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 3mf5_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASRLDLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.300 175.328 -0.047 0.000 0.993 1 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 1 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 2 M N 1.079 120.671 119.600 -0.015 0.000 2.239 2 M HA 0.102 4.582 4.480 0.000 0.000 0.348 2 M C 1.703 177.913 176.300 -0.150 0.000 1.239 2 M CA 0.323 55.592 55.300 -0.052 0.000 1.114 2 M CB 0.750 33.323 32.600 -0.045 0.000 1.641 2 M HN 0.538 nan 8.290 nan 0.000 0.453 3 S N 2.478 118.028 115.700 -0.251 0.000 2.382 3 S HA -0.071 4.399 4.470 0.000 0.000 0.228 3 S C 0.122 174.330 174.600 -0.654 0.000 1.027 3 S CA 0.895 58.826 58.200 -0.448 0.000 0.991 3 S CB -0.161 62.703 63.200 -0.559 0.000 0.823 3 S HN 0.646 nan 8.310 nan 0.000 0.469 4 Y N 0.689 120.813 120.300 -0.294 0.000 2.588 4 Y HA 0.562 5.113 4.550 0.000 0.000 0.343 4 Y C -0.055 175.512 175.900 -0.557 0.000 1.065 4 Y CA -0.885 56.899 58.100 -0.527 0.000 1.038 4 Y CB 1.984 39.928 38.460 -0.860 0.000 1.297 4 Y HN 0.133 nan 8.280 nan 0.000 0.467 5 T N -2.301 111.970 114.554 -0.472 0.000 2.893 5 T HA 0.728 5.078 4.350 0.000 0.000 0.291 5 T C -1.387 173.042 174.700 -0.453 0.000 1.028 5 T CA -0.780 61.123 62.100 -0.328 0.000 0.995 5 T CB 1.214 70.013 68.868 -0.116 0.000 1.051 5 T HN 0.560 nan 8.240 nan 0.000 0.470 6 W N 0.750 122.102 121.300 0.087 0.000 2.844 6 W HA 0.483 5.144 4.660 0.000 0.000 0.340 6 W C 1.320 177.865 176.519 0.043 0.000 1.093 6 W CA -0.790 56.591 57.345 0.060 0.000 1.212 6 W CB 2.219 31.699 29.460 0.033 0.000 1.422 6 W HN 0.899 nan 8.180 nan 0.000 0.515 7 T N -2.370 112.363 114.554 0.298 0.000 3.051 7 T HA 0.320 4.670 4.350 0.000 0.000 0.255 7 T C 1.428 176.206 174.700 0.130 0.000 1.085 7 T CA 0.896 63.096 62.100 0.167 0.000 1.109 7 T CB 0.082 69.027 68.868 0.128 0.000 0.921 7 T HN 1.266 nan 8.240 nan 0.000 0.488 8 G N 1.248 110.129 108.800 0.135 0.000 2.218 8 G HA2 0.021 3.981 3.960 0.000 0.000 0.216 8 G HA3 0.021 3.981 3.960 0.000 0.000 0.216 8 G C 0.355 175.272 174.900 0.029 0.000 0.994 8 G CA -0.138 44.996 45.100 0.057 0.000 0.637 8 G HN 1.116 nan 8.290 nan 0.000 0.505 9 A N 0.702 123.554 122.820 0.053 0.000 2.445 9 A HA 0.659 4.979 4.320 0.000 0.000 0.242 9 A C 0.797 178.384 177.584 0.006 0.000 1.075 9 A CA 0.141 52.198 52.037 0.033 0.000 0.777 9 A CB 0.230 19.260 19.000 0.050 0.000 1.013 9 A HN 0.890 nan 8.150 nan 0.000 0.493 10 L N 1.625 122.841 121.223 -0.012 0.000 2.436 10 L HA 0.238 4.578 4.340 0.000 0.000 0.265 10 L C 0.004 176.857 176.870 -0.028 0.000 1.168 10 L CA -0.130 54.688 54.840 -0.037 0.000 0.815 10 L CB 0.601 42.644 42.059 -0.028 0.000 1.109 10 L HN 0.553 nan 8.230 nan 0.000 0.462 11 I N 1.689 122.226 120.570 -0.053 0.000 2.322 11 I HA 0.103 4.273 4.170 0.000 0.000 0.292 11 I C 0.518 176.626 176.117 -0.014 0.000 1.060 11 I CA -0.092 61.191 61.300 -0.029 0.000 1.309 11 I CB 0.831 38.800 38.000 -0.051 0.000 1.415 11 I HN 0.646 nan 8.210 nan 0.000 0.492 12 T N 4.942 119.497 114.554 0.002 0.000 2.928 12 T HA 0.577 4.927 4.350 0.000 0.000 0.284 12 T C -2.381 172.332 174.700 0.021 0.000 1.008 12 T CA -1.920 60.185 62.100 0.009 0.000 1.057 12 T CB 1.636 70.509 68.868 0.008 0.000 1.018 12 T HN 0.250 nan 8.240 nan 0.000 0.493 13 P HA 0.364 nan 4.420 nan 0.000 0.279 13 P C 0.024 177.343 177.300 0.033 0.000 1.276 13 P CA -0.728 62.392 63.100 0.032 0.000 0.801 13 P CB 0.864 32.583 31.700 0.032 0.000 1.127 14 C N -0.549 118.774 119.300 0.038 0.000 2.700 14 C HA 0.571 5.031 4.460 0.000 0.000 0.297 14 C C 1.201 176.208 174.990 0.028 0.000 1.293 14 C CA 0.924 59.963 59.018 0.035 0.000 1.756 14 C CB -0.481 27.286 27.740 0.044 0.000 2.210 14 C HN 0.710 nan 8.230 nan 0.000 0.553 15 A N -0.386 122.453 122.820 0.031 0.000 2.567 15 A HA 0.778 5.098 4.320 0.000 0.000 0.289 15 A C -0.835 176.771 177.584 0.037 0.000 1.177 15 A CA 0.143 52.199 52.037 0.031 0.000 0.694 15 A CB -0.145 18.874 19.000 0.031 0.000 1.292 15 A HN 0.506 nan 8.150 nan 0.000 0.425 16 A N 0.068 122.912 122.820 0.040 0.000 2.511 16 A HA 0.500 4.820 4.320 0.000 0.000 0.242 16 A C -0.013 177.610 177.584 0.065 0.000 1.069 16 A CA 0.432 52.498 52.037 0.048 0.000 0.763 16 A CB -0.347 18.681 19.000 0.046 0.000 1.001 16 A HN 0.616 nan 8.150 nan 0.000 0.498 17 E N 1.382 121.625 120.200 0.072 0.000 2.199 17 E HA 0.398 4.748 4.350 0.000 0.000 0.269 17 E C -0.979 175.699 176.600 0.129 0.000 0.899 17 E CA -0.467 55.989 56.400 0.094 0.000 0.772 17 E CB 1.855 31.599 29.700 0.074 0.000 1.155 17 E HN 0.758 nan 8.360 nan 0.000 0.408 18 E N 0.734 121.056 120.200 0.202 0.000 2.183 18 E HA 0.187 4.537 4.350 0.000 0.000 0.271 18 E C 0.072 176.889 176.600 0.361 0.000 0.919 18 E CA -0.228 56.336 56.400 0.274 0.000 0.781 18 E CB 1.632 31.535 29.700 0.338 0.000 1.140 18 E HN 0.556 nan 8.360 nan 0.000 0.402 19 S N 2.446 118.338 115.700 0.320 0.000 2.599 19 S HA 0.060 4.531 4.470 0.000 0.000 0.236 19 S C 0.746 175.612 174.600 0.445 0.000 1.077 19 S CA -0.128 58.273 58.200 0.335 0.000 0.906 19 S CB 0.201 63.536 63.200 0.225 0.000 0.804 19 S HN 0.305 nan 8.310 nan 0.000 0.497 20 K N 1.501 122.096 120.400 0.325 0.000 2.270 20 K HA 0.302 4.622 4.320 0.000 0.000 0.276 20 K C -0.558 176.135 176.600 0.154 0.000 1.023 20 K CA -0.764 55.667 56.287 0.240 0.000 0.955 20 K CB 0.525 33.097 32.500 0.120 0.000 0.975 20 K HN 0.253 nan 8.250 nan 0.000 0.471 21 L N 7.192 128.492 121.223 0.127 0.000 2.615 21 L HA 0.113 4.454 4.340 0.000 0.000 0.271 21 L C -2.319 174.320 176.870 -0.385 0.000 1.183 21 L CA -0.815 53.923 54.840 -0.169 0.000 0.933 21 L CB 0.019 42.107 42.059 0.047 0.000 1.199 21 L HN 0.542 nan 8.230 nan 0.000 0.487 22 P HA 0.226 nan 4.420 nan 0.000 0.275 22 P C -0.976 176.096 177.300 -0.380 0.000 1.227 22 P CA -0.143 62.673 63.100 -0.472 0.000 0.781 22 P CB 0.629 31.993 31.700 -0.559 0.000 0.906 23 I N 3.012 123.411 120.570 -0.286 0.000 2.433 23 I HA 0.370 4.540 4.170 0.000 0.000 0.292 23 I C 0.493 176.495 176.117 -0.192 0.000 1.001 23 I CA -0.651 60.483 61.300 -0.276 0.000 1.119 23 I CB 1.312 39.128 38.000 -0.307 0.000 1.289 23 I HN 0.487 nan 8.210 nan 0.000 0.438 24 N N 4.284 122.886 118.700 -0.163 0.000 3.283 24 N HA 0.455 5.195 4.740 0.000 0.000 0.338 24 N C 0.427 175.888 175.510 -0.081 0.000 1.517 24 N CA -0.443 52.540 53.050 -0.112 0.000 0.733 24 N CB 0.586 39.009 38.487 -0.108 0.000 1.797 24 N HN 0.391 nan 8.380 nan 0.000 0.637 25 A N -0.659 122.126 122.820 -0.059 0.000 2.121 25 A HA 0.112 4.432 4.320 0.000 0.000 0.218 25 A C 1.704 179.270 177.584 -0.030 0.000 1.154 25 A CA 0.908 52.921 52.037 -0.040 0.000 0.679 25 A CB -0.908 18.070 19.000 -0.037 0.000 0.795 25 A HN 0.548 nan 8.150 nan 0.000 0.458 26 L N -1.494 119.710 121.223 -0.032 0.000 2.513 26 L HA 0.046 4.386 4.340 0.000 0.000 0.222 26 L C 2.418 179.321 176.870 0.055 0.000 1.096 26 L CA 0.485 55.324 54.840 -0.002 0.000 0.857 26 L CB -0.224 41.810 42.059 -0.042 0.000 1.026 26 L HN 0.188 nan 8.230 nan 0.000 0.469 27 S N 0.897 116.600 115.700 0.006 0.000 2.359 27 S HA -0.185 4.286 4.470 0.000 0.000 0.223 27 S C 1.717 176.369 174.600 0.087 0.000 1.039 27 S CA 1.757 59.959 58.200 0.004 0.000 1.042 27 S CB -0.354 62.761 63.200 -0.143 0.000 0.915 27 S HN 0.460 nan 8.310 nan 0.000 0.439 28 N N 1.518 120.284 118.700 0.110 0.000 2.272 28 N HA -0.081 4.659 4.740 0.000 0.000 0.185 28 N C 1.904 177.449 175.510 0.058 0.000 1.014 28 N CA 1.338 54.469 53.050 0.135 0.000 0.870 28 N CB -0.572 37.977 38.487 0.103 0.000 0.975 28 N HN 0.611 nan 8.380 nan 0.000 0.433 29 S N -0.398 115.332 115.700 0.049 0.000 2.447 29 S HA -0.037 4.433 4.470 0.000 0.000 0.233 29 S C 1.789 176.418 174.600 0.047 0.000 1.006 29 S CA 0.399 58.606 58.200 0.012 0.000 0.957 29 S CB -0.152 63.068 63.200 0.033 0.000 0.773 29 S HN 0.213 nan 8.310 nan 0.000 0.507 30 L N 0.075 121.340 121.223 0.069 0.000 2.189 30 L HA 0.592 4.932 4.340 0.000 0.000 0.199 30 L C 0.215 177.143 176.870 0.096 0.000 1.074 30 L CA 0.957 55.821 54.840 0.040 0.000 0.783 30 L CB 0.073 41.940 42.059 -0.321 0.000 0.955 30 L HN 0.528 nan 8.230 nan 0.000 0.460 31 L N -1.172 120.094 121.223 0.071 0.000 2.526 31 L HA 0.379 4.720 4.340 0.000 0.000 0.263 31 L C 0.384 177.273 176.870 0.032 0.000 0.943 31 L CA -0.438 54.431 54.840 0.048 0.000 0.859 31 L CB 1.608 43.723 42.059 0.094 0.000 1.313 31 L HN -0.010 nan 8.230 nan 0.000 0.406 32 R N 1.167 121.567 120.500 -0.167 0.000 2.206 32 R HA 0.163 4.503 4.340 0.000 0.000 0.198 32 R C -0.024 175.998 176.300 -0.464 0.000 0.986 32 R CA 0.241 56.147 56.100 -0.324 0.000 1.029 32 R CB 0.151 30.301 30.300 -0.251 0.000 0.966 32 R HN 0.650 nan 8.270 nan 0.000 0.487 33 H N 0.592 119.529 119.070 -0.220 0.000 2.799 33 H HA 0.090 4.646 4.556 0.000 0.000 0.225 33 H C 0.457 175.757 175.328 -0.046 0.000 1.904 33 H CA -0.371 55.589 56.048 -0.147 0.000 1.344 33 H CB -0.032 29.706 29.762 -0.041 0.000 1.744 33 H HN 0.343 nan 8.280 nan 0.000 0.542 34 H N 0.457 119.620 119.070 0.154 0.000 2.387 34 H HA -0.154 4.402 4.556 0.000 0.000 0.299 34 H C 1.538 176.943 175.328 0.128 0.000 1.099 34 H CA 0.787 56.902 56.048 0.113 0.000 1.315 34 H CB 0.245 30.048 29.762 0.069 0.000 1.380 34 H HN 0.476 nan 8.280 nan 0.000 0.513 35 N N 0.477 119.301 118.700 0.206 0.000 2.519 35 N HA -0.097 4.643 4.740 0.000 0.000 0.186 35 N C 1.365 176.977 175.510 0.170 0.000 1.062 35 N CA 0.942 54.087 53.050 0.158 0.000 0.910 35 N CB -0.038 38.503 38.487 0.091 0.000 0.958 35 N HN 0.513 nan 8.380 nan 0.000 0.445 36 M N -0.250 119.463 119.600 0.187 0.000 2.506 36 M HA 0.065 4.545 4.480 0.000 0.000 0.260 36 M C 0.013 176.481 176.300 0.281 0.000 1.104 36 M CA 0.385 55.806 55.300 0.202 0.000 1.112 36 M CB 0.546 33.249 32.600 0.173 0.000 1.401 36 M HN -0.233 nan 8.290 nan 0.000 0.473 37 V N 1.234 121.321 119.914 0.289 0.000 2.427 37 V HA 0.327 4.447 4.120 0.000 0.000 0.286 37 V C -0.786 175.547 176.094 0.399 0.000 1.034 37 V CA -0.729 61.748 62.300 0.295 0.000 0.893 37 V CB 0.693 32.670 31.823 0.257 0.000 0.982 37 V HN 0.313 nan 8.190 nan 0.000 0.452 38 Y N 2.523 122.973 120.300 0.250 0.000 2.588 38 Y HA 0.920 5.470 4.550 0.000 0.000 0.343 38 Y C -0.432 175.548 175.900 0.133 0.000 1.065 38 Y CA -1.481 56.771 58.100 0.253 0.000 1.038 38 Y CB 1.531 40.100 38.460 0.182 0.000 1.297 38 Y HN 0.701 nan 8.280 nan 0.000 0.467 39 A N 1.407 124.258 122.820 0.052 0.000 2.337 39 A HA 0.696 5.016 4.320 0.000 0.000 0.329 39 A C -0.111 177.519 177.584 0.077 0.000 1.146 39 A CA -0.377 51.485 52.037 -0.291 0.000 0.800 39 A CB 0.517 19.065 19.000 -0.752 0.000 1.220 39 A HN 1.081 nan 8.150 nan 0.000 0.472 40 T N -0.065 114.537 114.554 0.080 0.000 2.913 40 T HA 0.568 4.918 4.350 0.000 0.000 0.297 40 T C 0.400 175.151 174.700 0.084 0.000 1.029 40 T CA 0.361 62.572 62.100 0.185 0.000 1.104 40 T CB 0.800 69.797 68.868 0.214 0.000 0.964 40 T HN 1.385 nan 8.240 nan 0.000 0.532 41 T N -1.975 112.634 114.554 0.091 0.000 2.864 41 T HA 0.481 4.832 4.350 0.000 0.000 0.289 41 T C 1.451 176.178 174.700 0.046 0.000 1.082 41 T CA -0.225 61.911 62.100 0.061 0.000 1.009 41 T CB 1.220 70.130 68.868 0.071 0.000 1.234 41 T HN 0.751 nan 8.240 nan 0.000 0.526 42 S N -0.136 115.584 115.700 0.033 0.000 2.469 42 S HA -0.125 4.345 4.470 0.000 0.000 0.238 42 S C 1.883 176.485 174.600 0.003 0.000 0.998 42 S CA 0.545 58.755 58.200 0.016 0.000 0.957 42 S CB -0.695 62.515 63.200 0.016 0.000 0.764 42 S HN 0.704 nan 8.310 nan 0.000 0.514 43 R N 1.378 121.886 120.500 0.014 0.000 2.127 43 R HA -0.071 4.270 4.340 0.000 0.000 0.238 43 R C 2.203 178.497 176.300 -0.009 0.000 1.134 43 R CA 1.643 57.746 56.100 0.004 0.000 0.975 43 R CB -0.396 29.915 30.300 0.018 0.000 0.865 43 R HN 0.730 nan 8.270 nan 0.000 0.447 44 S N -1.094 114.606 115.700 -0.000 0.000 2.556 44 S HA 0.196 4.666 4.470 0.000 0.000 0.216 44 S C 1.712 176.291 174.600 -0.036 0.000 0.970 44 S CA 0.244 58.436 58.200 -0.014 0.000 0.912 44 S CB 0.899 64.103 63.200 0.007 0.000 0.790 44 S HN 0.289 nan 8.310 nan 0.000 0.504 45 A N 2.133 124.925 122.820 -0.046 0.000 1.940 45 A HA 0.125 4.445 4.320 0.000 0.000 0.219 45 A C 2.282 179.771 177.584 -0.158 0.000 1.176 45 A CA 1.586 53.571 52.037 -0.085 0.000 0.631 45 A CB -1.685 17.266 19.000 -0.081 0.000 0.814 45 A HN 0.657 nan 8.150 nan 0.000 0.446 46 G N -0.328 108.380 108.800 -0.154 0.000 2.442 46 G HA2 -0.169 3.792 3.960 0.000 0.000 0.219 46 G HA3 -0.169 3.792 3.960 0.000 0.000 0.219 46 G C 1.449 176.242 174.900 -0.178 0.000 1.141 46 G CA 1.278 46.258 45.100 -0.200 0.000 0.763 46 G HN 0.529 nan 8.290 nan 0.000 0.554 47 L N 0.347 121.503 121.223 -0.111 0.000 2.109 47 L HA 0.240 4.580 4.340 0.000 0.000 0.207 47 L C 2.644 179.472 176.870 -0.071 0.000 1.086 47 L CA 1.670 56.463 54.840 -0.077 0.000 0.760 47 L CB -0.529 41.501 42.059 -0.048 0.000 0.910 47 L HN 0.164 nan 8.230 nan 0.000 0.437 48 R N -0.221 120.233 120.500 -0.077 0.000 2.081 48 R HA -0.151 4.190 4.340 0.000 0.000 0.235 48 R C 2.262 178.508 176.300 -0.090 0.000 1.131 48 R CA 1.803 57.873 56.100 -0.051 0.000 0.960 48 R CB -0.538 29.741 30.300 -0.036 0.000 0.856 48 R HN 0.551 nan 8.270 nan 0.000 0.436 49 Q N 0.090 119.741 119.800 -0.247 0.000 2.096 49 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 49 Q C 1.978 177.883 176.000 -0.158 0.000 0.993 49 Q CA 2.364 57.901 55.803 -0.444 0.000 0.862 49 Q CB -0.137 27.995 28.738 -1.010 0.000 0.915 49 Q HN 0.365 nan 8.270 nan 0.000 0.416 50 K N 0.634 120.967 120.400 -0.111 0.000 2.026 50 K HA -0.158 4.162 4.320 0.000 0.000 0.208 50 K C 2.039 178.710 176.600 0.119 0.000 1.048 50 K CA 1.348 57.646 56.287 0.018 0.000 0.929 50 K CB -0.074 32.423 32.500 -0.006 0.000 0.713 50 K HN 0.102 nan 8.250 nan 0.000 0.439 51 K N 0.713 121.173 120.400 0.100 0.000 2.057 51 K HA -0.110 4.210 4.320 0.000 0.000 0.207 51 K C 2.061 178.849 176.600 0.312 0.000 1.049 51 K CA 1.619 58.005 56.287 0.167 0.000 0.931 51 K CB -0.166 32.399 32.500 0.108 0.000 0.714 51 K HN 0.146 nan 8.250 nan 0.000 0.440 52 V N -1.177 118.898 119.914 0.268 0.000 3.461 52 V HA 0.015 4.135 4.120 0.000 0.000 0.267 52 V C 0.438 176.694 176.094 0.270 0.000 1.186 52 V CA 0.410 62.901 62.300 0.318 0.000 1.154 52 V CB -0.345 31.607 31.823 0.214 0.000 0.802 52 V HN -0.009 nan 8.190 nan 0.000 0.474 53 T N 4.384 119.141 114.554 0.340 0.000 2.738 53 T HA 0.702 5.052 4.350 0.000 0.000 0.298 53 T C -0.734 174.145 174.700 0.298 0.000 0.962 53 T CA -0.018 62.263 62.100 0.302 0.000 0.972 53 T CB 0.154 69.314 68.868 0.486 0.000 0.928 53 T HN 0.630 nan 8.240 nan 0.000 0.474 54 F N -0.283 119.776 119.950 0.182 0.000 2.741 54 F HA 0.632 5.160 4.527 0.000 0.000 0.311 54 F C -1.095 174.758 175.800 0.089 0.000 1.149 54 F CA -1.706 56.365 58.000 0.118 0.000 0.930 54 F CB 0.681 39.741 39.000 0.099 0.000 1.312 54 F HN 0.203 nan 8.300 nan 0.000 0.450 55 D N 0.796 121.386 120.400 0.317 0.000 2.304 55 D HA 0.480 5.120 4.640 0.000 0.000 0.250 55 D C -0.878 175.583 176.300 0.268 0.000 1.107 55 D CA 0.052 54.179 54.000 0.211 0.000 0.885 55 D CB 0.855 41.755 40.800 0.167 0.000 1.192 55 D HN 0.567 nan 8.370 nan 0.000 0.436 56 R N 2.302 122.909 120.500 0.179 0.000 2.494 56 R HA 0.596 4.936 4.340 0.000 0.000 0.305 56 R C -0.826 175.497 176.300 0.039 0.000 0.959 56 R CA -0.529 55.653 56.100 0.138 0.000 0.864 56 R CB 1.257 31.605 30.300 0.081 0.000 1.159 56 R HN 0.378 nan 8.270 nan 0.000 0.446 57 L N 1.943 123.172 121.223 0.011 0.000 2.346 57 L HA 0.554 4.894 4.340 0.000 0.000 0.274 57 L C -0.425 176.403 176.870 -0.071 0.000 1.007 57 L CA -0.757 54.045 54.840 -0.063 0.000 0.818 57 L CB 2.142 44.184 42.059 -0.028 0.000 1.284 57 L HN 0.446 nan 8.230 nan 0.000 0.424 58 Q N 1.767 121.497 119.800 -0.116 0.000 2.285 58 Q HA 0.532 4.872 4.340 0.000 0.000 0.269 58 Q C -1.738 174.200 176.000 -0.104 0.000 1.030 58 Q CA -0.478 55.266 55.803 -0.099 0.000 0.788 58 Q CB 3.079 31.740 28.738 -0.129 0.000 1.266 58 Q HN 0.396 nan 8.270 nan 0.000 0.438 59 V N 5.521 125.395 119.914 -0.068 0.000 2.376 59 V HA 0.415 4.535 4.120 0.000 0.000 0.287 59 V C -0.616 175.464 176.094 -0.024 0.000 1.015 59 V CA -0.525 61.738 62.300 -0.062 0.000 0.834 59 V CB 1.303 33.090 31.823 -0.059 0.000 1.001 59 V HN 0.668 nan 8.190 nan 0.000 0.428 60 L N 5.759 126.928 121.223 -0.090 0.000 2.287 60 L HA 0.621 4.962 4.340 0.000 0.000 0.287 60 L C -0.091 176.775 176.870 -0.008 0.000 1.022 60 L CA -0.549 54.206 54.840 -0.142 0.000 0.814 60 L CB 1.508 43.288 42.059 -0.464 0.000 1.217 60 L HN 0.678 nan 8.230 nan 0.000 0.420 61 D N 0.480 120.955 120.400 0.124 0.000 2.588 61 D HA 0.143 4.783 4.640 0.000 0.000 0.268 61 D C 0.283 176.644 176.300 0.102 0.000 1.176 61 D CA -0.616 53.444 54.000 0.100 0.000 1.080 61 D CB 0.810 41.678 40.800 0.113 0.000 1.186 61 D HN 0.315 nan 8.370 nan 0.000 0.619 62 D N -1.189 119.208 120.400 -0.004 0.000 2.144 62 D HA -0.150 4.490 4.640 0.000 0.000 0.200 62 D C 1.771 178.069 176.300 -0.003 0.000 0.978 62 D CA 1.079 55.054 54.000 -0.042 0.000 0.833 62 D CB -0.097 40.630 40.800 -0.122 0.000 0.961 62 D HN 0.414 nan 8.370 nan 0.000 0.470 63 H N -0.068 119.066 119.070 0.106 0.000 2.352 63 H HA -0.170 4.387 4.556 0.000 0.000 0.299 63 H C 2.043 177.409 175.328 0.063 0.000 1.097 63 H CA 1.017 57.120 56.048 0.091 0.000 1.311 63 H CB -0.765 29.077 29.762 0.133 0.000 1.377 63 H HN 0.328 nan 8.280 nan 0.000 0.504 64 Y N 1.857 122.194 120.300 0.061 0.000 2.070 64 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 64 Y C 2.791 178.637 175.900 -0.090 0.000 1.148 64 Y CA 1.816 59.822 58.100 -0.157 0.000 1.125 64 Y CB -0.137 38.137 38.460 -0.309 0.000 0.975 64 Y HN -0.044 nan 8.280 nan 0.000 0.492 65 R N 0.036 120.612 120.500 0.127 0.000 2.120 65 R HA -0.152 4.188 4.340 0.000 0.000 0.234 65 R C 1.764 178.044 176.300 -0.033 0.000 1.123 65 R CA 1.428 57.548 56.100 0.034 0.000 0.975 65 R CB -0.305 30.047 30.300 0.087 0.000 0.866 65 R HN 0.433 nan 8.270 nan 0.000 0.446 