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 1khw_1_B DATA FIRST_RESID 5 DATA SEQUENCE FCGEPIDYRG ITAHRLVGAE PRPPVSGTRY AKVPGVPDEY KTGYRPANLG DATA SEQUENCE RSDPDSDKSL MNIAVKNLQV YQQEPKLDKV DEFIERAAAD VLGYLRFLTK DATA SEQUENCE GERQANLNFK AAFNTLDLST SCGPFVPGKK IDHVKDGVMD QVLAKHLYKC DATA SEQUENCE WSVANSGKAL HHIYACGLKD ELRPLDKVKE GKKRLLWGCD VGVAVCAAAV DATA SEQUENCE FHNICYKLKM VARFGPIAVG VDMTSRDVDV IINNLTSKAS DFLCLDYSKW DATA SEQUENCE DSTMSPCVVR LAIDILADCC EQTELTKSVV LTLKSHPMTI LDAMIVQTKR DATA SEQUENCE GLPSGMPFTS VINSICHWLL WSAAVYKSCA EIGLHCSNLY EDAPFYTYGD DATA SEQUENCE DGVYAMTPMM VSLLPAIIEN LRDYGLSPTA ADKTEFIDVC PLNKISFLKR DATA SEQUENCE TFELTDIGWV SKLDKSSILR QLEWSKTTSR HMVIEETYDL AKEERGVQLE DATA SEQUENCE ELQVAAAAHG QEFFNFVCRE LERQQAYTQF SVYSYDAARK ILADRKR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.602 175.800 -0.329 0.000 0.967 5 F CA 0.000 57.597 58.000 -0.672 0.000 1.383 5 F CB 0.000 38.523 39.000 -0.794 0.000 1.145 6 C N 0.976 120.271 119.300 -0.008 0.000 2.794 6 C HA 0.792 5.253 4.460 0.000 0.000 0.443 6 C C 1.520 176.551 174.990 0.069 0.000 1.484 6 C CA 1.070 60.113 59.018 0.042 0.000 2.501 6 C CB 0.378 28.161 27.740 0.071 0.000 2.715 6 C HN 1.196 nan 8.230 nan 0.000 0.570 7 G N 0.036 108.921 108.800 0.141 0.000 2.671 7 G HA2 0.447 4.407 3.960 0.000 0.000 0.275 7 G HA3 0.447 4.407 3.960 0.000 0.000 0.275 7 G C -0.806 174.242 174.900 0.246 0.000 1.368 7 G CA -0.043 45.147 45.100 0.151 0.000 1.044 7 G HN 0.399 nan 8.290 nan 0.000 0.543 8 E N 0.501 120.804 120.200 0.173 0.000 2.398 8 E HA 0.131 4.481 4.350 0.000 0.000 0.263 8 E C -2.089 174.582 176.600 0.118 0.000 1.046 8 E CA -1.021 55.474 56.400 0.158 0.000 0.908 8 E CB 0.984 30.733 29.700 0.081 0.000 0.963 8 E HN 0.036 nan 8.360 nan 0.000 0.431 9 P HA 0.143 nan 4.420 nan 0.000 0.276 9 P C -0.588 176.619 177.300 -0.156 0.000 1.230 9 P CA 0.281 63.175 63.100 -0.344 0.000 0.776 9 P CB 0.318 31.848 31.700 -0.283 0.000 0.888 10 I N -1.266 119.211 120.570 -0.155 0.000 3.042 10 I HA 0.641 4.811 4.170 0.000 0.000 0.310 10 I C -0.854 175.243 176.117 -0.034 0.000 1.117 10 I CA -1.076 60.194 61.300 -0.051 0.000 1.003 10 I CB 2.708 40.713 38.000 0.008 0.000 1.228 10 I HN 0.115 nan 8.210 nan 0.000 0.443 11 D N 1.787 122.186 120.400 -0.002 0.000 2.278 11 D HA 0.300 4.940 4.640 0.000 0.000 0.245 11 D C -2.026 174.307 176.300 0.055 0.000 1.052 11 D CA -0.227 53.783 54.000 0.017 0.000 0.834 11 D CB 2.146 42.941 40.800 -0.008 0.000 1.194 11 D HN 0.602 nan 8.370 nan 0.000 0.481 12 Y N 4.169 124.452 120.300 -0.028 0.000 2.526 12 Y HA 0.250 4.800 4.550 0.000 0.000 0.328 12 Y C 0.226 176.115 175.900 -0.018 0.000 0.995 12 Y CA -0.599 57.488 58.100 -0.022 0.000 1.304 12 Y CB 0.342 38.788 38.460 -0.024 0.000 1.096 12 Y HN 0.539 nan 8.280 nan 0.000 0.499 13 R N 3.810 124.281 120.500 -0.047 0.000 3.322 13 R HA -0.269 4.072 4.340 0.000 0.000 0.253 13 R C 1.066 177.396 176.300 0.049 0.000 0.987 13 R CA 1.196 57.294 56.100 -0.004 0.000 0.666 13 R CB -1.553 28.769 30.300 0.037 0.000 1.072 13 R HN 1.228 nan 8.270 nan 0.000 0.447 14 G N -1.167 107.655 108.800 0.038 0.000 2.254 14 G HA2 -0.289 3.671 3.960 0.000 0.000 0.225 14 G HA3 -0.289 3.671 3.960 0.000 0.000 0.225 14 G C 0.076 175.005 174.900 0.049 0.000 1.003 14 G CA -0.052 45.071 45.100 0.038 0.000 0.622 14 G HN 0.244 nan 8.290 nan 0.000 0.507 15 I N 2.058 122.674 120.570 0.076 0.000 2.395 15 I HA 0.586 4.756 4.170 0.000 0.000 0.289 15 I C 0.792 176.937 176.117 0.047 0.000 1.023 15 I CA -0.343 60.994 61.300 0.062 0.000 1.350 15 I CB 1.634 39.671 38.000 0.061 0.000 1.409 15 I HN 0.108 nan 8.210 nan 0.000 0.507 16 T N 6.355 120.920 114.554 0.018 0.000 2.767 16 T HA 0.860 5.210 4.350 0.000 0.000 0.288 16 T C -0.469 174.213 174.700 -0.030 0.000 0.963 16 T CA -0.124 61.968 62.100 -0.014 0.000 1.019 16 T CB 0.234 69.090 68.868 -0.020 0.000 0.923 16 T HN 0.780 nan 8.240 nan 0.000 0.468 17 A N 4.401 127.177 122.820 -0.074 0.000 2.568 17 A HA 0.730 5.051 4.320 0.000 0.000 0.291 17 A C -1.438 176.042 177.584 -0.173 0.000 1.159 17 A CA -0.810 51.197 52.037 -0.050 0.000 0.679 17 A CB 1.280 20.279 19.000 -0.001 0.000 1.285 17 A HN 0.883 nan 8.150 nan 0.000 0.428 18 H N 0.149 119.241 119.070 0.036 0.000 2.637 18 H HA 0.486 5.042 4.556 0.000 0.000 0.363 18 H C -0.500 174.856 175.328 0.047 0.000 1.131 18 H CA -0.707 55.377 56.048 0.060 0.000 1.183 18 H CB 1.925 31.744 29.762 0.095 0.000 1.637 18 H HN 0.679 nan 8.280 nan 0.000 0.531 19 R N 1.919 122.516 120.500 0.161 0.000 2.389 19 R HA 0.073 4.413 4.340 0.000 0.000 0.295 19 R C -0.859 175.504 176.300 0.104 0.000 1.075 19 R CA -0.612 55.551 56.100 0.105 0.000 1.005 19 R CB 0.010 30.360 30.300 0.084 0.000 0.987 19 R HN 0.337 nan 8.270 nan 0.000 0.452 20 L N 7.705 128.974 121.223 0.076 0.000 2.385 20 L HA 0.115 4.455 4.340 0.000 0.000 0.285 20 L C 0.818 177.726 176.870 0.063 0.000 1.125 20 L CA 0.441 55.324 54.840 0.071 0.000 0.890 20 L CB -0.093 42.001 42.059 0.059 0.000 1.251 20 L HN 0.781 nan 8.230 nan 0.000 0.445 21 V N 4.815 124.768 119.914 0.065 0.000 2.408 21 V HA -0.402 3.719 4.120 0.000 0.000 0.231 21 V C 1.509 177.631 176.094 0.046 0.000 1.017 21 V CA 2.473 64.805 62.300 0.054 0.000 1.102 21 V CB -1.632 30.221 31.823 0.049 0.000 0.904 21 V HN 0.988 nan 8.190 nan 0.000 0.489 22 G N -1.831 106.996 108.800 0.045 0.000 5.070 22 G HA2 0.592 4.552 3.960 0.000 0.000 0.249 22 G HA3 0.592 4.552 3.960 0.000 0.000 0.249 22 G C -0.215 174.709 174.900 0.040 0.000 0.931 22 G CA 0.475 45.598 45.100 0.039 0.000 0.753 22 G HN 0.997 nan 8.290 nan 0.000 0.320 23 A N 1.181 124.029 122.820 0.047 0.000 2.351 23 A HA 0.590 4.910 4.320 0.000 0.000 0.257 23 A C 0.655 178.261 177.584 0.037 0.000 1.087 23 A CA -0.432 51.635 52.037 0.050 0.000 0.798 23 A CB 0.366 19.408 19.000 0.070 0.000 1.033 23 A HN 0.347 nan 8.150 nan 0.000 0.488 24 E N 2.650 122.870 120.200 0.033 0.000 2.265 24 E HA 0.209 4.559 4.350 0.000 0.000 0.272 24 E C -2.451 174.156 176.600 0.013 0.000 1.067 24 E CA -1.727 54.687 56.400 0.022 0.000 0.900 24 E CB -0.296 29.417 29.700 0.022 0.000 1.017 24 E HN 0.364 nan 8.360 nan 0.000 0.431 25 P HA 0.088 nan 4.420 nan 0.000 0.271 25 P C -0.557 176.732 177.300 -0.017 0.000 1.220 25 P CA -0.030 63.063 63.100 -0.010 0.000 0.768 25 P CB 0.476 32.169 31.700 -0.012 0.000 0.848 26 R N 4.019 124.500 120.500 -0.031 0.000 2.247 26 R HA 0.427 4.767 4.340 0.000 0.000 0.329 26 R C -2.364 173.907 176.300 -0.049 0.000 1.014 26 R CA -1.857 54.222 56.100 -0.034 0.000 0.907 26 R CB 0.486 30.765 30.300 -0.034 0.000 1.146 26 R HN 0.370 nan 8.270 nan 0.000 0.499 27 P HA 0.183 nan 4.420 nan 0.000 0.274 27 P C -2.397 174.873 177.300 -0.051 0.000 1.231 27 P CA -1.521 61.550 63.100 -0.049 0.000 0.790 27 P CB 0.024 31.704 31.700 -0.032 0.000 0.951 28 P HA 0.002 nan 4.420 nan 0.000 0.265 28 P C -0.558 176.721 177.300 -0.036 0.000 1.193 28 P CA 0.085 63.150 63.100 -0.057 0.000 0.765 28 P CB 0.143 31.804 31.700 -0.066 0.000 0.823 29 V N 2.895 122.791 119.914 -0.029 0.000 2.673 29 V HA 0.084 4.205 4.120 0.000 0.000 0.303 29 V C 1.028 177.116 176.094 -0.010 0.000 1.046 29 V CA 0.183 62.473 62.300 -0.017 0.000 1.126 29 V CB 0.276 32.091 31.823 -0.014 0.000 0.934 29 V HN 0.746 nan 8.190 nan 0.000 0.487 30 S N 3.177 118.875 115.700 -0.005 0.000 2.693 30 S HA 0.877 5.347 4.470 0.000 0.000 0.276 30 S C 0.319 174.927 174.600 0.014 0.000 1.192 30 S CA 0.050 58.253 58.200 0.004 0.000 0.994 30 S CB 1.478 64.681 63.200 0.004 0.000 1.012 30 S HN 2.260 nan 8.310 nan 0.000 0.550 31 G N -0.432 108.385 108.800 0.029 0.000 2.796 31 G HA2 0.197 4.157 3.960 0.000 0.000 0.571 31 G HA3 0.197 4.157 3.960 0.000 0.000 0.571 31 G C -0.311 174.633 174.900 0.072 0.000 1.370 31 G CA -0.253 44.879 45.100 0.052 0.000 0.856 31 G HN 1.640 nan 8.290 nan 0.000 0.538 32 T N -1.543 113.085 114.554 0.123 0.000 2.916 32 T HA 0.648 4.998 4.350 0.000 0.000 0.305 32 T C 1.268 176.095 174.700 0.212 0.000 1.119 32 T CA -0.076 62.117 62.100 0.153 0.000 1.008 32 T CB 1.639 70.605 68.868 0.165 0.000 1.129 32 T HN 0.684 nan 8.240 nan 0.000 0.480 33 R N 1.501 122.077 120.500 0.128 0.000 2.193 33 R HA 0.103 4.444 4.340 0.000 0.000 0.213 33 R C -0.068 176.273 176.300 0.069 0.000 1.055 33 R CA 0.515 56.659 56.100 0.072 0.000 0.995 33 R CB -0.039 30.190 30.300 -0.119 0.000 0.893 33 R HN 0.553 nan 8.270 nan 0.000 0.459 34 Y N 0.537 120.903 120.300 0.111 0.000 2.497 34 Y HA 0.214 4.764 4.550 0.000 0.000 0.334 34 Y C 0.502 176.446 175.900 0.073 0.000 1.199 34 Y CA -0.129 58.025 58.100 0.090 0.000 1.425 34 Y CB 0.770 39.211 38.460 -0.032 0.000 1.291 34 Y HN 0.062 nan 8.280 nan 0.000 0.562 35 A N 3.129 126.107 122.820 0.263 0.000 2.594 35 A HA 0.548 4.868 4.320 0.000 0.000 0.295 35 A C -1.242 176.364 177.584 0.038 0.000 1.071 35 A CA -1.332 50.706 52.037 0.001 0.000 0.685 35 A CB 1.250 19.944 19.000 -0.510 0.000 1.285 35 A HN 0.640 nan 8.150 nan 0.000 0.405 36 K N 1.016 121.282 120.400 -0.223 0.000 2.350 36 K HA 0.352 4.672 4.320 0.000 0.000 0.279 36 K C 0.174 176.547 176.600 -0.378 0.000 1.027 36 K CA -0.315 55.672 56.287 -0.500 0.000 0.969 36 K CB 1.448 33.608 32.500 -0.567 0.000 0.954 36 K HN 0.740 nan 8.250 nan 0.000 0.474 37 V N 2.695 122.390 119.914 -0.365 0.000 2.583 37 V HA 0.230 4.351 4.120 0.000 0.000 0.287 37 V C -2.375 173.504 176.094 -0.359 0.000 1.051 37 V CA -1.812 60.285 62.300 -0.339 0.000 1.010 37 V CB 0.697 32.394 31.823 -0.210 0.000 0.988 37 V HN 0.572 nan 8.190 nan 0.000 0.478 38 P HA 0.333 nan 4.420 nan 0.000 0.269 38 P C 0.827 178.048 177.300 -0.132 0.000 1.215 38 P CA 1.227 64.105 63.100 -0.371 0.000 0.780 38 P CB 0.767 32.098 31.700 -0.616 0.000 0.898 39 G N 0.547 109.303 108.800 -0.073 0.000 2.212 39 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 39 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 39 G C 0.136 175.026 174.900 -0.016 0.000 1.002 39 G CA -0.006 45.092 45.100 -0.004 0.000 0.729 39 G HN 0.509 nan 8.290 nan 0.000 0.517 40 V N 1.773 121.649 119.914 -0.063 0.000 2.485 40 V HA 0.250 4.370 4.120 0.000 0.000 0.287 40 V C -0.996 175.102 176.094 0.007 0.000 1.022 40 V CA -0.817 61.445 62.300 -0.063 0.000 1.067 40 V CB 0.822 32.572 31.823 -0.122 0.000 0.967 40 V HN 0.202 nan 8.190 nan 0.000 0.479 41 P HA 0.164 nan 4.420 nan 0.000 0.271 41 P C 0.303 177.671 177.300 0.115 0.000 1.218 41 P CA -0.241 62.928 63.100 0.116 0.000 0.780 41 P CB 0.641 32.454 31.700 0.188 0.000 0.901 42 D N 0.751 121.180 120.400 0.050 0.000 2.221 42 D HA -0.179 4.461 4.640 0.000 0.000 0.204 42 D C 1.354 177.668 176.300 0.023 0.000 0.982 42 D CA 1.263 55.282 54.000 0.031 0.000 0.857 42 D CB -0.094 40.715 40.800 0.014 0.000 0.934 42 D HN 0.551 nan 8.370 nan 0.000 0.475 43 E N -0.722 119.465 120.200 -0.022 0.000 2.209 43 E HA -0.212 4.138 4.350 0.000 0.000 0.196 43 E C 1.100 177.627 176.600 -0.121 0.000 0.993 43 E CA 0.872 57.213 56.400 -0.098 0.000 0.819 43 E CB -0.165 29.426 29.700 -0.182 0.000 0.745 43 E HN 0.529 nan 8.360 nan 0.000 0.477 44 Y N 0.751 121.090 120.300 0.065 0.000 2.500 44 Y HA 0.150 4.701 4.550 0.000 0.000 0.270 44 Y C 0.485 176.399 175.900 0.023 0.000 1.134 44 Y CA 0.076 58.184 58.100 0.014 0.000 1.293 44 Y CB 0.287 38.665 38.460 -0.136 0.000 1.063 44 Y HN -0.224 nan 8.280 nan 0.000 0.534 45 K N 1.230 121.711 120.400 0.136 0.000 2.298 45 K HA 0.229 4.550 4.320 0.000 0.000 0.280 45 K C 0.450 177.121 176.600 0.119 0.000 1.032 45 K CA 0.043 56.389 56.287 0.099 0.000 0.958 45 K CB 0.761 33.292 32.500 0.052 0.000 0.978 45 K HN 0.104 nan 8.250 nan 0.000 0.472 46 T N -1.989 112.660 114.554 0.158 0.000 2.841 46 T HA 0.333 4.684 4.350 0.000 0.000 0.276 46 T C 1.202 176.036 174.700 0.224 0.000 1.003 46 T CA -0.777 61.423 62.100 0.167 0.000 0.995 46 T CB 1.404 70.354 68.868 0.137 0.000 1.260 46 T HN 0.523 nan 8.240 nan 0.000 0.581 47 G N -1.149 107.800 108.800 0.247 0.000 2.848 47 G HA2 0.158 4.118 3.960 0.000 0.000 0.208 47 G HA3 0.158 4.118 3.960 0.000 0.000 0.208 47 G C -0.218 174.826 174.900 0.239 0.000 1.152 47 G CA 0.021 45.248 45.100 0.213 0.000 0.789 47 G HN 0.573 nan 8.290 nan 0.000 0.531 48 Y N 0.659 121.005 120.300 0.078 0.000 2.326 48 Y HA 0.495 5.045 4.550 0.000 0.000 0.333 48 Y C 0.999 176.870 175.900 -0.049 0.000 1.240 48 Y CA -0.914 57.170 58.100 -0.027 0.000 1.365 48 Y CB 0.842 39.236 38.460 -0.110 0.000 1.289 48 Y HN 0.318 nan 8.280 nan 0.000 0.548 49 R N 1.643 122.032 120.500 -0.185 0.000 2.734 49 R HA 0.633 4.973 4.340 0.000 0.000 0.271 49 R C -3.443 172.524 176.300 -0.554 0.000 1.021 49 R CA -2.232 53.618 56.100 -0.416 0.000 0.893 49 R CB 1.438 31.708 30.300 -0.051 0.000 1.244 49 R HN 0.231 nan 8.270 nan 0.000 0.464 50 P HA 0.043 nan 4.420 nan 0.000 0.270 50 P C -0.600 176.561 177.300 -0.233 0.000 1.227 50 P CA 0.008 62.857 63.100 -0.419 0.000 0.788 50 P CB 0.531 32.094 31.700 -0.228 0.000 0.926 51 A N 1.988 124.706 122.820 -0.170 0.000 2.346 51 A HA 0.097 4.418 4.320 0.000 0.000 0.252 51 A C 0.348 177.893 177.584 -0.064 0.000 1.089 51 A CA -0.384 51.587 52.037 -0.111 0.000 0.797 51 A CB -0.483 18.468 19.000 -0.082 0.000 1.047 51 A HN 0.590 nan 8.150 nan 0.000 0.494 52 N N -0.026 118.643 118.700 -0.052 0.000 2.052 52 N HA -0.097 4.644 4.740 0.000 0.000 0.283 52 N C 0.508 176.010 175.510 -0.013 0.000 1.272 52 N CA 0.565 53.597 53.050 -0.030 0.000 0.810 52 N CB 0.246 38.718 38.487 -0.026 0.000 1.042 52 N HN 0.558 nan 8.380 nan 0.000 0.483 53 L N 1.672 122.893 121.223 -0.002 0.000 2.513 53 L HA 0.183 4.523 4.340 0.000 0.000 0.222 53 L C 1.569 178.443 176.870 0.007 0.000 1.096 53 L CA 0.365 55.212 54.840 0.010 0.000 0.857 53 L CB -0.151 41.922 42.059 0.024 0.000 1.026 53 L HN 0.888 nan 8.230 nan 0.000 0.469 54 G N -0.227 108.575 108.800 0.003 0.000 2.460 54 G HA2 -0.201 3.759 3.960 0.000 0.000 0.207 54 G HA3 -0.201 3.759 3.960 0.000 0.000 0.207 54 G C 0.469 175.373 174.900 0.007 0.000 1.170 54 G CA -0.264 44.838 45.100 0.004 0.000 1.151 54 G HN -0.136 nan 8.290 nan 0.000 0.575 55 R N 0.924 121.429 120.500 0.009 0.000 2.081 55 R HA -0.039 4.301 4.340 0.000 0.000 0.235 55 R C 2.978 179.285 176.300 0.012 0.000 1.131 55 R CA 2.216 58.322 56.100 0.010 0.000 0.960 55 R CB -1.135 29.172 30.300 0.011 0.000 0.856 55 R HN 0.871 nan 8.270 nan 0.000 0.436 56 S N 0.554 116.262 115.700 0.014 0.000 2.603 56 S HA -0.032 4.438 4.470 0.000 0.000 0.229 56 S C 0.577 175.189 174.600 0.020 0.000 0.972 56 S CA -0.153 58.058 58.200 0.018 0.000 0.935 56 S CB -0.131 63.082 63.200 0.022 0.000 0.769 56 S HN 0.085 nan 8.310 nan 0.000 0.536 57 D N 3.074 123.484 120.400 0.016 0.000 2.390 57 D HA 0.160 4.800 4.640 0.000 0.000 0.249 57 D C -1.877 174.433 176.300 0.016 0.000 1.144 57 D CA -1.447 52.563 54.000 0.016 0.000 0.880 57 D CB 1.539 42.343 40.800 0.008 0.000 1.182 57 D HN 0.110 nan 8.370 nan 0.000 0.451 58 P HA 0.108 nan 4.420 nan 0.000 0.249 58 P C 0.042 177.351 177.300 0.014 0.000 1.229 58 P CA 0.391 63.503 63.100 0.020 0.000 0.788 58 P CB 0.570 32.287 31.700 0.027 0.000 1.072 59 D N -1.905 118.500 120.400 0.009 0.000 2.500 59 D HA 0.149 4.789 4.640 0.000 0.000 0.218 59 D C 0.156 176.453 176.300 -0.004 0.000 1.140 59 D CA 0.476 54.477 54.000 0.003 0.000 0.830 59 D CB 0.847 41.647 40.800 -0.001 0.000 1.055 59 D HN 0.039 nan 8.370 nan 0.000 0.512 60 S N 0.211 115.910 115.700 -0.003 0.000 2.565 60 S HA 0.270 4.741 4.470 0.000 0.000 0.269 60 S C -1.132 173.467 174.600 -0.001 0.000 1.153 60 S CA -0.608 57.589 58.200 -0.005 0.000 0.835 60 S CB 1.569 64.763 63.200 -0.011 0.000 1.122 60 S HN -0.090 nan 8.310 nan 0.000 0.462 61 D N 1.005 121.405 120.400 -0.000 0.000 2.407 61 D HA 0.218 4.858 4.640 0.000 0.000 0.208 61 D C -0.111 176.191 176.300 0.003 0.000 1.083 61 D CA -0.118 53.884 54.000 0.003 0.000 0.844 61 D CB -0.197 40.605 40.800 0.003 0.000 0.967 61 D HN 0.281 nan 8.370 nan 0.000 0.506 62 K N 1.473 121.873 120.400 0.001 0.000 2.453 62 K HA 0.161 4.481 4.320 0.000 0.000 0.280 62 K C 0.367 176.969 176.600 0.004 0.000 1.045 62 K CA -0.044 56.245 56.287 0.002 0.000 1.059 62 K CB 0.486 32.986 32.500 -0.001 0.000 0.901 62 K HN 0.173 nan 8.250 nan 0.000 0.475 63 S N 3.425 119.131 115.700 0.009 0.000 2.584 63 S HA 0.115 4.585 4.470 0.000 0.000 0.273 63 S C 1.202 175.804 174.600 0.003 0.000 1.311 63 S CA -0.779 57.426 58.200 0.010 0.000 1.034 63 S CB 0.702 63.914 63.200 0.020 0.000 0.939 63 S HN 0.427 nan 8.310 nan 0.000 0.513 64 L N 2.209 123.429 121.223 -0.005 0.000 1.997 64 L HA -0.115 4.225 4.340 0.000 0.000 0.216 64 L C 2.613 179.465 176.870 -0.030 0.000 1.074 64 L CA 2.063 56.891 54.840 -0.019 0.000 0.763 64 L CB -1.558 40.487 42.059 -0.023 0.000 0.890 64 L HN 0.895 nan 8.230 nan 0.000 0.434 65 M N -0.163 119.423 119.600 -0.024 0.000 2.082 65 M HA -0.234 4.246 4.480 0.000 0.000 0.258 65 M C 1.960 178.253 176.300 -0.012 0.000 1.071 65 M CA 1.742 57.019 55.300 -0.038 0.000 1.103 65 M CB -0.757 31.841 32.600 -0.002 0.000 1.307 65 M HN 0.264 nan 8.290 nan 0.000 0.409 66 N N -0.100 118.621 118.700 0.035 0.000 2.309 66 N HA -0.041 4.699 4.740 0.000 0.000 0.182 66 N C 1.780 177.304 175.510 0.023 0.000 1.018 66 N CA 1.351 54.434 53.050 0.055 0.000 0.876 66 N CB -0.424 38.098 38.487 0.059 0.000 0.972 66 N HN 0.472 nan 8.380 nan 0.000 0.434 67 I N 0.662 121.233 120.570 0.001 0.000 2.233 67 I HA -0.185 3.985 4.170 0.000 0.000 0.243 67 I C 2.253 178.359 176.117 -0.017 0.000 1.093 67 I CA 0.771 62.067 61.300 -0.006 0.000 1.380 67 I CB -0.272 37.720 38.000 -0.013 0.000 1.067 67 I HN 0.048 nan 8.210 nan 0.000 0.413 68 A N 