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 1uzd_1_A DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF 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 0.000 177.613 177.584 0.049 0.000 1.274 11 A CA 0.000 52.053 52.037 0.026 0.000 0.836 11 A CB 0.000 19.012 19.000 0.020 0.000 0.831 12 G N 0.275 109.109 108.800 0.057 0.000 2.795 12 G HA2 0.636 4.599 3.960 0.004 0.000 0.267 12 G HA3 0.636 4.599 3.960 0.004 0.000 0.267 12 G C -0.564 174.439 174.900 0.172 0.000 1.362 12 G CA -0.737 44.422 45.100 0.098 0.000 1.048 12 G HN 1.263 nan 8.290 nan 0.000 0.547 13 F N 1.138 121.110 119.950 0.037 0.000 2.424 13 F HA 0.534 5.064 4.527 0.004 0.000 0.356 13 F C 0.233 176.049 175.800 0.026 0.000 1.110 13 F CA -1.167 56.865 58.000 0.053 0.000 1.161 13 F CB 0.988 40.047 39.000 0.098 0.000 1.115 13 F HN 0.099 nan 8.300 nan 0.000 0.507 14 K N 6.289 126.475 120.400 -0.357 0.000 2.507 14 K HA 0.583 4.906 4.320 0.004 0.000 0.253 14 K C -0.712 175.519 176.600 -0.615 0.000 0.969 14 K CA -0.572 55.419 56.287 -0.495 0.000 0.908 14 K CB 1.186 33.565 32.500 -0.201 0.000 1.127 14 K HN 0.821 nan 8.250 nan 0.000 0.437 15 A N 2.378 124.660 122.820 -0.896 0.000 2.483 15 A HA 0.550 4.872 4.320 0.004 0.000 0.238 15 A C 0.523 177.978 177.584 -0.214 0.000 1.070 15 A CA 1.000 52.748 52.037 -0.482 0.000 0.770 15 A CB 0.003 18.790 19.000 -0.355 0.000 1.008 15 A HN 0.966 nan 8.150 nan 0.000 0.497 16 G N -0.815 107.907 108.800 -0.131 0.000 2.381 16 G HA2 0.328 4.290 3.960 0.004 0.000 0.672 16 G HA3 0.328 4.290 3.960 0.004 0.000 0.672 16 G C -0.865 173.964 174.900 -0.118 0.000 1.324 16 G CA -0.461 44.577 45.100 -0.104 0.000 0.975 16 G HN 1.436 nan 8.290 nan 0.000 0.593 17 V N 1.521 121.389 119.914 -0.076 0.000 2.607 17 V HA 0.703 4.825 4.120 0.004 0.000 0.289 17 V C 0.698 176.752 176.094 -0.066 0.000 1.053 17 V CA 0.706 62.963 62.300 -0.072 0.000 0.996 17 V CB 1.259 33.104 31.823 0.038 0.000 0.995 17 V HN 1.122 nan 8.190 nan 0.000 0.476 18 K N 1.499 121.841 120.400 -0.098 0.000 2.522 18 K HA 0.553 4.875 4.320 0.004 0.000 0.275 18 K C -1.547 174.984 176.600 -0.116 0.000 1.006 18 K CA -1.050 55.192 56.287 -0.075 0.000 0.890 18 K CB 1.717 34.186 32.500 -0.051 0.000 1.475 18 K HN 0.348 nan 8.250 nan 0.000 0.441 19 D N 0.928 121.294 120.400 -0.057 0.000 2.414 19 D HA 0.050 4.693 4.640 0.004 0.000 0.242 19 D C 0.609 176.915 176.300 0.009 0.000 1.129 19 D CA 0.153 54.134 54.000 -0.032 0.000 0.885 19 D CB 0.249 41.068 40.800 0.031 0.000 1.198 19 D HN 0.435 nan 8.370 nan 0.000 0.437 20 Y N 1.151 121.515 120.300 0.106 0.000 2.274 20 Y HA -0.188 4.364 4.550 0.003 0.000 0.290 20 Y C 2.391 178.421 175.900 0.217 0.000 1.145 20 Y CA 1.118 59.326 58.100 0.180 0.000 1.203 20 Y CB -0.251 38.249 38.460 0.067 0.000 0.984 20 Y HN 0.455 nan 8.280 nan 0.000 0.533 21 R N 0.482 121.148 120.500 0.276 0.000 2.193 21 R HA -0.118 4.224 4.340 0.004 0.000 0.229 21 R C 1.501 177.917 176.300 0.193 0.000 1.110 21 R CA 1.488 57.725 56.100 0.227 0.000 0.988 21 R CB -0.983 29.392 30.300 0.125 0.000 0.871 21 R HN 0.354 nan 8.270 nan 0.000 0.458 22 L N 0.657 121.958 121.223 0.130 0.000 2.275 22 L HA -0.022 4.321 4.340 0.004 0.000 0.215 22 L C 1.382 178.255 176.870 0.005 0.000 1.119 22 L CA 1.247 56.125 54.840 0.063 0.000 0.790 22 L CB -0.098 41.980 42.059 0.033 0.000 0.919 22 L HN 0.286 nan 8.230 nan 0.000 0.443 23 T N -3.173 111.370 114.554 -0.018 0.000 2.987 23 T HA 0.069 4.421 4.350 0.004 0.000 0.248 23 T C 0.921 175.392 174.700 -0.381 0.000 0.997 23 T CA 0.252 62.180 62.100 -0.286 0.000 1.013 23 T CB 0.177 68.720 68.868 -0.543 0.000 1.077 23 T HN 0.105 nan 8.240 nan 0.000 0.483 24 Y N -0.351 119.993 120.300 0.075 0.000 2.481 24 Y HA 0.431 4.983 4.550 0.003 0.000 0.247 24 Y C -0.093 175.865 175.900 0.096 0.000 1.151 24 Y CA -1.266 56.862 58.100 0.047 0.000 1.238 24 Y CB 0.529 39.014 38.460 0.042 0.000 1.179 24 Y HN 0.158 nan 8.280 nan 0.000 0.524 25 Y N 2.345 122.700 120.300 0.091 0.000 2.385 25 Y HA 0.443 4.994 4.550 0.002 0.000 0.341 25 Y C -0.059 175.861 175.900 0.034 0.000 0.965 25 Y CA -1.538 56.593 58.100 0.052 0.000 1.180 25 Y CB 0.667 39.152 38.460 0.042 0.000 1.139 25 Y HN 0.034 nan 8.280 nan 0.000 0.502 26 T N 5.717 120.113 114.554 -0.263 0.000 3.226 26 T HA 0.296 4.648 4.350 0.004 0.000 0.378 26 T C -2.471 172.084 174.700 -0.242 0.000 1.380 26 T CA -1.860 60.087 62.100 -0.255 0.000 1.396 26 T CB 1.286 70.089 68.868 -0.109 0.000 1.044 26 T HN 0.447 nan 8.240 nan 0.000 0.586 27 P HA 0.139 nan 4.420 nan 0.000 0.242 27 P C 0.135 177.410 177.300 -0.041 0.000 1.197 27 P CA 0.514 63.466 63.100 -0.246 0.000 0.765 27 P CB 0.257 31.753 31.700 -0.340 0.000 0.936 28 D N -1.992 118.391 120.400 -0.028 0.000 2.398 28 D HA 0.020 4.663 4.640 0.004 0.000 0.210 28 D C 0.288 176.615 176.300 0.045 0.000 1.094 28 D CA -0.361 53.642 54.000 0.006 0.000 0.839 28 D CB -0.419 40.371 40.800 -0.016 0.000 0.963 28 D HN 0.158 nan 8.370 nan 0.000 0.506 29 Y N 1.872 122.143 120.300 -0.048 0.000 2.526 29 Y HA 0.124 4.675 4.550 0.003 0.000 0.330 29 Y C -0.130 175.714 175.900 -0.094 0.000 1.156 29 Y CA -0.196 57.865 58.100 -0.066 0.000 1.419 29 Y CB 0.584 39.009 38.460 -0.058 0.000 1.250 29 Y HN -0.332 nan 8.280 nan 0.000 0.540 30 V N 8.615 128.105 119.914 -0.706 0.000 2.364 30 V HA 0.208 4.331 4.120 0.004 0.000 0.272 30 V C -0.140 175.311 176.094 -1.071 0.000 1.036 30 V CA -0.767 61.153 62.300 -0.633 0.000 0.880 30 V CB 0.669 32.266 31.823 -0.377 0.000 0.991 30 V HN 0.741 nan 8.190 nan 0.000 0.460 31 V N 4.523 123.969 119.914 -0.781 0.000 2.843 31 V HA 0.427 4.549 4.120 0.004 0.000 0.305 31 V C 0.353 176.221 176.094 -0.376 0.000 1.065 31 V CA -0.440 61.490 62.300 -0.617 0.000 1.116 31 V CB 0.364 31.895 31.823 -0.487 0.000 0.968 31 V HN 0.861 nan 8.190 nan 0.000 0.487 32 R N 2.826 123.194 120.500 -0.220 0.000 2.536 32 R HA 0.364 4.706 4.340 0.004 0.000 0.279 32 R C 0.401 176.650 176.300 -0.084 0.000 1.001 32 R CA -0.580 55.444 56.100 -0.126 0.000 1.027 32 R CB 0.805 31.074 30.300 -0.051 0.000 1.096 32 R HN 0.772 nan 8.270 nan 0.000 0.502 33 D N 0.534 120.894 120.400 -0.065 0.000 2.309 33 D HA -0.116 4.527 4.640 0.004 0.000 0.212 33 D C 1.369 177.652 176.300 -0.029 0.000 0.968 33 D CA 1.550 55.523 54.000 -0.046 0.000 0.882 33 D CB 0.092 40.874 40.800 -0.029 0.000 0.918 33 D HN 0.643 nan 8.370 nan 0.000 0.503 34 T N -2.698 111.848 114.554 -0.013 0.000 3.086 34 T HA 0.040 4.393 4.350 0.004 0.000 0.250 34 T C 0.483 175.192 174.700 0.014 0.000 1.074 34 T CA -0.514 61.593 62.100 0.011 0.000 0.988 34 T CB 0.349 69.237 68.868 0.033 0.000 0.988 34 T HN -0.233 nan 8.240 nan 0.000 0.530 35 D N 1.699 122.103 120.400 0.006 0.000 2.424 35 D HA 0.331 4.973 4.640 0.004 0.000 0.244 35 D C -0.140 176.150 176.300 -0.017 0.000 1.134 35 D CA -0.413 53.609 54.000 0.035 0.000 0.881 35 D CB 0.672 41.495 40.800 0.040 0.000 1.191 35 D HN 0.205 nan 8.370 nan 0.000 0.445 36 I N 2.353 122.941 120.570 0.031 0.000 2.441 36 I HA 0.111 4.284 4.170 0.004 0.000 0.287 36 I C 0.064 176.222 176.117 0.068 0.000 1.049 36 I CA -0.036 61.228 61.300 -0.060 0.000 1.381 36 I CB 0.470 38.317 38.000 -0.255 0.000 1.409 36 I HN 0.063 nan 8.210 nan 0.000 0.523 37 L N 6.290 127.423 121.223 -0.150 0.000 2.329 37 L HA 0.859 5.201 4.340 0.004 0.000 0.279 37 L C -0.129 176.647 176.870 -0.155 0.000 1.014 37 L CA -0.776 53.965 54.840 -0.165 0.000 0.814 37 L CB 1.587 43.313 42.059 -0.556 0.000 1.257 37 L HN 0.650 nan 8.230 nan 0.000 0.424 38 A N 2.098 125.010 122.820 0.153 0.000 2.365 38 A HA 0.881 5.203 4.320 0.004 0.000 0.318 38 A C -0.625 177.013 177.584 0.090 0.000 1.091 38 A CA -0.549 51.515 52.037 0.046 0.000 0.763 38 A CB 1.705 20.665 19.000 -0.066 0.000 1.248 38 A HN 0.756 nan 8.150 nan 0.000 0.442 39 A N 1.782 124.528 122.820 -0.124 0.000 2.267 39 A HA 0.710 5.032 4.320 0.004 0.000 0.315 39 A C -1.178 176.036 177.584 -0.616 0.000 1.297 39 A CA -0.281 51.457 52.037 -0.498 0.000 0.865 39 A CB -0.198 18.344 19.000 -0.763 0.000 1.165 39 A HN 0.610 nan 8.150 nan 0.000 0.513 40 F N 1.665 121.422 119.950 -0.322 0.000 2.404 40 F HA 0.443 4.972 4.527 0.004 0.000 0.354 40 F C 0.954 176.613 175.800 -0.236 0.000 1.122 40 F CA -0.336 57.515 58.000 -0.250 0.000 1.080 40 F CB 1.530 40.393 39.000 -0.227 0.000 1.131 40 F HN 0.603 nan 8.300 nan 0.000 0.471 41 R N 5.208 125.703 120.500 -0.009 0.000 2.248 41 R HA 0.430 4.772 4.340 0.004 0.000 0.328 41 R C -0.921 175.398 176.300 0.031 0.000 1.067 41 R CA -0.167 55.939 56.100 0.010 0.000 0.924 41 R CB 0.468 30.776 30.300 0.012 0.000 1.013 41 R HN 0.838 nan 8.270 nan 0.000 0.454 42 M N 3.540 123.167 119.600 0.045 0.000 2.321 42 M HA 0.296 4.778 4.480 0.004 0.000 0.315 42 M C -1.254 175.101 176.300 0.092 0.000 1.052 42 M CA -0.338 54.974 55.300 0.020 0.000 0.936 42 M CB 2.377 34.971 32.600 -0.010 0.000 1.639 42 M HN 0.455 nan 8.290 nan 0.000 0.433 43 T N 5.924 120.515 114.554 0.061 0.000 2.977 43 T HA 0.462 4.814 4.350 0.004 0.000 0.346 43 T C -2.672 172.068 174.700 0.067 0.000 1.140 43 T CA -1.125 61.028 62.100 0.088 0.000 1.040 43 T CB 0.834 69.745 68.868 0.070 0.000 1.046 43 T HN 0.397 nan 8.240 nan 0.000 0.494 44 P HA 0.156 nan 4.420 nan 0.000 0.272 44 P C 0.085 177.411 177.300 0.043 0.000 1.223 44 P CA -0.603 62.518 63.100 0.036 0.000 0.784 44 P CB 0.565 32.272 31.700 0.013 0.000 0.923 45 Q N 2.610 122.428 119.800 0.030 0.000 2.421 45 Q HA 0.125 4.468 4.340 0.004 0.000 0.255 45 Q C -1.885 174.132 176.000 0.028 0.000 1.013 45 Q CA -1.264 54.557 55.803 0.030 0.000 0.895 45 Q CB -0.566 28.189 28.738 0.027 0.000 1.271 45 Q HN 0.368 nan 8.270 nan 0.000 0.460 46 P HA -0.071 nan 4.420 nan 0.000 0.262 46 P C 0.528 177.840 177.300 0.019 0.000 1.182 46 P CA 0.926 64.042 63.100 0.026 0.000 0.761 46 P CB 0.293 32.006 31.700 0.022 0.000 0.795 47 G N 1.497 110.306 108.800 0.016 0.000 2.179 47 G HA2 -0.205 3.758 3.960 0.004 0.000 0.260 47 G HA3 -0.205 3.758 3.960 0.004 0.000 0.260 47 G C -0.072 174.830 174.900 0.004 0.000 0.977 47 G CA -0.073 45.033 45.100 0.010 0.000 0.641 47 G HN 0.545 nan 8.290 nan 0.000 0.533 48 V N 2.603 122.517 119.914 -0.001 0.000 2.364 48 V HA 0.451 4.573 4.120 0.004 0.000 0.272 48 V C -1.554 174.506 176.094 -0.057 0.000 1.036 48 V CA -1.577 60.714 62.300 -0.016 0.000 0.880 48 V CB 1.406 33.225 31.823 -0.005 0.000 0.991 48 V HN 0.147 nan 8.190 nan 0.000 0.460 49 P HA 0.174 nan 4.420 nan 0.000 0.268 49 P C -1.952 175.207 177.300 -0.234 0.000 1.205 49 P CA -1.388 61.631 63.100 -0.136 0.000 0.771 49 P CB 0.240 31.872 31.700 -0.114 0.000 0.858 50 P HA -0.199 nan 4.420 nan 0.000 0.216 50 P C 0.942 177.972 177.300 -0.450 0.000 1.150 50 P CA 1.614 64.374 63.100 -0.565 0.000 0.843 50 P CB 0.137 31.192 31.700 -1.074 0.000 0.787 51 E N -0.007 119.915 120.200 -0.463 0.000 2.072 51 E HA -0.193 4.159 4.350 0.004 0.000 0.191 51 E C 2.099 178.454 176.600 -0.409 0.000 0.985 51 E CA 1.125 57.132 56.400 -0.654 0.000 0.801 51 E CB -0.796 28.405 29.700 -0.832 0.000 0.750 51 E HN 0.267 nan 8.360 nan 0.000 0.452 52 E N 0.250 120.307 120.200 -0.238 0.000 2.106 52 E HA -0.143 4.209 4.350 0.004 0.000 0.192 52 E C 1.831 178.363 176.600 -0.112 0.000 0.984 52 E CA 0.941 57.286 56.400 -0.091 0.000 0.806 52 E CB -0.565 29.122 29.700 -0.023 0.000 0.750 52 E HN 0.286 nan 8.360 nan 0.000 0.458 53 C N -0.391 118.801 119.300 -0.180 0.000 2.432 53 C HA -0.012 4.450 4.460 0.004 0.000 0.277 53 C C 2.669 177.481 174.990 -0.295 0.000 1.249 53 C CA 1.452 60.338 59.018 -0.220 0.000 1.725 53 C CB -1.372 26.242 27.740 -0.210 0.000 2.028 53 C HN 0.674 nan 8.230 nan 0.000 0.477 54 G N -0.289 108.349 108.800 -0.270 0.000 2.418 54 G HA2 -0.060 3.902 3.960 0.004 0.000 0.217 54 G HA3 -0.060 3.902 3.960 0.004 0.000 0.217 54 G C 1.927 176.697 174.900 -0.217 0.000 1.158 54 G CA 1.081 46.038 45.100 -0.238 0.000 0.771 54 G HN 0.698 nan 8.290 nan 0.000 0.545 55 A N 1.174 123.903 122.820 -0.151 0.000 1.902 55 A HA 0.258 4.580 4.320 0.004 0.000 0.217 55 A C 2.815 180.205 177.584 -0.324 0.000 1.181 55 A CA 2.255 54.263 52.037 -0.048 0.000 0.623 55 A CB -0.771 18.308 19.000 0.131 0.000 0.818 55 A HN 0.775 nan 8.150 nan 0.000 0.443 56 A N -0.578 121.930 122.820 -0.521 0.000 1.902 56 A HA -0.011 4.311 4.320 0.004 0.000 0.217 56 A C 2.231 179.205 177.584 -1.016 0.000 1.181 56 A CA 1.791 53.156 52.037 -1.121 0.000 0.623 56 A CB -0.961 17.508 19.000 -0.884 0.000 0.818 56 A HN 0.391 nan 8.150 nan 0.000 0.443 57 V N -0.190 119.271 119.914 -0.754 0.000 2.343 57 V HA -0.257 3.865 4.120 0.004 0.000 0.247 57 V C 3.040 178.814 176.094 -0.532 0.000 1.051 57 V CA 2.016 63.878 62.300 -0.730 0.000 1.036 57 V CB -1.152 30.193 31.823 -0.797 0.000 0.654 57 V HN 0.625 nan 8.190 nan 0.000 0.451 58 A N -0.288 122.282 122.820 -0.417 0.000 1.898 58 A HA -0.029 4.293 4.320 0.004 0.000 0.216 58 A C 2.401 179.764 177.584 -0.368 0.000 1.181 58 A CA 1.896 53.772 52.037 -0.269 0.000 0.620 58 A CB -0.685 18.230 19.000 -0.143 0.000 0.819 58 A HN 0.547 nan 8.150 nan 0.000 0.442 59 A N -0.369 122.015 122.820 -0.726 0.000 1.873 59 A HA -0.113 4.209 4.320 0.004 0.000 0.215 59 A C 1.874 179.115 177.584 -0.572 0.000 1.186 59 A CA 1.490 52.831 52.037 -1.159 0.000 0.616 59 A CB -0.382 17.759 19.000 -1.432 0.000 0.823 59 A HN 0.463 nan 8.150 nan 0.000 0.442 60 E N 0.367 120.248 120.200 -0.532 0.000 2.481 60 E HA -0.037 4.316 4.350 0.004 0.000 0.195 60 E C 1.474 177.981 176.600 -0.155 0.000 1.047 60 E CA 0.884 57.107 56.400 -0.295 0.000 0.867 60 E CB -0.046 29.428 29.700 -0.378 0.000 0.858 60 E HN 0.713 nan 8.360 nan 0.000 0.513 61 S N -0.704 114.915 115.700 -0.136 0.000 2.557 61 S HA 0.113 4.585 4.470 0.004 0.000 0.223 61 S C 1.433 176.089 174.600 0.093 0.000 0.969 61 S CA 0.289 58.502 58.200 0.022 0.000 0.927 61 S CB 0.295 63.572 63.200 0.129 0.000 0.806 61 S HN 0.148 nan 8.310 nan 0.000 0.489 62 S N 1.405 117.126 115.700 0.036 0.000 4.207 62 S HA 0.167 4.639 4.470 0.004 0.000 0.177 62 S C 1.368 175.978 174.600 0.017 0.000 0.981 62 S CA 0.575 58.813 58.200 0.065 0.000 1.097 62 S CB -0.219 63.082 63.200 0.168 0.000 1.525 62 S HN 0.518 nan 8.310 nan 0.000 0.686 63 T N -1.034 113.543 114.554 0.039 0.000 2.969 63 T HA 0.465 4.817 4.350 0.004 0.000 0.258 63 T C 0.837 175.583 174.700 0.078 0.000 0.962 63 T CA 0.387 62.529 62.100 0.071 0.000 0.903 63 T CB 0.059 69.024 68.868 0.162 0.000 1.177 63 T HN 0.710 nan 8.240 nan 0.000 0.511 64 G N 0.481 109.292 108.800 0.019 0.000 2.437 64 G HA2 0.548 4.510 3.960 0.004 0.000 0.319 64 G HA3 0.548 4.510 3.960 0.004 0.000 0.319 64 G C -0.715 174.244 174.900 0.098 0.000 1.158 64 G CA -0.179 44.965 45.100 0.074 0.000 0.899 64 G HN 0.285 nan 8.290 nan 0.000 0.502 65 T N -0.764 113.881 114.554 0.152 0.000 2.676 65 T HA 0.423 4.776 4.350 0.004 0.000 0.269 65 T C 0.740 175.591 174.700 0.251 0.000 0.952 65 T CA -0.464 61.771 62.100 0.224 0.000 1.040 65 T CB 0.745 69.702 68.868 0.148 0.000 1.352 65 T HN 0.675 nan 8.240 nan 0.000 0.554 66 W N 0.779 122.185 121.300 0.177 0.000 2.800 66 W HA 0.304 4.966 4.660 0.003 0.000 0.249 66 W C 0.325 176.831 176.519 -0.022 0.000 1.294 66 W CA 0.436 57.845 57.345 0.107 0.000 1.402 66 W CB -1.163 28.365 29.460 0.112 0.000 1.126 66 W HN 0.553 nan 8.180 nan 0.000 0.652 67 T N 0.738 114.808 114.554 -0.806 0.000 2.864 67 T HA 0.342 4.694 4.350 0.004 0.000 0.299 67 T C -0.468 173.998 174.700 -0.390 0.000 1.166 67 T CA -0.311 61.342 62.100 -0.745 0.000 1.007 67 T CB 1.821 69.842 68.868 -1.411 0.000 1.219 67 T HN -0.212 nan 8.240 nan 0.000 0.506 68 T N 2.530 116.968 114.554 -0.194 0.000 2.870 68 T HA 0.470 4.823 4.350 0.004 0.000 0.300 68 T C 0.162 174.916 174.700 0.091 0.000 0.989 68 T CA -0.331 61.766 62.100 -0.006 0.000 1.139 68 T CB 0.246 69.159 68.868 0.075 0.000 0.920 68 T HN 0.714 nan 8.240 nan 0.000 0.537 69 