.789 176.094 0.056 0.000 1.069 124 V CA 1.318 63.611 62.300 -0.010 0.000 1.082 124 V CB -1.186 30.421 31.823 -0.359 0.000 0.680 124 V HN -0.060 nan 8.190 nan 0.000 0.469 125 F N 2.442 122.435 119.950 0.072 0.000 2.502 125 F HA 0.279 4.806 4.527 -0.000 0.000 0.298 125 F C 2.339 178.260 175.800 0.201 0.000 1.111 125 F CA 1.136 59.210 58.000 0.124 0.000 1.445 125 F CB -0.696 38.370 39.000 0.109 0.000 1.081 125 F HN 0.337 nan 8.300 nan 0.000 0.558 126 G N -1.679 107.331 108.800 0.350 0.000 3.126 126 G HA2 0.028 3.988 3.960 -0.000 0.000 0.224 126 G HA3 0.028 3.988 3.960 -0.000 0.000 0.224 126 G C 0.145 175.140 174.900 0.158 0.000 1.142 126 G CA -0.226 45.007 45.100 0.221 0.000 0.759 126 G HN 0.017 nan 8.290 nan 0.000 0.550 127 F N 1.425 121.385 119.950 0.016 0.000 2.578 127 F HA 0.189 4.716 4.527 -0.000 0.000 0.376 127 F C 1.765 177.558 175.800 -0.012 0.000 1.085 127 F CA 0.184 58.173 58.000 -0.017 0.000 1.260 127 F CB 1.095 40.054 39.000 -0.067 0.000 1.095 127 F HN -0.048 nan 8.300 nan 0.000 0.573 128 K N 2.735 123.125 120.400 -0.016 0.000 2.209 128 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 128 K C 1.940 178.579 176.600 0.065 0.000 1.048 128 K CA 1.188 57.476 56.287 0.002 0.000 0.940 128 K CB -0.128 32.336 32.500 -0.059 0.000 0.729 128 K HN 0.713 nan 8.250 nan 0.000 0.451 129 A N 1.146 124.053 122.820 0.144 0.000 2.168 129 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 129 A C 0.702 178.331 177.584 0.075 0.000 1.152 129 A CA 0.580 52.691 52.037 0.124 0.000 0.716 129 A CB -0.454 18.655 19.000 0.181 0.000 0.794 129 A HN 0.230 nan 8.150 nan 0.000 0.465 130 L N -5.864 115.406 121.223 0.079 0.000 2.341 130 L HA 0.680 5.020 4.340 -0.000 0.000 0.267 130 L C 0.541 177.442 176.870 0.052 0.000 1.009 130 L CA -0.817 54.046 54.840 0.039 0.000 0.819 130 L CB 1.347 43.396 42.059 -0.017 0.000 1.323 130 L HN -0.021 nan 8.230 nan 0.000 0.425 131 R N 1.203 121.732 120.500 0.047 0.000 2.156 131 R HA 0.682 5.022 4.340 -0.000 0.000 0.207 131 R C 0.005 176.347 176.300 0.071 0.000 1.040 131 R CA 0.698 56.825 56.100 0.046 0.000 1.013 131 R CB 0.393 30.714 30.300 0.036 0.000 0.931 131 R HN 0.844 nan 8.270 nan 0.000 0.465 132 A N 0.748 123.635 122.820 0.112 0.000 2.605 132 A HA 0.611 4.931 4.320 -0.000 0.000 0.294 132 A C -2.068 175.612 177.584 0.161 0.000 1.062 132 A CA -0.621 51.569 52.037 0.254 0.000 0.682 132 A CB 1.692 20.816 19.000 0.208 0.000 1.278 132 A HN 0.044 nan 8.150 nan 0.000 0.410 133 L N 0.633 121.954 121.223 0.164 0.000 2.482 133 L HA 0.784 5.124 4.340 -0.000 0.000 0.263 133 L C -0.697 176.063 176.870 -0.184 0.000 0.957 133 L CA -0.111 54.600 54.840 -0.215 0.000 0.836 133 L CB 1.972 43.616 42.059 -0.692 0.000 1.324 133 L HN 0.805 nan 8.230 nan 0.000 0.406 134 R N 4.032 124.519 120.500 -0.021 0.000 2.514 134 R HA 0.485 4.825 4.340 -0.000 0.000 0.296 134 R C -1.769 174.593 176.300 0.105 0.000 1.012 134 R CA -0.905 55.267 56.100 0.120 0.000 0.897 134 R CB 1.731 32.083 30.300 0.086 0.000 1.184 134 R HN 0.661 nan 8.270 nan 0.000 0.440 135 L N 4.677 126.002 121.223 0.171 0.000 2.385 135 L HA 0.168 4.508 4.340 -0.000 0.000 0.281 135 L C 0.936 177.714 176.870 -0.152 0.000 1.106 135 L CA 0.671 55.421 54.840 -0.149 0.000 0.856 135 L CB 0.845 42.813 42.059 -0.152 0.000 1.186 135 L HN 0.661 nan 8.230 nan 0.000 0.453 136 E N 2.246 122.257 120.200 -0.315 0.000 2.140 136 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 136 E C -0.197 176.238 176.600 -0.275 0.000 0.973 136 E CA 0.520 56.722 56.400 -0.329 0.000 0.829 136 E CB 0.409 29.681 29.700 -0.714 0.000 0.781 136 E HN 0.671 nan 8.360 nan 0.000 0.466 137 D N -1.101 119.122 120.400 -0.295 0.000 2.623 137 D HA 0.398 5.038 4.640 -0.000 0.000 0.241 137 D C -1.492 174.864 176.300 0.093 0.000 1.241 137 D CA -0.459 53.525 54.000 -0.027 0.000 0.788 137 D CB 1.484 42.326 40.800 0.070 0.000 1.413 137 D HN -0.155 nan 8.370 nan 0.000 0.429 138 L N 1.386 122.679 121.223 0.115 0.000 2.408 138 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 138 L C -0.195 176.593 176.870 -0.137 0.000 0.986 138 L CA -0.905 53.904 54.840 -0.051 0.000 0.820 138 L CB 2.251 44.232 42.059 -0.130 0.000 1.303 138 L HN 0.168 nan 8.230 nan 0.000 0.411 139 R N 4.321 124.522 120.500 -0.499 0.000 2.230 139 R HA 0.361 4.701 4.340 -0.000 0.000 0.337 139 R C -0.874 175.213 176.300 -0.355 0.000 1.063 139 R CA -0.643 55.166 56.100 -0.486 0.000 0.935 139 R CB 0.383 30.210 30.300 -0.788 0.000 1.121 139 R HN 0.430 nan 8.270 nan 0.000 0.486 140 I N 7.600 127.967 120.570 -0.338 0.000 2.308 140 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 140 I C -1.941 174.022 176.117 -0.256 0.000 1.078 140 I CA -2.765 58.367 61.300 -0.280 0.000 1.292 140 I CB 0.794 38.593 38.000 -0.335 0.000 1.423 140 I HN 0.221 nan 8.210 nan 0.000 0.493 141 P HA 0.226 nan 4.420 nan 0.000 0.274 141 P C -2.233 175.050 177.300 -0.028 0.000 1.231 141 P CA -1.479 61.569 63.100 -0.086 0.000 0.790 141 P CB 0.412 32.089 31.700 -0.039 0.000 0.951 142 P HA -0.209 nan 4.420 nan 0.000 0.216 142 P C 1.485 178.827 177.300 0.071 0.000 1.150 142 P CA 2.209 65.325 63.100 0.025 0.000 0.843 142 P CB -0.499 31.223 31.700 0.037 0.000 0.787 143 A N -2.189 120.679 122.820 0.080 0.000 2.019 143 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 143 A C 2.173 179.872 177.584 0.191 0.000 1.164 143 A CA 1.404 53.507 52.037 0.110 0.000 0.644 143 A CB -1.582 17.473 19.000 0.092 0.000 0.805 143 A HN 0.171 nan 8.150 nan 0.000 0.449 144 Y N -0.292 120.036 120.300 0.047 0.000 2.343 144 Y HA 0.029 4.579 4.550 -0.000 0.000 0.294 144 Y C 2.322 178.361 175.900 0.232 0.000 1.122 144 Y CA 0.836 58.999 58.100 0.105 0.000 1.173 144 Y CB -0.253 38.227 38.460 0.033 0.000 1.077 144 Y HN 0.035 nan 8.280 nan 0.000 0.542 145 V N 1.002 120.984 119.914 0.114 0.000 2.324 145 V HA -0.349 3.770 4.120 -0.000 0.000 0.250 145 V C 2.228 178.425 176.094 0.172 0.000 1.060 145 V CA 2.161 64.518 62.300 0.095 0.000 1.042 145 V CB -0.561 31.310 31.823 0.080 0.000 0.650 145 V HN 0.258 nan 8.190 nan 0.000 0.450 146 K N 0.505 120.978 120.400 0.121 0.000 2.442 146 K HA -0.094 4.226 4.320 -0.000 0.000 0.198 146 K C 2.075 178.704 176.600 0.048 0.000 1.044 146 K CA 1.550 57.891 56.287 0.089 0.000 0.948 146 K CB -0.768 31.774 32.500 0.071 0.000 0.762 146 K HN 0.771 nan 8.250 nan 0.000 0.472 147 T N -2.166 112.390 114.554 0.003 0.000 3.113 147 T HA 0.079 4.429 4.350 -0.000 0.000 0.256 147 T C 0.467 174.964 174.700 -0.339 0.000 1.131 147 T CA -0.150 61.843 62.100 -0.178 0.000 1.074 147 T CB -0.227 68.469 68.868 -0.286 0.000 0.944 147 T HN -0.153 nan 8.240 nan 0.000 0.516 148 F N 0.541 120.403 119.950 -0.146 0.000 2.421 148 F HA 0.529 5.056 4.527 -0.000 0.000 0.337 148 F C 1.317 177.072 175.800 -0.075 0.000 1.105 148 F CA -1.303 56.622 58.000 -0.124 0.000 1.049 148 F CB 1.647 40.559 39.000 -0.146 0.000 1.139 148 F HN -0.258 nan 8.300 nan 0.000 0.479 149 V N 2.576 122.534 119.914 0.073 0.000 2.332 149 V HA -0.032 4.088 4.120 -0.000 0.000 0.248 149 V C 1.383 177.497 176.094 0.034 0.000 1.055 149 V CA 1.664 63.981 62.300 0.028 0.000 1.038 149 V CB -1.300 30.519 31.823 -0.007 0.000 0.651 149 V HN 1.156 nan 8.190 nan 0.000 0.450 153 H N -0.920 118.126 119.070 -0.040 0.000 1.855 153 H HA 0.470 5.026 4.556 -0.000 0.000 0.178 153 H C 1.027 176.344 175.328 -0.019 0.000 0.923 153 H CA 1.124 57.158 56.048 -0.023 0.000 0.993 153 H CB 0.444 30.197 29.762 -0.016 0.000 1.078 153 H HN 0.279 nan 8.280 nan 0.000 0.349 154 G N 1.387 110.242 108.800 0.093 0.000 2.781 154 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.683 154 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.683 154 G C 0.880 175.820 174.900 0.067 0.000 1.390 154 G CA -0.020 45.103 45.100 0.038 0.000 0.850 154 G HN 0.212 nan 8.290 nan 0.000 0.557 155 I N 0.175 120.770 120.570 0.042 0.000 2.118 155 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 155 I C 2.938 179.098 176.117 0.073 0.000 1.070 155 I CA 2.544 63.876 61.300 0.055 0.000 1.327 155 I CB -0.249 37.771 38.000 0.033 0.000 1.034 155 I HN 0.767 nan 8.210 nan 0.000 0.405 156 Q N 0.918 120.762 119.800 0.072 0.000 2.002 156 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 156 Q C 2.391 178.452 176.000 0.101 0.000 0.988 156 Q CA 2.437 58.295 55.803 0.092 0.000 0.843 156 Q CB -0.082 28.703 28.738 0.077 0.000 0.908 156 Q HN 0.389 nan 8.270 nan 0.000 0.420 157 V N 1.417 121.385 119.914 0.091 0.000 2.407 157 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 157 V C 2.363 178.490 176.094 0.054 0.000 1.055 157 V CA 2.245 64.598 62.300 0.088 0.000 1.049 157 V CB -0.803 31.093 31.823 0.123 0.000 0.662 157 V HN 0.510 nan 8.190 nan 0.000 0.455 158 E N 0.413 120.650 120.200 0.062 0.000 2.031 158 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 158 E C 2.478 179.092 176.600 0.024 0.000 0.994 158 E CA 1.458 57.884 56.400 0.042 0.000 0.800 158 E CB -0.128 29.635 29.700 0.105 0.000 0.752 158 E HN 0.495 nan 8.360 nan 0.000 0.447 159 R N 0.342 120.853 120.500 0.019 0.000 2.091 159 R HA -0.150 4.189 4.340 -0.000 0.000 0.238 159 R C 2.049 178.242 176.300 -0.177 0.000 1.136 159 R CA 1.627 57.663 56.100 -0.108 0.000 0.959 159 R CB -0.247 30.031 30.300 -0.038 0.000 0.856 159 R HN 0.314 nan 8.270 nan 0.000 0.437 160 D N 0.364 120.792 120.400 0.047 0.000 2.144 160 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 160 D C 1.694 178.024 176.300 0.050 0.000 0.984 160 D CA 1.277 55.361 54.000 0.139 0.000 0.834 160 D CB 0.011 40.906 40.800 0.158 0.000 0.955 160 D HN 0.209 nan 8.370 nan 0.000 0.465 161 K N -0.024 120.377 120.400 0.002 0.000 2.116 161 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 161 K C 2.104 178.692 176.600 -0.020 0.000 1.052 161 K CA 0.367 56.645 56.287 -0.016 0.000 0.952 161 K CB 0.105 32.566 32.500 -0.065 0.000 0.729 161 K HN 0.130 nan 8.250 nan 0.000 0.446 162 L N 0.551 121.748 121.223 -0.044 0.000 2.492 162 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 162 L C 0.508 177.307 176.870 -0.118 0.000 1.132 162 L CA 0.113 54.919 54.840 -0.056 0.000 0.850 162 L CB -0.472 41.567 42.059 -0.035 0.000 0.966 162 L HN 0.399 nan 8.230 nan 0.000 0.454 163 N N 1.413 120.010 118.700 -0.173 0.000 2.738 163 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 163 N C -0.592 174.691 175.510 -0.379 0.000 1.047 163 N CA 0.390 53.323 53.050 -0.195 0.000 0.707 163 N CB -0.393 38.091 38.487 -0.005 0.000 0.937 163 N HN 0.370 nan 8.380 nan 0.000 0.545 164 K N 1.608 121.563 120.400 -0.741 0.000 2.463 164 K HA 0.401 4.721 4.320 -0.000 0.000 0.255 164 K C -1.499 174.664 176.600 -0.728 0.000 0.942 164 K CA -0.377 55.593 56.287 -0.529 0.000 0.814 164 K CB 1.132 33.468 32.500 -0.274 0.000 1.122 164 K HN 0.127 nan 8.250 nan 0.000 0.425 165 Y N -0.594 119.715 120.300 0.014 0.000 2.534 165 Y HA 0.450 5.000 4.550 -0.000 0.000 0.345 165 Y C 0.971 176.880 175.900 0.014 0.000 1.031 165 Y CA -0.810 57.301 58.100 0.018 0.000 1.022 165 Y CB 2.566 41.036 38.460 0.017 0.000 1.292 165 Y HN 0.752 nan 8.280 nan 0.000 0.459 166 G N 1.484 110.391 108.800 0.178 0.000 2.157 166 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.239 166 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.239 166 G C -0.253 174.689 174.900 0.070 0.000 0.982 166 G CA 0.132 45.297 45.100 0.108 0.000 0.650 166 G HN 0.920 nan 8.290 nan 0.000 0.527 167 R N -1.339 119.198 120.500 0.061 0.000 2.712 167 R HA 0.629 4.969 4.340 -0.000 0.000 0.272 167 R C 0.362 176.685 176.300 0.040 0.000 1.032 167 R CA -0.499 55.628 56.100 0.045 0.000 0.874 167 R CB 0.156 30.475 30.300 0.032 0.000 1.256 167 R HN 0.985 nan 8.270 nan 0.000 0.468 168 G N 1.383 110.209 108.800 0.043 0.000 2.544 168 G HA2 0.349 4.309 3.960 -0.000 0.000 0.242 168 G HA3 0.349 4.309 3.960 -0.000 0.000 0.242 168 G C -0.135 174.782 174.900 0.027 0.000 1.247 168 G CA -0.826 44.295 45.100 0.035 0.000 0.840 168 G HN 0.379 nan 8.290 nan 0.000 0.578 169 L N 0.242 121.481 121.223 0.028 0.000 2.399 169 L HA 0.427 4.767 4.340 -0.000 0.000 0.266 169 L C 0.147 177.063 176.870 0.077 0.000 1.114 169 L CA -0.518 54.352 54.840 0.049 0.000 0.804 169 L CB 1.117 43.260 42.059 0.140 0.000 1.146 169 L HN 0.220 nan 8.230 nan 0.000 0.451 170 L N 1.544 122.809 121.223 0.070 0.000 2.333 170 L HA 0.679 5.019 4.340 -0.000 0.000 0.280 170 L C 