66 D N 0.010 120.408 120.400 -0.004 0.000 2.097 66 D HA -0.126 4.515 4.640 0.000 0.000 0.195 66 D C 1.956 178.239 176.300 -0.029 0.000 0.989 66 D CA 1.077 55.076 54.000 -0.000 0.000 0.827 66 D CB -0.259 40.566 40.800 0.042 0.000 0.966 66 D HN -0.018 nan 8.370 nan 0.000 0.456 67 V N 1.083 120.961 119.914 -0.060 0.000 2.343 67 V HA -0.209 3.911 4.120 0.000 0.000 0.247 67 V C 2.463 178.488 176.094 -0.115 0.000 1.051 67 V CA 1.074 63.322 62.300 -0.087 0.000 1.036 67 V CB -0.471 31.268 31.823 -0.141 0.000 0.654 67 V HN 0.139 nan 8.190 nan 0.000 0.451 68 L N 0.465 121.556 121.223 -0.220 0.000 2.042 68 L HA -0.196 4.144 4.340 0.000 0.000 0.210 68 L C 2.405 179.211 176.870 -0.107 0.000 1.076 68 L CA 2.199 56.909 54.840 -0.217 0.000 0.749 68 L CB -0.859 41.007 42.059 -0.322 0.000 0.893 68 L HN 0.253 nan 8.230 nan 0.000 0.432 69 K N -0.568 119.787 120.400 -0.074 0.000 2.063 69 K HA -0.222 4.098 4.320 0.000 0.000 0.208 69 K C 1.949 178.533 176.600 -0.027 0.000 1.048 69 K CA 1.936 58.199 56.287 -0.039 0.000 0.928 69 K CB -0.081 32.405 32.500 -0.023 0.000 0.713 69 K HN 0.520 nan 8.250 nan 0.000 0.442 70 E N 0.068 120.257 120.200 -0.019 0.000 2.072 70 E HA -0.184 4.166 4.350 0.000 0.000 0.191 70 E C 2.085 178.685 176.600 -0.001 0.000 0.985 70 E CA 1.497 57.897 56.400 0.000 0.000 0.801 70 E CB -0.058 29.654 29.700 0.020 0.000 0.750 70 E HN 0.330 nan 8.360 nan 0.000 0.452 71 M N 0.609 120.206 119.600 -0.005 0.000 2.117 71 M HA -0.181 4.299 4.480 0.000 0.000 0.262 71 M C 2.160 178.435 176.300 -0.040 0.000 1.065 71 M CA 1.511 56.801 55.300 -0.017 0.000 1.114 71 M CB -0.152 32.438 32.600 -0.016 0.000 1.361 71 M HN -0.057 nan 8.290 nan 0.000 0.408 72 K N 0.248 120.622 120.400 -0.043 0.000 2.097 72 K HA -0.077 4.243 4.320 0.000 0.000 0.206 72 K C 2.111 178.696 176.600 -0.026 0.000 1.049 72 K CA 1.353 57.617 56.287 -0.039 0.000 0.933 72 K CB -0.259 32.218 32.500 -0.039 0.000 0.717 72 K HN 0.298 nan 8.250 nan 0.000 0.442 73 A N 1.910 124.718 122.820 -0.020 0.000 1.902 73 A HA -0.216 4.104 4.320 0.000 0.000 0.217 73 A C 1.872 179.447 177.584 -0.016 0.000 1.181 73 A CA 1.604 53.633 52.037 -0.013 0.000 0.623 73 A CB -0.267 18.729 19.000 -0.008 0.000 0.818 73 A HN 0.202 nan 8.150 nan 0.000 0.443 74 K N -0.424 119.962 120.400 -0.022 0.000 2.062 74 K HA 0.045 4.365 4.320 0.000 0.000 0.205 74 K C 2.286 178.864 176.600 -0.037 0.000 1.051 74 K CA 0.954 57.222 56.287 -0.031 0.000 0.941 74 K CB -0.311 32.163 32.500 -0.043 0.000 0.719 74 K HN 0.412 nan 8.250 nan 0.000 0.440 75 A N 1.707 124.504 122.820 -0.039 0.000 1.978 75 A HA -0.186 4.134 4.320 0.000 0.000 0.220 75 A C 2.134 179.709 177.584 -0.015 0.000 1.170 75 A CA 2.079 54.097 52.037 -0.031 0.000 0.636 75 A CB -0.706 18.277 19.000 -0.028 0.000 0.810 75 A HN 0.403 nan 8.150 nan 0.000 0.448 76 S N -0.243 115.450 115.700 -0.012 0.000 2.500 76 S HA -0.131 4.339 4.470 0.000 0.000 0.239 76 S C 1.668 176.265 174.600 -0.004 0.000 0.989 76 S CA 1.739 59.937 58.200 -0.004 0.000 0.951 76 S CB -1.122 62.076 63.200 -0.004 0.000 0.759 76 S HN 0.818 nan 8.310 nan 0.000 0.523 77 T N -0.913 113.634 114.554 -0.011 0.000 3.081 77 T HA 0.275 4.625 4.350 0.000 0.000 0.255 77 T C 0.520 175.214 174.700 -0.011 0.000 1.113 77 T CA -0.094 62.000 62.100 -0.010 0.000 1.082 77 T CB -0.452 68.407 68.868 -0.014 0.000 0.939 77 T HN 0.181 nan 8.240 nan 0.000 0.506 78 V N 1.969 121.875 119.914 -0.013 0.000 2.583 78 V HA 0.382 4.502 4.120 0.000 0.000 0.287 78 V C 0.127 176.219 176.094 -0.003 0.000 1.051 78 V CA -0.760 61.531 62.300 -0.015 0.000 1.010 78 V CB 1.149 32.958 31.823 -0.023 0.000 0.988 78 V HN 0.399 nan 8.190 nan 0.000 0.478 79 K N 3.361 123.759 120.400 -0.003 0.000 2.274 79 K HA 0.762 5.082 4.320 0.000 0.000 0.262 79 K C -0.694 175.909 176.600 0.005 0.000 0.961 79 K CA -0.399 55.891 56.287 0.005 0.000 0.833 79 K CB 1.528 34.032 32.500 0.007 0.000 1.102 79 K HN 0.851 nan 8.250 nan 0.000 0.436 80 A N 3.926 126.754 122.820 0.012 0.000 2.386 80 A HA 0.488 4.808 4.320 0.000 0.000 0.311 80 A C -1.303 176.297 177.584 0.026 0.000 1.068 80 A CA -0.961 51.084 52.037 0.013 0.000 0.743 80 A CB 0.969 19.972 19.000 0.005 0.000 1.258 80 A HN 0.836 nan 8.150 nan 0.000 0.429 81 K N 1.448 121.866 120.400 0.030 0.000 2.098 81 K HA 0.677 4.997 4.320 0.000 0.000 0.258 81 K C -1.067 175.559 176.600 0.043 0.000 0.973 81 K CA -0.723 55.584 56.287 0.034 0.000 0.898 81 K CB 1.294 33.810 32.500 0.027 0.000 1.057 81 K HN 0.378 nan 8.250 nan 0.000 0.447 82 L N 3.225 124.470 121.223 0.037 0.000 2.319 82 L HA 0.210 4.550 4.340 0.000 0.000 0.280 82 L C -0.800 176.053 176.870 -0.028 0.000 1.099 82 L CA -0.454 54.401 54.840 0.024 0.000 0.828 82 L CB 0.505 42.584 42.059 0.034 0.000 1.150 82 L HN 0.639 nan 8.230 nan 0.000 0.442 83 L N 3.652 124.843 121.223 -0.053 0.000 2.418 83 L HA 0.401 4.741 4.340 0.000 0.000 0.265 83 L C 0.612 177.377 176.870 -0.175 0.000 1.143 83 L CA 0.374 55.163 54.840 -0.085 0.000 0.809 83 L CB 1.337 43.352 42.059 -0.074 0.000 1.124 83 L HN 0.858 nan 8.230 nan 0.000 0.456 84 S N 1.335 116.941 115.700 -0.156 0.000 2.600 84 S HA 0.203 4.674 4.470 0.000 0.000 0.265 84 S C 1.307 175.761 174.600 -0.243 0.000 1.325 84 S CA -0.583 57.501 58.200 -0.193 0.000 1.002 84 S CB 0.833 63.957 63.200 -0.126 0.000 0.921 84 S HN 0.352 nan 8.310 nan 0.000 0.554 85 V N 2.050 121.787 119.914 -0.295 0.000 2.324 85 V HA -0.196 3.924 4.120 0.000 0.000 0.250 85 V C 2.803 178.772 176.094 -0.208 0.000 1.060 85 V CA 2.295 64.404 62.300 -0.319 0.000 1.042 85 V CB -1.220 30.335 31.823 -0.447 0.000 0.650 85 V HN 0.946 nan 8.190 nan 0.000 0.450 86 E N 0.557 120.664 120.200 -0.155 0.000 2.077 86 E HA -0.261 4.089 4.350 0.000 0.000 0.193 86 E C 1.971 178.500 176.600 -0.119 0.000 0.989 86 E CA 1.526 57.857 56.400 -0.115 0.000 0.800 86 E CB -0.530 29.122 29.700 -0.081 0.000 0.746 86 E HN 0.725 nan 8.360 nan 0.000 0.452 87 E N 1.178 121.301 120.200 -0.129 0.000 2.077 87 E HA -0.077 4.273 4.350 0.000 0.000 0.193 87 E C 2.118 178.608 176.600 -0.185 0.000 0.989 87 E CA 1.163 57.480 56.400 -0.139 0.000 0.800 87 E CB -0.165 29.460 29.700 -0.125 0.000 0.746 87 E HN 0.340 nan 8.360 nan 0.000 0.452 88 A N 0.636 123.341 122.820 -0.191 0.000 1.930 88 A HA -0.186 4.134 4.320 0.000 0.000 0.217 88 A C 2.387 179.868 177.584 -0.172 0.000 1.175 88 A CA 1.081 52.997 52.037 -0.202 0.000 0.627 88 A CB -0.824 18.071 19.000 -0.176 0.000 0.815 88 A HN 0.363 nan 8.150 nan 0.000 0.443 89 C N -0.237 118.977 119.300 -0.144 0.000 2.413 89 C HA -0.065 4.395 4.460 0.000 0.000 0.276 89 C C 2.552 177.475 174.990 -0.112 0.000 1.248 89 C CA 1.208 60.157 59.018 -0.115 0.000 1.742 89 C CB -0.729 26.948 27.740 -0.105 0.000 2.017 89 C HN 0.484 nan 8.230 nan 0.000 0.481 90 K N 0.742 121.074 120.400 -0.113 0.000 2.442 90 K HA 0.077 4.397 4.320 0.000 0.000 0.198 90 K C 1.408 177.957 176.600 -0.086 0.000 1.042 90 K CA 0.801 57.039 56.287 -0.082 0.000 0.958 90 K CB -0.335 32.124 32.500 -0.069 0.000 0.766 90 K HN 0.550 nan 8.250 nan 0.000 0.474 91 L N 0.909 122.028 121.223 -0.172 0.000 2.591 91 L HA 0.025 4.365 4.340 0.000 0.000 0.228 91 L C 0.293 177.066 176.870 -0.161 0.000 1.133 91 L CA 0.114 54.818 54.840 -0.227 0.000 0.880 91 L CB -0.043 41.756 42.059 -0.433 0.000 1.033 91 L HN -0.116 nan 8.230 nan 0.000 0.450 92 T N 1.869 116.339 114.554 -0.139 0.000 2.761 92 T HA 0.207 4.557 4.350 0.000 0.000 0.296 92 T C -2.328 172.212 174.700 -0.267 0.000 0.934 92 T CA -1.145 60.859 62.100 -0.161 0.000 1.091 92 T CB 0.903 69.693 68.868 -0.130 0.000 0.896 92 T HN -0.134 nan 8.240 nan 0.000 0.515 93 P HA 0.113 nan 4.420 nan 0.000 0.268 93 P C -1.683 175.272 177.300 -0.574 0.000 1.204 93 P CA -1.454 61.324 63.100 -0.538 0.000 0.768 93 P CB 0.188 31.718 31.700 -0.284 0.000 0.842 94 P HA -0.149 nan 4.420 nan 0.000 0.223 94 P C 0.317 177.215 177.300 -0.671 0.000 1.144 94 P CA 1.717 64.411 63.100 -0.677 0.000 0.783 94 P CB -0.157 31.103 31.700 -0.733 0.000 0.771 95 H N -1.831 117.093 119.070 -0.244 0.000 2.505 95 H HA 0.263 4.819 4.556 0.000 0.000 0.286 95 H C 0.657 175.889 175.328 -0.159 0.000 1.072 95 H CA -0.339 55.610 56.048 -0.164 0.000 1.141 95 H CB 0.067 29.752 29.762 -0.129 0.000 1.550 95 H HN -0.004 nan 8.280 nan 0.000 0.547 96 S N 1.358 116.978 115.700 -0.134 0.000 2.558 96 S HA 0.295 4.766 4.470 0.000 0.000 0.288 96 S C 0.735 175.263 174.600 -0.120 0.000 1.318 96 S CA -0.502 57.612 58.200 -0.143 0.000 1.056 96 S CB 0.157 63.265 63.200 -0.153 0.000 0.853 96 S HN 0.525 nan 8.310 nan 0.000 0.505 97 A N 4.813 127.539 122.820 -0.157 0.000 2.566 97 A HA 0.194 4.515 4.320 0.000 0.000 0.245 97 A C 0.567 178.111 177.584 -0.067 0.000 1.056 97 A CA -0.022 51.951 52.037 -0.107 0.000 0.757 97 A CB -0.279 18.630 19.000 -0.152 0.000 0.979 97 A HN 0.859 nan 8.150 nan 0.000 0.508 98 K N 2.543 122.903 120.400 -0.066 0.000 2.380 98 K HA 0.303 4.623 4.320 0.000 0.000 0.267 98 K C 0.422 176.918 176.600 -0.175 0.000 0.990 98 K CA 0.113 56.328 56.287 -0.121 0.000 0.946 98 K CB 0.399 32.836 32.500 -0.105 0.000 0.937 98 K HN 0.451 nan 8.250 nan 0.000 0.491 99 S N 0.478 115.947 115.700 -0.384 0.000 2.584 99 S HA 0.031 4.502 4.470 0.000 0.000 0.270 99 S C 0.690 175.084 174.600 -0.343 0.000 1.346 99 S CA -0.431 57.505 58.200 -0.441 0.000 1.018 99 S CB 0.649 63.209 63.200 -1.066 0.000 0.899 99 S HN 0.713 nan 8.310 nan 0.000 0.542 100 K N 1.551 121.740 120.400 -0.351 0.000 2.366 100 K HA 0.066 4.387 4.320 0.000 0.000 0.198 100 K C -0.012 176.211 176.600 -0.629 0.000 1.044 100 K CA 0.821 56.804 56.287 -0.507 0.000 0.973 100 K CB -0.080 32.014 32.500 -0.676 0.000 0.767 100 K HN 0.615 nan 8.250 nan 0.000 0.475 101 F N 0.524 120.370 119.950 -0.173 0.000 2.898 101 F HA 0.248 4.775 4.527 0.000 0.000 0.290 101 F C 1.032 176.747 175.800 -0.143 0.000 1.195 101 F CA -0.348 57.595 58.000 -0.095 0.000 1.387 101 F CB 0.383 39.415 39.000 0.054 0.000 0.976 101 F HN 0.024 nan 8.300 nan 0.000 0.510 102 G N 0.791 109.556 108.800 -0.058 0.000 2.198 102 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 102 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 102 G C -0.417 174.529 174.900 0.077 0.000 1.042 102 G CA 0.312 45.414 45.100 0.003 0.000 0.791 102 G HN 0.632 nan 8.290 nan 0.000 0.502 103 Y N -2.892 117.360 120.300 -0.079 0.000 2.581 103 Y HA 0.756 5.306 4.550 0.000 0.000 0.337 103 Y C 0.344 176.216 175.900 -0.045 0.000 1.108 103 Y CA -1.088 56.971 58.100 -0.067 0.000 1.033 103 Y CB 0.612 39.016 38.460 -0.093 0.000 1.318 103 Y HN 0.630 nan 8.280 nan 0.000 0.459 104 G N 0.080 108.923 108.800 0.072 0.000 3.016 104 G HA2 0.542 4.502 3.960 0.000 0.000 0.270 104 G HA3 0.542 4.502 3.960 0.000 0.000 0.270 104 G C 0.268 175.192 174.900 0.040 0.000 1.352 104 G CA -0.787 44.308 45.100 -0.010 0.000 1.060 104 G HN 1.191 nan 8.290 nan 0.000 0.538 105 A N -0.483 122.314 122.820 -0.038 0.000 1.933 105 A HA -0.015 4.305 4.320 0.000 0.000 0.218 105 A C 2.160 179.684 177.584 -0.100 0.000 1.175 105 A CA 1.967 53.956 52.037 -0.080 0.000 0.628 105 A CB -0.367 18.541 19.000 -0.154 0.000 0.814 105 A HN 0.573 nan 8.150 nan 0.000 0.444 106 K N -0.397 119.943 120.400 -0.100 0.000 2.155 106 K HA -0.092 4.228 4.320 0.000 0.000 0.203 106 K C 1.350 177.920 176.600 -0.051 0.000 1.052 106 K CA 1.202 57.428 56.287 -0.101 0.000 0.948 106 K CB -0.114 32.324 32.500 -0.103 0.000 0.728 106 K HN 0.423 nan 8.250 nan 0.000 0.448 107 D N 0.441 120.839 120.400 -0.004 0.000 2.117 107 D HA -0.136 4.504 4.640 0.000 0.000 0.197 107 D C 1.967 178.262 176.300 -0.008 0.000 0.987 107 D CA 1.005 55.015 54.000 0.016 0.000 0.829 107 D CB -0.210 40.642 40.800 0.087 0.000 0.961 107 D HN -0.066 nan 8.370 nan 0.000 0.460 108 V N 1.373 121.298 119.914 0.019 0.000 2.261 108 V HA -0.227 3.893 4.120 0.000 0.000 0.246 108 V C 2.549 178.610 176.094 -0.056 0.000 1.047 108 V CA 1.558 63.849 62.300 -0.014 0.000 1.015 108 V CB -0.353 31.490 31.823 0.035 0.000 0.642 108 V HN 0.132 nan 8.190 nan 0.000 0.446 109 R N 0.385 120.842 120.500 -0.071 0.000 2.105 109 R HA -0.133 4.207 4.340 0.000 0.000 0.239 109 R C 1.807 178.070 176.300 -0.062 0.000 1.135 109 R CA 1.512 57.563 56.100 -0.083 0.000 0.967 109 R CB -0.432 29.796 30.300 -0.120 0.000 0.861 109 R HN 0.514 nan 8.270 nan 0.000 0.442 110 N N 0.895 119.562 118.700 -0.054 0.000 2.461 110 N HA 0.033 4.773 4.740 0.000 0.000 0.188 110 N C 0.325 175.810 175.510 -0.042 0.000 1.134 110 N CA 0.342 53.367 53.050 -0.042 0.000 0.878 110 N CB 0.178 38.644 38.487 -0.035 0.000 0.972 110 N HN 0.180 nan 8.380 nan 0.000 0.456 111 L N 0.379 121.571 121.223 -0.052 0.000 3.843 111 L HA -0.228 4.112 4.340 0.000 0.000 0.411 111 L C 0.303 177.143 176.870 -0.051 0.000 1.205 111 L CA 0.019 54.826 54.840 -0.056 0.000 0.945 111 L CB -2.564 39.466 42.059 -0.048 0.000 1.929 111 L HN 0.156 nan 8.230 nan 0.000 0.934 112 S N -0.234 115.434 115.700 -0.053 0.000 2.558 112 S HA 0.173 4.643 4.470 0.000 0.000 0.288 112 S C 1.581 176.148 174.600 -0.055 0.000 1.318 112 S CA 0.111 58.284 58.200 -0.045 0.000 1.056 112 S CB 1.574 64.752 63.200 -0.037 0.000 0.853 112 S HN 0.480 nan 8.310 nan 0.000 0.505 113 S N 4.145 119.826 115.700 -0.031 0.000 2.365 113 S HA -0.261 4.209 4.470 0.000 0.000 0.225 113 S C 1.748 176.338 174.600 -0.018 0.000 1.039 113 S CA 1.416 59.604 58.200 -0.019 0.000 1.033 113 S CB -0.736 62.460 63.200 -0.007 0.000 0.887 113 S HN 0.881 nan 8.310 nan 0.000 0.447 114 K N 1.840 122.234 120.400 -0.011 0.000 2.009 114 K HA -0.119 4.201 4.320 0.000 0.000 0.210 114 K C 2.420 178.970 176.600 -0.084 0.000 1.049 114 K CA 1.391 57.701 56.287 0.037 0.000 0.929 114 K CB -0.699 31.827 32.500 0.043 0.000 0.714 114 K HN 0.435 nan 8.250 nan 0.000 0.440 115 A N 0.583 123.172 122.820 -0.386 0.000 1.858 115 A HA -0.130 4.190 4.320 0.000 0.000 0.216 115 A C 2.285 179.627 177.584 -0.404 0.000 1.190 115 A CA 1.843 53.378 52.037 -0.836 0.000 0.617 115 A CB -0.824 17.837 19.000 -0.565 0.000 0.827 115 A HN 0.193 nan 8.150 nan 0.000 0.443 116 V N 1.201 121.002 119.914 -0.188 0.000 2.332 116 V HA -0.291 3.829 4.120 0.000 0.000 0.248 116 V C 2.300 178.418 176.094 0.041 0.000 1.055 116 V CA 2.226 64.475 62.300 -0.085 0.000 1.038 116 V CB -1.050 30.756 31.823 -0.028 0.000 0.651 116 V HN 0.572 nan 8.190 nan 0.000 0.450 117 N N -0.366 118.362 118.700 0.046 0.000 2.142 117 N HA -0.151 4.589 4.740 0.000 0.000 0.186 117 N C 1.769 177.277 175.510 -0.003 0.000 1.023 117 N CA 1.579 54.660 53.050 0.052 0.000 0.852 117 N CB -0.524 37.947 38.487 -0.027 0.000 0.998 117 N HN 0.603 nan 8.380 nan 0.000 0.424 118 H N 0.581 119.591 119.070 -0.100 0.000 2.353 118 H HA 0.101 4.657 4.556 0.000 0.000 0.300 118 H C 2.064 177.368 175.328 -0.041 0.000 1.090 118 H CA 1.046 57.047 56.048 -0.078 0.000 1.327 118 H CB -0.162 29.556 29.762 -0.074 0.000 1.383 118 H HN 0.147 nan 8.280 nan 0.000 0.508 119 I N -0.470 120.124 120.570 0.040 0.000 2.226 119 I HA -0.298 3.872 4.170 0.000 0.000 0.245 119 I C 1.980 178.108 176.117 0.018 0.000 1.100 119 I CA 1.473 62.777 61.300 0.007 0.000 1.374 119 I CB -0.262 37.675 38.000 -0.104 0.000 1.057 119 I HN 0.350 nan 8.210 nan 0.000 0.413 120 H N -0.003 119.080 119.070 0.022 0.000 2.352 120 H HA -0.169 4.387 4.556 0.000 0.000 0.299 120 H C 2.525 177.906 175.328 0.089 0.000 1.097 120 H CA 1.943 58.022 56.048 0.050 0.000 1.311 120 H CB -0.016 29.741 29.762 -0.009 0.000 1.377 120 H HN 0.382 nan 8.280 nan 0.000 0.504 121 S N -0.169 115.612 115.700 0.133 0.000 2.406 121 S HA -0.104 4.367 4.470 0.000 0.000 0.228 121 S C 2.223 176.847 174.600 0.041 0.000 1.020 121 S CA 1.036 59.264 58.200 0.046 0.000 0.965 121 S CB -0.560 62.605 63.200 -0.058 0.000 0.798 121 S HN 0.152 nan 8.310 nan 0.000 0.488 122 V N 0.789 120.741 119.914 0.063 0.000 2.358 122 V HA -0.102 4.018 4.120 0.000 0.000 0.246 122 V C 2.234 178.391 176.094 0.107 0.000 1.047 122 V CA 1.661 63.995 62.300 0.058 0.000 1.035 122 V CB -1.062 30.810 31.823 0.082 0.000 0.658 122 V HN 0.705 nan 8.190 nan 0.000 0.452 123 W N 1.480 122.769 121.300 -0.018 0.000 2.335 123 W HA -0.230 4.430 4.660 0.000 0.000 0.311 123 W C 2.518 179.036 176.519 -0.001 0.000 1.213 123 W CA 2.352 59.690 57.345 -0.011 0.000 1.274 123 W CB -0.119 29.333 29.460 -0.013 0.000 1.148 123 W HN 0.237 nan 8.180 nan 0.000 0.498 124 K N 0.585 121.059 120.400 0.124 0.000 2.057 124 K HA -0.271 4.049 4.320 0.000 0.000 0.207 124 K C 1.739 178.293 176.600 -0.075 0.000 1.049 124 K CA 2.270 58.568 56.287 0.018 0.000 0.931 124 K CB -0.646 31.896 32.500 0.069 0.000 0.714 124 K HN 0.003 nan 8.250 nan 0.000 0.440 125 D N 0.343 120.708 120.400 -0.058 0.000 2.144 125 D HA -0.154 4.486 4.640 0.000 0.000 0.199 125 D C 1.995 178.220 176.300 -0.125 0.000 0.984 125 D CA 1.029 54.984 54.000 -0.075 0.000 0.834 125 D CB 0.046 40.813 40.800 -0.054 0.000 0.955 125 D HN 0.222 nan 8.370 nan 0.000 0.465 126 L N -0.151 120.958 121.223 -0.191 0.000 2.083 126 L HA -0.141 4.199 4.340 0.000 0.000 0.209 126 L C 2.451 179.145 176.870 -0.295 0.000 1.083 126 L CA 0.687 55.369 54.840 -0.264 0.000 0.752 126 L CB -0.347 41.482 42.059 -0.383 0.000 0.899 126 L HN 0.222 nan 8.230 nan 0.000 0.433 127 L N -0.887 120.127 121.223 -0.348 0.000 2.109 127 L HA -0.147 4.193 4.340 0.000 0.000 0.207 127 L C 2.326 179.105 176.870 -0.152 0.000 1.086 127 L CA 1.150 55.827 54.840 -0.270 0.000 0.760 127 L CB -0.400 41.498 42.059 -0.268 0.000 0.910 127 L HN 0.295 nan 8.230 nan 0.000 0.437 128 E N -0.931 119.195 120.200 -0.122 0.000 2.250 128 E HA -0.065 4.285 4.350 0.000 0.000 0.192 128 E C 0.235 176.794 176.600 -0.068 0.000 0.986 128 E CA 0.258 56.612 56.400 -0.077 0.000 0.849 128 E CB 0.344 30.009 29.700 -0.058 0.000 0.797 128 E HN 0.208 nan 8.360 nan 0.000 0.482 129 D N 0.302 120.654 120.400 -0.079 0.000 2.492 129 D HA 0.054 4.695 4.640 0.000 0.000 0.248 129 D C -0.116 176.139 176.300 -0.075 0.000 1.101 129 D CA -0.295 53.667 54.000 -0.064 0.000 0.840 129 D CB 1.533 42.301 40.800 -0.053 0.000 1.209 129 D HN -0.052 nan 8.370 nan 0.000 0.524 130 T N 0.393 114.910 114.554 -0.062 0.000 3.182 130 T HA 0.249 4.599 4.350 0.000 0.000 0.277 130 T C 0.918 175.591 174.700 -0.044 0.000 1.013 130 T CA -0.133 61.930 62.100 -0.063 0.000 0.900 130 T CB 0.162 68.996 68.868 -0.058 0.000 1.098 130 T HN 0.138 nan 8.240 nan 0.000 0.543 131 V N 0.287 120.179 119.914 -0.036 0.000 3.137 131 V HA 0.193 4.313 4.120 0.000 0.000 0.236 131 V C 0.974 177.060 176.094 -0.013 0.000 1.260 131 V CA 0.297 62.584 62.300 -0.021 0.000 1.244 131 V CB 0.121 31.934 31.823 -0.017 0.000 1.016 131 V HN 0.480 nan 8.190 nan 0.000 0.477 132 T N 4.076 118.621 114.554 -0.015 0.000 2.784 132 T HA 0.192 4.542 4.350 0.000 0.000 0.291 132 T C -2.447 172.255 174.700 0.003 0.000 0.942 132 T CA -0.589 61.510 62.100 -0.001 0.000 1.161 132 T CB 0.537 69.404 68.868 -0.001 0.000 0.885 132 T HN 0.169 nan 8.240 nan 0.000 0.534 133 P HA 0.134 nan 4.420 nan 0.000 0.264 133 P C -0.121 177.182 177.300 0.005 0.000 1.183 133 P CA -0.064 63.052 63.100 0.028 0.000 0.763 133 P CB 0.311 32.075 31.700 0.107 0.000 0.807 134 I N 2.525 123.080 120.570 -0.025 0.000 2.428 134 I HA 0.118 4.288 4.170 0.000 0.000 0.289 134 I C 1.002 177.104 176.117 -0.026 0.000 1.019 134 I CA -0.331 60.958 61.300 -0.018 0.000 1.351 134 I CB 0.637 38.618 38.000 -0.032 0.000 1.412 134 I HN 0.322 nan 8.210 nan 0.000 0.513 135 D N 4.272 124.671 120.400 -0.002 0.000 2.399 135 D HA 0.214 4.854 4.640 0.000 0.000 0.241 135 D C -0.377 175.890 176.300 -0.055 0.000 1.133 135 D CA 0.208 54.193 54.000 -0.024 0.000 0.890 135 D CB 0.820 41.621 40.800 0.001 0.000 1.201 135 D HN 0.608 nan 8.370 nan 0.000 0.432 136 T N -0.828 113.664 114.554 -0.103 0.000 2.903 136 T HA 0.585 4.935 4.350 0.000 0.000 0.299 136 T C -0.403 174.145 174.700 -0.253 0.000 1.093 136 T CA -0.974 61.026 62.100 -0.167 0.000 1.002 136 T CB 1.477 70.268 68.868 -0.128 0.000 1.127 136 T HN 0.214 nan 8.240 nan 0.000 0.488 137 T N 2.290 116.539 114.554 -0.510 0.000 2.837 137 T HA 0.569 4.919 4.350 0.000 0.000 0.285 137 T C -0.302 174.109 174.700 -0.481 0.000 0.984 137 T CA -0.574 61.184 62.100 -0.570 0.000 1.049 137 T CB 0.672 69.015 68.868 -0.875 0.000 0.947 137 T HN 0.715 nan 8.240 nan 0.000 0.472 138 I N 4.246 124.705 120.570 -0.184 0.000 2.354 138 I HA 0.497 4.668 4.170 0.000 0.000 0.292 138 I C -0.945 175.188 176.117 0.026 0.000 0.989 138 I CA -0.724 60.559 61.300 -0.028 0.000 1.188 138 I CB 0.562 38.602 38.000 0.067 0.000 1.342 138 I HN 0.402 nan 8.210 nan 0.000 0.457 139 M N 6.416 126.082 119.600 0.110 0.000 2.572 139 M HA 0.510 4.990 4.480 0.000 0.000 0.299 139 M C -0.546 175.817 176.300 0.105 0.000 1.205 139 M CA -0.621 54.756 55.300 0.129 0.000 0.876 139 M CB 1.837 34.574 32.600 0.228 0.000 1.728 139 M HN 0.587 nan 8.290 nan 0.000 0.458 140 A N 2.342 125.204 122.820 0.070 0.000 2.320 140 A HA 0.497 4.817 4.320 0.000 0.000 0.287 140 A C -0.071 177.550 177.584 0.061 0.000 1.181 140 A CA -0.462 51.608 52.037 0.056 0.000 0.831 140 A CB 0.238 19.258 19.000 0.033 0.000 1.102 140 A HN 0.766 nan 8.150 nan 0.000 0.513 141 K N 1.812 122.251 120.400 0.065 0.000 2.295 141 K HA 0.121 4.441 4.320 0.000 0.000 0.270 141 K C -0.595 176.015 176.600 0.017 0.000 1.011 141 K CA 0.117 56.430 56.287 0.043 0.000 0.953 141 K CB 0.550 33.082 32.500 0.055 0.000 0.956 141 K HN 0.759 nan 8.250 nan 0.000 0.477 142 N N 2.491 121.170 118.700 -0.034 0.000 2.589 142 N HA 0.095 4.835 4.740 0.000 0.000 0.232 142 N C -1.290 174.099 175.510 -0.202 0.000 1.015 142 N CA -0.279 52.712 53.050 -0.098 0.000 0.931 142 N CB 0.904 39.330 38.487 -0.100 0.000 1.150 142 N HN 0.387 nan 8.380 nan 0.000 0.512 143 E N 0.749 120.819 120.200 -0.216 0.000 2.256 143 E HA 0.450 4.800 4.350 0.000 0.000 0.267 143 E C -0.830 175.369 176.600 -0.668 0.000 0.892 143 E CA -0.981 55.168 56.400 -0.419 0.000 0.775 143 E CB 2.496 31.991 29.700 -0.341 0.000 1.207 143 E HN 0.071 nan 8.360 nan 0.000 0.420 144 V N 3.246 122.632 119.914 -0.881 0.000 2.427 144 V HA 0.452 4.573 4.120 0.000 0.000 0.286 144 V C -0.776 174.696 176.094 -1.037 0.000 1.034 144 V CA -0.220 61.584 62.300 -0.828 0.000 0.893 144 V CB 0.142 31.614 31.823 -0.585 0.000 0.982 144 V HN 0.510 nan 8.190 nan 0.000 0.452 145 F N 2.326 121.940 119.950 -0.560 0.000 2.675 145 F HA 0.634 5.161 4.527 0.000 0.000 0.324 145 F C 0.085 175.700 175.800 -0.309 0.000 1.106 145 F CA -0.757 56.990 58.000 -0.421 0.000 0.970 145 F CB 1.333 40.081 39.000 -0.419 0.000 1.385 145 F HN 0.521 nan 8.300 nan 0.000 0.489 146 C N 2.551 121.950 119.300 0.164 0.000 2.376 146 C HA 0.794 5.254 4.460 0.000 0.000 0.335 146 C C 0.020 175.217 174.990 0.345 0.000 1.229 146 C CA -0.754 58.392 59.018 0.213 0.000 1.867 146 C CB 0.072 27.894 27.740 0.136 0.000 2.319 146 C HN 0.745 nan 8.230 nan 0.000 0.515 147 V N 5.100 125.245 119.914 0.385 0.000 2.788 147 V HA 0.284 4.404 4.120 0.000 0.000 0.307 147 V C 0.138 176.318 176.094 0.144 0.000 1.069 147 V CA 0.454 62.916 62.300 0.269 0.000 1.173 147 V CB -0.289 31.615 31.823 0.135 0.000 0.925 147 V HN 1.306 nan 8.190 nan 0.000 0.492 155 K N 2.536 122.929 120.400 -0.011 0.000 2.174 155 K HA 0.488 4.808 4.320 0.000 0.000 0.275 155 K C -2.258 174.350 176.600 0.014 0.000 1.015 155 K CA -1.566 54.688 56.287 -0.055 0.000 0.933 155 K CB 1.204 33.575 32.500 -0.214 0.000 1.025 155 K HN 0.157 nan 8.250 nan 0.000 0.463 156 P HA 0.027 nan 4.420 nan 0.000 0.274 156 P C -0.559 176.773 177.300 0.052 0.000 1.246 156 P CA -0.439 62.674 63.100 0.022 0.000 0.795 156 P CB 0.625 32.322 31.700 -0.006 0.000 1.006 157 A N 2.537 125.398 122.820 0.068 0.000 2.520 157 A HA 0.082 4.402 4.320 0.000 0.000 0.235 157 A C 0.706 178.334 177.584 0.074 0.000 1.065 157 A CA 0.027 52.117 52.037 0.088 0.000 0.764 157 A CB -0.339 18.700 19.000 0.065 0.000 1.002 157 A HN 0.461 nan 8.150 nan 0.000 0.502 158 R N 0.361 120.924 120.500 0.105 0.000 2.560 158 R HA 0.516 4.856 4.340 0.000 0.000 0.270 158 R C -0.731 175.624 176.300 0.091 0.000 1.074 158 R CA -0.352 55.809 56.100 0.102 0.000 1.140 158 R CB 0.493 30.872 30.300 0.132 0.000 1.073 158 R HN 0.667 nan 8.270 nan 0.000 0.527 159 L N 2.146 123.428 121.223 0.098 0.000 2.325 159 L HA 0.540 4.880 4.340 0.000 0.000 0.278 159 L C -0.388 176.568 176.870 0.143 0.000 1.023 159 L CA -0.906 53.996 54.840 0.102 0.000 0.811 159 L CB 1.621 43.726 42.059 0.077 0.000 1.249 159 L HN 0.475 nan 8.230 nan 0.000 0.431 160 I N 2.414 123.085 120.570 0.169 0.000 2.433 160 I HA 0.496 4.667 4.170 0.000 0.000 0.292 160 I C -1.000 175.285 176.117 0.279 0.000 1.001 160 I CA -0.356 61.082 61.300 0.230 0.000 1.119 160 I CB 1.796 39.932 38.000 0.227 0.000 1.289 160 I HN 0.214 nan 8.210 nan 0.000 0.438 161 V N 8.766 128.841 119.914 0.268 0.000 2.407 161 V HA 0.545 4.665 4.120 0.000 0.000 0.291 161 V C -0.837 175.398 176.094 0.235 0.000 1.018 161 V CA -0.464 61.937 62.300 0.168 0.000 0.842 161 V CB 1.009 32.920 31.823 0.147 0.000 0.996 161 V HN 0.586 nan 8.190 nan 0.000 0.426 162 F N 5.220 125.213 119.950 0.071 0.000 2.591 162 F HA 0.939 5.466 4.527 0.000 0.000 0.309 162 F C -2.985 172.850 175.800 0.058 0.000 1.098 162 F CA -2.761 55.280 58.000 0.069 0.000 0.937 162 F CB 1.731 40.766 39.000 0.057 0.000 1.250 162 F HN 0.290 nan 8.300 nan 0.000 0.447 163 P HA 0.156 nan 4.420 nan 0.000 0.279 163 P C -0.975 176.447 177.300 0.203 0.000 1.282 163 P CA -0.143 63.023 63.100 0.110 0.000 0.788 163 P CB 1.005 32.772 31.700 0.112 0.000 1.139 164 D N -0.903 119.589 120.400 0.153 0.000 2.400 164 D HA -0.045 4.595 4.640 0.000 0.000 0.238 164 D C 1.347 177.756 176.300 0.182 0.000 1.157 164 D CA -0.276 53.831 54.000 0.177 0.000 0.889 164 D CB 0.257 41.189 40.800 0.219 0.000 1.199 164 D HN 0.120 nan 8.370 nan 0.000 0.436 165 L N 3.389 124.691 121.223 0.132 0.000 2.051 165 L HA -0.055 4.285 4.340 0.000 0.000 0.214 165 L C 2.023 178.997 176.870 0.173 0.000 1.076 165 L CA 2.628 57.531 54.840 0.104 0.000 0.758 165 L CB -1.040 41.021 42.059 0.004 0.000 0.890 165 L HN 0.652 nan 8.230 nan 0.000 0.433 166 G N -1.373 107.573 108.800 0.243 0.000 2.422 166 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 166 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 166 G C 1.506 176.516 174.900 0.183 0.000 1.146 166 G CA 1.003 46.271 45.100 0.281 0.000 0.769 166 G HN 0.365 nan 8.290 nan 0.000 0.547 167 V N 0.711 120.724 119.914 0.165 0.000 2.427 167 V HA -0.146 3.975 4.120 0.000 0.000 0.248 167 V C 2.895 179.074 176.094 0.141 0.000 1.051 167 V CA 1.781 64.163 62.300 0.137 0.000 1.048 167 V CB -0.449 31.441 31.823 0.112 0.000 0.666 167 V HN 0.325 nan 8.190 nan 0.000 0.456 168 R N -0.224 120.361 120.500 0.141 0.000 2.096 168 R HA -0.108 4.232 4.340 0.000 0.000 0.235 168 R C 2.224 178.582 176.300 0.097 0.000 1.127 168 R CA 1.389 57.564 56.100 0.126 0.000 0.968 168 R CB -0.566 29.799 30.300 0.107 0.000 0.861 168 R HN 0.433 nan 8.270 nan 0.000 0.440 169 V N 0.358 120.322 119.914 0.082 0.000 2.427 169 V HA -0.274 3.846 4.120 0.000 0.000 0.248 169 V C 2.478 178.601 176.094 0.049 0.000 1.051 169 V CA 1.463 63.782 62.300 0.031 0.000 1.048 169 V CB -0.463 31.365 31.823 0.009 0.000 0.666 169 V HN 0.436 nan 8.190 nan 0.000 0.456 170 C N -0.126 119.254 119.300 0.133 0.000 2.425 170 C HA -0.136 4.324 4.460 0.000 0.000 0.277 170 C C 2.690 177.858 174.990 0.298 0.000 1.280 170 C CA 0.864 60.048 59.018 0.277 0.000 1.744 170 C CB -0.944 27.020 27.740 0.372 0.000 1.989 170 C HN 0.613 nan 8.230 nan 0.000 0.491 171 E N 0.794 121.121 120.200 0.211 0.000 2.058 171 E HA -0.231 4.119 4.350 0.000 0.000 0.194 171 E C 2.166 178.882 176.600 0.193 0.000 0.997 171 E CA 1.255 57.787 56.400 0.220 0.000 0.801 171 E CB -0.143 29.693 29.700 0.226 0.000 0.746 171 E HN 0.626 nan 8.360 nan 0.000 0.450 172 K N 0.308 120.790 120.400 0.137 0.000 2.026 172 K HA -0.137 4.184 4.320 0.000 0.000 0.208 172 K C 2.200 178.853 176.600 0.087 0.000 1.048 172 K CA 1.461 57.813 56.287 0.109 0.000 0.929 172 K CB -0.132 32.356 32.500 -0.021 0.000 0.713 172 K HN 0.087 nan 8.250 nan 0.000 0.439 173 M N 0.277 119.886 119.600 0.015 0.000 2.073 173 M HA -0.233 4.247 4.480 0.000 0.000 0.258 173 M C 2.418 178.753 176.300 0.058 0.000 1.070 173 M CA 1.997 57.239 55.300 -0.096 0.000 1.103 173 M CB -0.364 31.980 32.600 -0.427 0.000 1.321 173 M HN 0.260 nan 8.290 nan 0.000 0.405 174 A N -0.656 122.323 122.820 0.266 0.000 1.929 174 A HA 0.014 4.335 4.320 0.000 0.000 0.216 174 A C 1.874 179.553 177.584 0.158 0.000 1.176 174 A CA 1.275 53.505 52.037 0.321 0.000 0.628 174 A CB -0.291 18.929 19.000 0.367 0.000 0.816 174 A HN 0.503 nan 8.150 nan 0.000 0.444 175 L N -3.115 118.185 121.223 0.128 0.000 2.920 175 L HA 0.191 4.531 4.340 0.000 0.000 0.257 175 L C 1.853 178.748 176.870 0.041 0.000 1.150 175 L CA -0.004 54.852 54.840 0.027 0.000 0.959 175 L CB 0.051 42.093 42.059 -0.030 0.000 1.321 175 L HN 0.449 nan 8.230 nan 0.000 0.555 176 Y N 1.566 121.871 120.300 0.008 0.000 2.081 176 Y HA -0.354 4.197 4.550 0.000 0.000 0.280 176 Y C 2.255 178.172 175.900 0.029 0.000 1.163 176 Y CA 2.352 60.466 58.100 0.023 0.000 1.135 176 Y CB 0.058 38.515 38.460 -0.005 0.000 0.970 176 Y HN 0.225 nan 8.280 nan 0.000 0.498 177 D N -0.747 119.664 120.400 0.018 0.000 2.144 177 D HA -0.158 4.482 4.640 0.000 0.000 0.199 177 D C 2.216 178.448 176.300 -0.114 0.000 0.984 177 D CA 1.330 55.294 54.000 -0.060 0.000 0.834 177 D CB -0.223 40.599 40.800 0.036 0.000 0.955 177 D HN 0.272 nan 8.370 nan 0.000 0.465 178 V N 0.532 120.385 119.914 -0.101 0.000 2.237 178 V HA -0.238 3.882 4.120 0.000 0.000 0.245 178 V C 2.737 178.723 176.094 -0.180 0.000 1.046 178 V CA 1.905 64.126 62.300 -0.131 0.000 1.007 178 V CB -0.762 30.955 31.823 -0.176 0.000 0.638 178 V HN 0.338 nan 8.190 nan 0.000 0.445 179 V N -2.188 117.595 119.914 -0.218 0.000 2.913 179 V HA -0.119 4.001 4.120 0.000 0.000 0.260 179 V C 2.030 177.970 176.094 -0.256 0.000 1.098 179 V CA 2.197 64.364 62.300 -0.222 0.000 1.121 179 V CB -0.453 31.263 31.823 -0.179 0.000 0.714 179 V HN 0.472 nan 8.190 nan 0.000 0.487 180 S N 0.160 115.697 115.700 -0.272 0.000 2.458 180 S HA 0.012 4.482 4.470 0.000 0.000 0.223 180 S C 1.848 176.354 174.600 -0.157 0.000 1.019 180 S CA 1.378 59.440 58.200 -0.230 0.000 0.937 180 S CB 0.071 63.068 63.200 -0.337 0.000 0.788 180 S HN 0.774 nan 8.310 nan 0.000 0.511 181 T N 1.550 116.009 114.554 -0.159 0.000 3.056 181 T HA 0.284 4.634 4.350 0.000 0.000 0.243 181 T C 1.678 176.282 174.700 -0.160 0.000 0.995 181 T CA -0.099 61.926 62.100 -0.125 0.000 1.091 181 T CB -0.180 68.638 68.868 -0.083 0.000 0.990 181 T HN 0.158 nan 8.240 nan 0.000 0.464 182 L N 2.078 123.202 121.223 -0.166 0.000 2.017 182 L HA -0.008 4.332 4.340 0.000 0.000 0.208 182 L C -0.984 175.723 176.870 -0.272 0.000 1.073 182 L CA 1.580 56.325 54.840 -0.159 0.000 0.745 182 L CB -0.816 41.197 42.059 -0.076 0.000 0.894 182 L HN 0.124 nan 8.230 nan 0.000 0.432 183 P HA -0.233 nan 4.420 nan 0.000 0.215 183 P C 1.335 178.200 177.300 -0.726 0.000 1.153 183 P CA 1.328 63.979 63.100 -0.749 0.000 0.853 183 P CB -0.190 30.657 31.700 -1.420 0.000 0.788 184 Q N 0.029 119.481 119.800 -0.580 0.000 2.119 184 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 184 Q C 1.981 177.863 176.000 -0.197 0.000 0.972 184 Q CA 1.426 57.073 55.803 -0.261 0.000 0.847 184 Q CB -0.730 27.951 28.738 -0.096 0.000 0.903 184 Q HN 0.074 nan 8.270 nan 0.000 0.433 185 V N 0.129 119.930 119.914 -0.188 0.000 2.358 185 V HA -0.208 3.912 4.120 0.000 0.000 0.246 185 V C 2.528 178.534 176.094 -0.146 0.000 1.047 185 V CA 1.452 63.673 62.300 -0.131 0.000 1.035 185 V CB -0.466 31.297 31.823 -0.101 0.000 0.658 185 V HN 0.132 nan 8.190 nan 0.000 0.452 186 V N -0.688 119.105 119.914 -0.201 0.000 2.379 186 V HA -0.191 3.929 4.120 0.000 0.000 0.245 186 V C 2.058 177.970 176.094 -0.303 0.000 1.044 186 V CA 2.121 64.294 62.300 -0.213 0.000 1.036 186 V CB -0.419 31.270 31.823 -0.222 0.000 0.664 186 V HN 0.476 nan 8.190 nan 0.000 0.453 187 M N -1.208 118.149 119.600 -0.405 0.000 2.382 187 M HA 0.354 4.835 4.480 0.000 0.000 0.247 187 M C 1.458 177.624 176.300 -0.224 0.000 1.104 187 M CA 0.731 55.709 55.300 -0.537 0.000 1.030 187 M CB 0.395 32.554 32.600 -0.736 0.000 1.424 187 M HN 0.456 nan 8.290 nan 0.000 0.486 188 G N 1.646 110.359 108.800 -0.146 0.000 2.611 188 G HA2 -0.403 3.557 3.960 0.000 0.000 0.301 188 G HA3 -0.403 3.557 3.960 0.000 0.000 0.301 188 G C 0.865 175.723 174.900 -0.070 0.000 1.233 188 G CA 0.897 45.956 45.100 -0.067 0.000 0.993 188 G HN 0.528 nan 8.290 nan 0.000 0.553 189 S N -0.656 115.028 115.700 -0.026 0.000 2.469 189 S HA 0.035 4.505 4.470 0.000 0.000 0.238 189 S C 2.215 176.666 174.600 -0.249 0.000 0.998 189 S CA 2.027 60.164 58.200 -0.106 0.000 0.957 189 S CB -0.177 63.062 63.200 0.065 0.000 0.764 189 S HN 1.061 nan 8.310 nan 0.000 0.514 190 S N 0.219 115.895 115.700 -0.040 0.000 2.481 190 S HA 0.100 4.570 4.470 0.000 0.000 0.231 190 S C 0.251 174.841 174.600 -0.018 0.000 0.996 190 S CA -0.024 58.203 58.200 0.044 0.000 0.942 190 S CB -0.429 62.914 63.200 0.239 0.000 0.768 190 S HN 0.702 nan 8.310 nan 0.000 0.520 191 Y N 3.127 123.274 120.300 -0.255 0.000 2.584 191 Y HA 0.456 5.006 4.550 0.000 0.000 0.351 191 Y C 1.262 176.932 175.900 -0.383 0.000 1.030 191 Y CA -1.523 56.402 58.100 -0.293 0.000 1.332 191 Y CB -0.082 38.208 38.460 -0.283 0.000 1.148 191 Y HN 0.057 nan 8.280 nan 0.000 0.528 192 G N 4.457 112.847 108.800 -0.684 0.000 2.422 192 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 192 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 192 G C 1.085 175.473 174.900 -0.853 0.000 1.140 192 G CA 0.323 45.027 45.100 -0.660 0.000 0.775 192 G HN 0.643 nan 8.290 nan 0.000 0.545 193 F N 1.348 120.591 119.950 -1.178 0.000 2.699 193 F HA 0.026 4.553 4.527 0.000 0.000 0.298 193 F C 2.834 178.384 175.800 -0.416 0.000 1.154 193 F CA 0.918 58.349 58.000 -0.949 0.000 1.457 193 F CB -0.158 38.270 39.000 -0.953 0.000 1.106 193 F HN 0.376 nan 8.300 nan 0.000 0.585 194 Q N -0.663 118.868 119.800 -0.450 0.000 2.472 194 Q HA -0.088 4.252 4.340 0.000 0.000 0.208 194 Q C -0.618 175.277 176.000 -0.174 0.000 0.958 194 Q CA 0.778 56.438 55.803 -0.238 0.000 0.932 194 Q CB -0.311 28.196 28.738 -0.386 0.000 1.007 194 Q HN 0.290 nan 8.270 nan 0.000 0.508 195 Y N 1.676 122.008 120.300 0.053 0.000 2.360 195 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 195 Y C 0.558 176.387 175.900 -0.118 0.000 1.039 195 Y CA -1.445 56.639 58.100 -0.026 0.000 1.109 195 Y CB 1.545 39.939 38.460 -0.110 0.000 1.201 195 Y HN 0.098 nan 8.280 nan 0.000 0.458 196 S N 2.479 117.998 115.700 -0.302 0.000 2.608 196 S HA 0.213 4.683 4.470 0.000 0.000 0.261 196 S C -1.985 172.312 174.600 -0.506 0.000 1.314 196 S CA -0.988 56.539 58.200 -1.121 0.000 0.992 196 S CB 1.101 63.746 63.200 -0.924 0.000 0.935 196 S HN 0.435 nan 8.310 nan 0.000 0.564 197 P HA -0.009 nan 4.420 nan 0.000 0.216 197 P C 1.696 178.929 177.300 -0.112 0.000 1.150 197 P CA 1.721 64.713 63.100 -0.180 0.000 0.843 197 P CB -0.531 31.102 31.700 -0.111 0.000 0.787 198 G N -0.360 108.345 108.800 -0.157 0.000 2.422 198 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 198 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 198 G C 1.520 176.363 174.900 -0.094 0.000 1.146 198 G CA 0.556 45.608 45.100 -0.081 0.000 0.769 198 G HN 0.316 nan 8.290 nan 0.000 0.547 199 Q N -0.611 119.113 119.800 -0.126 0.000 2.172 199 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 199 Q C 2.567 178.388 176.000 -0.298 0.000 0.964 199 Q CA 0.614 56.343 55.803 -0.122 0.000 0.855 199 Q CB -0.060 28.696 28.738 0.030 0.000 0.918 199 Q HN 0.447 nan 8.270 nan 0.000 0.444 200 R N 0.378 120.745 120.500 -0.222 0.000 2.075 200 R HA -0.110 4.230 4.340 0.000 0.000 0.232 200 R C 2.061 178.267 176.300 -0.157 0.000 1.126 200 R CA 1.050 57.008 56.100 -0.236 0.000 0.963 200 R CB -0.078 30.190 30.300 -0.052 0.000 0.858 200 R HN 0.083 nan 8.270 nan 0.000 0.435 201 V N 