V N 2.995 122.927 119.914 0.030 0.000 2.555 69 V HA 0.489 4.611 4.120 0.004 0.000 0.302 69 V C 1.119 177.050 176.094 -0.272 0.000 1.038 69 V CA -1.165 61.072 62.300 -0.106 0.000 0.887 69 V CB 1.387 33.071 31.823 -0.233 0.000 0.991 69 V HN 1.052 nan 8.190 nan 0.000 0.434 70 W N 2.640 123.503 121.300 -0.728 0.000 2.425 70 W HA -0.104 4.558 4.660 0.003 0.000 0.277 70 W C 1.502 177.778 176.519 -0.405 0.000 1.231 70 W CA 1.561 58.301 57.345 -1.009 0.000 1.248 70 W CB -1.712 26.819 29.460 -1.549 0.000 1.117 70 W HN 0.769 nan 8.180 nan 0.000 0.568 71 T N -0.783 113.059 114.554 -1.188 0.000 2.897 71 T HA -0.253 4.099 4.350 0.004 0.000 0.271 71 T C 1.164 175.629 174.700 -0.392 0.000 1.084 71 T CA 1.717 63.231 62.100 -0.978 0.000 1.123 71 T CB -0.663 67.589 68.868 -1.027 0.000 0.865 71 T HN -0.060 nan 8.240 nan 0.000 0.496 72 D N 2.133 122.377 120.400 -0.261 0.000 2.149 72 D HA -0.079 4.563 4.640 0.004 0.000 0.194 72 D C 2.349 178.620 176.300 -0.048 0.000 1.001 72 D CA 1.608 55.544 54.000 -0.108 0.000 0.849 72 D CB -0.979 39.795 40.800 -0.043 0.000 0.939 72 D HN 0.611 nan 8.370 nan 0.000 0.449 73 G N 0.033 108.822 108.800 -0.019 0.000 2.559 73 G HA2 -0.123 3.839 3.960 0.004 0.000 0.216 73 G HA3 -0.123 3.839 3.960 0.004 0.000 0.216 73 G C 1.628 176.549 174.900 0.034 0.000 1.126 73 G CA -0.034 45.086 45.100 0.034 0.000 0.778 73 G HN 0.272 nan 8.290 nan 0.000 0.543 74 L N -0.237 120.990 121.223 0.006 0.000 2.376 74 L HA 0.126 4.469 4.340 0.004 0.000 0.219 74 L C 1.673 178.550 176.870 0.011 0.000 1.133 74 L CA 0.500 55.347 54.840 0.012 0.000 0.816 74 L CB -0.027 42.019 42.059 -0.021 0.000 0.933 74 L HN 0.219 nan 8.230 nan 0.000 0.449 75 T N -2.477 112.083 114.554 0.011 0.000 2.724 75 T HA 0.269 4.622 4.350 0.004 0.000 0.274 75 T C -0.460 174.290 174.700 0.083 0.000 0.984 75 T CA -0.464 61.673 62.100 0.061 0.000 1.024 75 T CB 1.986 70.882 68.868 0.048 0.000 1.320 75 T HN -0.147 nan 8.240 nan 0.000 0.555 76 S N 1.875 117.663 115.700 0.147 0.000 2.528 76 S HA 0.328 4.800 4.470 0.004 0.000 0.303 76 S C 1.053 175.702 174.600 0.082 0.000 1.123 76 S CA -0.708 57.530 58.200 0.063 0.000 1.138 76 S CB 0.051 63.239 63.200 -0.020 0.000 0.984 76 S HN 0.570 nan 8.310 nan 0.000 0.474 77 L N 4.373 125.627 121.223 0.052 0.000 2.081 77 L HA -0.056 4.287 4.340 0.004 0.000 0.212 77 L C 1.804 178.656 176.870 -0.031 0.000 1.080 77 L CA 1.951 56.813 54.840 0.036 0.000 0.754 77 L CB -0.548 41.499 42.059 -0.019 0.000 0.893 77 L HN 0.593 nan 8.230 nan 0.000 0.433 78 D N -1.079 119.277 120.400 -0.073 0.000 2.123 78 D HA -0.231 4.411 4.640 0.004 0.000 0.196 78 D C 2.324 178.541 176.300 -0.139 0.000 0.992 78 D CA 1.102 55.038 54.000 -0.105 0.000 0.833 78 D CB -0.124 40.625 40.800 -0.085 0.000 0.954 78 D HN 0.302 nan 8.370 nan 0.000 0.455 79 R N -0.790 119.583 120.500 -0.212 0.000 2.092 79 R HA -0.128 4.214 4.340 0.004 0.000 0.231 79 R C 1.511 177.553 176.300 -0.430 0.000 1.119 79 R CA 1.100 56.965 56.100 -0.393 0.000 0.970 79 R CB 0.011 29.920 30.300 -0.653 0.000 0.864 79 R HN 0.252 nan 8.270 nan 0.000 0.440 80 Y N 0.533 120.817 120.300 -0.026 0.000 2.507 80 Y HA 0.124 4.677 4.550 0.004 0.000 0.263 80 Y C 0.279 176.177 175.900 -0.004 0.000 1.093 80 Y CA -0.168 57.920 58.100 -0.019 0.000 1.285 80 Y CB 0.109 38.555 38.460 -0.024 0.000 1.115 80 Y HN -0.062 nan 8.280 nan 0.000 0.533 81 K N 1.445 121.913 120.400 0.114 0.000 2.436 81 K HA 0.250 4.572 4.320 0.004 0.000 0.275 81 K C 0.573 177.213 176.600 0.067 0.000 0.999 81 K CA 0.190 56.560 56.287 0.138 0.000 0.980 81 K CB 0.567 33.105 32.500 0.063 0.000 0.919 81 K HN 0.161 nan 8.250 nan 0.000 0.484 82 G N 2.751 111.617 108.800 0.110 0.000 2.527 82 G HA2 0.217 4.179 3.960 0.004 0.000 0.248 82 G HA3 0.217 4.179 3.960 0.004 0.000 0.248 82 G C -0.790 174.081 174.900 -0.048 0.000 1.231 82 G CA -0.844 44.202 45.100 -0.089 0.000 0.838 82 G HN 0.668 nan 8.290 nan 0.000 0.570 83 R N 0.324 120.718 120.500 -0.176 0.000 2.514 83 R HA 0.280 4.622 4.340 0.004 0.000 0.296 83 R C -1.031 175.290 176.300 0.034 0.000 1.012 83 R CA -0.645 55.398 56.100 -0.096 0.000 0.897 83 R CB 1.815 31.904 30.300 -0.352 0.000 1.184 83 R HN 0.545 nan 8.270 nan 0.000 0.440 84 C N 5.112 124.473 119.300 0.102 0.000 2.540 84 C HA 0.221 4.683 4.460 0.004 0.000 0.377 84 C C 1.005 176.132 174.990 0.228 0.000 1.274 84 C CA -0.385 58.727 59.018 0.157 0.000 1.718 84 C CB -1.108 26.731 27.740 0.164 0.000 2.391 84 C HN 0.990 nan 8.230 nan 0.000 0.565 85 Y N 2.102 122.501 120.300 0.165 0.000 2.445 85 Y HA 0.534 5.086 4.550 0.003 0.000 0.247 85 Y C 0.153 176.143 175.900 0.150 0.000 1.129 85 Y CA -0.419 57.758 58.100 0.127 0.000 1.251 85 Y CB 0.028 38.610 38.460 0.204 0.000 1.176 85 Y HN 0.532 nan 8.280 nan 0.000 0.522 86 D N 0.500 120.836 120.400 -0.106 0.000 2.836 86 D HA 0.437 5.079 4.640 0.004 0.000 0.215 86 D C -1.726 174.673 176.300 0.165 0.000 1.255 86 D CA -0.348 53.657 54.000 0.009 0.000 0.822 86 D CB 1.795 42.480 40.800 -0.193 0.000 1.656 86 D HN 0.188 nan 8.370 nan 0.000 0.511 87 I N 2.543 123.235 120.570 0.202 0.000 2.497 87 I HA 0.273 4.446 4.170 0.004 0.000 0.284 87 I C -0.371 175.875 176.117 0.215 0.000 1.060 87 I CA -0.578 60.839 61.300 0.194 0.000 1.071 87 I CB 1.875 39.920 38.000 0.075 0.000 1.216 87 I HN 0.162 nan 8.210 nan 0.000 0.442 88 E N 7.448 127.807 120.200 0.265 0.000 2.204 88 E HA 0.420 4.772 4.350 0.004 0.000 0.276 88 E C -2.456 174.283 176.600 0.232 0.000 0.974 88 E CA -1.878 54.655 56.400 0.222 0.000 0.815 88 E CB 1.382 31.214 29.700 0.220 0.000 1.119 88 E HN 0.229 nan 8.360 nan 0.000 0.393 89 P HA 0.051 nan 4.420 nan 0.000 0.277 89 P C -0.702 176.567 177.300 -0.051 0.000 1.240 89 P CA -0.409 62.688 63.100 -0.004 0.000 0.798 89 P CB 0.629 32.323 31.700 -0.009 0.000 0.979 90 V N 4.235 124.059 119.914 -0.151 0.000 2.432 90 V HA 0.219 4.341 4.120 0.004 0.000 0.275 90 V C -1.975 174.074 176.094 -0.074 0.000 1.043 90 V CA -1.677 60.576 62.300 -0.079 0.000 0.925 90 V CB 0.556 32.333 31.823 -0.077 0.000 0.985 90 V HN 0.544 nan 8.190 nan 0.000 0.466 91 P HA 0.185 nan 4.420 nan 0.000 0.262 91 P C 0.786 178.067 177.300 -0.031 0.000 1.199 91 P CA 1.079 64.161 63.100 -0.030 0.000 0.763 91 P CB 0.282 31.971 31.700 -0.018 0.000 0.790 92 G N 1.714 110.494 108.800 -0.033 0.000 2.160 92 G HA2 -0.187 3.775 3.960 0.004 0.000 0.244 92 G HA3 -0.187 3.775 3.960 0.004 0.000 0.244 92 G C -0.243 174.636 174.900 -0.035 0.000 1.022 92 G CA -0.394 44.690 45.100 -0.027 0.000 0.741 92 G HN 0.534 nan 8.290 nan 0.000 0.508 93 E N -0.340 119.823 120.200 -0.062 0.000 2.290 93 E HA 0.232 4.584 4.350 0.004 0.000 0.274 93 E C -0.018 176.515 176.600 -0.112 0.000 0.889 93 E CA -0.740 55.614 56.400 -0.077 0.000 0.760 93 E CB 1.279 30.924 29.700 -0.091 0.000 1.206 93 E HN 0.195 nan 8.360 nan 0.000 0.419 94 D N 0.904 121.257 120.400 -0.079 0.000 2.234 94 D HA -0.076 4.567 4.640 0.004 0.000 0.205 94 D C 0.615 176.858 176.300 -0.095 0.000 0.962 94 D CA 0.788 54.746 54.000 -0.069 0.000 0.855 94 D CB 0.473 41.260 40.800 -0.022 0.000 0.951 94 D HN 0.197 nan 8.370 nan 0.000 0.500 95 N N 0.221 118.857 118.700 -0.108 0.000 2.451 95 N HA 0.042 4.784 4.740 0.004 0.000 0.271 95 N C -1.089 174.360 175.510 -0.102 0.000 1.410 95 N CA -0.008 53.014 53.050 -0.045 0.000 0.884 95 N CB 0.637 39.149 38.487 0.041 0.000 1.332 95 N HN -0.043 nan 8.380 nan 0.000 0.498 96 Q N 0.318 119.903 119.800 -0.359 0.000 2.356 96 Q HA 0.381 4.723 4.340 0.004 0.000 0.270 96 Q C -1.479 174.187 176.000 -0.557 0.000 1.058 96 Q CA -0.665 54.982 55.803 -0.260 0.000 0.802 96 Q CB 1.939 30.601 28.738 -0.126 0.000 1.303 96 Q HN 0.218 nan 8.270 nan 0.000 0.444 97 Y N 1.012 121.310 120.300 -0.003 0.000 2.545 97 Y HA 0.459 5.011 4.550 0.003 0.000 0.348 97 Y C -0.261 175.631 175.900 -0.014 0.000 1.002 97 Y CA -1.137 56.962 58.100 -0.002 0.000 1.039 97 Y CB 1.411 39.861 38.460 -0.017 0.000 1.271 97 Y HN 0.410 nan 8.280 nan 0.000 0.467 98 I N 2.521 123.173 120.570 0.138 0.000 2.312 98 I HA 0.483 4.655 4.170 0.004 0.000 0.290 98 I C 0.011 176.111 176.117 -0.028 0.000 1.008 98 I CA -0.796 60.501 61.300 -0.006 0.000 1.226 98 I CB 0.491 38.475 38.000 -0.026 0.000 1.371 98 I HN 0.694 nan 8.210 nan 0.000 0.468 99 A N 7.349 130.118 122.820 -0.085 0.000 2.276 99 A HA 0.655 4.977 4.320 0.004 0.000 0.316 99 A C -1.226 176.274 177.584 -0.139 0.000 1.229 99 A CA -0.375 51.641 52.037 -0.035 0.000 0.851 99 A CB 0.362 19.351 19.000 -0.018 0.000 1.165 99 A HN 0.531 nan 8.150 nan 0.000 0.513 100 Y N 1.518 121.763 120.300 -0.092 0.000 2.328 100 Y HA 0.492 5.044 4.550 0.003 0.000 0.337 100 Y C 0.109 175.894 175.900 -0.192 0.000 1.008 100 Y CA -0.374 57.615 58.100 -0.184 0.000 1.129 100 Y CB 1.855 39.976 38.460 -0.565 0.000 1.185 100 Y HN 0.393 nan 8.280 nan 0.000 0.476 101 V N 2.939 122.997 119.914 0.241 0.000 2.588 101 V HA 0.797 4.919 4.120 0.004 0.000 0.304 101 V C -0.419 175.787 176.094 0.186 0.000 1.042 101 V CA -1.092 61.307 62.300 0.165 0.000 0.877 101 V CB 1.651 33.502 31.823 0.046 0.000 0.996 101 V HN 0.846 nan 8.190 nan 0.000 0.425 102 A N 4.226 127.105 122.820 0.099 0.000 2.288 102 A HA 0.887 5.209 4.320 0.004 0.000 0.320 102 A C -1.280 176.162 177.584 -0.238 0.000 1.217 102 A CA -0.333 51.712 52.037 0.014 0.000 0.840 102 A CB 0.573 19.605 19.000 0.054 0.000 1.179 102 A HN 0.723 nan 8.150 nan 0.000 0.504 106 D N 1.586 122.080 120.400 0.156 0.000 2.263 106 D HA -0.032 4.610 4.640 0.004 0.000 0.208 106 D C 2.016 178.356 176.300 0.066 0.000 0.971 106 D CA 1.273 55.367 54.000 0.157 0.000 0.867 106 D CB 0.039 40.996 40.800 0.262 0.000 0.929 106 D HN 0.435 nan 8.370 nan 0.000 0.492 107 L N -0.812 120.361 121.223 -0.083 0.000 2.376 107 L HA 0.007 4.349 4.340 0.004 0.000 0.219 107 L C 0.152 176.683 176.870 -0.565 0.000 1.133 107 L CA 0.339 54.934 54.840 -0.409 0.000 0.816 107 L CB -0.100 41.531 42.059 -0.714 0.000 0.933 107 L HN -0.110 nan 8.230 nan 0.000 0.449 108 F N -0.442 119.483 119.950 -0.041 0.000 2.480 108 F HA 0.306 4.836 4.527 0.003 0.000 0.329 108 F C 0.614 176.463 175.800 0.081 0.000 1.091 108 F CA -1.158 56.818 58.000 -0.041 0.000 0.972 108 F CB 1.110 39.931 39.000 -0.299 0.000 1.150 108 F HN -0.193 nan 8.300 nan 0.000 0.467 109 E N 1.861 122.235 120.200 0.290 0.000 2.316 109 E HA 0.113 4.465 4.350 0.004 0.000 0.275 109 E C -0.746 175.998 176.600 0.241 0.000 1.029 109 E CA -0.534 55.983 56.400 0.196 0.000 0.871 109 E CB 0.560 30.327 29.700 0.112 0.000 1.022 109 E HN 0.515 nan 8.360 nan 0.000 0.418 110 E N 2.520 122.790 120.200 0.117 0.000 2.558 110 E HA 0.123 4.475 4.350 0.004 0.000 0.255 110 E C 0.871 177.226 176.600 -0.409 0.000 0.968 110 E CA 1.311 57.654 56.400 -0.094 0.000 0.939 110 E CB 0.428 30.084 29.700 -0.072 0.000 0.921 110 E HN 0.811 nan 8.360 nan 0.000 0.477 111 G N 2.731 110.862 108.800 -1.115 0.000 2.166 111 G HA2 -0.335 3.627 3.960 0.004 0.000 0.260 111 G HA3 -0.335 3.627 3.960 0.004 0.000 0.260 111 G C 0.303 174.768 174.900 -0.724 0.000 0.986 111 G CA 0.485 44.713 45.100 -1.453 0.000 0.683 111 G HN 0.537 nan 8.290 nan 0.000 0.527 112 S N -0.486 115.031 115.700 -0.304 0.000 2.577 112 S HA 0.525 4.998 4.470 0.004 0.000 0.294 112 S C 1.506 176.278 174.600 0.286 0.000 1.161 112 S CA 0.085 58.338 58.200 0.088 0.000 1.143 112 S CB 1.223 64.473 63.200 0.084 0.000 0.991 112 S HN 0.556 nan 8.310 nan 0.000 0.475 113 V N 4.790 124.854 119.914 0.249 0.000 2.490 113 V HA -0.123 4.000 4.120 0.004 0.000 0.250 113 V C 2.580 178.551 176.094 -0.204 0.000 1.061 113 V CA 2.364 64.610 62.300 -0.089 0.000 1.064 113 V CB -1.019 30.478 31.823 -0.542 0.000 0.670 113 V HN 0.820 nan 8.190 nan 0.000 0.461 114 T N 0.082 114.588 114.554 -0.079 0.000 2.665 114 T HA -0.261 4.091 4.350 0.004 0.000 0.268 114 T C 1.932 176.707 174.700 0.125 0.000 1.035 114 T CA 2.005 64.124 62.100 0.032 0.000 1.151 114 T CB -0.493 68.437 68.868 0.104 0.000 0.862 114 T HN 0.588 nan 8.240 nan 0.000 0.438 115 N N 0.421 119.215 118.700 0.158 0.000 2.166 115 N HA -0.087 4.655 4.740 0.004 0.000 0.186 115 N C 2.115 177.793 175.510 0.280 0.000 1.019 115 N CA 1.115 54.283 53.050 0.196 0.000 0.856 115 N CB -0.211 38.395 38.487 0.198 0.000 0.993 115 N HN 0.391 nan 8.380 nan 0.000 0.426 116 M N -0.236 119.572 119.600 0.347 0.000 2.086 116 M HA -0.180 4.302 4.480 0.004 0.000 0.261 116 M C 1.582 178.060 176.300 0.296 0.000 1.067 116 M CA 1.570 57.084 55.300 0.356 0.000 1.116 116 M CB -0.177 32.559 32.600 0.226 0.000 1.348 116 M HN 0.046 nan 8.290 nan 0.000 0.407 117 F N 0.494 120.442 119.950 -0.004 0.000 2.134 117 F HA -0.179 4.351 4.527 0.004 0.000 0.299 117 F C 2.553 178.378 175.800 0.042 0.000 1.097 117 F CA 1.799 59.794 58.000 -0.008 0.000 1.264 117 F CB -1.339 37.637 39.000 -0.040 0.000 1.001 117 F HN 0.187 nan 8.300 nan 0.000 0.479 118 T N -1.104 113.592 114.554 0.237 0.000 2.720 118 T HA -0.196 4.156 4.350 0.004 0.000 0.268 118 T C 2.365 177.123 174.700 0.098 0.000 1.037 118 T CA 1.787 63.977 62.100 0.150 0.000 1.144 118 T CB -0.489 68.454 68.868 0.125 0.000 0.864 118 T HN 0.156 nan 8.240 nan 0.000 0.444 119 S N 0.697 116.444 115.700 0.079 0.000 2.338 119 S HA 0.072 4.544 4.470 0.004 0.000 0.218 119 S C 2.063 176.665 174.600 0.004 0.000 1.032 119 S CA 0.890 59.091 58.200 0.002 0.000 0.999 119 S CB -0.323 62.822 63.200 -0.092 0.000 0.905 119 S HN 0.398 nan 8.310 nan 0.000 0.439 120 I N 1.378 121.937 120.570 -0.018 0.000 2.439 120 I HA -0.054 4.118 4.170 0.004 0.000 0.251 120 I C 1.481 177.719 176.117 0.202 0.000 1.139 120 I CA 0.881 62.186 61.300 0.008 0.000 1.438 120 I CB -0.023 37.896 38.000 -0.135 0.000 1.085 120 I HN 0.245 nan 8.210 nan 0.000 0.427 121 V N -2.868 117.110 119.914 0.107 0.000 3.159 121 V HA 0.487 4.610 4.120 0.004 0.000 0.333 121 V C 1.488 177.667 176.094 0.142 0.000 1.424 121 V CA 0.205 62.618 62.300 0.188 0.000 1.125 121 V CB -0.391 31.327 31.823 -0.175 0.000 1.075 121 V HN 0.213 nan 8.190 nan 0.000 0.482 122 G N 1.831 110.716 108.800 0.142 0.000 2.464 122 G HA2 -0.139 3.824 3.960 0.004 0.000 0.214 122 G HA3 -0.139 3.824 3.960 0.004 0.000 0.214 122 G C 1.172 176.162 174.900 0.151 0.000 1.218 122 G CA 1.305 46.479 45.100 0.124 0.000 0.794 122 G HN 0.545 nan 8.290 nan 0.000 0.542 123 N N -0.346 118.458 118.700 0.173 0.000 2.317 123 N HA 0.010 4.752 4.740 0.004 0.000 0.199 123 N C 2.255 177.932 175.510 0.278 0.000 1.145 123 N CA 0.873 54.048 53.050 0.207 0.000 0.882 123 N CB 0.469 39.075 38.487 0.199 0.000 1.113 123 N HN 0.289 nan 8.380 nan 0.000 0.486 124 V N -1.314 118.711 119.914 0.184 0.000 2.626 124 V HA -0.024 4.098 4.120 0.004 0.000 0.252 124 V C 1.656 177.761 176.094 0.019 0.000 1.067 124 V CA 1.208 63.488 62.300 -0.034 0.000 1.081 124 V CB -1.159 30.429 31.823 -0.392 0.000 0.686 124 V HN -0.082 nan 8.190 nan 0.000 0.468 125 F N 2.483 122.462 119.950 0.048 0.000 2.546 125 F HA 0.281 4.811 4.527 0.005 0.000 0.298 125 F C 2.290 178.198 175.800 0.180 0.000 1.120 125 F CA 1.163 59.218 58.000 0.093 0.000 1.456 125 F CB -0.595 38.445 39.000 0.067 0.000 1.088 125 F HN 0.345 nan 8.300 nan 0.000 0.572 126 G N -1.750 107.244 108.800 0.324 0.000 3.126 126 G HA2 0.036 3.998 3.960 0.004 0.000 0.224 126 G HA3 0.036 3.998 3.960 0.004 0.000 0.224 126 G C 0.110 175.106 174.900 0.159 0.000 1.142 126 G CA -0.214 45.015 45.100 0.215 0.000 0.759 126 G HN 0.018 nan 8.290 nan 0.000 0.550 127 F N 1.488 121.440 119.950 0.004 0.000 2.578 127 F HA 0.213 4.742 4.527 0.003 0.000 0.376 127 F C 1.761 177.549 175.800 -0.019 0.000 1.085 127 F CA 0.098 58.081 58.000 -0.027 0.000 1.260 127 F CB 1.131 40.083 39.000 -0.080 0.000 1.095 127 F HN -0.056 nan 8.300 nan 0.000 0.573 128 K N 2.836 123.212 120.400 -0.040 0.000 2.103 128 K HA -0.182 4.140 4.320 0.004 0.000 0.207 128 K C 1.995 178.627 176.600 0.054 0.000 1.048 128 K CA 1.362 57.641 56.287 -0.014 0.000 0.930 128 K CB -0.161 32.294 32.500 -0.075 0.000 0.716 128 K HN 0.731 nan 8.250 nan 0.000 0.444 129 A N 1.017 123.912 122.820 0.125 0.000 2.172 129 A HA -0.019 4.303 4.320 0.004 0.000 0.216 129 A C 0.691 178.319 177.584 0.073 0.000 1.154 129 A CA 0.712 52.818 52.037 0.115 0.000 0.701 129 A CB -0.522 18.583 19.000 0.175 0.000 0.789 129 A HN 0.221 nan 8.150 nan 0.000 0.465 130 L N -5.451 115.818 121.223 0.078 0.000 2.333 130 L HA 0.672 5.014 4.340 0.004 0.000 0.269 130 L C 0.646 177.546 176.870 0.051 0.000 1.010 130 L CA -0.800 54.062 54.840 0.036 0.000 0.818 130 L CB 1.320 43.367 42.059 -0.020 0.000 1.306 130 L HN -0.019 nan 8.230 nan 0.000 0.430 131 R N 1.021 121.550 120.500 0.048 0.000 2.206 131 R HA 0.681 5.023 4.340 0.004 0.000 0.198 131 R C 0.002 176.347 176.300 0.075 0.000 0.986 131 R CA 0.611 56.740 56.100 0.048 0.000 1.029 131 R CB 0.487 30.811 30.300 0.039 0.000 0.966 131 R HN 0.830 nan 8.270 nan 0.000 0.487 132 A N 0.801 123.689 122.820 0.112 0.000 2.612 132 A HA 0.645 4.967 4.320 0.004 0.000 0.293 132 A C -2.068 175.611 177.584 0.157 0.000 1.075 132 A CA -0.600 51.583 52.037 0.243 0.000 0.680 132 A CB 1.762 20.883 19.000 0.201 0.000 1.279 132 A HN 0.037 nan 8.150 nan 0.000 0.411 133 L N 0.493 121.817 121.223 0.167 0.000 2.549 133 L HA 0.773 5.115 4.340 0.004 0.000 0.259 133 L C -0.857 175.952 176.870 -0.101 0.000 0.934 133 L CA -0.100 54.638 54.840 -0.169 0.000 0.865 133 L CB 1.973 43.654 42.059 -0.629 0.000 1.352 133 L HN 0.822 nan 8.230 nan 0.000 0.410 134 R N 3.928 124.450 120.500 0.037 0.000 2.533 134 R HA 0.512 4.854 4.340 0.004 0.000 0.288 134 R C -1.893 174.501 176.300 0.157 0.000 1.039 134 R CA -0.870 55.333 56.100 0.170 0.000 0.909 134 R CB 1.836 32.200 30.300 0.106 0.000 1.195 134 R HN 0.668 nan 8.270 nan 0.000 0.438 135 L N 4.527 125.875 121.223 0.209 0.000 2.278 135 L HA 0.239 4.581 4.340 0.004 0.000 0.287 135 L C 0.840 177.620 176.870 -0.150 0.000 1.072 135 L CA 0.603 55.379 54.840 -0.107 0.000 0.819 135 L CB 0.975 42.976 42.059 -0.096 0.000 1.176 135 L HN 0.657 nan 8.230 nan 0.000 0.435 136 E N 2.307 122.309 120.200 -0.330 0.000 2.166 136 E HA 0.113 4.466 4.350 0.004 0.000 0.192 136 E C -0.270 176.107 176.600 -0.370 0.000 0.967 136 E CA 0.438 56.608 56.400 -0.383 0.000 0.840 136 E CB 0.480 29.692 29.700 -0.814 0.000 0.795 136 E HN 0.692 nan 8.360 nan 0.000 0.470 137 D N -1.039 119.140 120.400 -0.369 0.000 2.653 137 D HA 0.393 5.035 4.640 0.004 0.000 0.258 137 D C -1.549 174.794 176.300 0.071 0.000 1.252 137 D CA -0.458 53.483 54.000 -0.099 0.000 0.777 137 D CB 1.438 42.205 40.800 -0.055 0.000 1.339 137 D HN -0.152 nan 8.370 nan 0.000 0.422 138 L N 1.426 122.723 121.223 0.124 0.000 2.436 138 L HA 0.490 4.832 4.340 0.004 0.000 0.268 138 L C -0.345 176.451 176.870 -0.124 0.000 0.974 138 L CA -0.887 53.934 54.840 -0.032 0.000 0.826 138 L CB 2.227 44.215 42.059 -0.118 0.000 1.291 138 L HN 0.189 nan 8.230 nan 0.000 0.406 139 R N 4.569 124.776 120.500 -0.488 0.000 2.204 139 R HA 0.371 4.713 4.340 0.004 0.000 0.341 139 R C -0.902 175.188 176.300 -0.350 0.000 1.035 139 R CA -0.654 55.159 56.100 -0.478 0.000 0.887 139 R CB 0.432 30.255 30.300 -0.796 0.000 1.114 139 R HN 0.431 nan 8.270 nan 0.000 0.473 140 I N 7.654 128.025 120.570 -0.331 0.000 2.301 140 I HA 0.258 4.431 4.170 0.004 0.000 0.292 140 I C -1.927 174.042 176.117 -0.247 0.000 1.046 140 I CA -2.791 58.348 61.300 -0.268 0.000 1.282 140 I CB 0.827 38.638 38.000 -0.316 0.000 1.409 140 I HN 0.245 nan 8.210 nan 0.000 0.484 141 P HA 0.215 nan 4.420 nan 0.000 0.274 141 P C -2.228 175.054 177.300 -0.030 0.000 1.231 141 P CA -1.429 61.618 63.100 -0.087 0.000 0.790 141 P CB 0.377 32.054 31.700 -0.038 0.000 0.951 142 P HA -0.207 nan 4.420 nan 0.000 0.216 142 P C 1.468 178.810 177.300 0.071 0.000 1.150 142 P CA 2.198 65.312 63.100 0.023 0.000 0.843 142 P CB -0.483 31.237 31.700 0.032 0.000 0.787 143 A N -2.143 120.725 122.820 0.080 0.000 2.015 143 A HA -0.212 4.110 4.320 0.004 0.000 0.219 143 A C 2.203 179.899 177.584 0.187 0.000 1.163 143 A CA 1.255 53.357 52.037 0.109 0.000 0.646 143 A CB -1.619 17.436 19.000 0.092 0.000 0.806 143 A HN 0.142 nan 8.150 nan 0.000 0.448 144 Y N 0.056 120.385 120.300 0.049 0.000 2.269 144 Y HA -0.039 4.514 4.550 0.004 0.000 0.294 144 Y C 2.396 178.433 175.900 0.228 0.000 1.120 144 Y CA 1.076 59.241 58.100 0.109 0.000 1.159 144 Y CB -0.385 38.101 38.460 0.044 0.000 1.024 144 Y HN 0.050 nan 8.280 nan 0.000 0.532 145 V N 0.907 120.908 119.914 0.145 0.000 2.282 145 V HA -0.360 3.763 4.120 0.004 0.000 0.249 145 V C 2.300 178.505 176.094 0.185 0.000 1.057 145 V CA 2.218 64.588 62.300 0.117 0.000 1.032 145 V CB -0.557 31.314 31.823 0.081 0.000 0.645 145 V HN 0.275 nan 8.190 nan 0.000 0.447 146 K N 0.480 120.954 120.400 0.123 0.000 2.360 146 K HA -0.118 4.204 4.320 0.004 0.000 0.201 146 K C 2.040 178.665 176.600 0.043 0.000 1.046 146 K CA 1.631 57.970 56.287 0.087 0.000 0.945 146 K CB -0.843 31.697 32.500 0.066 0.000 0.750 146 K HN 0.771 nan 8.250 nan 0.000 0.464 147 T N -2.067 112.481 114.554 -0.010 0.000 3.148 147 T HA 0.084 4.436 4.350 0.004 0.000 0.253 147 T C 0.436 174.912 174.700 -0.373 0.000 1.134 147 T CA -0.184 61.797 62.100 -0.198 0.000 1.051 147 T CB -0.262 68.419 68.868 -0.312 0.000 0.959 147 T HN -0.162 nan 8.240 nan 0.000 0.525 148 F N 0.251 120.113 119.950 -0.147 0.000 2.450 148 F HA 0.536 5.065 4.527 0.004 0.000 0.332 148 F C 1.315 177.069 175.800 -0.077 0.000 1.093 148 F CA -1.340 56.584 58.000 -0.127 0.000 1.003 148 F CB 1.680 40.594 39.000 -0.143 0.000 1.151 148 F HN -0.263 nan 8.300 nan 0.000 0.474 149 V N 2.247 122.203 119.914 0.070 0.000 2.407 149 V HA -0.006 4.116 4.120 0.004 0.000 0.248 149 V C 1.350 177.464 176.094 0.035 0.000 1.055 149 V CA 1.581 63.898 62.300 0.028 0.000 1.049 149 V CB -1.309 30.510 31.823 -0.007 0.000 0.662 149 V HN 1.151 nan 8.190 nan 0.000 0.455 153 H N -0.827 118.221 119.070 -0.036 0.000 1.855 153 H HA 0.479 5.038 4.556 0.004 0.000 0.178 153 H C 0.993 176.312 175.328 -0.015 0.000 0.923 153 H CA 1.109 57.145 56.048 -0.019 0.000 0.993 153 H CB 0.508 30.263 29.762 -0.012 0.000 1.078 153 H HN 0.268 nan 8.280 nan 0.000 0.349 154 G N 1.369 110.228 108.800 0.097 0.000 2.730 154 G HA2 -0.201 3.762 3.960 0.004 0.000 0.686 154 G HA3 -0.201 3.762 3.960 0.004 0.000 0.686 154 G C 0.881 175.824 174.900 0.071 0.000 1.343 154 G CA -0.059 45.065 45.100 0.041 0.000 0.826 154 G HN 0.211 nan 8.290 nan 0.000 0.582 155 I N 0.310 120.907 120.570 0.044 0.000 2.113 155 I HA -0.326 3.846 4.170 0.004 0.000 0.242 155 I C 2.982 179.145 176.117 0.077 0.000 1.064 155 I CA 2.574 63.908 61.300 0.057 0.000 1.320 155 I CB -0.460 37.560 38.000 0.034 0.000 1.028 155 I HN 0.673 nan 8.210 nan 0.000 0.406 156 Q N 0.364 120.210 119.800 0.077 0.000 2.030 156 Q HA -0.149 4.193 4.340 0.004 0.000 0.204 156 Q C 2.319 178.385 176.000 0.109 0.000 0.986 156 Q CA 1.659 57.521 55.803 0.099 0.000 0.843 156 Q CB -0.508 28.279 28.738 0.082 0.000 0.904 156 Q HN 0.361 nan 8.270 nan 0.000 0.420 157 V N 0.785 120.759 119.914 0.099 0.000 2.490 157 V HA -0.254 3.869 4.120 0.004 0.000 0.250 157 V C 2.170 178.306 176.094 0.070 0.000 1.061 157 V CA 1.932 64.292 62.300 0.100 0.000 1.064 157 V CB -0.536 31.367 31.823 0.134 0.000 0.670 157 V HN 0.431 nan 8.190 nan 0.000 0.461 158 E N 0.404 120.650 120.200 0.077 0.000 2.031 158 E HA -0.248 4.104 4.350 0.004 0.000 0.193 158 E C 2.506 179.127 176.600 0.035 0.000 0.994 158 E CA 1.398 57.832 56.400 0.057 0.000 0.800 158 E CB -0.082 29.688 29.700 0.116 0.000 0.752 158 E HN 0.500 nan 8.360 nan 0.000 0.447 159 R N 0.419 120.937 120.500 0.030 0.000 2.103 159 R HA -0.169 4.173 4.340 0.004 0.000 0.242 159 R C 2.045 178.251 176.300 -0.157 0.000 1.142 159 R CA 1.715 57.757 56.100 -0.095 0.000 0.960 159 R CB -0.256 30.042 30.300 -0.004 0.000 0.858 159 R HN 0.290 nan 8.270 nan 0.000 0.439 160 D N 0.342 120.782 120.400 0.066 0.000 2.117 160 D HA -0.124 4.519 4.640 0.004 0.000 0.197 160 D C 1.717 178.045 176.300 0.046 0.000 0.987 160 D CA 1.237 55.319 54.000 0.136 0.000 0.829 160 D CB -0.043 40.852 40.800 0.158 0.000 0.961 160 D HN 0.225 nan 8.370 nan 0.000 0.460 161 K N 0.058 120.463 120.400 0.007 0.000 2.057 161 K HA 0.008 4.330 4.320 0.004 0.000 0.206 161 K C 2.126 178.716 176.600 -0.017 0.000 1.050 161 K CA 0.614 56.895 56.287 -0.012 0.000 0.935 161 K CB -0.016 32.451 32.500 -0.055 0.000 0.715 161 K HN 0.157 nan 8.250 nan 0.000 0.439 162 L N 0.261 121.460 121.223 -0.040 0.000 2.418 162 L HA 0.026 4.368 4.340 0.004 0.000 0.218 162 L C 0.650 177.445 176.870 -0.125 0.000 1.125 162 L CA 0.062 54.869 54.840 -0.054 0.000 0.835 162 L CB -0.432 41.610 42.059 -0.029 0.000 0.953 162 L HN 0.379 nan 8.230 nan 0.000 0.454 163 N N 1.220 119.798 118.700 -0.202 0.000 2.780 163 N HA -0.174 4.568 4.740 0.004 0.000 0.248 163 N C -0.451 174.789 175.510 -0.449 0.000 1.102 163 N CA 0.383 53.287 53.050 -0.243 0.000 0.697 163 N CB -0.409 38.060 38.487 -0.030 0.000 1.028 163 N HN 0.377 nan 8.380 nan 0.000 0.554 164 K N 1.411 121.379 120.400 -0.721 0.000 2.394 164 K HA 0.394 4.716 4.320 0.004 0.000 0.260 164 K C -1.386 174.817 176.600 -0.661 0.000 0.967 164 K CA -0.323 55.655 56.287 -0.514 0.000 0.855 164 K CB 0.960 33.297 32.500 -0.271 0.000 1.101 164 K HN 0.106 nan 8.250 nan 0.000 0.433 165 Y N -0.447 119.859 120.300 0.010 0.000 2.553 165 Y HA 0.449 5.001 4.550 0.004 0.000 0.347 165 Y C 1.075 176.981 175.900 0.010 0.000 1.019 165 Y CA -0.801 57.307 58.100 0.014 0.000 1.032 165 Y CB 2.512 40.980 38.460 0.013 0.000 1.284 165 Y HN 0.744 nan 8.280 nan 0.000 0.466 166 G N 1.369 110.281 108.800 0.188 0.000 2.176 166 G HA2 -0.199 3.763 3.960 0.004 0.000 0.253 166 G HA3 -0.199 3.763 3.960 0.004 0.000 0.253 166 G C -0.172 174.770 174.900 0.069 0.000 0.979 166 G CA 0.231 45.397 45.100 0.110 0.000 0.641 166 G HN 0.884 nan 8.290 nan 0.000 0.530 167 R N -1.322 119.214 120.500 0.060 0.000 2.733 167 R HA 0.651 4.994 4.340 0.004 0.000 0.272 167 R C 0.389 176.712 176.300 0.038 0.000 1.029 167 R CA -0.539 55.587 56.100 0.043 0.000 0.888 167 R CB 0.147 30.464 30.300 0.028 0.000 1.251 167 R HN 0.940 nan 8.270 nan 0.000 0.464 168 G N 1.205 110.030 108.800 0.041 0.000 2.544 168 G HA2 0.337 4.299 3.960 0.004 0.000 0.242 168 G HA3 0.337 4.299 3.960 0.004 0.000 0.242 168 G C -0.057 174.856 174.900 0.022 0.000 1.247 168 G CA -0.842 44.278 45.100 0.033 0.000 0.840 168 G HN 0.371 nan 8.290 nan 0.000 0.578 169 L N 0.400 121.637 121.223 0.023 0.000 2.417 169 L HA 0.351 4.693 4.340 0.004 0.000 0.268 169 L C 0.266 177.178 176.870 0.071 0.000 1.158 169 L CA -0.394 54.468 54.840 0.037 0.000 0.819 169 L CB 0.906 43.044 42.059 0.131 0.000 1.112 169 L HN 0.221 nan 8.230 nan 0.000 0.458 170 L N 1.709 122.964 121.223 0.053 0.000 2.305 170 L HA 0.623 4.966 4.340 0.004 0.000 0.284 170 L C 0.295 177.245 176.870 0.132 0.000 1.013 170 L CA -0.220 54.685 54.840 0.107 0.000 0.819 170 L CB 1.698 43.790 42.059 0.054 0.000 1.227 170 L HN 0.728 nan 8.230 nan 0.000 0.417 171 G N 1.319 110.228 108.800 0.182 0.000 3.042 171 G HA2 0.651 4.613 3.960 0.004 0.000 0.278 171 G HA3 0.651 4.613 3.960 0.004 0.000 0.278 171 G C -1.743 173.215 174.900 0.097 0.000 1.371 171 G CA -0.503 44.677 45.100 0.134 0.000 1.009 171 G HN 0.687 nan 8.290 nan 0.000 0.523 172 C N -0.349 118.950 119.300 -0.002 0.000 3.218 172 C HA 0.629 5.091 4.460 0.004 0.000 0.420 172 C C -0.347 174.614 174.990 -0.047 0.000 0.987 172 C CA -0.517 58.512 59.018 0.018 0.000 1.196 172 C CB 0.538 28.309 27.740 0.053 0.000 1.576 172 C HN 0.850 nan 8.230 nan 0.000 0.594 173 T N 7.095 121.643 114.554 -0.010 0.000 2.780 173 T HA 0.390 4.743 4.350 0.004 0.000 0.294 173 T C 0.620 175.319 174.700 -0.002 0.000 0.949 173 T CA -0.263 61.836 62.100 -0.003 0.000 1.074 173 T CB 0.312 69.208 68.868 0.047 0.000 0.910 173 T HN 0.599 nan 8.240 nan 0.000 0.501 174 I N 4.014 124.566 120.570 -0.031 0.000 2.775 174 I HA 0.127 4.299 4.170 0.004 0.000 0.290 174 I C 0.713 176.807 176.117 -0.037 0.000 1.203 174 I CA 0.376 61.599 61.300 -0.129 0.000 1.433 174 I CB -0.275 37.424 38.000 -0.502 0.000 1.354 174 I HN 0.462 nan 8.210 nan 0.000 0.579 175 K N 6.485 126.863 120.400 -0.037 0.000 2.435 175 K HA 0.559 4.882 4.320 0.004 0.000 0.251 175 K C -2.430 174.172 176.600 0.003 0.000 0.954 175 K CA -1.643 54.653 56.287 0.014 0.000 0.820 175 K CB 1.585 34.106 32.500 0.036 0.000 1.292 175 K HN 0.276 nan 8.250 nan 0.000 0.436 176 P HA 0.116 nan 4.420 nan 0.000 0.269 176 P C 0.285 177.613 177.300 0.046 0.000 1.217 176 P CA -0.115 62.997 63.100 0.020 0.000 0.783 176 P CB 0.827 32.520 31.700 -0.011 0.000 0.898 177 K N 0.202 120.629 120.400 0.044 0.000 2.020 177 K HA -0.078 4.244 4.320 0.004 0.000 0.212 177 K C 0.722 177.385 176.600 0.104 0.000 1.050 177 K CA 1.260 57.594 56.287 0.078 0.000 0.929 177 K CB -0.300 32.229 32.500 0.048 0.000 0.714 177 K HN 0.392 nan 8.250 nan 0.000 0.443 178 L N -1.707 119.509 121.223 -0.011 0.000 2.354 178 L HA 0.433 4.776 4.340 0.004 0.000 0.264 178 L C 0.659 177.207 176.870 -0.538 0.000 1.008 178 L CA -0.376 54.347 54.840 -0.195 0.000 0.819 178 L CB 2.265 44.238 42.059 -0.144 0.000 1.339 178 L HN 0.471 nan 8.230 nan 0.000 0.420 179 G N 1.556 109.591 108.800 -1.274 0.000 2.284 179 G HA2 -0.161 3.802 3.960 0.004 0.000 0.201 179 G HA3 -0.161 3.802 3.960 0.004 0.000 0.201 179 G C -0.163 174.550 174.900 -0.311 0.000 0.998 179 G CA -0.646 43.896 45.100 -0.931 0.000 0.651 179 G HN 0.324 nan 8.290 nan 0.000 0.489 180 L N 2.562 123.773 121.223 -0.020 0.000 2.395 180 L HA 0.544 4.886 4.340 0.004 0.000 0.269 180 L C 1.521 178.597 176.870 0.342 0.000 1.133 180 L CA -0.003 54.952 54.840 0.192 0.000 0.812 180 L CB 1.385 43.614 42.059 0.284 0.000 1.125 180 L HN 0.465 nan 8.230 nan 0.000 0.452 181 S N 1.636 117.480 115.700 0.240 0.000 2.614 181 S HA 0.274 4.746 4.470 0.004 0.000 0.265 181 S C 1.106 175.830 174.600 0.207 0.000 1.303 181 S CA -0.160 58.168 58.200 0.214 0.000 1.000 181 S CB 1.529 64.799 63.200 0.117 0.000 0.935 181 S HN 0.710 nan 8.310 nan 0.000 0.551 182 A N 1.668 124.591 122.820 0.172 0.000 1.892 182 A HA -0.170 4.153 4.320 0.004 0.000 0.218 182 A C 2.116 179.742 177.584 0.070 0.000 1.188 182 A CA 2.272 54.443 52.037 0.223 0.000 0.631 182 A CB -1.150 18.066 19.000 0.360 0.000 0.822 182 A HN 0.950 nan 8.150 nan 0.000 0.447 183 K N 0.056 120.287 120.400 -0.280 0.000 2.057 183 K HA -0.111 4.212 4.320 0.004 0.000 0.206 183 K C 1.666 178.098 176.600 -0.281 0.000 1.050 183 K CA 1.817 57.648 56.287 -0.759 0.000 0.935 183 K CB -0.276 31.816 32.500 -0.681 0.000 0.715 183 K HN 0.435 nan 8.250 nan 0.000 0.439 184 N N -0.496 118.159 118.700 -0.075 0.000 2.244 184 N HA -0.136 4.606 4.740 0.004 0.000 0.183 184 N C 1.494 177.037 175.510 0.055 0.000 1.016 184 N CA 0.926 53.975 53.050 -0.001 0.000 0.866 184 N CB -0.273 38.234 38.487 0.033 0.000 0.980 184 N HN 0.247 nan 8.380 nan 0.000 0.430 185 Y N 1.361 121.663 120.300 0.004 0.000 2.114 185 Y HA -0.122 4.430 4.550 0.004 0.000 0.284 185 Y C 2.486 178.395 175.900 0.015 0.000 1.143 185 Y CA 1.921 60.047 58.100 0.042 0.000 1.135 185 Y CB -0.687 37.827 38.460 0.089 0.000 0.980 185 Y HN 0.057 nan 8.280 nan 0.000 0.499 186 G N -0.444 108.463 108.800 0.179 0.000 2.440 186 G HA2 -0.325 3.637 3.960 0.004 0.000 0.218 186 G HA3 -0.325 3.637 3.960 0.004 0.000 0.218 186 G C 1.751 176.697 174.900 0.075 0.000 1.154 186 G CA 0.966 46.135 45.100 0.115 0.000 0.767 186 G HN 0.356 nan 8.290 nan 0.000 0.552 187 R N 0.658 121.175 120.500 0.028 0.000 2.094 187 R HA -0.070 4.272 4.340 0.004 0.000 0.239 187 R C 2.836 179.177 176.300 0.068 0.000 1.137 187 R CA 1.805 57.942 56.100 0.063 0.000 0.943 187 R CB -0.539 29.766 30.300 0.008 0.000 0.850 187 R HN 0.268 nan 8.270 nan 0.000 