0.307 177.258 176.870 0.134 0.000 1.004 170 L CA -0.255 54.655 54.840 0.116 0.000 0.820 170 L CB 1.766 43.877 42.059 0.087 0.000 1.247 170 L HN 0.718 nan 8.230 nan 0.000 0.416 171 G N 0.880 109.770 108.800 0.151 0.000 3.140 171 G HA2 0.656 4.616 3.960 -0.000 0.000 0.271 171 G HA3 0.656 4.616 3.960 -0.000 0.000 0.271 171 G C -1.778 173.154 174.900 0.054 0.000 1.370 171 G CA -0.529 44.627 45.100 0.092 0.000 1.014 171 G HN 0.692 nan 8.290 nan 0.000 0.541 172 C N -0.262 119.015 119.300 -0.038 0.000 3.178 172 C HA 0.623 5.083 4.460 -0.000 0.000 0.428 172 C C -0.468 174.486 174.990 -0.060 0.000 0.967 172 C CA -0.504 58.511 59.018 -0.006 0.000 1.205 172 C CB 0.474 28.233 27.740 0.031 0.000 1.584 172 C HN 0.838 nan 8.230 nan 0.000 0.591 173 T N 7.158 121.701 114.554 -0.017 0.000 2.771 173 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 173 T C 0.472 175.172 174.700 0.001 0.000 0.954 173 T CA -0.312 61.787 62.100 -0.001 0.000 1.045 173 T CB 0.450 69.348 68.868 0.050 0.000 0.917 173 T HN 0.589 nan 8.240 nan 0.000 0.484 174 I N 4.100 124.655 120.570 -0.025 0.000 2.710 174 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 174 I C 0.683 176.774 176.117 -0.043 0.000 1.181 174 I CA 0.193 61.415 61.300 -0.131 0.000 1.430 174 I CB -0.125 37.564 38.000 -0.518 0.000 1.367 174 I HN 0.454 nan 8.210 nan 0.000 0.577 175 K N 6.618 126.994 120.400 -0.039 0.000 2.435 175 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 175 K C -2.453 174.149 176.600 0.004 0.000 0.954 175 K CA -1.643 54.653 56.287 0.014 0.000 0.820 175 K CB 1.591 34.114 32.500 0.038 0.000 1.292 175 K HN 0.276 nan 8.250 nan 0.000 0.436 176 P HA 0.151 nan 4.420 nan 0.000 0.270 176 P C 0.312 177.643 177.300 0.052 0.000 1.223 176 P CA -0.184 62.931 63.100 0.025 0.000 0.785 176 P CB 0.894 32.592 31.700 -0.003 0.000 0.923 177 K N 0.344 120.775 120.400 0.052 0.000 2.015 177 K HA -0.114 4.206 4.320 -0.000 0.000 0.216 177 K C 0.805 177.475 176.600 0.116 0.000 1.052 177 K CA 1.368 57.707 56.287 0.086 0.000 0.937 177 K CB -0.373 32.161 32.500 0.057 0.000 0.719 177 K HN 0.396 nan 8.250 nan 0.000 0.446 178 L N -2.246 118.980 121.223 0.007 0.000 2.301 178 L HA 0.429 4.769 4.340 -0.000 0.000 0.264 178 L C 0.884 177.469 176.870 -0.475 0.000 1.016 178 L CA -0.263 54.482 54.840 -0.159 0.000 0.821 178 L CB 2.144 44.134 42.059 -0.116 0.000 1.346 178 L HN 0.509 nan 8.230 nan 0.000 0.429 179 G N 0.727 108.784 108.800 -1.238 0.000 2.253 179 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.209 179 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.209 179 G C -0.101 174.603 174.900 -0.328 0.000 0.997 179 G CA -0.563 44.012 45.100 -0.875 0.000 0.640 179 G HN 0.310 nan 8.290 nan 0.000 0.496 180 L N 2.500 123.693 121.223 -0.049 0.000 2.371 180 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 180 L C 1.536 178.604 176.870 0.330 0.000 1.124 180 L CA 0.081 55.028 54.840 0.179 0.000 0.816 180 L CB 1.350 43.581 42.059 0.286 0.000 1.129 180 L HN 0.493 nan 8.230 nan 0.000 0.448 181 S N 1.822 117.661 115.700 0.233 0.000 2.614 181 S HA 0.284 4.754 4.470 -0.000 0.000 0.265 181 S C 1.077 175.803 174.600 0.209 0.000 1.303 181 S CA -0.152 58.175 58.200 0.210 0.000 1.000 181 S CB 1.573 64.841 63.200 0.114 0.000 0.935 181 S HN 0.706 nan 8.310 nan 0.000 0.551 182 A N 1.717 124.644 122.820 0.178 0.000 1.883 182 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 182 A C 2.132 179.769 177.584 0.089 0.000 1.186 182 A CA 2.167 54.343 52.037 0.232 0.000 0.624 182 A CB -1.152 18.065 19.000 0.361 0.000 0.822 182 A HN 0.968 nan 8.150 nan 0.000 0.444 183 K N 0.048 120.280 120.400 -0.280 0.000 2.026 183 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 183 K C 1.712 178.151 176.600 -0.269 0.000 1.048 183 K CA 1.926 57.764 56.287 -0.748 0.000 0.929 183 K CB -0.263 31.816 32.500 -0.700 0.000 0.713 183 K HN 0.434 nan 8.250 nan 0.000 0.439 184 N N -0.501 118.151 118.700 -0.080 0.000 2.244 184 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 184 N C 1.548 177.089 175.510 0.051 0.000 1.016 184 N CA 1.011 54.058 53.050 -0.005 0.000 0.866 184 N CB -0.355 38.148 38.487 0.028 0.000 0.980 184 N HN 0.251 nan 8.380 nan 0.000 0.430 185 Y N 1.327 121.632 120.300 0.008 0.000 2.097 185 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 185 Y C 2.464 178.373 175.900 0.014 0.000 1.152 185 Y CA 1.936 60.063 58.100 0.045 0.000 1.136 185 Y CB -0.658 37.858 38.460 0.093 0.000 0.975 185 Y HN 0.079 nan 8.280 nan 0.000 0.498 186 G N -0.703 108.198 108.800 0.169 0.000 2.422 186 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 186 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 186 G C 1.725 176.666 174.900 0.069 0.000 1.146 186 G CA 0.833 45.996 45.100 0.105 0.000 0.769 186 G HN 0.353 nan 8.290 nan 0.000 0.547 187 R N 0.602 121.117 120.500 0.024 0.000 2.080 187 R HA -0.016 4.324 4.340 -0.000 0.000 0.236 187 R C 2.792 179.130 176.300 0.063 0.000 1.137 187 R CA 1.732 57.866 56.100 0.057 0.000 0.943 187 R CB -0.473 29.831 30.300 0.006 0.000 0.846 187 R HN 0.251 nan 8.270 nan 0.000 0.431 188 A N 0.200 123.015 122.820 -0.009 0.000 1.972 188 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 188 A C 2.268 179.824 177.584 -0.046 0.000 1.169 188 A CA 1.498 53.504 52.037 -0.052 0.000 0.635 188 A CB -0.401 18.522 19.000 -0.129 0.000 0.810 188 A HN 0.254 nan 8.150 nan 0.000 0.446 189 V N -1.256 118.641 119.914 -0.029 0.000 2.270 189 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 189 V C 2.346 178.471 176.094 0.051 0.000 1.043 189 V CA 2.050 64.356 62.300 0.010 0.000 1.014 189 V CB -1.043 30.768 31.823 -0.020 0.000 0.645 189 V HN 0.735 nan 8.190 nan 0.000 0.447 190 Y N 1.630 121.919 120.300 -0.018 0.000 2.081 190 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 190 Y C 2.566 178.461 175.900 -0.008 0.000 1.163 190 Y CA 2.058 60.154 58.100 -0.007 0.000 1.135 190 Y CB -0.391 38.070 38.460 0.002 0.000 0.970 190 Y HN 0.277 nan 8.280 nan 0.000 0.498 191 E N -0.112 119.897 120.200 -0.319 0.000 2.153 191 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 191 E C 2.358 178.803 176.600 -0.259 0.000 0.988 191 E CA 1.366 57.529 56.400 -0.396 0.000 0.811 191 E CB -0.343 29.259 29.700 -0.164 0.000 0.746 191 E HN 0.516 nan 8.360 nan 0.000 0.466 192 S N 0.992 116.603 115.700 -0.149 0.000 2.357 192 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 192 S C 2.194 176.733 174.600 -0.101 0.000 1.031 192 S CA 0.518 58.660 58.200 -0.096 0.000 0.982 192 S CB -0.160 63.013 63.200 -0.045 0.000 0.853 192 S HN 0.159 nan 8.310 nan 0.000 0.458 193 L N 1.782 122.949 121.223 -0.092 0.000 2.083 193 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 193 L C 2.656 179.465 176.870 -0.101 0.000 1.083 193 L CA 1.339 56.136 54.840 -0.070 0.000 0.752 193 L CB -0.511 41.538 42.059 -0.016 0.000 0.899 193 L HN 0.379 nan 8.230 nan 0.000 0.433 194 R N 0.244 120.634 120.500 -0.184 0.000 2.280 194 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 194 R C 1.830 178.048 176.300 -0.136 0.000 1.043 194 R CA 1.145 57.139 56.100 -0.177 0.000 1.006 194 R CB -0.559 29.528 30.300 -0.356 0.000 0.885 194 R HN 0.238 nan 8.270 nan 0.000 0.467 195 G N -0.493 108.224 108.800 -0.138 0.000 2.777 195 G HA2 0.255 4.215 3.960 -0.000 0.000 0.211 195 G HA3 0.255 4.215 3.960 -0.000 0.000 0.211 195 G C 0.895 175.746 174.900 -0.081 0.000 1.149 195 G CA 0.273 45.308 45.100 -0.109 0.000 0.785 195 G HN 0.557 nan 8.290 nan 0.000 0.536 196 G N -0.718 108.038 108.800 -0.074 0.000 2.370 196 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.174 196 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.174 196 G C 0.249 175.110 174.900 -0.065 0.000 1.002 196 G CA -0.395 44.669 45.100 -0.061 0.000 0.730 196 G HN 0.305 nan 8.290 nan 0.000 0.497 197 L N 1.515 122.698 121.223 -0.067 0.000 2.397 197 L HA 0.326 4.666 4.340 -0.000 0.000 0.271 197 L C 1.086 177.885 176.870 -0.119 0.000 1.148 197 L CA -0.551 54.252 54.840 -0.061 0.000 0.825 197 L CB 0.609 42.650 42.059 -0.030 0.000 1.117 197 L HN 0.035 nan 8.230 nan 0.000 0.456 198 D N 1.744 122.029 120.400 -0.191 0.000 2.162 198 D HA 0.018 4.658 4.640 -0.000 0.000 0.203 198 D C -0.074 175.877 176.300 -0.581 0.000 0.967 198 D CA 1.548 55.281 54.000 -0.445 0.000 0.840 198 D CB 0.293 40.718 40.800 -0.625 0.000 0.972 198 D HN 0.151 nan 8.370 nan 0.000 0.482 199 F N -0.050 119.867 119.950 -0.055 0.000 2.588 199 F HA 0.305 4.832 4.527 -0.000 0.000 0.314 199 F C 0.672 176.323 175.800 -0.249 0.000 1.069 199 F CA -1.007 56.893 58.000 -0.167 0.000 0.931 199 F CB 1.859 40.714 39.000 -0.243 0.000 1.260 199 F HN -0.325 nan 8.300 nan 0.000 0.465 203 D N 1.153 121.690 120.400 0.228 0.000 2.382 203 D HA -0.015 4.625 4.640 -0.000 0.000 0.240 203 D C 1.536 177.838 176.300 0.003 0.000 1.146 203 D CA 0.033 54.099 54.000 0.110 0.000 0.897 203 D CB 1.080 41.958 40.800 0.130 0.000 1.197 203 D HN 0.403 nan 8.370 nan 0.000 0.432 204 E N 2.651 122.740 120.200 -0.186 0.000 2.171 204 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 204 E C 0.712 177.202 176.600 -0.183 0.000 0.997 204 E CA 1.329 57.490 56.400 -0.400 0.000 0.810 204 E CB -0.387 28.665 29.700 -1.080 0.000 0.738 204 E HN 0.517 nan 8.360 nan 0.000 0.467 205 N N 0.922 119.572 118.700 -0.083 0.000 2.336 205 N HA 0.003 4.743 4.740 -0.000 0.000 0.189 205 N C 0.083 175.627 175.510 0.056 0.000 1.113 205 N CA -0.059 52.982 53.050 -0.015 0.000 0.858 205 N CB 0.069 38.558 38.487 0.004 0.000 0.970 205 N HN -0.043 nan 8.380 nan 0.000 0.471 206 V N 1.978 121.942 119.914 0.083 0.000 2.397 206 V HA 0.149 4.269 4.120 -0.000 0.000 0.262 206 V C 0.324 176.462 176.094 0.073 0.000 1.047 206 V CA -0.054 62.317 62.300 0.117 0.000 1.003 206 V CB -0.487 31.424 31.823 0.148 0.000 1.037 206 V HN 0.324 nan 8.190 nan 0.000 0.480 207 N N 2.635 121.361 118.700 0.043 0.000 3.039 207 N HA 0.246 4.986 4.740 -0.000 0.000 0.188 207 N C -0.187 175.348 175.510 0.043 0.000 1.310 207 N CA -0.302 52.767 53.050 0.033 0.000 1.111 207 N CB 0.624 39.107 38.487 -0.007 0.000 1.311 207 N HN 0.507 nan 8.380 nan 0.000 0.490 208 S N 0.192 115.890 115.700 -0.003 0.000 2.668 208 S HA 0.457 4.926 4.470 -0.000 0.000 0.277 208 S C -1.856 172.665 174.600 -0.132 0.000 1.170 208 S CA -0.415 57.783 58.200 -0.002 0.000 0.994 208 S CB 1.252 64.569 63.200 0.195 0.000 1.051 208 S HN 0.260 nan 8.310 nan 0.000 0.484 209 Q N 3.300 122.905 119.800 -0.326 0.000 2.501 209 Q HA 0.474 4.814 4.340 -0.000 0.000 0.288 209 Q C -2.119 173.607 176.000 -0.455 0.000 1.051 209 Q CA -1.777 53.757 55.803 -0.447 0.000 0.788 209 Q CB 1.693 29.983 28.738 -0.746 0.000 1.469 209 Q HN 0.272 nan 8.270 nan 0.000 0.416 210 P HA -0.197 nan 4.420 nan 0.000 0.216 210 P C 0.638 177.887 177.300 -0.085 0.000 1.153 210 P CA 1.461 64.495 63.100 -0.110 0.000 0.858 210 P CB 0.019 31.727 31.700 0.013 0.000 0.789 211 F N -2.507 117.456 119.950 0.022 0.000 2.502 211 F HA 0.244 4.771 4.527 -0.000 0.000 0.298 211 F C 0.993 176.810 175.800 0.030 0.000 1.111 211 F CA 0.201 58.217 58.000 0.028 0.000 1.445 211 F CB -0.595 38.427 39.000 0.037 0.000 1.081 211 F HN -0.171 nan 8.300 nan 0.000 0.558 212 M N 1.355 120.716 119.600 -0.397 0.000 2.310 212 M HA 0.334 4.814 4.480 -0.000 0.000 0.242 212 M C -1.437 174.704 176.300 -0.264 0.000 1.000 212 M CA -0.535 54.650 55.300 -0.193 0.000 0.970 212 M CB 1.031 33.620 32.600 -0.018 0.000 2.191 212 M HN -0.198 nan 8.290 nan 0.000 0.470 213 R N 3.864 124.261 120.500 -0.172 0.000 2.441 213 R HA 0.233 4.573 4.340 -0.000 0.000 0.284 213 R C 1.101 177.284 176.300 -0.194 0.000 1.070 213 R CA -0.177 55.808 56.100 -0.191 0.000 1.047 213 R CB 0.566 30.724 30.300 -0.238 0.000 1.016 213 R HN 0.951 nan 8.270 nan 0.000 0.477 214 W N 4.290 125.466 121.300 -0.207 0.000 2.338 214 W HA -0.177 4.483 4.660 0.000 0.000 0.304 214 W C 1.115 177.410 176.519 -0.372 0.000 1.212 214 W CA 0.754 57.937 57.345 -0.270 0.000 1.264 214 W CB -0.456 28.773 29.460 -0.385 0.000 1.142 214 W HN 0.555 nan 8.180 nan 0.000 0.512 215 R N 0.987 120.632 120.500 -1.425 0.000 2.092 215 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 215 R C 1.889 177.894 176.300 -0.492 0.000 1.119 215 R CA 1.933 57.273 56.100 -1.267 0.000 0.970 215 R CB -0.361 29.004 30.300 -1.558 0.000 0.864 215 R HN -0.005 nan 8.270 nan 0.000 0.440 216 D N 