0.518 123.309 122.820 -0.047 0.000 1.883 68 A HA -0.191 4.129 4.320 0.000 0.000 0.217 68 A C 2.432 179.971 177.584 -0.075 0.000 1.186 68 A CA 1.999 53.983 52.037 -0.088 0.000 0.624 68 A CB -1.091 17.828 19.000 -0.134 0.000 0.822 68 A HN 0.239 nan 8.150 nan 0.000 0.444 69 V N 0.227 120.109 119.914 -0.054 0.000 2.287 69 V HA -0.298 3.823 4.120 0.000 0.000 0.248 69 V C 2.585 178.692 176.094 0.022 0.000 1.053 69 V CA 2.503 64.792 62.300 -0.019 0.000 1.027 69 V CB -0.649 31.202 31.823 0.046 0.000 0.646 69 V HN 0.714 nan 8.190 nan 0.000 0.447 70 K N 0.016 120.434 120.400 0.031 0.000 2.097 70 K HA -0.213 4.108 4.320 0.000 0.000 0.206 70 K C 1.965 178.598 176.600 0.055 0.000 1.049 70 K CA 1.743 58.054 56.287 0.041 0.000 0.933 70 K CB -0.162 32.357 32.500 0.032 0.000 0.717 70 K HN 0.449 nan 8.250 nan 0.000 0.442 71 N N 0.913 119.646 118.700 0.055 0.000 2.244 71 N HA -0.124 4.616 4.740 0.000 0.000 0.183 71 N C 1.739 177.370 175.510 0.201 0.000 1.016 71 N CA 0.907 54.024 53.050 0.111 0.000 0.866 71 N CB -0.116 38.425 38.487 0.090 0.000 0.980 71 N HN 0.230 nan 8.380 nan 0.000 0.430 72 L N 0.969 122.259 121.223 0.113 0.000 2.291 72 L HA -0.091 4.250 4.340 0.000 0.000 0.214 72 L C 2.324 179.306 176.870 0.186 0.000 1.120 72 L CA 0.676 55.598 54.840 0.137 0.000 0.799 72 L CB -0.261 41.783 42.059 -0.025 0.000 0.925 72 L HN 0.178 nan 8.230 nan 0.000 0.446 73 Q N -0.440 119.433 119.800 0.123 0.000 2.096 73 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 73 Q C 2.315 178.376 176.000 0.101 0.000 0.982 73 Q CA 1.832 57.692 55.803 0.094 0.000 0.850 73 Q CB -0.126 28.649 28.738 0.062 0.000 0.901 73 Q HN 0.396 nan 8.270 nan 0.000 0.422 74 V N -0.236 119.739 119.914 0.103 0.000 2.332 74 V HA -0.273 3.847 4.120 0.000 0.000 0.248 74 V C 1.536 177.629 176.094 -0.003 0.000 1.055 74 V CA 1.825 64.135 62.300 0.016 0.000 1.038 74 V CB -0.773 31.018 31.823 -0.052 0.000 0.651 74 V HN 0.388 nan 8.190 nan 0.000 0.450 75 Y N -0.013 120.331 120.300 0.074 0.000 2.578 75 Y HA 0.015 4.565 4.550 0.000 0.000 0.297 75 Y C 2.344 178.278 175.900 0.056 0.000 1.176 75 Y CA 0.646 58.797 58.100 0.085 0.000 1.315 75 Y CB -0.200 38.362 38.460 0.170 0.000 1.031 75 Y HN 0.344 nan 8.280 nan 0.000 0.524 76 Q N -0.511 119.389 119.800 0.167 0.000 2.247 76 Q HA 0.060 4.400 4.340 0.000 0.000 0.211 76 Q C 0.206 176.235 176.000 0.048 0.000 0.861 76 Q CA -0.052 55.806 55.803 0.091 0.000 0.949 76 Q CB 0.557 29.338 28.738 0.073 0.000 1.115 76 Q HN 0.318 nan 8.270 nan 0.000 0.507 77 Q N 1.074 120.897 119.800 0.040 0.000 2.312 77 Q HA 0.137 4.477 4.340 0.000 0.000 0.236 77 Q C 0.076 176.084 176.000 0.014 0.000 0.965 77 Q CA 0.133 55.947 55.803 0.018 0.000 0.894 77 Q CB 0.716 29.457 28.738 0.005 0.000 1.225 77 Q HN 0.109 nan 8.270 nan 0.000 0.478 78 E N 2.560 122.767 120.200 0.011 0.000 2.373 78 E HA 0.176 4.526 4.350 0.000 0.000 0.267 78 E C -1.925 174.681 176.600 0.010 0.000 1.032 78 E CA -1.458 54.950 56.400 0.014 0.000 0.889 78 E CB -0.043 29.665 29.700 0.015 0.000 0.984 78 E HN 0.334 nan 8.360 nan 0.000 0.425 79 P HA 0.042 nan 4.420 nan 0.000 0.272 79 P C 0.405 177.709 177.300 0.005 0.000 1.240 79 P CA -0.219 62.885 63.100 0.006 0.000 0.791 79 P CB 0.945 32.658 31.700 0.022 0.000 0.978 80 K N 0.391 120.788 120.400 -0.004 0.000 2.116 80 K HA 0.044 4.365 4.320 0.000 0.000 0.203 80 K C 0.464 177.079 176.600 0.026 0.000 1.052 80 K CA 1.211 57.503 56.287 0.008 0.000 0.952 80 K CB -0.492 32.011 32.500 0.006 0.000 0.729 80 K HN 0.257 nan 8.250 nan 0.000 0.446 81 L N 1.122 122.360 121.223 0.026 0.000 2.307 81 L HA 0.222 4.563 4.340 0.000 0.000 0.284 81 L C 0.422 177.311 176.870 0.031 0.000 1.023 81 L CA 0.137 55.001 54.840 0.040 0.000 0.810 81 L CB 1.399 43.482 42.059 0.040 0.000 1.231 81 L HN 0.102 nan 8.230 nan 0.000 0.423 82 D N 1.075 121.497 120.400 0.037 0.000 2.379 82 D HA 0.073 4.714 4.640 0.000 0.000 0.218 82 D C 0.183 176.502 176.300 0.031 0.000 1.006 82 D CA 0.965 54.988 54.000 0.037 0.000 0.893 82 D CB 0.699 41.522 40.800 0.037 0.000 1.019 82 D HN 0.317 nan 8.370 nan 0.000 0.503 83 K N -0.883 119.535 120.400 0.031 0.000 2.466 83 K HA 0.559 4.879 4.320 0.000 0.000 0.260 83 K C -1.536 175.080 176.600 0.026 0.000 1.011 83 K CA -0.902 55.399 56.287 0.023 0.000 0.871 83 K CB 2.721 35.236 32.500 0.023 0.000 1.404 83 K HN -0.233 nan 8.250 nan 0.000 0.450 84 V N 2.731 122.653 119.914 0.012 0.000 2.439 84 V HA 0.197 4.317 4.120 0.000 0.000 0.282 84 V C -0.371 175.741 176.094 0.030 0.000 1.039 84 V CA -0.506 61.799 62.300 0.007 0.000 0.913 84 V CB 1.373 33.180 31.823 -0.026 0.000 0.983 84 V HN 0.916 nan 8.190 nan 0.000 0.460 85 D N 3.607 124.057 120.400 0.082 0.000 2.414 85 D HA 0.027 4.667 4.640 0.000 0.000 0.259 85 D C 1.094 177.397 176.300 0.004 0.000 1.269 85 D CA -0.181 53.874 54.000 0.092 0.000 1.028 85 D CB 0.543 41.484 40.800 0.235 0.000 1.093 85 D HN 0.709 nan 8.370 nan 0.000 0.545 86 E N -0.906 119.211 120.200 -0.138 0.000 2.409 86 E HA -0.134 4.216 4.350 0.000 0.000 0.198 86 E C 1.270 177.667 176.600 -0.338 0.000 1.024 86 E CA 0.675 56.891 56.400 -0.307 0.000 0.861 86 E CB -0.485 28.930 29.700 -0.474 0.000 0.788 86 E HN 0.411 nan 8.360 nan 0.000 0.521 87 F N 0.937 120.952 119.950 0.109 0.000 2.473 87 F HA 0.232 4.759 4.527 0.000 0.000 0.294 87 F C 2.063 177.946 175.800 0.139 0.000 1.103 87 F CA 0.207 58.309 58.000 0.169 0.000 1.442 87 F CB -0.050 39.081 39.000 0.219 0.000 1.097 87 F HN -0.047 nan 8.300 nan 0.000 0.547 88 I N -0.142 120.535 120.570 0.179 0.000 2.353 88 I HA -0.173 3.998 4.170 0.000 0.000 0.248 88 I C 2.001 178.134 176.117 0.025 0.000 1.119 88 I CA 1.190 62.504 61.300 0.022 0.000 1.417 88 I CB -0.496 37.438 38.000 -0.109 0.000 1.078 88 I HN 0.123 nan 8.210 nan 0.000 0.421 89 E N 0.778 120.988 120.200 0.017 0.000 2.110 89 E HA -0.236 4.114 4.350 0.000 0.000 0.193 89 E C 2.281 178.892 176.600 0.019 0.000 0.988 89 E CA 0.924 57.319 56.400 -0.008 0.000 0.804 89 E CB -0.048 29.628 29.700 -0.039 0.000 0.745 89 E HN 0.333 nan 8.360 nan 0.000 0.458 90 R N 0.483 121.024 120.500 0.069 0.000 2.062 90 R HA -0.058 4.282 4.340 0.000 0.000 0.229 90 R C 2.251 178.680 176.300 0.216 0.000 1.128 90 R CA 1.177 57.341 56.100 0.106 0.000 0.960 90 R CB -0.178 30.193 30.300 0.118 0.000 0.855 90 R HN 0.130 nan 8.270 nan 0.000 0.432 91 A N 0.819 123.827 122.820 0.312 0.000 1.978 91 A HA -0.136 4.184 4.320 0.000 0.000 0.220 91 A C 2.320 179.919 177.584 0.025 0.000 1.170 91 A CA 1.710 53.910 52.037 0.272 0.000 0.636 91 A CB -0.731 18.343 19.000 0.124 0.000 0.810 91 A HN 0.555 nan 8.150 nan 0.000 0.448 92 A N -0.049 122.754 122.820 -0.028 0.000 1.902 92 A HA 0.132 4.452 4.320 0.000 0.000 0.217 92 A C 2.496 180.029 177.584 -0.085 0.000 1.181 92 A CA 2.071 54.041 52.037 -0.111 0.000 0.623 92 A CB -1.041 17.915 19.000 -0.073 0.000 0.818 92 A HN 1.138 nan 8.150 nan 0.000 0.443 93 A N 0.155 122.973 122.820 -0.003 0.000 2.024 93 A HA -0.191 4.129 4.320 0.000 0.000 0.220 93 A C 1.612 179.240 177.584 0.072 0.000 1.164 93 A CA 2.029 54.082 52.037 0.027 0.000 0.643 93 A CB -0.714 18.310 19.000 0.040 0.000 0.806 93 A HN 0.595 nan 8.150 nan 0.000 0.451 94 D N -0.323 120.148 120.400 0.117 0.000 2.084 94 D HA -0.078 4.562 4.640 0.000 0.000 0.196 94 D C 1.923 178.280 176.300 0.095 0.000 0.985 94 D CA 1.516 55.675 54.000 0.264 0.000 0.826 94 D CB -0.272 40.836 40.800 0.514 0.000 0.978 94 D HN 0.218 nan 8.370 nan 0.000 0.456 95 V N 0.785 120.481 119.914 -0.364 0.000 2.332 95 V HA -0.205 3.915 4.120 0.000 0.000 0.248 95 V C 2.279 178.285 176.094 -0.146 0.000 1.055 95 V CA 1.083 62.985 62.300 -0.664 0.000 1.038 95 V CB -0.523 30.706 31.823 -0.989 0.000 0.651 95 V HN 0.166 nan 8.190 nan 0.000 0.450 96 L N 1.491 122.659 121.223 -0.091 0.000 2.017 96 L HA -0.019 4.321 4.340 0.000 0.000 0.208 96 L C 2.435 179.349 176.870 0.074 0.000 1.073 96 L CA 2.386 57.222 54.840 -0.006 0.000 0.745 96 L CB -1.519 40.533 42.059 -0.013 0.000 0.894 96 L HN 0.303 nan 8.230 nan 0.000 0.432 97 G N -1.988 106.883 108.800 0.119 0.000 2.421 97 G HA2 -0.385 3.575 3.960 0.000 0.000 0.216 97 G HA3 -0.385 3.575 3.960 0.000 0.000 0.216 97 G C 1.633 176.690 174.900 0.261 0.000 1.171 97 G CA 0.953 46.155 45.100 0.170 0.000 0.775 97 G HN 0.489 nan 8.290 nan 0.000 0.543 98 Y N 0.738 121.163 120.300 0.209 0.000 2.165 98 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 98 Y C 2.521 178.595 175.900 0.290 0.000 1.155 98 Y CA 1.272 59.551 58.100 0.298 0.000 1.164 98 Y CB -0.341 38.321 38.460 0.337 0.000 0.978 98 Y HN 0.103 nan 8.280 nan 0.000 0.513 99 L N 0.987 122.305 121.223 0.159 0.000 1.976 99 L HA -0.222 4.119 4.340 0.000 0.000 0.209 99 L C 2.633 179.500 176.870 -0.005 0.000 1.071 99 L CA 2.422 57.277 54.840 0.025 0.000 0.746 99 L CB -1.038 41.057 42.059 0.060 0.000 0.890 99 L HN 0.336 nan 8.230 nan 0.000 0.432 100 R N -1.483 119.046 120.500 0.048 0.000 2.280 100 R HA -0.148 4.192 4.340 0.000 0.000 0.207 100 R C 2.168 178.497 176.300 0.048 0.000 1.043 100 R CA 1.136 57.255 56.100 0.032 0.000 1.006 100 R CB -0.952 29.372 30.300 0.040 0.000 0.885 100 R HN 0.337 nan 8.270 nan 0.000 0.467 101 F N 1.459 121.371 119.950 -0.063 0.000 2.234 101 F HA 0.031 4.558 4.527 0.000 0.000 0.296 101 F C 1.817 177.541 175.800 -0.127 0.000 1.089 101 F CA 0.720 58.678 58.000 -0.071 0.000 1.343 101 F CB -0.025 38.950 39.000 -0.042 0.000 1.040 101 F HN -0.040 nan 8.300 nan 0.000 0.498 102 L N 0.715 121.735 121.223 -0.338 0.000 2.156 102 L HA -0.069 4.272 4.340 0.000 0.000 0.208 102 L C 2.052 178.745 176.870 -0.296 0.000 1.095 102 L CA 2.171 56.743 54.840 -0.448 0.000 0.770 102 L CB -1.193 40.627 42.059 -0.398 0.000 0.914 102 L HN 0.471 nan 8.230 nan 0.000 0.439 103 T N -4.159 110.283 114.554 -0.186 0.000 3.081 103 T HA 0.024 4.375 4.350 0.000 0.000 0.250 103 T C 0.902 175.531 174.700 -0.119 0.000 1.100 103 T CA -0.231 61.798 62.100 -0.119 0.000 1.038 103 T CB 0.110 68.942 68.868 -0.061 0.000 0.962 103 T HN 0.183 nan 8.240 nan 0.000 0.516 104 K N 0.641 120.942 120.400 -0.165 0.000 3.129 104 K HA -0.182 4.139 4.320 0.000 0.000 0.273 104 K C 1.156 177.720 176.600 -0.060 0.000 1.123 104 K CA 0.775 56.982 56.287 -0.134 0.000 0.800 104 K CB -2.290 30.127 32.500 -0.138 0.000 1.238 104 K HN 1.087 nan 8.250 nan 0.000 0.492 105 G N -0.212 108.566 108.800 -0.038 0.000 2.179 105 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 105 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 105 G C -0.214 174.676 174.900 -0.017 0.000 0.977 105 G CA 0.525 45.617 45.100 -0.014 0.000 0.641 105 G HN 0.304 nan 8.290 nan 0.000 0.533 106 E N 0.737 120.922 120.200 -0.026 0.000 2.174 106 E HA 0.309 4.659 4.350 0.000 0.000 0.282 106 E C 0.693 177.284 176.600 -0.015 0.000 0.992 106 E CA -0.632 55.757 56.400 -0.019 0.000 0.803 106 E CB 0.735 30.423 29.700 -0.020 0.000 1.090 106 E HN 0.378 nan 8.360 nan 0.000 0.396 107 R N 2.530 123.023 120.500 -0.012 0.000 2.446 107 R HA -0.014 4.326 4.340 0.000 0.000 0.314 107 R C 0.157 176.451 176.300 -0.010 0.000 1.003 107 R CA -0.094 55.999 56.100 -0.013 0.000 1.018 107 R CB 0.223 30.513 30.300 -0.017 0.000 0.945 107 R HN 0.232 nan 8.270 nan 0.000 0.419 108 Q N 2.008 121.804 119.800 -0.007 0.000 2.289 108 Q HA 0.160 4.501 4.340 0.000 0.000 0.273 108 Q C -0.334 175.665 176.000 -0.002 0.000 1.029 108 Q CA 0.233 56.038 55.803 0.004 0.000 0.896 108 Q CB 1.263 30.008 28.738 0.012 0.000 1.182 108 Q HN 0.666 nan 8.270 nan 0.000 0.385 109 A N 4.143 126.971 122.820 0.014 0.000 2.313 109 A HA 0.297 4.618 4.320 0.000 0.000 0.261 109 A C -0.194 177.402 177.584 0.020 0.000 1.090 109 A CA -0.371 51.674 52.037 0.013 0.000 0.807 109 A CB 0.343 19.358 19.000 0.026 0.000 1.055 109 A HN 0.925 nan 8.150 nan 0.000 0.492 110 N N -0.368 118.342 118.700 0.017 0.000 2.524 110 N HA 0.427 5.167 4.740 0.000 0.000 0.283 110 N C -0.562 175.001 175.510 0.089 0.000 1.142 110 N CA -0.484 52.587 53.050 0.035 0.000 0.984 110 N CB 0.731 39.225 38.487 0.013 0.000 1.155 110 N HN 0.527 nan 8.380 nan 0.000 0.467 111 L N 1.537 122.834 121.223 0.123 0.000 2.466 111 L HA 0.185 4.525 4.340 0.000 0.000 0.257 111 L C 0.653 177.643 176.870 0.201 0.000 1.189 111 L CA -0.816 54.099 54.840 0.125 0.000 0.813 111 L CB 0.283 42.393 42.059 0.085 0.000 1.118 111 L HN 0.695 nan 8.230 nan 0.000 0.471 112 N N -0.242 118.549 118.700 0.151 0.000 2.379 112 N HA 0.004 4.744 4.740 0.000 0.000 0.260 112 N C 0.551 176.103 175.510 0.071 0.000 1.254 112 N CA -0.410 52.757 53.050 0.194 0.000 0.958 112 N CB 0.272 38.836 38.487 0.128 0.000 1.208 112 N HN 0.523 nan 8.380 nan 0.000 0.532 113 F N 0.169 119.923 119.950 -0.326 0.000 2.043 113 F HA -0.249 4.279 4.527 0.000 0.000 0.297 113 F C 2.268 177.879 175.800 -0.314 0.000 1.118 113 F CA 2.161 59.690 58.000 -0.784 0.000 1.202 113 F CB -0.226 38.164 39.000 -1.016 0.000 0.965 113 F HN 0.659 nan 8.300 nan 0.000 0.482 114 K N -0.065 120.297 120.400 -0.065 0.000 2.059 114 K HA -0.260 4.060 4.320 0.000 0.000 0.212 114 K C 2.196 178.758 176.600 -0.063 0.000 1.050 114 K CA 1.602 57.869 56.287 -0.033 0.000 0.927 114 K CB -0.567 31.953 32.500 0.032 0.000 0.714 114 K HN 0.388 nan 8.250 nan 0.000 0.447 115 A N 0.725 123.505 122.820 -0.066 0.000 1.898 115 A HA -0.069 4.251 4.320 0.000 0.000 0.216 115 A C 2.300 179.804 177.584 -0.134 0.000 1.181 115 A CA 1.795 53.779 52.037 -0.089 0.000 0.620 115 A CB -0.778 18.181 19.000 -0.067 0.000 0.819 115 A HN 0.491 nan 8.150 nan 0.000 0.442 116 A N -0.997 121.754 122.820 -0.116 0.000 1.865 116 A HA -0.114 4.207 4.320 0.000 0.000 0.217 116 A C 2.073 179.576 177.584 -0.134 0.000 1.191 116 A CA 1.753 53.739 52.037 -0.086 0.000 0.623 116 A CB -0.842 18.150 19.000 -0.013 0.000 0.826 116 A HN 0.675 nan 8.150 nan 0.000 0.444 117 F N 1.294 121.001 119.950 -0.404 0.000 2.161 117 F HA -0.177 4.350 4.527 0.000 0.000 0.300 117 F C 1.920 177.598 175.800 -0.203 0.000 1.089 117 F CA 1.976 59.755 58.000 -0.369 0.000 1.282 117 F CB -0.524 38.148 39.000 -0.546 0.000 1.010 117 F HN 0.326 nan 8.300 nan 0.000 0.485 118 N N -1.077 117.524 118.700 -0.164 0.000 2.453 118 N HA -0.143 4.598 4.740 0.000 0.000 0.183 118 N C 1.435 176.813 175.510 -0.219 0.000 1.041 118 N CA 1.136 54.075 53.050 -0.185 0.000 0.900 118 N CB -0.071 38.366 38.487 -0.084 0.000 0.961 118 N HN 0.278 nan 8.380 nan 0.000 0.443 119 T N 1.273 115.693 114.554 -0.224 0.000 2.857 119 T HA 0.027 4.377 4.350 0.000 0.000 0.266 119 T C 0.811 175.408 174.700 -0.171 0.000 1.048 119 T CA 0.496 62.493 62.100 -0.171 0.000 1.139 119 T CB 0.027 68.819 68.868 -0.127 0.000 0.874 119 T HN 0.120 nan 8.240 nan 0.000 0.455 120 L N 2.445 123.512 121.223 -0.260 0.000 2.455 120 L HA 0.197 4.538 4.340 0.000 0.000 0.272 120 L C 0.526 177.242 176.870 -0.256 0.000 1.174 120 L CA -0.384 54.300 54.840 -0.259 0.000 0.869 120 L CB 0.221 42.077 42.059 -0.338 0.000 1.130 120 L HN 0.143 nan 8.230 nan 0.000 0.474 121 D N 2.008 122.313 120.400 -0.158 0.000 2.360 121 D HA 0.104 4.744 4.640 0.000 0.000 0.242 121 D C 1.282 177.514 176.300 -0.113 0.000 1.184 121 D CA -0.243 53.688 54.000 -0.116 0.000 0.930 121 D CB 1.595 42.356 40.800 -0.066 0.000 1.161 121 D HN 0.457 nan 8.370 nan 0.000 0.447 122 L N 0.689 121.866 121.223 -0.077 0.000 2.191 122 L HA -0.180 4.160 4.340 0.000 0.000 0.212 122 L C 2.229 179.087 176.870 -0.020 0.000 1.103 122 L CA 0.942 55.755 54.840 -0.045 0.000 0.769 122 L CB -0.417 41.628 42.059 -0.024 0.000 0.908 122 L HN 0.309 nan 8.230 nan 0.000 0.438 123 S N -1.881 113.806 115.700 -0.021 0.000 2.603 123 S HA -0.008 4.462 4.470 0.000 0.000 0.220 123 S C 1.017 175.619 174.600 0.004 0.000 0.967 123 S CA -0.035 58.161 58.200 -0.007 0.000 0.920 123 S CB -1.052 62.143 63.200 -0.008 0.000 0.773 123 S HN 0.491 nan 8.310 nan 0.000 0.529 124 T N 0.855 115.407 114.554 -0.004 0.000 2.906 124 T HA 0.286 4.636 4.350 0.000 0.000 0.320 124 T C 0.186 174.913 174.700 0.044 0.000 1.088 124 T CA -0.416 61.692 62.100 0.013 0.000 1.120 124 T CB 0.824 69.688 68.868 -0.007 0.000 1.000 124 T HN 0.146 nan 8.240 nan 0.000 0.550 125 S N -0.229 115.505 115.700 0.058 0.000 2.580 125 S HA 0.162 4.632 4.470 0.000 0.000 0.274 125 S C 1.123 175.774 174.600 0.084 0.000 1.329 125 S CA -1.030 57.211 58.200 0.068 0.000 1.036 125 S CB -0.085 63.158 63.200 0.073 0.000 0.919 125 S HN 0.829 nan 8.310 nan 0.000 0.515 126 C N 3.530 122.884 119.300 0.090 0.000 2.673 126 C HA 0.478 4.938 4.460 0.000 0.000 0.264 126 C C 1.465 176.488 174.990 0.055 0.000 1.304 126 C CA 0.231 59.310 59.018 0.102 0.000 1.727 126 C CB -1.782 26.033 27.740 0.125 0.000 1.932 126 C HN 1.186 nan 8.230 nan 0.000 0.563 127 G N 1.594 110.406 108.800 0.020 0.000 2.681 127 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 127 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 127 G C -1.706 173.099 174.900 -0.158 0.000 1.353 127 G CA -0.014 45.054 45.100 -0.054 0.000 0.872 127 G HN 0.036 nan 8.290 nan 0.000 0.557 128 P HA 0.023 nan 4.420 nan 0.000 0.222 128 P C 1.223 178.237 177.300 -0.477 0.000 1.147 128 P CA 1.686 64.490 63.100 -0.492 0.000 0.790 128 P CB -0.088 31.144 31.700 -0.779 0.000 0.780 129 F N -1.220 118.680 119.950 -0.084 0.000 2.717 129 F HA 0.160 4.687 4.527 0.000 0.000 0.297 129 F C 1.133 176.785 175.800 -0.246 0.000 1.113 129 F CA -0.194 57.694 58.000 -0.186 0.000 1.319 129 F CB -0.237 38.579 39.000 -0.307 0.000 1.097 129 F HN -0.366 nan 8.300 nan 0.000 0.595 130 V N 3.611 123.476 119.914 -0.081 0.000 2.407 130 V HA 0.360 4.480 4.120 0.000 0.000 0.291 130 V C -2.109 174.003 176.094 0.031 0.000 1.018 