0.433 188 A N 0.313 123.130 122.820 -0.004 0.000 1.908 188 A HA -0.130 4.192 4.320 0.004 0.000 0.218 188 A C 2.327 179.885 177.584 -0.042 0.000 1.181 188 A CA 1.801 53.808 52.037 -0.050 0.000 0.627 188 A CB -0.625 18.297 19.000 -0.130 0.000 0.818 188 A HN 0.270 nan 8.150 nan 0.000 0.445 189 V N -1.286 118.616 119.914 -0.021 0.000 2.307 189 V HA -0.266 3.856 4.120 0.004 0.000 0.245 189 V C 2.379 178.509 176.094 0.060 0.000 1.045 189 V CA 2.107 64.419 62.300 0.021 0.000 1.024 189 V CB -1.012 30.819 31.823 0.014 0.000 0.651 189 V HN 0.750 nan 8.190 nan 0.000 0.449 190 Y N 1.543 121.835 120.300 -0.013 0.000 2.165 190 Y HA -0.224 4.328 4.550 0.004 0.000 0.286 190 Y C 2.530 178.426 175.900 -0.007 0.000 1.155 190 Y CA 1.942 60.039 58.100 -0.004 0.000 1.164 190 Y CB -0.327 38.135 38.460 0.004 0.000 0.978 190 Y HN 0.303 nan 8.280 nan 0.000 0.513 191 E N -0.496 119.503 120.200 -0.335 0.000 2.072 191 E HA -0.203 4.149 4.350 0.004 0.000 0.191 191 E C 2.512 178.957 176.600 -0.258 0.000 0.985 191 E CA 1.325 57.482 56.400 -0.405 0.000 0.801 191 E CB -0.931 28.651 29.700 -0.197 0.000 0.750 191 E HN 0.538 nan 8.360 nan 0.000 0.452 192 C N 0.924 120.137 119.300 -0.146 0.000 2.413 192 C HA -0.120 4.342 4.460 0.004 0.000 0.278 192 C C 2.900 177.830 174.990 -0.100 0.000 1.224 192 C CA 0.566 59.527 59.018 -0.095 0.000 1.732 192 C CB -1.176 26.537 27.740 -0.045 0.000 2.050 192 C HN 0.368 nan 8.230 nan 0.000 0.463 193 L N 1.039 122.212 121.223 -0.083 0.000 2.083 193 L HA -0.162 4.181 4.340 0.004 0.000 0.209 193 L C 2.883 179.701 176.870 -0.086 0.000 1.083 193 L CA 1.851 56.655 54.840 -0.059 0.000 0.752 193 L CB -0.746 41.312 42.059 -0.002 0.000 0.899 193 L HN 0.497 nan 8.230 nan 0.000 0.433 194 R N 0.384 120.787 120.500 -0.162 0.000 2.189 194 R HA -0.058 4.284 4.340 0.004 0.000 0.223 194 R C 1.961 178.187 176.300 -0.124 0.000 1.092 194 R CA 1.283 57.291 56.100 -0.153 0.000 0.989 194 R CB -0.659 29.449 30.300 -0.319 0.000 0.876 194 R HN 0.244 nan 8.270 nan 0.000 0.457 195 G N -0.605 108.113 108.800 -0.136 0.000 2.712 195 G HA2 0.205 4.167 3.960 0.004 0.000 0.212 195 G HA3 0.205 4.167 3.960 0.004 0.000 0.212 195 G C 0.943 175.794 174.900 -0.081 0.000 1.142 195 G CA 0.394 45.429 45.100 -0.108 0.000 0.789 195 G HN 0.585 nan 8.290 nan 0.000 0.535 196 G N -0.889 107.865 108.800 -0.076 0.000 2.559 196 G HA2 -0.120 3.842 3.960 0.004 0.000 0.202 196 G HA3 -0.120 3.842 3.960 0.004 0.000 0.202 196 G C 0.246 175.102 174.900 -0.073 0.000 0.992 196 G CA -0.403 44.658 45.100 -0.065 0.000 0.764 196 G HN 0.295 nan 8.290 nan 0.000 0.525 197 L N 1.496 122.674 121.223 -0.074 0.000 2.417 197 L HA 0.356 4.699 4.340 0.004 0.000 0.268 197 L C 1.078 177.870 176.870 -0.129 0.000 1.158 197 L CA -0.605 54.191 54.840 -0.073 0.000 0.819 197 L CB 0.570 42.607 42.059 -0.038 0.000 1.112 197 L HN 0.007 nan 8.230 nan 0.000 0.458 198 D N 1.206 121.477 120.400 -0.214 0.000 2.162 198 D HA 0.027 4.669 4.640 0.004 0.000 0.205 198 D C -0.072 175.895 176.300 -0.555 0.000 0.964 198 D CA 1.554 55.271 54.000 -0.473 0.000 0.847 198 D CB 0.264 40.627 40.800 -0.729 0.000 0.988 198 D HN 0.148 nan 8.370 nan 0.000 0.480 199 F N 0.218 120.137 119.950 -0.052 0.000 2.576 199 F HA 0.308 4.838 4.527 0.004 0.000 0.313 199 F C 0.668 176.315 175.800 -0.256 0.000 1.078 199 F CA -1.049 56.850 58.000 -0.169 0.000 0.921 199 F CB 1.825 40.677 39.000 -0.246 0.000 1.232 199 F HN -0.317 nan 8.300 nan 0.000 0.459 203 D N 1.023 121.546 120.400 0.205 0.000 2.382 203 D HA -0.003 4.640 4.640 0.004 0.000 0.240 203 D C 1.486 177.776 176.300 -0.016 0.000 1.146 203 D CA 0.005 54.058 54.000 0.089 0.000 0.897 203 D CB 1.042 41.909 40.800 0.110 0.000 1.197 203 D HN 0.397 nan 8.370 nan 0.000 0.432 204 E N 2.092 122.167 120.200 -0.209 0.000 2.209 204 E HA -0.245 4.108 4.350 0.004 0.000 0.196 204 E C 0.682 177.176 176.600 -0.177 0.000 0.993 204 E CA 1.154 57.317 56.400 -0.394 0.000 0.819 204 E CB -0.387 28.702 29.700 -1.019 0.000 0.745 204 E HN 0.483 nan 8.360 nan 0.000 0.477 205 N N 0.837 119.488 118.700 -0.082 0.000 2.280 205 N HA 0.017 4.759 4.740 0.004 0.000 0.192 205 N C 0.005 175.549 175.510 0.056 0.000 1.109 205 N CA -0.157 52.884 53.050 -0.015 0.000 0.855 205 N CB 0.156 38.644 38.487 0.003 0.000 0.974 205 N HN -0.067 nan 8.380 nan 0.000 0.482 206 V N 1.946 121.909 119.914 0.083 0.000 2.397 206 V HA 0.153 4.276 4.120 0.004 0.000 0.262 206 V C 0.275 176.414 176.094 0.074 0.000 1.047 206 V CA -0.036 62.338 62.300 0.123 0.000 1.003 206 V CB -0.452 31.464 31.823 0.155 0.000 1.037 206 V HN 0.325 nan 8.190 nan 0.000 0.480 207 N N 2.707 121.434 118.700 0.044 0.000 3.189 207 N HA 0.237 4.979 4.740 0.004 0.000 0.204 207 N C -0.154 175.377 175.510 0.035 0.000 1.231 207 N CA -0.265 52.802 53.050 0.028 0.000 1.130 207 N CB 0.543 39.024 38.487 -0.009 0.000 1.393 207 N HN 0.513 nan 8.380 nan 0.000 0.540 208 S N 0.136 115.834 115.700 -0.004 0.000 2.668 208 S HA 0.466 4.938 4.470 0.004 0.000 0.277 208 S C -1.854 172.671 174.600 -0.124 0.000 1.170 208 S CA -0.419 57.780 58.200 -0.003 0.000 0.994 208 S CB 1.303 64.617 63.200 0.190 0.000 1.051 208 S HN 0.248 nan 8.310 nan 0.000 0.484 209 Q N 3.247 122.859 119.800 -0.313 0.000 2.501 209 Q HA 0.489 4.831 4.340 0.004 0.000 0.288 209 Q C -2.091 173.650 176.000 -0.433 0.000 1.051 209 Q CA -1.788 53.767 55.803 -0.414 0.000 0.788 209 Q CB 1.831 30.141 28.738 -0.714 0.000 1.469 209 Q HN 0.292 nan 8.270 nan 0.000 0.416 210 P HA -0.197 nan 4.420 nan 0.000 0.216 210 P C 0.688 177.924 177.300 -0.107 0.000 1.153 210 P CA 1.476 64.507 63.100 -0.115 0.000 0.858 210 P CB -0.007 31.698 31.700 0.007 0.000 0.789 211 F N -2.167 117.797 119.950 0.023 0.000 2.365 211 F HA 0.191 4.721 4.527 0.004 0.000 0.300 211 F C 1.040 176.858 175.800 0.030 0.000 1.090 211 F CA 0.280 58.297 58.000 0.028 0.000 1.408 211 F CB -0.688 38.334 39.000 0.037 0.000 1.060 211 F HN -0.154 nan 8.300 nan 0.000 0.534 212 M N 1.157 120.462 119.600 -0.491 0.000 2.310 212 M HA 0.353 4.835 4.480 0.004 0.000 0.242 212 M C -1.442 174.682 176.300 -0.292 0.000 1.000 212 M CA -0.560 54.594 55.300 -0.243 0.000 0.970 212 M CB 1.140 33.707 32.600 -0.056 0.000 2.191 212 M HN -0.205 nan 8.290 nan 0.000 0.470 213 R N 3.861 124.253 120.500 -0.181 0.000 2.490 213 R HA 0.254 4.596 4.340 0.004 0.000 0.278 213 R C 1.060 177.256 176.300 -0.174 0.000 1.069 213 R CA -0.170 55.818 56.100 -0.186 0.000 1.080 213 R CB 0.642 30.807 30.300 -0.225 0.000 1.030 213 R HN 0.970 nan 8.270 nan 0.000 0.491 214 W N 4.337 125.512 121.300 -0.208 0.000 2.335 214 W HA -0.183 4.479 4.660 0.004 0.000 0.311 214 W C 1.189 177.497 176.519 -0.352 0.000 1.213 214 W CA 0.793 57.980 57.345 -0.263 0.000 1.274 214 W CB -0.488 28.753 29.460 -0.366 0.000 1.148 214 W HN 0.571 nan 8.180 nan 0.000 0.498 215 R N 1.072 120.773 120.500 -1.332 0.000 2.092 215 R HA -0.144 4.199 4.340 0.004 0.000 0.231 215 R C 1.927 177.941 176.300 -0.475 0.000 1.119 215 R CA 2.068 57.432 56.100 -1.226 0.000 0.970 215 R CB -0.430 28.939 30.300 -1.551 0.000 0.864 215 R HN -0.018 nan 8.270 nan 0.000 0.440 216 D N 0.031 120.210 120.400 -0.369 0.000 2.133 216 D HA -0.234 4.408 4.640 0.004 0.000 0.195 216 D C 1.858 178.158 176.300 -0.000 0.000 0.997 216 D CA 1.240 55.129 54.000 -0.185 0.000 0.840 216 D CB -0.231 40.531 40.800 -0.064 0.000 0.947 216 D HN 0.287 nan 8.370 nan 0.000 0.452 217 R N -0.255 120.296 120.500 0.085 0.000 2.070 217 R HA -0.143 4.199 4.340 0.004 0.000 0.233 217 R C 2.324 178.809 176.300 0.309 0.000 1.137 217 R CA 1.017 57.245 56.100 0.213 0.000 0.945 217 R CB -0.374 30.003 30.300 0.129 0.000 0.845 217 R HN 0.011 nan 8.270 nan 0.000 0.430 218 F N 0.947 120.923 119.950 0.043 0.000 2.120 218 F HA -0.212 4.318 4.527 0.004 0.000 0.300 218 F C 2.125 177.928 175.800 0.005 0.000 1.095 218 F CA 1.094 59.136 58.000 0.070 0.000 1.249 218 F CB -0.817 38.279 39.000 0.160 0.000 0.995 218 F HN 0.060 nan 8.300 nan 0.000 0.480 219 L N -1.568 119.719 121.223 0.106 0.000 2.056 219 L HA -0.180 4.163 4.340 0.004 0.000 0.207 219 L C 2.306 179.134 176.870 -0.070 0.000 1.078 219 L CA 1.496 56.300 54.840 -0.060 0.000 0.749 219 L CB -1.139 40.775 42.059 -0.242 0.000 0.901 219 L HN -0.043 nan 8.230 nan 0.000 0.433 220 F N -1.333 118.649 119.950 0.054 0.000 2.186 220 F HA -0.144 4.385 4.527 0.004 0.000 0.299 220 F C 2.415 178.225 175.800 0.018 0.000 1.090 220 F CA 0.870 58.894 58.000 0.039 0.000 1.307 220 F CB -1.063 37.967 39.000 0.051 0.000 1.019 220 F HN -0.186 nan 8.300 nan 0.000 0.489 221 V N -0.145 119.872 119.914 0.172 0.000 2.343 221 V HA -0.294 3.828 4.120 0.004 0.000 0.247 221 V C 2.598 178.662 176.094 -0.051 0.000 1.051 221 V CA 1.675 63.969 62.300 -0.011 0.000 1.036 221 V CB -1.338 30.360 31.823 -0.208 0.000 0.654 221 V HN 0.339 nan 8.190 nan 0.000 0.451 222 A N -0.322 122.480 122.820 -0.030 0.000 1.883 222 A HA -0.313 4.009 4.320 0.004 0.000 0.217 222 A C 2.291 179.852 177.584 -0.039 0.000 1.186 222 A CA 2.182 54.162 52.037 -0.095 0.000 0.624 222 A CB -0.614 18.415 19.000 0.048 0.000 0.822 222 A HN 0.634 nan 8.150 nan 0.000 0.444 223 E N -0.170 120.090 120.200 0.099 0.000 2.070 223 E HA -0.196 4.156 4.350 0.004 0.000 0.197 223 E C 2.139 178.787 176.600 0.079 0.000 1.004 223 E CA 1.302 57.786 56.400 0.140 0.000 0.805 223 E CB -0.286 29.504 29.700 0.150 0.000 0.744 223 E HN 0.543 nan 8.360 nan 0.000 0.451 224 A N 0.961 123.817 122.820 0.060 0.000 1.902 224 A HA -0.152 4.170 4.320 0.004 0.000 0.217 224 A C 2.183 179.808 177.584 0.069 0.000 1.181 224 A CA 1.362 53.444 52.037 0.076 0.000 0.623 224 A CB -0.623 18.446 19.000 0.116 0.000 0.818 224 A HN 0.339 nan 8.150 nan 0.000 0.443 225 I N -1.693 118.843 120.570 -0.057 0.000 2.127 225 I HA -0.312 3.860 4.170 0.004 0.000 0.241 225 I C 2.370 178.428 176.117 -0.099 0.000 1.075 225 I CA 1.607 62.824 61.300 -0.138 0.000 1.334 225 I CB -0.458 37.336 38.000 -0.343 0.000 1.040 225 I HN 0.396 nan 8.210 nan 0.000 0.405 226 Y N 0.638 120.977 120.300 0.066 0.000 2.293 226 Y HA -0.183 4.369 4.550 0.004 0.000 0.291 226 Y C 2.514 178.439 175.900 0.042 0.000 1.137 226 Y CA 1.025 59.154 58.100 0.048 0.000 1.202 226 Y CB -0.669 37.811 38.460 0.034 0.000 0.990 226 Y HN 0.111 nan 8.280 nan 0.000 0.537 227 K N 0.275 120.769 120.400 0.157 0.000 2.057 227 K HA -0.123 4.200 4.320 0.004 0.000 0.206 227 K C 2.243 178.946 176.600 0.171 0.000 1.050 227 K CA 1.136 57.465 56.287 0.070 0.000 0.935 227 K CB -0.222 32.185 32.500 -0.155 0.000 0.715 227 K HN 0.223 nan 8.250 nan 0.000 0.439 228 A N 0.876 123.847 122.820 0.252 0.000 1.968 228 A HA -0.176 4.146 4.320 0.004 0.000 0.217 228 A C 2.027 179.696 177.584 0.141 0.000 1.169 228 A CA 1.329 53.524 52.037 0.262 0.000 0.638 228 A CB -0.443 18.683 19.000 0.210 0.000 0.812 228 A HN 0.526 nan 8.150 nan 0.000 0.446 229 Q N -0.593 119.283 119.800 0.127 0.000 2.079 229 Q HA -0.057 4.285 4.340 0.004 0.000 0.200 229 Q C 2.130 178.190 176.000 0.099 0.000 0.974 229 Q CA 1.320 57.185 55.803 0.104 0.000 0.840 229 Q CB -0.281 28.540 28.738 0.138 0.000 0.898 229 Q HN 0.604 nan 8.270 nan 0.000 0.430 230 A N 0.545 123.433 122.820 0.113 0.000 1.968 230 A HA -0.191 4.131 4.320 0.004 0.000 0.217 230 A C 1.829 179.458 177.584 0.075 0.000 1.169 230 A CA 1.424 53.512 52.037 0.084 0.000 0.638 230 A CB -0.490 18.555 19.000 0.076 0.000 0.812 230 A HN 0.578 nan 8.150 nan 0.000 0.446 231 E N -0.216 120.042 120.200 0.097 0.000 2.106 231 E HA -0.158 4.194 4.350 0.004 0.000 0.192 231 E C 1.970 178.609 176.600 0.064 0.000 0.984 231 E CA 1.765 58.221 56.400 0.093 0.000 0.806 231 E CB -0.043 29.747 29.700 0.149 0.000 0.750 231 E HN 0.713 nan 8.360 nan 0.000 0.458 232 T N -4.098 110.490 114.554 0.057 0.000 3.040 232 T HA 0.257 4.609 4.350 0.004 0.000 0.252 232 T C 1.578 176.294 174.700 0.027 0.000 1.064 232 T CA 0.637 62.757 62.100 0.032 0.000 1.110 232 T CB 0.531 69.409 68.868 0.016 0.000 0.921 232 T HN 0.323 nan 8.240 nan 0.000 0.480 233 G N 1.242 110.063 108.800 0.034 0.000 2.179 233 G HA2 -0.219 3.744 3.960 0.004 0.000 0.260 233 G HA3 -0.219 3.744 3.960 0.004 0.000 0.260 233 G C -0.232 174.680 174.900 0.020 0.000 0.977 233 G CA 0.207 45.325 45.100 0.029 0.000 0.641 233 G HN 0.670 nan 8.290 nan 0.000 0.533 234 E N -0.196 120.009 120.200 0.009 0.000 2.191 234 E HA 0.521 4.874 4.350 0.004 0.000 0.274 234 E C 0.400 176.992 176.600 -0.013 0.000 0.948 234 E CA -0.990 55.402 56.400 -0.013 0.000 0.802 234 E CB 2.401 32.079 29.700 -0.037 0.000 1.137 234 E HN 0.077 nan 8.360 nan 0.000 0.397 235 V N 3.824 123.723 119.914 -0.025 0.000 2.694 235 V HA -0.030 4.092 4.120 0.004 0.000 0.306 235 V C 0.301 176.357 176.094 -0.065 0.000 1.054 235 V CA 0.570 62.860 62.300 -0.018 0.000 1.161 235 V CB 0.032 31.843 31.823 -0.019 0.000 0.916 235 V HN 0.536 nan 8.190 nan 0.000 0.490 236 K N 2.915 123.300 120.400 -0.024 0.000 2.385 236 K HA 0.805 5.128 4.320 0.004 0.000 0.248 236 K C -0.022 176.604 176.600 0.044 0.000 0.955 236 K CA -0.400 55.859 56.287 -0.047 0.000 0.816 236 K CB 2.535 35.027 32.500 -0.014 0.000 1.250 236 K HN 0.844 nan 8.250 nan 0.000 0.434 237 G N 0.135 109.024 108.800 0.148 0.000 2.708 237 G HA2 0.427 4.389 3.960 0.004 0.000 0.289 237 G HA3 0.427 4.389 3.960 0.004 0.000 0.289 237 G C -1.855 173.242 174.900 0.329 0.000 1.416 237 G CA -0.243 45.052 45.100 0.325 0.000 0.829 237 G HN 0.544 nan 8.290 nan 0.000 0.480 238 H N -0.053 119.077 119.070 0.100 0.000 2.966 238 H HA 0.310 4.868 4.556 0.004 0.000 0.347 238 H C -1.299 174.013 175.328 -0.026 0.000 1.048 238 H CA -0.563 55.460 56.048 -0.042 0.000 1.295 238 H CB 1.454 31.196 29.762 -0.033 0.000 1.744 238 H HN 0.368 nan 8.280 nan 0.000 0.513 239 Y N 5.550 125.575 120.300 -0.459 0.000 2.640 239 Y HA 0.153 4.705 4.550 0.004 0.000 0.355 239 Y C 0.777 176.571 175.900 -0.177 0.000 1.088 239 Y CA -0.698 57.210 58.100 -0.321 0.000 1.443 239 Y CB -0.548 37.666 38.460 -0.411 0.000 1.224 239 Y HN 0.318 nan 8.280 nan 0.000 0.516 240 L N 3.379 124.637 121.223 0.058 0.000 2.410 240 L HA 0.098 4.440 4.340 0.004 0.000 0.273 240 L C 0.740 177.631 176.870 0.035 0.000 1.152 240 L CA 0.123 54.918 54.840 -0.075 0.000 0.855 240 L CB 0.383 42.041 42.059 -0.668 0.000 1.129 240 L HN 0.630 nan 8.230 nan 0.000 0.463 241 N N 1.851 120.645 118.700 0.156 0.000 2.420 241 N HA 0.187 4.930 4.740 0.004 0.000 0.262 241 N C 0.546 176.178 175.510 0.204 0.000 1.144 241 N CA -0.120 53.034 53.050 0.174 0.000 0.952 241 N CB 1.072 39.648 38.487 0.149 0.000 1.081 241 N HN 0.767 nan 8.380 nan 0.000 0.480 242 A N 2.725 125.631 122.820 0.144 0.000 2.238 242 A HA 0.064 4.386 4.320 0.004 0.000 0.210 242 A C 0.726 178.331 177.584 0.035 0.000 1.179 242 A CA 0.017 52.088 52.037 0.057 0.000 0.827 242 A CB -0.008 18.999 19.000 0.011 0.000 0.856 242 A HN 0.603 nan 8.150 nan 0.000 0.488 243 T N 1.784 116.418 114.554 0.134 0.000 2.891 243 T HA 0.391 4.744 4.350 0.004 0.000 0.296 243 T C 0.210 174.906 174.700 -0.007 0.000 1.025 243 T CA 0.985 63.157 62.100 0.120 0.000 1.149 243 T CB 0.411 69.289 68.868 0.018 0.000 1.007 243 T HN 0.791 nan 8.240 nan 0.000 0.528 244 A N 2.444 125.255 122.820 -0.015 0.000 2.588 244 A HA 0.801 5.123 4.320 0.004 0.000 0.290 244 A C 1.289 178.843 177.584 -0.050 0.000 1.136 244 A CA -0.305 51.686 52.037 -0.076 0.000 0.681 244 A CB 0.686 19.591 19.000 -0.158 0.000 1.282 244 A HN 0.763 nan 8.150 nan 0.000 0.421 245 G N -0.621 108.145 108.800 -0.057 0.000 2.422 245 G HA2 0.310 4.272 3.960 0.004 0.000 0.218 245 G HA3 0.310 4.272 3.960 0.004 0.000 0.218 245 G C 0.735 175.611 174.900 -0.039 0.000 1.140 245 G CA 1.878 46.953 45.100 -0.042 0.000 0.775 245 G HN 1.604 nan 8.290 nan 0.000 0.545 246 T N -4.198 110.324 114.554 -0.053 0.000 2.901 246 T HA 0.325 4.677 4.350 0.004 0.000 0.293 246 T C 0.919 175.579 174.700 -0.067 0.000 1.084 246 T