0.045 120.218 120.400 -0.378 0.000 2.104 216 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 216 D C 1.852 178.158 176.300 0.011 0.000 0.994 216 D CA 1.190 55.081 54.000 -0.182 0.000 0.830 216 D CB -0.244 40.519 40.800 -0.062 0.000 0.959 216 D HN 0.244 nan 8.370 nan 0.000 0.452 217 R N -0.237 120.324 120.500 0.102 0.000 2.080 217 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 217 R C 2.334 178.825 176.300 0.318 0.000 1.137 217 R CA 1.160 57.399 56.100 0.232 0.000 0.943 217 R CB -0.392 30.007 30.300 0.165 0.000 0.846 217 R HN 0.029 nan 8.270 nan 0.000 0.431 218 F N 0.817 120.797 119.950 0.050 0.000 2.120 218 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 218 F C 2.163 177.972 175.800 0.016 0.000 1.095 218 F CA 1.063 59.112 58.000 0.081 0.000 1.249 218 F CB -0.842 38.261 39.000 0.172 0.000 0.995 218 F HN 0.063 nan 8.300 nan 0.000 0.480 219 L N -1.494 119.799 121.223 0.118 0.000 2.027 219 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 219 L C 2.319 179.161 176.870 -0.046 0.000 1.074 219 L CA 1.551 56.363 54.840 -0.048 0.000 0.745 219 L CB -0.952 40.955 42.059 -0.253 0.000 0.898 219 L HN -0.048 nan 8.230 nan 0.000 0.433 220 F N -1.484 118.499 119.950 0.055 0.000 2.186 220 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 220 F C 2.395 178.206 175.800 0.019 0.000 1.090 220 F CA 0.949 58.973 58.000 0.039 0.000 1.307 220 F CB -1.030 38.000 39.000 0.050 0.000 1.019 220 F HN -0.181 nan 8.300 nan 0.000 0.489 221 V N -0.220 119.800 119.914 0.176 0.000 2.358 221 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 221 V C 2.589 178.659 176.094 -0.040 0.000 1.047 221 V CA 1.615 63.914 62.300 -0.001 0.000 1.035 221 V CB -1.295 30.422 31.823 -0.176 0.000 0.658 221 V HN 0.337 nan 8.190 nan 0.000 0.452 222 A N -0.534 122.274 122.820 -0.020 0.000 1.883 222 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 222 A C 2.288 179.847 177.584 -0.041 0.000 1.186 222 A CA 2.186 54.165 52.037 -0.095 0.000 0.624 222 A CB -0.599 18.430 19.000 0.049 0.000 0.822 222 A HN 0.600 nan 8.150 nan 0.000 0.444 223 E N -0.355 119.902 120.200 0.095 0.000 2.085 223 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 223 E C 2.205 178.856 176.600 0.085 0.000 0.994 223 E CA 1.140 57.622 56.400 0.137 0.000 0.801 223 E CB -0.237 29.555 29.700 0.153 0.000 0.743 223 E HN 0.567 nan 8.360 nan 0.000 0.453 224 A N 0.927 123.788 122.820 0.068 0.000 1.898 224 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 224 A C 2.145 179.781 177.584 0.087 0.000 1.181 224 A CA 1.163 53.256 52.037 0.094 0.000 0.620 224 A CB -0.568 18.503 19.000 0.117 0.000 0.819 224 A HN 0.281 nan 8.150 nan 0.000 0.442 225 I N -1.711 118.835 120.570 -0.041 0.000 2.163 225 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 225 I C 2.329 178.411 176.117 -0.058 0.000 1.085 225 I CA 1.540 62.772 61.300 -0.113 0.000 1.347 225 I CB -0.440 37.368 38.000 -0.318 0.000 1.044 225 I HN 0.385 nan 8.210 nan 0.000 0.408 226 Y N 0.654 120.997 120.300 0.072 0.000 2.314 226 Y HA -0.158 4.392 4.550 -0.000 0.000 0.293 226 Y C 2.500 178.430 175.900 0.051 0.000 1.129 226 Y CA 0.919 59.051 58.100 0.054 0.000 1.201 226 Y CB -0.635 37.849 38.460 0.039 0.000 0.999 226 Y HN 0.109 nan 8.280 nan 0.000 0.541 227 K N 0.262 120.768 120.400 0.177 0.000 2.025 227 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 227 K C 2.329 179.052 176.600 0.205 0.000 1.049 227 K CA 1.100 57.450 56.287 0.106 0.000 0.933 227 K CB -0.242 32.197 32.500 -0.100 0.000 0.714 227 K HN 0.193 nan 8.250 nan 0.000 0.438 228 A N 1.167 124.155 122.820 0.280 0.000 1.933 228 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 228 A C 2.093 179.755 177.584 0.130 0.000 1.175 228 A CA 1.761 53.939 52.037 0.235 0.000 0.628 228 A CB -0.647 18.451 19.000 0.163 0.000 0.814 228 A HN 0.571 nan 8.150 nan 0.000 0.444 229 Q N -0.667 119.207 119.800 0.123 0.000 2.084 229 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 229 Q C 2.177 178.235 176.000 0.096 0.000 0.978 229 Q CA 1.567 57.431 55.803 0.101 0.000 0.844 229 Q CB -0.340 28.481 28.738 0.139 0.000 0.898 229 Q HN 0.608 nan 8.270 nan 0.000 0.426 230 A N 0.520 123.408 122.820 0.113 0.000 1.969 230 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 230 A C 1.851 179.480 177.584 0.074 0.000 1.169 230 A CA 1.600 53.687 52.037 0.084 0.000 0.635 230 A CB -0.549 18.498 19.000 0.078 0.000 0.810 230 A HN 0.597 nan 8.150 nan 0.000 0.445 231 E N -0.524 119.733 120.200 0.095 0.000 2.072 231 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 231 E C 1.994 178.629 176.600 0.059 0.000 0.982 231 E CA 1.665 58.119 56.400 0.090 0.000 0.803 231 E CB -0.006 29.781 29.700 0.144 0.000 0.755 231 E HN 0.730 nan 8.360 nan 0.000 0.453 232 T N -4.003 110.581 114.554 0.050 0.000 3.037 232 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 232 T C 1.537 176.251 174.700 0.023 0.000 1.073 232 T CA 0.558 62.674 62.100 0.026 0.000 1.091 232 T CB 0.546 69.420 68.868 0.009 0.000 0.935 232 T HN 0.297 nan 8.240 nan 0.000 0.488 233 G N 1.306 110.124 108.800 0.031 0.000 2.155 233 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 233 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 233 G C -0.264 174.647 174.900 0.018 0.000 0.983 233 G CA 0.285 45.402 45.100 0.027 0.000 0.676 233 G HN 0.674 nan 8.290 nan 0.000 0.528 234 E N -0.536 119.668 120.200 0.008 0.000 2.195 234 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 234 E C 0.336 176.926 176.600 -0.016 0.000 0.923 234 E CA -1.066 55.326 56.400 -0.014 0.000 0.790 234 E CB 2.401 32.079 29.700 -0.037 0.000 1.155 234 E HN 0.065 nan 8.360 nan 0.000 0.402 235 V N 3.884 123.780 119.914 -0.029 0.000 2.599 235 V HA -0.027 4.093 4.120 -0.000 0.000 0.300 235 V C 0.258 176.305 176.094 -0.078 0.000 1.034 235 V CA 0.543 62.827 62.300 -0.026 0.000 1.115 235 V CB -0.058 31.749 31.823 -0.028 0.000 0.934 235 V HN 0.516 nan 8.190 nan 0.000 0.485 236 K N 3.190 123.567 120.400 -0.037 0.000 2.340 236 K HA 0.833 5.153 4.320 -0.000 0.000 0.244 236 K C 0.014 176.623 176.600 0.015 0.000 0.973 236 K CA -0.416 55.832 56.287 -0.064 0.000 0.828 236 K CB 2.485 34.970 32.500 -0.023 0.000 1.226 236 K HN 0.839 nan 8.250 nan 0.000 0.437 237 G N 0.198 109.057 108.800 0.099 0.000 2.684 237 G HA2 0.399 4.359 3.960 -0.000 0.000 0.290 237 G HA3 0.399 4.359 3.960 -0.000 0.000 0.290 237 G C -1.929 173.172 174.900 0.336 0.000 1.425 237 G CA -0.280 44.996 45.100 0.293 0.000 0.822 237 G HN 0.558 nan 8.290 nan 0.000 0.482 238 H N 0.284 119.428 119.070 0.122 0.000 3.096 238 H HA 0.287 4.843 4.556 -0.000 0.000 0.335 238 H C -1.149 174.191 175.328 0.020 0.000 0.990 238 H CA -0.573 55.471 56.048 -0.007 0.000 1.393 238 H CB 1.226 30.978 29.762 -0.018 0.000 1.742 238 H HN 0.373 nan 8.280 nan 0.000 0.501 239 Y N 5.599 125.648 120.300 -0.419 0.000 2.730 239 Y HA 0.080 4.630 4.550 -0.000 0.000 0.357 239 Y C 0.725 176.500 175.900 -0.208 0.000 1.167 239 Y CA -0.409 57.500 58.100 -0.318 0.000 1.579 239 Y CB -0.701 37.525 38.460 -0.390 0.000 1.262 239 Y HN 0.333 nan 8.280 nan 0.000 0.510 240 L N 3.718 124.952 121.223 0.018 0.000 2.319 240 L HA 0.176 4.516 4.340 -0.000 0.000 0.280 240 L C 0.696 177.559 176.870 -0.013 0.000 1.099 240 L CA -0.014 54.742 54.840 -0.140 0.000 0.828 240 L CB 0.439 42.014 42.059 -0.807 0.000 1.150 240 L HN 0.602 nan 8.230 nan 0.000 0.442 241 N N 1.845 120.628 118.700 0.138 0.000 2.420 241 N HA 0.203 4.943 4.740 -0.000 0.000 0.262 241 N C 0.538 176.184 175.510 0.227 0.000 1.144 241 N CA -0.106 53.049 53.050 0.175 0.000 0.952 241 N CB 1.079 39.657 38.487 0.151 0.000 1.081 241 N HN 0.778 nan 8.380 nan 0.000 0.480 242 A N 2.682 125.592 122.820 0.149 0.000 2.308 242 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 242 A C 0.641 178.241 177.584 0.027 0.000 1.216 242 A CA -0.038 52.032 52.037 0.054 0.000 0.864 242 A CB 0.046 19.047 19.000 0.003 0.000 0.902 242 A HN 0.594 nan 8.150 nan 0.000 0.499 243 T N 1.872 116.498 114.554 0.120 0.000 2.866 243 T HA 0.429 4.779 4.350 -0.000 0.000 0.293 243 T C 0.228 174.921 174.700 -0.012 0.000 1.005 243 T CA 0.943 63.108 62.100 0.107 0.000 1.162 243 T CB 0.525 69.395 68.868 0.002 0.000 0.968 243 T HN 0.735 nan 8.240 nan 0.000 0.530 244 A N 2.572 125.380 122.820 -0.021 0.000 2.568 244 A HA 0.817 5.137 4.320 -0.000 0.000 0.291 244 A C 1.310 178.863 177.584 -0.052 0.000 1.159 244 A CA -0.299 51.691 52.037 -0.078 0.000 0.679 244 A CB 0.580 19.486 19.000 -0.156 0.000 1.285 244 A HN 0.740 nan 8.150 nan 0.000 0.428 245 G N -0.708 108.056 108.800 -0.060 0.000 2.421 245 G HA2 0.323 4.283 3.960 -0.000 0.000 0.217 245 G HA3 0.323 4.283 3.960 -0.000 0.000 0.217 245 G C 0.710 175.586 174.900 -0.040 0.000 1.143 245 G CA 1.873 46.947 45.100 -0.043 0.000 0.784 245 G HN 1.630 nan 8.290 nan 0.000 0.541 246 T N -4.127 110.395 114.554 -0.054 0.000 2.906 246 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 246 T C 0.910 175.568 174.700 -0.070 0.000 1.075 246 T CA -0.264 61.805 62.100 -0.051 0.000 1.005 246 T CB 1.427 70.266 68.868 -0.048 0.000 1.136 246 T HN -0.056 nan 8.240 nan 0.000 0.498 247 C N 0.760 120.023 119.300 -0.063 0.000 2.413 247 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 247 C C 2.627 177.550 174.990 -0.112 0.000 1.265 247 C CA 0.903 59.870 59.018 -0.085 0.000 1.752 247 C CB -1.352 26.349 27.740 -0.065 0.000 1.998 247 C HN 1.015 nan 8.230 nan 0.000 0.489 248 E N 0.937 121.082 120.200 -0.092 0.000 2.085 248 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 248 E C 2.222 178.743 176.600 -0.133 0.000 0.994 248 E CA 1.052 57.395 56.400 -0.096 0.000 0.801 248 E CB -0.301 29.361 29.700 -0.063 0.000 0.743 248 E HN 0.533 nan 8.360 nan 0.000 0.453 249 E N 0.111 120.227 120.200 -0.141 0.000 2.072 249 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 249 E C 2.034 178.445 176.600 -0.315 0.000 0.985 249 E CA 0.775 57.049 56.400 -0.210 0.000 0.801 249 E CB -0.295 29.298 29.700 -0.179 0.000 0.750 249 E HN 0.323 nan 8.360 nan 0.000 0.452 250 M N -0.161 119.291 119.600 -0.246 0.000 2.082 250 M HA -0.217 4.263 4.480 -0.000 0.000 0.258 250 M C 1.973 178.089 176.300 -0.307 0.000 1.069 250 M CA 1.483 56.630 55.300 -0.255 0.000 1.102 250 M CB -0.015 32.470 32.600 -0.192 0.000 1.336 250 M HN 0.038 nan 8.290 nan 0.000 0.404 251 M N 0.058 119.481 119.600 -0.294 0.000 2.159 251 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 251 M C 1.967 178.066 176.300 -0.335 0.000 1.063 251 M CA 1.740 56.820 55.300 -0.367 0.000 1.110 251 M CB -1.232 31.188 32.600 -0.300 0.000 1.374 251 M HN 0.266 nan 8.290 nan 0.000 0.411 252 K N -0.215 120.023 120.400 -0.271 0.000 2.063 252 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 252 K C 2.154 178.578 176.600 -0.292 0.000 1.048 252 K CA 1.343 57.509 56.287 -0.202 0.000 0.928 252 K CB -0.035 32.384 32.500 -0.134 0.000 0.713 252 K HN 0.277 nan 8.250 nan 0.000 0.442 253 R N -0.104 120.037 120.500 -0.598 0.000 2.075 253 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 253 R C 2.339 178.614 176.300 -0.042 0.000 1.126 253 R CA 1.227 56.923 56.100 -0.674 0.000 0.963 253 R CB -0.282 29.508 30.300 -0.849 0.000 0.858 253 R HN 0.171 nan 8.270 nan 0.000 0.435 254 A N 1.062 123.800 122.820 -0.137 0.000 1.902 254 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 254 A C 1.380 178.989 177.584 0.042 0.000 1.181 254 A CA 0.792 52.788 52.037 -0.067 0.000 0.623 254 A CB -0.458 18.339 19.000 -0.339 0.000 0.818 254 A HN 0.057 nan 8.150 nan 0.000 0.443 258 K N 0.730 121.264 120.400 0.222 0.000 2.044 258 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 258 K C 1.453 178.150 176.600 0.161 0.000 1.049 258 K CA 2.138 58.540 56.287 0.192 0.000 0.927 258 K CB -0.195 32.446 32.500 0.235 0.000 0.713 258 K HN 0.605 nan 8.250 nan 0.000 0.443 259 E N 0.205 120.507 120.200 0.169 0.000 2.347 259 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 259 E C 1.745 178.429 176.600 0.141 0.000 1.008 259 E CA 0.491 56.974 56.400 0.138 0.000 0.852 259 E CB 0.098 29.874 29.700 0.127 0.000 0.783 259 E HN 0.340 nan 8.360 nan 0.000 0.505 260 L N -0.755 120.573 121.223 0.175 0.000 2.558 260 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 260 L C 1.466 178.480 176.870 0.241 0.000 1.128 260 L CA 0.333 55.292 54.840 0.198 0.000 0.868 260 L CB 0.104 42.286 42.059 0.206 