130 V CA -2.019 60.238 62.300 -0.071 0.000 0.842 130 V CB 1.766 33.507 31.823 -0.137 0.000 0.996 130 V HN -0.166 nan 8.190 nan 0.000 0.426 131 P HA 0.328 nan 4.420 nan 0.000 0.272 131 P C 0.551 177.976 177.300 0.207 0.000 1.240 131 P CA 0.993 64.163 63.100 0.118 0.000 0.791 131 P CB 0.889 32.653 31.700 0.106 0.000 0.978 132 G N 1.245 110.110 108.800 0.107 0.000 2.601 132 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 132 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 132 G C -0.798 174.163 174.900 0.102 0.000 1.294 132 G CA -0.125 45.018 45.100 0.072 0.000 0.912 132 G HN 0.695 nan 8.290 nan 0.000 0.574 133 K N -0.169 120.274 120.400 0.071 0.000 2.306 133 K HA 0.517 4.837 4.320 0.000 0.000 0.236 133 K C 1.270 177.964 176.600 0.156 0.000 1.013 133 K CA -0.608 55.734 56.287 0.092 0.000 0.857 133 K CB 1.843 34.365 32.500 0.038 0.000 1.214 133 K HN 0.434 nan 8.250 nan 0.000 0.449 134 K N 1.178 121.667 120.400 0.149 0.000 2.044 134 K HA -0.191 4.129 4.320 0.000 0.000 0.210 134 K C 1.765 178.464 176.600 0.166 0.000 1.049 134 K CA 1.782 58.183 56.287 0.189 0.000 0.927 134 K CB -0.127 32.423 32.500 0.084 0.000 0.713 134 K HN 0.591 nan 8.250 nan 0.000 0.443 135 I N 2.434 123.049 120.570 0.075 0.000 2.567 135 I HA -0.218 3.952 4.170 0.000 0.000 0.257 135 I C 0.944 177.064 176.117 0.006 0.000 1.184 135 I CA 1.562 62.888 61.300 0.043 0.000 1.451 135 I CB -0.288 37.720 38.000 0.013 0.000 1.089 135 I HN 0.154 nan 8.210 nan 0.000 0.441 136 D N -0.769 119.594 120.400 -0.061 0.000 2.363 136 D HA -0.069 4.572 4.640 0.000 0.000 0.226 136 D C 1.171 177.253 176.300 -0.363 0.000 1.020 136 D CA 0.760 54.628 54.000 -0.220 0.000 0.892 136 D CB -0.087 40.516 40.800 -0.328 0.000 0.900 136 D HN 0.544 nan 8.370 nan 0.000 0.531 137 H N -0.893 118.219 119.070 0.069 0.000 3.360 137 H HA 0.215 4.771 4.556 0.000 0.000 0.262 137 H C -0.092 175.284 175.328 0.080 0.000 1.149 137 H CA 0.136 56.228 56.048 0.074 0.000 1.181 137 H CB 1.669 31.488 29.762 0.094 0.000 1.564 137 H HN -0.120 nan 8.280 nan 0.000 0.565 138 V N 3.074 123.095 119.914 0.177 0.000 2.349 138 V HA 0.181 4.301 4.120 0.000 0.000 0.284 138 V C 0.331 176.478 176.094 0.089 0.000 1.014 138 V CA -0.858 61.530 62.300 0.147 0.000 0.826 138 V CB 1.968 33.917 31.823 0.210 0.000 1.009 138 V HN 0.040 nan 8.190 nan 0.000 0.431 139 K N 3.379 123.817 120.400 0.065 0.000 2.758 139 K HA 0.207 4.528 4.320 0.000 0.000 0.250 139 K C -0.577 176.046 176.600 0.039 0.000 1.268 139 K CA -0.249 56.063 56.287 0.041 0.000 1.228 139 K CB -0.189 32.329 32.500 0.029 0.000 1.715 139 K HN 0.764 nan 8.250 nan 0.000 0.334 140 D N 1.081 121.510 120.400 0.048 0.000 3.908 140 D HA -0.184 4.456 4.640 0.000 0.000 0.237 140 D C 0.999 177.325 176.300 0.044 0.000 1.091 140 D CA 1.666 55.692 54.000 0.044 0.000 1.147 140 D CB -0.994 39.824 40.800 0.029 0.000 0.857 140 D HN 0.701 nan 8.370 nan 0.000 0.410 141 G N -0.637 108.199 108.800 0.060 0.000 4.013 141 G HA2 -0.221 3.740 3.960 0.000 0.000 0.255 141 G HA3 -0.221 3.740 3.960 0.000 0.000 0.255 141 G C 0.247 175.174 174.900 0.045 0.000 1.765 141 G CA 0.231 45.362 45.100 0.051 0.000 1.396 141 G HN 1.313 nan 8.290 nan 0.000 0.605 142 V N 3.747 123.679 119.914 0.029 0.000 2.694 142 V HA 0.518 4.638 4.120 0.000 0.000 0.306 142 V C 0.736 176.845 176.094 0.024 0.000 1.054 142 V CA 1.185 63.494 62.300 0.015 0.000 1.161 142 V CB 1.051 32.880 31.823 0.009 0.000 0.916 142 V HN 0.863 nan 8.190 nan 0.000 0.490 143 M N 5.108 124.707 119.600 -0.003 0.000 2.404 143 M HA 0.440 4.921 4.480 0.000 0.000 0.338 143 M C -0.093 176.218 176.300 0.017 0.000 1.150 143 M CA -0.739 54.560 55.300 -0.001 0.000 1.016 143 M CB 1.244 33.785 32.600 -0.099 0.000 1.672 143 M HN 0.751 nan 8.290 nan 0.000 0.448 144 D N 2.632 123.073 120.400 0.069 0.000 2.429 144 D HA -0.106 4.534 4.640 0.000 0.000 0.233 144 D C 0.721 177.038 176.300 0.028 0.000 1.202 144 D CA 0.447 54.496 54.000 0.082 0.000 0.879 144 D CB 0.756 41.667 40.800 0.185 0.000 1.212 144 D HN 0.689 nan 8.370 nan 0.000 0.465 145 Q N 1.259 121.075 119.800 0.027 0.000 2.046 145 Q HA -0.137 4.204 4.340 0.000 0.000 0.200 145 Q C 1.875 177.879 176.000 0.006 0.000 0.975 145 Q CA 1.128 56.932 55.803 0.003 0.000 0.836 145 Q CB -0.116 28.625 28.738 0.004 0.000 0.896 145 Q HN 0.418 nan 8.270 nan 0.000 0.428 146 V N 0.971 120.894 119.914 0.015 0.000 2.407 146 V HA -0.219 3.901 4.120 0.000 0.000 0.248 146 V C 2.114 178.187 176.094 -0.036 0.000 1.055 146 V CA 1.484 63.782 62.300 -0.003 0.000 1.049 146 V CB -0.362 31.464 31.823 0.005 0.000 0.662 146 V HN 0.464 nan 8.190 nan 0.000 0.455 147 L N -0.277 120.891 121.223 -0.092 0.000 2.034 147 L HA 0.041 4.381 4.340 0.000 0.000 0.203 147 L C 2.725 179.621 176.870 0.044 0.000 1.074 147 L CA 1.910 56.706 54.840 -0.073 0.000 0.748 147 L CB -0.932 41.057 42.059 -0.116 0.000 0.905 147 L HN 0.422 nan 8.230 nan 0.000 0.439 148 A N 0.020 122.844 122.820 0.007 0.000 1.892 148 A HA -0.246 4.075 4.320 0.000 0.000 0.218 148 A C 2.148 179.755 177.584 0.038 0.000 1.188 148 A CA 1.698 53.733 52.037 -0.003 0.000 0.631 148 A CB -0.436 18.526 19.000 -0.062 0.000 0.822 148 A HN 0.309 nan 8.150 nan 0.000 0.447 149 K N -0.749 119.674 120.400 0.038 0.000 2.147 149 K HA -0.153 4.167 4.320 0.000 0.000 0.205 149 K C 1.921 178.617 176.600 0.159 0.000 1.049 149 K CA 1.596 57.925 56.287 0.070 0.000 0.936 149 K CB -0.651 31.870 32.500 0.036 0.000 0.722 149 K HN 0.844 nan 8.250 nan 0.000 0.446 150 H N 0.289 119.401 119.070 0.071 0.000 2.372 150 H HA 0.080 4.637 4.556 0.000 0.000 0.301 150 H C 1.964 177.376 175.328 0.141 0.000 1.065 150 H CA 0.815 56.918 56.048 0.092 0.000 1.364 150 H CB 0.240 30.053 29.762 0.086 0.000 1.406 150 H HN 0.034 nan 8.280 nan 0.000 0.521 151 L N 0.109 121.402 121.223 0.116 0.000 2.141 151 L HA -0.197 4.143 4.340 0.000 0.000 0.209 151 L C 2.521 179.484 176.870 0.154 0.000 1.094 151 L CA 1.052 55.992 54.840 0.165 0.000 0.763 151 L CB -0.606 41.656 42.059 0.338 0.000 0.908 151 L HN 0.299 nan 8.230 nan 0.000 0.437 152 Y N 1.190 121.461 120.300 -0.049 0.000 2.145 152 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 152 Y C 2.573 178.468 175.900 -0.008 0.000 1.145 152 Y CA 1.637 59.677 58.100 -0.100 0.000 1.148 152 Y CB -0.056 38.325 38.460 -0.132 0.000 0.981 152 Y HN -0.029 nan 8.280 nan 0.000 0.507 153 K N -0.666 119.744 120.400 0.017 0.000 2.002 153 K HA -0.213 4.107 4.320 0.000 0.000 0.209 153 K C 2.256 178.775 176.600 -0.135 0.000 1.048 153 K CA 1.739 57.978 56.287 -0.079 0.000 0.930 153 K CB -0.739 31.746 32.500 -0.024 0.000 0.714 153 K HN 0.342 nan 8.250 nan 0.000 0.438 154 C N 0.207 119.428 119.300 -0.132 0.000 2.398 154 C HA -0.171 4.289 4.460 0.000 0.000 0.276 154 C C 2.339 177.340 174.990 0.018 0.000 1.222 154 C CA 0.363 59.331 59.018 -0.083 0.000 1.746 154 C CB -1.004 26.679 27.740 -0.095 0.000 2.039 154 C HN 0.661 nan 8.230 nan 0.000 0.470 155 W N 1.142 122.373 121.300 -0.115 0.000 2.358 155 W HA -0.162 4.498 4.660 0.000 0.000 0.303 155 W C 2.437 178.837 176.519 -0.198 0.000 1.208 155 W CA 1.735 59.025 57.345 -0.091 0.000 1.274 155 W CB -0.438 28.987 29.460 -0.058 0.000 1.138 155 W HN 0.315 nan 8.180 nan 0.000 0.515 156 S N 0.366 115.954 115.700 -0.187 0.000 2.356 156 S HA -0.233 4.238 4.470 0.000 0.000 0.223 156 S C 1.799 176.260 174.600 -0.231 0.000 1.032 156 S CA 1.664 59.689 58.200 -0.292 0.000 1.005 156 S CB -1.004 61.948 63.200 -0.413 0.000 0.867 156 S HN 0.262 nan 8.310 nan 0.000 0.449 157 V N 1.807 121.608 119.914 -0.189 0.000 2.427 157 V HA -0.067 4.053 4.120 0.000 0.000 0.248 157 V C 2.208 178.194 176.094 -0.181 0.000 1.051 157 V CA 1.876 64.079 62.300 -0.162 0.000 1.048 157 V CB -0.946 30.794 31.823 -0.138 0.000 0.666 157 V HN 0.446 nan 8.190 nan 0.000 0.456 158 A N 0.116 122.809 122.820 -0.211 0.000 1.969 158 A HA -0.128 4.193 4.320 0.000 0.000 0.218 158 A C 1.932 179.329 177.584 -0.312 0.000 1.169 158 A CA 1.662 53.553 52.037 -0.243 0.000 0.635 158 A CB -0.758 18.092 19.000 -0.251 0.000 0.810 158 A HN 0.692 nan 8.150 nan 0.000 0.445 159 N N 0.274 118.741 118.700 -0.388 0.000 2.434 159 N HA -0.044 4.697 4.740 0.000 0.000 0.196 159 N C 1.096 176.471 175.510 -0.225 0.000 1.183 159 N CA 0.936 53.769 53.050 -0.362 0.000 0.849 159 N CB 0.133 38.352 38.487 -0.447 0.000 0.992 159 N HN 0.637 nan 8.380 nan 0.000 0.460 160 S N -1.605 113.983 115.700 -0.187 0.000 2.559 160 S HA 0.270 4.740 4.470 0.000 0.000 0.226 160 S C 1.339 175.869 174.600 -0.118 0.000 1.000 160 S CA 0.356 58.476 58.200 -0.134 0.000 0.948 160 S CB 0.716 63.846 63.200 -0.116 0.000 0.870 160 S HN 0.274 nan 8.310 nan 0.000 0.497 161 G N 1.469 110.187 108.800 -0.135 0.000 2.176 161 G HA2 -0.274 3.687 3.960 0.000 0.000 0.253 161 G HA3 -0.274 3.687 3.960 0.000 0.000 0.253 161 G C -0.056 174.787 174.900 -0.096 0.000 0.979 161 G CA 0.328 45.360 45.100 -0.114 0.000 0.641 161 G HN 0.685 nan 8.290 nan 0.000 0.530 162 K N 0.993 121.333 120.400 -0.100 0.000 2.218 162 K HA 0.682 5.003 4.320 0.000 0.000 0.276 162 K C 0.842 177.388 176.600 -0.089 0.000 1.022 162 K CA 0.096 56.333 56.287 -0.084 0.000 0.946 162 K CB 0.780 33.229 32.500 -0.086 0.000 1.000 162 K HN 0.510 nan 8.250 nan 0.000 0.468 163 A N 4.235 127.015 122.820 -0.067 0.000 2.407 163 A HA 0.314 4.635 4.320 0.000 0.000 0.248 163 A C -0.117 177.416 177.584 -0.085 0.000 1.082 163 A CA -0.424 51.579 52.037 -0.057 0.000 0.785 163 A CB 0.224 19.215 19.000 -0.014 0.000 1.020 163 A HN 0.736 nan 8.150 nan 0.000 0.489 164 L N 0.681 121.864 121.223 -0.067 0.000 2.448 164 L HA 0.316 4.656 4.340 0.000 0.000 0.258 164 L C 0.221 177.095 176.870 0.006 0.000 1.104 164 L CA -0.683 54.107 54.840 -0.083 0.000 0.800 164 L CB 0.613 42.666 42.059 -0.009 0.000 1.241 164 L HN 0.789 nan 8.230 nan 0.000 0.472 165 H N -0.873 118.289 119.070 0.153 0.000 2.767 165 H HA 0.034 4.590 4.556 0.000 0.000 0.316 165 H C -0.359 175.109 175.328 0.233 0.000 1.059 165 H CA 0.029 56.203 56.048 0.211 0.000 1.461 165 H CB 0.238 30.162 29.762 0.270 0.000 1.475 165 H HN 0.433 nan 8.280 nan 0.000 0.531 166 H N 4.790 124.004 119.070 0.240 0.000 3.045 166 H HA 0.203 4.759 4.556 0.000 0.000 0.254 166 H C -0.609 174.803 175.328 0.140 0.000 1.747 166 H CA -0.433 55.703 56.048 0.147 0.000 1.444 166 H CB -0.203 29.669 29.762 0.183 0.000 1.778 166 H HN 0.452 nan 8.280 nan 0.000 0.544 167 I N 3.159 123.798 120.570 0.115 0.000 2.740 167 I HA 0.320 4.490 4.170 0.000 0.000 0.303 167 I C -1.490 174.502 176.117 -0.208 0.000 1.044 167 I CA -0.642 60.688 61.300 0.050 0.000 1.064 167 I CB 1.483 39.556 38.000 0.122 0.000 1.249 167 I HN 0.316 nan 8.210 nan 0.000 0.433 168 Y N 3.968 124.291 120.300 0.038 0.000 2.609 168 Y HA 0.738 5.289 4.550 0.000 0.000 0.342 168 Y C -0.022 175.827 175.900 -0.086 0.000 1.058 168 Y CA -0.964 57.156 58.100 0.034 0.000 1.055 168 Y CB 1.783 40.366 38.460 0.205 0.000 1.292 168 Y HN 0.520 nan 8.280 nan 0.000 0.476 169 A N 0.727 123.587 122.820 0.068 0.000 2.301 169 A HA 0.498 4.819 4.320 0.000 0.000 0.298 169 A C -0.623 176.910 177.584 -0.086 0.000 1.185 169 A CA -0.508 51.500 52.037 -0.048 0.000 0.830 169 A CB 0.070 19.035 19.000 -0.057 0.000 1.112 169 A HN 0.869 nan 8.150 nan 0.000 0.508 170 C N 2.881 122.077 119.300 -0.174 0.000 2.435 170 C HA 0.823 5.283 4.460 0.000 0.000 0.375 170 C C 0.828 175.689 174.990 -0.215 0.000 1.281 170 C CA 0.812 59.655 59.018 -0.291 0.000 1.963 170 C CB -0.418 27.114 27.740 -0.347 0.000 2.490 170 C HN 1.167 nan 8.230 nan 0.000 0.557 171 G N 4.595 113.257 108.800 -0.230 0.000 2.721 171 G HA2 0.650 4.610 3.960 0.000 0.000 0.296 171 G HA3 0.650 4.610 3.960 0.000 0.000 0.296 171 G C -2.000 172.816 174.900 -0.139 0.000 1.383 171 G CA -0.596 44.417 45.100 -0.145 0.000 0.788 171 G HN 0.789 nan 8.290 nan 0.000 0.500 172 L N 0.145 121.319 121.223 -0.082 0.000 2.362 172 L HA 0.542 4.883 4.340 0.000 0.000 0.271 172 L C 0.022 176.879 176.870 -0.021 0.000 1.002 172 L CA -0.928 53.878 54.840 -0.056 0.000 0.818 172 L CB 2.502 44.532 42.059 -0.049 0.000 1.298 172 L HN 0.508 nan 8.230 nan 0.000 0.420 173 K N 1.651 122.049 120.400 -0.003 0.000 2.312 173 K HA 0.092 4.412 4.320 0.000 0.000 0.287 173 K C -0.687 175.928 176.600 0.026 0.000 1.062 173 K CA -0.454 55.846 56.287 0.021 0.000 0.934 173 K CB 0.675 33.196 32.500 0.035 0.000 1.027 173 K HN 0.409 nan 8.250 nan 0.000 0.478 174 D N 4.966 125.398 120.400 0.054 0.000 2.339 174 D HA 0.070 4.710 4.640 0.000 0.000 0.241 174 D C -0.897 175.496 176.300 0.156 0.000 1.183 174 D CA 0.083 54.139 54.000 0.094 0.000 0.859 174 D CB 0.443 41.313 40.800 0.117 0.000 1.067 174 D HN 0.669 nan 8.370 nan 0.000 0.484 175 E N 2.258 122.480 120.200 0.037 0.000 2.429 175 E HA 0.325 4.676 4.350 0.000 0.000 0.280 175 E C -0.983 175.384 176.600 -0.389 0.000 1.068 175 E CA -0.983 55.356 56.400 -0.101 0.000 0.837 175 E CB 0.470 30.147 29.700 -0.037 0.000 1.357 175 E HN 0.213 nan 8.360 nan 0.000 0.455 176 L N 1.322 122.203 121.223 -0.570 0.000 2.349 176 L HA 0.487 4.827 4.340 0.000 0.000 0.275 176 L C 0.234 176.988 176.870 -0.193 0.000 1.115 176 L CA -0.562 53.973 54.840 -0.508 0.000 0.820 176 L CB 0.331 42.067 42.059 -0.539 0.000 1.135 176 L HN 0.409 nan 8.230 nan 0.000 0.445 177 R N 2.480 122.802 120.500 -0.296 0.000 2.808 177 R HA 0.509 4.850 4.340 0.000 0.000 0.272 177 R C -2.689 173.093 176.300 -0.863 0.000 0.995 177 R CA -2.362 53.477 56.100 -0.434 0.000 0.917 177 R CB 1.509 31.640 30.300 -0.281 0.000 1.217 177 R HN 0.211 nan 8.270 nan 0.000 0.471 178 P HA 0.015 nan 4.420 nan 0.000 0.268 178 P C 1.003 178.063 177.300 -0.399 0.000 1.205 178 P CA -0.382 62.182 63.100 -0.894 0.000 0.771 178 P CB 0.534 31.888 31.700 -0.576 0.000 0.858 179 L N 3.185 124.264 121.223 -0.239 0.000 2.034 179 L HA -0.277 4.063 4.340 0.000 0.000 0.217 179 L C 1.499 178.304 176.870 -0.110 0.000 1.077 179 L CA 2.191 56.956 54.840 -0.125 0.000 0.769 179 L CB -1.252 40.775 42.059 -0.053 0.000 0.890 179 L HN 0.307 nan 8.230 nan 0.000 0.435 180 D N -0.542 119.794 120.400 -0.107 0.000 2.116 180 D HA -0.193 4.447 4.640 0.000 0.000 0.193 180 D C 2.088 178.338 176.300 -0.085 0.000 0.998 180 D CA 1.327 55.279 54.000 -0.081 0.000 0.836 180 D CB -0.099 40.659 40.800 -0.070 0.000 0.951 180 D HN 0.341 nan 8.370 nan 0.000 0.449 181 K N 0.265 120.595 120.400 -0.118 0.000 2.211 181 K HA -0.010 4.310 4.320 0.000 0.000 0.203 181 K C 2.169 178.716 176.600 -0.089 0.000 1.050 181 K CA 0.249 56.476 56.287 -0.101 0.000 0.945 181 K CB -0.460 31.967 32.500 -0.123 0.000 0.732 181 K HN 0.175 nan 8.250 nan 0.000 0.451 182 V N 1.864 121.716 119.914 -0.103 0.000 2.379 182 V HA -0.161 3.959 4.120 0.000 0.000 0.245 182 V C 2.205 178.268 176.094 -0.052 0.000 1.044 182 V CA 1.454 63.706 62.300 -0.081 0.000 1.036 182 V CB -0.402 31.367 31.823 -0.090 0.000 0.664 182 V HN 0.283 nan 8.190 nan 0.000 0.453 183 K N 0.873 121.243 120.400 -0.049 0.000 2.152 183 K HA -0.185 4.135 4.320 0.000 0.000 0.206 183 K C 1.678 178.262 176.600 -0.027 0.000 1.048 183 K CA 1.646 57.914 56.287 -0.032 0.000 0.933 183 K CB -0.142 32.340 32.500 -0.029 0.000 0.721 183 K HN 0.745 nan 8.250 nan 0.000 0.447 184 E N -0.008 120.173 120.200 -0.032 0.000 2.451 184 E HA 0.104 4.454 4.350 0.000 0.000 0.194 184 E C 0.387 176.975 176.600 -0.021 0.000 1.027 184 E CA 0.190 56.576 56.400 -0.023 0.000 0.914 184 E CB 0.226 29.912 29.700 -0.023 0.000 1.054 184 E HN 0.223 nan 8.360 nan 0.000 0.461 185 G N 2.279 111.065 108.800 -0.025 0.000 2.249 185 G HA2 -0.330 3.630 3.960 0.000 0.000 0.273 185 G HA3 -0.330 3.630 3.960 0.000 0.000 0.273 185 G C -0.075 174.813 174.900 -0.020 0.000 1.036 185 G CA 0.391 45.478 45.100 -0.021 0.000 0.824 185 G HN 0.298 nan 8.290 nan 0.000 0.504 186 K N 0.334 120.717 120.400 -0.029 0.000 2.187 186 K HA 0.236 4.556 4.320 0.000 0.000 0.242 186 K C 0.472 177.056 176.600 -0.027 0.000 1.179 186 K CA -0.140 56.133 56.287 -0.023 0.000 1.097 186 K CB 0.489 32.973 32.500 -0.027 0.000 1.634 186 K HN 0.316 nan 8.250 nan 0.000 0.335 187 K N 2.638 123.027 120.400 -0.018 0.000 2.265 187 K HA 0.220 4.540 4.320 0.000 0.000 0.267 187 K C -0.412 176.189 176.600 0.001 0.000 0.994 187 K CA -0.671 55.605 56.287 -0.019 0.000 0.860 187 K CB 0.882 33.367 32.500 -0.025 0.000 1.099 187 K HN 0.277 nan 8.250 nan 0.000 0.448 188 R N 2.994 123.504 120.500 0.015 0.000 2.641 188 R HA 0.204 4.544 4.340 0.000 0.000 0.269 188 R C 0.011 176.330 176.300 0.031 0.000 1.074 188 R CA -0.522 55.608 56.100 0.050 0.000 1.133 188 R CB 0.412 30.756 30.300 0.073 0.000 1.029 188 R HN 0.457 nan 8.270 nan 0.000 0.488 189 L N 2.450 123.701 121.223 0.047 0.000 2.439 189 L HA 0.167 4.507 4.340 0.000 0.000 0.269 189 L C 0.089 176.941 176.870 -0.031 0.000 1.179 189 L CA -0.004 54.791 54.840 -0.075 0.000 0.828 189 L CB 0.327 42.271 42.059 -0.190 0.000 1.106 189 L HN 0.341 nan 8.230 nan 0.000 0.467 190 L N 1.665 122.807 121.223 -0.134 0.000 2.317 190 L HA 0.327 4.667 4.340 0.000 0.000 0.281 190 L C -1.273 175.495 176.870 -0.171 0.000 1.024 190 L CA -0.375 54.445 54.840 -0.033 0.000 0.810 190 L CB 1.620 43.664 42.059 -0.025 0.000 1.240 190 L HN 0.545 nan 8.230 nan 0.000 0.427 191 W N 2.198 123.452 121.300 -0.077 0.000 2.338 191 W HA 0.455 5.115 4.660 0.000 0.000 0.315 191 W C 0.484 177.057 176.519 0.089 0.000 1.005 191 W CA -0.610 56.661 57.345 -0.123 0.000 1.380 191 W CB 1.690 30.894 29.460 -0.427 0.000 1.235 191 W HN 0.460 nan 8.180 nan 0.000 0.409 192 G N 2.535 111.498 108.800 0.271 0.000 2.448 192 G HA2 0.281 4.242 3.960 0.000 0.000 0.309 192 G HA3 0.281 