CA -0.268 61.802 62.100 -0.049 0.000 1.008 246 T CB 1.457 70.298 68.868 -0.046 0.000 1.170 246 T HN -0.067 nan 8.240 nan 0.000 0.509 247 C N 0.585 119.849 119.300 -0.060 0.000 2.425 247 C HA 0.001 4.463 4.460 0.004 0.000 0.277 247 C C 2.636 177.562 174.990 -0.106 0.000 1.280 247 C CA 0.777 59.747 59.018 -0.080 0.000 1.744 247 C CB -1.344 26.360 27.740 -0.060 0.000 1.989 247 C HN 1.012 nan 8.230 nan 0.000 0.491 248 E N 0.892 121.039 120.200 -0.088 0.000 2.077 248 E HA -0.151 4.201 4.350 0.004 0.000 0.193 248 E C 2.246 178.769 176.600 -0.128 0.000 0.989 248 E CA 0.989 57.333 56.400 -0.093 0.000 0.800 248 E CB -0.260 29.404 29.700 -0.061 0.000 0.746 248 E HN 0.517 nan 8.360 nan 0.000 0.452 249 E N 0.092 120.211 120.200 -0.135 0.000 2.072 249 E HA -0.138 4.214 4.350 0.004 0.000 0.191 249 E C 2.011 178.432 176.600 -0.297 0.000 0.985 249 E CA 0.653 56.935 56.400 -0.197 0.000 0.801 249 E CB -0.237 29.360 29.700 -0.170 0.000 0.750 249 E HN 0.310 nan 8.360 nan 0.000 0.452 250 M N -0.131 119.328 119.600 -0.235 0.000 2.073 250 M HA -0.223 4.260 4.480 0.004 0.000 0.258 250 M C 1.993 178.117 176.300 -0.293 0.000 1.070 250 M CA 1.500 56.652 55.300 -0.247 0.000 1.103 250 M CB -0.032 32.455 32.600 -0.187 0.000 1.321 250 M HN 0.041 nan 8.290 nan 0.000 0.405 251 M N 0.153 119.586 119.600 -0.278 0.000 2.159 251 M HA -0.191 4.291 4.480 0.004 0.000 0.263 251 M C 1.948 178.053 176.300 -0.324 0.000 1.063 251 M CA 1.753 56.843 55.300 -0.349 0.000 1.110 251 M CB -1.275 31.147 32.600 -0.297 0.000 1.374 251 M HN 0.267 nan 8.290 nan 0.000 0.411 252 K N -0.290 119.957 120.400 -0.256 0.000 2.074 252 K HA -0.177 4.146 4.320 0.004 0.000 0.209 252 K C 2.157 178.595 176.600 -0.270 0.000 1.048 252 K CA 1.516 57.688 56.287 -0.192 0.000 0.926 252 K CB -0.064 32.364 32.500 -0.120 0.000 0.713 252 K HN 0.287 nan 8.250 nan 0.000 0.444 253 R N -0.249 119.918 120.500 -0.555 0.000 2.073 253 R HA -0.034 4.308 4.340 0.004 0.000 0.229 253 R C 2.346 178.628 176.300 -0.030 0.000 1.120 253 R CA 1.127 56.851 56.100 -0.626 0.000 0.967 253 R CB -0.251 29.568 30.300 -0.802 0.000 0.862 253 R HN 0.175 nan 8.270 nan 0.000 0.436 254 A N 1.014 123.764 122.820 -0.115 0.000 1.902 254 A HA -0.052 4.270 4.320 0.004 0.000 0.217 254 A C 1.365 178.989 177.584 0.066 0.000 1.181 254 A CA 0.897 52.916 52.037 -0.030 0.000 0.623 254 A CB -0.485 18.373 19.000 -0.237 0.000 0.818 254 A HN 0.060 nan 8.150 nan 0.000 0.443 258 K N 0.782 121.314 120.400 0.221 0.000 2.057 258 K HA -0.141 4.181 4.320 0.004 0.000 0.207 258 K C 1.520 178.215 176.600 0.160 0.000 1.049 258 K CA 1.947 58.347 56.287 0.188 0.000 0.931 258 K CB -0.141 32.499 32.500 0.232 0.000 0.714 258 K HN 0.575 nan 8.250 nan 0.000 0.440 259 E N 0.435 120.736 120.200 0.168 0.000 2.153 259 E HA -0.135 4.218 4.350 0.004 0.000 0.194 259 E C 1.912 178.595 176.600 0.138 0.000 0.988 259 E CA 0.981 57.463 56.400 0.137 0.000 0.811 259 E CB 0.021 29.801 29.700 0.132 0.000 0.746 259 E HN 0.307 nan 8.360 nan 0.000 0.466 260 L N -1.016 120.311 121.223 0.173 0.000 2.492 260 L HA 0.092 4.434 4.340 0.004 0.000 0.223 260 L C 1.503 178.519 176.870 0.242 0.000 1.132 260 L CA 0.434 55.393 54.840 0.198 0.000 0.850 260 L CB 0.073 42.255 42.059 0.205 0.000 0.966 260 L HN 0.324 nan 8.230 nan 0.000 0.454 261 G N 0.465 109.382 108.800 0.194 0.000 2.148 261 G HA2 -0.274 3.688 3.960 0.004 0.000 0.254 261 G HA3 -0.274 3.688 3.960 0.004 0.000 0.254 261 G C 0.447 175.480 174.900 0.222 0.000 0.981 261 G CA 0.285 45.504 45.100 0.199 0.000 0.670 261 G HN 0.270 nan 8.290 nan 0.000 0.528 262 V N -1.795 118.220 119.914 0.168 0.000 2.924 262 V HA 0.607 4.729 4.120 0.004 0.000 0.305 262 V C 0.079 176.224 176.094 0.086 0.000 1.073 262 V CA -0.637 61.716 62.300 0.089 0.000 1.098 262 V CB 1.047 32.875 31.823 0.009 0.000 1.000 262 V HN 0.080 nan 8.190 nan 0.000 0.484 263 P HA 0.250 nan 4.420 nan 0.000 0.227 263 P C 0.130 177.451 177.300 0.035 0.000 1.161 263 P CA 0.753 63.896 63.100 0.072 0.000 0.788 263 P CB 0.463 32.234 31.700 0.118 0.000 0.822 264 I N -0.188 120.404 120.570 0.037 0.000 2.692 264 I HA 0.366 4.538 4.170 0.004 0.000 0.293 264 I C -1.051 175.058 176.117 -0.014 0.000 1.200 264 I CA -1.583 59.698 61.300 -0.031 0.000 1.036 264 I CB 2.278 40.213 38.000 -0.109 0.000 1.258 264 I HN -0.250 nan 8.210 nan 0.000 0.421 265 I N 4.448 124.994 120.570 -0.040 0.000 3.170 265 I HA 0.690 4.862 4.170 0.004 0.000 0.312 265 I C -0.805 175.303 176.117 -0.015 0.000 1.085 265 I CA -0.983 60.314 61.300 -0.004 0.000 0.999 265 I CB 2.146 40.164 38.000 0.031 0.000 1.233 265 I HN 0.721 nan 8.210 nan 0.000 0.467 266 M N 1.381 121.019 119.600 0.064 0.000 2.727 266 M HA 0.662 5.145 4.480 0.004 0.000 0.300 266 M C -1.448 174.962 176.300 0.184 0.000 1.246 266 M CA -0.555 54.818 55.300 0.120 0.000 0.835 266 M CB 2.233 34.963 32.600 0.216 0.000 1.755 266 M HN 0.798 nan 8.290 nan 0.000 0.473 267 H N -0.497 118.607 119.070 0.057 0.000 3.029 267 H HA 0.412 4.970 4.556 0.004 0.000 0.358 267 H C -2.089 173.282 175.328 0.072 0.000 1.129 267 H CA -0.593 55.477 56.048 0.037 0.000 1.230 267 H CB 1.698 31.466 29.762 0.010 0.000 1.827 267 H HN 0.779 nan 8.280 nan 0.000 0.530 268 D N 5.236 125.360 120.400 -0.460 0.000 2.468 268 D HA 0.007 4.649 4.640 0.004 0.000 0.218 268 D C 0.868 176.846 176.300 -0.536 0.000 1.155 268 D CA -0.207 53.599 54.000 -0.324 0.000 0.924 268 D CB -0.050 40.610 40.800 -0.232 0.000 1.029 268 D HN 0.625 nan 8.370 nan 0.000 0.515 269 Y N 1.276 121.300 120.300 -0.460 0.000 2.274 269 Y HA -0.129 4.423 4.550 0.004 0.000 0.290 269 Y C 1.341 176.955 175.900 -0.478 0.000 1.145 269 Y CA 1.040 58.893 58.100 -0.413 0.000 1.203 269 Y CB -0.515 37.802 38.460 -0.237 0.000 0.984 269 Y HN 0.233 nan 8.280 nan 0.000 0.533 270 L N 0.372 121.065 121.223 -0.884 0.000 2.202 270 L HA -0.038 4.305 4.340 0.004 0.000 0.205 270 L C 2.636 179.248 176.870 -0.430 0.000 1.083 270 L CA 1.401 55.766 54.840 -0.790 0.000 0.790 270 L CB -0.801 40.828 42.059 -0.717 0.000 0.942 270 L HN 0.420 nan 8.230 nan 0.000 0.452 271 T N -3.337 111.023 114.554 -0.323 0.000 2.942 271 T HA -0.012 4.340 4.350 0.004 0.000 0.265 271 T C 1.887 176.474 174.700 -0.189 0.000 1.062 271 T CA 0.861 62.833 62.100 -0.214 0.000 1.139 271 T CB -0.500 68.272 68.868 -0.161 0.000 0.883 271 T HN 0.320 nan 8.240 nan 0.000 0.468 272 G N 1.307 109.961 108.800 -0.242 0.000 2.396 272 G HA2 0.445 4.407 3.960 0.004 0.000 0.214 272 G HA3 0.445 4.407 3.960 0.004 0.000 0.214 272 G C 0.840 175.704 174.900 -0.061 0.000 1.166 272 G CA 0.215 45.248 45.100 -0.111 0.000 0.793 272 G HN 1.228 nan 8.290 nan 0.000 0.533 273 G N -1.959 106.744 108.800 -0.161 0.000 2.539 273 G HA2 0.010 3.972 3.960 0.004 0.000 0.686 273 G HA3 0.010 3.972 3.960 0.004 0.000 0.686 273 G C 0.087 174.921 174.900 -0.110 0.000 1.258 273 G CA -0.208 44.782 45.100 -0.183 0.000 0.846 273 G HN 0.063 nan 8.290 nan 0.000 0.647 274 F N 0.576 120.529 119.950 0.006 0.000 2.186 274 F HA 0.009 4.538 4.527 0.004 0.000 0.299 274 F C 3.098 178.922 175.800 0.040 0.000 1.090 274 F CA 2.266 60.280 58.000 0.022 0.000 1.307 274 F CB -0.557 38.403 39.000 -0.068 0.000 1.019 274 F HN 0.550 nan 8.300 nan 0.000 0.489 275 T N -0.159 114.514 114.554 0.199 0.000 2.674 275 T HA -0.192 4.160 4.350 0.004 0.000 0.265 275 T C 2.328 177.076 174.700 0.079 0.000 1.039 275 T CA 1.460 63.633 62.100 0.121 0.000 1.150 275 T CB -0.705 68.213 68.868 0.085 0.000 0.864 275 T HN 0.276 nan 8.240 nan 0.000 0.427 276 A N 1.956 124.816 122.820 0.065 0.000 1.902 276 A HA -0.155 4.167 4.320 0.004 0.000 0.217 276 A C 2.266 179.830 177.584 -0.034 0.000 1.181 276 A CA 1.653 53.697 52.037 0.012 0.000 0.623 276 A CB -0.801 18.224 19.000 0.041 0.000 0.818 276 A HN 0.541 nan 8.150 nan 0.000 0.443 277 N N -0.540 118.219 118.700 0.099 0.000 2.084 277 N HA -0.145 4.597 4.740 0.004 0.000 0.190 277 N C 1.666 177.205 175.510 0.047 0.000 1.030 277 N CA 2.082 55.188 53.050 0.092 0.000 0.849 277 N CB -0.199 38.462 38.487 0.289 0.000 1.012 277 N HN 0.432 nan 8.380 nan 0.000 0.423 278 T N 0.265 114.880 114.554 0.101 0.000 2.720 278 T HA -0.074 4.278 4.350 0.004 0.000 0.268 278 T C 2.125 176.844 174.700 0.031 0.000 1.037 278 T CA 1.304 63.452 62.100 0.080 0.000 1.144 278 T CB -0.344 68.589 68.868 0.109 0.000 0.864 278 T HN 0.212 nan 8.240 nan 0.000 0.444 279 S N 1.231 116.939 115.700 0.014 0.000 2.365 279 S HA -0.083 4.389 4.470 0.004 0.000 0.225 279 S C 1.923 176.521 174.600 -0.003 0.000 1.039 279 S CA 0.933 59.132 58.200 -0.002 0.000 1.033 279 S CB -0.504 62.681 63.200 -0.024 0.000 0.887 279 S HN 0.266 nan 8.310 nan 0.000 0.447 280 L N 1.575 122.760 121.223 -0.064 0.000 2.093 280 L HA 0.096 4.438 4.340 0.004 0.000 0.208 280 L C 2.311 179.190 176.870 0.016 0.000 1.085 280 L CA 1.679 56.480 54.840 -0.065 0.000 0.755 280 L CB -1.020 40.887 42.059 -0.253 0.000 0.904 280 L HN 0.241 nan 8.230 nan 0.000 0.435 281 A N -0.336 122.479 122.820 -0.009 0.000 1.902 281 A HA -0.174 4.148 4.320 0.004 0.000 0.217 281 A C 2.268 179.844 177.584 -0.013 0.000 1.181 281 A CA 2.041 54.070 52.037 -0.013 0.000 0.623 281 A CB -0.797 18.192 19.000 -0.019 0.000 0.818 281 A HN 0.484 nan 8.150 nan 0.000 0.443 282 I N -2.186 118.388 120.570 0.008 0.000 2.252 282 I HA -0.244 3.928 4.170 0.004 0.000 0.245 282 I C 2.432 178.555 176.117 0.010 0.000 1.102 282 I CA 1.589 62.888 61.300 -0.001 0.000 1.385 282 I CB -0.404 37.602 38.000 0.011 0.000 1.064 282 I HN 0.515 nan 8.210 nan 0.000 0.414 283 Y N 1.086 121.361 120.300 -0.042 0.000 2.151 283 Y HA -0.365 4.187 4.550 0.004 0.000 0.284 283 Y C 2.726 178.617 175.900 -0.015 0.000 1.166 283 Y CA 1.690 59.772 58.100 -0.029 0.000 1.163 283 Y CB -0.493 37.945 38.460 -0.036 0.000 0.974 283 Y HN 0.208 nan 8.280 nan 0.000 0.511 284 C N -0.081 119.232 119.300 0.021 0.000 2.429 284 C HA -0.145 4.317 4.460 0.004 0.000 0.277 284 C C 2.751 177.700 174.990 -0.068 0.000 1.262 284 C CA 1.408 60.422 59.018 -0.007 0.000 1.733 284 C CB -1.205 26.571 27.740 0.059 0.000 2.010 284 C HN 0.581 nan 8.230 nan 0.000 0.483 285 R N 1.814 122.226 120.500 -0.147 0.000 2.091 285 R HA -0.107 4.235 4.340 0.004 0.000 0.238 285 R C 1.421 177.638 176.300 -0.139 0.000 1.136 285 R CA 1.989 57.960 56.100 -0.215 0.000 0.959 285 R CB -0.899 29.286 30.300 -0.193 0.000 0.856 285 R HN 0.448 nan 8.270 nan 0.000 0.437 286 D N -0.421 119.875 120.400 -0.172 0.000 2.347 286 D HA -0.023 4.620 4.640 0.004 0.000 0.215 286 D C 0.267 176.439 176.300 -0.214 0.000 0.976 286 D CA 0.739 54.633 54.000 -0.177 0.000 0.884 286 D CB 0.067 40.758 40.800 -0.183 0.000 0.915 286 D HN 0.360 nan 8.370 nan 0.000 0.526 287 N N -0.745 117.799 118.700 -0.260 0.000 2.194 287 N HA 0.106 4.848 4.740 0.004 0.000 0.231 287 N C 0.862 176.331 175.510 -0.069 0.000 1.247 287 N CA 0.248 53.158 53.050 -0.232 0.000 0.884 287 N CB 1.919 40.110 38.487 -0.494 0.000 1.146 287 N HN 0.039 nan 8.380 nan 0.000 0.516 288 G N 1.677 110.494 108.800 0.027 0.000 2.203 288 G HA2 -0.287 3.675 3.960 0.004 0.000 0.263 288 G HA3 -0.287 3.675 3.960 0.004 0.000 0.263 288 G C 0.012 174.940 174.900 0.046 0.000 1.012 288 G CA 0.291 45.452 45.100 0.102 0.000 0.749 288 G HN 0.283 nan 8.290 nan 0.000 0.512 289 L N -0.032 121.254 121.223 0.104 0.000 2.326 289 L HA 0.507 4.849 4.340 0.004 0.000 0.278 289 L C 1.121 178.049 176.870 0.098 0.000 1.092 289 L CA -0.921 53.961 54.840 0.069 0.000 0.810 289 L CB 1.041 43.156 42.059 0.094 0.000 1.153 289 L HN 0.068 nan 8.230 nan 0.000 0.439 290 L N 3.916 125.116 121.223 -0.039 0.000 2.397 290 L HA 0.255 4.598 4.340 0.004 0.000 0.271 290 L C -0.393 176.419 176.870 -0.096 0.000 1.148 290 L CA -0.322 54.483 54.840 -0.059 0.000 0.825 290 L CB 1.006 42.959 42.059 -0.178 0.000 1.117 290 L HN 0.380 nan 8.230 nan 0.000 0.456 291 L N 2.905 124.060 121.223 -0.114 0.000 2.316 291 L HA 0.359 4.702 4.340 0.004 0.000 0.280 291 L C -0.523 176.176 176.870 -0.285 0.000 1.006 291 L CA -0.203 54.548 54.840 -0.148 0.000 0.836 291 L CB 1.009 43.030 42.059 -0.062 0.000 1.221 291 L HN 0.471 nan 8.230 nan 0.000 0.418 292 H N 5.347 124.134 119.070 -0.471 0.000 2.527 292 H HA 0.572 5.130 4.556 0.004 0.000 0.321 292 H C -0.906 174.302 175.328 -0.199 0.000 1.087 292 H CA -0.515 55.206 56.048 -0.545 0.000 1.337 292 H CB 0.810 29.946 29.762 -1.043 0.000 1.440 292 H HN 0.502 nan 8.280 nan 0.000 0.490 293 I N 5.686 125.893 120.570 -0.605 0.000 2.362 293 I HA 0.119 4.291 4.170 0.004 0.000 0.289 293 I C 0.032 175.987 176.117 -0.271 0.000 0.994 293 I CA -0.453 60.667 61.300 -0.300 0.000 1.158 293 I CB 0.941 38.757 38.000 -0.306 0.000 1.315 293 I HN 0.728 nan 8.210 nan 0.000 0.451 294 H N 7.509 126.499 119.070 -0.134 0.000 2.473 294 H HA 0.327 4.885 4.556 0.004 0.000 0.327 294 H C 0.343 175.626 175.328 -0.075 0.000 1.105 294 H CA -0.364 55.550 56.048 -0.223 0.000 1.280 294 H CB 1.492 31.153 29.762 -0.167 0.000 1.450 294 H HN 0.591 nan 8.280 nan 0.000 0.492 295 R N 3.067 123.352 120.500 -0.359 0.000 2.609 295 R HA 0.419 4.761 4.340 0.004 0.000 0.326 295 R C 0.028 176.342 176.300 0.024 0.000 1.090 295 R CA -0.493 55.599 56.100 -0.012 0.000 1.072 295 R CB 0.000 30.264 30.300 -0.061 0.000 1.330 295 R HN 0.382 nan 8.270 nan 0.000 0.572 296 A N 1.580 124.521 122.820 0.203 0.000 2.598 296 A HA 0.007 4.330 4.320 0.004 0.000 0.239 296 A C 0.965 178.549 177.584 -0.000 0.000 1.032 296 A CA 1.056 53.192 52.037 0.166 0.000 0.760 296 A CB -0.213 18.858 19.000 0.119 0.000 0.946 296 A HN 0.870 nan 8.150 nan 0.000 0.512 297 M N 0.215 119.798 119.600 -0.029 0.000 2.995 297 M HA -0.303 4.179 4.480 0.004 0.000 0.207 297 M C 1.066 177.295 176.300 -0.118 0.000 0.593 297 M CA 1.872 57.115 55.300 -0.096 0.000 0.791 297 M CB -1.973 30.559 32.600 -0.113 0.000 2.827 297 M HN 1.277 nan 8.290 nan 0.000 0.293 298 H N -0.821 118.181 119.070 -0.114 0.000 2.387 298 H HA 0.190 4.748 4.556 0.004 0.000 0.299 298 H C 1.693 176.981 175.328 -0.067 0.000 1.099 298 H CA 2.010 58.014 56.048 -0.073 0.000 1.315 298 H CB -0.533 29.198 29.762 -0.052 0.000 1.380 298 H HN 0.495 nan 8.280 nan 0.000 0.513 299 A N 1.079 123.324 122.820 -0.958 0.000 2.168 299 A HA 0.026 4.348 4.320 0.004 0.000 0.215 299 A C 2.428 179.848 177.584 -0.273 0.000 1.152 299 A CA 0.959 52.613 52.037 -0.639 0.000 0.716 299 A CB -0.649 17.966 19.000 -0.642 0.000 0.794 299 A HN 0.368 nan 8.150 nan 0.000 0.465 300 V N -0.361 119.430 119.914 -0.205 0.000 2.515 300 V HA -0.212 3.910 4.120 0.004 0.000 0.250 300 V C 2.180 178.237 176.094 -0.061 0.000 1.058 300 V CA 2.064 64.300 62.300 -0.108 0.000 1.064 300 V CB -0.428 31.342 31.823 -0.088 0.000 0.675 300 V HN 0.623 nan 8.190 nan 0.000 0.461 301 I N 0.434 120.969 120.570 -0.059 0.000 3.081 301 I HA -0.001 4.171 4.170 0.004 0.000 0.274 301 I C 1.648 177.766 176.117 0.001 0.000 1.178 301 I CA 1.046 62.336 61.300 -0.016 0.000 1.460 301 I CB 0.011 38.013 38.000 0.002 0.000 1.137 301 I HN 0.459 nan 8.210 nan 0.000 0.443 302 D N -0.560 119.831 120.400 -0.015 0.000 2.469 302 D HA -0.024 4.618 4.640 0.004 0.000 0.213 302 D C 1.822 178.097 176.300 -0.041 0.000 1.135 302 D CA -0.066 53.929 54.000 -0.008 0.000 0.834 302 D CB 0.067 40.898 40.800 0.053 0.000 1.009 302 D HN -0.080 nan 8.370 nan 0.000 0.507 303 R N 0.238 120.709 120.500 -0.048 0.000 2.075 303 R HA 0.068 4.410 4.340 0.004 0.000 0.226 303 R C 0.467 176.775 176.300 0.013 0.000 1.114 303 R CA 1.045 57.122 56.100 -0.038 0.000 0.972 303 R CB -0.092 30.168 30.300 -0.066 0.000 0.869 303 R HN 0.057 nan 8.270 nan 0.000 0.437 304 Q N 0.458 120.280 119.800 0.038 0.000 2.293 304 Q HA 0.071 4.413 4.340 0.004 0.000 0.251 304 Q C 0.298 176.359 176.000 0.101 0.000 0.930 304 Q CA 0.069 55.914 55.803 0.070 0.000 0.893 304 Q CB 1.310 30.098 28.738 0.083 0.000 1.215 304 Q HN 0.239 nan 8.270 nan 0.000 0.425 305 R N 1.965 