0.000 1.006 260 L HN 0.250 nan 8.230 nan 0.000 0.454 261 G N 0.711 109.627 108.800 0.194 0.000 2.155 261 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 261 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 261 G C 0.461 175.497 174.900 0.227 0.000 0.983 261 G CA 0.362 45.581 45.100 0.197 0.000 0.676 261 G HN 0.275 nan 8.290 nan 0.000 0.528 262 V N -2.088 117.929 119.914 0.172 0.000 2.924 262 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 262 V C 0.121 176.266 176.094 0.085 0.000 1.073 262 V CA -0.712 61.638 62.300 0.083 0.000 1.098 262 V CB 1.030 32.853 31.823 -0.001 0.000 1.000 262 V HN 0.077 nan 8.190 nan 0.000 0.484 263 P HA 0.226 nan 4.420 nan 0.000 0.224 263 P C 0.168 177.501 177.300 0.055 0.000 1.157 263 P CA 0.832 63.981 63.100 0.082 0.000 0.799 263 P CB 0.521 32.298 31.700 0.128 0.000 0.809 264 I N -0.249 120.356 120.570 0.057 0.000 2.692 264 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 264 I C -0.958 175.159 176.117 0.000 0.000 1.200 264 I CA -1.620 59.679 61.300 -0.001 0.000 1.036 264 I CB 2.319 40.288 38.000 -0.052 0.000 1.258 264 I HN -0.236 nan 8.210 nan 0.000 0.421 265 I N 4.602 125.154 120.570 -0.030 0.000 3.170 265 I HA 0.701 4.871 4.170 -0.000 0.000 0.312 265 I C -0.895 175.210 176.117 -0.019 0.000 1.085 265 I CA -0.955 60.339 61.300 -0.010 0.000 0.999 265 I CB 2.152 40.165 38.000 0.022 0.000 1.233 265 I HN 0.728 nan 8.210 nan 0.000 0.467 266 M N 1.585 121.217 119.600 0.053 0.000 2.658 266 M HA 0.636 5.116 4.480 -0.000 0.000 0.295 266 M C -1.665 174.738 176.300 0.172 0.000 1.248 266 M CA -0.540 54.825 55.300 0.110 0.000 0.843 266 M CB 2.312 35.036 32.600 0.207 0.000 1.749 266 M HN 0.812 nan 8.290 nan 0.000 0.464 267 H N -0.126 118.968 119.070 0.040 0.000 2.954 267 H HA 0.439 4.995 4.556 -0.000 0.000 0.361 267 H C -2.011 173.355 175.328 0.063 0.000 1.122 267 H CA -0.514 55.549 56.048 0.025 0.000 1.217 267 H CB 1.722 31.482 29.762 -0.003 0.000 1.776 267 H HN 0.770 nan 8.280 nan 0.000 0.533 268 D N 5.160 125.300 120.400 -0.433 0.000 2.422 268 D HA -0.003 4.637 4.640 -0.000 0.000 0.227 268 D C 0.779 176.749 176.300 -0.550 0.000 1.190 268 D CA -0.185 53.626 54.000 -0.315 0.000 0.905 268 D CB 0.009 40.663 40.800 -0.243 0.000 1.034 268 D HN 0.636 nan 8.370 nan 0.000 0.507 269 Y N 1.084 121.106 120.300 -0.462 0.000 2.421 269 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 269 Y C 1.288 176.899 175.900 -0.481 0.000 1.136 269 Y CA 0.729 58.582 58.100 -0.411 0.000 1.255 269 Y CB -0.412 37.897 38.460 -0.252 0.000 0.991 269 Y HN 0.228 nan 8.280 nan 0.000 0.552 270 L N 0.321 121.027 121.223 -0.862 0.000 2.202 270 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 270 L C 2.611 179.225 176.870 -0.425 0.000 1.083 270 L CA 1.353 55.719 54.840 -0.791 0.000 0.790 270 L CB -0.671 40.953 42.059 -0.726 0.000 0.942 270 L HN 0.387 nan 8.230 nan 0.000 0.452 271 T N -3.445 110.914 114.554 -0.325 0.000 2.942 271 T HA -0.005 4.345 4.350 -0.000 0.000 0.265 271 T C 1.879 176.467 174.700 -0.186 0.000 1.062 271 T CA 0.842 62.814 62.100 -0.213 0.000 1.139 271 T CB -0.498 68.270 68.868 -0.166 0.000 0.883 271 T HN 0.306 nan 8.240 nan 0.000 0.468 272 G N 1.342 109.998 108.800 -0.239 0.000 2.395 272 G HA2 0.441 4.401 3.960 -0.000 0.000 0.214 272 G HA3 0.441 4.401 3.960 -0.000 0.000 0.214 272 G C 0.848 175.720 174.900 -0.046 0.000 1.177 272 G CA 0.221 45.258 45.100 -0.106 0.000 0.794 272 G HN 1.238 nan 8.290 nan 0.000 0.532 273 G N -1.953 106.766 108.800 -0.135 0.000 2.539 273 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 273 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 273 G C 0.097 174.955 174.900 -0.070 0.000 1.258 273 G CA -0.200 44.811 45.100 -0.148 0.000 0.846 273 G HN 0.071 nan 8.290 nan 0.000 0.647 274 F N 0.622 120.571 119.950 -0.000 0.000 2.171 274 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 274 F C 3.089 178.908 175.800 0.033 0.000 1.090 274 F CA 2.320 60.330 58.000 0.016 0.000 1.293 274 F CB -0.492 38.460 39.000 -0.079 0.000 1.013 274 F HN 0.553 nan 8.300 nan 0.000 0.486 275 T N -0.235 114.436 114.554 0.195 0.000 2.737 275 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 275 T C 2.337 177.078 174.700 0.069 0.000 1.038 275 T CA 1.370 63.538 62.100 0.114 0.000 1.144 275 T CB -0.712 68.204 68.868 0.080 0.000 0.866 275 T HN 0.270 nan 8.240 nan 0.000 0.434 276 A N 2.180 125.033 122.820 0.055 0.000 1.883 276 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 276 A C 2.269 179.813 177.584 -0.067 0.000 1.186 276 A CA 1.796 53.830 52.037 -0.005 0.000 0.624 276 A CB -0.892 18.125 19.000 0.029 0.000 0.822 276 A HN 0.545 nan 8.150 nan 0.000 0.444 277 N N -0.626 118.104 118.700 0.050 0.000 2.084 277 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 277 N C 1.675 177.193 175.510 0.015 0.000 1.030 277 N CA 2.113 55.182 53.050 0.033 0.000 0.849 277 N CB -0.206 38.434 38.487 0.256 0.000 1.012 277 N HN 0.463 nan 8.380 nan 0.000 0.423 278 T N 0.139 114.740 114.554 0.077 0.000 2.708 278 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 278 T C 2.141 176.852 174.700 0.018 0.000 1.037 278 T CA 1.302 63.441 62.100 0.064 0.000 1.146 278 T CB -0.403 68.522 68.868 0.096 0.000 0.865 278 T HN 0.197 nan 8.240 nan 0.000 0.435 279 S N 1.240 116.940 115.700 0.001 0.000 2.365 279 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 279 S C 1.936 176.528 174.600 -0.013 0.000 1.039 279 S CA 1.024 59.217 58.200 -0.011 0.000 1.033 279 S CB -0.535 62.644 63.200 -0.034 0.000 0.887 279 S HN 0.261 nan 8.310 nan 0.000 0.447 280 L N 1.439 122.614 121.223 -0.080 0.000 2.093 280 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 280 L C 2.328 179.199 176.870 0.001 0.000 1.085 280 L CA 1.725 56.514 54.840 -0.085 0.000 0.755 280 L CB -0.975 40.926 42.059 -0.262 0.000 0.904 280 L HN 0.249 nan 8.230 nan 0.000 0.435 281 A N -0.326 122.479 122.820 -0.025 0.000 1.902 281 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 281 A C 2.260 179.828 177.584 -0.026 0.000 1.181 281 A CA 2.037 54.057 52.037 -0.029 0.000 0.623 281 A CB -0.835 18.144 19.000 -0.034 0.000 0.818 281 A HN 0.478 nan 8.150 nan 0.000 0.443 282 I N -2.069 118.500 120.570 -0.002 0.000 2.226 282 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 282 I C 2.458 178.579 176.117 0.008 0.000 1.100 282 I CA 1.764 63.059 61.300 -0.007 0.000 1.374 282 I CB -0.399 37.604 38.000 0.006 0.000 1.057 282 I HN 0.545 nan 8.210 nan 0.000 0.413 283 Y N 0.937 121.206 120.300 -0.053 0.000 2.181 283 Y HA -0.326 4.224 4.550 -0.000 0.000 0.288 283 Y C 2.732 178.615 175.900 -0.028 0.000 1.146 283 Y CA 1.673 59.750 58.100 -0.038 0.000 1.164 283 Y CB -0.412 38.023 38.460 -0.042 0.000 0.982 283 Y HN 0.183 nan 8.280 nan 0.000 0.515 284 C N 0.216 119.564 119.300 0.079 0.000 2.425 284 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 284 C C 2.745 177.686 174.990 -0.083 0.000 1.280 284 C CA 1.416 60.449 59.018 0.024 0.000 1.744 284 C CB -1.236 26.537 27.740 0.054 0.000 1.989 284 C HN 0.578 nan 8.230 nan 0.000 0.491 285 R N 1.857 122.262 120.500 -0.159 0.000 2.083 285 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 285 R C 1.537 177.753 176.300 -0.140 0.000 1.137 285 R CA 2.041 58.012 56.100 -0.215 0.000 0.951 285 R CB -0.923 29.269 30.300 -0.179 0.000 0.851 285 R HN 0.429 nan 8.270 nan 0.000 0.434 286 D N -0.351 119.949 120.400 -0.167 0.000 2.312 286 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 286 D C 0.425 176.602 176.300 -0.206 0.000 0.964 286 D CA 0.852 54.748 54.000 -0.173 0.000 0.877 286 D CB 0.025 40.718 40.800 -0.179 0.000 0.924 286 D HN 0.383 nan 8.370 nan 0.000 0.515 287 N N -0.849 117.695 118.700 -0.259 0.000 2.159 287 N HA 0.109 4.849 4.740 -0.000 0.000 0.217 287 N C 0.855 176.333 175.510 -0.054 0.000 1.223 287 N CA 0.374 53.292 53.050 -0.220 0.000 0.896 287 N CB 1.977 40.191 38.487 -0.454 0.000 1.064 287 N HN 0.054 nan 8.380 nan 0.000 0.518 288 G N 1.801 110.626 108.800 0.042 0.000 2.198 288 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 288 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 288 G C -0.203 174.762 174.900 0.109 0.000 1.042 288 G CA 0.053 45.241 45.100 0.147 0.000 0.791 288 G HN 0.226 nan 8.290 nan 0.000 0.502 289 L N -0.089 121.239 121.223 0.175 0.000 2.307 289 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 289 L C 1.190 178.169 176.870 0.182 0.000 1.051 289 L CA -1.013 53.904 54.840 0.128 0.000 0.804 289 L CB 1.208 43.344 42.059 0.128 0.000 1.197 289 L HN 0.090 nan 8.230 nan 0.000 0.431 290 L N 3.674 124.912 121.223 0.025 0.000 2.439 290 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 290 L C -0.396 176.425 176.870 -0.081 0.000 1.179 290 L CA -0.227 54.607 54.840 -0.010 0.000 0.828 290 L CB 0.961 42.931 42.059 -0.150 0.000 1.106 290 L HN 0.398 nan 8.230 nan 0.000 0.467 291 L N 2.894 124.037 121.223 -0.132 0.000 2.345 291 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 291 L C -0.554 176.140 176.870 -0.293 0.000 0.999 291 L CA -0.241 54.504 54.840 -0.159 0.000 0.849 291 L CB 1.045 43.057 42.059 -0.079 0.000 1.220 291 L HN 0.455 nan 8.230 nan 0.000 0.422 292 H N 5.411 124.191 119.070 -0.483 0.000 2.620 292 H HA 0.528 5.084 4.556 -0.000 0.000 0.313 292 H C -0.788 174.417 175.328 -0.204 0.000 1.075 292 H CA -0.455 55.264 56.048 -0.550 0.000 1.397 292 H CB 0.715 29.836 29.762 -1.067 0.000 1.446 292 H HN 0.509 nan 8.280 nan 0.000 0.493 293 I N 5.881 126.102 120.570 -0.581 0.000 2.321 293 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 293 I C 0.249 176.201 176.117 -0.275 0.000 0.998 293 I CA -0.367 60.744 61.300 -0.315 0.000 1.227 293 I CB 0.766 38.567 38.000 -0.333 0.000 1.368 293 I HN 0.721 nan 8.210 nan 0.000 0.466 294 H N 7.521 126.511 119.070 -0.133 0.000 2.473 294 H HA 0.314 4.870 4.556 -0.000 0.000 0.327 294 H C 0.321 175.615 175.328 -0.056 0.000 1.105 294 H CA -0.434 55.502 56.048 -0.187 0.000 1.280 294 H CB 1.408 31.088 29.762 -0.136 0.000 1.450 294 H HN 0.573 nan 8.280 nan 0.000 0.492 295 R N 3.015 123.339 120.500 -0.294 0.000 2.702 295 R HA 0.433 4.773 4.340 -0.000 0.000 0.314 295 R C 0.124 176.448 176.300 0.041 0.000 1.152 295 R CA -0.489 55.615 56.100 0.007 0.000 1.097 295 R CB 0.001 30.269 30.300 -0.053 0.000 1.343 295 R HN 0.364 nan 8.270 nan 0.000 0.575 296 A N 1.479 124.440 122.820 0.235 0.000 2.584 296 A HA 0.041 4.361 4.320 -0.000 0.000 0.239 296 A C 0.993 178.584 177.584 0.011 0.000 1.043 296 A CA 0.881 53.024 52.037 0.177 0.000 0.756 296 A CB -0.141 18.916 19.000 0.094 0.000 0.963 296 A HN 0.860 nan 8.150 nan 0.000 0.511 297 M N 0.239 119.835 119.600 -0.006 0.000 2.995 297 M HA -0.305 4.175 4.480 -0.000 0.000 0.207 297 M C 1.107 177.354 176.300 -0.089 0.000 0.593 297 M CA 1.882 57.137 55.300 -0.075 0.000 0.791 297 M CB -2.003 30.533 32.600 -0.107 0.000 2.827 297 M HN 1.285 nan 8.290 nan 0.000 0.293 298 H N -0.747 118.261 119.070 -0.104 0.000 2.352 298 H HA 0.159 4.715 4.556 -0.000 0.000 0.299 298 H C 1.709 177.005 175.328 -0.053 0.000 1.097 298 H CA 2.128 58.140 56.048 -0.060 0.000 1.311 298 H CB -0.555 29.197 29.762 -0.016 0.000 1.377 298 H HN 0.494 nan 8.280 nan 0.000 0.504 299 A N 1.090 123.363 122.820 -0.913 0.000 2.121 299 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 299 A C 2.468 179.894 177.584 -0.263 0.000 1.154 299 A CA 1.042 52.703 52.037 -0.627 0.000 0.679 299 A CB -0.671 17.953 19.000 -0.628 0.000 0.795 299 A HN 0.370 nan 8.150 nan 0.000 0.458 300 V N -0.252 119.547 119.914 -0.192 0.000 2.515 300 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 300 V C 2.219 178.281 176.094 -0.053 0.000 1.058 300 V CA 2.050 64.291 62.300 -0.098 0.000 1.064 300 V CB -0.498 31.278 31.823 -0.079 0.000 0.675 300 V HN 0.616 nan 8.190 nan 0.000 0.461 301 I N 0.652 121.191 120.570 -0.053 0.000 2.731 301 I HA -0.025 4.145 4.170 -0.000 0.000 0.260 301 I C 1.711 177.834 176.117 0.010 0.000 1.138 301 I CA 1.182 62.477 61.300 -0.008 0.000 1.461 301 I CB -0.082 37.924 38.000 0.011 0.000 1.128 301 I HN 0.462 nan 8.210 nan 0.000 0.438 302 D N -0.514 119.878 120.400 -0.014 0.000 2.433 302 D HA -0.027 4.613 4.640 -0.000 0.000 0.211 302 D C 1.817 178.099 176.300 -0.030 0.000 1.114 302 D CA -0.055 53.945 54.000 0.001 0.000 0.837 302 D CB 0.029 40.863 40.800 0.056 0.000 0.984 302 D HN -0.064 nan 8.370 