4.242 3.960 0.000 0.000 0.309 192 G C -0.183 174.897 174.900 0.300 0.000 1.027 192 G CA -0.352 44.886 45.100 0.231 0.000 1.104 192 G HN 0.598 nan 8.290 nan 0.000 0.428 193 C N 3.162 122.663 119.300 0.336 0.000 2.676 193 C HA 0.232 4.692 4.460 0.000 0.000 0.416 193 C C 0.904 175.906 174.990 0.020 0.000 1.299 193 C CA -0.451 58.647 59.018 0.133 0.000 2.048 193 C CB 0.180 28.036 27.740 0.193 0.000 2.713 193 C HN 0.811 nan 8.230 nan 0.000 0.624 194 D N 2.919 123.273 120.400 -0.077 0.000 2.417 194 D HA 0.010 4.650 4.640 0.000 0.000 0.250 194 D C 0.802 177.191 176.300 0.147 0.000 1.166 194 D CA 0.134 54.166 54.000 0.053 0.000 0.881 194 D CB 1.118 41.997 40.800 0.132 0.000 1.164 194 D HN 0.384 nan 8.370 nan 0.000 0.467 195 V N 4.083 124.121 119.914 0.207 0.000 2.913 195 V HA 0.005 4.125 4.120 0.000 0.000 0.260 195 V C 1.783 178.031 176.094 0.257 0.000 1.098 195 V CA 2.199 64.632 62.300 0.221 0.000 1.121 195 V CB -0.540 31.422 31.823 0.231 0.000 0.714 195 V HN 0.771 nan 8.190 nan 0.000 0.487 196 G N -0.744 108.232 108.800 0.293 0.000 2.396 196 G HA2 -0.137 3.824 3.960 0.000 0.000 0.214 196 G HA3 -0.137 3.824 3.960 0.000 0.000 0.214 196 G C 1.576 176.594 174.900 0.195 0.000 1.166 196 G CA 1.058 46.286 45.100 0.214 0.000 0.793 196 G HN 0.410 nan 8.290 nan 0.000 0.533 197 V N 1.774 121.793 119.914 0.175 0.000 2.295 197 V HA -0.129 3.991 4.120 0.000 0.000 0.246 197 V C 3.354 179.554 176.094 0.177 0.000 1.049 197 V CA 2.001 64.386 62.300 0.143 0.000 1.024 197 V CB -0.984 30.901 31.823 0.104 0.000 0.648 197 V HN 0.449 nan 8.190 nan 0.000 0.447 198 A N -0.185 122.739 122.820 0.173 0.000 1.917 198 A HA -0.201 4.119 4.320 0.000 0.000 0.219 198 A C 2.395 180.093 177.584 0.189 0.000 1.182 198 A CA 2.370 54.510 52.037 0.171 0.000 0.633 198 A CB -0.774 18.299 19.000 0.121 0.000 0.819 198 A HN 0.351 nan 8.150 nan 0.000 0.448 199 V N -1.305 118.725 119.914 0.194 0.000 2.453 199 V HA -0.265 3.855 4.120 0.000 0.000 0.247 199 V C 2.606 178.880 176.094 0.301 0.000 1.048 199 V CA 1.908 64.323 62.300 0.191 0.000 1.049 199 V CB -0.839 31.081 31.823 0.162 0.000 0.672 199 V HN 0.727 nan 8.190 nan 0.000 0.457 200 C N 0.037 119.521 119.300 0.307 0.000 2.466 200 C HA 0.019 4.480 4.460 0.000 0.000 0.278 200 C C 3.068 178.163 174.990 0.175 0.000 1.288 200 C CA 0.694 59.863 59.018 0.252 0.000 1.722 200 C CB -1.133 26.678 27.740 0.118 0.000 2.017 200 C HN 0.616 nan 8.230 nan 0.000 0.488 201 A N 0.552 123.511 122.820 0.231 0.000 1.930 201 A HA 0.111 4.431 4.320 0.000 0.000 0.217 201 A C 2.337 180.191 177.584 0.451 0.000 1.175 201 A CA 1.910 54.137 52.037 0.316 0.000 0.627 201 A CB -0.829 18.466 19.000 0.492 0.000 0.815 201 A HN 0.548 nan 8.150 nan 0.000 0.443 202 A N 0.220 123.356 122.820 0.526 0.000 1.865 202 A HA 0.062 4.382 4.320 0.000 0.000 0.217 202 A C 2.551 180.341 177.584 0.344 0.000 1.191 202 A CA 2.461 54.834 52.037 0.560 0.000 0.623 202 A CB -1.254 17.928 19.000 0.303 0.000 0.826 202 A HN 1.175 nan 8.150 nan 0.000 0.444 203 A N -0.895 122.075 122.820 0.250 0.000 1.948 203 A HA -0.068 4.252 4.320 0.000 0.000 0.220 203 A C 2.220 179.844 177.584 0.067 0.000 1.177 203 A CA 2.160 54.319 52.037 0.202 0.000 0.636 203 A CB -0.859 18.350 19.000 0.347 0.000 0.815 203 A HN 0.491 nan 8.150 nan 0.000 0.449 204 V N -2.457 117.414 119.914 -0.072 0.000 2.535 204 V HA -0.043 4.077 4.120 0.000 0.000 0.246 204 V C 1.901 177.731 176.094 -0.439 0.000 1.045 204 V CA 1.478 63.575 62.300 -0.339 0.000 1.058 204 V CB -0.630 30.837 31.823 -0.593 0.000 0.689 204 V HN 0.533 nan 8.190 nan 0.000 0.461 205 F N -0.918 118.908 119.950 -0.206 0.000 2.717 205 F HA 0.227 4.754 4.527 0.000 0.000 0.297 205 F C 2.124 177.710 175.800 -0.358 0.000 1.113 205 F CA 0.194 57.898 58.000 -0.494 0.000 1.319 205 F CB -0.710 37.572 39.000 -1.196 0.000 1.097 205 F HN 0.210 nan 8.300 nan 0.000 0.595 206 H N 0.630 119.744 119.070 0.073 0.000 2.319 206 H HA -0.186 4.370 4.556 0.000 0.000 0.297 206 H C 2.142 177.592 175.328 0.203 0.000 1.097 206 H CA 2.495 58.706 56.048 0.272 0.000 1.285 206 H CB -0.110 29.807 29.762 0.258 0.000 1.368 206 H HN -0.041 nan 8.280 nan 0.000 0.495 207 N N 0.104 118.878 118.700 0.124 0.000 2.069 207 N HA -0.150 4.590 4.740 0.000 0.000 0.191 207 N C 2.057 177.596 175.510 0.049 0.000 1.031 207 N CA 1.379 54.475 53.050 0.077 0.000 0.852 207 N CB -0.465 38.096 38.487 0.123 0.000 1.018 207 N HN 0.458 nan 8.380 nan 0.000 0.423 208 I N 0.665 121.263 120.570 0.046 0.000 2.315 208 I HA -0.156 4.014 4.170 0.000 0.000 0.248 208 I C 1.752 177.886 176.117 0.029 0.000 1.117 208 I CA 1.144 62.466 61.300 0.038 0.000 1.404 208 I CB -0.401 37.632 38.000 0.054 0.000 1.071 208 I HN 0.084 nan 8.210 nan 0.000 0.419 209 C N -0.096 119.223 119.300 0.032 0.000 2.456 209 C HA -0.062 4.398 4.460 0.000 0.000 0.279 209 C C 2.470 177.503 174.990 0.071 0.000 1.427 209 C CA 0.415 59.472 59.018 0.065 0.000 1.778 209 C CB -1.734 26.098 27.740 0.153 0.000 1.842 209 C HN 0.669 nan 8.230 nan 0.000 0.531 210 Y N 1.994 122.219 120.300 -0.124 0.000 2.365 210 Y HA 0.020 4.571 4.550 0.000 0.000 0.293 210 Y C 2.237 178.109 175.900 -0.048 0.000 1.119 210 Y CA 1.339 59.357 58.100 -0.136 0.000 1.203 210 Y CB -0.295 37.989 38.460 -0.294 0.000 1.026 210 Y HN 0.039 nan 8.280 nan 0.000 0.549 211 K N 0.612 120.930 120.400 -0.136 0.000 2.026 211 K HA -0.128 4.192 4.320 0.000 0.000 0.208 211 K C 2.180 178.703 176.600 -0.128 0.000 1.048 211 K CA 1.514 57.697 56.287 -0.175 0.000 0.929 211 K CB -0.881 31.579 32.500 -0.068 0.000 0.713 211 K HN 0.403 nan 8.250 nan 0.000 0.439 212 L N 1.243 122.441 121.223 -0.042 0.000 2.043 212 L HA -0.230 4.110 4.340 0.000 0.000 0.212 212 L C 2.718 179.591 176.870 0.005 0.000 1.075 212 L CA 1.514 56.371 54.840 0.028 0.000 0.752 212 L CB -0.459 41.638 42.059 0.063 0.000 0.891 212 L HN 0.249 nan 8.230 nan 0.000 0.432 213 K N -0.188 120.182 120.400 -0.049 0.000 2.057 213 K HA -0.210 4.110 4.320 0.000 0.000 0.207 213 K C 2.110 178.654 176.600 -0.093 0.000 1.049 213 K CA 1.369 57.623 56.287 -0.056 0.000 0.931 213 K CB 0.025 32.505 32.500 -0.034 0.000 0.714 213 K HN 0.122 nan 8.250 nan 0.000 0.440 214 M N 0.929 120.409 119.600 -0.200 0.000 2.460 214 M HA -0.054 4.426 4.480 0.000 0.000 0.263 214 M C 1.496 177.790 176.300 -0.010 0.000 1.071 214 M CA 0.911 56.114 55.300 -0.162 0.000 1.096 214 M CB -0.041 32.391 32.600 -0.280 0.000 1.408 214 M HN 0.210 nan 8.290 nan 0.000 0.463 215 V N -3.378 116.572 119.914 0.060 0.000 3.006 215 V HA 0.520 4.640 4.120 0.000 0.000 0.357 215 V C 1.659 177.884 176.094 0.219 0.000 1.377 215 V CA 0.238 62.687 62.300 0.248 0.000 1.198 215 V CB -1.092 30.920 31.823 0.315 0.000 1.216 215 V HN 0.161 nan 8.190 nan 0.000 0.520 216 A N 2.380 125.247 122.820 0.079 0.000 2.015 216 A HA -0.112 4.208 4.320 0.000 0.000 0.219 216 A C 2.326 179.953 177.584 0.073 0.000 1.163 216 A CA 1.732 53.814 52.037 0.074 0.000 0.646 216 A CB -0.379 18.645 19.000 0.039 0.000 0.806 216 A HN 0.787 nan 8.150 nan 0.000 0.448 217 R N -1.665 118.769 120.500 -0.111 0.000 2.189 217 R HA -0.036 4.305 4.340 0.000 0.000 0.223 217 R C 1.147 177.330 176.300 -0.195 0.000 1.092 217 R CA 1.590 57.539 56.100 -0.251 0.000 0.989 217 R CB -0.556 29.453 30.300 -0.485 0.000 0.876 217 R HN 0.444 nan 8.270 nan 0.000 0.457 218 F N 1.097 121.141 119.950 0.157 0.000 2.530 218 F HA 0.337 4.864 4.527 0.000 0.000 0.292 218 F C 1.685 177.395 175.800 -0.149 0.000 1.109 218 F CA 0.719 58.773 58.000 0.090 0.000 1.450 218 F CB -0.222 38.825 39.000 0.078 0.000 1.114 218 F HN 0.361 nan 8.300 nan 0.000 0.560 219 G N 0.846 109.645 108.800 -0.002 0.000 2.693 219 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 219 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 219 G C -2.097 172.416 174.900 -0.645 0.000 1.354 219 G CA -0.342 44.467 45.100 -0.485 0.000 0.873 219 G HN 0.084 nan 8.290 nan 0.000 0.562 220 P HA 0.177 nan 4.420 nan 0.000 0.225 220 P C 0.980 177.983 177.300 -0.495 0.000 1.156 220 P CA 0.527 62.940 63.100 -1.145 0.000 0.787 220 P CB 0.127 30.757 31.700 -1.784 0.000 0.802 221 I N 0.285 120.698 120.570 -0.261 0.000 2.494 221 I HA 0.081 4.251 4.170 0.000 0.000 0.289 221 I C 1.194 177.311 176.117 0.001 0.000 1.106 221 I CA -0.171 61.101 61.300 -0.046 0.000 1.369 221 I CB 0.651 38.682 38.000 0.052 0.000 1.410 221 I HN -0.069 nan 8.210 nan 0.000 0.523 222 A N 6.112 128.962 122.820 0.050 0.000 2.379 222 A HA 0.161 4.481 4.320 0.000 0.000 0.236 222 A C 1.845 179.388 177.584 -0.069 0.000 1.272 222 A CA -0.130 51.992 52.037 0.142 0.000 0.886 222 A CB -0.139 19.118 19.000 0.428 0.000 0.962 222 A HN 0.621 nan 8.150 nan 0.000 0.504 223 V N 0.251 119.938 119.914 -0.377 0.000 2.250 223 V HA -0.293 3.828 4.120 0.000 0.000 0.253 223 V C 2.423 178.436 176.094 -0.134 0.000 1.065 223 V CA 2.426 64.362 62.300 -0.607 0.000 1.039 223 V CB -0.820 30.755 31.823 -0.414 0.000 0.647 223 V HN 0.624 nan 8.190 nan 0.000 0.446 224 G N -0.993 107.789 108.800 -0.031 0.000 3.314 224 G HA2 0.227 4.187 3.960 0.000 0.000 0.238 224 G HA3 0.227 4.187 3.960 0.000 0.000 0.238 224 G C 0.274 175.206 174.900 0.052 0.000 1.184 224 G CA 0.021 45.141 45.100 0.034 0.000 0.806 224 G HN 0.272 nan 8.290 nan 0.000 0.536 225 V N 0.575 120.537 119.914 0.080 0.000 2.963 225 V HA 0.225 4.346 4.120 0.000 0.000 0.306 225 V C -0.523 175.593 176.094 0.037 0.000 1.077 225 V CA -0.049 62.283 62.300 0.054 0.000 1.124 225 V CB 1.738 33.603 31.823 0.070 0.000 0.987 225 V HN 0.258 nan 8.190 nan 0.000 0.487 226 D N 4.964 125.368 120.400 0.007 0.000 2.469 226 D HA 0.285 4.926 4.640 0.000 0.000 0.251 226 D C 0.371 176.670 176.300 -0.001 0.000 1.173 226 D CA -0.466 53.536 54.000 0.004 0.000 0.882 226 D CB 1.254 42.057 40.800 0.005 0.000 1.129 226 D HN 0.395 nan 8.370 nan 0.000 0.549 227 M N 2.211 121.811 119.600 -0.000 0.000 2.633 227 M HA 0.014 4.494 4.480 0.000 0.000 0.226 227 M C 1.243 177.562 176.300 0.031 0.000 1.137 227 M CA 0.349 55.664 55.300 0.025 0.000 1.020 227 M CB -0.318 32.292 32.600 0.017 0.000 1.675 227 M HN 0.284 nan 8.290 nan 0.000 0.500 228 T N -0.677 113.886 114.554 0.016 0.000 2.975 228 T HA 0.095 4.445 4.350 0.000 0.000 0.257 228 T C 1.035 175.744 174.700 0.014 0.000 1.003 228 T CA 0.278 62.389 62.100 0.017 0.000 0.932 228 T CB 0.369 69.244 68.868 0.011 0.000 1.087 228 T HN 0.516 nan 8.240 nan 0.000 0.512 229 S N 0.282 115.987 115.700 0.008 0.000 2.566 229 S HA 0.407 4.877 4.470 0.000 0.000 0.277 229 S C 1.281 175.880 174.600 -0.001 0.000 1.150 229 S CA -0.570 57.631 58.200 0.001 0.000 1.032 229 S CB 0.733 63.930 63.200 -0.006 0.000 1.157 229 S HN 0.289 nan 8.310 nan 0.000 0.507 230 R N 0.159 120.651 120.500 -0.013 0.000 2.189 230 R HA -0.029 4.311 4.340 0.000 0.000 0.218 230 R C 1.062 177.329 176.300 -0.055 0.000 1.074 230 R CA 1.235 57.324 56.100 -0.019 0.000 0.991 230 R CB -0.730 29.560 30.300 -0.017 0.000 0.883 230 R HN 0.662 nan 8.270 nan 0.000 0.457 231 D N 0.225 120.579 120.400 -0.077 0.000 2.200 231 D HA -0.220 4.420 4.640 0.000 0.000 0.192 231 D C 1.796 178.001 176.300 -0.159 0.000 1.008 231 D CA 1.703 55.626 54.000 -0.129 0.000 0.872 231 D CB -0.293 40.448 40.800 -0.098 0.000 0.923 231 D HN 0.122 nan 8.370 nan 0.000 0.447 232 V N 1.614 121.464 119.914 -0.107 0.000 2.231 232 V HA -0.269 3.851 4.120 0.000 0.000 0.248 232 V C 2.100 178.055 176.094 -0.232 0.000 1.054 232 V CA 2.090 64.301 62.300 -0.149 0.000 1.015 232 V CB -0.482 31.355 31.823 0.023 0.000 0.638 232 V HN 0.191 nan 8.190 nan 0.000 0.444 233 D N -0.091 120.255 120.400 -0.091 0.000 2.123 233 D HA -0.145 4.495 4.640 0.000 0.000 0.196 233 D C 2.194 178.413 176.300 -0.136 0.000 0.992 233 D CA 1.733 55.702 54.000 -0.052 0.000 0.833 233 D CB -0.075 40.769 40.800 0.073 0.000 0.954 233 D HN 0.359 nan 8.370 nan 0.000 0.455 234 V N 2.629 122.459 119.914 -0.140 0.000 2.295 234 V HA -0.233 3.888 4.120 0.000 0.000 0.246 234 V C 2.644 178.630 176.094 -0.180 0.000 1.049 234 V CA 1.536 63.749 62.300 -0.144 0.000 1.024 234 V CB -0.643 31.043 31.823 -0.228 0.000 0.648 234 V HN 0.288 nan 8.190 nan 0.000 0.447 235 I N -1.452 118.939 120.570 -0.298 0.000 2.286 235 I HA -0.204 3.967 4.170 0.000 0.000 0.248 235 I C 2.296 178.122 176.117 -0.484 0.000 1.115 235 I CA 2.014 63.051 61.300 -0.439 0.000 1.392 235 I CB -0.363 37.119 38.000 -0.864 0.000 1.065 235 I HN 0.236 nan 8.210 nan 0.000 0.418 236 I N 1.287 121.502 120.570 -0.591 0.000 2.876 236 I HA -0.107 4.063 4.170 0.000 0.000 0.264 236 I C 1.850 177.664 176.117 -0.506 0.000 1.204 236 I CA 0.956 61.793 61.300 -0.772 0.000 1.485 236 I CB -0.184 37.048 38.000 -1.280 0.000 1.103 236 I HN 0.288 nan 8.210 nan 0.000 0.446 237 N N 0.142 118.667 118.700 -0.291 0.000 2.333 237 N HA -0.107 4.633 4.740 0.000 0.000 0.178 237 N C 1.654 177.146 175.510 -0.030 0.000 1.018 237 N CA 0.490 53.478 53.050 -0.104 0.000 0.882 237 N CB -0.026 38.450 38.487 -0.018 0.000 0.984 237 N HN 0.291 nan 8.380 nan 0.000 0.434 238 N N 0.810 119.498 118.700 -0.020 0.000 2.309 238 N HA -0.063 4.677 4.740 0.000 0.000 0.182 238 N C 1.503 177.060 175.510 0.078 0.000 1.018 238 N CA 0.532 53.619 53.050 0.062 0.000 0.876 238 N CB 0.188 38.757 38.487 0.136 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.434 239 L N 0.274 121.522 121.223 0.041 0.000 2.049 239 L HA -0.081 4.259 4.340 0.000 0.000 0.203 239 L C 2.420 179.467 176.870 0.294 0.000 1.074 239 L CA 1.432 56.361 54.840 0.149 0.000 0.749 239 L CB -0.511 41.497 42.059 -0.085 0.000 0.907 239 L HN 0.276 nan 8.230 nan 0.000 0.439 240 T N -3.727 110.938 114.554 0.186 0.000 3.118 240 T HA -0.067 4.283 4.350 0.000 0.000 0.260 240 T C 1.830 176.614 174.700 0.139 0.000 1.139 240 T CA 0.787 63.045 62.100 0.262 0.000 1.085 240 T CB -0.303 68.660 68.868 0.158 0.000 0.934 240 T HN 0.392 nan 8.240 nan 0.000 0.518 241 S N 1.636 117.393 115.700 0.096 0.000 2.428 241 S HA 0.056 4.527 4.470 0.000 0.000 0.230 241 S C 1.793 176.422 174.600 0.047 0.000 1.014 241 S CA 0.049 58.288 58.200 0.064 0.000 0.957 241 S CB -0.124 63.108 63.200 0.054 0.000 0.784 241 S HN 0.372 nan 8.310 nan 0.000 0.499 242 K N 1.279 121.709 120.400 0.050 0.000 2.367 242 K HA 0.588 4.908 4.320 0.000 0.000 0.195 242 K C 0.463 177.056 176.600 -0.012 0.000 1.060 242 K CA 0.620 56.919 56.287 0.021 0.000 1.022 242 K CB 0.711 33.228 32.500 0.028 0.000 0.894 242 K HN 0.465 nan 8.250 nan 0.000 0.540 243 A N 0.524 123.320 122.820 -0.040 0.000 2.610 243 A HA 0.445 4.766 4.320 0.000 0.000 0.291 243 A C -0.045 177.388 177.584 -0.252 0.000 1.086 243 A CA -0.231 51.712 52.037 -0.157 0.000 0.677 243 A CB 0.945 19.803 19.000 -0.236 0.000 1.278 243 A HN 0.012 nan 8.150 nan 0.000 0.414 244 S N -0.495 115.041 115.700 -0.274 0.000 2.559 244 S HA 0.283 4.753 4.470 0.000 0.000 0.226 244 S C -0.405 173.979 174.600 -0.361 0.000 1.000 244 S CA -0.018 58.060 58.200 -0.204 0.000 0.948 244 S CB -0.023 63.153 63.200 -0.040 0.000 0.870 244 S HN 0.583 nan 8.310 nan 0.000 0.497 245 D N 0.804 120.840 120.400 -0.607 0.000 2.350 245 D HA 0.610 5.250 4.640 0.000 0.000 0.245 245 D C -1.292 174.531 176.300 -0.795 0.000 1.036 245 D CA -0.155 53.573 54.000 -0.453 0.000 0.848 245 D CB 1.584 42.267 40.800 -0.196 0.000 1.307 245 D HN 0.194 nan 8.370 nan 0.000 0.469 246 F N 0.322 120.296 119.950 0.041 0.000 2.613 246 F HA 0.401 4.928 4.527 0.000 0.000 0.310 246 F C -0.354 175.479 175.800 0.054 0.000 1.085 246 F CA -0.916 57.106 58.000 0.037 0.000 0.945 246 F CB 1.992 40.980 39.000 -0.020 0.000 1.298 246 F HN -0.025 nan 8.300 nan 0.000 0.455 247 L N 2.551 123.938 121.223 0.274 0.000 2.305 247 L HA 0.564 4.904 4.340 0.000 0.000 0.284 247 L C -1.467 175.468 176.870 0.109 0.000 1.013 247 L CA -0.397 54.573 54.840 0.217 0.000 0.819 247 L CB 1.236 43.473 42.059 0.297 0.000 1.227 247 L HN 0.719 nan 8.230 nan 0.000 0.417 248 C N 5.836 125.171 119.300 0.059 0.000 2.322 248 C HA 0.602 5.062 4.460 0.000 0.000 0.324 248 C C 0.123 175.114 174.990 0.003 0.000 1.249 248 C CA -0.696 58.307 59.018 -0.026 0.000 1.453 248 C CB 0.949 28.680 27.740 -0.015 0.000 2.145 248 C HN 0.616 nan 8.230 nan 0.000 0.466 249 L N 2.257 123.470 121.223 -0.017 0.000 2.323 249 L HA 0.582 4.922 4.340 0.000 0.000 0.265 249 L C -0.795 176.014 176.870 -0.102 0.000 1.012 249 L CA -0.394 54.397 54.840 -0.082 0.000 0.820 249 L CB 1.808 43.755 42.059 -0.187 0.000 1.334 249 L HN 0.452 nan 8.230 nan 0.000 0.427 250 D N 0.786 121.094 120.400 -0.153 0.000 2.461 250 D HA 0.299 4.939 4.640 0.000 0.000 0.240 250 D C -1.113 175.132 176.300 -0.092 0.000 1.094 250 D CA -0.110 53.853 54.000 -0.061 0.000 0.868 250 D CB 0.749 41.535 40.800 -0.024 0.000 1.062 250 D HN 0.116 nan 8.370 nan 0.000 0.530 251 Y N 0.837 121.208 120.300 0.119 0.000 2.336 251 Y HA 0.280 4.831 4.550 0.000 0.000 0.335 251 Y C 1.116 177.119 175.900 0.173 0.000 1.046 251 Y CA -0.090 58.129 58.100 0.197 0.000 1.198 251 Y CB 1.340 40.011 38.460 0.351 0.000 1.182 251 Y HN 0.095 nan 8.280 nan 0.000 0.502 252 S N 2.574 118.447 115.700 0.289 0.000 2.565 252 S HA 0.314 4.784 4.470 0.000 0.000 0.290 252 S C -0.219 174.504 174.600 0.205 0.000 1.150 252 S CA -0.899 57.416 58.200 0.192 0.000 1.058 252 S CB 0.345 63.610 63.200 0.108 0.000 1.032 252 S HN 0.720 nan 8.310 nan 0.000 0.510 253 K N 1.894 122.388 120.400 0.157 0.000 3.071 253 K HA -0.195 4.126 4.320 0.000 0.000 0.262 253 K C 0.630 177.307 176.600 0.128 0.000 0.977 253 K CA 0.672 57.024 56.287 0.107 0.000 0.721 253 K CB -1.056 31.465 32.500 0.036 0.000 1.293 253 K HN 0.743 nan 8.250 nan 0.000 0.475 254 W N 1.690 123.000 