122.526 120.500 0.102 0.000 2.148 305 R HA -0.097 4.246 4.340 0.004 0.000 0.223 305 R C 1.245 177.617 176.300 0.120 0.000 1.088 305 R CA 1.316 57.487 56.100 0.118 0.000 0.985 305 R CB 0.332 30.692 30.300 0.100 0.000 0.880 305 R HN 0.649 nan 8.270 nan 0.000 0.451 306 N N -1.250 117.526 118.700 0.126 0.000 2.405 306 N HA -0.097 4.646 4.740 0.004 0.000 0.175 306 N C -0.320 175.316 175.510 0.209 0.000 1.051 306 N CA 0.556 53.688 53.050 0.137 0.000 0.899 306 N CB 0.159 38.716 38.487 0.116 0.000 1.000 306 N HN 0.217 nan 8.380 nan 0.000 0.451 307 H N -1.279 117.859 119.070 0.113 0.000 2.954 307 H HA 0.570 5.128 4.556 0.003 0.000 0.361 307 H C 0.112 175.539 175.328 0.165 0.000 1.122 307 H CA 0.429 56.574 56.048 0.161 0.000 1.217 307 H CB 1.519 31.362 29.762 0.135 0.000 1.776 307 H HN 0.331 nan 8.280 nan 0.000 0.533 308 G N 2.581 111.326 108.800 -0.091 0.000 2.250 308 G HA2 -0.023 3.939 3.960 0.004 0.000 0.196 308 G HA3 -0.023 3.939 3.960 0.004 0.000 0.196 308 G C -1.526 173.368 174.900 -0.010 0.000 1.308 308 G CA -0.304 44.763 45.100 -0.056 0.000 1.207 308 G HN 0.650 nan 8.290 nan 0.000 0.505 309 I N 0.913 121.472 120.570 -0.017 0.000 2.499 309 I HA 0.336 4.508 4.170 0.004 0.000 0.288 309 I C 0.030 176.193 176.117 0.076 0.000 1.048 309 I CA -0.877 60.428 61.300 0.009 0.000 1.062 309 I CB 2.070 40.033 38.000 -0.061 0.000 1.238 309 I HN 0.671 nan 8.210 nan 0.000 0.426 310 H N 4.898 123.984 119.070 0.027 0.000 2.815 310 H HA 0.020 4.578 4.556 0.004 0.000 0.350 310 H C 0.522 175.902 175.328 0.086 0.000 1.080 310 H CA 0.557 56.653 56.048 0.079 0.000 1.433 310 H CB 1.061 30.862 29.762 0.065 0.000 1.432 310 H HN 0.641 nan 8.280 nan 0.000 0.592 311 F N 5.401 125.188 119.950 -0.271 0.000 2.184 311 F HA -0.268 4.261 4.527 0.004 0.000 0.301 311 F C 2.605 178.355 175.800 -0.083 0.000 1.076 311 F CA 1.986 59.873 58.000 -0.189 0.000 1.295 311 F CB -0.115 38.625 39.000 -0.434 0.000 1.026 311 F HN 0.696 nan 8.300 nan 0.000 0.494 312 R N -0.370 120.190 120.500 0.099 0.000 2.127 312 R HA -0.125 4.218 4.340 0.004 0.000 0.238 312 R C 1.775 178.020 176.300 -0.090 0.000 1.134 312 R CA 1.930 58.008 56.100 -0.037 0.000 0.975 312 R CB -1.388 29.058 30.300 0.243 0.000 0.865 312 R HN 0.303 nan 8.270 nan 0.000 0.447 313 V N 1.835 121.739 119.914 -0.016 0.000 2.379 313 V HA -0.143 3.979 4.120 0.004 0.000 0.245 313 V C 2.447 178.570 176.094 0.047 0.000 1.044 313 V CA 1.410 63.717 62.300 0.012 0.000 1.036 313 V CB -0.385 31.434 31.823 -0.006 0.000 0.664 313 V HN 0.263 nan 8.190 nan 0.000 0.453 314 L N 0.304 121.517 121.223 -0.016 0.000 2.131 314 L HA -0.114 4.228 4.340 0.004 0.000 0.210 314 L C 2.688 179.481 176.870 -0.129 0.000 1.092 314 L CA 1.400 56.298 54.840 0.097 0.000 0.759 314 L CB -0.805 41.358 42.059 0.173 0.000 0.903 314 L HN 0.352 nan 8.230 nan 0.000 0.435 315 A N 0.115 122.557 122.820 -0.630 0.000 1.897 315 A HA -0.169 4.153 4.320 0.004 0.000 0.215 315 A C 2.370 179.835 177.584 -0.198 0.000 1.181 315 A CA 1.333 53.032 52.037 -0.563 0.000 0.620 315 A CB -0.265 18.269 19.000 -0.777 0.000 0.821 315 A HN 0.262 nan 8.150 nan 0.000 0.443 316 K N -0.305 120.065 120.400 -0.050 0.000 2.057 316 K HA -0.090 4.233 4.320 0.004 0.000 0.207 316 K C 2.305 178.954 176.600 0.082 0.000 1.049 316 K CA 1.128 57.513 56.287 0.164 0.000 0.931 316 K CB -0.305 32.329 32.500 0.223 0.000 0.714 316 K HN 0.442 nan 8.250 nan 0.000 0.440 317 A N 1.829 124.673 122.820 0.040 0.000 1.902 317 A HA -0.151 4.171 4.320 0.004 0.000 0.217 317 A C 2.041 179.595 177.584 -0.049 0.000 1.181 317 A CA 0.990 52.991 52.037 -0.060 0.000 0.623 317 A CB -0.572 18.358 19.000 -0.117 0.000 0.818 317 A HN 0.248 nan 8.150 nan 0.000 0.443 318 L N -0.238 120.985 121.223 -0.000 0.000 2.042 318 L HA -0.180 4.162 4.340 0.004 0.000 0.210 318 L C 2.494 179.236 176.870 -0.213 0.000 1.076 318 L CA 2.435 57.162 54.840 -0.187 0.000 0.749 318 L CB -0.857 40.851 42.059 -0.586 0.000 0.893 318 L HN 0.532 nan 8.230 nan 0.000 0.432 319 R N -0.705 119.652 120.500 -0.238 0.000 2.105 319 R HA -0.211 4.131 4.340 0.004 0.000 0.239 319 R C 2.286 178.432 176.300 -0.258 0.000 1.135 319 R CA 1.995 57.903 56.100 -0.321 0.000 0.967 319 R CB -0.101 29.851 30.300 -0.580 0.000 0.861 319 R HN 0.379 nan 8.270 nan 0.000 0.442 320 M N -1.213 118.248 119.600 -0.231 0.000 2.160 320 M HA -0.087 4.395 4.480 0.004 0.000 0.264 320 M C 2.460 178.661 176.300 -0.165 0.000 1.073 320 M CA 1.499 56.583 55.300 -0.360 0.000 1.142 320 M CB -0.112 31.972 32.600 -0.861 0.000 1.358 320 M HN 0.101 nan 8.290 nan 0.000 0.422 321 S N -0.251 115.395 115.700 -0.090 0.000 2.368 321 S HA 0.054 4.527 4.470 0.004 0.000 0.225 321 S C 0.848 175.473 174.600 0.042 0.000 1.030 321 S CA 1.335 59.578 58.200 0.072 0.000 0.999 321 S CB -0.393 62.919 63.200 0.187 0.000 0.844 321 S HN 0.662 nan 8.310 nan 0.000 0.459 322 G N -1.601 107.175 108.800 -0.040 0.000 3.101 322 G HA2 0.430 4.393 3.960 0.004 0.000 0.672 322 G HA3 0.430 4.393 3.960 0.004 0.000 0.672 322 G C -0.339 174.499 174.900 -0.104 0.000 1.331 322 G CA -0.457 44.600 45.100 -0.072 0.000 0.925 322 G HN 1.061 nan 8.290 nan 0.000 0.596 323 G N 0.429 109.147 108.800 -0.136 0.000 2.655 323 G HA2 0.610 4.573 3.960 0.004 0.000 0.296 323 G HA3 0.610 4.573 3.960 0.004 0.000 0.296 323 G C -0.139 174.688 174.900 -0.121 0.000 1.485 323 G CA 0.239 45.252 45.100 -0.145 0.000 0.869 323 G HN 0.365 nan 8.290 nan 0.000 0.540 324 D N -0.459 119.881 120.400 -0.101 0.000 2.240 324 D HA 0.081 4.723 4.640 0.004 0.000 0.206 324 D C 0.376 176.740 176.300 0.108 0.000 0.963 324 D CA 1.053 55.043 54.000 -0.017 0.000 0.863 324 D CB 0.324 41.113 40.800 -0.018 0.000 0.973 324 D HN 0.539 nan 8.370 nan 0.000 0.501 325 H N -0.730 118.208 119.070 -0.219 0.000 2.679 325 H HA 0.557 5.115 4.556 0.004 0.000 0.367 325 H C -1.073 174.049 175.328 -0.344 0.000 1.162 325 H CA -1.063 54.826 56.048 -0.266 0.000 1.181 325 H CB 2.773 32.341 29.762 -0.322 0.000 1.693 325 H HN -0.121 nan 8.280 nan 0.000 0.538 326 L N 1.622 122.759 121.223 -0.143 0.000 2.493 326 L HA 0.220 4.562 4.340 0.004 0.000 0.265 326 L C -0.918 175.913 176.870 -0.065 0.000 0.954 326 L CA -0.414 54.339 54.840 -0.145 0.000 0.844 326 L CB 1.589 43.573 42.059 -0.125 0.000 1.302 326 L HN 0.707 nan 8.230 nan 0.000 0.405 327 H N 2.684 121.621 119.070 -0.222 0.000 3.001 327 H HA 0.151 4.710 4.556 0.004 0.000 0.334 327 H C 0.306 175.535 175.328 -0.165 0.000 1.034 327 H CA 0.994 56.913 56.048 -0.215 0.000 1.420 327 H CB 0.993 30.552 29.762 -0.338 0.000 1.405 327 H HN 0.793 nan 8.280 nan 0.000 0.593 328 S N 1.745 117.428 115.700 -0.030 0.000 2.666 328 S HA 0.299 4.771 4.470 0.004 0.000 0.239 328 S C 0.910 175.619 174.600 0.181 0.000 1.031 328 S CA 0.113 58.429 58.200 0.193 0.000 1.015 328 S CB 1.084 64.487 63.200 0.337 0.000 0.981 328 S HN 1.096 nan 8.310 nan 0.000 0.547 329 G N 1.221 110.013 108.800 -0.013 0.000 2.746 329 G HA2 -0.094 3.868 3.960 0.004 0.000 0.685 329 G HA3 -0.094 3.868 3.960 0.004 0.000 0.685 329 G C 0.268 175.221 174.900 0.088 0.000 1.350 329 G CA 0.120 45.236 45.100 0.026 0.000 0.837 329 G HN 0.995 nan 8.290 nan 0.000 0.564 330 T N -3.022 111.564 114.554 0.053 0.000 2.959 330 T HA 0.445 4.798 4.350 0.004 0.000 0.254 330 T C 1.845 176.612 174.700 0.113 0.000 1.003 330 T CA 1.332 63.476 62.100 0.074 0.000 0.950 330 T CB 0.438 69.241 68.868 -0.109 0.000 1.090 330 T HN 2.279 nan 8.240 nan 0.000 0.503 331 V N 0.813 120.764 119.914 0.062 0.000 0.481 331 V HA -0.330 3.792 4.120 0.004 0.000 0.092 331 V C 2.010 178.111 176.094 0.013 0.000 2.400 331 V CA 1.902 64.219 62.300 0.028 0.000 3.646 331 V CB -1.952 29.868 31.823 -0.006 0.000 0.927 331 V HN 0.691 nan 8.190 nan 0.000 0.973 332 V N -1.104 118.792 119.914 -0.030 0.000 3.647 332 V HA 0.707 4.829 4.120 0.004 0.000 0.279 332 V C 1.189 177.197 176.094 -0.145 0.000 1.314 332 V CA 1.187 63.453 62.300 -0.055 0.000 1.125 332 V CB -0.051 31.737 31.823 -0.058 0.000 0.907 332 V HN 0.910 nan 8.190 nan 0.000 0.434 333 G N 1.298 109.976 108.800 -0.204 0.000 2.641 333 G HA2 0.311 4.274 3.960 0.004 0.000 0.239 333 G HA3 0.311 4.274 3.960 0.004 0.000 0.239 333 G C 0.714 175.328 174.900 -0.476 0.000 1.402 333 G CA 0.001 44.902 45.100 -0.332 0.000 1.046 333 G HN 0.427 nan 8.290 nan 0.000 0.565 334 K N -1.122 118.755 120.400 -0.871 0.000 2.432 334 K HA 0.139 4.462 4.320 0.004 0.000 0.196 334 K C 0.154 176.521 176.600 -0.387 0.000 1.038 334 K CA 0.408 56.104 56.287 -0.984 0.000 0.986 334 K CB -0.260 31.637 32.500 -1.006 0.000 0.782 334 K HN 0.186 nan 8.250 nan 0.000 0.485 335 L N 1.514 122.583 121.223 -0.257 0.000 2.330 335 L HA 0.331 4.673 4.340 0.004 0.000 0.271 335 L C -0.049 176.778 176.870 -0.071 0.000 1.013 335 L CA -1.002 53.753 54.840 -0.142 0.000 0.816 335 L CB 1.748 43.745 42.059 -0.103 0.000 1.287 335 L HN 0.065 nan 8.230 nan 0.000 0.435 336 E N 0.490 120.666 120.200 -0.040 0.000 2.373 336 E HA 0.516 4.869 4.350 0.004 0.000 0.267 336 E C -0.429 176.198 176.600 0.045 0.000 1.032 336 E CA -0.122 56.284 56.400 0.009 0.000 0.889 336 E CB 0.902 30.606 29.700 0.007 0.000 0.984 336 E HN 0.752 nan 8.360 nan 0.000 0.425 337 G N 3.936 112.780 108.800 0.073 0.000 1.885 337 G HA2 -0.019 3.943 3.960 0.004 0.000 0.309 337 G HA3 -0.019 3.943 3.960 0.004 0.000 0.309 337 G C -1.147 173.809 174.900 0.094 0.000 1.751 337 G CA -0.735 44.435 45.100 0.116 0.000 0.949 337 G HN 0.463 nan 8.290 nan 0.000 0.564 338 E N 2.291 122.555 120.200 0.107 0.000 2.354 338 E HA 0.180 4.532 4.350 0.004 0.000 0.269 338 E C 1.428 178.040 176.600 0.021 0.000 1.036 338 E CA -0.645 55.797 56.400 0.070 0.000 0.876 338 E CB 1.099 30.850 29.700 0.085 0.000 1.009 338 E HN 0.569 nan 8.360 nan 0.000 0.416 339 R N 2.949 123.442 120.500 -0.013 0.000 2.094 339 R HA -0.197 4.145 4.340 0.004 0.000 0.239 339 R C 1.430 177.670 176.300 -0.100 0.000 1.137 339 R CA 1.824 57.881 56.100 -0.072 0.000 0.943 339 R CB 0.081 30.345 30.300 -0.059 0.000 0.850 339 R HN 0.508 nan 8.270 nan 0.000 0.433 340 E N -0.029 120.137 120.200 -0.056 0.000 2.106 340 E HA -0.109 4.244 4.350 0.004 0.000 0.192 340 E C 2.124 178.685 176.600 -0.066 0.000 0.984 340 E CA 0.921 57.284 56.400 -0.061 0.000 0.806 340 E CB -0.231 29.450 29.700 -0.032 0.000 0.750 340 E HN 0.213 nan 8.360 nan 0.000 0.458 341 V N 1.312 121.220 119.914 -0.011 0.000 2.295 341 V HA -0.241 3.881 4.120 0.004 0.000 0.246 341 V C 2.352 178.340 176.094 -0.176 0.000 1.049 341 V CA 2.165 64.503 62.300 0.062 0.000 1.024 341 V CB -0.801 31.178 31.823 0.259 0.000 0.648 341 V HN 0.278 nan 8.190 nan 0.000 0.447 342 T N 0.286 114.630 114.554 -0.350 0.000 2.777 342 T HA -0.106 4.246 4.350 0.004 0.000 0.266 342 T C 1.891 176.130 174.700 -0.768 0.000 1.040 342 T CA 1.451 63.018 62.100 -0.888 0.000 1.141 342 T CB -0.292 68.341 68.868 -0.392 0.000 0.868 342 T HN 0.285 nan 8.240 nan 0.000 0.444 343 L N 0.664 121.642 121.223 -0.408 0.000 2.079 343 L HA -0.048 4.295 4.340 0.004 0.000 0.210 343 L C 2.959 179.703 176.870 -0.211 0.000 1.081 343 L CA 1.330 55.998 54.840 -0.288 0.000 0.752 343 L CB -1.006 40.933 42.059 -0.199 0.000 0.896 343 L HN 0.355 nan 8.230 nan 0.000 0.433 344 G N 0.995 109.686 108.800 -0.182 0.000 2.459 344 G HA2 -0.328 3.634 3.960 0.004 0.000 0.217 344 G HA3 -0.328 3.634 3.960 0.004 0.000 0.217 344 G C 1.318 176.242 174.900 0.039 0.000 1.183 344 G CA 1.125 46.195 45.100 -0.050 0.000 0.776 344 G HN 0.487 nan 8.290 nan 0.000 0.552 345 F N 0.594 120.616 119.950 0.120 0.000 2.456 345 F HA 0.235 4.764 4.527 0.003 0.000 0.298 345 F C 2.242 178.116 175.800 0.124 0.000 1.104 345 F CA 0.122 58.204 58.000 0.136 0.000 1.435 345 F CB -0.902 38.209 39.000 0.186 0.000 1.078 345 F HN -0.007 nan 8.300 nan 0.000 0.546 346 V N 1.515 121.463 119.914 0.057 0.000 2.343 346 V HA -0.283 3.839 4.120 0.004 0.000 0.247 346 V C 2.167 178.324 176.094 0.105 0.000 1.051 346 V CA 2.393 64.772 62.300 0.131 0.000 1.036 346 V CB -0.721 31.133 31.823 0.052 0.000 0.654 346 V HN 0.255 nan 8.190 nan 0.000 0.451 347 D N -0.004 120.435 120.400 0.066 0.000 2.149 347 D HA -0.148 4.495 4.640 0.004 0.000 0.198 347 D C 2.096 178.476 176.300 0.134 0.000 0.990 347 D CA 1.204 55.254 54.000 0.083 0.000 0.839 347 D CB -0.278 40.561 40.800 0.066 0.000 0.948 347 D HN 0.350 nan 8.370 nan 0.000 0.460 348 L N -0.226 121.110 121.223 0.189 0.000 2.131 348 L HA -0.116 4.226 4.340 0.004 0.000 0.210 348 L C 2.484 179.433 176.870 0.131 0.000 1.092 348 L CA 0.749 55.756 54.840 0.279 0.000 0.759 348 L CB -0.235 42.012 42.059 0.313 0.000 0.903 348 L HN 0.052 nan 8.230 nan 0.000 0.435 349 M N -1.294 118.341 119.600 0.059 0.000 2.193 349 M HA -0.109 4.374 4.480 0.004 0.000 0.265 349 M C 2.310 178.509 176.300 -0.167 0.000 1.071 349 M CA 1.610 56.859 55.300 -0.084 0.000 1.140 349 M CB -0.095 32.525 32.600 0.034 0.000 1.369 349 M HN 0.112 nan 8.290 nan 0.000 0.423 350 R N -0.497 119.966 120.500 -0.061 0.000 2.146 350 R HA 0.086 4.429 4.340 0.004 0.000 0.206 350 R C 0.024 176.297 176.300 -0.046 0.000 1.049 350 R CA 0.331 56.400 56.100 -0.052 0.000 1.029 350 R CB 0.155 30.462 30.300 0.012 0.000 0.949 350 R HN 0.258 nan 8.270 nan 0.000 0.471 351 D N 0.164 120.569 120.400 0.009 0.000 2.348 351 D HA -0.001 4.642 4.640 0.004 0.000 0.249 351 D C 0.321 176.704 176.300 0.138 0.000 1.110 351 D CA -0.037 54.013 54.000 0.083 0.000 0.967 351 D CB 1.139 42.018 40.800 0.131 0.000 1.139 351 D HN -0.100 nan 8.370 nan 0.000 0.466 352 D N -1.205 119.312 120.400 0.196 0.000 2.240 352 D HA -0.079 4.564 4.640 0.004 0.000 0.206 352 D C -0.660 175.885 176.300 0.408 0.000 0.963 352 D CA 0.512 54.683 54.000 0.284 0.000 0.863 352 D CB 0.266 41.190 40.800 0.207 0.000 0.973 352 D HN 0.305 nan 8.370 nan 0.000 0.501 353 Y N 0.033 120.447 120.300 0.190 0.000 2.361 353 Y HA 0.455 5.007 4.550 0.004 0.000 0.328 353 Y C -1.662 174.314 175.900 0.125 0.000 1.044 353 Y CA -0.963 57.220 58.100 0.138 0.000 1.085 353 Y CB 1.606 40.117 38.460 0.084 0.000 1.194 353 Y HN -0.316 nan 8.280 nan 0.000 0.438 354 V N 5.838 125.641 119.914 -0.185 0.000 2.483 354 V HA 0.351 4.473 4.120 0.004 0.000 0.297 354 V C -0.425 175.553 176.094 -0.193 0.000 1.027 354 V CA -1.042 61.217 62.300 -0.069 0.000 0.855 354 V CB 1.520 33.371 31.823 0.047 0.000 0.995 354 V HN 0.683 nan 8.190 nan 0.000 0.424 355 E N 2.726 122.895 120.200 -0.052 0.000 2.366 355 E HA 0.165 4.517 4.350 0.004 0.000 0.266 355 E C 0.011 176.601 176.600 -0.017 0.000 1.051 355 E CA -0.553 55.832 56.400 -0.024 0.000 0.884 355 E CB 1.258 31.000 29.700 0.069 0.000 1.006 355 E HN 0.526 nan 8.360 nan 0.000 0.417 356 K N 2.045 122.439 120.400 -0.010 0.000 2.543 356 K HA -0.156 4.166 4.320 0.004 0.000 0.279 356 K C -0.612 175.968 176.600 -0.032 0.000 1.001 356 K CA 0.842 57.121 56.287 -0.014 0.000 1.088 356 K CB 0.245 32.742 32.500 -0.005 0.000 0.863 356 K HN 0.353 nan 8.250 nan 0.000 0.488 357 D N 4.063 124.426 120.400 -0.062 0.000 2.474 357 D HA 0.127 4.769 4.640 0.004 0.000 0.234 357 D C 0.301 176.528 176.300 -0.122 0.000 1.323 357 D CA -0.451 53.507 54.000 -0.071 0.000 0.915 357 D CB 0.506 41.283 40.800 -0.038 0.000 1.487 357 D HN 0.474 nan 8.370 nan 0.000 0.524 358 R N 0.617 121.011 120.500 -0.176 0.000 2.152 358 R HA -0.065 4.277 4.340 0.004 0.000 0.232 358 R C 1.801 177.993 176.300 -0.179 0.000 1.117 358 R CA 1.153 57.092 56.100 -0.268 0.000 0.981 358 R CB -0.541 29.579 30.300 -0.299 0.000 0.870 358 R HN 0.481 nan 8.270 nan 0.000 0.451 359 S N 0.094 115.727 115.700 -0.112 0.000 2.507 359 S HA -0.030 4.443 4.470 0.004 0.000 0.235 359 S C 1.518 176.082 174.600 -0.059 0.000 0.988 359 S CA 0.567 58.722 58.200 -0.074 0.000 0.944 359 S CB 0.016 63.184 63.200 -0.054 0.000 0.762 359 S HN 0.260 nan 8.310 nan 0.000 0.526 360 R N -0.025 120.436 120.500 -0.064 0.000 2.543 360 R HA 0.334 4.676 4.340 