nan 0.000 0.505 303 R N 0.218 120.693 120.500 -0.042 0.000 2.075 303 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 303 R C 0.440 176.754 176.300 0.023 0.000 1.114 303 R CA 1.081 57.161 56.100 -0.034 0.000 0.972 303 R CB -0.126 30.134 30.300 -0.065 0.000 0.869 303 R HN 0.033 nan 8.270 nan 0.000 0.437 304 Q N 0.489 120.319 119.800 0.050 0.000 2.261 304 Q HA 0.084 4.424 4.340 -0.000 0.000 0.252 304 Q C 0.319 176.386 176.000 0.112 0.000 0.915 304 Q CA 0.065 55.916 55.803 0.080 0.000 0.915 304 Q CB 1.406 30.199 28.738 0.092 0.000 1.204 304 Q HN 0.227 nan 8.270 nan 0.000 0.421 305 R N 2.252 122.817 120.500 0.108 0.000 2.115 305 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 305 R C 1.290 177.662 176.300 0.119 0.000 1.111 305 R CA 1.643 57.816 56.100 0.121 0.000 0.976 305 R CB 0.291 30.651 30.300 0.101 0.000 0.870 305 R HN 0.646 nan 8.270 nan 0.000 0.445 306 N N -1.117 117.657 118.700 0.123 0.000 2.415 306 N HA -0.103 4.637 4.740 -0.000 0.000 0.176 306 N C -0.270 175.360 175.510 0.200 0.000 1.042 306 N CA 0.797 53.926 53.050 0.131 0.000 0.902 306 N CB 0.038 38.590 38.487 0.108 0.000 0.986 306 N HN 0.266 nan 8.380 nan 0.000 0.447 307 H N -1.500 117.637 119.070 0.111 0.000 2.954 307 H HA 0.592 5.148 4.556 -0.000 0.000 0.361 307 H C 0.110 175.544 175.328 0.177 0.000 1.122 307 H CA 0.352 56.497 56.048 0.162 0.000 1.217 307 H CB 1.529 31.374 29.762 0.138 0.000 1.776 307 H HN 0.357 nan 8.280 nan 0.000 0.533 308 G N 2.321 111.063 108.800 -0.097 0.000 2.295 308 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.195 308 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.195 308 G C -1.543 173.381 174.900 0.039 0.000 1.269 308 G CA -0.324 44.769 45.100 -0.013 0.000 1.170 308 G HN 0.652 nan 8.290 nan 0.000 0.511 309 I N 0.948 121.528 120.570 0.017 0.000 2.499 309 I HA 0.338 4.507 4.170 -0.000 0.000 0.288 309 I C 0.215 176.393 176.117 0.103 0.000 1.048 309 I CA -0.886 60.437 61.300 0.038 0.000 1.062 309 I CB 2.000 39.980 38.000 -0.034 0.000 1.238 309 I HN 0.683 nan 8.210 nan 0.000 0.426 310 H N 4.787 123.889 119.070 0.053 0.000 2.790 310 H HA 0.005 4.561 4.556 -0.000 0.000 0.358 310 H C 0.483 175.889 175.328 0.129 0.000 1.103 310 H CA 0.624 56.739 56.048 0.112 0.000 1.426 310 H CB 1.053 30.880 29.762 0.108 0.000 1.424 310 H HN 0.657 nan 8.280 nan 0.000 0.599 311 F N 5.103 124.866 119.950 -0.312 0.000 2.202 311 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 311 F C 2.617 178.358 175.800 -0.099 0.000 1.082 311 F CA 1.831 59.702 58.000 -0.215 0.000 1.313 311 F CB -0.127 38.598 39.000 -0.459 0.000 1.024 311 F HN 0.687 nan 8.300 nan 0.000 0.495 312 R N -0.335 120.221 120.500 0.094 0.000 2.127 312 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 312 R C 1.781 178.057 176.300 -0.041 0.000 1.134 312 R CA 1.952 58.071 56.100 0.031 0.000 0.975 312 R CB -1.436 29.072 30.300 0.346 0.000 0.865 312 R HN 0.305 nan 8.270 nan 0.000 0.447 313 V N 1.866 121.793 119.914 0.023 0.000 2.379 313 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 313 V C 2.464 178.606 176.094 0.080 0.000 1.044 313 V CA 1.418 63.742 62.300 0.039 0.000 1.036 313 V CB -0.380 31.451 31.823 0.013 0.000 0.664 313 V HN 0.269 nan 8.190 nan 0.000 0.453 314 L N 0.251 121.492 121.223 0.030 0.000 2.131 314 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 314 L C 2.637 179.455 176.870 -0.086 0.000 1.092 314 L CA 1.453 56.370 54.840 0.129 0.000 0.759 314 L CB -0.769 41.382 42.059 0.155 0.000 0.903 314 L HN 0.370 nan 8.230 nan 0.000 0.435 315 A N -0.010 122.490 122.820 -0.533 0.000 1.898 315 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 315 A C 2.356 179.830 177.584 -0.184 0.000 1.183 315 A CA 1.072 52.790 52.037 -0.532 0.000 0.622 315 A CB -0.194 18.336 19.000 -0.783 0.000 0.824 315 A HN 0.245 nan 8.150 nan 0.000 0.444 316 K N -0.105 120.280 120.400 -0.025 0.000 2.026 316 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 316 K C 2.345 178.997 176.600 0.087 0.000 1.048 316 K CA 1.176 57.573 56.287 0.183 0.000 0.929 316 K CB -0.372 32.272 32.500 0.239 0.000 0.713 316 K HN 0.419 nan 8.250 nan 0.000 0.439 317 A N 2.065 124.923 122.820 0.063 0.000 1.892 317 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 317 A C 2.077 179.649 177.584 -0.020 0.000 1.188 317 A CA 1.299 53.318 52.037 -0.031 0.000 0.631 317 A CB -0.685 18.298 19.000 -0.028 0.000 0.822 317 A HN 0.278 nan 8.150 nan 0.000 0.447 318 L N -0.471 120.768 121.223 0.027 0.000 2.046 318 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 318 L C 2.500 179.246 176.870 -0.206 0.000 1.077 318 L CA 2.371 57.115 54.840 -0.161 0.000 0.747 318 L CB -0.864 40.844 42.059 -0.584 0.000 0.896 318 L HN 0.555 nan 8.230 nan 0.000 0.432 319 R N -0.538 119.821 120.500 -0.236 0.000 2.091 319 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 319 R C 2.321 178.465 176.300 -0.259 0.000 1.136 319 R CA 1.930 57.837 56.100 -0.321 0.000 0.959 319 R CB -0.127 29.830 30.300 -0.571 0.000 0.856 319 R HN 0.362 nan 8.270 nan 0.000 0.437 320 M N -0.901 118.558 119.600 -0.235 0.000 2.156 320 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 320 M C 2.493 178.700 176.300 -0.155 0.000 1.067 320 M CA 1.708 56.789 55.300 -0.365 0.000 1.131 320 M CB -0.149 31.935 32.600 -0.860 0.000 1.368 320 M HN 0.140 nan 8.290 nan 0.000 0.416 321 S N -0.261 115.392 115.700 -0.079 0.000 2.383 321 S HA 0.098 4.568 4.470 -0.000 0.000 0.227 321 S C 0.856 175.481 174.600 0.041 0.000 1.026 321 S CA 1.176 59.423 58.200 0.079 0.000 0.981 321 S CB -0.304 63.024 63.200 0.213 0.000 0.818 321 S HN 0.645 nan 8.310 nan 0.000 0.472 322 G N -1.438 107.335 108.800 -0.045 0.000 3.162 322 G HA2 0.422 4.382 3.960 -0.000 0.000 0.599 322 G HA3 0.422 4.382 3.960 -0.000 0.000 0.599 322 G C -0.318 174.510 174.900 -0.120 0.000 1.335 322 G CA -0.453 44.600 45.100 -0.078 0.000 1.091 322 G HN 1.056 nan 8.290 nan 0.000 0.570 323 G N 0.762 109.471 108.800 -0.153 0.000 2.716 323 G HA2 0.582 4.542 3.960 -0.000 0.000 0.299 323 G HA3 0.582 4.542 3.960 -0.000 0.000 0.299 323 G C -0.101 174.713 174.900 -0.143 0.000 1.450 323 G CA 0.132 45.130 45.100 -0.169 0.000 0.968 323 G HN 0.322 nan 8.290 nan 0.000 0.566 324 D N -0.055 120.273 120.400 -0.120 0.000 2.249 324 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 324 D C 0.380 176.740 176.300 0.101 0.000 0.962 324 D CA 1.105 55.082 54.000 -0.037 0.000 0.860 324 D CB 0.323 41.095 40.800 -0.046 0.000 0.955 324 D HN 0.576 nan 8.370 nan 0.000 0.505 325 H N -0.734 118.196 119.070 -0.233 0.000 2.690 325 H HA 0.531 5.087 4.556 -0.000 0.000 0.368 325 H C -1.121 173.989 175.328 -0.362 0.000 1.150 325 H CA -1.030 54.849 56.048 -0.283 0.000 1.174 325 H CB 2.699 32.266 29.762 -0.325 0.000 1.684 325 H HN -0.121 nan 8.280 nan 0.000 0.538 326 L N 2.142 123.267 121.223 -0.164 0.000 2.464 326 L HA 0.231 4.571 4.340 -0.000 0.000 0.266 326 L C -0.808 176.016 176.870 -0.076 0.000 0.965 326 L CA -0.425 54.320 54.840 -0.159 0.000 0.833 326 L CB 1.636 43.611 42.059 -0.141 0.000 1.296 326 L HN 0.706 nan 8.230 nan 0.000 0.405 327 H N 2.577 121.520 119.070 -0.212 0.000 2.964 327 H HA 0.156 4.712 4.556 -0.000 0.000 0.328 327 H C 0.312 175.553 175.328 -0.145 0.000 1.030 327 H CA 0.885 56.809 56.048 -0.207 0.000 1.445 327 H CB 1.039 30.601 29.762 -0.334 0.000 1.449 327 H HN 0.784 nan 8.280 nan 0.000 0.581 328 S N 1.820 117.514 115.700 -0.009 0.000 2.578 328 S HA 0.297 4.767 4.470 -0.000 0.000 0.228 328 S C 0.997 175.712 174.600 0.192 0.000 1.022 328 S CA 0.102 58.433 58.200 0.218 0.000 0.967 328 S CB 1.111 64.549 63.200 0.397 0.000 0.914 328 S HN 1.073 nan 8.310 nan 0.000 0.515 329 G N 1.196 109.997 108.800 0.001 0.000 2.712 329 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.683 329 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.683 329 G C 0.257 175.219 174.900 0.105 0.000 1.320 329 G CA 0.184 45.301 45.100 0.029 0.000 0.847 329 G HN 0.995 nan 8.290 nan 0.000 0.553 330 T N -3.287 111.305 114.554 0.063 0.000 2.959 330 T HA 0.449 4.799 4.350 -0.000 0.000 0.254 330 T C 1.864 176.622 174.700 0.097 0.000 1.003 330 T CA 1.329 63.477 62.100 0.079 0.000 0.950 330 T CB 0.415 69.222 68.868 -0.102 0.000 1.090 330 T HN 2.292 nan 8.240 nan 0.000 0.503 331 V N 0.972 120.920 119.914 0.057 0.000 0.489 331 V HA -0.344 3.776 4.120 -0.000 0.000 0.092 331 V C 2.116 178.218 176.094 0.013 0.000 2.367 331 V CA 2.085 64.401 62.300 0.026 0.000 3.630 331 V CB -2.041 29.779 31.823 -0.006 0.000 0.914 331 V HN 0.708 nan 8.190 nan 0.000 0.957 332 V N -1.296 118.601 119.914 -0.029 0.000 3.590 332 V HA 0.651 4.771 4.120 -0.000 0.000 0.265 332 V C 1.332 177.344 176.094 -0.137 0.000 1.239 332 V CA 1.284 63.553 62.300 -0.053 0.000 1.117 332 V CB -0.101 31.685 31.823 -0.062 0.000 0.818 332 V HN 0.901 nan 8.190 nan 0.000 0.451 333 G N 1.360 110.029 108.800 -0.219 0.000 2.531 333 G HA2 0.258 4.218 3.960 -0.000 0.000 0.253 333 G HA3 0.258 4.218 3.960 -0.000 0.000 0.253 333 G C 0.781 175.393 174.900 -0.480 0.000 1.439 333 G CA 0.061 44.951 45.100 -0.350 0.000 1.056 333 G HN 0.488 nan 8.290 nan 0.000 0.555 334 K N -1.207 118.673 120.400 -0.867 0.000 2.365 334 K HA 0.110 4.430 4.320 -0.000 0.000 0.199 334 K C 0.226 176.624 176.600 -0.337 0.000 1.045 334 K CA 0.506 56.250 56.287 -0.904 0.000 0.962 334 K CB -0.268 31.702 32.500 -0.885 0.000 0.759 334 K HN 0.185 nan 8.250 nan 0.000 0.469 335 L N 1.731 122.817 121.223 -0.228 0.000 2.334 335 L HA 0.309 4.649 4.340 -0.000 0.000 0.273 335 L C -0.100 176.735 176.870 -0.058 0.000 1.013 335 L CA -1.023 53.744 54.840 -0.122 0.000 0.816 335 L CB 1.795 43.797 42.059 -0.094 0.000 1.278 335 L HN 0.087 nan 8.230 nan 0.000 0.431 336 E N 0.842 121.024 120.200 -0.031 0.000 2.392 336 E HA 0.453 4.803 4.350 -0.000 0.000 0.264 336 E C -0.319 176.306 176.600 0.042 0.000 1.024 336 E CA 0.039 56.448 56.400 0.015 0.000 0.903 336 E CB 0.727 30.434 29.700 0.011 0.000 0.963 336 E HN 0.747 nan 8.360 nan 0.000 0.432 337 G N 4.096 112.937 108.800 0.069 0.000 2.020 337 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.304 337 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.304 337 G C -1.170 173.780 174.900 0.083 0.000 1.500 337 G CA -0.731 44.432 45.100 0.105 0.000 1.120 337 G HN 0.471 nan 8.290 nan 0.000 0.555 338 E N 2.423 122.682 120.200 0.098 0.000 2.360 338 E HA 0.146 4.496 4.350 -0.000 0.000 0.269 338 E C 1.430 178.035 176.600 0.008 0.000 1.022 338 E CA -0.576 55.862 56.400 0.063 0.000 0.887 338 E CB 1.077 30.828 29.700 0.085 0.000 0.990 338 E HN 0.587 nan 8.360 nan 0.000 0.426 339 R N 3.376 123.864 120.500 -0.021 0.000 2.097 339 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 339 R C 1.450 177.681 176.300 -0.115 0.000 1.135 339 R CA 1.848 57.901 56.100 -0.079 0.000 0.934 339 R CB 0.046 30.309 30.300 -0.062 0.000 0.846 339 R HN 0.521 nan 8.270 nan 0.000 0.431 340 E N 0.050 120.207 120.200 -0.072 0.000 2.072 340 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 340 E C 2.139 178.682 176.600 -0.094 0.000 0.985 340 E CA 1.006 57.358 56.400 -0.079 0.000 0.801 340 E CB -0.377 29.295 29.700 -0.045 0.000 0.750 340 E HN 0.209 nan 8.360 nan 0.000 0.452 341 V N 1.498 121.384 119.914 -0.046 0.000 2.332 341 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 341 V C 2.316 178.247 176.094 -0.273 0.000 1.055 341 V CA 2.173 64.474 62.300 0.001 0.000 1.038 341 V CB -0.698 31.246 31.823 0.202 0.000 0.651 341 V HN 0.309 nan 8.190 nan 0.000 0.450 342 T N 0.195 114.487 114.554 -0.435 0.000 2.737 342 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 342 T C 1.875 176.102 174.700 -0.790 0.000 1.038 342 T CA 1.468 62.980 62.100 -0.980 0.000 1.144 342 T CB -0.303 68.308 68.868 -0.428 0.000 0.866 342 T HN 0.305 nan 8.240 nan 0.000 0.434 343 L N 0.724 121.692 121.223 -0.425 0.000 2.127 343 L HA -0.074 4.265 4.340 -0.000 0.000 0.211 343 L C 2.897 179.646 176.870 -0.200 0.000 1.089 343 L CA 1.279 55.946 54.840 -0.288 0.000 0.757 343 L CB -0.900 41.037 42.059 -0.204 0.000 0.899 343 L HN 0.375 nan 8.230 nan 0.000 0.434 344 G N 0.730 109.414 108.800 -0.193 0.000 2.414 344 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 344 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 344 G C 1.287 176.217 174.900 0.049 0.000 1.188 344 G CA 0.847 45.914 45.100 -0.055 0.000 0.783 344 