1.435 121.283 119.914 -0.109 0.000 2.295 201 V HA -0.245 3.875 4.120 0.000 0.000 0.246 201 V C 2.360 178.372 176.094 -0.137 0.000 1.049 201 V CA 2.250 64.491 62.300 -0.099 0.000 1.024 201 V CB -0.560 31.242 31.823 -0.035 0.000 0.648 201 V HN 0.495 nan 8.190 nan 0.000 0.447 202 E N -0.480 119.649 120.200 -0.119 0.000 2.085 202 E HA -0.280 4.070 4.350 0.000 0.000 0.194 202 E C 2.122 178.645 176.600 -0.129 0.000 0.994 202 E CA 1.747 58.079 56.400 -0.114 0.000 0.801 202 E CB -0.215 29.441 29.700 -0.074 0.000 0.743 202 E HN 0.558 nan 8.360 nan 0.000 0.453 203 F N 1.060 120.813 119.950 -0.328 0.000 2.146 203 F HA -0.115 4.412 4.527 0.000 0.000 0.298 203 F C 1.911 177.585 175.800 -0.211 0.000 1.096 203 F CA 1.209 59.014 58.000 -0.325 0.000 1.275 203 F CB -0.134 38.502 39.000 -0.606 0.000 1.008 203 F HN 0.002 nan 8.300 nan 0.000 0.480 204 L N -0.874 120.225 121.223 -0.208 0.000 2.056 204 L HA -0.208 4.132 4.340 0.000 0.000 0.207 204 L C 2.362 179.092 176.870 -0.234 0.000 1.078 204 L CA 0.974 55.677 54.840 -0.228 0.000 0.749 204 L CB -0.822 41.146 42.059 -0.152 0.000 0.901 204 L HN -0.010 nan 8.230 nan 0.000 0.433 205 V N 0.090 119.841 119.914 -0.273 0.000 2.261 205 V HA -0.274 3.846 4.120 0.000 0.000 0.246 205 V C 2.234 178.213 176.094 -0.191 0.000 1.047 205 V CA 1.940 64.052 62.300 -0.314 0.000 1.015 205 V CB -0.699 30.784 31.823 -0.566 0.000 0.642 205 V HN 0.475 nan 8.190 nan 0.000 0.446 206 N N 0.176 118.748 118.700 -0.213 0.000 2.104 206 N HA -0.148 4.592 4.740 0.000 0.000 0.190 206 N C 1.906 177.295 175.510 -0.202 0.000 1.024 206 N CA 2.018 54.962 53.050 -0.176 0.000 0.853 206 N CB -0.804 37.589 38.487 -0.156 0.000 1.008 206 N HN 0.477 nan 8.380 nan 0.000 0.424 207 T N 0.662 115.013 114.554 -0.338 0.000 2.652 207 T HA -0.166 4.184 4.350 0.000 0.000 0.267 207 T C 1.504 176.118 174.700 -0.143 0.000 1.039 207 T CA 0.854 62.752 62.100 -0.336 0.000 1.153 207 T CB -0.347 68.179 68.868 -0.569 0.000 0.863 207 T HN 0.421 nan 8.240 nan 0.000 0.428 208 W N 2.210 123.355 121.300 -0.259 0.000 2.318 208 W HA -0.150 4.510 4.660 0.000 0.000 0.313 208 W C 1.923 178.359 176.519 -0.139 0.000 1.221 208 W CA 1.407 58.643 57.345 -0.181 0.000 1.266 208 W CB -0.225 29.124 29.460 -0.185 0.000 1.150 208 W HN 0.268 nan 8.180 nan 0.000 0.496 209 K N 0.188 120.595 120.400 0.011 0.000 2.283 209 K HA -0.134 4.186 4.320 0.000 0.000 0.202 209 K C 2.159 178.696 176.600 -0.104 0.000 1.048 209 K CA 1.576 57.835 56.287 -0.046 0.000 0.948 209 K CB -0.298 32.192 32.500 -0.017 0.000 0.742 209 K HN 0.067 nan 8.250 nan 0.000 0.458 210 S N 0.403 116.028 115.700 -0.124 0.000 2.522 210 S HA 0.008 4.479 4.470 0.000 0.000 0.227 210 S C 0.536 175.055 174.600 -0.134 0.000 0.986 210 S CA 0.283 58.414 58.200 -0.115 0.000 0.929 210 S CB 0.085 63.217 63.200 -0.112 0.000 0.769 210 S HN -0.058 nan 8.310 nan 0.000 0.529 211 K N 1.738 122.018 120.400 -0.200 0.000 2.118 211 K HA 0.398 4.718 4.320 0.000 0.000 0.267 211 K C 0.598 177.081 176.600 -0.195 0.000 0.991 211 K CA -0.388 55.771 56.287 -0.213 0.000 0.916 211 K CB 1.116 33.429 32.500 -0.312 0.000 1.041 211 K HN 0.129 nan 8.250 nan 0.000 0.455 212 K N 0.957 121.272 120.400 -0.142 0.000 2.001 212 K HA -0.035 4.285 4.320 0.000 0.000 0.208 212 K C 0.278 176.799 176.600 -0.132 0.000 1.048 212 K CA 1.171 57.391 56.287 -0.111 0.000 0.932 212 K CB 0.156 32.609 32.500 -0.077 0.000 0.715 212 K HN 0.413 nan 8.250 nan 0.000 0.437 213 N N 1.307 119.918 118.700 -0.147 0.000 2.746 213 N HA 0.204 4.944 4.740 0.000 0.000 0.250 213 N C -2.850 172.527 175.510 -0.222 0.000 1.146 213 N CA -1.159 51.804 53.050 -0.144 0.000 0.828 213 N CB 1.723 40.164 38.487 -0.078 0.000 1.158 213 N HN 0.024 nan 8.380 nan 0.000 0.519 214 P HA 0.129 nan 4.420 nan 0.000 0.271 214 P C -0.320 176.672 177.300 -0.513 0.000 1.218 214 P CA -0.239 62.408 63.100 -0.754 0.000 0.780 214 P CB 1.234 31.874 31.700 -1.766 0.000 0.901 215 M N 1.876 121.255 119.600 -0.368 0.000 2.378 215 M HA 0.613 5.093 4.480 0.000 0.000 0.289 215 M C -1.252 175.033 176.300 -0.025 0.000 1.136 215 M CA -0.284 54.910 55.300 -0.177 0.000 0.917 215 M CB 2.432 34.990 32.600 -0.069 0.000 1.669 215 M HN 0.564 nan 8.290 nan 0.000 0.461 216 G N 3.783 112.660 108.800 0.130 0.000 2.619 216 G HA2 0.846 4.806 3.960 0.000 0.000 0.296 216 G HA3 0.846 4.806 3.960 0.000 0.000 0.296 216 G C -1.897 173.099 174.900 0.161 0.000 1.334 216 G CA -0.589 44.619 45.100 0.180 0.000 0.934 216 G HN 0.801 nan 8.290 nan 0.000 0.476 217 F N -0.435 119.475 119.950 -0.066 0.000 2.668 217 F HA 0.825 5.352 4.527 0.000 0.000 0.309 217 F C -0.352 175.423 175.800 -0.041 0.000 1.117 217 F CA -1.495 56.460 58.000 -0.075 0.000 0.951 217 F CB 1.522 40.458 39.000 -0.107 0.000 1.323 217 F HN 0.653 nan 8.300 nan 0.000 0.451 218 S N 0.973 116.724 115.700 0.085 0.000 2.537 218 S HA 0.674 5.145 4.470 0.000 0.000 0.301 218 S C -1.749 172.995 174.600 0.240 0.000 1.092 218 S CA -0.618 57.599 58.200 0.028 0.000 1.048 218 S CB 1.757 64.968 63.200 0.017 0.000 1.053 218 S HN 0.918 nan 8.310 nan 0.000 0.501 219 Y N 1.650 122.024 120.300 0.123 0.000 2.328 219 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 219 Y C -1.011 175.002 175.900 0.190 0.000 0.960 219 Y CA -0.766 57.489 58.100 0.258 0.000 1.134 219 Y CB 1.397 40.123 38.460 0.444 0.000 1.166 219 Y HN 0.889 nan 8.280 nan 0.000 0.464 220 D N 4.448 124.651 120.400 -0.328 0.000 2.373 220 D HA 0.242 4.882 4.640 0.000 0.000 0.227 220 D C -0.823 175.309 176.300 -0.279 0.000 1.091 220 D CA -0.147 53.746 54.000 -0.178 0.000 0.840 220 D CB 1.069 41.810 40.800 -0.097 0.000 1.060 220 D HN 0.468 nan 8.370 nan 0.000 0.502 221 T N 3.663 118.241 114.554 0.040 0.000 2.869 221 T HA 0.165 4.515 4.350 0.000 0.000 0.295 221 T C 0.406 175.198 174.700 0.154 0.000 0.987 221 T CA -0.461 61.763 62.100 0.207 0.000 1.109 221 T CB 0.745 69.965 68.868 0.587 0.000 0.932 221 T HN 0.304 nan 8.240 nan 0.000 0.518 222 R N 1.962 122.518 120.500 0.093 0.000 2.316 222 R HA 0.186 4.526 4.340 0.000 0.000 0.314 222 R C 0.174 176.574 176.300 0.167 0.000 1.069 222 R CA -0.254 55.889 56.100 0.072 0.000 0.959 222 R CB -0.381 29.904 30.300 -0.025 0.000 0.987 222 R HN 0.936 nan 8.270 nan 0.000 0.446 223 C N 6.532 125.962 119.300 0.217 0.000 3.514 223 C HA -0.185 4.275 4.460 0.000 0.000 0.286 223 C C 1.328 176.532 174.990 0.357 0.000 1.302 223 C CA 0.144 59.343 59.018 0.301 0.000 2.239 223 C CB -2.338 25.628 27.740 0.376 0.000 1.429 223 C HN 1.073 nan 8.230 nan 0.000 0.565 224 F N 1.853 121.925 119.950 0.202 0.000 2.087 224 F HA -0.158 4.370 4.527 0.000 0.000 0.299 224 F C 1.814 177.728 175.800 0.190 0.000 1.100 224 F CA 2.605 60.723 58.000 0.197 0.000 1.226 224 F CB -0.077 39.027 39.000 0.172 0.000 0.983 224 F HN 0.578 nan 8.300 nan 0.000 0.479 225 D N -0.464 120.171 120.400 0.391 0.000 2.123 225 D HA -0.163 4.477 4.640 0.000 0.000 0.196 225 D C 2.411 178.778 176.300 0.111 0.000 0.992 225 D CA 1.719 55.873 54.000 0.257 0.000 0.833 225 D CB -0.542 40.416 40.800 0.264 0.000 0.954 225 D HN 0.259 nan 8.370 nan 0.000 0.455 226 S N -0.515 115.271 115.700 0.143 0.000 2.481 226 S HA -0.087 4.383 4.470 0.000 0.000 0.231 226 S C 2.023 176.575 174.600 -0.081 0.000 0.996 226 S CA 1.231 59.416 58.200 -0.026 0.000 0.942 226 S CB -0.168 62.991 63.200 -0.068 0.000 0.768 226 S HN 0.520 nan 8.310 nan 0.000 0.520 227 T N -0.387 114.208 114.554 0.068 0.000 3.067 227 T HA 0.114 4.464 4.350 0.000 0.000 0.261 227 T C 0.648 175.280 174.700 -0.112 0.000 1.110 227 T CA 0.059 62.190 62.100 0.052 0.000 1.113 227 T CB -0.443 68.427 68.868 0.002 0.000 0.917 227 T HN 0.051 nan 8.240 nan 0.000 0.499 228 V N 4.122 123.929 119.914 -0.178 0.000 2.446 228 V HA 0.300 4.420 4.120 0.000 0.000 0.276 228 V C 1.155 177.196 176.094 -0.089 0.000 1.030 228 V CA -0.155 62.060 62.300 -0.142 0.000 1.033 228 V CB -0.110 31.663 31.823 -0.083 0.000 0.993 228 V HN 0.728 nan 8.190 nan 0.000 0.477 229 T N 0.858 115.372 114.554 -0.066 0.000 2.897 229 T HA 0.314 4.664 4.350 0.000 0.000 0.278 229 T C 1.051 175.732 174.700 -0.031 0.000 0.981 229 T CA -0.354 61.713 62.100 -0.054 0.000 0.973 229 T CB 1.469 70.303 68.868 -0.057 0.000 1.092 229 T HN 0.654 nan 8.240 nan 0.000 0.543 230 E N 0.344 120.533 120.200 -0.019 0.000 2.085 230 E HA -0.269 4.081 4.350 0.000 0.000 0.194 230 E C 1.958 178.559 176.600 0.002 0.000 0.994 230 E CA 1.609 58.011 56.400 0.002 0.000 0.801 230 E CB -0.235 29.474 29.700 0.015 0.000 0.743 230 E HN 0.762 nan 8.360 nan 0.000 0.453 231 N N 0.803 119.495 118.700 -0.013 0.000 2.036 231 N HA -0.219 4.521 4.740 0.000 0.000 0.195 231 N C 1.479 176.995 175.510 0.009 0.000 1.037 231 N CA 2.284 55.327 53.050 -0.012 0.000 0.855 231 N CB -0.166 38.293 38.487 -0.047 0.000 1.033 231 N HN 0.127 nan 8.380 nan 0.000 0.423 232 D N -0.038 120.368 120.400 0.009 0.000 2.123 232 D HA -0.140 4.500 4.640 0.000 0.000 0.196 232 D C 1.999 178.307 176.300 0.014 0.000 0.992 232 D CA 1.098 55.116 54.000 0.031 0.000 0.833 232 D CB -0.292 40.518 40.800 0.018 0.000 0.954 232 D HN 0.484 nan 8.370 nan 0.000 0.455 233 I N 0.534 121.113 120.570 0.015 0.000 2.353 233 I HA -0.172 3.998 4.170 0.000 0.000 0.248 233 I C 2.480 178.607 176.117 0.016 0.000 1.119 233 I CA 0.828 62.145 61.300 0.028 0.000 1.417 233 I CB -0.050 37.989 38.000 0.066 0.000 1.078 233 I HN -0.121 nan 8.210 nan 0.000 0.421 234 R N 0.031 120.539 120.500 0.015 0.000 2.090 234 R HA -0.066 4.274 4.340 0.000 0.000 0.228 234 R C 2.329 178.612 176.300 -0.029 0.000 1.110 234 R CA 0.955 57.059 56.100 0.007 0.000 0.973 234 R CB -0.394 29.914 30.300 0.013 0.000 0.869 234 R HN 0.199 nan 8.270 nan 0.000 0.440 235 V N 1.520 121.418 119.914 -0.026 0.000 2.343 235 V HA -0.248 3.872 4.120 0.000 0.000 0.247 235 V C 1.948 177.953 176.094 -0.148 0.000 1.051 235 V CA 1.863 64.135 62.300 -0.046 0.000 1.036 235 V CB -0.385 31.450 31.823 0.020 0.000 0.654 235 V HN 0.341 nan 8.190 nan 0.000 0.451 236 E N -0.336 119.744 120.200 -0.201 0.000 2.058 236 E HA -0.265 4.085 4.350 0.000 0.000 0.194 236 E C 2.333 178.468 176.600 -0.774 0.000 0.997 236 E CA 1.433 57.557 56.400 -0.460 0.000 0.801 236 E CB -0.185 29.294 29.700 -0.370 0.000 0.746 236 E HN 0.620 nan 8.360 nan 0.000 0.450 237 E N 0.538 120.506 120.200 -0.386 0.000 2.085 237 E HA -0.222 4.128 4.350 0.000 0.000 0.194 237 E C 2.157 178.684 176.600 -0.122 0.000 0.994 237 E CA 1.586 57.887 56.400 -0.166 0.000 0.801 237 E CB -0.008 29.722 29.700 0.051 0.000 0.743 237 E HN 0.242 nan 8.360 nan 0.000 0.453 238 S N 0.278 115.910 115.700 -0.114 0.000 2.399 238 S HA -0.156 4.314 4.470 0.000 0.000 0.231 238 S C 2.052 176.605 174.600 -0.079 0.000 1.022 238 S CA 1.051 59.213 58.200 -0.064 0.000 0.983 238 S CB -0.532 62.638 63.200 -0.050 0.000 0.803 238 S HN 0.292 nan 8.310 nan 0.000 0.480 239 I N 0.171 120.641 120.570 -0.167 0.000 2.163 239 I HA -0.130 4.040 4.170 0.000 0.000 0.240 239 I C 2.377 178.479 176.117 -0.025 0.000 1.081 239 I CA 1.370 62.588 61.300 -0.136 0.000 1.353 239 I CB -0.569 37.307 38.000 -0.206 0.000 1.054 239 I HN 0.218 nan 8.210 nan 0.000 0.407 240 Y N 1.093 121.387 120.300 -0.010 0.000 2.165 240 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 240 Y C 2.650 178.553 175.900 0.006 0.000 1.155 240 Y CA 0.747 58.845 58.100 -0.003 0.000 1.164 240 Y CB -1.148 37.324 38.460 0.021 0.000 0.978 240 Y HN 0.250 nan 8.280 nan 0.000 0.513 241 Q N -1.142 118.750 119.800 0.154 0.000 2.437 241 Q HA -0.117 4.224 4.340 0.000 0.000 0.210 241 Q C 2.303 178.336 176.000 0.055 0.000 0.972 241 Q CA 0.978 56.836 55.803 0.092 0.000 0.903 241 Q CB -0.746 28.032 28.738 0.066 0.000 0.967 241 Q HN 0.537 nan 8.270 nan 0.000 0.486 242 C N 0.158 119.483 119.300 0.042 0.000 2.446 242 C HA -0.032 4.428 4.460 0.000 0.000 0.279 242 C C 1.656 176.662 174.990 0.027 0.000 1.366 242 C CA -0.728 58.303 59.018 0.022 0.000 1.763 242 C CB -0.694 27.048 27.740 0.004 0.000 1.929 242 C HN 0.416 nan 8.230 nan 0.000 0.509 243 C N 1.993 121.319 119.300 0.043 0.000 2.741 243 C HA 0.104 4.564 4.460 0.000 0.000 0.403 243 C C 0.573 175.581 174.990 0.031 0.000 1.282 243 C CA -0.117 58.921 59.018 0.034 0.000 2.053 243 C CB -0.319 27.446 27.740 0.042 0.000 2.731 243 C HN 0.514 nan 8.230 nan 0.000 0.680 244 D N 1.583 121.996 120.400 0.023 0.000 2.339 244 D HA 0.480 5.120 4.640 0.000 0.000 0.241 244 D C -0.640 175.678 176.300 0.029 0.000 1.183 244 D CA 0.270 54.283 54.000 0.023 0.000 0.859 244 D CB 0.029 40.839 40.800 0.016 0.000 1.067 244 D HN 0.397 nan 8.370 nan 0.000 0.484 245 L N 2.025 123.270 121.223 0.037 0.000 2.333 245 L HA 0.668 5.009 4.340 0.000 0.000 0.263 245 L C 0.350 177.249 176.870 0.049 0.000 1.014 245 L CA -1.416 53.452 54.840 0.047 0.000 0.820 245 L CB 1.867 43.961 42.059 0.057 0.000 1.352 245 L HN 0.351 nan 8.230 nan 0.000 0.421 246 A N 1.723 124.579 122.820 0.060 0.000 2.445 246 A HA 0.370 4.690 4.320 0.000 0.000 0.242 246 A C -1.835 175.791 177.584 0.071 0.000 1.075 246 A CA -0.905 51.171 52.037 0.065 0.000 0.777 246 A CB -0.092 18.956 19.000 0.080 0.000 1.013 246 A HN 0.627 nan 8.150 nan 0.000 0.493 247 P HA -0.171 nan 4.420 nan 0.000 0.216 247 P C 1.149 178.484 177.300 0.059 0.000 1.150 247 P CA 1.514 64.644 63.100 0.050 0.000 0.843 247 P CB 0.214 31.938 31.700 0.039 0.000 0.787 248 E N -0.715 119.545 120.200 0.099 0.000 2.077 248 E HA -0.159 4.191 4.350 0.000 0.000 0.193 248 E C 2.062 178.750 176.600 0.146 0.000 0.989 248 E CA 1.138 57.621 56.400 0.140 0.000 0.800 248 E CB -0.428 29.446 29.700 0.291 0.000 0.746 248 E HN 0.133 nan 8.360 nan 0.000 0.452 249 A N 1.436 124.369 122.820 0.188 0.000 1.877 249 A HA -0.192 4.128 4.320 0.000 0.000 0.216 249 A C 2.042 179.678 177.584 0.087 0.000 1.186 249 A CA 1.206 53.353 52.037 0.182 0.000 0.620 249 A CB -0.396 18.699 19.000 0.158 0.000 0.822 249 A HN 0.105 nan 8.150 nan 0.000 0.443 250 R N -1.041 119.497 120.500 0.064 0.000 2.091 250 R HA -0.213 4.127 4.340 0.000 0.000 0.238 250 R C 2.488 178.794 176.300 0.010 0.000 1.136 250 R CA 1.808 57.935 56.100 0.044 0.000 0.959 250 R CB -0.343 29.980 30.300 0.037 0.000 0.856 250 R HN 0.654 nan 8.270 nan 0.000 0.437 251 Q N 0.670 120.455 119.800 -0.024 0.000 2.046 251 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 251 Q C 1.979 177.891 176.000 -0.146 0.000 0.975 251 Q CA 1.982 57.738 55.803 -0.078 0.000 0.836 251 Q CB -0.250 28.431 28.738 -0.094 0.000 0.896 251 Q HN 0.337 nan 8.270 nan 0.000 0.428 252 A N 0.082 122.769 122.820 -0.223 0.000 1.933 252 A HA -0.135 4.185 4.320 0.000 0.000 0.218 252 A C 2.109 179.613 177.584 -0.134 0.000 1.175 252 A CA 1.485 53.322 52.037 -0.334 0.000 0.628 252 A CB -0.730 17.917 19.000 -0.589 0.000 0.814 252 A HN 0.486 nan 8.150 nan 0.000 0.444 253 I N -0.544 120.015 120.570 -0.018 0.000 2.252 253 I HA -0.246 3.924 4.170 0.000 0.000 0.245 253 I C 2.531 178.686 176.117 0.064 0.000 1.102 253 I CA 1.750 63.093 61.300 0.072 0.000 1.385 253 I CB -0.226 37.851 38.000 0.127 0.000 1.064 253 I HN 0.368 nan 8.210 nan 0.000 0.414 254 K N 0.554 120.967 120.400 0.022 0.000 2.026 254 K HA -0.211 4.109 4.320 0.000 0.000 0.208 254 K C 2.368 178.948 176.600 -0.032 0.000 1.048 254 K CA 1.883 58.177 56.287 0.012 0.000 0.929 254 K CB -0.118 32.379 32.500 -0.005 0.000 0.713 254 K HN 0.125 nan 8.250 nan 0.000 0.439 255 S N 0.729 116.379 115.700 -0.084 0.000 2.356 255 S HA -0.065 4.405 4.470 0.000 0.000 0.223 255 S C 1.987 176.492 174.600 -0.159 0.000 1.032 255 S CA 0.994 59.122 58.200 -0.120 0.000 1.005 255 S CB -0.201 62.900 63.200 -0.165 0.000 0.867 255 S HN 0.336 nan 8.310 nan 0.000 0.449 256 L N 0.684 121.782 121.223 -0.208 0.000 2.083 256 L HA -0.095 4.245 4.340 0.000 0.000 0.209 256 L C 2.732 179.290 176.870 -0.519 0.000 1.083 256 L CA 1.434 56.021 54.840 -0.422 0.000 0.752 256 L CB -0.938 40.838 42.059 -0.472 0.000 0.899 256 L HN 0.326 nan 8.230 nan 0.000 0.433 257 T N -0.922 113.540 114.554 -0.154 0.000 2.674 257 T HA -0.157 4.193 4.350 0.000 0.000 0.265 257 T C 1.799 176.499 174.700 0.000 0.000 1.039 257 T CA 1.230 63.368 62.100 0.063 0.000 1.150 257 T CB -0.096 68.880 68.868 0.181 0.000 0.864 257 T HN 0.295 nan 8.240 nan 0.000 0.427 258 E N 1.129 121.313 120.200 -0.027 0.000 2.072 258 E HA -0.054 4.296 4.350 0.000 0.000 0.191 258 E C 2.395 178.974 176.600 -0.034 0.000 0.985 258 E CA 1.035 57.424 56.400 -0.018 0.000 0.801 258 E CB -0.162 29.525 29.700 -0.022 0.000 0.750 258 E HN 0.476 nan 8.360 nan 0.000 0.452 259 R N -0.457 119.995 120.500 -0.081 0.000 2.173 259 R HA 0.080 4.420 4.340 0.000 0.000 0.208 259 R C 1.967 178.207 176.300 -0.100 0.000 1.035 259 R CA 0.424 56.477 56.100 -0.078 0.000 1.004 259 R CB 0.177 30.422 30.300 -0.091 0.000 0.917 259 R HN 0.057 nan 8.270 nan 0.000 0.462 260 L N -2.047 119.072 121.223 -0.172 0.000 2.664 260 L HA 0.182 4.522 4.340 0.000 0.000 0.198 260 L C 1.376 178.233 176.870 -0.022 0.000 1.057 260 L CA 0.759 55.504 54.840 -0.158 0.000 0.871 260 L CB -0.306 41.581 42.059 -0.287 0.000 1.364 260 L HN -0.135 nan 8.230 nan 0.000 0.483 261 Y N 1.449 121.764 120.300 0.026 0.000 2.181 261 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 261 Y C 2.558 178.464 175.900 0.011 0.000 1.146 261 Y CA 1.681 59.804 58.100 0.038 0.000 1.164 261 Y CB -1.311 37.197 38.460 0.081 0.000 0.982 261 Y HN 0.399 nan 8.280 nan 0.000 0.515 262 I N -2.492 118.162 120.570 0.140 0.000 2.394 262 I HA 0.277 4.447 4.170 0.000 0.000 0.251 262 I C 1.167 177.289 176.117 0.009 0.000 1.136 262 I CA 1.244 62.584 61.300 0.067 0.000 1.425 262 I CB -0.444 37.588 38.000 0.054 0.000 1.079 262 I HN 0.117 nan 8.210 nan 0.000 0.425 263 G N -0.752 108.033 108.800 -0.025 0.000 2.320 263 G HA2 0.498 4.458 3.960 0.000 0.000 0.297 263 G HA3 0.498 4.458 3.960 0.000 0.000 0.297 263 G C -0.876 173.864 174.900 -0.266 0.000 1.344 263 G CA -0.281 44.732 45.100 -0.146 0.000 0.851 263 G HN 0.780 nan 8.290 nan 0.000 0.567 264 G N -0.878 107.487 108.800 -0.725 0.000 2.328 264 G HA2 0.691 4.651 3.960 0.000 0.000 