0.004 0.000 0.323 360 R C 1.189 177.472 176.300 -0.028 0.000 1.002 360 R CA 0.329 56.403 56.100 -0.043 0.000 1.106 360 R CB 0.497 30.773 30.300 -0.040 0.000 1.280 360 R HN 0.501 nan 8.270 nan 0.000 0.549 361 G N 1.594 110.355 108.800 -0.065 0.000 2.143 361 G HA2 -0.268 3.694 3.960 0.004 0.000 0.249 361 G HA3 -0.268 3.694 3.960 0.004 0.000 0.249 361 G C 0.124 175.040 174.900 0.026 0.000 0.981 361 G CA -0.198 44.879 45.100 -0.038 0.000 0.665 361 G HN 0.253 nan 8.290 nan 0.000 0.528 362 I N 1.006 121.557 120.570 -0.032 0.000 2.291 362 I HA 0.332 4.504 4.170 0.004 0.000 0.292 362 I C 1.287 177.375 176.117 -0.049 0.000 1.064 362 I CA -0.897 60.423 61.300 0.032 0.000 1.269 362 I CB 0.440 38.456 38.000 0.025 0.000 1.418 362 I HN 0.059 nan 8.210 nan 0.000 0.485 363 Y N 5.180 125.360 120.300 -0.200 0.000 2.475 363 Y HA 0.151 4.703 4.550 0.003 0.000 0.289 363 Y C 0.313 175.877 175.900 -0.560 0.000 1.121 363 Y CA 0.500 58.351 58.100 -0.414 0.000 1.257 363 Y CB -0.035 38.036 38.460 -0.648 0.000 1.026 363 Y HN 0.301 nan 8.280 nan 0.000 0.555 364 F N -1.501 118.547 119.950 0.164 0.000 2.551 364 F HA 0.372 4.901 4.527 0.003 0.000 0.316 364 F C 0.333 176.115 175.800 -0.030 0.000 1.089 364 F CA -1.777 56.264 58.000 0.068 0.000 0.915 364 F CB 1.005 40.035 39.000 0.050 0.000 1.186 364 F HN -0.491 nan 8.300 nan 0.000 0.456 365 T N 2.133 116.767 114.554 0.133 0.000 2.867 365 T HA 0.154 4.506 4.350 0.004 0.000 0.297 365 T C -0.325 174.278 174.700 -0.162 0.000 0.989 365 T CA 0.191 62.252 62.100 -0.065 0.000 1.159 365 T CB 0.233 69.053 68.868 -0.079 0.000 0.928 365 T HN 0.436 nan 8.240 nan 0.000 0.538 366 Q N 3.032 122.653 119.800 -0.299 0.000 2.333 366 Q HA 0.356 4.699 4.340 0.004 0.000 0.268 366 Q C -1.388 174.287 176.000 -0.542 0.000 1.007 366 Q CA -0.701 54.858 55.803 -0.407 0.000 0.810 366 Q CB 1.252 29.777 28.738 -0.355 0.000 1.264 366 Q HN 0.481 nan 8.270 nan 0.000 0.452 367 D N 3.877 123.991 120.400 -0.475 0.000 2.381 367 D HA 0.288 4.931 4.640 0.004 0.000 0.235 367 D C -1.199 174.972 176.300 -0.216 0.000 1.068 367 D CA -0.224 53.648 54.000 -0.215 0.000 0.832 367 D CB 0.434 41.236 40.800 0.003 0.000 1.101 367 D HN 0.470 nan 8.370 nan 0.000 0.515 371 M N 3.909 123.585 119.600 0.127 0.000 2.252 371 M HA 0.216 4.698 4.480 0.004 0.000 0.348 371 M C -2.585 173.693 176.300 -0.036 0.000 1.334 371 M CA -0.936 54.400 55.300 0.059 0.000 1.071 371 M CB 0.260 32.926 32.600 0.111 0.000 1.763 371 M HN -0.151 nan 8.290 nan 0.000 0.452 372 P HA 0.082 nan 4.420 nan 0.000 0.266 372 P C -0.419 176.788 177.300 -0.155 0.000 1.193 372 P CA -0.008 63.050 63.100 -0.071 0.000 0.770 372 P CB 0.302 31.971 31.700 -0.051 0.000 0.836 373 G N 1.316 110.038 108.800 -0.130 0.000 2.503 373 G HA2 0.421 4.383 3.960 0.004 0.000 0.257 373 G HA3 0.421 4.383 3.960 0.004 0.000 0.257 373 G C -0.677 174.143 174.900 -0.133 0.000 1.214 373 G CA -0.411 44.584 45.100 -0.173 0.000 0.839 373 G HN 0.359 nan 8.290 nan 0.000 0.559 374 V N 2.469 122.287 119.914 -0.159 0.000 2.481 374 V HA 0.326 4.448 4.120 0.004 0.000 0.286 374 V C 0.442 176.494 176.094 -0.069 0.000 1.042 374 V CA -0.696 61.537 62.300 -0.112 0.000 0.928 374 V CB 1.529 33.257 31.823 -0.158 0.000 0.986 374 V HN 0.836 nan 8.190 nan 0.000 0.462 375 M N 9.116 128.685 119.600 -0.052 0.000 2.194 375 M HA 0.354 4.836 4.480 0.004 0.000 0.347 375 M C -2.364 173.850 176.300 -0.143 0.000 1.439 375 M CA -1.140 54.096 55.300 -0.105 0.000 1.131 375 M CB 0.842 33.327 32.600 -0.191 0.000 1.733 375 M HN 0.366 nan 8.290 nan 0.000 0.467 376 P HA 0.128 nan 4.420 nan 0.000 0.275 376 P C -1.285 175.847 177.300 -0.279 0.000 1.228 376 P CA -0.267 62.773 63.100 -0.101 0.000 0.786 376 P CB 0.732 32.458 31.700 0.042 0.000 0.927 377 V N 2.396 122.118 119.914 -0.321 0.000 2.444 377 V HA 0.542 4.664 4.120 0.004 0.000 0.294 377 V C 0.322 176.098 176.094 -0.530 0.000 1.022 377 V CA -0.834 61.195 62.300 -0.452 0.000 0.850 377 V CB 1.363 32.886 31.823 -0.500 0.000 0.992 377 V HN 0.688 nan 8.190 nan 0.000 0.426 378 A N 3.766 126.227 122.820 -0.598 0.000 2.249 378 A HA 0.844 5.166 4.320 0.004 0.000 0.314 378 A C -0.013 177.308 177.584 -0.437 0.000 1.290 378 A CA -0.272 51.435 52.037 -0.550 0.000 0.893 378 A CB 1.047 19.594 19.000 -0.754 0.000 1.165 378 A HN 0.920 nan 8.150 nan 0.000 0.530 379 S N 1.781 117.284 115.700 -0.327 0.000 2.537 379 S HA 0.744 5.216 4.470 0.004 0.000 0.270 379 S C -0.498 173.993 174.600 -0.182 0.000 1.142 379 S CA 0.432 58.470 58.200 -0.269 0.000 0.870 379 S CB 1.326 64.425 63.200 -0.168 0.000 1.112 379 S HN 2.594 nan 8.310 nan 0.000 0.466 380 G N 1.580 110.261 108.800 -0.197 0.000 2.730 380 G HA2 0.448 4.410 3.960 0.004 0.000 0.644 380 G HA3 0.448 4.410 3.960 0.004 0.000 0.644 380 G C 0.876 175.614 174.900 -0.269 0.000 1.168 380 G CA 0.331 45.324 45.100 -0.180 0.000 1.240 380 G HN 2.208 nan 8.290 nan 0.000 0.551 381 G N 0.106 108.772 108.800 -0.224 0.000 2.198 381 G HA2 -0.001 3.961 3.960 0.004 0.000 0.257 381 G HA3 -0.001 3.961 3.960 0.004 0.000 0.257 381 G C 0.531 175.385 174.900 -0.076 0.000 1.042 381 G CA 0.896 45.866 45.100 -0.216 0.000 0.791 381 G HN 2.254 nan 8.290 nan 0.000 0.502 382 I N -1.996 118.502 120.570 -0.119 0.000 2.607 382 I HA 0.954 5.126 4.170 0.004 0.000 0.305 382 I C 0.241 176.539 176.117 0.302 0.000 0.995 382 I CA -1.425 59.869 61.300 -0.010 0.000 1.148 382 I CB 1.615 39.445 38.000 -0.283 0.000 1.323 382 I HN 0.335 nan 8.210 nan 0.000 0.461 383 H N 1.511 120.940 119.070 0.597 0.000 2.943 383 H HA 0.475 5.033 4.556 0.004 0.000 0.323 383 H C 0.689 176.174 175.328 0.263 0.000 1.296 383 H CA -0.469 55.727 56.048 0.248 0.000 1.155 383 H CB 0.574 30.196 29.762 -0.234 0.000 1.882 383 H HN 0.358 nan 8.280 nan 0.000 0.553 384 V N -2.780 117.289 119.914 0.258 0.000 2.380 384 V HA -0.269 3.853 4.120 0.004 0.000 0.251 384 V C 1.380 177.477 176.094 0.005 0.000 1.063 384 V CA 1.891 64.194 62.300 0.005 0.000 1.055 384 V CB -1.293 30.436 31.823 -0.155 0.000 0.657 384 V HN 0.799 nan 8.190 nan 0.000 0.455 385 W N -0.174 121.266 121.300 0.233 0.000 2.421 385 W HA -0.014 4.648 4.660 0.004 0.000 0.270 385 W C 2.601 179.081 176.519 -0.065 0.000 1.233 385 W CA 1.226 58.606 57.345 0.060 0.000 1.226 385 W CB -0.511 29.006 29.460 0.096 0.000 1.121 385 W HN 0.374 nan 8.180 nan 0.000 0.579 386 H N -0.867 118.325 119.070 0.204 0.000 2.548 386 H HA 0.015 4.573 4.556 0.004 0.000 0.268 386 H C 1.878 177.302 175.328 0.159 0.000 0.975 386 H CA 0.995 57.118 56.048 0.125 0.000 1.195 386 H CB -0.389 29.387 29.762 0.022 0.000 1.397 386 H HN 0.186 nan 8.280 nan 0.000 0.572 387 M N 1.595 121.352 119.600 0.260 0.000 2.082 387 M HA -0.079 4.404 4.480 0.004 0.000 0.258 387 M C -0.956 175.445 176.300 0.169 0.000 1.069 387 M CA 1.666 57.093 55.300 0.212 0.000 1.102 387 M CB -0.843 31.824 32.600 0.113 0.000 1.336 387 M HN 0.061 nan 8.290 nan 0.000 0.404 388 P HA -0.054 nan 4.420 nan 0.000 0.216 388 P C 1.130 178.504 177.300 0.124 0.000 1.153 388 P CA 2.144 65.316 63.100 0.120 0.000 0.848 388 P CB -0.366 31.404 31.700 0.118 0.000 0.787 389 A N -0.554 122.356 122.820 0.149 0.000 1.902 389 A HA -0.161 4.161 4.320 0.004 0.000 0.217 389 A C 2.237 179.896 177.584 0.125 0.000 1.181 389 A CA 1.450 53.561 52.037 0.124 0.000 0.623 389 A CB -1.678 17.409 19.000 0.145 0.000 0.818 389 A HN 0.101 nan 8.150 nan 0.000 0.443 390 L N -0.550 120.788 121.223 0.190 0.000 2.017 390 L HA -0.169 4.173 4.340 0.004 0.000 0.208 390 L C 2.532 179.570 176.870 0.280 0.000 1.073 390 L CA 1.256 56.266 54.840 0.282 0.000 0.745 390 L CB -0.673 41.543 42.059 0.261 0.000 0.894 390 L HN 0.244 nan 8.230 nan 0.000 0.432 391 V N -0.404 119.623 119.914 0.189 0.000 2.407 391 V HA -0.269 3.853 4.120 0.004 0.000 0.248 391 V C 2.580 178.734 176.094 0.101 0.000 1.055 391 V CA 1.782 64.170 62.300 0.146 0.000 1.049 391 V CB -0.570 31.317 31.823 0.106 0.000 0.662 391 V HN 0.486 nan 8.190 nan 0.000 0.455 392 E N 0.248 120.490 120.200 0.070 0.000 2.051 392 E HA -0.207 4.146 4.350 0.004 0.000 0.192 392 E C 2.172 178.748 176.600 -0.041 0.000 0.991 392 E CA 1.687 58.100 56.400 0.021 0.000 0.799 392 E CB -0.117 29.595 29.700 0.019 0.000 0.748 392 E HN 0.613 nan 8.360 nan 0.000 0.449 393 I N -0.406 120.102 120.570 -0.103 0.000 2.202 393 I HA -0.241 3.931 4.170 0.004 0.000 0.242 393 I C 1.989 177.847 176.117 -0.431 0.000 1.091 393 I CA 1.095 62.186 61.300 -0.347 0.000 1.368 393 I CB -0.174 37.471 38.000 -0.592 0.000 1.058 393 I HN 0.032 nan 8.210 nan 0.000 0.410 394 F N 0.287 120.230 119.950 -0.011 0.000 2.530 394 F HA 0.334 4.864 4.527 0.004 0.000 0.292 394 F C 1.626 177.424 175.800 -0.003 0.000 1.109 394 F CA 0.552 58.543 58.000 -0.015 0.000 1.450 394 F CB -0.714 38.274 39.000 -0.020 0.000 1.114 394 F HN 0.142 nan 8.300 nan 0.000 0.560 395 G N 0.775 109.666 108.800 0.151 0.000 2.698 395 G HA2 -0.298 3.664 3.960 0.004 0.000 0.233 395 G HA3 -0.298 3.664 3.960 0.004 0.000 0.233 395 G C 0.207 175.177 174.900 0.117 0.000 1.352 395 G CA 0.147 45.309 45.100 0.105 0.000 0.879 395 G HN 0.160 nan 8.290 nan 0.000 0.567 396 D N 0.392 120.842 120.400 0.084 0.000 2.224 396 D HA 0.069 4.711 4.640 0.004 0.000 0.205 396 D C 1.016 177.354 176.300 0.063 0.000 0.965 396 D CA 1.197 55.241 54.000 0.072 0.000 0.852 396 D CB -0.067 40.772 40.800 0.066 0.000 0.947 396 D HN 0.357 nan 8.370 nan 0.000 0.494 397 D N 0.646 121.087 120.400 0.068 0.000 2.619 397 D HA 0.474 5.117 4.640 0.004 0.000 0.224 397 D C -0.444 175.870 176.300 0.023 0.000 1.133 397 D CA 0.117 54.145 54.000 0.046 0.000 1.017 397 D CB 0.076 40.907 40.800 0.051 0.000 1.077 397 D HN 0.026 nan 8.370 nan 0.000 0.503 398 A N 0.192 122.999 122.820 -0.021 0.000 2.608 398 A HA 0.520 4.842 4.320 0.004 0.000 0.292 398 A C -1.229 176.269 177.584 -0.143 0.000 1.066 398 A CA -0.765 51.200 52.037 -0.119 0.000 0.676 398 A CB 1.447 20.365 19.000 -0.135 0.000 1.277 398 A HN 0.363 nan 8.150 nan 0.000 0.413 399 C N 2.034 121.196 119.300 -0.231 0.000 2.345 399 C HA 0.788 5.250 4.460 0.004 0.000 0.323 399 C C -0.844 174.026 174.990 -0.201 0.000 1.276 399 C CA -0.593 58.340 59.018 -0.142 0.000 1.543 399 C CB -0.878 26.785 27.740 -0.130 0.000 2.211 399 C HN 0.680 nan 8.230 nan 0.000 0.493 400 L N 6.207 127.371 121.223 -0.099 0.000 2.296 400 L HA 0.535 4.878 4.340 0.004 0.000 0.286 400 L C -0.111 176.670 176.870 -0.149 0.000 1.023 400 L CA -0.155 54.581 54.840 -0.174 0.000 0.812 400 L CB 1.199 43.258 42.059 0.000 0.000 1.223 400 L HN 0.646 nan 8.230 nan 0.000 0.421 401 Q N 3.092 122.657 119.800 -0.392 0.000 2.316 401 Q HA 0.523 4.866 4.340 0.004 0.000 0.264 401 Q C -1.504 174.203 176.000 -0.489 0.000 0.987 401 Q CA -0.426 55.226 55.803 -0.253 0.000 0.852 401 Q CB 2.398 31.048 28.738 -0.147 0.000 1.287 401 Q HN 0.437 nan 8.270 nan 0.000 0.448 402 F N 1.215 121.148 119.950 -0.028 0.000 2.443 402 F HA 0.330 4.860 4.527 0.004 0.000 0.369 402 F C 0.939 176.727 175.800 -0.021 0.000 1.090 402 F CA -0.681 57.300 58.000 -0.031 0.000 1.129 402 F CB 1.137 40.122 39.000 -0.025 0.000 1.367 402 F HN 0.752 nan 8.300 nan 0.000 0.465 403 G N 1.550 110.401 108.800 0.085 0.000 2.662 403 G HA2 -0.019 3.943 3.960 0.004 0.000 0.215 403 G HA3 -0.019 3.943 3.960 0.004 0.000 0.215 403 G C 1.798 176.754 174.900 0.092 0.000 1.310 403 G CA 0.689 45.832 45.100 0.071 0.000 0.849 403 G HN 0.721 nan 8.290 nan 0.000 0.568 404 G N 0.715 109.560 108.800 0.075 0.000 2.469 404 G HA2 0.002 3.964 3.960 0.004 0.000 0.220 404 G HA3 0.002 3.964 3.960 0.004 0.000 0.220 404 G C 1.738 176.694 174.900 0.093 0.000 1.136 404 G CA 1.424 46.584 45.100 0.101 0.000 0.759 404 G HN 0.750 nan 8.290 nan 0.000 0.562 405 G N -0.794 107.999 108.800 -0.012 0.000 2.586 405 G HA2 0.078 4.040 3.960 0.004 0.000 0.215 405 G HA3 0.078 4.040 3.960 0.004 0.000 0.215 405 G C 1.487 176.479 174.900 0.153 0.000 1.128 405 G CA 1.671 46.687 45.100 -0.139 0.000 0.774 405 G HN 0.440 nan 8.290 nan 0.000 0.543 406 T N -0.018 114.659 114.554 0.204 0.000 3.138 406 T HA 0.113 4.466 4.350 0.004 0.000 0.245 406 T C 1.987 176.812 174.700 0.208 0.000 0.982 406 T CA -0.127 62.085 62.100 0.186 0.000 1.134 406 T CB -0.006 68.927 68.868 0.108 0.000 1.032 406 T HN 0.064 nan 8.240 nan 0.000 0.442 407 L N 1.481 122.805 121.223 0.168 0.000 2.552 407 L HA 0.269 4.612 4.340 0.004 0.000 0.227 407 L C 2.173 179.163 176.870 0.199 0.000 1.146 407 L CA 0.743 55.667 54.840 0.140 0.000 0.858 407 L CB -0.156 41.951 42.059 0.081 0.000 0.969 407 L HN 0.349 nan 8.230 nan 0.000 0.451 408 G N -2.943 106.050 108.800 0.321 0.000 3.233 408 G HA2 -0.064 3.898 3.960 0.004 0.000 0.234 408 G HA3 -0.064 3.898 3.960 0.004 0.000 0.234 408 G C 0.443 175.545 174.900 0.337 0.000 1.137 408 G CA -0.285 45.049 45.100 0.391 0.000 0.763 408 G HN 0.246 nan 8.290 nan 0.000 0.549 409 H N 1.938 121.135 119.070 0.211 0.000 2.764 409 H HA 0.131 4.690 4.556 0.004 0.000 0.341 409 H C -1.184 174.094 175.328 -0.084 0.000 1.072 409 H CA -1.422 54.607 56.048 -0.032 0.000 1.444 409 H CB 2.142 31.910 29.762 0.011 0.000 1.458 409 H HN -0.011 nan 8.280 nan 0.000 0.572 410 P HA -0.132 nan 4.420 nan 0.000 0.222 410 P C 0.691 178.222 177.300 0.385 0.000 1.147 410 P CA 1.075 64.176 63.100 0.002 0.000 0.790 410 P CB 0.075 31.682 31.700 -0.155 0.000 0.780 411 W N 0.365 121.856 121.300 0.319 0.000 3.316 411 W HA 0.513 5.175 4.660 0.004 0.000 0.327 411 W C 1.096 177.641 176.519 0.044 0.000 1.232 411 W CA 0.339 57.768 57.345 0.140 0.000 1.805 411 W CB -0.869 28.654 29.460 0.104 0.000 1.090 411 W HN 0.050 nan 8.180 nan 0.000 0.654 412 G N 0.976 109.927 108.800 0.251 0.000 2.631 412 G HA2 -0.289 3.673 3.960 0.004 0.000 0.504 412 G HA3 -0.289 3.673 3.960 0.004 0.000 0.504 412 G C 0.622 175.533 174.900 0.018 0.000 1.306 412 G CA -0.191 44.974 45.100 0.109 0.000 0.897 412 G HN -0.010 nan 8.290 nan 0.000 0.520 413 N N -0.032 118.662 118.700 -0.011 0.000 2.135 413 N HA 0.056 4.799 4.740 0.004 0.000 0.186 413 N C 2.745 178.193 175.510 -0.103 0.000 1.027 413 N CA 2.486 55.510 53.050 -0.044 0.000 0.849 413 N CB -0.680 37.777 38.487 -0.050 0.000 1.002 413 N HN 1.078 nan 8.380 nan 0.000 0.425 414 A N 1.550 124.299 122.820 -0.119 0.000 1.858 414 A HA -0.047 4.276 4.320 0.004 0.000 0.216 414 A C -0.180 177.313 177.584 -0.151 0.000 1.190 414 A CA 1.397 53.350 52.037 -0.140 0.000 0.617 414 A CB -1.564 17.348 19.000 -0.146 0.000 0.827 414 A HN 0.216 nan 8.150 nan 0.000 0.443 415 P HA -0.095 nan 4.420 nan 0.000 0.215 415 P C 1.749 178.704 177.300 -0.574 0.000 1.153 415 P CA 1.700 64.628 63.100 -0.286 0.000 0.853 415 P CB -0.358 31.227 31.700 -0.192 0.000 0.788 416 G N 0.155 108.588 108.800 -0.613 0.000 2.446 416 G HA2 -0.292 3.670 3.960 0.004 0.000 0.217 416 G HA3 -0.292 3.670 3.960 0.004 0.000 0.217 416 G C 1.654 176.464 174.900 -0.151 0.000 1.168 416 G CA 1.106 46.002 45.100 -0.341 0.000 0.771 416 G HN 0.330 nan 8.290 nan 0.000 0.551 417 A N 1.197 123.934 122.820 -0.139 0.000 1.873 417 A HA 0.286 4.608 4.320 0.004 0.000 0.215 417 A C 2.869 180.381 177.584 -0.120 0.000 1.186 417 A CA 2.346 54.317 52.037 -0.109 0.000 0.616 417 A CB -0.969 17.974 19.000 -0.094 0.000 0.823 417 A HN 0.889 nan 8.150 nan 0.000 0.442 418 A N 0.028 122.773 122.820 -0.124 0.000 1.892 418 A HA 0.036 4.358 4.320 0.004 0.000 0.218 418 A C 2.533 180.060 177.584 -0.095 0.000 1.188 418 A CA 2.561 54.541 52.037 -0.096 0.000 0.631 418 A CB -1.179 17.769 19.000 -0.087 0.000 0.822 418 A HN 1.166 nan 8.150 nan 0.000 0.447 419 A N 0.169 122.914 122.820 -0.125 0.000 1.883 419 A HA -0.278 4.044 4.320 0.004 0.000 0.217 419 A C 1.911 179.414 177.584 -0.135 0.000 1.186 419 A CA 2.051 54.030 52.037 -0.098 0.000 0.624 419 A CB -0.978 18.004 19.000 -0.030 0.000 0.822 419 A HN 0.721 nan 8.150 nan 0.000 0.444 420 N N -1.289 117.290 118.700 -0.200 0.000 2.166 420 N