G HN 0.467 nan 8.290 nan 0.000 0.537 345 F N 0.779 120.812 119.950 0.139 0.000 2.456 345 F HA 0.222 4.749 4.527 -0.000 0.000 0.298 345 F C 2.185 178.069 175.800 0.141 0.000 1.104 345 F CA -0.040 58.056 58.000 0.160 0.000 1.435 345 F CB -0.933 38.198 39.000 0.220 0.000 1.078 345 F HN -0.011 nan 8.300 nan 0.000 0.546 346 V N 1.416 121.425 119.914 0.159 0.000 2.343 346 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 346 V C 2.178 178.354 176.094 0.137 0.000 1.051 346 V CA 2.383 64.798 62.300 0.191 0.000 1.036 346 V CB -0.700 31.179 31.823 0.094 0.000 0.654 346 V HN 0.240 nan 8.190 nan 0.000 0.451 347 D N 0.027 120.483 120.400 0.093 0.000 2.123 347 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 347 D C 2.097 178.487 176.300 0.150 0.000 0.992 347 D CA 1.237 55.297 54.000 0.100 0.000 0.833 347 D CB -0.308 40.539 40.800 0.078 0.000 0.954 347 D HN 0.339 nan 8.370 nan 0.000 0.455 348 L N -0.191 121.158 121.223 0.210 0.000 2.131 348 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 348 L C 2.485 179.456 176.870 0.168 0.000 1.092 348 L CA 0.742 55.773 54.840 0.319 0.000 0.759 348 L CB -0.248 42.018 42.059 0.345 0.000 0.903 348 L HN 0.053 nan 8.230 nan 0.000 0.435 349 M N -1.305 118.340 119.600 0.076 0.000 2.156 349 M HA -0.123 4.356 4.480 -0.000 0.000 0.264 349 M C 2.350 178.548 176.300 -0.170 0.000 1.067 349 M CA 1.651 56.900 55.300 -0.085 0.000 1.131 349 M CB -0.107 32.510 32.600 0.028 0.000 1.368 349 M HN 0.114 nan 8.290 nan 0.000 0.416 350 R N -0.453 120.015 120.500 -0.054 0.000 2.105 350 R HA 0.072 4.412 4.340 -0.000 0.000 0.214 350 R C 0.055 176.332 176.300 -0.039 0.000 1.091 350 R CA 0.399 56.472 56.100 -0.045 0.000 1.007 350 R CB 0.126 30.439 30.300 0.022 0.000 0.912 350 R HN 0.272 nan 8.270 nan 0.000 0.450 351 D N 0.157 120.571 120.400 0.024 0.000 2.348 351 D HA -0.002 4.638 4.640 -0.000 0.000 0.249 351 D C 0.294 176.690 176.300 0.161 0.000 1.110 351 D CA -0.037 54.021 54.000 0.097 0.000 0.967 351 D CB 1.125 42.011 40.800 0.143 0.000 1.139 351 D HN -0.078 nan 8.370 nan 0.000 0.466 352 D N -1.186 119.340 120.400 0.210 0.000 2.213 352 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 352 D C -0.613 175.942 176.300 0.426 0.000 0.961 352 D CA 0.650 54.829 54.000 0.299 0.000 0.853 352 D CB 0.259 41.188 40.800 0.214 0.000 0.967 352 D HN 0.311 nan 8.370 nan 0.000 0.496 353 Y N -0.135 120.285 120.300 0.200 0.000 2.362 353 Y HA 0.442 4.992 4.550 -0.000 0.000 0.326 353 Y C -1.668 174.307 175.900 0.125 0.000 1.083 353 Y CA -0.963 57.220 58.100 0.139 0.000 1.073 353 Y CB 1.605 40.116 38.460 0.084 0.000 1.211 353 Y HN -0.324 nan 8.280 nan 0.000 0.433 354 V N 5.847 125.670 119.914 -0.152 0.000 2.483 354 V HA 0.340 4.460 4.120 -0.000 0.000 0.297 354 V C -0.481 175.513 176.094 -0.166 0.000 1.027 354 V CA -1.041 61.230 62.300 -0.049 0.000 0.855 354 V CB 1.523 33.377 31.823 0.052 0.000 0.995 354 V HN 0.667 nan 8.190 nan 0.000 0.424 355 E N 2.873 123.048 120.200 -0.041 0.000 2.354 355 E HA 0.134 4.484 4.350 -0.000 0.000 0.269 355 E C 0.065 176.652 176.600 -0.023 0.000 1.036 355 E CA -0.492 55.894 56.400 -0.023 0.000 0.876 355 E CB 1.162 30.898 29.700 0.061 0.000 1.009 355 E HN 0.558 nan 8.360 nan 0.000 0.416 356 K N 2.236 122.624 120.400 -0.021 0.000 2.511 356 K HA -0.172 4.148 4.320 -0.000 0.000 0.277 356 K C -0.595 175.979 176.600 -0.043 0.000 1.025 356 K CA 0.851 57.123 56.287 -0.026 0.000 1.112 356 K CB 0.240 32.731 32.500 -0.015 0.000 0.859 356 K HN 0.331 nan 8.250 nan 0.000 0.485 357 D N 4.089 124.445 120.400 -0.074 0.000 2.445 357 D HA 0.144 4.784 4.640 -0.000 0.000 0.236 357 D C 0.264 176.481 176.300 -0.139 0.000 1.315 357 D CA -0.478 53.473 54.000 -0.081 0.000 0.924 357 D CB 0.544 41.315 40.800 -0.047 0.000 1.447 357 D HN 0.479 nan 8.370 nan 0.000 0.532 358 R N 0.641 121.030 120.500 -0.185 0.000 2.193 358 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 358 R C 1.747 177.926 176.300 -0.203 0.000 1.110 358 R CA 1.093 57.024 56.100 -0.282 0.000 0.988 358 R CB -0.522 29.609 30.300 -0.282 0.000 0.871 358 R HN 0.470 nan 8.270 nan 0.000 0.458 359 S N 0.013 115.638 115.700 -0.126 0.000 2.555 359 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 359 S C 1.433 175.989 174.600 -0.074 0.000 0.978 359 S CA 0.393 58.541 58.200 -0.087 0.000 0.934 359 S CB 0.065 63.228 63.200 -0.062 0.000 0.766 359 S HN 0.249 nan 8.310 nan 0.000 0.533 360 R N -0.051 120.399 120.500 -0.084 0.000 2.543 360 R HA 0.317 4.657 4.340 -0.000 0.000 0.323 360 R C 1.178 177.446 176.300 -0.053 0.000 1.002 360 R CA 0.312 56.376 56.100 -0.061 0.000 1.106 360 R CB 0.516 30.785 30.300 -0.052 0.000 1.280 360 R HN 0.495 nan 8.270 nan 0.000 0.549 361 G N 1.821 110.557 108.800 -0.107 0.000 2.162 361 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 361 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 361 G C 0.171 175.051 174.900 -0.034 0.000 0.976 361 G CA -0.115 44.925 45.100 -0.100 0.000 0.655 361 G HN 0.270 nan 8.290 nan 0.000 0.533 362 I N 1.058 121.583 120.570 -0.075 0.000 2.294 362 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 362 I C 1.320 177.377 176.117 -0.100 0.000 1.098 362 I CA -0.782 60.518 61.300 -0.001 0.000 1.277 362 I CB 0.301 38.306 38.000 0.009 0.000 1.434 362 I HN 0.079 nan 8.210 nan 0.000 0.498 363 Y N 5.141 125.322 120.300 -0.199 0.000 2.475 363 Y HA 0.138 4.688 4.550 -0.000 0.000 0.289 363 Y C 0.291 175.828 175.900 -0.605 0.000 1.121 363 Y CA 0.580 58.417 58.100 -0.439 0.000 1.257 363 Y CB -0.011 38.040 38.460 -0.681 0.000 1.026 363 Y HN 0.306 nan 8.280 nan 0.000 0.555 364 F N -1.730 118.314 119.950 0.156 0.000 2.576 364 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 364 F C 0.229 176.008 175.800 -0.036 0.000 1.078 364 F CA -1.793 56.246 58.000 0.065 0.000 0.921 364 F CB 1.007 40.037 39.000 0.051 0.000 1.232 364 F HN -0.497 nan 8.300 nan 0.000 0.459 365 T N 1.838 116.467 114.554 0.124 0.000 2.888 365 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 365 T C -0.411 174.181 174.700 -0.180 0.000 1.001 365 T CA 0.026 62.076 62.100 -0.082 0.000 1.147 365 T CB 0.490 69.297 68.868 -0.102 0.000 0.931 365 T HN 0.419 nan 8.240 nan 0.000 0.541 366 Q N 2.844 122.448 119.800 -0.327 0.000 2.341 366 Q HA 0.330 4.670 4.340 -0.000 0.000 0.268 366 Q C -1.423 174.236 176.000 -0.568 0.000 1.013 366 Q CA -0.658 54.883 55.803 -0.436 0.000 0.798 366 Q CB 1.179 29.679 28.738 -0.396 0.000 1.253 366 Q HN 0.482 nan 8.270 nan 0.000 0.457 367 D N 3.898 124.012 120.400 -0.477 0.000 2.349 367 D HA 0.265 4.905 4.640 -0.000 0.000 0.232 367 D C -1.105 175.075 176.300 -0.201 0.000 1.071 367 D CA -0.208 53.673 54.000 -0.199 0.000 0.832 367 D CB 0.417 41.236 40.800 0.031 0.000 1.086 367 D HN 0.470 nan 8.370 nan 0.000 0.504 371 M N 3.821 123.491 119.600 0.118 0.000 2.252 371 M HA 0.199 4.679 4.480 -0.000 0.000 0.348 371 M C -2.559 173.716 176.300 -0.041 0.000 1.334 371 M CA -0.916 54.412 55.300 0.048 0.000 1.071 371 M CB 0.298 32.951 32.600 0.088 0.000 1.763 371 M HN -0.134 nan 8.290 nan 0.000 0.452 372 P HA 0.106 nan 4.420 nan 0.000 0.268 372 P C -0.456 176.749 177.300 -0.157 0.000 1.208 372 P CA -0.109 62.947 63.100 -0.073 0.000 0.777 372 P CB 0.318 31.988 31.700 -0.050 0.000 0.875 373 G N 0.938 109.662 108.800 -0.126 0.000 2.503 373 G HA2 0.410 4.370 3.960 -0.000 0.000 0.257 373 G HA3 0.410 4.370 3.960 -0.000 0.000 0.257 373 G C -0.699 174.119 174.900 -0.137 0.000 1.214 373 G CA -0.392 44.607 45.100 -0.169 0.000 0.839 373 G HN 0.360 nan 8.290 nan 0.000 0.559 374 V N 2.553 122.367 119.914 -0.166 0.000 2.472 374 V HA 0.296 4.416 4.120 -0.000 0.000 0.290 374 V C 0.432 176.482 176.094 -0.073 0.000 1.037 374 V CA -0.704 61.523 62.300 -0.122 0.000 0.908 374 V CB 1.524 33.243 31.823 -0.173 0.000 0.985 374 V HN 0.817 nan 8.190 nan 0.000 0.454 375 M N 9.452 129.022 119.600 -0.050 0.000 2.251 375 M HA 0.323 4.803 4.480 -0.000 0.000 0.346 375 M C -2.333 173.876 176.300 -0.151 0.000 1.499 375 M CA -1.270 53.969 55.300 -0.102 0.000 1.128 375 M CB 0.701 33.200 32.600 -0.169 0.000 1.809 375 M HN 0.355 nan 8.290 nan 0.000 0.464 376 P HA 0.098 nan 4.420 nan 0.000 0.271 376 P C -1.245 175.880 177.300 -0.292 0.000 1.216 376 P CA -0.201 62.835 63.100 -0.106 0.000 0.771 376 P CB 0.647 32.375 31.700 0.048 0.000 0.864 377 V N 3.109 122.822 119.914 -0.335 0.000 2.350 377 V HA 0.472 4.592 4.120 -0.000 0.000 0.285 377 V C 0.467 176.243 176.094 -0.530 0.000 1.014 377 V CA -0.828 61.190 62.300 -0.471 0.000 0.831 377 V CB 1.211 32.717 31.823 -0.528 0.000 1.000 377 V HN 0.674 nan 8.190 nan 0.000 0.433 378 A N 3.960 126.416 122.820 -0.607 0.000 2.269 378 A HA 0.789 5.109 4.320 -0.000 0.000 0.302 378 A C 0.123 177.448 177.584 -0.432 0.000 1.266 378 A CA -0.140 51.571 52.037 -0.542 0.000 0.894 378 A CB 0.807 19.357 19.000 -0.750 0.000 1.147 378 A HN 0.867 nan 8.150 nan 0.000 0.537 379 S N 1.836 117.349 115.700 -0.311 0.000 2.533 379 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 379 S C -0.508 173.992 174.600 -0.166 0.000 1.143 379 S CA 0.397 58.450 58.200 -0.245 0.000 0.891 379 S CB 1.281 64.406 63.200 -0.124 0.000 1.105 379 S HN 2.573 nan 8.310 nan 0.000 0.468 380 G N 1.755 110.440 108.800 -0.191 0.000 2.949 380 G HA2 0.448 4.408 3.960 -0.000 0.000 0.658 380 G HA3 0.448 4.408 3.960 -0.000 0.000 0.658 380 G C 0.839 175.579 174.900 -0.267 0.000 1.194 380 G CA 0.292 45.286 45.100 -0.175 0.000 1.204 380 G HN 2.170 nan 8.290 nan 0.000 0.524 381 G N 0.303 108.966 108.800 -0.228 0.000 2.198 381 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.260 381 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.260 381 G C 0.601 175.449 174.900 -0.086 0.000 1.025 381 G CA 0.994 45.950 45.100 -0.239 0.000 0.769 381 G HN 2.254 nan 8.290 nan 0.000 0.507 382 I N -2.072 118.430 120.570 -0.114 0.000 2.577 382 I HA 0.954 5.124 4.170 -0.000 0.000 0.305 382 I C 0.272 176.593 176.117 0.341 0.000 0.986 382 I CA -1.317 59.991 61.300 0.013 0.000 1.189 382 I CB 1.588 39.443 38.000 -0.242 0.000 1.355 382 I HN 0.343 nan 8.210 nan 0.000 0.476 383 H N 1.252 120.698 119.070 0.627 0.000 2.947 383 H HA 0.450 5.006 4.556 -0.000 0.000 0.290 383 H C 0.629 176.096 175.328 0.232 0.000 1.430 383 H CA -0.426 55.771 56.048 0.249 0.000 1.189 383 H CB 0.542 30.162 29.762 -0.236 0.000 1.875 383 H HN 0.339 nan 8.280 nan 0.000 0.568 384 V N -2.906 117.149 119.914 0.235 0.000 2.453 384 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 384 V C 1.294 177.379 176.094 -0.015 0.000 1.068 384 V CA 1.843 64.132 62.300 -0.017 0.000 1.070 384 V CB -1.234 30.501 31.823 -0.147 0.000 0.664 384 V HN 0.772 nan 8.190 nan 0.000 0.461 385 W N -0.351 121.066 121.300 0.194 0.000 2.595 385 W HA 0.067 4.727 4.660 -0.000 0.000 0.257 385 W C 2.581 179.052 176.519 -0.080 0.000 1.267 385 W CA 1.000 58.367 57.345 0.038 0.000 1.300 385 W CB -0.434 29.074 29.460 0.080 0.000 1.120 385 W HN 0.343 nan 8.180 nan 0.000 0.618 386 H N -0.807 118.370 119.070 0.179 0.000 2.548 386 H HA 0.004 4.560 4.556 -0.000 0.000 0.268 386 H C 1.891 177.310 175.328 0.153 0.000 0.975 386 H CA 0.977 57.093 56.048 0.113 0.000 1.195 386 H CB -0.364 29.408 29.762 0.017 0.000 1.397 386 H HN 0.169 nan 8.280 nan 0.000 0.572 387 M N 1.518 121.267 119.600 0.248 0.000 2.082 387 M HA -0.082 4.398 4.480 -0.000 0.000 0.258 387 M C -0.946 175.451 176.300 0.163 0.000 1.069 387 M CA 1.641 57.060 55.300 0.199 0.000 1.102 387 M CB -0.907 31.748 32.600 0.092 0.000 1.336 387 M HN 0.064 nan 8.290 nan 0.000 0.404 388 P HA -0.084 nan 4.420 nan 0.000 0.215 388 P C 1.177 178.550 177.300 0.122 0.000 1.157 388 P CA 2.273 65.443 63.100 0.116 0.000 0.868 388 P CB -0.380 31.388 31.700 0.114 0.000 0.788 389 A N -0.709 122.198 122.820 0.145 0.000 1.908 389 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 389 A C 2.251 179.914 177.584 0.130 0.000 1.181 389 A CA 1.538 53.650 52.037 0.124 0.000 0.627 389 A CB -1.711 17.376 19.000 0.145 0.000 0.818 389 A HN 0.107 nan 8.150 nan 0.000 0.445 390 L N -0.639 120.699 121.223 0.193 0.000 2.017 390 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 390 L C 2.519 179.560 176.870 0.286 0.000 1.073 390 L CA 1.174 56.182 54.840 0.280 0.000 0.745 390 L CB -0.566 41.647 42.059 0.257 0.000 0.894 390 L HN 0.246 nan 8.230 nan 0.000 0.432 391 V N -0.450 119.578 119.914 0.190 0.000 