0.299 264 G HA3 0.691 4.651 3.960 0.000 0.000 0.299 264 G C -3.470 170.795 174.900 -1.059 0.000 1.435 264 G CA 0.085 44.700 45.100 -0.807 0.000 0.865 264 G HN 0.776 nan 8.290 nan 0.000 0.601 265 P HA 0.449 nan 4.420 nan 0.000 0.274 265 P C -0.515 176.691 177.300 -0.157 0.000 1.231 265 P CA -0.174 62.799 63.100 -0.211 0.000 0.790 265 P CB 1.163 32.888 31.700 0.042 0.000 0.951 266 L N 2.132 123.315 121.223 -0.067 0.000 2.305 266 L HA 0.429 4.769 4.340 0.000 0.000 0.284 266 L C 0.368 177.246 176.870 0.013 0.000 1.013 266 L CA -0.225 54.603 54.840 -0.020 0.000 0.819 266 L CB 1.645 43.736 42.059 0.054 0.000 1.227 266 L HN 0.267 nan 8.230 nan 0.000 0.417 267 T N 1.649 116.185 114.554 -0.030 0.000 2.807 267 T HA 0.314 4.665 4.350 0.000 0.000 0.279 267 T C -0.126 174.551 174.700 -0.038 0.000 0.993 267 T CA -0.804 61.280 62.100 -0.027 0.000 0.970 267 T CB 1.426 70.263 68.868 -0.052 0.000 0.950 267 T HN 0.639 nan 8.240 nan 0.000 0.441 268 N N 0.921 119.616 118.700 -0.008 0.000 2.327 268 N HA 0.096 4.836 4.740 0.000 0.000 0.257 268 N C 1.440 176.936 175.510 -0.023 0.000 1.281 268 N CA -0.262 52.782 53.050 -0.009 0.000 0.942 268 N CB 0.155 38.647 38.487 0.009 0.000 1.199 268 N HN 0.449 nan 8.380 nan 0.000 0.532 269 S N -1.237 114.459 115.700 -0.007 0.000 2.469 269 S HA -0.095 4.375 4.470 0.000 0.000 0.238 269 S C 0.956 175.551 174.600 -0.009 0.000 0.998 269 S CA 0.697 58.896 58.200 -0.001 0.000 0.957 269 S CB -0.424 62.790 63.200 0.023 0.000 0.764 269 S HN 0.638 nan 8.310 nan 0.000 0.514 270 K N 0.476 120.872 120.400 -0.008 0.000 2.374 270 K HA 0.294 4.614 4.320 0.000 0.000 0.196 270 K C 1.161 177.752 176.600 -0.014 0.000 1.023 270 K CA 0.343 56.625 56.287 -0.008 0.000 1.103 270 K CB 0.050 32.549 32.500 -0.001 0.000 0.848 270 K HN 0.514 nan 8.250 nan 0.000 0.528 271 G N 1.803 110.591 108.800 -0.021 0.000 2.143 271 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 271 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 271 G C -0.222 174.672 174.900 -0.009 0.000 0.981 271 G CA -0.011 45.075 45.100 -0.024 0.000 0.665 271 G HN 0.346 nan 8.290 nan 0.000 0.528 272 Q N -0.041 119.760 119.800 0.001 0.000 2.227 272 Q HA 0.336 4.677 4.340 0.000 0.000 0.245 272 Q C 0.357 176.373 176.000 0.026 0.000 0.926 272 Q CA -0.631 55.181 55.803 0.015 0.000 0.895 272 Q CB 0.958 29.708 28.738 0.020 0.000 1.230 272 Q HN 0.365 nan 8.270 nan 0.000 0.450 273 N N 1.123 119.846 118.700 0.039 0.000 2.420 273 N HA 0.017 4.757 4.740 0.000 0.000 0.262 273 N C -0.199 175.365 175.510 0.090 0.000 1.144 273 N CA -0.358 52.727 53.050 0.059 0.000 0.952 273 N CB 0.600 39.124 38.487 0.061 0.000 1.081 273 N HN 0.600 nan 8.380 nan 0.000 0.480 274 C N 2.841 122.215 119.300 0.123 0.000 2.527 274 C HA 0.387 4.847 4.460 0.000 0.000 0.280 274 C C 1.279 176.454 174.990 0.308 0.000 1.353 274 C CA 0.525 59.670 59.018 0.212 0.000 1.749 274 C CB -0.853 27.032 27.740 0.242 0.000 2.088 274 C HN 0.946 nan 8.230 nan 0.000 0.508 275 G N -1.781 107.137 108.800 0.197 0.000 2.398 275 G HA2 0.336 4.296 3.960 0.000 0.000 0.251 275 G HA3 0.336 4.296 3.960 0.000 0.000 0.251 275 G C -2.222 172.722 174.900 0.072 0.000 1.277 275 G CA -0.377 44.795 45.100 0.120 0.000 0.927 275 G HN 0.024 nan 8.290 nan 0.000 0.477 276 Y N 0.678 120.864 120.300 -0.189 0.000 2.433 276 Y HA 0.727 5.277 4.550 0.000 0.000 0.337 276 Y C 0.057 175.815 175.900 -0.237 0.000 1.026 276 Y CA -0.827 57.175 58.100 -0.163 0.000 1.037 276 Y CB 1.956 40.333 38.460 -0.137 0.000 1.245 276 Y HN 0.681 nan 8.280 nan 0.000 0.443 277 R N 4.809 125.055 120.500 -0.423 0.000 2.368 277 R HA 0.532 4.872 4.340 0.000 0.000 0.302 277 R C -0.592 175.488 176.300 -0.368 0.000 1.002 277 R CA -0.480 55.340 56.100 -0.467 0.000 0.929 277 R CB 0.797 30.907 30.300 -0.317 0.000 1.073 277 R HN 0.904 nan 8.270 nan 0.000 0.464 278 R N 3.379 123.647 120.500 -0.387 0.000 2.668 278 R HA 0.204 4.544 4.340 0.000 0.000 0.435 278 R C -0.644 175.512 176.300 -0.241 0.000 1.059 278 R CA -0.312 55.671 56.100 -0.196 0.000 1.073 278 R CB 0.454 30.695 30.300 -0.098 0.000 1.401 278 R HN 0.790 nan 8.270 nan 0.000 0.590 279 C N -1.811 117.297 119.300 -0.320 0.000 3.321 279 C HA 0.628 5.089 4.460 0.000 0.000 0.363 279 C C -0.264 174.654 174.990 -0.120 0.000 1.705 279 C CA -1.495 57.381 59.018 -0.237 0.000 1.298 279 C CB 1.256 28.794 27.740 -0.337 0.000 2.086 279 C HN 0.391 nan 8.230 nan 0.000 0.438 280 R N 1.283 121.763 120.500 -0.034 0.000 2.522 280 R HA 0.492 4.832 4.340 0.000 0.000 0.284 280 R C 0.072 176.422 176.300 0.084 0.000 1.032 280 R CA 0.949 57.081 56.100 0.052 0.000 1.049 280 R CB -0.049 30.319 30.300 0.113 0.000 0.956 280 R HN 1.239 nan 8.270 nan 0.000 0.422 281 A N 3.517 126.402 122.820 0.108 0.000 2.366 281 A HA 0.230 4.550 4.320 0.000 0.000 0.272 281 A C 0.925 178.605 177.584 0.161 0.000 1.135 281 A CA 0.062 52.184 52.037 0.143 0.000 0.804 281 A CB 0.437 19.532 19.000 0.158 0.000 1.064 281 A HN 1.016 nan 8.150 nan 0.000 0.499 282 S N 1.886 117.696 115.700 0.184 0.000 2.522 282 S HA 0.112 4.582 4.470 0.000 0.000 0.227 282 S C 1.010 175.711 174.600 0.168 0.000 0.986 282 S CA 0.654 58.960 58.200 0.177 0.000 0.929 282 S CB 0.098 63.410 63.200 0.187 0.000 0.769 282 S HN 1.297 nan 8.310 nan 0.000 0.529 283 G N 1.849 110.769 108.800 0.199 0.000 4.757 283 G HA2 0.529 4.489 3.960 0.000 0.000 0.303 283 G HA3 0.529 4.489 3.960 0.000 0.000 0.303 283 G C -0.255 174.773 174.900 0.214 0.000 1.318 283 G CA -0.160 45.066 45.100 0.210 0.000 1.020 283 G HN 0.579 nan 8.290 nan 0.000 0.589 284 V N -2.177 117.842 119.914 0.175 0.000 3.046 284 V HA 0.597 4.717 4.120 0.000 0.000 0.316 284 V C 1.352 177.521 176.094 0.125 0.000 1.104 284 V CA -0.953 61.464 62.300 0.194 0.000 1.006 284 V CB 1.750 33.745 31.823 0.287 0.000 1.058 284 V HN 0.096 nan 8.190 nan 0.000 0.440 285 L N 2.501 123.810 121.223 0.143 0.000 2.079 285 L HA -0.061 4.279 4.340 0.000 0.000 0.210 285 L C 2.335 179.220 176.870 0.025 0.000 1.081 285 L CA 3.128 58.036 54.840 0.114 0.000 0.752 285 L CB -0.705 41.446 42.059 0.154 0.000 0.896 285 L HN 1.104 nan 8.230 nan 0.000 0.433 286 T N -5.746 108.742 114.554 -0.109 0.000 3.148 286 T HA -0.004 4.346 4.350 0.000 0.000 0.253 286 T C 1.553 176.196 174.700 -0.094 0.000 1.134 286 T CA 0.722 62.712 62.100 -0.184 0.000 1.051 286 T CB -0.757 67.839 68.868 -0.453 0.000 0.959 286 T HN 0.295 nan 8.240 nan 0.000 0.525 287 T N 1.951 116.485 114.554 -0.033 0.000 2.652 287 T HA -0.165 4.185 4.350 0.000 0.000 0.267 287 T C 2.201 176.928 174.700 0.045 0.000 1.039 287 T CA 1.806 63.925 62.100 0.032 0.000 1.153 287 T CB -0.671 68.240 68.868 0.072 0.000 0.863 287 T HN 0.549 nan 8.240 nan 0.000 0.428 288 S N -0.231 115.472 115.700 0.005 0.000 2.345 288 S HA -0.150 4.320 4.470 0.000 0.000 0.220 288 S C 2.460 177.083 174.600 0.039 0.000 1.031 288 S CA 1.450 59.645 58.200 -0.009 0.000 0.996 288 S CB -0.961 62.130 63.200 -0.182 0.000 0.882 288 S HN 0.675 nan 8.310 nan 0.000 0.445 289 C N 1.344 120.638 119.300 -0.010 0.000 2.429 289 C HA 0.112 4.572 4.460 0.000 0.000 0.277 289 C C 2.820 177.859 174.990 0.081 0.000 1.262 289 C CA 1.102 60.130 59.018 0.017 0.000 1.733 289 C CB -1.822 25.892 27.740 -0.043 0.000 2.010 289 C HN 0.711 nan 8.230 nan 0.000 0.483 290 G N 0.509 109.368 108.800 0.099 0.000 2.418 290 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 290 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 290 G C 1.530 176.521 174.900 0.152 0.000 1.158 290 G CA 1.066 46.235 45.100 0.115 0.000 0.771 290 G HN 0.587 nan 8.290 nan 0.000 0.545 291 N N 0.429 119.229 118.700 0.168 0.000 2.084 291 N HA -0.079 4.661 4.740 0.000 0.000 0.190 291 N C 2.442 178.010 175.510 0.097 0.000 1.030 291 N CA 1.649 54.821 53.050 0.203 0.000 0.849 291 N CB -0.797 37.732 38.487 0.071 0.000 1.012 291 N HN 0.240 nan 8.380 nan 0.000 0.423 292 T N 1.845 116.458 114.554 0.099 0.000 2.684 292 T HA -0.042 4.308 4.350 0.000 0.000 0.267 292 T C 2.146 176.925 174.700 0.131 0.000 1.036 292 T CA 0.801 62.972 62.100 0.117 0.000 1.148 292 T CB -0.367 68.634 68.868 0.221 0.000 0.863 292 T HN 0.127 nan 8.240 nan 0.000 0.436 293 L N 0.586 121.865 121.223 0.094 0.000 2.017 293 L HA -0.126 4.214 4.340 0.000 0.000 0.208 293 L C 2.966 179.924 176.870 0.147 0.000 1.073 293 L CA 1.307 56.190 54.840 0.072 0.000 0.745 293 L CB -1.023 41.036 42.059 -0.001 0.000 0.894 293 L HN 0.284 nan 8.230 nan 0.000 0.432 294 T N -1.440 113.222 114.554 0.180 0.000 2.777 294 T HA -0.220 4.130 4.350 0.000 0.000 0.266 294 T C 2.008 176.901 174.700 0.322 0.000 1.040 294 T CA 1.397 63.634 62.100 0.229 0.000 1.141 294 T CB -0.433 68.592 68.868 0.262 0.000 0.868 294 T HN 0.469 nan 8.240 nan 0.000 0.444 295 C N 0.643 120.183 119.300 0.399 0.000 2.446 295 C HA -0.072 4.389 4.460 0.000 0.000 0.277 295 C C 2.379 177.515 174.990 0.243 0.000 1.275 295 C CA 0.442 59.675 59.018 0.358 0.000 1.727 295 C CB -1.401 26.404 27.740 0.108 0.000 2.010 295 C HN 0.651 nan 8.230 nan 0.000 0.486 296 Y N 1.046 121.400 120.300 0.089 0.000 2.181 296 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 296 Y C 2.184 178.097 175.900 0.021 0.000 1.146 296 Y CA 2.114 60.245 58.100 0.051 0.000 1.164 296 Y CB -0.555 37.919 38.460 0.024 0.000 0.982 296 Y HN 0.345 nan 8.280 nan 0.000 0.515 297 L N 1.128 122.416 121.223 0.107 0.000 1.970 297 L HA -0.208 4.132 4.340 0.000 0.000 0.212 297 L C 2.107 178.878 176.870 -0.165 0.000 1.071 297 L CA 2.081 56.865 54.840 -0.092 0.000 0.751 297 L CB -0.950 41.026 42.059 -0.138 0.000 0.889 297 L HN 0.160 nan 8.230 nan 0.000 0.432 298 K N -0.418 119.957 120.400 -0.042 0.000 2.057 298 K HA -0.078 4.242 4.320 0.000 0.000 0.207 298 K C 2.079 178.698 176.600 0.031 0.000 1.049 298 K CA 1.362 57.648 56.287 -0.002 0.000 0.931 298 K CB -0.449 32.144 32.500 0.155 0.000 0.714 298 K HN 0.501 nan 8.250 nan 0.000 0.440 299 A N 1.162 123.994 122.820 0.018 0.000 1.898 299 A HA -0.129 4.191 4.320 0.000 0.000 0.216 299 A C 2.232 179.836 177.584 0.034 0.000 1.181 299 A CA 1.709 53.780 52.037 0.057 0.000 0.620 299 A CB -0.502 18.605 19.000 0.177 0.000 0.819 299 A HN 0.164 nan 8.150 nan 0.000 0.442 300 S N -0.088 115.514 115.700 -0.164 0.000 2.368 300 S HA -0.050 4.420 4.470 0.000 0.000 0.225 300 S C 2.251 176.797 174.600 -0.090 0.000 1.030 300 S CA 1.219 59.289 58.200 -0.218 0.000 0.999 300 S CB -0.392 62.533 63.200 -0.457 0.000 0.844 300 S HN 0.785 nan 8.310 nan 0.000 0.459 301 A N 1.258 124.044 122.820 -0.057 0.000 1.929 301 A HA 0.283 4.603 4.320 0.000 0.000 0.216 301 A C 2.296 179.935 177.584 0.091 0.000 1.176 301 A CA 1.397 53.463 52.037 0.049 0.000 0.628 301 A CB -0.862 18.176 19.000 0.063 0.000 0.816 301 A HN 0.495 nan 8.150 nan 0.000 0.444 302 A N -1.088 121.776 122.820 0.074 0.000 1.969 302 A HA -0.104 4.216 4.320 0.000 0.000 0.218 302 A C 2.212 179.807 177.584 0.019 0.000 1.169 302 A CA 1.470 53.415 52.037 -0.153 0.000 0.635 302 A CB -1.147 17.395 19.000 -0.763 0.000 0.810 302 A HN 0.568 nan 8.150 nan 0.000 0.445 303 C N -0.707 118.708 119.300 0.192 0.000 2.429 303 C HA -0.096 4.364 4.460 0.000 0.000 0.277 303 C C 2.894 177.900 174.990 0.027 0.000 1.262 303 C CA 1.178 60.333 59.018 0.227 0.000 1.733 303 C CB -1.261 26.573 27.740 0.157 0.000 2.010 303 C HN 0.624 nan 8.230 nan 0.000 0.483 304 R N 1.106 121.535 120.500 -0.118 0.000 2.075 304 R HA -0.047 4.293 4.340 0.000 0.000 0.232 304 R C 2.413 178.433 176.300 -0.468 0.000 1.126 304 R CA 1.517 57.429 56.100 -0.314 0.000 0.963 304 R CB -0.541 29.493 30.300 -0.443 0.000 0.858 304 R HN 0.518 nan 8.270 nan 0.000 0.435 305 A N 1.463 124.005 122.820 -0.465 0.000 1.933 305 A HA -0.079 4.242 4.320 0.000 0.000 0.218 305 A C 2.288 179.829 177.584 -0.071 0.000 1.175 305 A CA 1.675 53.580 52.037 -0.219 0.000 0.628 305 A CB -0.527 18.425 19.000 -0.079 0.000 0.814 305 A HN 0.389 nan 8.150 nan 0.000 0.444 306 A N -1.265 121.540 122.820 -0.024 0.000 2.206 306 A HA 0.206 4.526 4.320 0.000 0.000 0.211 306 A C 1.048 178.642 177.584 0.017 0.000 1.158 306 A CA 0.979 53.035 52.037 0.031 0.000 0.761 306 A CB -0.437 18.642 19.000 0.132 0.000 0.801 306 A HN 0.525 nan 8.150 nan 0.000 0.473 307 K N -1.578 118.817 120.400 -0.008 0.000 3.071 307 K HA -0.154 4.167 4.320 0.000 0.000 0.265 307 K C -0.939 175.667 176.600 0.009 0.000 1.060 307 K CA 0.218 56.502 56.287 -0.004 0.000 0.767 307 K CB -1.875 30.628 32.500 0.005 0.000 1.241 307 K HN 0.311 nan 8.250 nan 0.000 0.486 308 L N 1.823 123.061 121.223 0.025 0.000 2.455 308 L HA 0.028 4.368 4.340 0.000 0.000 0.272 308 L C 0.873 177.752 176.870 0.015 0.000 1.174 308 L CA 0.856 55.715 54.840 0.030 0.000 0.869 308 L CB 0.584 42.682 42.059 0.065 0.000 1.130 308 L HN 0.110 nan 8.230 nan 0.000 0.474 309 Q N 2.629 122.432 119.800 0.005 0.000 2.256 309 Q HA 0.123 4.463 4.340 0.000 0.000 0.254 309 Q C -0.064 175.927 176.000 -0.015 0.000 0.916 309 Q CA -0.452 55.348 55.803 -0.005 0.000 0.932 309 Q CB 0.936 29.668 28.738 -0.010 0.000 1.207 309 Q HN 0.534 nan 8.270 nan 0.000 0.426 310 D N 1.049 121.440 120.400 -0.014 0.000 2.735 310 D HA -0.188 4.453 4.640 0.000 0.000 0.235 310 D C -1.085 175.199 176.300 -0.026 0.000 1.175 310 D CA 0.244 54.231 54.000 -0.021 0.000 0.683 310 D CB -0.936 39.842 40.800 -0.036 0.000 1.008 310 D HN 0.523 nan 8.370 nan 0.000 0.416 311 C N 1.216 120.511 119.300 -0.009 0.000 2.629 311 C HA 0.464 4.924 4.460 0.000 0.000 0.410 311 C C 0.792 175.784 174.990 0.002 0.000 1.339 311 C CA 0.082 59.096 59.018 -0.007 0.000 1.810 311 C CB 0.107 27.851 27.740 0.007 0.000 2.549 311 C HN 0.471 nan 8.230 nan 0.000 0.589 312 T N 6.763 121.312 114.554 -0.008 0.000 2.812 312 T HA 0.485 4.835 4.350 0.000 0.000 0.282 312 T C -0.298 174.429 174.700 0.043 0.000 0.990 312 T CA -0.326 61.797 62.100 0.039 0.000 0.960 312 T CB 0.984 69.850 68.868 -0.004 0.000 0.948 312 T HN 0.541 nan 8.240 nan 0.000 0.438 313 M N 2.990 122.657 119.600 0.112 0.000 2.598 313 M HA 0.657 5.137 4.480 0.000 0.000 0.317 313 M C -1.220 175.192 176.300 0.187 0.000 1.201 313 M CA -1.172 54.180 55.300 0.087 0.000 0.971 313 M CB 1.887 34.535 32.600 0.080 0.000 1.657 313 M HN 0.335 nan 8.290 nan 0.000 0.470 314 L N 2.292 123.585 121.223 0.116 0.000 2.446 314 L HA 0.590 4.930 4.340 0.000 0.000 0.268 314 L C -1.534 175.338 176.870 0.004 0.000 0.975 314 L CA -0.428 54.474 54.840 0.103 0.000 0.848 314 L CB 1.750 43.898 42.059 0.148 0.000 1.225 314 L HN 0.477 nan 8.230 nan 0.000 0.410 315 V N 4.225 124.127 119.914 -0.021 0.000 2.540 315 V HA 0.605 4.725 4.120 0.000 0.000 0.302 315 V C -0.663 175.266 176.094 -0.275 0.000 1.035 315 V CA -0.605 61.660 62.300 -0.058 0.000 0.873 315 V CB 1.911 33.798 31.823 0.107 0.000 0.992 315 V HN 0.793 nan 8.190 nan 0.000 0.428 316 N N 3.571 122.041 118.700 -0.383 0.000 2.609 316 N HA 0.607 5.347 4.740 0.000 0.000 0.268 316 N C 0.547 175.902 175.510 -0.259 0.000 1.106 316 N CA 0.504 53.070 53.050 -0.806 0.000 0.823 316 N CB 1.747 39.583 38.487 -1.085 0.000 1.263 316 N HN 1.061 nan 8.380 nan 0.000 0.533 317 G N 2.420 111.245 108.800 0.041 0.000 2.596 317 G HA2 -0.408 3.553 3.960 0.000 0.000 0.304 317 G HA3 -0.408 3.553 3.960 0.000 0.000 0.304 317 G C 0.569 175.330 174.900 -0.231 0.000 1.189 317 G CA 0.805 45.926 45.100 0.036 0.000 0.986 317 G HN 0.621 nan 8.290 nan 0.000 0.548 318 D N 1.306 121.484 120.400 -0.371 0.000 2.340 318 D HA 0.096 4.736 4.640 0.000 0.000 0.220 318 D C 0.479 176.634 176.300 -0.242 0.000 1.039 318 D CA 0.920 54.515 54.000 -0.676 0.000 0.866 318 D CB -0.147 40.217 40.800 -0.726 0.000 0.913 318 D HN 0.452 nan 8.370 nan 0.000 0.523 319 D N 0.574 120.892 120.400 -0.138 0.000 2.277 319 D HA 0.308 4.948 4.640 0.000 0.000 0.249 319 D C -0.950 175.319 176.300 -0.052 0.000 1.134 319 D CA -0.532 53.429 54.000 -0.065 0.000 0.863 319 D CB 1.154 41.912 40.800 -0.070 0.000 1.143 319 D HN 0.068 nan 8.370 nan 0.000 0.458 320 L N 4.479 125.711 121.223 0.014 0.000 2.410 320 L HA 0.493 4.833 4.340 0.000 0.000 0.270 320 L C -1.778 175.066 176.870 -0.044 0.000 0.983 320 L CA -0.566 54.285 54.840 0.018 0.000 0.822 320 L CB 2.057 44.193 42.059 0.128 0.000 1.285 320 L HN 0.141 nan 8.230 nan 0.000 0.409 321 V N 5.172 125.023 119.914 -0.105 0.000 2.656 321 V HA 0.703 4.823 4.120 0.000 0.000 0.307 321 V C -0.829 175.093 176.094 -0.286 0.000 1.051 321 V CA -0.560 61.619 62.300 -0.202 0.000 0.893 321 V CB 2.305 34.058 31.823 -0.116 0.000 0.999 321 V HN 0.578 nan 8.190 nan 0.000 0.426 322 V N 6.023 125.594 119.914 -0.572 0.000 2.588 322 V HA 0.581 4.702 4.120 0.000 0.000 0.304 322 V C -0.554 175.334 176.094 -0.343 0.000 1.042 322 V CA -0.489 61.495 62.300 -0.528 0.000 0.877 322 V CB 1.965 33.267 31.823 -0.868 0.000 0.996 322 V HN 0.681 nan 8.190 nan 0.000 0.425 323 I N 4.916 125.401 120.570 -0.143 0.000 2.436 323 I HA 0.695 4.865 4.170 0.000 0.000 0.289 323 I C -0.007 176.065 176.117 -0.076 0.000 1.010 323 I CA -0.282 60.986 61.300 -0.053 0.000 1.098 323 I CB 1.609 39.620 38.000 0.017 0.000 1.266 323 I HN 0.901 nan 8.210 nan 0.000 0.434 324 C N 2.461 121.717 119.300 -0.074 0.000 3.336 324 C HA 0.587 5.047 4.460 0.000 0.000 0.352 324 C C -0.542 174.385 174.990 -0.105 0.000 1.567 324 C CA -0.895 58.083 59.018 -0.066 0.000 1.328 324 C CB 1.788 29.526 27.740 -0.004 0.000 1.922 324 C HN 0.607 nan 8.230 nan 0.000 0.439 325 E N 1.791 121.947 120.200 -0.075 0.000 2.259 325 E HA 0.312 4.662 4.350 0.000 0.000 0.281 325 E C 0.026 176.604 176.600 -0.036 0.000 1.037 325 E CA 0.492 56.846 56.400 -0.077 0.000 0.854 325 E CB 1.688 31.353 29.700 -0.058 0.000 1.051 325 E HN 0.710 nan 8.360 nan 0.000 0.409 326 S N 1.700 117.386 115.700 -0.022 0.000 2.576 326 S HA 0.321 4.792 4.470 0.000 0.000 0.276 326 S C 0.371 174.985 174.600 0.023 0.000 1.339 326 S CA 0.015 58.248 58.200 0.054 0.000 1.039 326 S CB 0.635 63.923 63.200 0.148 0.000 0.902 326 S HN 0.507 nan 8.310 nan 0.000 0.516 327 A N 3.311 126.152 122.820 0.035 0.000 2.574 327 A HA 0.647 4.968 4.320 0.000 0.000 0.283 327 A C 0.883 