121.300 0.018 0.000 2.352 254 W HA -0.196 4.464 4.660 0.001 0.000 0.322 254 W C 1.360 177.851 176.519 -0.046 0.000 1.208 254 W CA 2.045 59.382 57.345 -0.013 0.000 1.286 254 W CB -0.244 29.215 29.460 -0.002 0.000 1.167 254 W HN 0.254 nan 8.180 nan 0.000 0.469 255 D N 0.121 120.732 120.400 0.351 0.000 2.149 255 D HA -0.190 4.450 4.640 0.000 0.000 0.198 255 D C 2.296 178.582 176.300 -0.023 0.000 0.990 255 D CA 2.370 56.502 54.000 0.220 0.000 0.839 255 D CB -0.694 40.254 40.800 0.245 0.000 0.948 255 D HN 0.231 nan 8.370 nan 0.000 0.460 256 S N -0.330 115.249 115.700 -0.202 0.000 2.522 256 S HA -0.061 4.409 4.470 0.000 0.000 0.227 256 S C 1.602 175.867 174.600 -0.558 0.000 0.986 256 S CA 1.259 58.975 58.200 -0.807 0.000 0.929 256 S CB -0.175 62.610 63.200 -0.691 0.000 0.769 256 S HN 0.262 nan 8.310 nan 0.000 0.529 257 T N -1.824 112.551 114.554 -0.299 0.000 3.170 257 T HA 0.442 4.792 4.350 0.000 0.000 0.288 257 T C 0.054 174.611 174.700 -0.239 0.000 0.992 257 T CA -0.597 61.365 62.100 -0.229 0.000 0.909 257 T CB -0.232 68.535 68.868 -0.168 0.000 1.133 257 T HN 0.240 nan 8.240 nan 0.000 0.530 258 M N 3.742 123.177 119.600 -0.276 0.000 2.246 258 M HA 0.375 4.855 4.480 0.000 0.000 0.350 258 M C -0.275 175.927 176.300 -0.164 0.000 1.406 258 M CA -0.397 54.720 55.300 -0.305 0.000 1.089 258 M CB 0.041 32.466 32.600 -0.291 0.000 1.782 258 M HN 0.144 nan 8.290 nan 0.000 0.457 259 S N 8.267 123.876 115.700 -0.151 0.000 2.531 259 S HA 0.194 4.664 4.470 0.000 0.000 0.279 259 S C -1.759 172.812 174.600 -0.048 0.000 1.305 259 S CA -1.034 57.122 58.200 -0.073 0.000 1.058 259 S CB 0.367 63.530 63.200 -0.061 0.000 0.899 259 S HN 0.592 nan 8.310 nan 0.000 0.493 260 P HA -0.187 nan 4.420 nan 0.000 0.218 260 P C 1.698 178.980 177.300 -0.031 0.000 1.154 260 P CA 1.324 64.418 63.100 -0.011 0.000 0.872 260 P CB -0.362 31.350 31.700 0.021 0.000 0.790 261 C N -3.016 116.270 119.300 -0.023 0.000 2.419 261 C HA -0.013 4.447 4.460 0.000 0.000 0.283 261 C C 2.489 177.453 174.990 -0.043 0.000 1.373 261 C CA 0.207 59.209 59.018 -0.028 0.000 1.781 261 C CB -1.871 25.860 27.740 -0.014 0.000 1.886 261 C HN 0.071 nan 8.230 nan 0.000 0.520 262 V N 1.389 121.268 119.914 -0.059 0.000 2.407 262 V HA -0.102 4.018 4.120 0.000 0.000 0.245 262 V C 2.791 178.855 176.094 -0.050 0.000 1.041 262 V CA 1.896 64.152 62.300 -0.074 0.000 1.040 262 V CB -0.680 31.076 31.823 -0.112 0.000 0.671 262 V HN 0.490 nan 8.190 nan 0.000 0.455 263 V N 0.282 120.172 119.914 -0.040 0.000 2.343 263 V HA -0.255 3.865 4.120 0.000 0.000 0.247 263 V C 2.588 178.673 176.094 -0.016 0.000 1.051 263 V CA 2.046 64.335 62.300 -0.018 0.000 1.036 263 V CB -0.898 30.921 31.823 -0.008 0.000 0.654 263 V HN 0.432 nan 8.190 nan 0.000 0.451 264 R N -0.402 120.084 120.500 -0.024 0.000 2.091 264 R HA -0.159 4.181 4.340 0.000 0.000 0.238 264 R C 2.275 178.563 176.300 -0.021 0.000 1.136 264 R CA 1.648 57.735 56.100 -0.022 0.000 0.959 264 R CB -0.607 29.674 30.300 -0.031 0.000 0.856 264 R HN 0.398 nan 8.270 nan 0.000 0.437 265 L N 0.691 121.895 121.223 -0.031 0.000 2.017 265 L HA -0.092 4.248 4.340 0.000 0.000 0.208 265 L C 2.201 179.046 176.870 -0.042 0.000 1.073 265 L CA 2.058 56.876 54.840 -0.038 0.000 0.745 265 L CB -0.757 41.272 42.059 -0.051 0.000 0.894 265 L HN 0.148 nan 8.230 nan 0.000 0.432 266 A N -0.515 122.280 122.820 -0.042 0.000 1.933 266 A HA -0.184 4.136 4.320 0.000 0.000 0.218 266 A C 2.274 179.830 177.584 -0.047 0.000 1.175 266 A CA 2.121 54.130 52.037 -0.048 0.000 0.628 266 A CB -0.857 18.127 19.000 -0.027 0.000 0.814 266 A HN 0.534 nan 8.150 nan 0.000 0.444 267 I N -0.277 120.278 120.570 -0.025 0.000 2.233 267 I HA -0.198 3.972 4.170 0.000 0.000 0.243 267 I C 1.862 178.012 176.117 0.055 0.000 1.093 267 I CA 1.310 62.615 61.300 0.009 0.000 1.380 267 I CB -0.355 37.669 38.000 0.040 0.000 1.067 267 I HN 0.210 nan 8.210 nan 0.000 0.413 268 D N 0.947 121.361 120.400 0.023 0.000 2.133 268 D HA -0.187 4.453 4.640 0.000 0.000 0.195 268 D C 2.221 178.530 176.300 0.015 0.000 0.997 268 D CA 1.527 55.538 54.000 0.018 0.000 0.840 268 D CB -0.218 40.579 40.800 -0.004 0.000 0.947 268 D HN 0.347 nan 8.370 nan 0.000 0.452 269 I N 0.412 120.977 120.570 -0.008 0.000 2.163 269 I HA -0.211 3.959 4.170 0.000 0.000 0.240 269 I C 2.608 178.732 176.117 0.011 0.000 1.081 269 I CA 0.574 61.861 61.300 -0.022 0.000 1.353 269 I CB -0.148 37.808 38.000 -0.074 0.000 1.054 269 I HN -0.005 nan 8.210 nan 0.000 0.407 270 L N 0.544 121.780 121.223 0.021 0.000 2.042 270 L HA -0.237 4.104 4.340 0.000 0.000 0.210 270 L C 2.757 179.773 176.870 0.244 0.000 1.076 270 L CA 1.665 56.551 54.840 0.077 0.000 0.749 270 L CB -0.494 41.507 42.059 -0.097 0.000 0.893 270 L HN 0.284 nan 8.230 nan 0.000 0.432 271 A N -0.859 122.122 122.820 0.268 0.000 2.015 271 A HA -0.272 4.049 4.320 0.000 0.000 0.219 271 A C 1.823 179.430 177.584 0.038 0.000 1.163 271 A CA 1.752 53.880 52.037 0.151 0.000 0.646 271 A CB -0.564 18.494 19.000 0.096 0.000 0.806 271 A HN 0.446 nan 8.150 nan 0.000 0.448 272 D N -1.188 119.235 120.400 0.038 0.000 2.311 272 D HA -0.121 4.519 4.640 0.000 0.000 0.212 272 D C 1.285 177.589 176.300 0.006 0.000 0.972 272 D CA 1.381 55.387 54.000 0.010 0.000 0.887 272 D CB -0.205 40.600 40.800 0.008 0.000 0.915 272 D HN 0.444 nan 8.370 nan 0.000 0.497 273 C N -0.089 119.222 119.300 0.018 0.000 2.791 273 C HA 0.319 4.779 4.460 0.000 0.000 0.270 273 C C 0.763 175.751 174.990 -0.004 0.000 1.257 273 C CA -0.866 58.158 59.018 0.010 0.000 1.699 273 C CB -1.255 26.497 27.740 0.021 0.000 1.904 273 C HN 0.379 nan 8.230 nan 0.000 0.603 274 C N 1.095 120.381 119.300 -0.023 0.000 2.335 274 C HA 0.384 4.844 4.460 0.000 0.000 0.363 274 C C 0.572 175.526 174.990 -0.060 0.000 1.198 274 C CA -0.759 58.223 59.018 -0.059 0.000 2.279 274 C CB 0.322 27.978 27.740 -0.139 0.000 2.334 274 C HN 0.552 nan 8.230 nan 0.000 0.559 275 E N 0.730 120.892 120.200 -0.063 0.000 2.417 275 E HA -0.021 4.329 4.350 0.000 0.000 0.261 275 E C -0.414 176.144 176.600 -0.071 0.000 1.000 275 E CA 0.123 56.491 56.400 -0.054 0.000 0.919 275 E CB 0.426 30.099 29.700 -0.044 0.000 0.955 275 E HN 0.477 nan 8.360 nan 0.000 0.455 276 Q N 3.363 123.128 119.800 -0.058 0.000 2.780 276 Q HA 0.088 4.428 4.340 0.000 0.000 0.234 276 Q C -0.681 175.277 176.000 -0.069 0.000 1.355 276 Q CA 0.203 55.968 55.803 -0.063 0.000 0.919 276 Q CB 0.135 28.845 28.738 -0.047 0.000 1.645 276 Q HN 0.551 nan 8.270 nan 0.000 0.568 277 T N -2.854 111.646 114.554 -0.090 0.000 2.919 277 T HA 0.366 4.716 4.350 0.000 0.000 0.282 277 T C 0.822 175.452 174.700 -0.118 0.000 1.020 277 T CA -0.889 61.151 62.100 -0.100 0.000 0.994 277 T CB 1.012 69.812 68.868 -0.115 0.000 1.180 277 T HN 0.182 nan 8.240 nan 0.000 0.566 278 E N -0.176 119.946 120.200 -0.130 0.000 2.216 278 E HA 0.053 4.403 4.350 0.000 0.000 0.192 278 E C 1.933 178.420 176.600 -0.187 0.000 0.988 278 E CA 0.270 56.584 56.400 -0.143 0.000 0.834 278 E CB -0.233 29.381 29.700 -0.142 0.000 0.772 278 E HN 0.510 nan 8.360 nan 0.000 0.479 279 L N 0.829 121.915 121.223 -0.229 0.000 2.056 279 L HA -0.150 4.190 4.340 0.000 0.000 0.207 279 L C 2.165 178.890 176.870 -0.242 0.000 1.078 279 L CA 1.316 55.980 54.840 -0.294 0.000 0.749 279 L CB -0.262 41.588 42.059 -0.348 0.000 0.901 279 L HN 0.136 nan 8.230 nan 0.000 0.433 280 T N -0.781 113.645 114.554 -0.213 0.000 2.812 280 T HA -0.212 4.138 4.350 0.000 0.000 0.264 280 T C 1.822 176.415 174.700 -0.180 0.000 1.042 280 T CA 1.391 63.353 62.100 -0.229 0.000 1.140 280 T CB -0.000 68.745 68.868 -0.204 0.000 0.870 280 T HN 0.249 nan 8.240 nan 0.000 0.445 281 K N 0.921 121.237 120.400 -0.140 0.000 2.032 281 K HA -0.139 4.181 4.320 0.000 0.000 0.209 281 K C 2.619 179.160 176.600 -0.099 0.000 1.048 281 K CA 1.695 57.919 56.287 -0.104 0.000 0.927 281 K CB -0.383 32.062 32.500 -0.090 0.000 0.712 281 K HN 0.205 nan 8.250 nan 0.000 0.441 282 S N 0.077 115.705 115.700 -0.120 0.000 2.365 282 S HA -0.157 4.313 4.470 0.000 0.000 0.221 282 S C 1.978 176.522 174.600 -0.094 0.000 1.037 282 S CA 1.748 59.882 58.200 -0.111 0.000 1.060 282 S CB -0.501 62.613 63.200 -0.143 0.000 0.974 282 S HN 0.247 nan 8.310 nan 0.000 0.427 283 V N 1.562 121.409 119.914 -0.112 0.000 2.250 283 V HA -0.209 3.911 4.120 0.000 0.000 0.250 283 V C 2.539 178.610 176.094 -0.037 0.000 1.060 283 V CA 2.209 64.463 62.300 -0.078 0.000 1.030 283 V CB -0.866 30.878 31.823 -0.132 0.000 0.643 283 V HN 0.484 nan 8.190 nan 0.000 0.445 284 V N -0.870 119.017 119.914 -0.045 0.000 2.343 284 V HA -0.244 3.876 4.120 0.000 0.000 0.247 284 V C 2.321 178.407 176.094 -0.013 0.000 1.051 284 V CA 1.823 64.126 62.300 0.005 0.000 1.036 284 V CB -0.576 31.241 31.823 -0.010 0.000 0.654 284 V HN 0.399 nan 8.190 nan 0.000 0.451 285 L N 0.605 121.809 121.223 -0.032 0.000 2.131 285 L HA -0.140 4.200 4.340 0.000 0.000 0.210 285 L C 2.789 179.645 176.870 -0.024 0.000 1.092 285 L CA 2.600 57.427 54.840 -0.023 0.000 0.759 285 L CB -1.225 40.819 42.059 -0.024 0.000 0.903 285 L HN 0.673 nan 8.230 nan 0.000 0.435 286 T N -3.440 111.080 114.554 -0.055 0.000 2.809 286 T HA -0.107 4.244 4.350 0.000 0.000 0.260 286 T C 1.961 176.482 174.700 -0.298 0.000 1.039 286 T CA 0.853 62.894 62.100 -0.099 0.000 1.141 286 T CB -0.489 68.320 68.868 -0.097 0.000 0.869 286 T HN 0.238 nan 8.240 nan 0.000 0.437 287 L N 0.247 121.299 121.223 -0.285 0.000 2.141 287 L HA 0.067 4.407 4.340 0.000 0.000 0.209 287 L C 2.848 179.667 176.870 -0.084 0.000 1.094 287 L CA 1.330 55.964 54.840 -0.344 0.000 0.763 287 L CB -0.463 41.561 42.059 -0.057 0.000 0.908 287 L HN 0.284 nan 8.230 nan 0.000 0.437 288 K N -0.005 120.376 120.400 -0.031 0.000 2.366 288 K HA -0.011 4.309 4.320 0.000 0.000 0.198 288 K C 1.064 177.659 176.600 -0.008 0.000 1.044 288 K CA 0.224 56.509 56.287 -0.004 0.000 0.973 288 K CB 0.136 32.629 32.500 -0.012 0.000 0.767 288 K HN 0.304 nan 8.250 nan 0.000 0.475 289 S N 0.111 115.843 115.700 0.053 0.000 2.601 289 S HA 0.110 4.580 4.470 0.000 0.000 0.271 289 S C -0.305 174.408 174.600 0.188 0.000 1.305 289 S CA -0.771 57.479 58.200 0.083 0.000 1.022 289 S CB 0.446 63.741 63.200 0.158 0.000 0.940 289 S HN 0.188 nan 8.310 nan 0.000 0.525 290 H N 2.568 121.745 119.070 0.179 0.000 3.187 290 H HA 0.187 4.743 4.556 0.000 0.000 0.286 290 H C -2.070 173.317 175.328 0.099 0.000 0.944 290 H CA -0.381 55.740 56.048 0.121 0.000 1.429 290 H CB -0.332 29.470 29.762 0.067 0.000 1.483 290 H HN 0.501 nan 8.280 nan 0.000 0.555 291 P HA -0.024 nan 4.420 nan 0.000 0.267 291 P C -0.399 176.956 177.300 0.091 0.000 1.200 291 P CA 0.441 63.459 63.100 -0.136 0.000 0.772 291 P CB 0.697 32.199 31.700 -0.330 0.000 0.855 292 M N 1.135 120.844 119.600 0.181 0.000 2.572 292 M HA 0.476 4.957 4.480 0.000 0.000 0.299 292 M C -0.605 175.838 176.300 0.238 0.000 1.205 292 M CA -0.251 55.143 55.300 0.158 0.000 0.876 292 M CB 2.686 35.330 32.600 0.073 0.000 1.728 292 M HN 0.222 nan 8.290 nan 0.000 0.458 293 T N 1.032 115.631 114.554 0.076 0.000 2.909 293 T HA 0.628 4.979 4.350 0.000 0.000 0.299 293 T C -0.554 174.094 174.700 -0.086 0.000 1.073 293 T CA -0.705 61.377 62.100 -0.030 0.000 0.999 293 T CB 1.451 70.126 68.868 -0.322 0.000 1.098 293 T HN 0.503 nan 8.240 nan 0.000 0.477 294 I N 2.809 123.321 120.570 -0.097 0.000 2.307 294 I HA 0.313 4.483 4.170 0.000 0.000 0.287 294 I C -0.457 175.578 176.117 -0.138 0.000 1.054 294 I CA -0.610 60.630 61.300 -0.100 0.000 1.218 294 I CB 0.835 38.781 38.000 -0.089 0.000 1.398 294 I HN 0.367 nan 8.210 nan 0.000 0.475 295 L N 6.722 127.852 121.223 -0.155 0.000 2.283 295 L HA 0.288 4.628 4.340 0.000 0.000 0.281 295 L C -0.362 176.409 176.870 -0.166 0.000 1.033 295 L CA -0.215 54.515 54.840 -0.184 0.000 0.848 295 L CB 0.578 42.497 42.059 -0.232 0.000 1.226 295 L HN 0.690 nan 8.230 nan 0.000 0.429 296 D N 5.108 125.431 120.400 -0.128 0.000 3.359 296 D HA -0.232 4.408 4.640 0.000 0.000 0.212 296 D C 1.026 177.276 176.300 -0.084 0.000 1.160 296 D CA 1.042 54.981 54.000 -0.101 0.000 1.008 296 D CB 0.169 40.900 40.800 -0.116 0.000 0.809 296 D HN 1.020 nan 8.370 nan 0.000 0.387 297 A N 2.494 125.287 122.820 -0.045 0.000 3.132 297 A HA -0.279 4.041 4.320 0.000 0.000 0.266 297 A C 0.579 178.156 177.584 -0.010 0.000 1.216 297 A CA 1.780 53.808 52.037 -0.014 0.000 0.985 297 A CB -1.772 17.229 19.000 0.002 0.000 1.102 297 A HN 0.561 nan 8.150 nan 0.000 0.833 298 M N -0.825 118.749 119.600 -0.043 0.000 2.263 298 M HA 0.587 5.068 4.480 0.000 0.000 0.295 298 M C -0.815 175.471 176.300 -0.024 0.000 1.028 298 M CA -0.598 54.685 55.300 -0.029 0.000 0.921 298 M CB 1.880 34.430 32.600 -0.084 0.000 1.601 298 M HN 0.188 nan 8.290 nan 0.000 0.440 299 I N 3.373 123.962 120.570 0.032 0.000 2.352 299 I HA 0.235 4.406 4.170 0.000 0.000 0.290 299 I C -0.384 175.747 176.117 0.024 0.000 1.036 299 I CA -0.199 61.115 61.300 0.024 0.000 1.336 299 I CB 1.082 39.113 38.000 0.051 0.000 1.407 299 I HN 0.327 nan 8.210 nan 0.000 0.497 300 V N 7.149 127.049 119.914 -0.023 0.000 2.347 300 V HA 0.328 4.448 4.120 0.000 0.000 0.280 300 V C 0.186 176.269 176.094 -0.018 0.000 1.021 300 V CA -0.749 61.535 62.300 -0.026 0.000 0.847 300 V CB 0.992 32.769 31.823 -0.076 0.000 0.990 300 V HN 0.677 nan 8.190 nan 0.000 0.444 301 Q N 1.689 121.475 119.800 -0.024 0.000 2.318 301 Q HA 0.535 4.875 4.340 0.000 0.000 0.222 301 Q C -0.148 175.849 176.000 -0.005 0.000 1.003 301 Q CA -0.205 55.560 55.803 -0.062 0.000 0.936 301 Q CB 1.508 30.153 28.738 -0.155 0.000 1.204 301 Q HN 0.713 nan 8.270 nan 0.000 0.524 302 T N -0.186 114.371 114.554 0.004 0.000 2.906 302 T HA 0.325 4.675 4.350 0.000 0.000 0.295 302 T C 0.010 174.694 174.700 -0.025 0.000 1.075 302 T CA -0.613 61.529 62.100 0.071 0.000 1.005 302 T CB 1.052 70.021 68.868 0.169 0.000 1.136 302 T HN 0.408 nan 8.240 nan 0.000 0.498 303 K N 0.951 121.370 120.400 0.033 0.000 2.425 303 K HA 0.226 4.546 4.320 0.000 0.000 0.201 303 K C 0.693 177.366 176.600 0.123 0.000 1.128 303 K CA 0.101 56.367 56.287 -0.036 0.000 1.000 303 K CB 1.017 33.499 32.500 -0.031 0.000 0.961 303 K HN 0.631 nan 8.250 nan 0.000 0.555 304 R N -1.234 119.362 120.500 0.159 0.000 2.762 304 R HA 0.565 4.905 4.340 0.000 0.000 0.271 304 R C -0.704 175.691 176.300 0.158 0.000 1.038 304 R CA -0.410 55.764 56.100 0.124 0.000 0.906 304 R CB 0.905 31.224 30.300 0.031 0.000 1.259 304 R HN -0.010 nan 8.270 nan 0.000 0.457 305 G N -0.313 108.519 108.800 0.052 0.000 2.555 305 G HA2 0.227 4.187 3.960 0.000 0.000 0.686 305 G HA3 0.227 4.187 3.960 0.000 0.000 0.686 305 G C -1.990 172.928 174.900 0.030 0.000 1.275 305 G CA -0.352 44.786 45.100 0.063 0.000 0.871 305 G HN 0.892 nan 8.290 nan 0.000 0.603 306 L N 1.320 122.545 121.223 0.003 0.000 2.529 306 L HA 0.657 4.998 4.340 0.000 0.000 0.260 306 L C -2.415 174.312 176.870 -0.238 0.000 0.997 306 L CA -1.793 52.992 54.840 -0.091 0.000 0.885 306 L CB 1.787 43.850 42.059 0.007 0.000 1.185 306 L HN 0.357 nan 8.230 nan 0.000 0.442 307 P HA 0.138 nan 4.420 nan 0.000 0.263 307 P C 0.603 177.592 177.300 -0.517 0.000 1.195 307 P CA 0.233 62.581 63.100 -1.253 0.000 0.762 307 P CB 0.644 31.208 31.700 -1.893 0.000 0.799 308 S N 1.728 117.265 115.700 -0.273 0.000 2.595 308 S HA -0.033 4.437 4.470 0.000 0.000 0.235 308 S C 1.673 176.300 174.600 0.045 0.000 0.974 308 S CA 0.782 58.978 58.200 -0.006 0.000 0.942 308 S CB -0.768 62.496 63.200 0.107 0.000 0.766 308 S HN 0.545 nan 8.310 nan 0.000 0.536 309 G N 0.281 109.089 108.800 0.015 0.000 3.126 309 G HA2 0.326 4.286 3.960 0.000 0.000 0.224 309 G HA3 0.326 4.286 3.960 0.000 0.000 0.224 309 G C 0.152 175.225 174.900 0.288 0.000 1.142 309 G CA -0.596 44.612 45.100 0.179 0.000 0.759 309 G HN 0.475 nan 8.290 nan 0.000 0.550 310 M N 1.647 121.351 119.600 0.175 0.000 2.239 310 M HA 0.228 4.709 4.480 0.000 0.000 0.348 310 M C -2.200 174.245 176.300 0.241 0.000 1.239 310 M CA -1.511 53.982 55.300 0.322 0.000 1.114 310 M CB 1.106 33.842 32.600 0.227 0.000 1.641 310 M HN -0.173 nan 8.290 nan 0.000 0.453 311 P HA 0.011 nan 4.420 nan 0.000 0.263 311 P C -0.940 176.546 177.300 0.310 0.000 1.195 311 P CA 0.400 63.620 63.100 0.200 0.000 0.762 311 P CB -0.074 31.838 31.700 0.353 0.000 0.799 312 F N 0.149 120.143 119.950 0.074 0.000 3.071 312 F HA -0.242 4.285 4.527 0.000 0.000 0.295 312 F C 1.681 177.469 175.800 -0.021 0.000 0.919 312 F CA 1.095 59.098 58.000 0.005 0.000 1.050 312 F CB -2.753 36.201 39.000 -0.077 0.000 1.040 312 F HN 0.300 nan 8.300 nan 0.000 0.692 313 T N -1.998 112.627 114.554 0.119 0.000 2.821 313 T HA -0.152 4.198 4.350 0.000 0.000 0.267 313 T C 1.990 176.741 174.700 0.086 0.000 1.046 313 T CA 2.068 64.225 62.100 0.095 0.000 1.139 313 T CB -0.010 68.903 68.868 0.076 0.000 0.871 313 T HN 0.457 nan 8.240 nan 0.000 0.454 314 S N 0.624 116.368 115.700 0.072 0.000 2.356 314 S HA -0.066 4.404 4.470 0.000 0.000 0.223 314 S C 2.123 176.717 174.600 -0.010 0.000 1.032 314 S CA 1.343 59.565 58.200 0.036 0.000 1.005 314 S CB -0.621 62.577 63.200 -0.003 0.000 0.867 314 S HN 0.389 nan 8.310 nan 0.000 0.449 315 V N 1.863 121.781 119.914 0.007 0.000 2.261 315 V HA -0.150 3.970 4.120 0.000 0.000 0.246 315 V C 2.130 178.238 176.094 0.025 0.000 1.047 315 V CA 1.585 63.888 62.300 0.006 0.000 1.015 315 V CB -0.606 31.231 31.823 0.023 0.000 0.642 315 V HN 0.385 nan 8.190 nan 0.000 0.446 316 I N 0.473 121.048 120.570 0.009 0.000 2.264 316 I HA -0.261 3.909 4.170 0.000 0.000 0.248 316 I C 2.425 178.592 176.117 0.084 0.000 1.111 316 I CA 1.624 62.925 