2.407 391 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 391 V C 2.545 178.705 176.094 0.110 0.000 1.055 391 V CA 1.721 64.111 62.300 0.150 0.000 1.049 391 V CB -0.531 31.356 31.823 0.107 0.000 0.662 391 V HN 0.480 nan 8.190 nan 0.000 0.455 392 E N 0.245 120.492 120.200 0.079 0.000 2.072 392 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 392 E C 2.178 178.762 176.600 -0.028 0.000 0.982 392 E CA 1.335 57.752 56.400 0.029 0.000 0.803 392 E CB -0.055 29.661 29.700 0.026 0.000 0.755 392 E HN 0.606 nan 8.360 nan 0.000 0.453 393 I N -0.276 120.244 120.570 -0.083 0.000 2.163 393 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 393 I C 1.977 177.866 176.117 -0.381 0.000 1.081 393 I CA 1.166 62.274 61.300 -0.319 0.000 1.353 393 I CB -0.189 37.469 38.000 -0.570 0.000 1.054 393 I HN 0.033 nan 8.210 nan 0.000 0.407 394 F N 0.208 120.156 119.950 -0.004 0.000 2.530 394 F HA 0.326 4.853 4.527 -0.000 0.000 0.292 394 F C 1.618 177.420 175.800 0.003 0.000 1.109 394 F CA 0.613 58.609 58.000 -0.007 0.000 1.450 394 F CB -0.662 38.331 39.000 -0.012 0.000 1.114 394 F HN 0.153 nan 8.300 nan 0.000 0.560 395 G N 0.744 109.645 108.800 0.167 0.000 2.645 395 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 395 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 395 G C 0.198 175.169 174.900 0.119 0.000 1.331 395 G CA 0.113 45.281 45.100 0.112 0.000 0.890 395 G HN 0.151 nan 8.290 nan 0.000 0.572 396 D N 0.441 120.893 120.400 0.086 0.000 2.183 396 D HA 0.060 4.700 4.640 -0.000 0.000 0.203 396 D C 0.970 177.308 176.300 0.064 0.000 0.969 396 D CA 1.190 55.234 54.000 0.073 0.000 0.842 396 D CB -0.120 40.721 40.800 0.068 0.000 0.957 396 D HN 0.365 nan 8.370 nan 0.000 0.484 397 D N 0.784 121.226 120.400 0.070 0.000 2.608 397 D HA 0.460 5.100 4.640 -0.000 0.000 0.224 397 D C -0.356 175.961 176.300 0.029 0.000 1.123 397 D CA 0.143 54.173 54.000 0.049 0.000 1.030 397 D CB 0.044 40.877 40.800 0.055 0.000 1.093 397 D HN 0.037 nan 8.370 nan 0.000 0.497 398 A N 0.269 123.077 122.820 -0.020 0.000 2.601 398 A HA 0.517 4.837 4.320 -0.000 0.000 0.291 398 A C -1.246 176.246 177.584 -0.152 0.000 1.075 398 A CA -0.760 51.202 52.037 -0.124 0.000 0.671 398 A CB 1.406 20.310 19.000 -0.160 0.000 1.277 398 A HN 0.370 nan 8.150 nan 0.000 0.417 399 C N 1.701 120.853 119.300 -0.247 0.000 2.351 399 C HA 0.782 5.242 4.460 -0.000 0.000 0.326 399 C C -0.810 174.044 174.990 -0.226 0.000 1.272 399 C CA -0.560 58.358 59.018 -0.166 0.000 1.650 399 C CB -0.857 26.786 27.740 -0.163 0.000 2.257 399 C HN 0.659 nan 8.230 nan 0.000 0.505 400 L N 6.334 127.485 121.223 -0.120 0.000 2.287 400 L HA 0.527 4.867 4.340 -0.000 0.000 0.287 400 L C -0.160 176.599 176.870 -0.185 0.000 1.022 400 L CA -0.133 54.593 54.840 -0.190 0.000 0.814 400 L CB 1.184 43.246 42.059 0.006 0.000 1.217 400 L HN 0.635 nan 8.230 nan 0.000 0.420 401 Q N 3.406 122.935 119.800 -0.451 0.000 2.331 401 Q HA 0.538 4.878 4.340 -0.000 0.000 0.267 401 Q C -1.529 174.123 176.000 -0.579 0.000 1.006 401 Q CA -0.447 55.164 55.803 -0.319 0.000 0.818 401 Q CB 2.523 31.151 28.738 -0.183 0.000 1.276 401 Q HN 0.426 nan 8.270 nan 0.000 0.450 402 F N 0.947 120.876 119.950 -0.035 0.000 2.532 402 F HA 0.348 4.875 4.527 -0.000 0.000 0.365 402 F C 0.886 176.672 175.800 -0.024 0.000 1.112 402 F CA -0.671 57.307 58.000 -0.036 0.000 1.082 402 F CB 1.300 40.283 39.000 -0.029 0.000 1.319 402 F HN 0.741 nan 8.300 nan 0.000 0.457 403 G N 1.586 110.431 108.800 0.075 0.000 2.624 403 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 403 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 403 G C 1.773 176.726 174.900 0.089 0.000 1.274 403 G CA 0.631 45.770 45.100 0.064 0.000 0.856 403 G HN 0.744 nan 8.290 nan 0.000 0.555 404 G N 0.636 109.480 108.800 0.073 0.000 2.450 404 G HA2 0.057 4.017 3.960 -0.000 0.000 0.220 404 G HA3 0.057 4.017 3.960 -0.000 0.000 0.220 404 G C 1.678 176.631 174.900 0.087 0.000 1.130 404 G CA 1.363 46.524 45.100 0.101 0.000 0.760 404 G HN 0.698 nan 8.290 nan 0.000 0.557 405 G N -0.694 108.101 108.800 -0.009 0.000 2.625 405 G HA2 0.114 4.074 3.960 -0.000 0.000 0.214 405 G HA3 0.114 4.074 3.960 -0.000 0.000 0.214 405 G C 1.481 176.471 174.900 0.150 0.000 1.132 405 G CA 1.588 46.596 45.100 -0.154 0.000 0.782 405 G HN 0.420 nan 8.290 nan 0.000 0.538 406 T N 0.236 114.914 114.554 0.207 0.000 3.151 406 T HA 0.101 4.451 4.350 -0.000 0.000 0.239 406 T C 1.961 176.790 174.700 0.215 0.000 0.979 406 T CA -0.092 62.124 62.100 0.194 0.000 1.194 406 T CB -0.054 68.883 68.868 0.115 0.000 0.982 406 T HN 0.050 nan 8.240 nan 0.000 0.428 407 L N 1.589 122.915 121.223 0.171 0.000 2.622 407 L HA 0.261 4.601 4.340 -0.000 0.000 0.233 407 L C 2.210 179.203 176.870 0.205 0.000 1.156 407 L CA 0.798 55.725 54.840 0.145 0.000 0.866 407 L CB -0.246 41.864 42.059 0.084 0.000 0.980 407 L HN 0.375 nan 8.230 nan 0.000 0.448 408 G N -3.128 105.870 108.800 0.330 0.000 3.126 408 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.224 408 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.224 408 G C 0.546 175.650 174.900 0.340 0.000 1.142 408 G CA -0.300 45.043 45.100 0.405 0.000 0.759 408 G HN 0.270 nan 8.290 nan 0.000 0.550 409 H N 2.014 121.227 119.070 0.238 0.000 2.928 409 H HA 0.070 4.626 4.556 -0.000 0.000 0.338 409 H C -1.076 174.208 175.328 -0.074 0.000 1.047 409 H CA -0.980 55.053 56.048 -0.024 0.000 1.435 409 H CB 2.001 31.775 29.762 0.020 0.000 1.428 409 H HN 0.015 nan 8.280 nan 0.000 0.590 410 P HA -0.125 nan 4.420 nan 0.000 0.225 410 P C 0.613 178.143 177.300 0.383 0.000 1.148 410 P CA 1.054 64.136 63.100 -0.030 0.000 0.779 410 P CB 0.109 31.684 31.700 -0.207 0.000 0.780 411 W N 0.276 121.771 121.300 0.324 0.000 3.132 411 W HA 0.513 5.173 4.660 -0.000 0.000 0.364 411 W C 1.064 177.622 176.519 0.064 0.000 1.129 411 W CA 0.350 57.793 57.345 0.164 0.000 1.815 411 W CB -0.580 28.963 29.460 0.139 0.000 1.099 411 W HN 0.043 nan 8.180 nan 0.000 0.605 412 G N 1.042 110.009 108.800 0.279 0.000 2.566 412 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.599 412 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.599 412 G C 0.639 175.567 174.900 0.047 0.000 1.292 412 G CA -0.183 44.994 45.100 0.128 0.000 0.922 412 G HN -0.028 nan 8.290 nan 0.000 0.514 413 N N 0.010 118.716 118.700 0.009 0.000 2.142 413 N HA 0.028 4.768 4.740 -0.000 0.000 0.186 413 N C 2.727 178.184 175.510 -0.089 0.000 1.023 413 N CA 2.575 55.608 53.050 -0.028 0.000 0.852 413 N CB -0.683 37.780 38.487 -0.040 0.000 0.998 413 N HN 1.091 nan 8.380 nan 0.000 0.424 414 A N 1.547 124.302 122.820 -0.109 0.000 1.858 414 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 414 A C -0.184 177.311 177.584 -0.149 0.000 1.190 414 A CA 1.451 53.407 52.037 -0.135 0.000 0.617 414 A CB -1.580 17.338 19.000 -0.136 0.000 0.827 414 A HN 0.223 nan 8.150 nan 0.000 0.443 415 P HA -0.073 nan 4.420 nan 0.000 0.217 415 P C 1.740 178.687 177.300 -0.588 0.000 1.150 415 P CA 1.622 64.543 63.100 -0.298 0.000 0.832 415 P CB -0.384 31.200 31.700 -0.194 0.000 0.787 416 G N 0.439 108.886 108.800 -0.588 0.000 2.491 416 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 416 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 416 G C 1.685 176.503 174.900 -0.137 0.000 1.180 416 G CA 1.192 46.121 45.100 -0.284 0.000 0.774 416 G HN 0.335 nan 8.290 nan 0.000 0.562 417 A N 1.097 123.843 122.820 -0.124 0.000 1.902 417 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 417 A C 2.849 180.367 177.584 -0.111 0.000 1.181 417 A CA 2.352 54.331 52.037 -0.097 0.000 0.623 417 A CB -0.869 18.080 19.000 -0.086 0.000 0.818 417 A HN 0.890 nan 8.150 nan 0.000 0.443 418 A N -0.066 122.679 122.820 -0.125 0.000 1.908 418 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 418 A C 2.510 180.036 177.584 -0.098 0.000 1.181 418 A CA 2.235 54.213 52.037 -0.099 0.000 0.627 418 A CB -1.055 17.887 19.000 -0.097 0.000 0.818 418 A HN 1.081 nan 8.150 nan 0.000 0.445 419 A N 0.357 123.099 122.820 -0.130 0.000 1.883 419 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 419 A C 1.904 179.409 177.584 -0.132 0.000 1.186 419 A CA 1.946 53.920 52.037 -0.104 0.000 0.624 419 A CB -0.928 18.047 19.000 -0.042 0.000 0.822 419 A HN 0.712 nan 8.150 nan 0.000 0.444 420 N N -1.205 117.380 118.700 -0.192 0.000 2.120 420 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 420 N C 1.959 177.357 175.510 -0.186 0.000 1.024 420 N CA 1.367 54.222 53.050 -0.326 0.000 0.852 420 N CB -0.147 38.041 38.487 -0.498 0.000 1.003 420 N HN 0.433 nan 8.380 nan 0.000 0.424 421 R N 1.132 121.566 120.500 -0.110 0.000 2.081 421 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 421 R C 1.751 178.039 176.300 -0.020 0.000 1.131 421 R CA 1.027 57.096 56.100 -0.052 0.000 0.960 421 R CB -0.742 29.535 30.300 -0.039 0.000 0.856 421 R HN 0.023 nan 8.270 nan 0.000 0.436 422 V N 0.814 120.726 119.914 -0.003 0.000 2.295 422 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 422 V C 2.356 178.463 176.094 0.022 0.000 1.049 422 V CA 1.995 64.334 62.300 0.064 0.000 1.024 422 V CB -0.989 30.916 31.823 0.137 0.000 0.648 422 V HN 0.551 nan 8.190 nan 0.000 0.447 423 A N -0.067 122.730 122.820 -0.038 0.000 1.865 423 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 423 A C 2.194 179.759 177.584 -0.031 0.000 1.191 423 A CA 2.308 54.307 52.037 -0.062 0.000 0.623 423 A CB -0.719 18.204 19.000 -0.129 0.000 0.826 423 A HN 0.481 nan 8.150 nan 0.000 0.444 424 L N 0.055 121.261 121.223 -0.029 0.000 2.013 424 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 424 L C 2.222 179.099 176.870 0.012 0.000 1.073 424 L CA 2.687 57.533 54.840 0.011 0.000 0.753 424 L CB -0.631 41.441 42.059 0.022 0.000 0.890 424 L HN 0.537 nan 8.230 nan 0.000 0.432 425 E N -0.452 119.750 120.200 0.004 0.000 2.150 425 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 425 E C 2.157 178.748 176.600 -0.016 0.000 0.985 425 E CA 0.934 57.334 56.400 -0.000 0.000 0.814 425 E CB -0.274 29.427 29.700 0.002 0.000 0.752 425 E HN 0.697 nan 8.360 nan 0.000 0.466 426 A N 0.948 123.757 122.820 -0.020 0.000 1.877 426 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 426 A C 2.451 180.022 177.584 -0.022 0.000 1.186 426 A CA 1.244 53.258 52.037 -0.038 0.000 0.620 426 A CB -0.849 18.132 19.000 -0.031 0.000 0.822 426 A HN 0.345 nan 8.150 nan 0.000 0.443 427 C N -1.096 118.202 119.300 -0.003 0.000 2.446 427 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 427 C C 3.045 178.045 174.990 0.017 0.000 1.275 427 C CA 1.466 60.492 59.018 0.014 0.000 1.727 427 C CB -1.500 26.261 27.740 0.034 0.000 2.010 427 C HN 0.652 nan 8.230 nan 0.000 0.486 428 T N 0.298 114.862 114.554 0.017 0.000 2.708 428 T HA -0.270 4.080 4.350 -0.000 0.000 0.266 428 T C 1.856 176.560 174.700 0.006 0.000 1.037 428 T CA 1.788 63.900 62.100 0.019 0.000 1.146 428 T CB -0.423 68.459 68.868 0.023 0.000 0.865 428 T HN 0.671 nan 8.240 nan 0.000 0.435 429 Q N 0.735 120.529 119.800 -0.009 0.000 2.030 429 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 429 Q C 2.537 178.526 176.000 -0.018 0.000 0.986 429 Q CA 1.703 57.493 55.803 -0.022 0.000 0.843 429 Q CB -0.358 28.351 28.738 -0.048 0.000 0.904 429 Q HN 0.534 nan 8.270 nan 0.000 0.420 430 A N 1.418 124.228 122.820 -0.016 0.000 1.883 430 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 430 A C 2.169 179.754 177.584 0.001 0.000 1.186 430 A CA 1.695 53.726 52.037 -0.010 0.000 0.624 430 A CB -0.816 18.182 19.000 -0.004 0.000 0.822 430 A HN 0.457 nan 8.150 nan 0.000 0.444 431 R N 0.076 120.581 120.500 0.009 0.000 2.091 431 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 431 R C 1.860 178.166 176.300 0.010 0.000 1.136 431 R CA 1.887 57.995 56.100 0.014 0.000 0.959 431 R CB -0.564 29.750 30.300 0.023 0.000 0.856 431 R HN 0.749 nan 8.270 nan 0.000 0.437 432 N N 0.079 118.784 118.700 0.007 0.000 2.289 432 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 432 N C 1.099 176.608 175.510 -0.000 0.000 1.016 432 N CA 1.009 54.062 53.050 0.005 0.000 0.872 432 N CB 0.002 38.491 38.487 0.003 0.000 0.973 432 N HN 0.423 nan 8.380 nan 0.000 0.433 433 E N -0.432 119.766 120.200 -0.004 0.000 2.481 433 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 433 E C 0.964 177.563 176.600 -0.003 0.000 1.047 433 E CA 0.150 