178.470 177.584 0.006 0.000 1.270 327 A CA 0.159 52.203 52.037 0.010 0.000 0.945 327 A CB -0.956 18.049 19.000 0.008 0.000 1.127 327 A HN 1.911 nan 8.150 nan 0.000 0.522 328 G N -0.716 108.087 108.800 0.005 0.000 2.716 328 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 328 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 328 G C 0.744 175.644 174.900 0.000 0.000 1.337 328 G CA 0.043 45.120 45.100 -0.038 0.000 0.829 328 G HN 1.403 nan 8.290 nan 0.000 0.599 329 T N -1.293 113.226 114.554 -0.058 0.000 2.620 329 T HA -0.336 4.014 4.350 0.000 0.000 0.267 329 T C 2.064 176.797 174.700 0.055 0.000 1.044 329 T CA 2.638 64.754 62.100 0.026 0.000 1.161 329 T CB -0.357 68.483 68.868 -0.046 0.000 0.862 329 T HN 0.730 nan 8.240 nan 0.000 0.438 330 Q N 0.881 120.690 119.800 0.015 0.000 2.084 330 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 330 Q C 2.366 178.374 176.000 0.013 0.000 0.978 330 Q CA 1.906 57.716 55.803 0.012 0.000 0.844 330 Q CB -0.491 28.247 28.738 0.000 0.000 0.898 330 Q HN 0.694 nan 8.270 nan 0.000 0.426 331 E N 0.103 120.310 120.200 0.012 0.000 2.107 331 E HA -0.130 4.220 4.350 0.000 0.000 0.191 331 E C 1.137 177.743 176.600 0.009 0.000 0.982 331 E CA 1.157 57.562 56.400 0.008 0.000 0.809 331 E CB -0.129 29.574 29.700 0.005 0.000 0.756 331 E HN 0.292 nan 8.360 nan 0.000 0.459 332 D N -0.138 120.282 120.400 0.033 0.000 2.117 332 D HA -0.131 4.509 4.640 0.000 0.000 0.197 332 D C 1.709 177.995 176.300 -0.024 0.000 0.987 332 D CA 1.507 55.522 54.000 0.024 0.000 0.829 332 D CB -0.390 40.484 40.800 0.122 0.000 0.961 332 D HN 0.296 nan 8.370 nan 0.000 0.460 333 A N 0.935 123.758 122.820 0.004 0.000 1.898 333 A HA -0.022 4.298 4.320 0.000 0.000 0.216 333 A C 2.307 179.872 177.584 -0.031 0.000 1.181 333 A CA 2.107 54.133 52.037 -0.018 0.000 0.620 333 A CB -0.668 18.337 19.000 0.008 0.000 0.819 333 A HN 0.231 nan 8.150 nan 0.000 0.442 334 A N -0.541 122.269 122.820 -0.017 0.000 1.902 334 A HA -0.062 4.259 4.320 0.000 0.000 0.217 334 A C 2.432 180.002 177.584 -0.023 0.000 1.181 334 A CA 2.026 54.054 52.037 -0.015 0.000 0.623 334 A CB -0.850 18.145 19.000 -0.007 0.000 0.818 334 A HN 0.444 nan 8.150 nan 0.000 0.443 335 S N 0.055 115.734 115.700 -0.034 0.000 2.368 335 S HA -0.093 4.377 4.470 0.000 0.000 0.225 335 S C 1.767 176.330 174.600 -0.061 0.000 1.030 335 S CA 1.486 59.663 58.200 -0.038 0.000 0.999 335 S CB -0.438 62.734 63.200 -0.047 0.000 0.844 335 S HN 0.532 nan 8.310 nan 0.000 0.459 336 L N 0.704 121.837 121.223 -0.150 0.000 2.141 336 L HA -0.012 4.329 4.340 0.000 0.000 0.209 336 L C 2.620 179.476 176.870 -0.023 0.000 1.094 336 L CA 0.993 55.701 54.840 -0.219 0.000 0.763 336 L CB -0.531 41.284 42.059 -0.406 0.000 0.908 336 L HN 0.237 nan 8.230 nan 0.000 0.437 337 R N -0.221 120.270 120.500 -0.014 0.000 2.092 337 R HA -0.081 4.259 4.340 0.000 0.000 0.231 337 R C 2.298 178.610 176.300 0.020 0.000 1.119 337 R CA 0.977 57.086 56.100 0.015 0.000 0.970 337 R CB -0.296 30.005 30.300 0.001 0.000 0.864 337 R HN 0.184 nan 8.270 nan 0.000 0.440 338 V N 0.733 120.655 119.914 0.013 0.000 2.358 338 V HA -0.236 3.884 4.120 0.000 0.000 0.246 338 V C 1.927 178.020 176.094 -0.002 0.000 1.047 338 V CA 1.636 63.935 62.300 -0.001 0.000 1.035 338 V CB -0.567 31.257 31.823 0.001 0.000 0.658 338 V HN 0.208 nan 8.190 nan 0.000 0.452 339 F N 1.520 121.409 119.950 -0.103 0.000 2.095 339 F HA -0.242 4.285 4.527 0.000 0.000 0.298 339 F C 2.432 178.154 175.800 -0.130 0.000 1.104 339 F CA 2.379 60.311 58.000 -0.114 0.000 1.232 339 F CB -0.522 38.401 39.000 -0.129 0.000 0.987 339 F HN 0.110 nan 8.300 nan 0.000 0.475 340 T N -0.019 114.578 114.554 0.071 0.000 2.746 340 T HA -0.193 4.157 4.350 0.000 0.000 0.267 340 T C 1.717 176.387 174.700 -0.050 0.000 1.039 340 T CA 1.765 63.919 62.100 0.091 0.000 1.142 340 T CB -0.341 68.666 68.868 0.232 0.000 0.866 340 T HN 0.379 nan 8.240 nan 0.000 0.444 341 E N 0.918 121.075 120.200 -0.072 0.000 2.077 341 E HA -0.076 4.274 4.350 0.000 0.000 0.193 341 E C 2.515 178.980 176.600 -0.225 0.000 0.989 341 E CA 1.027 57.362 56.400 -0.110 0.000 0.800 341 E CB -0.203 29.447 29.700 -0.084 0.000 0.746 341 E HN 0.476 nan 8.360 nan 0.000 0.452 342 A N 0.953 123.581 122.820 -0.320 0.000 1.898 342 A HA -0.172 4.148 4.320 0.000 0.000 0.216 342 A C 2.128 179.275 177.584 -0.728 0.000 1.181 342 A CA 1.163 52.868 52.037 -0.553 0.000 0.620 342 A CB -0.273 18.444 19.000 -0.472 0.000 0.819 342 A HN 0.119 nan 8.150 nan 0.000 0.442 343 M N -0.194 119.089 119.600 -0.527 0.000 2.117 343 M HA -0.109 4.372 4.480 0.000 0.000 0.262 343 M C 2.175 178.395 176.300 -0.134 0.000 1.065 343 M CA 2.014 57.121 55.300 -0.323 0.000 1.114 343 M CB -1.921 30.396 32.600 -0.472 0.000 1.361 343 M HN 0.450 nan 8.290 nan 0.000 0.408 344 T N 0.062 114.542 114.554 -0.122 0.000 2.746 344 T HA -0.119 4.231 4.350 0.000 0.000 0.267 344 T C 1.972 176.614 174.700 -0.097 0.000 1.039 344 T CA 1.122 63.188 62.100 -0.057 0.000 1.142 344 T CB -0.199 68.643 68.868 -0.043 0.000 0.866 344 T HN 0.378 nan 8.240 nan 0.000 0.444 345 R N -0.021 120.351 120.500 -0.213 0.000 2.120 345 R HA -0.058 4.283 4.340 0.000 0.000 0.234 345 R C 1.683 177.917 176.300 -0.110 0.000 1.123 345 R CA 1.106 57.081 56.100 -0.208 0.000 0.975 345 R CB -0.257 29.850 30.300 -0.321 0.000 0.866 345 R HN 0.439 nan 8.270 nan 0.000 0.446 346 Y N -0.082 120.162 120.300 -0.093 0.000 2.529 346 Y HA 0.116 4.666 4.550 0.000 0.000 0.290 346 Y C 0.832 176.683 175.900 -0.082 0.000 1.177 346 Y CA -0.419 57.617 58.100 -0.106 0.000 1.305 346 Y CB -0.099 38.326 38.460 -0.057 0.000 1.047 346 Y HN -0.070 nan 8.280 nan 0.000 0.522 347 S N -0.039 115.703 115.700 0.070 0.000 3.978 347 S HA -0.078 4.392 4.470 0.000 0.000 0.402 347 S C -0.038 174.589 174.600 0.044 0.000 0.927 347 S CA 0.459 58.686 58.200 0.045 0.000 1.197 347 S CB -1.406 61.806 63.200 0.019 0.000 0.855 347 S HN 0.701 nan 8.310 nan 0.000 0.524 348 A N 1.981 124.849 122.820 0.081 0.000 3.415 348 A HA 0.562 4.882 4.320 0.000 0.000 0.244 348 A C -2.282 175.438 177.584 0.227 0.000 0.988 348 A CA -0.660 51.464 52.037 0.144 0.000 0.991 348 A CB 0.820 19.944 19.000 0.206 0.000 1.240 348 A HN 0.445 nan 8.150 nan 0.000 0.541 349 P HA 0.296 nan 4.420 nan 0.000 0.272 349 P C -2.892 174.493 177.300 0.143 0.000 1.230 349 P CA -0.867 62.308 63.100 0.124 0.000 0.788 349 P CB 0.523 32.224 31.700 0.003 0.000 0.949 350 P HA 0.156 nan 4.420 nan 0.000 0.282 350 P C 0.576 177.823 177.300 -0.088 0.000 1.259 350 P CA -0.098 62.932 63.100 -0.118 0.000 0.826 350 P CB 1.052 32.653 31.700 -0.165 0.000 1.064 351 G N 1.075 109.806 108.800 -0.115 0.000 2.648 351 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 351 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 351 G C -0.046 174.814 174.900 -0.067 0.000 1.386 351 G CA 0.138 45.198 45.100 -0.066 0.000 0.920 351 G HN 0.474 nan 8.290 nan 0.000 0.540 352 D N 1.980 122.337 120.400 -0.073 0.000 2.304 352 D HA 0.326 4.967 4.640 0.000 0.000 0.250 352 D C -2.292 173.970 176.300 -0.064 0.000 1.107 352 D CA -0.856 53.113 54.000 -0.052 0.000 0.885 352 D CB 1.518 42.296 40.800 -0.037 0.000 1.192 352 D HN 0.001 nan 8.370 nan 0.000 0.436 353 P HA 0.157 nan 4.420 nan 0.000 0.271 353 P C -2.346 174.965 177.300 0.019 0.000 1.216 353 P CA -1.046 62.056 63.100 0.003 0.000 0.776 353 P CB -0.217 31.492 31.700 0.015 0.000 0.881 354 P HA 0.084 nan 4.420 nan 0.000 0.271 354 P C -0.738 176.574 177.300 0.021 0.000 1.218 354 P CA 0.079 63.240 63.100 0.102 0.000 0.780 354 P CB 0.844 32.677 31.700 0.223 0.000 0.901 355 Q N 2.650 122.475 119.800 0.042 0.000 2.340 355 Q HA 0.381 4.721 4.340 0.000 0.000 0.268 355 Q C -2.473 173.528 176.000 0.002 0.000 1.031 355 Q CA -2.350 53.458 55.803 0.010 0.000 0.804 355 Q CB 2.124 30.876 28.738 0.023 0.000 1.286 355 Q HN 0.303 nan 8.270 nan 0.000 0.448 356 P HA 0.105 nan 4.420 nan 0.000 0.271 356 P C -0.979 176.173 177.300 -0.247 0.000 1.216 356 P CA 0.073 63.085 63.100 -0.147 0.000 0.771 356 P CB 0.877 32.486 31.700 -0.151 0.000 0.864 357 E N 1.948 121.952 120.200 -0.327 0.000 2.256 357 E HA 0.257 4.607 4.350 0.000 0.000 0.267 357 E C -0.536 175.822 176.600 -0.403 0.000 0.892 357 E CA -0.435 55.813 56.400 -0.252 0.000 0.775 357 E CB 1.414 31.076 29.700 -0.064 0.000 1.207 357 E HN 0.437 nan 8.360 nan 0.000 0.420 358 Y N -0.339 120.114 120.300 0.256 0.000 2.641 358 Y HA 0.201 4.751 4.550 0.000 0.000 0.248 358 Y C 0.087 176.248 175.900 0.436 0.000 1.170 358 Y CA -0.475 57.843 58.100 0.363 0.000 1.201 358 Y CB 1.068 39.636 38.460 0.180 0.000 1.232 358 Y HN 0.247 nan 8.280 nan 0.000 0.537 359 D N 0.323 120.870 120.400 0.246 0.000 2.620 359 D HA 0.127 4.767 4.640 0.000 0.000 0.252 359 D C 0.551 176.590 176.300 -0.435 0.000 1.207 359 D CA -0.366 53.625 54.000 -0.014 0.000 0.884 359 D CB 1.831 42.645 40.800 0.025 0.000 1.262 359 D HN 0.101 nan 8.370 nan 0.000 0.552 360 L N 4.303 124.936 121.223 -0.983 0.000 2.081 360 L HA -0.107 4.234 4.340 0.000 0.000 0.212 360 L C 1.710 178.260 176.870 -0.533 0.000 1.080 360 L CA 2.018 56.170 54.840 -1.147 0.000 0.754 360 L CB -0.323 40.910 42.059 -1.375 0.000 0.893 360 L HN 0.546 nan 8.230 nan 0.000 0.433 361 E N -0.763 119.230 120.200 -0.345 0.000 2.209 361 E HA -0.206 4.144 4.350 0.000 0.000 0.196 361 E C 1.990 178.499 176.600 -0.151 0.000 0.993 361 E CA 1.206 57.487 56.400 -0.198 0.000 0.819 361 E CB -0.217 29.410 29.700 -0.120 0.000 0.745 361 E HN 0.543 nan 8.360 nan 0.000 0.477 362 L N 0.690 121.823 121.223 -0.151 0.000 2.591 362 L HA 0.147 4.488 4.340 0.000 0.000 0.228 362 L C 0.594 177.409 176.870 -0.093 0.000 1.133 362 L CA -0.151 54.634 54.840 -0.092 0.000 0.880 362 L CB 0.163 42.192 42.059 -0.050 0.000 1.033 362 L HN 0.025 nan 8.230 nan 0.000 0.450 363 I N 0.224 120.710 120.570 -0.141 0.000 2.322 363 I HA 0.072 4.242 4.170 0.000 0.000 0.292 363 I C 0.120 176.185 176.117 -0.086 0.000 1.060 363 I CA 0.210 61.443 61.300 -0.112 0.000 1.309 363 I CB 1.098 39.007 38.000 -0.152 0.000 1.415 363 I HN -0.093 nan 8.210 nan 0.000 0.492 364 T N 5.292 119.816 114.554 -0.050 0.000 2.744 364 T HA 0.423 4.773 4.350 0.000 0.000 0.291 364 T C -0.172 174.515 174.700 -0.022 0.000 0.957 364 T CA -0.541 61.541 62.100 -0.031 0.000 1.002 364 T CB 0.692 69.548 68.868 -0.020 0.000 0.919 364 T HN 0.710 nan 8.240 nan 0.000 0.468 365 S N 1.117 116.808 115.700 -0.016 0.000 2.575 365 S HA 0.402 4.872 4.470 0.000 0.000 0.278 365 S C 0.130 174.733 174.600 0.006 0.000 1.139 365 S CA -0.828 57.362 58.200 -0.017 0.000 0.954 365 S CB 0.453 63.628 63.200 -0.042 0.000 1.054 365 S HN 0.893 nan 8.310 nan 0.000 0.483 366 C N 2.208 121.514 119.300 0.010 0.000 4.365 366 C HA -0.173 4.287 4.460 0.000 0.000 0.299 366 C C 1.368 176.418 174.990 0.101 0.000 1.409 366 C CA 0.596 59.642 59.018 0.047 0.000 2.007 366 C CB -3.354 24.404 27.740 0.030 0.000 1.264 366 C HN 1.765 nan 8.230 nan 0.000 0.777 367 S N -1.964 113.778 115.700 0.071 0.000 3.358 367 S HA -0.209 4.262 4.470 0.000 0.000 0.309 367 S C 0.311 174.949 174.600 0.065 0.000 1.247 367 S CA 1.282 59.520 58.200 0.062 0.000 0.961 367 S CB -0.946 62.300 63.200 0.078 0.000 1.074 367 S HN 1.016 nan 8.310 nan 0.000 0.625 368 S N 1.928 117.680 115.700 0.086 0.000 2.677 368 S HA 0.802 5.272 4.470 0.000 0.000 0.304 368 S C -0.259 174.365 174.600 0.039 0.000 1.108 368 S CA -0.811 57.457 58.200 0.113 0.000 0.944 368 S CB 1.676 65.011 63.200 0.224 0.000 1.127 368 S HN 0.636 nan 8.310 nan 0.000 0.511 369 N N -0.753 117.961 118.700 0.022 0.000 2.591 369 N HA 0.354 5.094 4.740 0.000 0.000 0.263 369 N C -1.702 173.754 175.510 -0.090 0.000 1.308 369 N CA -0.556 52.465 53.050 -0.050 0.000 0.837 369 N CB 0.989 39.435 38.487 -0.068 0.000 1.548 369 N HN 0.322 nan 8.380 nan 0.000 0.493 370 V N 0.584 120.411 119.914 -0.144 0.000 2.583 370 V HA 0.436 4.556 4.120 0.000 0.000 0.287 370 V C 0.504 176.465 176.094 -0.221 0.000 1.051 370 V CA 0.046 62.236 62.300 -0.183 0.000 1.010 370 V CB 0.961 32.674 31.823 -0.184 0.000 0.988 370 V HN 0.850 nan 8.190 nan 0.000 0.478 371 S N 3.039 118.513 115.700 -0.377 0.000 2.732 371 S HA 0.802 5.272 4.470 0.000 0.000 0.293 371 S C -1.355 173.069 174.600 -0.294 0.000 1.159 371 S CA -0.502 57.490 58.200 -0.346 0.000 0.847 371 S CB 2.083 65.066 63.200 -0.363 0.000 1.169 371 S HN 0.578 nan 8.310 nan 0.000 0.501 372 V N 1.099 120.960 119.914 -0.090 0.000 2.789 372 V HA 0.959 5.079 4.120 0.000 0.000 0.311 372 V C -0.159 175.921 176.094 -0.024 0.000 1.073 372 V CA 0.285 62.508 62.300 -0.129 0.000 0.921 372 V CB 1.249 32.848 31.823 -0.373 0.000 1.009 372 V HN 1.272 nan 8.190 nan 0.000 0.426 373 A N 4.712 127.390 122.820 -0.235 0.000 2.566 373 A HA 0.884 5.204 4.320 0.000 0.000 0.291 373 A C -1.273 175.855 177.584 -0.760 0.000 1.278 373 A CA -0.558 51.179 52.037 -0.499 0.000 0.711 373 A CB 1.767 20.259 19.000 -0.847 0.000 1.332 373 A HN 0.880 nan 8.150 nan 0.000 0.478 374 H N 0.419 119.157 119.070 -0.553 0.000 2.679 374 H HA 0.369 4.926 4.556 0.000 0.000 0.360 374 H C -1.092 173.962 175.328 -0.458 0.000 1.105 374 H CA -0.371 55.385 56.048 -0.486 0.000 1.196 374 H CB 1.872 31.303 29.762 -0.551 0.000 1.636 374 H HN 0.919 nan 8.280 nan 0.000 0.531 375 D N 1.010 121.340 120.400 -0.117 0.000 2.440 375 D HA 0.177 4.817 4.640 0.000 0.000 0.269 375 D C 1.379 177.783 176.300 0.172 0.000 1.249 375 D CA -0.302 53.699 54.000 0.001 0.000 1.055 375 D CB 0.348 41.142 40.800 -0.011 0.000 1.104 375 D HN 0.428 nan 8.370 nan 0.000 0.561 376 A N -0.250 122.660 122.820 0.150 0.000 1.908 376 A HA -0.175 4.146 4.320 0.000 0.000 0.218 376 A C 2.130 179.783 177.584 0.115 0.000 1.181 376 A CA 2.764 54.880 52.037 0.132 0.000 0.627 376 A CB -1.334 17.709 19.000 0.072 0.000 0.818 376 A HN 0.648 nan 8.150 nan 0.000 0.445 377 S N -2.164 113.588 115.700 0.088 0.000 2.453 377 S HA 0.320 4.791 4.470 0.000 0.000 0.231 377 S C 1.514 176.161 174.600 0.078 0.000 1.005 377 S CA 1.306 59.545 58.200 0.065 0.000 0.949 377 S CB -0.249 62.978 63.200 0.046 0.000 0.774 377 S HN 1.979 nan 8.310 nan 0.000 0.510 378 G N 0.887 109.756 108.800 0.114 0.000 2.179 378 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 378 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 378 G C -0.067 174.934 174.900 0.169 0.000 0.990 378 G CA 0.039 45.208 45.100 0.115 0.000 0.646 378 G HN 0.742 nan 8.290 nan 0.000 0.517 379 K N 0.926 121.383 120.400 0.095 0.000 2.382 379 K HA 0.418 4.738 4.320 0.000 0.000 0.275 379 K C 0.772 177.337 176.600 -0.059 0.000 1.009 379 K CA -0.580 55.733 56.287 0.043 0.000 0.970 379 K CB 0.295 32.798 32.500 0.005 0.000 0.934 379 K HN 0.265 nan 8.250 nan 0.000 0.479 380 R N 2.003 122.405 120.500 -0.164 0.000 2.489 380 R HA 0.112 4.452 4.340 0.000 0.000 0.287 380 R C -0.857 175.197 176.300 -0.409 0.000 1.053 380 R CA -0.187 55.627 56.100 -0.477 0.000 1.036 380 R CB 0.727 30.787 30.300 -0.400 0.000 0.966 380 R HN 0.281 nan 8.270 nan 0.000 0.432 381 V N 5.305 124.929 119.914 -0.482 0.000 2.483 381 V HA 0.213 4.333 4.120 0.000 0.000 0.297 381 V C -0.957 174.991 176.094 -0.244 0.000 1.027 381 V CA -0.865 61.270 62.300 -0.276 0.000 0.855 381 V CB 1.248 32.963 31.823 -0.179 0.000 0.995 381 V HN 0.592 nan 8.190 nan 0.000 0.424 382 Y N 5.713 126.002 120.300 -0.018 0.000 2.319 382 Y HA 0.579 5.129 4.550 0.000 0.000 0.328 382 Y C 0.076 176.015 175.900 0.066 0.000 1.133 382 Y CA -0.078 58.009 58.100 -0.021 0.000 1.265 382 Y CB 0.867 39.282 38.460 -0.075 0.000 1.218 382 Y HN 0.728 nan 8.280 nan 0.000 0.508 383 Y N 0.772 121.123 120.300 0.085 0.000 2.625 383 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 383 Y C -2.182 173.772 175.900 0.090 0.000 1.123 383 Y CA -2.038 56.097 58.100 0.058 0.000 1.046 383 Y CB 0.673 39.136 38.460 0.006 0.000 1.299 383 Y HN 0.438 nan 8.280 nan 0.000 0.464 384 L N 2.225 123.501 121.223 0.088 0.000 2.292 384 L HA 0.730 5.071 4.340 0.000 0.000 0.284 384 L C 0.058 177.115 176.870 0.312 0.000 1.065 384 L CA 0.450 55.349 54.840 0.099 0.000 0.806 384 L CB 1.374 43.527 42.059 0.156 0.000 1.175 384 L HN 1.029 nan 8.230 nan 0.000 0.431 385 T N 4.232 118.921 114.554 0.224 0.000 2.716 385 T HA 0.879 5.229 4.350 0.000 0.000 0.286 385 T C -1.178 173.628 174.700 0.177 0.000 1.052 385 T CA -0.614 61.687 62.100 0.334 0.000 1.024 385 T CB 1.154 70.201 68.868 0.300 0.000 1.349 385 T HN 0.830 nan 8.240 nan 0.000 0.525 386 R N 0.408 120.948 120.500 0.067 0.000 2.728 386 R HA 0.444 4.784 4.340 0.000 0.000 0.274 386 R C -1.519 174.619 176.300 -0.271 0.000 1.030 386 R CA -1.000 55.024 56.100 -0.127 0.000 0.876 386 R CB 0.376 30.517 30.300 -0.264 0.000 1.259 386 R HN 0.532 nan 8.270 nan 0.000 0.468 387 D N 1.705 121.945 120.400 -0.266 0.000 2.450 387 D HA 0.045 4.685 4.640 0.000 0.000 0.247 387 D C -1.357 174.573 176.300 -0.617 0.000 1.162 387 D CA -1.257 52.542 54.000 -0.335 0.000 0.879 387 D CB 1.265 41.948 40.800 -0.196 0.000 1.163 387 D HN 0.346 nan 8.370 nan 0.000 0.472 388 P HA -0.003 nan 4.420 nan 0.000 0.249 388 P C 1.167 178.131 177.300 -0.560 0.000 1.229 388 P CA 0.212 62.617 63.100 -1.159 0.000 0.788 388 P CB 0.251 31.170 31.700 -1.301 0.000 1.072 389 T N -0.036 114.319 114.554 -0.331 0.000 2.580 389 T HA -0.165 4.186 4.350 0.000 0.000 0.265 389 T C 1.749 176.384 174.700 -0.110 0.000 1.063 389 T CA 2.568 64.572 62.100 -0.159 0.000 1.170 389 T CB -1.344 67.474 68.868 -0.084 0.000 0.863 389 T HN 0.191 nan 8.240 nan 0.000 0.418 390 T N 2.366 116.861 114.554 -0.099 0.000 2.708 390 T HA -0.065 4.285 4.350 0.000 0.000 0.266 390 T C -0.505 174.151 174.700 -0.074 0.000 1.037 390 T CA 1.360 63.425 62.100 -0.058 0.000 1.146 390 T CB -1.315 67.549 68.868 -0.006 0.000 0.865 390 T HN 0.346 nan 8.240 nan 0.000 0.435 391 P HA 0.002 nan 4.420 nan 0.000 0.216 391 P C 1.490 178.825 177.300 0.057 0.000 1.150 391 P CA 0.907 64.006 63.100 -0.002 0.000 0.837 391 P CB -0.168 31.502 31.700 -0.051 0.000 0.786 392 L N -1.531 119.681 121.223 -0.018 0.000 2.109 392 