HA -0.168 4.574 4.740 0.004 0.000 0.186 420 N C 1.956 177.336 175.510 -0.217 0.000 1.019 420 N CA 1.395 54.234 53.050 -0.351 0.000 0.856 420 N CB -0.137 38.001 38.487 -0.582 0.000 0.993 420 N HN 0.456 nan 8.380 nan 0.000 0.426 421 R N 1.046 121.468 120.500 -0.131 0.000 2.075 421 R HA 0.015 4.357 4.340 0.004 0.000 0.232 421 R C 1.747 178.025 176.300 -0.037 0.000 1.126 421 R CA 0.997 57.055 56.100 -0.070 0.000 0.963 421 R CB -0.760 29.508 30.300 -0.053 0.000 0.858 421 R HN 0.007 nan 8.270 nan 0.000 0.435 422 V N 0.917 120.820 119.914 -0.018 0.000 2.332 422 V HA -0.233 3.890 4.120 0.004 0.000 0.248 422 V C 2.338 178.430 176.094 -0.003 0.000 1.055 422 V CA 2.016 64.339 62.300 0.038 0.000 1.038 422 V CB -0.926 30.965 31.823 0.114 0.000 0.651 422 V HN 0.558 nan 8.190 nan 0.000 0.450 423 A N -0.271 122.517 122.820 -0.053 0.000 1.902 423 A HA -0.204 4.119 4.320 0.004 0.000 0.217 423 A C 2.158 179.719 177.584 -0.040 0.000 1.181 423 A CA 2.170 54.164 52.037 -0.072 0.000 0.623 423 A CB -0.559 18.362 19.000 -0.133 0.000 0.818 423 A HN 0.498 nan 8.150 nan 0.000 0.443 424 L N -0.299 120.901 121.223 -0.037 0.000 2.109 424 L HA -0.071 4.271 4.340 0.004 0.000 0.207 424 L C 2.073 178.945 176.870 0.003 0.000 1.086 424 L CA 2.228 57.069 54.840 0.002 0.000 0.760 424 L CB -0.442 41.625 42.059 0.012 0.000 0.910 424 L HN 0.482 nan 8.230 nan 0.000 0.437 425 E N -0.263 119.932 120.200 -0.009 0.000 2.072 425 E HA -0.129 4.223 4.350 0.004 0.000 0.190 425 E C 2.207 178.792 176.600 -0.025 0.000 0.982 425 E CA 0.889 57.282 56.400 -0.013 0.000 0.803 425 E CB -0.245 29.447 29.700 -0.014 0.000 0.755 425 E HN 0.656 nan 8.360 nan 0.000 0.453 426 A N 1.054 123.854 122.820 -0.033 0.000 1.883 426 A HA -0.239 4.083 4.320 0.004 0.000 0.217 426 A C 2.471 180.041 177.584 -0.024 0.000 1.186 426 A CA 1.483 53.493 52.037 -0.045 0.000 0.624 426 A CB -1.044 17.931 19.000 -0.041 0.000 0.822 426 A HN 0.370 nan 8.150 nan 0.000 0.444 427 C N -1.206 118.091 119.300 -0.005 0.000 2.413 427 C HA -0.086 4.376 4.460 0.004 0.000 0.276 427 C C 3.069 178.069 174.990 0.017 0.000 1.248 427 C CA 1.573 60.600 59.018 0.015 0.000 1.742 427 C CB -1.560 26.201 27.740 0.035 0.000 2.017 427 C HN 0.667 nan 8.230 nan 0.000 0.481 428 T N -0.014 114.548 114.554 0.015 0.000 2.708 428 T HA -0.248 4.105 4.350 0.004 0.000 0.266 428 T C 1.860 176.562 174.700 0.004 0.000 1.037 428 T CA 1.703 63.812 62.100 0.017 0.000 1.146 428 T CB -0.381 68.498 68.868 0.018 0.000 0.865 428 T HN 0.671 nan 8.240 nan 0.000 0.435 429 Q N 0.638 120.431 119.800 -0.011 0.000 2.061 429 Q HA -0.139 4.203 4.340 0.004 0.000 0.204 429 Q C 2.537 178.526 176.000 -0.017 0.000 0.984 429 Q CA 1.637 57.426 55.803 -0.023 0.000 0.846 429 Q CB -0.335 28.375 28.738 -0.048 0.000 0.902 429 Q HN 0.529 nan 8.270 nan 0.000 0.421 430 A N 1.353 124.163 122.820 -0.015 0.000 1.883 430 A HA -0.238 4.085 4.320 0.004 0.000 0.217 430 A C 2.168 179.753 177.584 0.002 0.000 1.186 430 A CA 1.616 53.648 52.037 -0.008 0.000 0.624 430 A CB -0.782 18.217 19.000 -0.001 0.000 0.822 430 A HN 0.396 nan 8.150 nan 0.000 0.444 431 R N 0.025 120.531 120.500 0.009 0.000 2.091 431 R HA -0.155 4.187 4.340 0.004 0.000 0.238 431 R C 1.885 178.191 176.300 0.009 0.000 1.136 431 R CA 1.937 58.045 56.100 0.014 0.000 0.959 431 R CB -0.540 29.773 30.300 0.022 0.000 0.856 431 R HN 0.765 nan 8.270 nan 0.000 0.437 432 N N 0.094 118.798 118.700 0.006 0.000 2.244 432 N HA -0.136 4.606 4.740 0.004 0.000 0.183 432 N C 1.110 176.619 175.510 -0.001 0.000 1.016 432 N CA 0.814 53.866 53.050 0.004 0.000 0.866 432 N CB -0.005 38.483 38.487 0.002 0.000 0.980 432 N HN 0.361 nan 8.380 nan 0.000 0.430 433 E N -0.102 120.095 120.200 -0.005 0.000 2.516 433 E HA -0.018 4.334 4.350 0.004 0.000 0.199 433 E C 0.938 177.536 176.600 -0.003 0.000 1.069 433 E CA 0.196 56.592 56.400 -0.007 0.000 0.876 433 E CB 0.082 29.774 29.700 -0.013 0.000 0.843 433 E HN 0.484 nan 8.360 nan 0.000 0.530 434 G N 1.582 110.383 108.800 0.001 0.000 2.175 434 G HA2 -0.271 3.691 3.960 0.004 0.000 0.244 434 G HA3 -0.271 3.691 3.960 0.004 0.000 0.244 434 G C 0.176 175.079 174.900 0.005 0.000 0.982 434 G CA -0.320 44.782 45.100 0.003 0.000 0.641 434 G HN 0.094 nan 8.290 nan 0.000 0.527 435 R N 0.637 121.140 120.500 0.006 0.000 2.643 435 R HA 0.306 4.648 4.340 0.004 0.000 0.270 435 R C -0.579 175.729 176.300 0.014 0.000 1.061 435 R CA -0.122 55.984 56.100 0.010 0.000 1.107 435 R CB 0.535 30.841 30.300 0.010 0.000 0.999 435 R HN 0.257 nan 8.270 nan 0.000 0.460 436 D N 3.041 123.450 120.400 0.016 0.000 2.411 436 D HA 0.083 4.725 4.640 0.004 0.000 0.225 436 D C 1.092 177.407 176.300 0.026 0.000 1.156 436 D CA -0.208 53.803 54.000 0.018 0.000 0.874 436 D CB 0.627 41.436 40.800 0.015 0.000 1.034 436 D HN 0.413 nan 8.370 nan 0.000 0.502 437 L N 3.078 124.319 121.223 0.029 0.000 2.131 437 L HA -0.136 4.206 4.340 0.004 0.000 0.210 437 L C 2.352 179.250 176.870 0.046 0.000 1.092 437 L CA 1.172 56.037 54.840 0.041 0.000 0.759 437 L CB -0.366 41.720 42.059 0.045 0.000 0.903 437 L HN 0.481 nan 8.230 nan 0.000 0.435 438 A N -0.015 122.826 122.820 0.035 0.000 1.933 438 A HA -0.216 4.106 4.320 0.004 0.000 0.218 438 A C 2.350 179.955 177.584 0.036 0.000 1.175 438 A CA 1.758 53.815 52.037 0.033 0.000 0.628 438 A CB -0.307 18.704 19.000 0.019 0.000 0.814 438 A HN 0.268 nan 8.150 nan 0.000 0.444 439 R N -0.798 119.721 120.500 0.032 0.000 2.105 439 R HA 0.152 4.494 4.340 0.004 0.000 0.214 439 R C 1.464 177.788 176.300 0.039 0.000 1.091 439 R CA 1.304 57.423 56.100 0.031 0.000 1.007 439 R CB -0.023 30.290 30.300 0.022 0.000 0.912 439 R HN 0.617 nan 8.270 nan 0.000 0.450 440 E N -0.847 119.378 120.200 0.042 0.000 2.481 440 E HA 0.148 4.500 4.350 0.004 0.000 0.198 440 E C 1.416 178.054 176.600 0.064 0.000 1.027 440 E CA 0.259 56.687 56.400 0.047 0.000 0.900 440 E CB 0.734 30.455 29.700 0.035 0.000 0.993 440 E HN 0.395 nan 8.360 nan 0.000 0.482 441 G N 1.525 110.370 108.800 0.075 0.000 2.476 441 G HA2 -0.309 3.653 3.960 0.004 0.000 0.218 441 G HA3 -0.309 3.653 3.960 0.004 0.000 0.218 441 G C 1.538 176.521 174.900 0.139 0.000 1.164 441 G CA 0.909 46.068 45.100 0.098 0.000 0.768 441 G HN 0.399 nan 8.290 nan 0.000 0.560 442 G N 0.679 109.580 108.800 0.168 0.000 2.469 442 G HA2 -0.219 3.743 3.960 0.004 0.000 0.220 442 G HA3 -0.219 3.743 3.960 0.004 0.000 0.220 442 G C 1.489 176.521 174.900 0.219 0.000 1.136 442 G CA 1.414 46.666 45.100 0.254 0.000 0.759 442 G HN 0.359 nan 8.290 nan 0.000 0.562 443 D N 0.036 120.515 120.400 0.132 0.000 2.144 443 D HA -0.063 4.579 4.640 0.004 0.000 0.200 443 D C 2.777 179.124 176.300 0.077 0.000 0.978 443 D CA 0.552 54.612 54.000 0.099 0.000 0.833 443 D CB -0.372 40.467 40.800 0.066 0.000 0.961 443 D HN 0.212 nan 8.370 nan 0.000 0.470 444 V N 1.496 121.449 119.914 0.064 0.000 2.295 444 V HA -0.222 3.900 4.120 0.004 0.000 0.246 444 V C 2.453 178.556 176.094 0.015 0.000 1.049 444 V CA 1.041 63.360 62.300 0.032 0.000 1.024 444 V CB -0.247 31.592 31.823 0.027 0.000 0.648 444 V HN 0.177 nan 8.190 nan 0.000 0.447 445 I N -0.166 120.412 120.570 0.013 0.000 2.179 445 I HA -0.195 3.977 4.170 0.004 0.000 0.242 445 I C 2.649 178.708 176.117 -0.098 0.000 1.088 445 I CA 1.623 62.858 61.300 -0.110 0.000 1.357 445 I CB -1.276 36.561 38.000 -0.271 0.000 1.051 445 I HN 0.303 nan 8.210 nan 0.000 0.409 446 R N 0.296 120.825 120.500 0.048 0.000 2.103 446 R HA -0.150 4.192 4.340 0.004 0.000 0.242 446 R C 2.532 178.874 176.300 0.071 0.000 1.142 446 R CA 1.786 57.951 56.100 0.108 0.000 0.960 446 R CB -0.233 30.181 30.300 0.191 0.000 0.858 446 R HN 0.291 nan 8.270 nan 0.000 0.439 447 S N 0.351 116.087 115.700 0.060 0.000 2.356 447 S HA -0.148 4.324 4.470 0.004 0.000 0.223 447 S C 2.021 176.676 174.600 0.091 0.000 1.032 447 S CA 1.283 59.520 58.200 0.062 0.000 1.005 447 S CB -0.171 63.049 63.200 0.034 0.000 0.867 447 S HN 0.503 nan 8.310 nan 0.000 0.449 448 A N 0.457 123.315 122.820 0.065 0.000 1.933 448 A HA -0.145 4.177 4.320 0.004 0.000 0.218 448 A C 2.390 180.061 177.584 0.145 0.000 1.175 448 A CA 1.507 53.622 52.037 0.130 0.000 0.628 448 A CB -1.263 17.769 19.000 0.054 0.000 0.814 448 A HN 0.629 nan 8.150 nan 0.000 0.444 449 C N -0.534 118.785 119.300 0.030 0.000 2.413 449 C HA -0.103 4.359 4.460 0.004 0.000 0.276 449 C C 2.688 177.705 174.990 0.044 0.000 1.236 449 C CA 1.317 60.334 59.018 -0.002 0.000 1.735 449 C CB -0.859 26.865 27.740 -0.028 0.000 2.031 449 C HN 0.618 nan 8.230 nan 0.000 0.474 450 K N -0.800 119.652 120.400 0.088 0.000 2.152 450 K HA -0.205 4.117 4.320 0.004 0.000 0.206 450 K C 1.898 178.576 176.600 0.129 0.000 1.048 450 K CA 1.708 58.053 56.287 0.097 0.000 0.933 450 K CB -0.262 32.303 32.500 0.108 0.000 0.721 450 K HN 0.779 nan 8.250 nan 0.000 0.447 451 W N 0.784 122.078 121.300 -0.010 0.000 2.539 451 W HA 0.082 4.744 4.660 0.004 0.000 0.281 451 W C 0.526 177.043 176.519 -0.003 0.000 1.220 451 W CA 0.583 57.925 57.345 -0.006 0.000 1.332 451 W CB 0.144 29.598 29.460 -0.010 0.000 1.095 451 W HN -0.143 nan 8.180 nan 0.000 0.571 452 S N 0.879 116.467 115.700 -0.186 0.000 2.474 452 S HA 0.327 4.799 4.470 0.004 0.000 0.321 452 S C -1.634 172.844 174.600 -0.203 0.000 1.080 452 S CA -1.588 56.365 58.200 -0.412 0.000 1.106 452 S CB 1.487 64.571 63.200 -0.194 0.000 0.984 452 S HN -0.140 nan 8.310 nan 0.000 0.464 453 P HA -0.037 nan 4.420 nan 0.000 0.217 453 P C 0.877 178.105 177.300 -0.120 0.000 1.150 453 P CA 1.022 64.111 63.100 -0.019 0.000 0.832 453 P CB 0.178 31.963 31.700 0.142 0.000 0.787 454 E N -0.530 119.598 120.200 -0.121 0.000 2.077 454 E HA -0.159 4.193 4.350 0.004 0.000 0.193 454 E C 1.862 178.341 176.600 -0.202 0.000 0.989 454 E CA 0.823 57.068 56.400 -0.258 0.000 0.800 454 E CB -1.253 28.371 29.700 -0.127 0.000 0.746 454 E HN 0.113 nan 8.360 nan 0.000 0.452 455 L N 0.494 121.628 121.223 -0.148 0.000 2.056 455 L HA 0.003 4.345 4.340 0.004 0.000 0.207 455 L C 2.051 178.806 176.870 -0.192 0.000 1.078 455 L CA 1.999 56.757 54.840 -0.137 0.000 0.749 455 L CB -0.979 41.023 42.059 -0.095 0.000 0.901 455 L HN 0.108 nan 8.230 nan 0.000 0.433 456 A N -0.307 122.407 122.820 -0.176 0.000 1.948 456 A HA -0.186 4.137 4.320 0.004 0.000 0.220 456 A C 2.440 179.884 177.584 -0.233 0.000 1.177 456 A CA 2.070 54.014 52.037 -0.154 0.000 0.636 456 A CB -1.173 17.773 19.000 -0.090 0.000 0.815 456 A HN 0.596 nan 8.150 nan 0.000 0.449 457 A N -0.552 122.023 122.820 -0.407 0.000 1.929 457 A HA 0.265 4.587 4.320 0.004 0.000 0.216 457 A C 2.454 179.630 177.584 -0.679 0.000 1.176 457 A CA 1.802 53.476 52.037 -0.605 0.000 0.628 457 A CB -0.817 17.500 19.000 -1.138 0.000 0.816 457 A HN 0.992 nan 8.150 nan 0.000 0.444 458 A N -0.956 121.509 122.820 -0.592 0.000 1.872 458 A HA -0.121 4.202 4.320 0.004 0.000 0.214 458 A C 2.273 179.715 177.584 -0.237 0.000 1.187 458 A CA 1.489 53.232 52.037 -0.489 0.000 0.614 458 A CB -1.283 17.680 19.000 -0.062 0.000 0.826 458 A HN 0.558 nan 8.150 nan 0.000 0.442 459 C N -0.575 118.623 119.300 -0.170 0.000 2.401 459 C HA -0.111 4.351 4.460 0.004 0.000 0.276 459 C C 2.763 177.892 174.990 0.232 0.000 1.233 459 C CA 1.345 60.375 59.018 0.019 0.000 1.753 459 C CB -1.051 26.613 27.740 -0.126 0.000 2.029 459 C HN 0.583 nan 8.230 nan 0.000 0.478 460 E N 0.404 120.592 120.200 -0.019 0.000 2.051 460 E HA -0.131 4.221 4.350 0.004 0.000 0.192 460 E C 2.308 178.814 176.600 -0.157 0.000 0.991 460 E CA 1.032 57.397 56.400 -0.059 0.000 0.799 460 E CB -0.631 28.999 29.700 -0.117 0.000 0.748 460 E HN 0.480 nan 8.360 nan 0.000 0.449 461 V N -0.211 119.475 119.914 -0.381 0.000 2.392 461 V HA -0.204 3.919 4.120 0.004 0.000 0.249 461 V C 1.513 177.312 176.094 -0.491 0.000 1.059 461 V CA 1.386 63.321 62.300 -0.608 0.000 1.051 461 V CB -0.311 30.816 31.823 -1.160 0.000 0.658 461 V HN 0.350 nan 8.190 nan 0.000 0.455 462 W N -0.757 120.474 121.300 -0.114 0.000 2.862 462 W HA 0.332 4.995 4.660 0.004 0.000 0.376 462 W C 1.879 178.283 176.519 -0.192 0.000 1.028 462 W CA -0.933 56.258 57.345 -0.256 0.000 1.757 462 W CB -0.280 28.817 29.460 -0.606 0.000 1.128 462 W HN 0.239 nan 8.180 nan 0.000 0.566 463 K N 1.144 121.605 120.400 0.102 0.000 2.089 463 K HA -0.255 4.067 4.320 0.004 0.000 0.210 463 K C 1.446 177.884 176.600 -0.270 0.000 1.048 463 K CA 1.915 58.096 56.287 -0.176 0.000 0.926 463 K CB 0.257 32.689 32.500 -0.114 0.000 0.714 463 K HN -0.158 nan 8.250 nan 0.000 0.448 464 E N 0.147 120.267 120.200 -0.133 0.000 2.358 464 E HA 0.009 4.362 4.350 0.004 0.000 0.195 464 E C -0.052 176.491 176.600 -0.095 0.000 1.010 464 E CA 0.291 56.617 56.400 -0.123 0.000 0.856 464 E CB 0.170 29.818 29.700 -0.086 0.000 0.795 464 E HN 0.208 nan 8.360 nan 0.000 0.504 465 I N 1.740 122.289 120.570 -0.035 0.000 2.337 465 I HA 0.189 4.361 4.170 0.004 0.000 0.291 465 I C 0.270 176.403 176.117 0.026 0.000 1.046 465 I CA 0.063 61.355 61.300 -0.012 0.000 1.324 465 I CB 0.356 38.402 38.000 0.076 0.000 1.409 465 I HN -0.166 nan 8.210 nan 0.000 0.494 466 K N 5.357 125.629 120.400 -0.214 0.000 2.482 466 K HA 0.629 4.951 4.320 0.004 0.000 0.257 466 K C -1.486 174.863 176.600 -0.419 0.000 0.969 466 K CA -0.583 55.619 56.287 -0.141 0.000 0.842 466 K CB 2.583 35.042 32.500 -0.069 0.000 1.359 466 K HN 0.184 nan 8.250 nan 0.000 0.441 467 F N 1.479 121.526 119.950 0.160 0.000 2.676 467 F HA 0.299 4.828 4.527 0.004 0.000 0.371 467 F C -0.550 175.333 175.800 0.139 0.000 1.141 467 F CA -0.505 57.610 58.000 0.192 0.000 1.133 467 F CB 1.562 40.696 39.000 0.224 0.000 1.376 467 F HN 0.301 nan 8.300 nan 0.000 0.491 468 E N 3.394 123.617 120.200 0.038 0.000 2.235 468 E HA 0.563 4.915 4.350 0.004 0.000 0.252 468 E C -1.293 175.119 176.600 -0.313 0.000 0.886 468 E CA -0.387 55.984 56.400 -0.047 0.000 0.767 468 E CB 1.611 31.262 29.700 -0.082 0.000 1.205 468 E HN 0.315 nan 8.360 nan 0.000 0.421 469 F N 0.474 120.474 119.950 0.084 0.000 2.629 469 F HA 0.219 4.748 4.527 0.004 0.000 0.316 469 F C 0.020 175.852 175.800 0.053 0.000 1.081 469 F CA -1.175 56.865 58.000 0.067 0.000 0.954 469 F CB 1.455 40.501 39.000 0.077 0.000 1.337 469 F HN 0.232 nan 8.300 nan 0.000 0.474 470 D N 0.846 121.399 120.400 0.254 0.000 2.425 470 D HA 0.165 4.807 4.640 0.004 0.000 0.247 470 D C -0.476 175.909 176.300 0.141 0.000 1.147 470 D CA 0.337 54.429 54.000 0.153 0.000 0.879 470 D CB 0.815 41.687 40.800 0.119 0.000 1.179 470 D HN 0.416 nan 8.370 nan 0.000 0.456 471 T N 5.504 120.123 114.554 0.109 0.000 2.851 471 T HA 0.102 4.455 4.350 0.004 0.000 0.298 471 T C 1.384 176.131 174.700 0.078 0.000 0.977 471 T CA -0.704 61.452 62.100 0.094 0.000 1.126 471 T CB 0.821 69.742 68.868 0.088 0.000 0.916 471 T HN 0.306 nan 8.240 nan 0.000 0.529 472 I N 1.590 122.200 120.570 0.067 0.000 2.385 472 I HA 0.039 4.212 4.170 0.004 0.000 0.244 472 I C 1.438 177.598 176.117 0.072 0.000 1.089 472 I CA 0.814 62.149 61.300 0.058 0.000 1.410 472 I CB -0.729 37.293 38.000 0.036 0.000 1.117 472 I HN 0.582 nan 8.210 nan 0.000 0.429 473 D N 2.729 123.178 120.400 0.081 0.000 2.671 473 D HA 0.051 4.693 4.640 0.004 0.000 0.228 473 D C 0.156 176.541 176.300 0.142 0.000 1.102 473 D CA 0.129 54.198 54.000 0.114 0.000 1.044 473 D CB -0.284 40.578 40.800 0.104 0.000 1.113 473 D HN 0.048 nan 8.370 nan 0.000 0.480 474 K N 1.290 121.761 120.400 0.117 0.000 2.154 474 K HA 0.297 4.619 4.320 0.004 0.000 0.264 474 K C 0.669 177.341 176.600 0.120 0.000 1.008 474 K CA -0.737 55.613 56.287 0.105 0.000 0.937 474 K CB 1.208 33.754 32.500 0.077 0.000 1.002 474 K HN 0.278 nan 8.250 nan 0.000 0.469 475 L N 0.000 121.283 121.223 0.101 0.000 2.949 475 L HA 0.000 4.342 4.340 0.004 0.000 0.249 475 L CA 0.000 54.892 54.840 0.087 0.000 0.813 475 L CB 0.000 42.085 42.059 0.043 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502