56.546 56.400 -0.007 0.000 0.867 433 E CB 0.337 30.029 29.700 -0.014 0.000 0.858 433 E HN 0.463 nan 8.360 nan 0.000 0.513 434 G N 1.560 110.361 108.800 0.001 0.000 2.179 434 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 434 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 434 G C 0.162 175.065 174.900 0.005 0.000 0.990 434 G CA -0.492 44.610 45.100 0.003 0.000 0.646 434 G HN 0.033 nan 8.290 nan 0.000 0.517 435 R N 0.726 121.229 120.500 0.006 0.000 2.594 435 R HA 0.320 4.660 4.340 -0.000 0.000 0.272 435 R C -0.752 175.556 176.300 0.014 0.000 1.074 435 R CA -0.354 55.751 56.100 0.009 0.000 1.105 435 R CB 0.641 30.946 30.300 0.008 0.000 1.008 435 R HN 0.211 nan 8.270 nan 0.000 0.472 436 D N 3.000 123.409 120.400 0.016 0.000 2.380 436 D HA 0.070 4.710 4.640 -0.000 0.000 0.230 436 D C 1.069 177.385 176.300 0.026 0.000 1.154 436 D CA -0.191 53.820 54.000 0.019 0.000 0.859 436 D CB 0.792 41.602 40.800 0.016 0.000 1.045 436 D HN 0.404 nan 8.370 nan 0.000 0.495 437 L N 3.124 124.365 121.223 0.030 0.000 2.201 437 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 437 L C 2.365 179.264 176.870 0.048 0.000 1.105 437 L CA 0.920 55.785 54.840 0.042 0.000 0.775 437 L CB -0.233 41.853 42.059 0.046 0.000 0.913 437 L HN 0.449 nan 8.230 nan 0.000 0.440 438 A N 0.124 122.966 122.820 0.036 0.000 1.933 438 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 438 A C 2.341 179.949 177.584 0.040 0.000 1.175 438 A CA 1.764 53.822 52.037 0.036 0.000 0.628 438 A CB -0.246 18.767 19.000 0.022 0.000 0.814 438 A HN 0.286 nan 8.150 nan 0.000 0.444 439 R N -1.095 119.426 120.500 0.036 0.000 2.191 439 R HA 0.196 4.536 4.340 -0.000 0.000 0.196 439 R C 1.423 177.749 176.300 0.044 0.000 0.991 439 R CA 0.963 57.085 56.100 0.036 0.000 1.075 439 R CB 0.044 30.360 30.300 0.026 0.000 1.040 439 R HN 0.578 nan 8.270 nan 0.000 0.526 440 E N -0.289 119.937 120.200 0.044 0.000 2.465 440 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 440 E C 1.383 178.021 176.600 0.063 0.000 1.053 440 E CA 0.278 56.706 56.400 0.047 0.000 0.869 440 E CB 0.519 30.239 29.700 0.034 0.000 0.977 440 E HN 0.404 nan 8.360 nan 0.000 0.483 441 G N 1.528 110.374 108.800 0.076 0.000 2.491 441 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 441 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 441 G C 1.537 176.518 174.900 0.135 0.000 1.180 441 G CA 0.895 46.054 45.100 0.098 0.000 0.774 441 G HN 0.413 nan 8.290 nan 0.000 0.562 442 G N 0.573 109.477 108.800 0.173 0.000 2.442 442 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.219 442 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.219 442 G C 1.491 176.514 174.900 0.205 0.000 1.141 442 G CA 1.413 46.672 45.100 0.265 0.000 0.763 442 G HN 0.368 nan 8.290 nan 0.000 0.554 443 D N 0.195 120.669 120.400 0.124 0.000 2.117 443 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 443 D C 2.805 179.143 176.300 0.063 0.000 0.982 443 D CA 0.678 54.731 54.000 0.088 0.000 0.828 443 D CB -0.459 40.377 40.800 0.061 0.000 0.967 443 D HN 0.207 nan 8.370 nan 0.000 0.464 444 V N 1.721 121.664 119.914 0.050 0.000 2.287 444 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 444 V C 2.473 178.566 176.094 -0.001 0.000 1.053 444 V CA 1.041 63.353 62.300 0.020 0.000 1.027 444 V CB -0.260 31.573 31.823 0.018 0.000 0.646 444 V HN 0.165 nan 8.190 nan 0.000 0.447 445 I N -0.075 120.486 120.570 -0.015 0.000 2.179 445 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 445 I C 2.638 178.681 176.117 -0.123 0.000 1.088 445 I CA 1.606 62.825 61.300 -0.136 0.000 1.357 445 I CB -1.261 36.555 38.000 -0.306 0.000 1.051 445 I HN 0.310 nan 8.210 nan 0.000 0.409 446 R N 0.273 120.771 120.500 -0.002 0.000 2.081 446 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 446 R C 2.456 178.787 176.300 0.051 0.000 1.131 446 R CA 1.683 57.817 56.100 0.058 0.000 0.960 446 R CB -0.267 30.117 30.300 0.141 0.000 0.856 446 R HN 0.295 nan 8.270 nan 0.000 0.436 447 S N 0.573 116.300 115.700 0.046 0.000 2.382 447 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 447 S C 2.014 176.669 174.600 0.092 0.000 1.027 447 S CA 1.216 59.448 58.200 0.053 0.000 0.991 447 S CB -0.075 63.138 63.200 0.021 0.000 0.823 447 S HN 0.475 nan 8.310 nan 0.000 0.469 448 A N 0.416 123.282 122.820 0.076 0.000 1.929 448 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 448 A C 2.378 180.076 177.584 0.191 0.000 1.176 448 A CA 1.083 53.224 52.037 0.173 0.000 0.628 448 A CB -1.202 17.852 19.000 0.091 0.000 0.816 448 A HN 0.580 nan 8.150 nan 0.000 0.444 449 C N -0.400 118.929 119.300 0.048 0.000 2.388 449 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 449 C C 2.628 177.645 174.990 0.045 0.000 1.210 449 C CA 1.586 60.605 59.018 0.002 0.000 1.743 449 C CB -1.072 26.648 27.740 -0.033 0.000 2.047 449 C HN 0.626 nan 8.230 nan 0.000 0.458 450 K N -1.331 119.120 120.400 0.086 0.000 2.360 450 K HA -0.197 4.123 4.320 -0.000 0.000 0.201 450 K C 1.588 178.272 176.600 0.139 0.000 1.046 450 K CA 1.544 57.888 56.287 0.094 0.000 0.940 450 K CB -0.109 32.449 32.500 0.097 0.000 0.748 450 K HN 0.809 nan 8.250 nan 0.000 0.465 451 W N -0.214 121.080 121.300 -0.011 0.000 2.699 451 W HA 0.194 4.854 4.660 -0.000 0.000 0.265 451 W C 0.217 176.734 176.519 -0.003 0.000 1.210 451 W CA -0.039 57.302 57.345 -0.006 0.000 1.414 451 W CB 0.481 29.934 29.460 -0.011 0.000 1.043 451 W HN -0.264 nan 8.180 nan 0.000 0.599 452 S N 1.293 116.793 115.700 -0.334 0.000 2.474 452 S HA 0.330 4.800 4.470 -0.000 0.000 0.321 452 S C -1.708 172.741 174.600 -0.251 0.000 1.080 452 S CA -1.549 56.319 58.200 -0.554 0.000 1.106 452 S CB 1.403 64.363 63.200 -0.400 0.000 0.984 452 S HN -0.118 nan 8.310 nan 0.000 0.464 453 P HA 0.004 nan 4.420 nan 0.000 0.219 453 P C 0.856 178.072 177.300 -0.140 0.000 1.150 453 P CA 0.803 63.879 63.100 -0.040 0.000 0.814 453 P CB 0.225 32.007 31.700 0.137 0.000 0.787 454 E N -0.434 119.695 120.200 -0.119 0.000 2.051 454 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 454 E C 1.836 178.328 176.600 -0.181 0.000 0.991 454 E CA 0.857 57.131 56.400 -0.211 0.000 0.799 454 E CB -1.291 28.338 29.700 -0.118 0.000 0.748 454 E HN 0.096 nan 8.360 nan 0.000 0.449 455 L N 0.452 121.583 121.223 -0.153 0.000 2.056 455 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 455 L C 2.032 178.788 176.870 -0.189 0.000 1.078 455 L CA 2.009 56.764 54.840 -0.141 0.000 0.749 455 L CB -0.996 41.000 42.059 -0.105 0.000 0.901 455 L HN 0.119 nan 8.230 nan 0.000 0.433 456 A N -0.348 122.362 122.820 -0.184 0.000 1.883 456 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 456 A C 2.474 179.910 177.584 -0.248 0.000 1.186 456 A CA 2.166 54.104 52.037 -0.165 0.000 0.624 456 A CB -1.278 17.660 19.000 -0.104 0.000 0.822 456 A HN 0.573 nan 8.150 nan 0.000 0.444 457 A N -0.344 122.220 122.820 -0.427 0.000 1.940 457 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 457 A C 2.497 179.668 177.584 -0.688 0.000 1.176 457 A CA 2.274 53.916 52.037 -0.658 0.000 0.631 457 A CB -0.975 17.247 19.000 -1.298 0.000 0.814 457 A HN 1.100 nan 8.150 nan 0.000 0.446 458 A N -1.115 121.377 122.820 -0.547 0.000 1.898 458 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 458 A C 2.295 179.770 177.584 -0.183 0.000 1.181 458 A CA 1.577 53.372 52.037 -0.404 0.000 0.620 458 A CB -1.240 17.763 19.000 0.005 0.000 0.819 458 A HN 0.596 nan 8.150 nan 0.000 0.442 459 C N -0.773 118.446 119.300 -0.135 0.000 2.425 459 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 459 C C 2.668 177.821 174.990 0.272 0.000 1.280 459 C CA 1.118 60.185 59.018 0.083 0.000 1.744 459 C CB -1.001 26.669 27.740 -0.117 0.000 1.989 459 C HN 0.629 nan 8.230 nan 0.000 0.491 460 E N 0.683 120.877 120.200 -0.009 0.000 2.072 460 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 460 E C 2.221 178.730 176.600 -0.151 0.000 0.985 460 E CA 1.224 57.590 56.400 -0.057 0.000 0.801 460 E CB -0.093 29.531 29.700 -0.127 0.000 0.750 460 E HN 0.465 nan 8.360 nan 0.000 0.452 461 V N -0.196 119.502 119.914 -0.360 0.000 2.453 461 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 461 V C 1.475 177.285 176.094 -0.473 0.000 1.048 461 V CA 1.147 63.105 62.300 -0.569 0.000 1.049 461 V CB -0.276 30.915 31.823 -1.053 0.000 0.672 461 V HN 0.371 nan 8.190 nan 0.000 0.457 462 W N -0.378 120.854 121.300 -0.113 0.000 2.991 462 W HA 0.337 4.997 4.660 -0.000 0.000 0.391 462 W C 1.831 178.216 176.519 -0.225 0.000 1.054 462 W CA -0.913 56.273 57.345 -0.265 0.000 1.856 462 W CB -0.249 28.846 29.460 -0.608 0.000 1.132 462 W HN 0.254 nan 8.180 nan 0.000 0.601 463 K N 1.240 121.667 120.400 0.046 0.000 2.044 463 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 463 K C 1.227 177.615 176.600 -0.353 0.000 1.049 463 K CA 1.621 57.747 56.287 -0.268 0.000 0.927 463 K CB 0.263 32.662 32.500 -0.168 0.000 0.713 463 K HN -0.090 nan 8.250 nan 0.000 0.443 464 E N 0.430 120.520 120.200 -0.182 0.000 2.479 464 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 464 E C -0.024 176.506 176.600 -0.117 0.000 1.049 464 E CA 0.131 56.435 56.400 -0.159 0.000 0.870 464 E CB 0.336 29.966 29.700 -0.117 0.000 0.944 464 E HN 0.241 nan 8.360 nan 0.000 0.492 465 I N 1.944 122.474 120.570 -0.066 0.000 2.312 465 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 465 I C 0.335 176.454 176.117 0.004 0.000 1.031 465 I CA -0.154 61.123 61.300 -0.038 0.000 1.293 465 I CB 0.233 38.266 38.000 0.055 0.000 1.403 465 I HN -0.259 nan 8.210 nan 0.000 0.484 466 K N 5.299 125.572 120.400 -0.211 0.000 2.443 466 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 466 K C -1.371 174.959 176.600 -0.450 0.000 0.972 466 K CA -0.532 55.667 56.287 -0.146 0.000 0.833 466 K CB 2.446 34.901 32.500 -0.076 0.000 1.317 466 K HN 0.165 nan 8.250 nan 0.000 0.441 467 F N 1.522 121.554 119.950 0.137 0.000 2.564 467 F HA 0.288 4.815 4.527 -0.000 0.000 0.368 467 F C -0.558 175.288 175.800 0.078 0.000 1.127 467 F CA -0.494 57.596 58.000 0.150 0.000 1.170 467 F CB 1.335 40.461 39.000 0.209 0.000 1.397 467 F HN 0.305 nan 8.300 nan 0.000 0.493 468 E N 3.027 123.181 120.200 -0.077 0.000 2.207 468 E HA 0.504 4.854 4.350 -0.000 0.000 0.250 468 E C -1.163 175.214 176.600 -0.372 0.000 0.890 468 E CA -0.360 55.972 56.400 -0.113 0.000 0.749 468 E CB 1.427 31.062 29.700 -0.109 0.000 1.193 468 E HN 0.269 nan 8.360 nan 0.000 0.423 469 F N 0.440 120.440 119.950 0.083 0.000 2.620 469 F HA 0.226 4.753 4.527 -0.000 0.000 0.320 469 F C 0.268 176.099 175.800 0.052 0.000 1.069 469 F CA -1.264 56.775 58.000 0.065 0.000 0.953 469 F CB 1.313 40.358 39.000 0.074 0.000 1.322 469 F HN 0.217 nan 8.300 nan 0.000 0.479 470 D N 0.799 121.345 120.400 0.242 0.000 2.450 470 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 470 D C -0.457 175.923 176.300 0.134 0.000 1.162 470 D CA 0.267 54.355 54.000 0.146 0.000 0.879 470 D CB 0.719 41.587 40.800 0.113 0.000 1.163 470 D HN 0.424 nan 8.370 nan 0.000 0.472 471 T N 5.997 120.614 114.554 0.105 0.000 2.799 471 T HA 0.062 4.412 4.350 -0.000 0.000 0.296 471 T C 1.490 176.236 174.700 0.077 0.000 0.947 471 T CA -0.704 61.451 62.100 0.092 0.000 1.141 471 T CB 0.627 69.546 68.868 0.084 0.000 0.891 471 T HN 0.308 nan 8.240 nan 0.000 0.533 472 I N 1.806 122.417 120.570 0.068 0.000 2.206 472 I HA 0.005 4.175 4.170 -0.000 0.000 0.239 472 I C 1.399 177.560 176.117 0.072 0.000 1.078 472 I CA 0.877 62.212 61.300 0.058 0.000 1.367 472 I CB -0.775 37.247 38.000 0.037 0.000 1.078 472 I HN 0.577 nan 8.210 nan 0.000 0.413 473 D N 2.901 123.351 120.400 0.084 0.000 2.441 473 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 473 D C 0.095 176.479 176.300 0.140 0.000 1.257 473 D CA 0.272 54.345 54.000 0.120 0.000 1.027 473 D CB -0.014 40.862 40.800 0.127 0.000 1.084 473 D HN 0.077 nan 8.370 nan 0.000 0.514 474 K N 2.129 122.601 120.400 0.119 0.000 2.109 474 K HA 0.412 4.732 4.320 -0.000 0.000 0.243 474 K C 0.494 177.162 176.600 0.113 0.000 1.006 474 K CA -0.944 55.405 56.287 0.104 0.000 0.917 474 K CB 1.324 33.868 32.500 0.073 0.000 1.081 474 K HN 0.306 nan 8.250 nan 0.000 0.468 475 L N 0.000 121.273 121.223 0.083 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.878 54.840 0.064 0.000 0.813 475 L CB 0.000 42.073 42.059 0.023 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502