L HA -0.076 4.265 4.340 0.000 0.000 0.207 392 L C 2.434 179.349 176.870 0.075 0.000 1.086 392 L CA 1.241 56.104 54.840 0.039 0.000 0.760 392 L CB -1.032 41.012 42.059 -0.025 0.000 0.910 392 L HN -0.053 nan 8.230 nan 0.000 0.437 393 A N 0.309 123.158 122.820 0.048 0.000 1.902 393 A HA -0.194 4.126 4.320 0.000 0.000 0.217 393 A C 2.372 180.028 177.584 0.120 0.000 1.181 393 A CA 1.385 53.470 52.037 0.080 0.000 0.623 393 A CB -0.410 18.610 19.000 0.034 0.000 0.818 393 A HN 0.307 nan 8.150 nan 0.000 0.443 394 R N -0.588 119.956 120.500 0.073 0.000 2.092 394 R HA -0.021 4.320 4.340 0.000 0.000 0.231 394 R C 2.462 178.918 176.300 0.261 0.000 1.119 394 R CA 1.054 57.216 56.100 0.103 0.000 0.970 394 R CB -0.432 29.872 30.300 0.005 0.000 0.864 394 R HN 0.508 nan 8.270 nan 0.000 0.440 395 A N 1.387 124.384 122.820 0.296 0.000 1.902 395 A HA -0.131 4.189 4.320 0.000 0.000 0.217 395 A C 2.376 180.225 177.584 0.442 0.000 1.181 395 A CA 1.704 54.038 52.037 0.496 0.000 0.623 395 A CB -0.607 18.700 19.000 0.512 0.000 0.818 395 A HN 0.391 nan 8.150 nan 0.000 0.443 396 A N -1.345 121.633 122.820 0.264 0.000 1.902 396 A HA -0.192 4.128 4.320 0.000 0.000 0.217 396 A C 2.105 179.812 177.584 0.205 0.000 1.181 396 A CA 1.409 53.558 52.037 0.185 0.000 0.623 396 A CB -0.865 18.228 19.000 0.155 0.000 0.818 396 A HN 0.829 nan 8.150 nan 0.000 0.443 397 W N 0.910 122.269 121.300 0.099 0.000 2.355 397 W HA -0.152 4.508 4.660 0.000 0.000 0.309 397 W C 1.743 178.326 176.519 0.107 0.000 1.206 397 W CA 1.971 59.359 57.345 0.071 0.000 1.284 397 W CB -0.373 29.107 29.460 0.033 0.000 1.145 397 W HN 0.545 nan 8.180 nan 0.000 0.502 398 E N -0.812 119.660 120.200 0.453 0.000 2.338 398 E HA -0.144 4.206 4.350 0.000 0.000 0.197 398 E C 1.964 178.797 176.600 0.388 0.000 1.007 398 E CA 1.561 58.222 56.400 0.435 0.000 0.849 398 E CB -0.131 29.875 29.700 0.509 0.000 0.774 398 E HN 0.089 nan 8.360 nan 0.000 0.506 399 T N 0.088 114.837 114.554 0.325 0.000 2.867 399 T HA -0.073 4.277 4.350 0.000 0.000 0.268 399 T C 1.705 176.418 174.700 0.021 0.000 1.057 399 T CA 1.229 63.439 62.100 0.183 0.000 1.136 399 T CB 0.067 69.048 68.868 0.189 0.000 0.874 399 T HN 0.215 nan 8.240 nan 0.000 0.466 400 A N 0.210 122.993 122.820 -0.062 0.000 2.343 400 A HA 0.343 4.663 4.320 0.000 0.000 0.223 400 A C 0.843 178.290 177.584 -0.229 0.000 1.214 400 A CA -0.115 51.817 52.037 -0.174 0.000 0.900 400 A CB 0.486 19.338 19.000 -0.246 0.000 0.942 400 A HN 0.110 nan 8.150 nan 0.000 0.507 401 R N 0.534 120.931 120.500 -0.173 0.000 2.604 401 R HA 0.331 4.671 4.340 0.000 0.000 0.281 401 R C -1.593 174.690 176.300 -0.027 0.000 1.020 401 R CA -0.620 55.400 56.100 -0.133 0.000 0.899 401 R CB 0.863 31.154 30.300 -0.014 0.000 1.205 401 R HN 0.352 nan 8.270 nan 0.000 0.450 402 H N 1.625 120.767 119.070 0.120 0.000 2.690 402 H HA 0.201 4.757 4.556 0.000 0.000 0.314 402 H C 0.501 175.901 175.328 0.118 0.000 1.069 402 H CA 0.176 56.296 56.048 0.120 0.000 1.436 402 H CB 1.056 30.862 29.762 0.073 0.000 1.462 402 H HN 0.568 nan 8.280 nan 0.000 0.511 403 T N -0.072 114.621 114.554 0.232 0.000 2.932 403 T HA 0.303 4.653 4.350 0.000 0.000 0.289 403 T C -1.658 173.071 174.700 0.048 0.000 1.039 403 T CA -1.968 60.214 62.100 0.136 0.000 1.024 403 T CB 1.897 70.849 68.868 0.140 0.000 1.090 403 T HN 0.151 nan 8.240 nan 0.000 0.496 404 P HA 0.140 nan 4.420 nan 0.000 0.219 404 P C -0.193 177.084 177.300 -0.039 0.000 1.150 404 P CA 0.310 63.371 63.100 -0.066 0.000 0.814 404 P CB 0.123 31.776 31.700 -0.077 0.000 0.787 405 V N 1.369 121.262 119.914 -0.034 0.000 2.444 405 V HA 0.216 4.337 4.120 0.000 0.000 0.294 405 V C -0.210 175.845 176.094 -0.064 0.000 1.022 405 V CA -0.841 61.427 62.300 -0.053 0.000 0.850 405 V CB 1.580 33.370 31.823 -0.055 0.000 0.992 405 V HN -0.008 nan 8.190 nan 0.000 0.426 406 N N 3.202 121.817 118.700 -0.141 0.000 2.555 406 N HA 0.051 4.791 4.740 0.000 0.000 0.244 406 N C 1.417 176.719 175.510 -0.347 0.000 1.114 406 N CA 0.210 53.098 53.050 -0.270 0.000 0.963 406 N CB 1.570 39.737 38.487 -0.533 0.000 1.276 406 N HN 0.837 nan 8.380 nan 0.000 0.510 407 S N 2.098 117.714 115.700 -0.140 0.000 2.399 407 S HA -0.131 4.339 4.470 0.000 0.000 0.231 407 S C 1.870 176.438 174.600 -0.053 0.000 1.022 407 S CA 0.270 58.427 58.200 -0.071 0.000 0.983 407 S CB -0.441 62.764 63.200 0.008 0.000 0.803 407 S HN 0.797 nan 8.310 nan 0.000 0.480 408 W N 1.431 122.642 121.300 -0.148 0.000 2.342 408 W HA -0.082 4.578 4.660 0.000 0.000 0.297 408 W C 1.717 178.161 176.519 -0.124 0.000 1.213 408 W CA 0.634 57.840 57.345 -0.230 0.000 1.251 408 W CB -0.979 27.933 29.460 -0.913 0.000 1.136 408 W HN 0.384 nan 8.180 nan 0.000 0.526 409 L N 2.809 123.460 121.223 -0.953 0.000 2.044 409 L HA 0.198 4.538 4.340 0.000 0.000 0.205 409 L C 2.681 179.368 176.870 -0.307 0.000 1.075 409 L CA 2.848 57.156 54.840 -0.887 0.000 0.747 409 L CB -1.363 39.889 42.059 -1.344 0.000 0.903 409 L HN 0.034 nan 8.230 nan 0.000 0.435 410 G N -0.590 108.062 108.800 -0.247 0.000 2.418 410 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 410 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 410 G C 1.448 176.361 174.900 0.022 0.000 1.158 410 G CA 0.790 45.826 45.100 -0.106 0.000 0.771 410 G HN 0.439 nan 8.290 nan 0.000 0.545 411 N N 0.582 119.356 118.700 0.122 0.000 2.120 411 N HA -0.027 4.713 4.740 0.000 0.000 0.188 411 N C 2.230 177.884 175.510 0.239 0.000 1.024 411 N CA 0.705 53.949 53.050 0.323 0.000 0.852 411 N CB -0.202 38.545 38.487 0.433 0.000 1.003 411 N HN 0.342 nan 8.380 nan 0.000 0.424 412 I N 0.861 121.535 120.570 0.174 0.000 2.252 412 I HA -0.205 3.965 4.170 0.000 0.000 0.245 412 I C 2.018 178.184 176.117 0.081 0.000 1.102 412 I CA 0.747 62.129 61.300 0.136 0.000 1.385 412 I CB -0.109 38.050 38.000 0.264 0.000 1.064 412 I HN 0.043 nan 8.210 nan 0.000 0.414 413 I N -0.045 120.578 120.570 0.088 0.000 2.142 413 I HA -0.322 3.848 4.170 0.000 0.000 0.240 413 I C 2.518 178.729 176.117 0.156 0.000 1.078 413 I CA 1.351 62.727 61.300 0.126 0.000 1.343 413 I CB -0.271 37.787 38.000 0.096 0.000 1.046 413 I HN 0.213 nan 8.210 nan 0.000 0.405 414 M N -0.644 118.962 119.600 0.009 0.000 2.254 414 M HA -0.135 4.345 4.480 0.000 0.000 0.265 414 M C 1.137 177.196 176.300 -0.402 0.000 1.066 414 M CA 1.789 56.969 55.300 -0.201 0.000 1.123 414 M CB -0.765 31.594 32.600 -0.401 0.000 1.388 414 M HN 0.221 nan 8.290 nan 0.000 0.425 415 Y N -0.825 119.470 120.300 -0.009 0.000 2.720 415 Y HA 0.490 5.040 4.550 0.000 0.000 0.268 415 Y C 1.783 177.431 175.900 -0.421 0.000 1.142 415 Y CA -0.291 57.691 58.100 -0.196 0.000 1.193 415 Y CB -0.977 37.329 38.460 -0.258 0.000 1.176 415 Y HN 0.144 nan 8.280 nan 0.000 0.542 416 A N 1.181 123.780 122.820 -0.368 0.000 1.927 416 A HA -0.191 4.129 4.320 0.000 0.000 0.220 416 A C -0.376 176.926 177.584 -0.470 0.000 1.185 416 A CA 1.864 53.652 52.037 -0.415 0.000 0.639 416 A CB -1.442 17.287 19.000 -0.452 0.000 0.820 416 A HN 0.289 nan 8.150 nan 0.000 0.451 417 P HA 0.030 nan 4.420 nan 0.000 0.237 417 P C 0.618 177.664 177.300 -0.425 0.000 1.178 417 P CA 1.160 63.993 63.100 -0.445 0.000 0.766 417 P CB -0.519 30.938 31.700 -0.405 0.000 0.876 418 T N -2.379 111.925 114.554 -0.416 0.000 2.898 418 T HA 0.094 4.444 4.350 0.000 0.000 0.301 418 T C 1.141 175.460 174.700 -0.636 0.000 1.049 418 T CA -0.625 61.182 62.100 -0.489 0.000 1.095 418 T CB 0.581 68.979 68.868 -0.783 0.000 0.976 418 T HN -0.167 nan 8.240 nan 0.000 0.539 419 L N 2.546 123.299 121.223 -0.783 0.000 2.042 419 L HA 0.006 4.346 4.340 0.000 0.000 0.210 419 L C 2.374 178.936 176.870 -0.514 0.000 1.076 419 L CA 1.748 56.074 54.840 -0.856 0.000 0.749 419 L CB -0.953 40.448 42.059 -1.096 0.000 0.893 419 L HN 0.930 nan 8.230 nan 0.000 0.432 420 W N -0.748 120.349 121.300 -0.337 0.000 2.409 420 W HA 0.065 4.725 4.660 0.000 0.000 0.299 420 W C 2.035 178.430 176.519 -0.206 0.000 1.203 420 W CA 0.787 57.972 57.345 -0.266 0.000 1.298 420 W CB -1.425 27.914 29.460 -0.201 0.000 1.127 420 W HN 0.307 nan 8.180 nan 0.000 0.528 421 A N 1.870 124.266 122.820 -0.706 0.000 1.898 421 A HA -0.138 4.182 4.320 0.000 0.000 0.216 421 A C 2.253 179.713 177.584 -0.208 0.000 1.181 421 A CA 1.857 53.631 52.037 -0.438 0.000 0.620 421 A CB -0.773 17.821 19.000 -0.677 0.000 0.819 421 A HN 0.310 nan 8.150 nan 0.000 0.442 422 R N -1.396 118.907 120.500 -0.328 0.000 2.057 422 R HA 0.012 4.352 4.340 0.000 0.000 0.229 422 R C 2.407 178.565 176.300 -0.238 0.000 1.136 422 R CA 1.579 57.518 56.100 -0.268 0.000 0.952 422 R CB -0.388 29.628 30.300 -0.474 0.000 0.848 422 R HN 0.633 nan 8.270 nan 0.000 0.430 423 M N 0.301 119.612 119.600 -0.482 0.000 2.132 423 M HA -0.116 4.364 4.480 0.000 0.000 0.263 423 M C 1.651 177.820 176.300 -0.218 0.000 1.065 423 M CA 1.824 56.857 55.300 -0.446 0.000 1.122 423 M CB 0.178 32.489 32.600 -0.483 0.000 1.365 423 M HN 0.098 nan 8.290 nan 0.000 0.411 424 I N -0.757 119.557 120.570 -0.427 0.000 2.834 424 I HA -0.131 4.040 4.170 0.000 0.000 0.239 424 I C 2.098 178.077 176.117 -0.230 0.000 1.073 424 I CA 0.263 61.089 61.300 -0.791 0.000 1.459 424 I CB -0.473 37.057 38.000 -0.784 0.000 1.288 424 I HN 0.202 nan 8.210 nan 0.000 0.455 425 L N 0.284 121.546 121.223 0.064 0.000 1.989 425 L HA -0.256 4.085 4.340 0.000 0.000 0.211 425 L C 2.709 179.878 176.870 0.498 0.000 1.071 425 L CA 1.766 56.830 54.840 0.374 0.000 0.749 425 L CB -0.557 41.758 42.059 0.426 0.000 0.890 425 L HN 0.302 nan 8.230 nan 0.000 0.431 426 M N -0.847 119.018 119.600 0.442 0.000 2.086 426 M HA -0.188 4.292 4.480 0.000 0.000 0.261 426 M C 2.347 179.147 176.300 0.834 0.000 1.067 426 M CA 2.170 57.846 55.300 0.627 0.000 1.116 426 M CB -0.609 32.185 32.600 0.324 0.000 1.348 426 M HN 0.280 nan 8.290 nan 0.000 0.407 427 T N -1.405 113.597 114.554 0.747 0.000 2.674 427 T HA -0.232 4.119 4.350 0.000 0.000 0.265 427 T C 1.654 176.618 174.700 0.440 0.000 1.039 427 T CA 1.931 64.406 62.100 0.626 0.000 1.150 427 T CB -0.595 68.691 68.868 0.696 0.000 0.864 427 T HN 0.453 nan 8.240 nan 0.000 0.427 428 H N 0.472 119.699 119.070 0.262 0.000 2.293 428 H HA -0.031 4.525 4.556 0.000 0.000 0.300 428 H C 1.812 176.971 175.328 -0.281 0.000 1.082 428 H CA 1.681 57.738 56.048 0.015 0.000 1.308 428 H CB -0.519 29.131 29.762 -0.187 0.000 1.375 428 H HN 0.365 nan 8.280 nan 0.000 0.495 429 F N -1.170 118.712 119.950 -0.113 0.000 2.206 429 F HA -0.028 4.499 4.527 0.000 0.000 0.298 429 F C 2.054 177.634 175.800 -0.366 0.000 1.090 429 F CA 0.583 58.259 58.000 -0.539 0.000 1.323 429 F CB -0.565 37.605 39.000 -1.383 0.000 1.028 429 F HN 0.134 nan 8.300 nan 0.000 0.492 430 F N -0.389 119.623 119.950 0.103 0.000 2.234 430 F HA -0.196 4.331 4.527 0.000 0.000 0.299 430 F C 2.738 178.548 175.800 0.017 0.000 1.087 430 F CA 1.500 59.588 58.000 0.146 0.000 1.340 430 F CB -0.927 38.275 39.000 0.336 0.000 1.031 430 F HN -0.075 nan 8.300 nan 0.000 0.500 431 S N 0.464 116.211 115.700 0.077 0.000 2.356 431 S HA -0.186 4.284 4.470 0.000 0.000 0.223 431 S C 2.146 176.682 174.600 -0.106 0.000 1.032 431 S CA 1.534 59.709 58.200 -0.042 0.000 1.005 431 S CB -0.481 62.669 63.200 -0.083 0.000 0.867 431 S HN 0.316 nan 8.310 nan 0.000 0.449 432 I N 1.330 121.770 120.570 -0.217 0.000 2.142 432 I HA -0.201 3.969 4.170 0.000 0.000 0.240 432 I C 2.313 178.377 176.117 -0.087 0.000 1.078 432 I CA 1.287 62.467 61.300 -0.200 0.000 1.343 432 I CB -0.451 37.358 38.000 -0.319 0.000 1.046 432 I HN 0.313 nan 8.210 nan 0.000 0.405 433 L N 0.088 121.262 121.223 -0.083 0.000 2.042 433 L HA -0.252 4.088 4.340 0.000 0.000 0.210 433 L C 2.567 179.442 176.870 0.009 0.000 1.076 433 L CA 1.364 56.184 54.840 -0.033 0.000 0.749 433 L CB -0.598 41.401 42.059 -0.099 0.000 0.893 433 L HN 0.277 nan 8.230 nan 0.000 0.432 434 L N -0.364 120.876 121.223 0.027 0.000 1.994 434 L HA -0.215 4.125 4.340 0.000 0.000 0.208 434 L C 2.878 179.757 176.870 0.016 0.000 1.071 434 L CA 1.383 56.249 54.840 0.044 0.000 0.745 434 L CB -0.638 41.451 42.059 0.051 0.000 0.892 434 L HN 0.241 nan 8.230 nan 0.000 0.431 435 A N -1.069 121.747 122.820 -0.007 0.000 1.978 435 A HA -0.209 4.112 4.320 0.000 0.000 0.220 435 A C 2.058 179.641 177.584 -0.002 0.000 1.170 435 A CA 1.423 53.451 52.037 -0.014 0.000 0.636 435 A CB -0.269 18.710 19.000 -0.035 0.000 0.810 435 A HN 0.452 nan 8.150 nan 0.000 0.448 436 Q N -1.217 118.587 119.800 0.007 0.000 2.319 436 Q HA 0.123 4.463 4.340 0.000 0.000 0.202 436 Q C -0.290 175.726 176.000 0.026 0.000 0.896 436 Q CA 0.414 56.229 55.803 0.020 0.000 0.942 436 Q CB 0.164 28.923 28.738 0.035 0.000 1.083 436 Q HN 0.766 nan 8.270 nan 0.000 0.510 437 E N 0.579 120.795 120.200 0.027 0.000 2.360 437 E HA -0.240 4.110 4.350 0.000 0.000 0.238 437 E C -0.200 176.423 176.600 0.039 0.000 1.186 437 E CA 0.329 56.749 56.400 0.034 0.000 0.719 437 E CB -0.877 28.839 29.700 0.028 0.000 1.236 437 E HN 0.380 nan 8.360 nan 0.000 0.386 438 Q N -0.440 119.385 119.800 0.042 0.000 2.172 438 Q HA 0.107 4.447 4.340 0.000 0.000 0.217 438 Q C 1.241 177.275 176.000 0.057 0.000 0.832 438 Q CA -0.523 55.309 55.803 0.048 0.000 1.010 438 Q CB 0.454 29.224 28.738 0.053 0.000 1.133 438 Q HN 0.220 nan 8.270 nan 0.000 0.489 439 L N 1.055 122.316 121.223 0.063 0.000 2.043 439 L HA -0.201 4.139 4.340 0.000 0.000 0.212 439 L C 1.937 178.863 176.870 0.093 0.000 1.075 439 L CA 1.969 56.860 54.840 0.084 0.000 0.752 439 L CB -0.384 41.753 42.059 0.130 0.000 0.891 439 L HN 0.322 nan 8.230 nan 0.000 0.432 440 E N -0.899 119.348 120.200 0.078 0.000 2.478 440 E HA -0.076 4.274 4.350 0.000 0.000 0.194 440 E C 0.712 177.350 176.600 0.063 0.000 1.045 440 E CA -0.112 56.331 56.400 0.071 0.000 0.868 440 E CB 0.293 30.029 29.700 0.060 0.000 0.885 440 E HN 0.182 nan 8.360 nan 0.000 0.505 441 K N 1.229 121.666 120.400 0.061 0.000 2.383 441 K HA 0.181 4.501 4.320 0.000 0.000 0.286 441 K C -0.717 175.921 176.600 0.064 0.000 1.051 441 K CA -0.270 56.051 56.287 0.055 0.000 0.974 441 K CB 0.756 33.283 32.500 0.047 0.000 0.968 441 K HN -0.020 nan 8.250 nan 0.000 0.475 442 A N 5.430 128.288 122.820 0.063 0.000 2.488 442 A HA 0.268 4.588 4.320 0.000 0.000 0.249 442 A C -0.401 177.221 177.584 0.063 0.000 1.083 442 A CA -0.085 51.995 52.037 0.070 0.000 0.768 442 A CB 0.082 19.133 19.000 0.085 0.000 1.017 442 A HN 0.750 nan 8.150 nan 0.000 0.496 443 L N 2.090 123.339 121.223 0.044 0.000 2.354 443 L HA 0.396 4.736 4.340 0.000 0.000 0.269 443 L C -0.756 176.114 176.870 0.000 0.000 1.005 443 L CA -1.079 53.767 54.840 0.011 0.000 0.819 443 L CB 2.001 44.035 42.059 -0.042 0.000 1.311 443 L HN 0.570 nan 8.230 nan 0.000 0.423 444 D N 1.215 121.618 120.400 0.006 0.000 2.302 444 D HA 0.467 5.107 4.640 0.000 0.000 0.248 444 D C -0.403 175.853 176.300 -0.073 0.000 1.094 444 D CA 0.000 54.010 54.000 0.016 0.000 0.897 444 D CB 1.553 42.384 40.800 0.051 0.000 1.200 444 D HN 0.627 nan 8.370 nan 0.000 0.429 445 C N 0.271 119.533 119.300 -0.063 0.000 3.318 445 C HA 0.663 5.123 4.460 0.000 0.000 0.322 445 C C -1.214 173.748 174.990 -0.047 0.000 1.398 445 C CA -0.847 58.102 59.018 -0.115 0.000 1.339 445 C CB 1.419 29.034 27.740 -0.207 0.000 1.668 445 C HN 0.527 nan 8.230 nan 0.000 0.462 446 Q N 0.562 120.329 119.800 -0.055 0.000 2.353 446 Q HA 0.745 5.085 4.340 0.000 0.000 0.268 446 Q C -1.418 174.559 176.000 -0.038 0.000 1.045 446 Q CA -0.387 55.413 55.803 -0.005 0.000 0.811 446 Q CB 2.471 31.212 28.738 0.005 0.000 1.305 446 Q HN 0.722 nan 8.270 nan 0.000 0.447 447 I N 2.734 123.286 120.570 -0.030 0.000 2.439 447 I HA 0.197 4.367 4.170 0.000 0.000 0.285 447 I C -1.019 175.122 176.117 0.040 0.000 1.021 447 I CA -0.722 60.470 61.300 -0.180 0.000 1.091 447 I CB 1.002 38.590 38.000 -0.686 0.000 1.242 447 I HN 0.620 nan 8.210 nan 0.000 0.439 448 Y N 5.205 125.547 120.300 0.070 0.000 3.305 448 Y HA -0.256 4.294 4.550 0.000 0.000 0.212 448 Y C 1.511 177.377 175.900 -0.056 0.000 1.248 448 Y CA 1.043 59.165 58.100 0.038 0.000 1.359 448 Y CB -2.005 36.476 38.460 0.035 0.000 1.407 448 Y HN 0.986 nan 8.280 nan 0.000 0.572 449 G N -2.160 106.729 108.800 0.148 0.000 2.267 449 G HA2 -0.058 3.902 3.960 0.000 0.000 0.257 449 G HA3 -0.058 3.902 3.960 0.000 0.000 0.257 449 G C 0.537 175.483 174.900 0.076 0.000 0.998 449 G CA 0.246 45.398 45.100 0.086 0.000 0.620 449 G HN 1.579 nan 8.290 nan 0.000 0.529 450 A N -0.392 122.490 122.820 0.103 0.000 2.340 450 A HA 0.605 4.925 4.320 0.000 0.000 0.268 450 A C 0.658 178.150 177.584 -0.154 0.000 1.100 450 A CA 0.476 52.467 52.037 -0.076 0.000 0.803 450 A CB 0.636 19.535 19.000 -0.167 0.000 1.043 450 A HN 1.044 nan 8.150 nan 0.000 0.488 451 C N 1.423 120.542 119.300 -0.302 0.000 2.369 451 C HA 0.626 5.086 4.460 0.000 0.000 0.358 451 C C -0.601 174.051 174.990 -0.564 0.000 1.274 451 C CA -0.195 58.690 59.018 -0.221 0.000 1.935 451 C CB -1.483 26.233 27.740 -0.039 0.000 2.431 451 C HN 0.680 nan 8.230 nan 0.000 0.545 452 Y N 0.825 120.976 120.300 -0.248 0.000 2.462 452 Y HA 0.465 5.015 4.550 0.000 0.000 0.346 452 Y C 0.402 176.287 175.900 -0.026 0.000 0.976 452 Y CA -0.411 57.568 58.100 -0.202 0.000 1.044 452 Y CB 1.611 39.873 38.460 -0.330 0.000 1.230 452 Y HN 0.553 nan 8.280 nan 0.000 0.455 453 S N 3.821 119.706 115.700 0.309 0.000 2.422 453 S HA 0.685 5.156 4.470 0.000 0.000 0.308 453 S C -0.910 173.796 174.600 0.177 0.000 1.097 453 S CA -0.337 58.009 58.200 0.243 0.000 1.099 453 S CB -0.418 62.973 63.200 0.319 0.000 0.976 453 S HN 0.531 nan 8.310 nan 0.000 0.471 454 I N 3.937 124.572 120.570 0.109 0.000 2.498 454 I HA 0.340 4.510 4.170 0.000 0.000 0.290 454 I C -0.138 176.021 176.117 0.071 0.000 1.032 454 I CA -0.606 60.752 61.300 0.096 0.000 1.073 454 I CB 2.154 40.203 38.000 0.082 0.000 1.251 454 I HN 0.530 nan 8.210 nan 0.000 0.426 455 E N 7.203 127.454 120.200 0.086 0.000 2.223 455 E HA 0.154 4.505 4.350 0.000 0.000 0.282 455 E C -1.728 174.941 176.600 0.114 0.000 1.046 455 E CA -1.553 54.900 56.400 0.088 