61.300 0.002 0.000 1.382 316 I CB -0.394 37.586 38.000 -0.033 0.000 1.060 316 I HN 0.343 nan 8.210 nan 0.000 0.418 317 N N 0.176 118.952 118.700 0.127 0.000 2.142 317 N HA -0.128 4.612 4.740 0.000 0.000 0.186 317 N C 1.952 177.628 175.510 0.277 0.000 1.023 317 N CA 1.498 54.686 53.050 0.231 0.000 0.852 317 N CB -0.051 38.573 38.487 0.229 0.000 0.998 317 N HN 0.184 nan 8.380 nan 0.000 0.424 318 S N 0.654 116.466 115.700 0.187 0.000 2.370 318 S HA -0.037 4.433 4.470 0.000 0.000 0.226 318 S C 2.071 176.868 174.600 0.327 0.000 1.033 318 S CA 0.777 59.105 58.200 0.212 0.000 1.011 318 S CB -0.165 63.089 63.200 0.090 0.000 0.852 318 S HN 0.349 nan 8.310 nan 0.000 0.457 319 I N 1.052 121.773 120.570 0.251 0.000 2.226 319 I HA -0.232 3.938 4.170 0.000 0.000 0.245 319 I C 2.349 178.601 176.117 0.226 0.000 1.100 319 I CA 0.810 62.243 61.300 0.220 0.000 1.374 319 I CB -0.589 37.443 38.000 0.054 0.000 1.057 319 I HN 0.361 nan 8.210 nan 0.000 0.413 320 C N -0.270 119.163 119.300 0.221 0.000 2.413 320 C HA -0.235 4.225 4.460 0.000 0.000 0.276 320 C C 2.754 177.955 174.990 0.352 0.000 1.248 320 C CA 1.262 60.402 59.018 0.203 0.000 1.742 320 C CB -1.512 26.333 27.740 0.175 0.000 2.017 320 C HN 0.535 nan 8.230 nan 0.000 0.481 321 H N -1.212 118.131 119.070 0.454 0.000 2.290 321 H HA -0.242 4.314 4.556 0.000 0.000 0.298 321 H C 2.241 177.853 175.328 0.473 0.000 1.087 321 H CA 2.037 58.400 56.048 0.525 0.000 1.291 321 H CB -0.219 29.729 29.762 0.309 0.000 1.369 321 H HN 0.616 nan 8.280 nan 0.000 0.492 322 W N 1.707 123.268 121.300 0.436 0.000 2.315 322 W HA -0.255 4.405 4.660 0.000 0.000 0.323 322 W C 1.946 178.600 176.519 0.224 0.000 1.233 322 W CA 1.650 59.228 57.345 0.388 0.000 1.267 322 W CB -1.074 28.564 29.460 0.297 0.000 1.160 322 W HN 0.308 nan 8.180 nan 0.000 0.474 323 L N 0.170 121.590 121.223 0.328 0.000 1.978 323 L HA -0.329 4.011 4.340 0.000 0.000 0.218 323 L C 2.766 179.646 176.870 0.017 0.000 1.075 323 L CA 2.071 56.950 54.840 0.065 0.000 0.767 323 L CB -1.296 40.739 42.059 -0.039 0.000 0.890 323 L HN 0.005 nan 8.230 nan 0.000 0.434 324 L N -1.530 119.702 121.223 0.016 0.000 2.056 324 L HA -0.267 4.073 4.340 0.000 0.000 0.207 324 L C 2.484 179.385 176.870 0.051 0.000 1.078 324 L CA 1.486 56.261 54.840 -0.108 0.000 0.749 324 L CB -0.763 41.226 42.059 -0.117 0.000 0.901 324 L HN 0.568 nan 8.230 nan 0.000 0.433 325 W N 0.557 121.862 121.300 0.008 0.000 2.355 325 W HA -0.246 4.415 4.660 0.000 0.000 0.309 325 W C 2.467 178.817 176.519 -0.283 0.000 1.206 325 W CA 1.737 59.005 57.345 -0.129 0.000 1.284 325 W CB -0.137 29.220 29.460 -0.173 0.000 1.145 325 W HN 0.095 nan 8.180 nan 0.000 0.502 326 S N 0.432 115.894 115.700 -0.397 0.000 2.402 326 S HA -0.068 4.403 4.470 0.000 0.000 0.229 326 S C 1.977 176.112 174.600 -0.774 0.000 1.021 326 S CA 1.391 59.182 58.200 -0.681 0.000 0.974 326 S CB -0.446 62.649 63.200 -0.174 0.000 0.800 326 S HN 0.341 nan 8.310 nan 0.000 0.484 327 A N 0.854 123.481 122.820 -0.321 0.000 1.930 327 A HA 0.337 4.658 4.320 0.000 0.000 0.215 327 A C 2.301 179.886 177.584 0.002 0.000 1.176 327 A CA 1.388 53.389 52.037 -0.060 0.000 0.632 327 A CB -0.957 18.020 19.000 -0.038 0.000 0.819 327 A HN 0.576 nan 8.150 nan 0.000 0.445 328 A N -0.491 122.310 122.820 -0.031 0.000 1.969 328 A HA 0.061 4.381 4.320 0.000 0.000 0.218 328 A C 2.148 179.527 177.584 -0.342 0.000 1.169 328 A CA 1.733 53.722 52.037 -0.080 0.000 0.635 328 A CB -0.613 18.354 19.000 -0.056 0.000 0.810 328 A HN 0.337 nan 8.150 nan 0.000 0.445 329 V N -1.452 118.134 119.914 -0.546 0.000 2.346 329 V HA -0.171 3.949 4.120 0.000 0.000 0.244 329 V C 2.329 178.276 176.094 -0.246 0.000 1.037 329 V CA 1.390 63.394 62.300 -0.495 0.000 1.029 329 V CB -1.061 30.352 31.823 -0.683 0.000 0.663 329 V HN 0.599 nan 8.190 nan 0.000 0.454 330 Y N 1.011 121.164 120.300 -0.245 0.000 2.207 330 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 330 Y C 2.482 178.058 175.900 -0.539 0.000 1.156 330 Y CA 1.435 59.440 58.100 -0.159 0.000 1.182 330 Y CB -0.791 37.739 38.460 0.116 0.000 0.979 330 Y HN 0.261 nan 8.280 nan 0.000 0.521 331 K N -0.247 119.685 120.400 -0.781 0.000 2.057 331 K HA -0.108 4.212 4.320 0.000 0.000 0.206 331 K C 2.220 178.460 176.600 -0.600 0.000 1.050 331 K CA 1.380 56.850 56.287 -1.362 0.000 0.935 331 K CB -0.055 31.915 32.500 -0.884 0.000 0.715 331 K HN 0.110 nan 8.250 nan 0.000 0.439 332 S N 0.218 115.696 115.700 -0.369 0.000 2.402 332 S HA -0.140 4.330 4.470 0.000 0.000 0.229 332 S C 2.030 176.535 174.600 -0.160 0.000 1.021 332 S CA 1.061 59.122 58.200 -0.231 0.000 0.974 332 S CB -0.285 62.792 63.200 -0.206 0.000 0.800 332 S HN 0.433 nan 8.310 nan 0.000 0.484 333 C N 1.492 120.709 119.300 -0.138 0.000 2.457 333 C HA 0.124 4.585 4.460 0.000 0.000 0.278 333 C C 3.017 177.987 174.990 -0.033 0.000 1.309 333 C CA 0.456 59.435 59.018 -0.065 0.000 1.735 333 C CB -1.364 26.363 27.740 -0.022 0.000 1.992 333 C HN 0.678 nan 8.230 nan 0.000 0.493 334 A N -0.043 122.751 122.820 -0.042 0.000 1.968 334 A HA -0.168 4.152 4.320 0.000 0.000 0.217 334 A C 1.994 179.586 177.584 0.014 0.000 1.169 334 A CA 1.568 53.633 52.037 0.046 0.000 0.638 334 A CB -0.479 18.637 19.000 0.194 0.000 0.812 334 A HN 0.679 nan 8.150 nan 0.000 0.446 335 E N -0.926 119.241 120.200 -0.055 0.000 2.072 335 E HA -0.108 4.242 4.350 0.000 0.000 0.190 335 E C 1.572 178.154 176.600 -0.029 0.000 0.982 335 E CA 1.015 57.389 56.400 -0.044 0.000 0.803 335 E CB -0.089 29.559 29.700 -0.088 0.000 0.755 335 E HN 0.514 nan 8.360 nan 0.000 0.453 336 I N -1.270 119.278 120.570 -0.038 0.000 2.876 336 I HA 0.081 4.252 4.170 0.000 0.000 0.264 336 I C 1.296 177.407 176.117 -0.010 0.000 1.204 336 I CA 1.132 62.416 61.300 -0.027 0.000 1.485 336 I CB 0.913 38.891 38.000 -0.037 0.000 1.103 336 I HN 0.265 nan 8.210 nan 0.000 0.446 337 G N -0.822 107.978 108.800 0.000 0.000 2.276 337 G HA2 -0.085 3.875 3.960 0.000 0.000 0.177 337 G HA3 -0.085 3.875 3.960 0.000 0.000 0.177 337 G C -0.066 174.855 174.900 0.035 0.000 1.017 337 G CA -0.312 44.800 45.100 0.019 0.000 0.750 337 G HN 0.156 nan 8.290 nan 0.000 0.506 338 L N 0.311 121.549 121.223 0.026 0.000 2.341 338 L HA 0.940 5.280 4.340 0.000 0.000 0.267 338 L C 0.288 177.212 176.870 0.090 0.000 1.022 338 L CA -1.395 53.460 54.840 0.025 0.000 0.844 338 L CB 1.411 43.439 42.059 -0.051 0.000 1.436 338 L HN 0.443 nan 8.230 nan 0.000 0.483 339 H N -1.329 117.744 119.070 0.005 0.000 2.856 339 H HA 0.706 5.263 4.556 0.000 0.000 0.355 339 H C -1.220 174.101 175.328 -0.012 0.000 1.079 339 H CA -1.340 54.709 56.048 0.001 0.000 1.240 339 H CB 1.390 31.148 29.762 -0.006 0.000 1.701 339 H HN 0.789 nan 8.280 nan 0.000 0.527 340 C N 2.286 121.563 119.300 -0.038 0.000 2.880 340 C HA 0.937 5.398 4.460 0.000 0.000 0.320 340 C C -0.437 174.481 174.990 -0.120 0.000 1.176 340 C CA -0.103 58.874 59.018 -0.068 0.000 1.390 340 C CB 1.032 28.761 27.740 -0.020 0.000 1.846 340 C HN 1.161 nan 8.230 nan 0.000 0.478 341 S N 0.627 116.284 115.700 -0.072 0.000 2.810 341 S HA 0.664 5.135 4.470 0.000 0.000 0.315 341 S C -0.438 174.226 174.600 0.106 0.000 1.138 341 S CA -0.702 57.417 58.200 -0.134 0.000 0.889 341 S CB 0.546 63.696 63.200 -0.084 0.000 1.236 341 S HN 1.153 nan 8.310 nan 0.000 0.548 342 N N 0.554 119.373 118.700 0.198 0.000 2.669 342 N HA -0.141 4.600 4.740 0.000 0.000 0.266 342 N C 0.496 176.148 175.510 0.237 0.000 1.024 342 N CA 0.210 53.375 53.050 0.193 0.000 0.766 342 N CB -0.774 37.688 38.487 -0.042 0.000 0.898 342 N HN 0.463 nan 8.380 nan 0.000 0.548 343 L N 1.133 122.670 121.223 0.523 0.000 1.971 343 L HA -0.219 4.122 4.340 0.000 0.000 0.215 343 L C 2.371 179.486 176.870 0.407 0.000 1.072 343 L CA 2.512 57.619 54.840 0.445 0.000 0.758 343 L CB -0.968 41.334 42.059 0.405 0.000 0.889 343 L HN 0.661 nan 8.230 nan 0.000 0.433 344 Y N -0.150 120.307 120.300 0.262 0.000 2.736 344 Y HA -0.091 4.459 4.550 0.000 0.000 0.298 344 Y C 1.743 177.590 175.900 -0.089 0.000 1.156 344 Y CA 0.482 58.522 58.100 -0.100 0.000 1.384 344 Y CB -1.161 36.925 38.460 -0.625 0.000 0.976 344 Y HN 0.382 nan 8.280 nan 0.000 0.556 345 E N -0.695 119.337 120.200 -0.280 0.000 2.490 345 E HA 0.003 4.353 4.350 0.000 0.000 0.209 345 E C 0.687 177.230 176.600 -0.095 0.000 0.971 345 E CA 0.342 56.582 56.400 -0.267 0.000 0.988 345 E CB 0.291 29.773 29.700 -0.363 0.000 1.029 345 E HN 0.408 nan 8.360 nan 0.000 0.496 346 D N 0.439 120.832 120.400 -0.012 0.000 2.525 346 D HA 0.130 4.771 4.640 0.000 0.000 0.248 346 D C 0.219 176.552 176.300 0.054 0.000 1.000 346 D CA 0.540 54.551 54.000 0.019 0.000 0.923 346 D CB 0.893 41.714 40.800 0.035 0.000 1.101 346 D HN 0.025 nan 8.370 nan 0.000 0.493 347 A N 1.731 124.623 122.820 0.121 0.000 2.943 347 A HA 0.503 4.823 4.320 0.000 0.000 0.327 347 A C -2.681 175.069 177.584 0.277 0.000 1.141 347 A CA -1.131 51.009 52.037 0.170 0.000 0.773 347 A CB 0.882 19.991 19.000 0.182 0.000 1.143 347 A HN -0.167 nan 8.150 nan 0.000 0.463 348 P HA 0.285 nan 4.420 nan 0.000 0.264 348 P C -0.517 176.859 177.300 0.126 0.000 1.183 348 P CA 0.684 63.806 63.100 0.035 0.000 0.763 348 P CB 0.047 31.723 31.700 -0.040 0.000 0.807 349 F N 1.182 121.054 119.950 -0.130 0.000 2.664 349 F HA 0.770 5.298 4.527 0.000 0.000 0.329 349 F C -1.249 174.278 175.800 -0.456 0.000 1.090 349 F CA -1.393 56.528 58.000 -0.131 0.000 0.978 349 F CB 1.036 40.076 39.000 0.067 0.000 1.378 349 F HN 0.155 nan 8.300 nan 0.000 0.495 350 Y N -0.391 119.747 120.300 -0.269 0.000 2.492 350 Y HA 0.624 5.175 4.550 0.000 0.000 0.346 350 Y C -0.106 175.612 175.900 -0.303 0.000 0.997 350 Y CA -0.724 57.153 58.100 -0.371 0.000 1.025 350 Y CB 2.548 40.716 38.460 -0.488 0.000 1.263 350 Y HN 0.906 nan 8.280 nan 0.000 0.454 351 T N -0.953 113.595 114.554 -0.009 0.000 2.906 351 T HA 0.620 4.970 4.350 0.000 0.000 0.295 351 T C -1.871 172.944 174.700 0.190 0.000 1.061 351 T CA -0.785 61.268 62.100 -0.078 0.000 1.000 351 T CB 2.073 70.817 68.868 -0.207 0.000 1.103 351 T HN 0.516 nan 8.240 nan 0.000 0.486 352 Y N 1.013 121.335 120.300 0.036 0.000 2.477 352 Y HA 0.496 5.047 4.550 0.000 0.000 0.332 352 Y C 0.611 176.480 175.900 -0.050 0.000 1.151 352 Y CA 0.139 58.246 58.100 0.011 0.000 1.349 352 Y CB 0.540 38.958 38.460 -0.070 0.000 1.108 352 Y HN 1.502 nan 8.280 nan 0.000 0.567 353 G N 3.590 112.487 108.800 0.161 0.000 2.531 353 G HA2 -0.396 3.565 3.960 0.000 0.000 0.274 353 G HA3 -0.396 3.565 3.960 0.000 0.000 0.274 353 G C 0.696 175.370 174.900 -0.377 0.000 1.159 353 G CA 0.676 45.773 45.100 -0.004 0.000 0.969 353 G HN 0.703 nan 8.290 nan 0.000 0.554 354 D N 1.123 121.133 120.400 -0.651 0.000 2.371 354 D HA 0.135 4.776 4.640 0.000 0.000 0.221 354 D C 0.558 176.667 176.300 -0.318 0.000 0.986 354 D CA 1.219 54.567 54.000 -1.086 0.000 0.899 354 D CB -0.032 40.436 40.800 -0.553 0.000 0.902 354 D HN 0.399 nan 8.370 nan 0.000 0.530 355 D N -0.348 120.019 120.400 -0.055 0.000 2.177 355 D HA 0.585 5.225 4.640 0.000 0.000 0.247 355 D C -0.189 176.220 176.300 0.182 0.000 1.063 355 D CA -0.345 53.730 54.000 0.125 0.000 0.867 355 D CB 1.619 42.450 40.800 0.052 0.000 1.168 355 D HN 0.171 nan 8.370 nan 0.000 0.445 356 G N 0.474 109.337 108.800 0.105 0.000 2.704 356 G HA2 0.527 4.488 3.960 0.000 0.000 0.293 356 G HA3 0.527 4.488 3.960 0.000 0.000 0.293 356 G C -1.776 172.644 174.900 -0.801 0.000 1.421 356 G CA -0.543 44.316 45.100 -0.401 0.000 0.870 356 G HN 0.440 nan 8.290 nan 0.000 0.492 357 V N 1.091 120.291 119.914 -1.191 0.000 2.612 357 V HA 0.794 4.915 4.120 0.000 0.000 0.301 357 V C -1.850 173.732 176.094 -0.852 0.000 1.059 357 V CA -0.891 60.794 62.300 -1.026 0.000 0.886 357 V CB 0.964 32.226 31.823 -0.935 0.000 1.007 357 V HN 0.742 nan 8.190 nan 0.000 0.426 358 Y N 4.558 124.736 120.300 -0.203 0.000 2.499 358 Y HA 0.864 5.415 4.550 0.000 0.000 0.347 358 Y C 0.458 176.470 175.900 0.187 0.000 0.987 358 Y CA -0.596 57.466 58.100 -0.063 0.000 1.044 358 Y CB 1.840 40.055 38.460 -0.407 0.000 1.245 358 Y HN 0.826 nan 8.280 nan 0.000 0.461 359 A N 3.836 126.915 122.820 0.432 0.000 2.340 359 A HA 0.726 5.046 4.320 0.000 0.000 0.268 359 A C -0.478 177.206 177.584 0.167 0.000 1.100 359 A CA -0.501 51.709 52.037 0.289 0.000 0.803 359 A CB 0.257 19.400 19.000 0.238 0.000 1.043 359 A HN 0.664 nan 8.150 nan 0.000 0.488 360 M N 2.974 122.538 119.600 -0.059 0.000 2.142 360 M HA 0.262 4.743 4.480 0.000 0.000 0.299 360 M C 0.299 176.550 176.300 -0.082 0.000 0.960 360 M CA -0.378 54.919 55.300 -0.005 0.000 0.920 360 M CB 0.844 33.450 32.600 0.010 0.000 1.541 360 M HN 0.885 nan 8.290 nan 0.000 0.429 361 T N 0.230 114.766 114.554 -0.030 0.000 2.828 361 T HA 0.364 4.714 4.350 0.000 0.000 0.290 361 T C -1.518 173.156 174.700 -0.043 0.000 1.019 361 T CA -1.140 60.933 62.100 -0.044 0.000 1.031 361 T CB 0.496 69.352 68.868 -0.021 0.000 1.001 361 T HN 0.456 nan 8.240 nan 0.000 0.531 362 P HA -0.175 nan 4.420 nan 0.000 0.218 362 P C 1.504 178.786 177.300 -0.029 0.000 1.146 362 P CA 1.069 64.148 63.100 -0.036 0.000 0.813 362 P CB -0.042 31.639 31.700 -0.032 0.000 0.778 363 M N -0.957 118.625 119.600 -0.030 0.000 2.132 363 M HA -0.029 4.452 4.480 0.000 0.000 0.263 363 M C 2.223 178.503 176.300 -0.033 0.000 1.065 363 M CA 1.812 57.092 55.300 -0.033 0.000 1.122 363 M CB -0.808 31.770 32.600 -0.037 0.000 1.365 363 M HN -0.261 nan 8.290 nan 0.000 0.411 364 M N -0.945 118.639 119.600 -0.027 0.000 2.394 364 M HA -0.111 4.369 4.480 0.000 0.000 0.264 364 M C 1.774 178.071 176.300 -0.005 0.000 1.073 364 M CA 0.756 56.042 55.300 -0.022 0.000 1.111 364 M CB -0.226 32.376 32.600 0.004 0.000 1.401 364 M HN 0.189 nan 8.290 nan 0.000 0.448 365 V N -0.078 119.833 119.914 -0.006 0.000 2.307 365 V HA -0.218 3.902 4.120 0.000 0.000 0.245 365 V C 2.302 178.393 176.094 -0.005 0.000 1.045 365 V CA 2.221 64.522 62.300 0.001 0.000 1.024 365 V CB -0.884 30.933 31.823 -0.009 0.000 0.651 365 V HN 0.532 nan 8.190 nan 0.000 0.449 366 S N -0.266 115.425 115.700 -0.016 0.000 2.489 366 S HA 0.018 4.488 4.470 0.000 0.000 0.228 366 S C 1.632 176.217 174.600 -0.026 0.000 0.995 366 S CA 0.624 58.812 58.200 -0.020 0.000 0.934 366 S CB -0.200 62.986 63.200 -0.022 0.000 0.771 366 S HN 0.382 nan 8.310 nan 0.000 0.522 367 L N 1.333 122.536 121.223 -0.032 0.000 2.592 367 L HA 0.437 4.777 4.340 0.000 0.000 0.227 367 L C 1.702 178.544 176.870 -0.047 0.000 1.127 367 L CA 0.242 55.053 54.840 -0.048 0.000 0.884 367 L CB -0.425 41.594 42.059 -0.066 0.000 1.065 367 L HN 0.383 nan 8.230 nan 0.000 0.457 368 L N 1.047 122.259 121.223 -0.018 0.000 1.990 368 L HA -0.116 4.224 4.340 0.000 0.000 0.213 368 L C -0.481 176.392 176.870 0.005 0.000 1.072 368 L CA 1.755 56.600 54.840 0.008 0.000 0.755 368 L CB -1.490 40.595 42.059 0.042 0.000 0.889 368 L HN 0.197 nan 8.230 nan 0.000 0.432 369 P HA -0.219 nan 4.420 nan 0.000 0.217 369 P C 1.304 178.593 177.300 -0.019 0.000 1.148 369 P CA 2.236 65.336 63.100 -0.000 0.000 0.828 369 P CB -0.165 31.531 31.700 -0.007 0.000 0.783 370 A N -0.221 122.574 122.820 -0.042 0.000 1.897 370 A HA -0.073 4.247 4.320 0.000 0.000 0.215 370 A C 2.359 179.888 177.584 -0.092 0.000 1.181 370 A CA 0.967 52.961 52.037 -0.071 0.000 0.620 370 A CB -1.401 17.547 19.000 -0.086 0.000 0.821 370 A HN 0.095 nan 8.150 nan 0.000 0.443 371 I N -0.073 120.441 120.570 -0.094 0.000 2.208 371 I HA -0.278 3.892 4.170 0.000 0.000 0.245 371 I C 2.217 178.314 176.117 -0.033 0.000 1.097 371 I CA 1.382 62.609 61.300 -0.122 0.000 1.363 371 I CB -0.346 37.552 38.000 -0.170 0.000 1.051 371 I HN 0.296 nan 8.210 nan 0.000 0.413 372 I N 0.296 120.878 120.570 0.020 0.000 2.315 372 I HA -0.253 3.918 4.170 0.000 0.000 0.248 372 I C 2.509 178.642 176.117 0.026 0.000 1.117 372 I CA 1.249 62.586 61.300 0.062 0.000 1.404 372 I CB -0.278 37.761 38.000 0.064 0.000 1.071 372 I HN 0.191 nan 8.210 nan 0.000 0.419 373 E N 1.306 121.496 120.200 -0.017 0.000 2.047 373 E HA -0.184 4.166 4.350 0.000 0.000 0.191 373 E C 1.852 178.396 176.600 -0.095 0.000 0.987 373 E CA 1.461 57.836 56.400 -0.042 0.000 0.799 373 E CB -0.099 29.570 29.700 -0.052 0.000 0.752 373 E HN 0.405 nan 8.360 nan 0.000 0.449 374 N N -0.553 118.058 118.700 -0.148 0.000 2.223 374 N HA -0.159 4.582 4.740 0.000 0.000 0.185 374 N C 1.361 176.701 175.510 -0.282 0.000 1.016 374 N CA 0.369 53.239 53.050 -0.300 0.000 0.863 374 N CB -0.001 38.295 38.487 -0.318 0.000 0.983 374 N HN 0.070 nan 8.380 nan 0.000 0.429 375 L N 1.429 122.635 121.223 -0.028 0.000 2.056 375 L HA -0.057 4.284 4.340 0.000 0.000 0.207 375 L C 2.050 178.997 176.870 0.128 0.000 1.078 375 L CA 1.520 56.457 54.840 0.161 0.000 0.749 375 L CB -0.417 41.789 42.059 0.244 0.000 0.901 375 L HN 0.040 nan 8.230 nan 0.000 0.433 376 R N -0.804 119.730 120.500 0.055 0.000 2.092 376 R HA -0.105 4.236 4.340 0.000 0.000 0.231 376 R C 1.651 177.950 176.300 -0.002 0.000 1.119 376 R CA 1.237 57.362 56.100 0.042 0.000 0.970 376 R CB -0.254 30.061 30.300 0.025 0.000 0.864 376 R HN 0.351 nan 8.270 nan 0.000 0.440 377 D N -0.566 119.787 120.400 -0.080 0.000 2.348 377 D HA -0.112 4.528 4.640 0.000 0.000 0.216 377 D C 0.647 176.890 176.300 -0.094 0.000 0.970 377 D CA 0.967 54.895 54.000 -0.120 0.000 0.889 377 D CB 0.183 40.862 40.800 -0.202 0.000 0.912 377 D HN 0.235 nan 8.370 nan 0.000 0.524 378 Y N -0.149 120.138 120.300 -0.020 0.000 2.466 378 Y HA 0.251 4.801 4.550 0.000 0.000 0.272 378 Y C 1.981 177.835 175.900 -0.077 0.000 1.169 378 Y CA 0.076 58.151 58.100 -0.041 0.000 1.285 378 Y CB 0.492 38.926 38.460 -0.044 0.000 1.078 378 Y HN 0.041 nan 8.280 nan 0.000 0.523 379 G N -0.370 108.471 108.800 0.069 0.000 2.195 379 G HA2 -0.236 3.724 3.960 0.000 0.000 0.224 379 G HA3 -0.236 3.724 3.960 0.000 0.000 0.224 379 G C 0.173 175.052 174.900 -0.035 0.000 0.990 379 G CA -0.029 45.067 45.100 -0.007 0.000 0.639 379 G HN 0.196 nan 8.290 nan 0.000 0.514 380 L N 1.115 122.340 121.223 0.002 0.000 2.453 380 L HA 0.608 4.948 4.340 0.000 0.000 0.261 380 L C 0.395 177.364 176.870 0.164 0.000 1.179 380 L CA -0.186 54.687 54.840 0.055 0.000 0.813 380 L CB 1.455 43.598 42.059 0.140 0.000 1.110 380 L HN 0.094 nan 8.230 nan 0.000 0.466 381 S N 1.853 117.707 115.700 0.256 0.000 2.130 381 S HA 0.305 4.775 4.470 0.000 0.000 0.165 381 S C -2.410 172.296 174.600 0.178 0.000 1.677 381 S CA -0.944 57.363 58.200 0.179 0.000 1.227 381 S CB 0.725 63.994 63.200 0.116 0.000 1.115 381 S HN 0.413 nan 8.310 nan 0.000 0.452 382 P HA 0.470 nan 4.420 nan 0.000 0.276 382 P C -0.495 176.745 177.300 -0.099 0.000 1.244 382 P CA -0.204 62.772 63.100 -0.205 0.000 0.801 382 P CB 1.251 32.755 31.700 -0.326 0.000 1.006 383 T N -2.219 112.257 114.554 -0.130 0.000 2.812 383 T HA 0.646 4.997 4.350 0.000 0.000 0.294 383 T C -0.486 174.177 174.700 -0.062 0.000 1.159 383 T CA -0.893 61.168 62.100 -0.064 0.000 1.008 383 T CB 0.850 69.696 68.868 -0.038 0.000 1.289 383 T HN 0.439 nan 8.240 nan 0.000 0.514 384 A N 0.392 123.196 122.820 -0.027 0.000 2.454 384 A HA 0.625 4.945 4.320 0.000 0.000 0.260 384 A C 1.553 179.133 177.584 -0.008 0.000 1.106 384 A CA -0.067 51.967 52.037 -0.004 0.000 0.780 384 A CB -0.397 18.615 19.000 0.019 0.000 1.044 384 A HN 1.293 nan 8.150 nan 0.000 0.498 385 A N 2.300 125.117 122.820 -0.005 0.000 2.121 385 A HA -0.057 4.263 4.320 0.000 0.000 0.218 385 A C 1.100 178.690 177.584 0.010 0.000 1.154 385 A CA 1.671 53.708 52.037 0.001 0.000 0.679 385 A CB -0.529 18.473 19.000 0.003 0.000 0.795 385 A HN 0.842 nan 8.150 nan 0.000 0.458 386 D N -0.493 119.917 120.400 0.017 0.000 2.363 386 D HA 0.113 4.754 4.640 0.000 0.000 0.226 386 D C 0.342 176.651 176.300 0.015 0.000 1.020 386 D CA 0.361 54.374 54.000 0.021 0.000 0.892 386 D CB -0.194 40.627 40.800 0.033 0.000 0.900 386 D HN 0.449 nan 8.370 nan 0.000 0.531 387 K N -0.514 119.891 120.400 0.008 0.000 3.160 387 K HA -0.208 4.112 4.320 0.000 0.000 0.280 387 K C 0.156 176.754 176.600 -0.003 0.000 1.154 387 K CA 0.939 57.226 56.287 0.000 0.000 0.822 387 K CB -2.243 30.258 32.500 0.003 0.000 1.239 387 K HN 0.371 nan 8.250 nan 0.000 0.489 388 T N -1.606 112.950 114.554 0.003 0.000 2.912 388 T HA 0.215 4.566 4.350 0.000 0.000 0.280 388 T C 1.246 175.923 174.700 -0.039 0.000 0.989 388 T CA -0.362 61.740 62.100 0.003 0.000 0.995 388 T CB 1.895 70.788 68.868 0.042 0.000 1.077 388 T HN 0.292 nan 8.240 nan 0.000 0.531 389 E N 0.544 120.692 120.200 -0.086 0.000 2.085 389 E HA -0.040 4.310 4.350 0.000 0.000 0.194 389 E C -0.436 175.912 176.600 -0.419 0.000 0.994 389 E CA 1.006 57.238 56.400 -0.279 0.000 0.801 389 E CB 0.032 29.509 29.700 -0.373 0.000 0.743 389 E HN 0.577 nan 8.360 nan 0.000 0.453 390 F N 0.562 120.516 119.950 0.007 0.000 2.450 390 F HA 0.340 4.867 4.527 0.000 0.000 0.332 390 F C 0.283 176.090 175.800 0.010 0.000 1.093 390 F CA -1.090 56.915 58.000 0.008 0.000 1.003 390 F CB 1.408 40.414 39.000 0.009 0.000 1.151 390 F HN -0.046 nan 8.300 nan 0.000 0.474 391 I N 3.076 123.776 120.570 0.217 0.000 2.339 391 I HA 0.587 4.758 4.170 0.000 0.000 0.290 391 I C -1.479 174.712 176.117 0.124 0.000 0.994 391 I CA -0.276 61.099 61.300 0.126 0.000 1.191 391 I CB 1.014 39.056 38.000 0.070 0.000 1.343 391 I HN 0.668 nan 8.210 nan 0.000 0.458 392 D N 5.579 126.040 120.400 0.102 0.000 2.677 392 D HA 0.312 4.952 4.640 0.000 0.000 0.298 392 D C -0.404 175.946 176.300 0.083 0.000 1.250 392 D CA -0.605 53.445 54.000 0.083 0.000 0.888 392 D CB 1.573 42.410 40.800 0.061 0.000 1.397 392 D HN 0.446 nan 8.370 nan 0.000 0.461 393 V N -1.329 118.631 119.914 0.075 0.000 2.694 393 V HA 0.415 4.535 4.120 0.000 0.000 0.306 393 V C 0.671 176.818 176.094 0.087 0.000 1.054 393 V CA -0.810 61.539 62.300 0.083 0.000 1.161 393 V CB -0.686 31.169 31.823 0.053 0.000 0.916 393 V HN 0.973 nan 8.190 nan 0.000 0.490 394 C N 4.570 123.942 119.300 0.120 0.000 2.634 394 C HA 0.882 5.343 4.460 0.000 0.000 0.313 394 C C -1.696 173.410 174.990 0.193 0.000 1.198 394 C CA -1.804 57.290 59.018 0.126 0.000 1.605 394 C CB 1.810 29.614 27.740 0.106 0.000 2.196 394 C HN 0.857 nan 8.230 nan 0.000 0.486 395 P HA 0.180 nan 4.420 nan 0.000 0.293 395 P C 0.814 178.272 177.300 0.263 0.000 1.298 395 P CA -0.262 62.986 63.100 0.248 0.000 0.757 395 P CB 0.415 32.211 31.700 0.160 0.000 1.262 396 L N -2.007 119.359 121.223 0.240 0.000 2.313 396 L HA 0.019 4.360 4.340 0.000 0.000 0.214 396 L C 1.599 178.519 176.870 0.084 0.000 1.119 396 L CA 1.604 56.452 54.840 0.013 0.000 0.809 396 L CB -2.184 39.885 42.059 0.017 0.000 0.933 396 L HN 0.089 nan 8.230 nan 0.000 0.449 397 N N 0.682 119.467 118.700 0.143 0.000 2.188 397 N HA -0.136 4.605 4.740 0.000 0.000 0.184 397 N C 1.544 177.122 175.510 0.113 0.000 1.018 397 N CA 1.302 54.438 53.050 0.144 0.000 0.858 397 N CB -0.253 38.303 38.487 0.114 0.000 0.989 397 N HN 0.416 nan 8.380 nan 0.000 0.426 398 K N 0.219 120.673 120.400 0.091 0.000 2.397 398 K HA 0.228 4.549 4.320 0.000 0.000 0.202 398 K C -0.109 176.527 176.600 0.061 0.000 1.022 398 K CA -0.389 55.941 56.287 0.070 0.000 1.141 398 K CB 0.159 32.698 32.500 0.065 0.000 0.857 398 K HN 0.130 nan 8.250 nan 0.000 0.514 399 I N 1.357 121.959 120.570 0.055 0.000 2.813 399 I HA -0.122 4.049 4.170 0.000 0.000 0.287 399 I C -0.233 175.943 176.117 0.098 0.000 1.196 399 I CA 0.754 62.064 61.300 0.018 0.000 1.421 399 I CB 0.699 38.614 38.000 -0.141 0.000 1.365 399 I HN 0.017 nan 8.210 nan 0.000 0.591 400 S N 7.337 123.083 115.700 0.077 0.000 2.619 400 S HA 0.607 5.077 4.470 0.000 0.000 0.280 400 S C -1.191 173.532 174.600 0.204 0.000 1.150 400 S CA -0.607 57.659 58.200 0.110 0.000 0.978 400 S CB 0.965 64.189 63.200 0.039 0.000 1.041 400 S HN 0.473 nan 8.310 nan 0.000 0.485 401 F N 5.021 125.000 119.950 0.049 0.000 2.581 401 F HA 0.524 5.051 4.527 0.000 0.000 0.311 401 F C 0.237 176.008 175.800 -0.050 0.000 1.113 401 F CA -1.718 56.284 58.000 0.004 0.000 0.935 401 F CB 1.320 40.352 39.000 0.052 0.000 1.232 401 F HN 0.730 nan 8.300 nan 0.000 0.445 402 L N 5.079 126.084 121.223 -0.363 0.000 3.781 402 L HA -0.372 3.969 4.340 0.000 0.000 0.426 402 L C 0.459 177.167 176.870 -0.270 0.000 1.197 402 L CA 0.866 55.422 54.840 -0.472 0.000 0.907 402 L CB -1.387 40.260 42.059 -0.686 0.000 1.812 402 L HN 0.841 nan 8.230 nan 0.000 0.956 403 K N -2.058 118.241 120.400 -0.169 0.000 3.339 403 K HA -0.148 4.173 4.320 0.000 0.000 0.299 403 K C 0.132 176.635 176.600 -0.160 0.000 1.270 403 K CA 1.515 57.723 56.287 -0.133 0.000 0.875 403 K CB -0.839 31.587 32.500 -0.124 0.000 1.298 403 K HN 0.694 nan 8.250 nan 0.000 0.485 404 R N -0.304 120.063 120.500 -0.220 0.000 2.740 404 R HA 0.665 5.005 4.340 0.000 0.000 0.282 404 R C 0.141 176.129 176.300 -0.519 0.000 0.969 404 R CA -0.530 55.340 56.100 -0.383 0.000 0.918 404 R CB 1.878 31.861 30.300 -0.529 0.000 1.175 404 R HN 0.206 nan 8.270 nan 0.000 0.464 405 T N -1.349 112.882 114.554 -0.539 0.000 2.949 405 T HA 0.684 5.034 4.350 0.000 0.000 0.287 405 T C -0.544 173.755 174.700 -0.668 0.000 1.034 405 T CA -0.655 61.186 62.100 -0.431 0.000 1.018 405 T CB 0.871 69.645 68.868 -0.156 0.000 1.135 405 T HN 0.303 nan 8.240 nan 0.000 0.532 406 F N -0.019 119.948 119.950 0.029 0.000 2.551 406 F HA 0.678 5.205 4.527 0.000 0.000 0.316 406 F C 0.258 176.198 175.800 0.234 0.000 1.089 406 F CA -0.856 57.221 58.000 0.129 0.000 0.915 406 F CB 2.278 41.331 39.000 0.087 0.000 1.186 406 F HN 0.800 nan 8.300 nan 0.000 0.456 407 E N 2.659 123.091 120.200 0.388 0.000 2.278 407 E HA 0.401 4.752 4.350 0.000 0.000 0.272 407 E C -1.991 174.527 176.600 -0.137 0.000 0.890 407 E CA -0.992 55.478 56.400 0.117 0.000 0.770 407 E CB 2.091 31.796 29.700 0.008 0.000 1.212 407 E HN 0.602 nan 8.360 nan 0.000 0.415 408 L N 4.525 125.402 121.223 -0.577 0.000 2.360 408 L HA 0.376 4.716 4.340 0.000 0.000 0.276 408 L C 0.096 176.709 176.870 -0.429 0.000 1.121 408 L CA 0.796 55.091 54.840 -0.910 0.000 0.845 408 L CB 0.906 42.205 42.059 -1.266 0.000 1.143 408 L HN 0.829 nan 8.230 nan 0.000 0.452 409 T N -0.196 114.159 114.554 -0.332 0.000 2.538 409 T HA 0.419 4.769 4.350 0.000 0.000 0.237 409 T C 0.568 175.174 174.700 -0.157 0.000 0.818 409 T CA 0.276 62.264 62.100 -0.186 0.000 1.193 409 T CB 0.197 68.996 68.868 -0.114 0.000 1.497 409 T HN 0.501 nan 8.240 nan 0.000 0.503 410 D N 0.693 121.032 120.400 -0.101 0.000 2.162 410 D HA 0.078 4.719 4.640 0.000 0.000 0.205 410 D C 1.906 178.164 176.300 -0.070 0.000 0.964 410 D CA 0.508 54.461 54.000 -0.078 0.000 0.847 410 D CB -0.352 40.413 40.800 -0.057 0.000 0.988 410 D HN 0.519 nan 8.370 nan 0.000 0.480 411 I N -0.359 120.172 120.570 -0.066 0.000 3.444 411 I HA 0.148 4.318 4.170 0.000 0.000 0.287 411 I C 0.908 177.005 176.117 -0.034 0.000 1.302 411 I CA 0.954 62.226 61.300 -0.046 0.000 1.368 411 I CB -0.574 37.399 38.000 -0.045 0.000 1.048 411 I HN 0.187 nan 8.210 nan 0.000 0.487 412 G N 0.841 109.594 108.800 -0.078 0.000 2.443 412 G HA2 -0.282 3.678 3.960 0.000 0.000 0.209 412 G HA3 -0.282 3.678 3.960 0.000 0.000 0.209 412 G C -1.243 173.572 174.900 -0.141 0.000 1.176 412 G CA -0.227 44.814 45.100 -0.099 0.000 1.074 412 G HN 0.381 nan 8.290 nan 0.000 0.577 413 W N 0.847 122.141 121.300 -0.010 0.000 2.485 413 W HA 0.522 5.182 4.660 0.000 0.000 0.315 413 W C 0.506 177.051 176.519 0.044 0.000 1.304 413 W CA -0.290 57.063 57.345 0.013 0.000 1.345 413 W CB 1.118 30.567 29.460 -0.018 0.000 1.368 413 W HN 0.320 nan 8.180 nan 0.000 0.497 414 V N 4.750 124.798 119.914 0.223 0.000 2.407 414 V HA 0.230 4.351 4.120 0.000 0.000 0.278 414 V C 0.368 176.556 176.094 0.156 0.000 1.037 414 V CA -0.784 61.594 62.300 0.130 0.000 0.900 414 V CB 1.031 32.862 31.823 0.013 0.000 0.983 414 V HN 0.513 nan 8.190 nan 0.000 0.459 415 S N 5.289 121.049 115.700 0.100 0.000 2.499 415 S HA 0.678 5.148 4.470 0.000 0.000 0.279 415 S C -0.674 173.801 174.600 -0.208 0.000 1.219 415 S CA -0.883 57.245 58.200 -0.119 0.000 1.062 415 S CB 0.965 64.144 63.200 -0.035 0.000 0.978 415 S HN 0.684 nan 8.310 nan 0.000 0.489 416 K N 2.686 122.884 120.400 -0.337 0.000 2.397 416 K HA 0.486 4.806 4.320 0.000 0.000 0.253 416 K C -0.779 175.694 176.600 -0.212 0.000 0.932 416 K CA -0.525 55.566 56.287 -0.327 0.000 0.795 416 K CB 1.834 33.965 32.500 -0.615 0.000 1.159 416 K HN 0.547 nan 8.250 nan 0.000 0.424 417 L N 2.055 123.244 121.223 -0.056 0.000 2.464 417 L HA 0.072 4.412 4.340 0.000 0.000 0.264 417 L C 0.634 177.549 176.870 0.074 0.000 1.199 417 L CA -0.204 54.626 54.840 -0.017 0.000 0.818 417 L CB 0.505 42.572 42.059 0.014 0.000 1.102 417 L HN 0.761 nan 8.230 nan 0.000 0.473 418 D N 2.117 122.506 120.400 -0.018 0.000 2.458 418 D HA -0.061 4.579 4.640 0.000 0.000 0.243 418 D C 0.711 176.953 176.300 -0.098 0.000 1.146 418 D CA 0.034 54.005 54.000 -0.048 0.000 0.877 418 D CB 1.033 41.794 40.800 -0.066 0.000 1.176 418 D HN 0.442 nan 8.370 nan 0.000 0.461 419 K N 1.681 121.927 120.400 -0.256 0.000 2.127 419 K HA -0.199 4.122 4.320 0.000 0.000 0.208 419 K C 2.075 178.656 176.600 -0.032 0.000 1.047 419 K CA 1.848 57.929 56.287 -0.344 0.000 0.927 419 K CB -0.124 32.083 32.500 -0.488 0.000 0.716 419 K HN 0.568 nan 8.250 nan 0.000 0.450 420 S N 0.504 116.171 115.700 -0.055 0.000 2.428 420 S HA -0.111 4.359 4.470 0.000 0.000 0.230 420 S C 2.003 176.542 174.600 -0.102 0.000 1.014 420 S CA 1.399 59.571 58.200 -0.047 0.000 0.957 420 S CB -0.205 62.942 63.200 -0.088 0.000 0.784 420 S HN 0.323 nan 8.310 nan 0.000 0.499 421 S N 1.102 116.734 115.700 -0.114 0.000 2.481 421 S HA 0.178 4.648 4.470 0.000 0.000 0.231 421 S C 1.722 176.307 174.600 -0.025 0.000 0.996 421 S CA 0.464 58.593 58.200 -0.118 0.000 0.942 421 S CB -0.696 62.441 63.200 -0.105 0.000 0.768 421 S HN 0.615 nan 8.310 nan 0.000 0.520 422 I N 0.721 121.317 120.570 0.042 0.000 2.494 422 I HA 0.031 4.201 4.170 0.000 0.000 0.250 422 I C 2.224 178.401 176.117 0.100 0.000 1.112 422 I CA 0.683 62.049 61.300 0.111 0.000 1.438 422 I CB -0.250 37.900 38.000 0.249 0.000 1.111 422 I HN 0.274 nan 8.210 nan 0.000 0.431 423 L N 0.411 121.711 121.223 0.127 0.000 2.141 423 L HA -0.140 4.200 4.340 0.000 0.000 0.209 423 L C 2.668 179.589 176.870 0.085 0.000 1.094 423 L CA 1.109 56.022 54.840 0.121 0.000 0.763 423 L CB -0.562 41.613 42.059 0.194 0.000 0.908 423 L HN 0.192 nan 8.230 nan 0.000 0.437 424 R N -0.059 120.484 120.500 0.071 0.000 2.120 424 R HA -0.178 4.162 4.340 0.000 0.000 0.234 424 R C 2.171 178.580 176.300 0.181 0.000 1.123 424 R CA 1.186 57.377 56.100 0.153 0.000 0.975 424 R CB -0.195 30.114 30.300 0.015 0.000 0.866 424 R HN 0.550 nan 8.270 nan 0.000 0.446 425 Q N 0.099 119.950 119.800 0.085 0.000 2.297 425 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 425 Q C 1.981 177.982 176.000 0.003 0.000 0.962 425 Q CA 0.753 56.593 55.803 0.062 0.000 0.879 425 Q CB 0.157 28.910 28.738 0.024 0.000 0.947 425 Q HN 0.382 nan 8.270 nan 0.000 0.462 426 L N 0.042 121.242 121.223 -0.038 0.000 2.209 426 L HA -0.066 4.274 4.340 0.000 0.000 0.207 426 L C 2.334 179.123 176.870 -0.135 0.000 1.094 426 L CA 0.867 55.626 54.840 -0.135 0.000 0.790 426 L CB -0.086 41.828 42.059 -0.241 0.000 0.932 426 L HN 0.256 nan 8.230 nan 0.000 0.447 427 E N -0.618 119.528 120.200 -0.090 0.000 2.216 427 E HA -0.070 4.281 4.350 0.000 0.000 0.192 427 E C -0.032 176.331 176.600 -0.395 0.000 0.973 427 E CA 0.160 56.408 56.400 -0.254 0.000 0.851 427 E CB 0.308 29.857 29.700 -0.252 0.000 0.804 427 E HN 0.243 nan 8.360 nan 0.000 0.477 428 W N 0.177 121.468 121.300 -0.015 0.000 2.706 428 W HA 0.503 5.164 4.660 0.000 0.000 0.346 428 W C -0.495 176.051 176.519 0.045 0.000 1.071 428 W CA -0.837 56.526 57.345 0.030 0.000 1.206 428 W CB 1.888 31.398 29.460 0.082 0.000 1.413 428 W HN -0.276 nan 8.180 nan 0.000 0.542 429 S N 1.644 117.530 115.700 0.310 0.000 2.619 429 S HA 0.358 4.829 4.470 0.000 0.000 0.280 429 S C -1.112 173.534 174.600 0.078 0.000 1.150 429 S CA -0.912 57.376 58.200 0.146 0.000 0.978 429 S CB 0.806 64.021 63.200 0.025 0.000 1.041 429 S HN 0.441 nan 8.310 nan 0.000 0.485 430 K N 3.528 123.878 120.400 -0.083 0.000 2.338 430 K HA 0.295 4.616 4.320 0.000 0.000 0.290 430 K C 0.695 177.195 176.600 -0.167 0.000 1.069 430 K CA -0.062 55.992 56.287 -0.387 0.000 0.941 430 K CB 0.207 32.404 32.500 -0.505 0.000 1.023 430 K HN 0.786 nan 8.250 nan 0.000 0.477 431 T N -0.128 114.373 114.554 -0.088 0.000 2.888 431 T HA 0.147 4.497 4.350 0.000 0.000 0.283 431 T C 1.240 175.923 174.700 -0.029 0.000 1.013 431 T CA -0.143 61.960 62.100 0.005 0.000 0.938 431 T CB 1.198 70.165 68.868 0.165 0.000 1.298 431 T HN 0.569 nan 8.240 nan 0.000 0.580 432 T N -1.779 112.764 114.554 -0.019 0.000 3.044 432 T HA 0.265 4.615 4.350 0.000 0.000 0.250 432 T C 0.842 175.504 174.700 -0.064 0.000 1.081 432 T CA -0.026 62.049 62.100 -0.042 0.000 1.040 432 T CB -0.402 68.447 68.868 -0.032 0.000 0.962 432 T HN 0.764 nan 8.240 nan 0.000 0.506 433 S N 1.318 116.960 115.700 -0.097 0.000 2.593 433 S HA 0.719 5.189 4.470 0.000 0.000 0.297 433 S C -0.436 173.995 174.600 -0.281 0.000 1.112 433 S CA -1.229 56.853 58.200 -0.196 0.000 1.043 433 S CB 1.534 64.582 63.200 -0.255 0.000 1.054 433 S HN 0.074 nan 8.310 nan 0.000 0.516 434 R N 2.041 122.405 120.500 -0.227 0.000 2.308 434 R HA 0.330 4.670 4.340 0.000 0.000 0.305 434 R C -0.388 175.765 176.300 -0.245 0.000 1.053 434 R CA -0.140 55.872 56.100 -0.147 0.000 0.957 434 R CB -0.022 30.240 30.300 -0.063 0.000 1.022 434 R HN 0.746 nan 8.270 nan 0.000 0.461 435 H N 3.866 122.952 119.070 0.026 0.000 2.504 435 H HA 0.201 4.758 4.556 0.000 0.000 0.322 435 H C 0.893 176.244 175.328 0.038 0.000 1.055 435 H CA -0.633 55.437 56.048 0.037 0.000 1.231 435 H CB 1.818 31.615 29.762 0.058 0.000 1.417 435 H HN 0.201 nan 8.280 nan 0.000 0.472 436 M N 2.105 121.778 119.600 0.122 0.000 2.562 436 M HA 0.009 4.489 4.480 0.000 0.000 0.257 436 M C 0.744 177.095 176.300 0.085 0.000 1.099 436 M CA 0.479 55.827 55.300 0.080 0.000 1.099 436 M CB -0.443 32.185 32.600 0.047 0.000 1.427 436 M HN 0.334 nan 8.290 nan 0.000 0.489 437 V N -2.922 117.058 119.914 0.111 0.000 3.160 437 V HA 0.550 4.670 4.120 0.000 0.000 0.310 437 V C -0.158 176.002 176.094 0.109 0.000 1.181 437 V CA -1.514 60.841 62.300 0.092 0.000 1.047 437 V CB 2.195 34.061 31.823 0.071 0.000 1.068 437 V HN -0.004 nan 8.190 nan 0.000 0.441 438 I N 2.759 123.388 120.570 0.099 0.000 2.396 438 I HA 0.465 4.635 4.170 0.000 0.000 0.289 438 I C 0.383 176.541 176.117 0.069 0.000 1.056 438 I CA 0.475 61.850 61.300 0.126 0.000 1.365 438 I CB 0.273 38.376 38.000 0.172 0.000 1.407 438 I HN 1.011 nan 8.210 nan 0.000 0.509 439 E N 5.183 125.393 120.200 0.016 0.000 2.454 439 E HA 0.469 4.819 4.350 0.000 0.000 0.279 439 E C -1.386 175.136 176.600 -0.129 0.000 1.029 439 E CA -1.056 55.322 56.400 -0.037 0.000 0.831 439 E CB 1.277 30.983 29.700 0.010 0.000 1.405 439 E HN 0.400 nan 8.360 nan 0.000 0.463 440 E N 0.289 120.407 120.200 -0.136 0.000 2.349 440 E HA 0.292 4.642 4.350 0.000 0.000 0.265 440 E C -0.716 175.765 176.600 -0.198 0.000 1.064 440 E CA -0.268 55.996 56.400 -0.227 0.000 0.886 440 E CB 1.702 31.243 29.700 -0.265 0.000 1.036 440 E HN 0.415 nan 8.360 nan 0.000 0.413 441 T N 0.817 115.208 114.554 -0.272 0.000 2.924 441 T HA 0.350 4.700 4.350 0.000 0.000 0.291 441 T C -0.956 173.562 174.700 -0.305 0.000 1.045 441 T CA -0.405 61.605 62.100 -0.151 0.000 1.015 441 T CB 0.545 69.374 68.868 -0.066 0.000 1.103 441 T HN 0.448 nan 8.240 nan 0.000 0.496 442 Y N 1.026 121.274 120.300 -0.088 0.000 2.706 442 Y HA 0.364 4.914 4.550 0.000 0.000 0.255 442 Y C 0.448 176.301 175.900 -0.079 0.000 1.163 442 Y CA -0.643 57.375 58.100 -0.135 0.000 1.174 442 Y CB 0.798 39.190 38.460 -0.113 0.000 1.200 442 Y HN 0.558 nan 8.280 nan 0.000 0.544 443 D N 0.692 121.125 120.400 0.054 0.000 2.772 443 D HA 0.286 4.926 4.640 0.000 0.000 0.273 443 D C 0.460 176.772 176.300 0.020 0.000 1.233 443 D CA 0.293 54.324 54.000 0.050 0.000 0.984 443 D CB -0.060 40.773 40.800 0.055 0.000 1.000 443 D HN 0.320 nan 8.370 nan 0.000 0.514 444 L N 0.276 121.512 121.223 0.022 0.000 2.693 444 L HA 0.370 4.710 4.340 0.000 0.000 0.235 444 L C 1.276 178.179 176.870 0.054 0.000 1.127 444 L CA -0.163 54.689 54.840 0.021 0.000 0.914 444 L CB 0.461 42.530 42.059 0.017 0.000 1.193 444 L HN 0.194 nan 8.230 nan 0.000 0.502 445 A N 0.988 123.848 122.820 0.066 0.000 3.118 445 A HA 0.284 4.604 4.320 0.000 0.000 0.256 445 A C 0.071 177.682 177.584 0.045 0.000 1.667 445 A CA 0.016 52.095 52.037 0.070 0.000 1.338 445 A CB -0.529 18.517 19.000 0.076 0.000 1.127 445 A HN -0.005 nan 8.150 nan 0.000 0.634 446 K N 0.417 120.835 120.400 0.030 0.000 2.371 446 K HA 0.203 4.523 4.320 0.000 0.000 0.251 446 K C 0.640 177.247 176.600 0.012 0.000 0.934 446 K CA -0.364 55.933 56.287 0.017 0.000 0.798 446 K CB 1.987 34.490 32.500 0.005 0.000 1.204 446 K HN 0.654 nan 8.250 nan 0.000 0.427 447 E N 0.733 120.942 120.200 0.015 0.000 2.265 447 E HA -0.231 4.119 4.350 0.000 0.000 0.196 447 E C 1.198 177.800 176.600 0.003 0.000 0.996 447 E CA 1.401 57.812 56.400 0.018 0.000 0.832 447 E CB 0.159 29.873 29.700 0.024 0.000 0.756 447 E HN 0.680 nan 8.360 nan 0.000 0.491 448 E N 0.738 120.934 120.200 -0.007 0.000 2.150 448 E HA -0.153 4.197 4.350 0.000 0.000 0.193 448 E C 2.272 178.849 176.600 -0.038 0.000 0.985 448 E CA 0.560 56.950 56.400 -0.017 0.000 0.814 448 E CB 0.119 29.808 29.700 -0.018 0.000 0.752 448 E HN 0.050 nan 8.360 nan 0.000 0.466 449 R N -0.092 120.378 120.500 -0.050 0.000 2.115 449 R HA -0.014 4.327 4.340 0.000 0.000 0.226 449 R C 2.180 178.377 176.300 -0.172 0.000 1.100 449 R CA 1.148 57.191 56.100 -0.096 0.000 0.980 449 R CB -0.679 29.574 30.300 -0.078 0.000 0.875 449 R HN 0.329 nan 8.270 nan 0.000 0.445 450 G N 0.314 109.049 108.800 -0.108 0.000 2.433 450 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 450 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 450 G C 1.421 176.273 174.900 -0.080 0.000 1.186 450 G CA 1.119 46.162 45.100 -0.096 0.000 0.779 450 G HN 0.331 nan 8.290 nan 0.000 0.543 451 V N -0.546 119.354 119.914 -0.023 0.000 2.548 451 V HA -0.111 4.010 4.120 0.000 0.000 0.249 451 V C 2.349 178.429 176.094 -0.025 0.000 1.055 451 V CA 2.584 64.890 62.300 0.011 0.000 1.065 451 V CB -0.254 31.588 31.823 0.031 0.000 0.681 451 V HN 0.459 nan 8.190 nan 0.000 0.462 452 Q N -0.139 119.619 119.800 -0.070 0.000 2.061 452 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 452 Q C 2.181 178.108 176.000 -0.122 0.000 0.984 452 Q CA 2.554 58.312 55.803 -0.075 0.000 0.846 452 Q CB -0.192 28.500 28.738 -0.077 0.000 0.902 452 Q HN 0.762 nan 8.270 nan 0.000 0.421 453 L N -0.068 120.985 121.223 -0.282 0.000 2.313 453 L HA -0.075 4.266 4.340 0.000 0.000 0.214 453 L C 2.018 178.798 176.870 -0.150 0.000 1.119 453 L CA 0.583 55.179 54.840 -0.406 0.000 0.809 453 L CB -0.188 41.232 42.059 -1.065 0.000 0.933 453 L HN 0.220 nan 8.230 nan 0.000 0.449 454 E N 0.158 120.351 120.200 -0.012 0.000 2.076 454 E HA -0.223 4.127 4.350 0.000 0.000 0.190 454 E C 1.944 178.665 176.600 0.201 0.000 0.979 454 E CA 0.794 57.330 56.400 0.227 0.000 0.807 454 E CB 0.181 30.056 29.700 0.292 0.000 0.761 454 E HN 0.269 nan 8.360 nan 0.000 0.454 455 E N 0.896 121.161 120.200 0.109 0.000 2.152 455 E HA -0.143 4.207 4.350 0.000 0.000 0.192 455 E C 1.821 178.485 176.600 0.106 0.000 0.983 455 E CA 0.373 56.832 56.400 0.098 0.000 0.818 455 E CB -0.096 29.639 29.700 0.058 0.000 0.758 455 E HN 0.094 nan 8.360 nan 0.000 0.467 456 L N 0.708 121.977 121.223 0.077 0.000 2.127 456 L HA -0.194 4.146 4.340 0.000 0.000 0.211 456 L C 2.069 179.029 176.870 0.150 0.000 1.089 456 L CA 1.735 56.625 54.840 0.084 0.000 0.757 456 L CB -0.317 41.751 42.059 0.014 0.000 0.899 456 L HN 0.207 nan 8.230 nan 0.000 0.434 457 Q N -1.742 118.172 119.800 0.189 0.000 2.124 457 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 457 Q C 2.203 178.450 176.000 0.411 0.000 0.977 457 Q CA 1.782 57.777 55.803 0.321 0.000 0.850 457 Q CB -0.194 28.788 28.738 0.406 0.000 0.901 457 Q HN 0.424 nan 8.270 nan 0.000 0.429 458 V N 0.748 120.822 119.914 0.266 0.000 2.307 458 V HA -0.278 3.842 4.120 0.000 0.000 0.245 458 V C 2.243 178.454 176.094 0.195 0.000 1.045 458 V CA 1.789 64.200 62.300 0.185 0.000 1.024 458 V CB -0.992 30.894 31.823 0.106 0.000 0.651 458 V HN 0.419 nan 8.190 nan 0.000 0.449 459 A N 0.190 123.124 122.820 0.190 0.000 1.865 459 A HA -0.215 4.105 4.320 0.000 0.000 0.217 459 A C 2.445 180.230 177.584 0.335 0.000 1.191 459 A CA 2.481 54.638 52.037 0.199 0.000 0.623 459 A CB -1.027 18.072 19.000 0.165 0.000 0.826 459 A HN 0.603 nan 8.150 nan 0.000 0.444 460 A N -0.284 122.794 122.820 0.430 0.000 1.940 460 A HA 0.108 4.428 4.320 0.000 0.000 0.219 460 A C 2.456 180.485 177.584 0.742 0.000 1.176 460 A CA 2.208 54.646 52.037 0.669 0.000 0.631 460 A CB -1.022 18.227 19.000 0.415 0.000 0.814 460 A HN 1.227 nan 8.150 nan 0.000 0.446 461 A N -0.356 122.834 122.820 0.616 0.000 2.070 461 A HA 0.190 4.510 4.320 0.000 0.000 0.220 461 A C 2.341 180.114 177.584 0.315 0.000 1.159 461 A CA 1.749 54.074 52.037 0.480 0.000 0.656 461 A CB -0.773 18.307 19.000 0.133 0.000 0.800 461 A HN 1.066 nan 8.150 nan 0.000 0.453 462 A N -1.214 121.729 122.820 0.204 0.000 2.019 462 A HA -0.156 4.164 4.320 0.000 0.000 0.219 462 A C 1.760 179.296 177.584 -0.081 0.000 1.164 462 A CA 1.255 53.293 52.037 0.002 0.000 0.644 462 A CB -0.745 18.183 19.000 -0.120 0.000 0.805 462 A HN 0.684 nan 8.150 nan 0.000 0.449 463 H N -0.474 118.685 119.070 0.148 0.000 2.533 463 H HA 0.323 4.879 4.556 0.000 0.000 0.271 463 H C 1.244 176.677 175.328 0.175 0.000 1.000 463 H CA 0.607 56.696 56.048 0.068 0.000 1.149 463 H CB -0.300 29.351 29.762 -0.185 0.000 1.375 463 H HN 0.650 nan 8.280 nan 0.000 0.582 464 G N 0.872 109.876 108.800 0.339 0.000 2.712 464 G HA2 -0.263 3.698 3.960 0.000 0.000 0.683 464 G HA3 -0.263 3.698 3.960 0.000 0.000 0.683 464 G C 0.436 175.419 174.900 0.138 0.000 1.320 464 G CA 0.017 45.272 45.100 0.257 0.000 0.847 464 G HN 0.338 nan 8.290 nan 0.000 0.553 465 Q N -0.593 118.999 119.800 -0.347 0.000 2.084 465 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 465 Q C 2.423 178.389 176.000 -0.056 0.000 0.978 465 Q CA 2.210 57.647 55.803 -0.610 0.000 0.844 465 Q CB -0.134 28.118 28.738 -0.809 0.000 0.898 465 Q HN 0.723 nan 8.270 nan 0.000 0.426 466 E N -0.630 119.581 120.200 0.017 0.000 2.058 466 E HA -0.226 4.124 4.350 0.000 0.000 0.194 466 E C 1.661 178.377 176.600 0.194 0.000 0.997 466 E CA 1.286 57.736 56.400 0.085 0.000 0.801 466 E CB -0.203 29.529 29.700 0.054 0.000 0.746 466 E HN 0.408 nan 8.360 nan 0.000 0.450 467 F N 0.029 120.060 119.950 0.135 0.000 2.259 467 F HA -0.083 4.444 4.527 0.000 0.000 0.298 467 F C 1.804 177.779 175.800 0.291 0.000 1.088 467 F CA 1.052 59.181 58.000 0.214 0.000 1.358 467 F CB -0.289 38.817 39.000 0.178 0.000 1.040 467 F HN 0.100 nan 8.300 nan 0.000 0.505 468 F N 1.411 121.473 119.950 0.186 0.000 2.102 468 F HA -0.229 4.298 4.527 0.000 0.000 0.298 468 F C 2.180 177.991 175.800 0.018 0.000 1.105 468 F CA 1.966 60.039 58.000 0.122 0.000 1.239 468 F CB -0.766 38.380 39.000 0.244 0.000 0.991 468 F HN -0.109 nan 8.300 nan 0.000 0.474 469 N N 0.173 118.955 118.700 0.137 0.000 2.104 469 N HA -0.228 4.512 4.740 0.000 0.000 0.190 469 N C 1.831 177.329 175.510 -0.019 0.000 1.024 469 N CA 1.504 54.577 53.050 0.040 0.000 0.853 469 N CB -0.965 37.582 38.487 0.101 0.000 1.008 469 N HN 0.393 nan 8.380 nan 0.000 0.424 470 F N 1.465 121.324 119.950 -0.152 0.000 2.102 470 F HA -0.111 4.416 4.527 0.000 0.000 0.298 470 F C 2.145 177.877 175.800 -0.113 0.000 1.105 470 F CA 0.931 58.849 58.000 -0.136 0.000 1.239 470 F CB -0.487 38.400 39.000 -0.189 0.000 0.991 470 F HN -0.198 nan 8.300 nan 0.000 0.474 471 V N -1.205 118.418 119.914 -0.485 0.000 2.488 471 V HA -0.264 3.857 4.120 0.000 0.000 0.246 471 V C 2.498 178.304 176.094 -0.481 0.000 1.046 471 V CA 1.719 63.679 62.300 -0.566 0.000 1.053 471 V CB -0.604 30.876 31.823 -0.571 0.000 0.679 471 V HN 0.537 nan 8.190 nan 0.000 0.458 472 C N -0.394 118.620 119.300 -0.475 0.000 2.456 472 C HA -0.027 4.433 4.460 0.000 0.000 0.279 472 C C 2.806 177.630 174.990 -0.277 0.000 1.427 472 C CA 0.521 59.292 59.018 -0.412 0.000 1.778 472 C CB -1.148 26.258 27.740 -0.555 0.000 1.842 472 C HN 0.493 nan 8.230 nan 0.000 0.531 473 R N 1.632 121.986 120.500 -0.242 0.000 2.090 473 R HA -0.109 4.231 4.340 0.000 0.000 0.228 473 R C 2.015 178.178 176.300 -0.228 0.000 1.110 473 R CA 1.940 57.939 56.100 -0.168 0.000 0.973 473 R CB -0.392 29.861 30.300 -0.078 0.000 0.869 473 R HN 0.519 nan 8.270 nan 0.000 0.440 474 E N 0.672 120.645 120.200 -0.379 0.000 2.158 474 E HA -0.037 4.313 4.350 0.000 0.000 0.191 474 E C 2.141 178.535 176.600 -0.343 0.000 0.982 474 E CA 0.779 56.873 56.400 -0.510 0.000 0.823 474 E CB -0.289 28.727 29.700 -1.141 0.000 0.766 474 E HN 0.366 nan 8.360 nan 0.000 0.468 475 L N 0.352 121.412 121.223 -0.271 0.000 2.046 475 L HA -0.132 4.208 4.340 0.000 0.000 0.208 475 L C 2.327 179.173 176.870 -0.039 0.000 1.077 475 L CA 1.617 56.418 54.840 -0.065 0.000 0.747 475 L CB -0.324 41.726 42.059 -0.014 0.000 0.896 475 L HN 0.217 nan 8.230 nan 0.000 0.432 476 E N -0.575 119.527 120.200 -0.163 0.000 2.204 476 E HA -0.223 4.128 4.350 0.000 0.000 0.194 476 E C 2.258 178.738 176.600 -0.199 0.000 0.989 476 E CA 0.594 56.873 56.400 -0.202 0.000 0.824 476 E CB 0.031 29.624 29.700 -0.180 0.000 0.756 476 E HN 0.290 nan 8.360 nan 0.000 0.477 477 R N 0.798 121.178 120.500 -0.200 0.000 2.090 477 R HA -0.083 4.257 4.340 0.000 0.000 0.228 477 R C 1.833 177.926 176.300 -0.346 0.000 1.110 477 R CA 1.029 56.986 56.100 -0.237 0.000 0.973 477 R CB 0.137 30.311 30.300 -0.210 0.000 0.869 477 R HN 0.205 nan 8.270 nan 0.000 0.440 478 Q N -0.075 119.573 119.800 -0.254 0.000 2.515 478 Q HA -0.095 4.246 4.340 0.000 0.000 0.212 478 Q C 1.532 177.486 176.000 -0.076 0.000 0.970 478 Q CA 0.520 56.179 55.803 -0.239 0.000 0.941 478 Q CB 0.280 29.008 28.738 -0.016 0.000 0.998 478 Q HN 0.476 nan 8.270 nan 0.000 0.518 479 Q N -0.066 119.679 119.800 -0.091 0.000 2.364 479 Q HA -0.063 4.277 4.340 0.000 0.000 0.207 479 Q C 1.740 177.667 176.000 -0.121 0.000 0.970 479 Q CA 0.881 56.618 55.803 -0.110 0.000 0.888 479 Q CB 0.047 28.587 28.738 -0.329 0.000 0.951 479 Q HN 0.341 nan 8.270 nan 0.000 0.469 480 A N -0.395 122.273 122.820 -0.253 0.000 2.119 480 A HA -0.097 4.223 4.320 0.000 0.000 0.216 480 A C 0.829 178.382 177.584 -0.051 0.000 1.152 480 A CA 0.774 52.676 52.037 -0.225 0.000 0.708 480 A CB -0.036 18.748 19.000 -0.360 0.000 0.805 480 A HN 0.318 nan 8.150 nan 0.000 0.460 481 Y N -0.851 119.482 120.300 0.055 0.000 2.444 481 Y HA 0.269 4.819 4.550 0.000 0.000 0.252 481 Y C 0.235 176.175 175.900 0.066 0.000 1.091 481 Y CA -0.401 57.735 58.100 0.060 0.000 1.276 481 Y CB -0.025 38.452 38.460 0.027 0.000 1.170 481 Y HN 0.042 nan 8.280 nan 0.000 0.517 482 T N 0.724 115.417 114.554 0.231 0.000 2.971 482 T HA 0.194 4.544 4.350 0.000 0.000 0.304 482 T C -0.884 173.981 174.700 0.275 0.000 1.038 482 T CA -0.789 61.439 62.100 0.213 0.000 1.007 482 T CB 2.388 71.347 68.868 0.150 0.000 1.055 482 T HN -0.052 nan 8.240 nan 0.000 0.451 483 Q N 3.449 123.361 119.800 0.186 0.000 2.344 483 Q HA 0.529 4.870 4.340 0.000 0.000 0.253 483 Q C -1.091 175.050 176.000 0.234 0.000 1.050 483 Q CA -0.273 55.612 55.803 0.137 0.000 0.912 483 Q CB -0.028 28.754 28.738 0.073 0.000 1.258 483 Q HN 0.638 nan 8.270 nan 0.000 0.443 484 F N -0.193 119.724 119.950 -0.055 0.000 2.741 484 F HA 0.607 5.134 4.527 0.000 0.000 0.313 484 F C -1.611 174.110 175.800 -0.132 0.000 1.153 484 F CA -1.158 56.800 58.000 -0.070 0.000 0.931 484 F CB 0.817 39.783 39.000 -0.057 0.000 1.335 484 F HN 0.121 nan 8.300 nan 0.000 0.460 485 S N 0.926 116.456 115.700 -0.284 0.000 2.525 485 S HA 0.732 5.202 4.470 0.000 0.000 0.290 485 S C -1.027 173.110 174.600 -0.772 0.000 1.152 485 S CA -0.726 57.127 58.200 -0.577 0.000 1.072 485 S CB 1.729 64.608 63.200 -0.535 0.000 1.027 485 S HN 0.586 nan 8.310 nan 0.000 0.500 486 V N 3.944 123.435 119.914 -0.705 0.000 2.334 486 V HA 0.361 4.481 4.120 0.000 0.000 0.281 486 V C -1.201 174.695 176.094 -0.329 0.000 1.016 486 V CA -0.598 61.430 62.300 -0.453 0.000 0.832 486 V CB -0.005 31.617 31.823 -0.335 0.000 0.999 486 V HN 0.784 nan 8.190 nan 0.000 0.439 487 Y N 2.051 122.420 120.300 0.115 0.000 2.374 487 Y HA 0.518 5.069 4.550 0.000 0.000 0.322 487 Y C 1.207 177.262 175.900 0.257 0.000 1.275 487 Y CA -0.581 57.603 58.100 0.140 0.000 1.307 487 Y CB 0.848 39.382 38.460 0.124 0.000 1.282 487 Y HN 0.657 nan 8.280 nan 0.000 0.509 488 S N 0.057 115.963 115.700 0.343 0.000 2.608 488 S HA -0.014 4.456 4.470 0.000 0.000 0.261 488 S C 0.781 175.454 174.600 0.122 0.000 1.314 488 S CA -0.468 57.898 58.200 0.278 0.000 0.992 488 S CB 0.224 63.517 63.200 0.155 0.000 0.935 488 S HN 0.726 nan 8.310 nan 0.000 0.564 489 Y N 1.052 121.204 120.300 -0.247 0.000 2.181 489 Y HA -0.117 4.434 4.550 0.000 0.000 0.288 489 Y C 1.878 177.538 175.900 -0.400 0.000 1.146 489 Y CA 2.312 59.914 58.100 -0.829 0.000 1.164 489 Y CB -0.646 37.444 38.460 -0.616 0.000 0.982 489 Y HN 0.741 nan 8.280 nan 0.000 0.515 490 D N 0.155 120.409 120.400 -0.244 0.000 2.097 490 D HA -0.194 4.446 4.640 0.000 0.000 0.195 490 D C 2.318 178.480 176.300 -0.230 0.000 0.989 490 D CA 1.537 55.386 54.000 -0.250 0.000 0.827 490 D CB -0.572 40.180 40.800 -0.080 0.000 0.966 490 D HN 0.483 nan 8.370 nan 0.000 0.456 491 A N 1.294 124.034 122.820 -0.134 0.000 1.883 491 A HA -0.132 4.188 4.320 0.000 0.000 0.217 491 A C 2.365 179.852 177.584 -0.162 0.000 1.186 491 A CA 2.578 54.549 52.037 -0.111 0.000 0.624 491 A CB -0.813 18.172 19.000 -0.025 0.000 0.822 491 A HN 0.253 nan 8.150 nan 0.000 0.444 492 A N -0.678 122.040 122.820 -0.170 0.000 1.908 492 A HA -0.175 4.145 4.320 0.000 0.000 0.218 492 A C 2.211 179.658 177.584 -0.229 0.000 1.181 492 A CA 1.635 53.583 52.037 -0.148 0.000 0.627 492 A CB -0.456 18.472 19.000 -0.119 0.000 0.818 492 A HN 0.393 nan 8.150 nan 0.000 0.445 493 R N -0.134 120.124 120.500 -0.403 0.000 2.081 493 R HA -0.068 4.272 4.340 0.000 0.000 0.235 493 R C 2.072 178.243 176.300 -0.215 0.000 1.131 493 R CA 1.297 57.176 56.100 -0.368 0.000 0.960 493 R CB -0.650 29.330 30.300 -0.533 0.000 0.856 493 R HN 0.482 nan 8.270 nan 0.000 0.436 494 K N 0.949 121.234 120.400 -0.193 0.000 2.097 494 K HA -0.063 4.258 4.320 0.000 0.000 0.206 494 K C 2.158 178.694 176.600 -0.106 0.000 1.049 494 K CA 1.081 57.289 56.287 -0.131 0.000 0.933 494 K CB -0.199 32.230 32.500 -0.118 0.000 0.717 494 K HN 0.145 nan 8.250 nan 0.000 0.442 495 I N 0.845 121.346 120.570 -0.114 0.000 2.226 495 I HA -0.300 3.870 4.170 0.000 0.000 0.245 495 I C 2.246 178.326 176.117 -0.063 0.000 1.100 495 I CA 0.545 61.792 61.300 -0.088 0.000 1.374 495 I CB -0.230 37.714 38.000 -0.094 0.000 1.057 495 I HN 0.067 nan 8.210 nan 0.000 0.413 496 L N 0.877 122.059 121.223 -0.068 0.000 2.079 496 L HA -0.179 4.161 4.340 0.000 0.000 0.210 496 L C 2.559 179.404 176.870 -0.042 0.000 1.081 496 L CA 2.148 56.959 54.840 -0.048 0.000 0.752 496 L CB -1.156 40.867 42.059 -0.061 0.000 0.896 496 L HN 0.236 nan 8.230 nan 0.000 0.433 497 A N -1.459 121.326 122.820 -0.059 0.000 1.929 497 A HA -0.140 4.180 4.320 0.000 0.000 0.216 497 A C 1.974 179.537 177.584 -0.035 0.000 1.176 497 A CA 1.403 53.412 52.037 -0.046 0.000 0.628 497 A CB -0.453 18.512 19.000 -0.059 0.000 0.816 497 A HN 0.397 nan 8.150 nan 0.000 0.444 498 D N -0.219 120.156 120.400 -0.041 0.000 2.178 498 D HA -0.076 4.564 4.640 0.000 0.000 0.202 498 D C 2.085 178.372 176.300 -0.021 0.000 0.974 498 D CA 0.913 54.895 54.000 -0.032 0.000 0.841 498 D CB -0.247 40.530 40.800 -0.039 0.000 0.953 498 D HN 0.421 nan 8.370 nan 0.000 0.478 499 R N 0.220 120.708 120.500 -0.019 0.000 2.189 499 R HA 0.001 4.341 4.340 0.000 0.000 0.218 499 R C 1.786 178.084 176.300 -0.004 0.000 1.074 499 R CA 0.556 56.651 56.100 -0.010 0.000 0.991 499 R CB 0.081 30.377 30.300 -0.007 0.000 0.883 499 R HN -0.097 nan 8.270 nan 0.000 0.457 500 K N 1.055 121.452 120.400 -0.004 0.000 2.515 500 K HA -0.039 4.281 4.320 0.000 0.000 0.196 500 K C 0.351 176.953 176.600 0.003 0.000 1.038 500 K CA 0.664 56.953 56.287 0.003 0.000 0.967 500 K CB 0.135 32.638 32.500 0.005 0.000 0.780 500 K HN 0.189 nan 8.250 nan 0.000 0.483 501 R N 0.000 120.499 120.500 -0.001 0.000 2.786 501 R HA 0.000 4.340 4.340 0.000 0.000 0.208 501 R CA 0.000 56.101 56.100 0.002 0.000 0.921 501 R CB 0.000 30.301 30.300 0.001 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535