0.000 0.857 455 E CB 1.174 30.924 29.700 0.083 0.000 1.055 455 E HN 0.324 nan 8.360 nan 0.000 0.409 456 P HA -0.189 nan 4.420 nan 0.000 0.217 456 P C 0.985 178.473 177.300 0.313 0.000 1.148 456 P CA 1.068 64.283 63.100 0.192 0.000 0.828 456 P CB 0.215 31.967 31.700 0.087 0.000 0.783 457 L N -0.781 120.587 121.223 0.242 0.000 2.265 457 L HA -0.150 4.190 4.340 0.000 0.000 0.215 457 L C 1.507 178.477 176.870 0.168 0.000 1.117 457 L CA 1.219 56.201 54.840 0.237 0.000 0.782 457 L CB -0.692 41.464 42.059 0.162 0.000 0.914 457 L HN -0.006 nan 8.230 nan 0.000 0.441 458 D N -0.341 120.145 120.400 0.142 0.000 2.347 458 D HA -0.023 4.617 4.640 0.000 0.000 0.213 458 D C 2.312 178.675 176.300 0.106 0.000 0.985 458 D CA 0.372 54.426 54.000 0.090 0.000 0.879 458 D CB 0.221 41.061 40.800 0.066 0.000 0.919 458 D HN 0.292 nan 8.370 nan 0.000 0.526 459 L N 1.080 122.415 121.223 0.186 0.000 2.021 459 L HA -0.203 4.137 4.340 0.000 0.000 0.215 459 L C -0.457 176.516 176.870 0.171 0.000 1.074 459 L CA 1.724 56.691 54.840 0.212 0.000 0.760 459 L CB -1.566 40.698 42.059 0.342 0.000 0.889 459 L HN 0.082 nan 8.230 nan 0.000 0.433 460 P HA -0.172 nan 4.420 nan 0.000 0.216 460 P C 1.369 178.719 177.300 0.084 0.000 1.153 460 P CA 1.189 64.328 63.100 0.065 0.000 0.848 460 P CB 0.064 31.614 31.700 -0.250 0.000 0.787 461 Q N -0.770 119.017 119.800 -0.022 0.000 2.079 461 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 461 Q C 2.188 178.172 176.000 -0.027 0.000 0.974 461 Q CA 1.262 57.035 55.803 -0.050 0.000 0.840 461 Q CB -0.994 27.699 28.738 -0.076 0.000 0.898 461 Q HN 0.238 nan 8.270 nan 0.000 0.430 462 I N -0.062 120.502 120.570 -0.010 0.000 2.179 462 I HA -0.282 3.888 4.170 0.000 0.000 0.242 462 I C 1.953 178.085 176.117 0.025 0.000 1.088 462 I CA 1.171 62.443 61.300 -0.046 0.000 1.357 462 I CB -0.273 37.738 38.000 0.018 0.000 1.051 462 I HN 0.175 nan 8.210 nan 0.000 0.409 463 I N 0.367 121.012 120.570 0.125 0.000 2.163 463 I HA -0.314 3.856 4.170 0.000 0.000 0.243 463 I C 2.658 178.803 176.117 0.047 0.000 1.085 463 I CA 1.566 62.952 61.300 0.142 0.000 1.347 463 I CB -0.451 37.614 38.000 0.109 0.000 1.044 463 I HN 0.306 nan 8.210 nan 0.000 0.408 464 E N 1.037 121.304 120.200 0.111 0.000 2.077 464 E HA -0.304 4.047 4.350 0.000 0.000 0.193 464 E C 2.326 178.927 176.600 0.001 0.000 0.989 464 E CA 1.353 57.806 56.400 0.089 0.000 0.800 464 E CB 0.044 29.848 29.700 0.175 0.000 0.746 464 E HN 0.200 nan 8.360 nan 0.000 0.452 465 R N 0.293 120.771 120.500 -0.036 0.000 2.081 465 R HA -0.067 4.274 4.340 0.000 0.000 0.235 465 R C 2.374 178.607 176.300 -0.111 0.000 1.131 465 R CA 1.289 57.337 56.100 -0.086 0.000 0.960 465 R CB -0.226 29.988 30.300 -0.144 0.000 0.856 465 R HN 0.244 nan 8.270 nan 0.000 0.436 466 L N -1.583 119.554 121.223 -0.143 0.000 2.127 466 L HA -0.050 4.290 4.340 0.000 0.000 0.203 466 L C 1.747 178.349 176.870 -0.448 0.000 1.080 466 L CA 0.968 55.628 54.840 -0.299 0.000 0.768 466 L CB -0.327 41.509 42.059 -0.372 0.000 0.924 466 L HN 0.361 nan 8.230 nan 0.000 0.444 467 H N -0.817 118.185 119.070 -0.113 0.000 2.874 467 H HA 0.305 4.861 4.556 0.000 0.000 0.264 467 H C 0.929 176.177 175.328 -0.133 0.000 1.007 467 H CA 0.743 56.710 56.048 -0.135 0.000 1.207 467 H CB 1.060 30.711 29.762 -0.185 0.000 1.487 467 H HN 0.297 nan 8.280 nan 0.000 0.505 468 G N 0.992 109.777 108.800 -0.025 0.000 2.746 468 G HA2 -0.232 3.729 3.960 0.000 0.000 0.685 468 G HA3 -0.232 3.729 3.960 0.000 0.000 0.685 468 G C 0.666 175.530 174.900 -0.060 0.000 1.350 468 G CA -0.167 44.920 45.100 -0.022 0.000 0.837 468 G HN 0.215 nan 8.290 nan 0.000 0.564 469 L N 1.041 122.292 121.223 0.046 0.000 2.191 469 L HA -0.106 4.234 4.340 0.000 0.000 0.212 469 L C 3.246 180.158 176.870 0.070 0.000 1.103 469 L CA 2.231 57.172 54.840 0.167 0.000 0.769 469 L CB -0.512 41.688 42.059 0.235 0.000 0.908 469 L HN 0.961 nan 8.230 nan 0.000 0.438 470 S N 0.175 115.871 115.700 -0.008 0.000 2.419 470 S HA -0.217 4.253 4.470 0.000 0.000 0.235 470 S C 2.117 176.643 174.600 -0.124 0.000 1.019 470 S CA 0.915 59.093 58.200 -0.037 0.000 0.982 470 S CB -0.398 62.774 63.200 -0.046 0.000 0.789 470 S HN 0.379 nan 8.310 nan 0.000 0.490 471 A N 0.684 123.343 122.820 -0.269 0.000 2.019 471 A HA 0.137 4.458 4.320 0.000 0.000 0.219 471 A C 1.536 178.915 177.584 -0.342 0.000 1.164 471 A CA 1.113 52.905 52.037 -0.408 0.000 0.644 471 A CB -0.845 17.800 19.000 -0.592 0.000 0.805 471 A HN 0.621 nan 8.150 nan 0.000 0.449 472 F N -0.402 119.558 119.950 0.016 0.000 2.765 472 F HA 0.174 4.701 4.527 0.000 0.000 0.302 472 F C 1.586 177.426 175.800 0.068 0.000 1.111 472 F CA 0.620 58.653 58.000 0.055 0.000 1.359 472 F CB 0.171 39.228 39.000 0.094 0.000 1.097 472 F HN 0.105 nan 8.300 nan 0.000 0.577 473 S N -0.922 114.873 115.700 0.160 0.000 2.733 473 S HA 0.289 4.759 4.470 0.000 0.000 0.247 473 S C 0.436 175.114 174.600 0.131 0.000 1.043 473 S CA -0.330 57.958 58.200 0.147 0.000 1.066 473 S CB 0.308 63.582 63.200 0.124 0.000 1.045 473 S HN 0.015 nan 8.310 nan 0.000 0.586 474 L N 3.572 124.787 121.223 -0.014 0.000 2.514 474 L HA 0.269 4.609 4.340 0.000 0.000 0.280 474 L C 0.525 177.329 176.870 -0.111 0.000 1.223 474 L CA 0.506 55.225 54.840 -0.201 0.000 0.864 474 L CB -0.011 41.769 42.059 -0.466 0.000 1.118 474 L HN 0.570 nan 8.230 nan 0.000 0.494 475 H N -1.629 117.219 119.070 -0.371 0.000 2.902 475 H HA 0.306 4.862 4.556 0.000 0.000 0.297 475 H C -0.310 174.874 175.328 -0.240 0.000 1.406 475 H CA -0.700 55.226 56.048 -0.203 0.000 1.134 475 H CB 0.843 30.604 29.762 -0.002 0.000 1.833 475 H HN 0.357 nan 8.280 nan 0.000 0.527 476 S N -0.455 115.209 115.700 -0.058 0.000 3.608 476 S HA -0.235 4.235 4.470 0.000 0.000 0.382 476 S C -0.602 173.980 174.600 -0.030 0.000 0.945 476 S CA 0.564 58.752 58.200 -0.019 0.000 1.256 476 S CB -2.356 60.773 63.200 -0.119 0.000 0.913 476 S HN 0.508 nan 8.310 nan 0.000 0.518 477 Y N 1.777 122.098 120.300 0.036 0.000 2.330 477 Y HA 0.306 4.857 4.550 0.000 0.000 0.341 477 Y C 1.395 177.336 175.900 0.069 0.000 1.278 477 Y CA 0.480 58.609 58.100 0.050 0.000 1.453 477 Y CB 0.404 38.890 38.460 0.043 0.000 1.342 477 Y HN 0.519 nan 8.280 nan 0.000 0.590 478 S N 1.307 117.153 115.700 0.243 0.000 2.593 478 S HA 0.142 4.612 4.470 0.000 0.000 0.269 478 S C -2.019 172.655 174.600 0.125 0.000 1.334 478 S CA -1.072 57.213 58.200 0.142 0.000 1.015 478 S CB 1.185 64.445 63.200 0.100 0.000 0.912 478 S HN 0.438 nan 8.310 nan 0.000 0.541 479 P HA 0.086 nan 4.420 nan 0.000 0.219 479 P C 1.669 179.004 177.300 0.059 0.000 1.150 479 P CA 1.365 64.507 63.100 0.070 0.000 0.814 479 P CB -0.424 31.308 31.700 0.054 0.000 0.787 480 G N 0.083 108.914 108.800 0.053 0.000 2.418 480 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 480 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 480 G C 1.678 176.604 174.900 0.044 0.000 1.158 480 G CA 0.779 45.902 45.100 0.038 0.000 0.771 480 G HN 0.238 nan 8.290 nan 0.000 0.545 481 E N 0.612 120.857 120.200 0.075 0.000 2.051 481 E HA -0.053 4.297 4.350 0.000 0.000 0.192 481 E C 2.451 179.092 176.600 0.069 0.000 0.991 481 E CA 0.799 57.257 56.400 0.096 0.000 0.799 481 E CB -0.385 29.429 29.700 0.190 0.000 0.748 481 E HN 0.487 nan 8.360 nan 0.000 0.449 482 I N 0.870 121.487 120.570 0.077 0.000 2.163 482 I HA -0.324 3.846 4.170 0.000 0.000 0.243 482 I C 1.915 178.052 176.117 0.033 0.000 1.085 482 I CA 1.221 62.551 61.300 0.050 0.000 1.347 482 I CB -0.421 37.624 38.000 0.076 0.000 1.044 482 I HN 0.169 nan 8.210 nan 0.000 0.408 483 N N 0.625 119.346 118.700 0.035 0.000 2.120 483 N HA -0.210 4.530 4.740 0.000 0.000 0.188 483 N C 1.882 177.397 175.510 0.009 0.000 1.024 483 N CA 1.214 54.278 53.050 0.023 0.000 0.852 483 N CB -0.477 38.024 38.487 0.024 0.000 1.003 483 N HN 0.331 nan 8.380 nan 0.000 0.424 484 R N 0.825 121.327 120.500 0.002 0.000 2.073 484 R HA -0.040 4.300 4.340 0.000 0.000 0.234 484 R C 1.865 178.138 176.300 -0.044 0.000 1.134 484 R CA 1.056 57.141 56.100 -0.024 0.000 0.952 484 R CB -0.191 30.089 30.300 -0.033 0.000 0.850 484 R HN -0.022 nan 8.270 nan 0.000 0.433 485 V N 1.019 120.914 119.914 -0.031 0.000 2.270 485 V HA -0.208 3.913 4.120 0.000 0.000 0.245 485 V C 2.499 178.581 176.094 -0.020 0.000 1.043 485 V CA 1.920 64.197 62.300 -0.040 0.000 1.014 485 V CB -0.816 31.004 31.823 -0.005 0.000 0.645 485 V HN 0.572 nan 8.190 nan 0.000 0.447 486 A N -0.407 122.414 122.820 0.002 0.000 1.883 486 A HA -0.279 4.042 4.320 0.000 0.000 0.217 486 A C 2.584 180.177 177.584 0.015 0.000 1.186 486 A CA 2.471 54.519 52.037 0.018 0.000 0.624 486 A CB -0.949 18.067 19.000 0.026 0.000 0.822 486 A HN 0.508 nan 8.150 nan 0.000 0.444 487 S N -1.316 114.387 115.700 0.006 0.000 2.370 487 S HA -0.221 4.249 4.470 0.000 0.000 0.226 487 S C 2.077 176.678 174.600 0.002 0.000 1.033 487 S CA 1.689 59.893 58.200 0.007 0.000 1.011 487 S CB -0.979 62.222 63.200 0.001 0.000 0.852 487 S HN 0.766 nan 8.310 nan 0.000 0.457 488 C N 1.276 120.562 119.300 -0.022 0.000 2.440 488 C HA 0.120 4.581 4.460 0.000 0.000 0.278 488 C C 2.502 177.486 174.990 -0.010 0.000 1.295 488 C CA 0.715 59.712 59.018 -0.035 0.000 1.738 488 C CB -1.710 25.972 27.740 -0.098 0.000 1.987 488 C HN 0.691 nan 8.230 nan 0.000 0.492 489 L N 0.322 121.546 121.223 0.001 0.000 2.046 489 L HA -0.102 4.238 4.340 0.000 0.000 0.208 489 L C 3.023 179.905 176.870 0.020 0.000 1.077 489 L CA 1.593 56.448 54.840 0.024 0.000 0.747 489 L CB -0.895 41.199 42.059 0.058 0.000 0.896 489 L HN 0.349 nan 8.230 nan 0.000 0.432 490 R N 0.418 120.938 120.500 0.033 0.000 2.081 490 R HA -0.183 4.157 4.340 0.000 0.000 0.235 490 R C 2.360 178.721 176.300 0.102 0.000 1.131 490 R CA 1.372 57.504 56.100 0.053 0.000 0.960 490 R CB -0.275 30.057 30.300 0.053 0.000 0.856 490 R HN 0.298 nan 8.270 nan 0.000 0.436 491 K N 1.088 121.543 120.400 0.092 0.000 2.026 491 K HA -0.122 4.198 4.320 0.000 0.000 0.208 491 K C 1.876 178.619 176.600 0.238 0.000 1.048 491 K CA 1.289 57.658 56.287 0.137 0.000 0.929 491 K CB 0.009 32.552 32.500 0.073 0.000 0.713 491 K HN 0.129 nan 8.250 nan 0.000 0.439 492 L N -0.496 120.793 121.223 0.110 0.000 2.509 492 L HA 0.148 4.489 4.340 0.000 0.000 0.222 492 L C 0.833 177.574 176.870 -0.214 0.000 1.123 492 L CA 0.410 55.289 54.840 0.065 0.000 0.856 492 L CB 0.248 42.329 42.059 0.036 0.000 0.985 492 L HN 0.571 nan 8.230 nan 0.000 0.456 493 G N 1.016 109.581 108.800 -0.393 0.000 2.248 493 G HA2 -0.214 3.746 3.960 0.000 0.000 0.263 493 G HA3 -0.214 3.746 3.960 0.000 0.000 0.263 493 G C -0.102 174.651 174.900 -0.246 0.000 1.082 493 G CA -0.075 44.636 45.100 -0.649 0.000 0.863 493 G HN 0.065 nan 8.290 nan 0.000 0.495 494 V N 0.977 120.849 119.914 -0.069 0.000 2.546 494 V HA 0.410 4.530 4.120 0.000 0.000 0.284 494 V C -1.032 175.141 176.094 0.132 0.000 1.050 494 V CA -1.382 60.970 62.300 0.086 0.000 0.981 494 V CB 1.424 33.330 31.823 0.138 0.000 0.990 494 V HN 0.255 nan 8.190 nan 0.000 0.474 495 P HA 0.154 nan 4.420 nan 0.000 0.269 495 P C -2.428 174.971 177.300 0.165 0.000 1.217 495 P CA -0.726 62.391 63.100 0.028 0.000 0.783 495 P CB -0.150 31.395 31.700 -0.257 0.000 0.898 496 P HA 0.041 nan 4.420 nan 0.000 0.279 496 P C 0.798 178.245 177.300 0.245 0.000 1.282 496 P CA -0.426 62.768 63.100 0.157 0.000 0.788 496 P CB 0.581 32.328 31.700 0.079 0.000 1.139 497 L N 1.400 122.776 121.223 0.255 0.000 1.997 497 L HA -0.234 4.106 4.340 0.000 0.000 0.216 497 L C 2.874 179.901 176.870 0.261 0.000 1.074 497 L CA 2.417 57.434 54.840 0.293 0.000 0.763 497 L CB -1.317 40.862 42.059 0.200 0.000 0.890 497 L HN 0.414 nan 8.230 nan 0.000 0.434 498 R N -1.190 119.402 120.500 0.153 0.000 2.117 498 R HA -0.152 4.188 4.340 0.000 0.000 0.243 498 R C 1.832 178.185 176.300 0.089 0.000 1.143 498 R CA 1.974 58.141 56.100 0.112 0.000 0.968 498 R CB -1.494 28.835 30.300 0.049 0.000 0.863 498 R HN 0.376 nan 8.270 nan 0.000 0.444 499 V N 0.504 120.419 119.914 0.001 0.000 2.270 499 V HA -0.180 3.940 4.120 0.000 0.000 0.245 499 V C 2.124 178.150 176.094 -0.114 0.000 1.043 499 V CA 1.897 64.116 62.300 -0.136 0.000 1.014 499 V CB -0.734 30.890 31.823 -0.332 0.000 0.645 499 V HN 0.392 nan 8.190 nan 0.000 0.447 500 W N 0.233 121.640 121.300 0.178 0.000 2.338 500 W HA -0.161 4.499 4.660 0.000 0.000 0.304 500 W C 2.752 179.471 176.519 0.332 0.000 1.212 500 W CA 1.671 59.166 57.345 0.250 0.000 1.264 500 W CB -0.334 29.282 29.460 0.259 0.000 1.142 500 W HN 0.064 nan 8.180 nan 0.000 0.512 501 R N -0.276 120.536 120.500 0.521 0.000 2.081 501 R HA -0.239 4.102 4.340 0.000 0.000 0.235 501 R C 2.115 178.496 176.300 0.135 0.000 1.131 501 R CA 2.144 58.465 56.100 0.368 0.000 0.960 501 R CB -0.702 29.812 30.300 0.356 0.000 0.856 501 R HN 0.254 nan 8.270 nan 0.000 0.436 502 H N 0.301 119.398 119.070 0.045 0.000 2.321 502 H HA -0.019 4.537 4.556 0.000 0.000 0.300 502 H C 1.992 177.285 175.328 -0.058 0.000 1.087 502 H CA 2.107 58.137 56.048 -0.029 0.000 1.319 502 H CB 0.104 29.839 29.762 -0.044 0.000 1.379 502 H HN 0.143 nan 8.280 nan 0.000 0.501 503 R N -0.223 120.225 120.500 -0.085 0.000 2.096 503 R HA -0.036 4.305 4.340 0.000 0.000 0.235 503 R C 2.538 178.731 176.300 -0.178 0.000 1.127 503 R CA 0.959 56.976 56.100 -0.137 0.000 0.968 503 R CB -0.249 30.046 30.300 -0.009 0.000 0.861 503 R HN 0.388 nan 8.270 nan 0.000 0.440 504 A N 1.307 124.057 122.820 -0.117 0.000 1.898 504 A HA -0.162 4.159 4.320 0.000 0.000 0.216 504 A C 2.066 179.353 177.584 -0.494 0.000 1.181 504 A CA 1.165 52.981 52.037 -0.368 0.000 0.620 504 A CB -0.310 18.478 19.000 -0.353 0.000 0.819 504 A HN 0.209 nan 8.150 nan 0.000 0.442 505 R N -0.639 119.645 120.500 -0.360 0.000 2.096 505 R HA -0.093 4.247 4.340 0.000 0.000 0.235 505 R C 2.627 178.746 176.300 -0.302 0.000 1.127 505 R CA 1.405 57.321 56.100 -0.307 0.000 0.968 505 R CB -0.393 29.775 30.300 -0.220 0.000 0.861 505 R HN 0.560 nan 8.270 nan 0.000 0.440 506 S N 0.290 115.784 115.700 -0.343 0.000 2.348 506 S HA -0.106 4.364 4.470 0.000 0.000 0.221 506 S C 2.055 176.499 174.600 -0.259 0.000 1.033 506 S CA 1.307 59.333 58.200 -0.290 0.000 1.010 506 S CB -0.171 62.838 63.200 -0.317 0.000 0.891 506 S HN 0.111 nan 8.310 nan 0.000 0.442 507 V N 2.529 122.244 119.914 -0.332 0.000 2.287 507 V HA -0.179 3.942 4.120 0.000 0.000 0.248 507 V C 2.740 178.617 176.094 -0.361 0.000 1.053 507 V CA 2.358 64.443 62.300 -0.359 0.000 1.027 507 V CB -0.850 30.653 31.823 -0.533 0.000 0.646 507 V HN 0.504 nan 8.190 nan 0.000 0.447 508 R N 0.051 120.270 120.500 -0.468 0.000 2.083 508 R HA -0.208 4.132 4.340 0.000 0.000 0.237 508 R C 2.297 178.515 176.300 -0.136 0.000 1.137 508 R CA 1.854 57.807 56.100 -0.244 0.000 0.951 508 R CB -0.475 29.695 30.300 -0.217 0.000 0.851 508 R HN 0.503 nan 8.270 nan 0.000 0.434 509 A N 0.712 123.441 122.820 -0.152 0.000 1.877 509 A HA -0.169 4.151 4.320 0.000 0.000 0.216 509 A C 2.198 179.739 177.584 -0.073 0.000 1.186 509 A CA 1.542 53.517 52.037 -0.103 0.000 0.620 509 A CB -0.441 18.492 19.000 -0.111 0.000 0.822 509 A HN 0.304 nan 8.150 nan 0.000 0.443 510 R N -0.540 119.912 120.500 -0.079 0.000 2.091 510 R HA -0.028 4.313 4.340 0.000 0.000 0.238 510 R C 2.053 178.347 176.300 -0.009 0.000 1.136 510 R CA 1.503 57.577 56.100 -0.043 0.000 0.959 510 R CB -0.506 29.766 30.300 -0.047 0.000 0.856 510 R HN 0.568 nan 8.270 nan 0.000 0.437 511 L N -0.215 121.007 121.223 -0.001 0.000 2.056 511 L HA -0.144 4.196 4.340 0.000 0.000 0.207 511 L C 2.199 179.087 176.870 0.030 0.000 1.078 511 L CA 1.025 55.893 54.840 0.046 0.000 0.749 511 L CB -0.401 41.706 42.059 0.081 0.000 0.901 511 L HN 0.204 nan 8.230 nan 0.000 0.433 512 L N -0.225 121.000 121.223 0.003 0.000 2.079 512 L HA -0.244 4.096 4.340 0.000 0.000 0.210 512 L C 2.845 179.715 176.870 0.001 0.000 1.081 512 L CA 1.742 56.581 54.840 -0.002 0.000 0.752 512 L CB -0.545 41.500 42.059 -0.023 0.000 0.896 512 L HN 0.437 nan 8.230 nan 0.000 0.433 513 S N -1.336 114.362 115.700 -0.003 0.000 2.428 513 S HA -0.196 4.274 4.470 0.000 0.000 0.230 513 S C 1.775 176.380 174.600 0.008 0.000 1.014 513 S CA 0.622 58.821 58.200 -0.002 0.000 0.957 513 S CB -0.269 62.926 63.200 -0.008 0.000 0.784 513 S HN 0.487 nan 8.310 nan 0.000 0.499 514 Q N 1.209 121.020 119.800 0.019 0.000 2.297 514 Q HA 0.229 4.569 4.340 0.000 0.000 0.204 514 Q C 1.305 177.322 176.000 0.028 0.000 0.962 514 Q CA 0.358 56.178 55.803 0.028 0.000 0.879 514 Q CB -0.529 28.235 28.738 0.044 0.000 0.947 514 Q HN 0.772 nan 8.270 nan 0.000 0.462 515 G N -0.450 108.366 108.800 0.026 0.000 2.804 515 G HA2 -0.144 3.816 3.960 0.000 0.000 0.230 515 G HA3 -0.144 3.816 3.960 0.000 0.000 0.230 515 G C 0.448 175.367 174.900 0.033 0.000 1.386 515 G CA -0.343 44.772 45.100 0.025 0.000 0.875 515 G HN 0.705 nan 8.290 nan 0.000 0.557 516 G N -0.601 108.216 108.800 0.028 0.000 2.622 516 G HA2 -0.310 3.650 3.960 0.000 0.000 0.307 516 G HA3 -0.310 3.650 3.960 0.000 0.000 0.307 516 G C 1.288 176.208 174.900 0.034 0.000 1.226 516 G CA 1.514 46.631 45.100 0.028 0.000 0.997 516 G HN 1.432 nan 8.290 nan 0.000 0.551 517 R N 0.552 121.075 120.500 0.040 0.000 2.092 517 R HA 0.141 4.481 4.340 0.000 0.000 0.231 517 R C 3.215 179.559 176.300 0.074 0.000 1.119 517 R CA 1.754 57.881 56.100 0.046 0.000 0.970 517 R CB -0.547 29.786 30.300 0.054 0.000 0.864 517 R HN 0.633 nan 8.270 nan 0.000 0.440 518 A N 1.339 124.214 122.820 0.091 0.000 1.902 518 A HA -0.108 4.212 4.320 0.000 0.000 0.217 518 A C 2.374 180.011 177.584 0.089 0.000 1.181 518 A CA 1.674 53.783 52.037 0.119 0.000 0.623 518 A CB -0.588 18.481 19.000 0.114 0.000 0.818 518 A HN 0.379 nan 8.150 nan 0.000 0.443 519 A N -0.946 121.911 122.820 0.062 0.000 1.933 519 A HA -0.089 4.231 4.320 0.000 0.000 0.218 519 A C 2.285 179.904 177.584 0.059 0.000 1.175 519 A CA 2.294 54.360 52.037 0.047 0.000 0.628 519 A CB -1.306 17.713 19.000 0.033 0.000 0.814 519 A HN 0.437 nan 8.150 nan 0.000 0.444 520 T N -0.631 113.964 114.554 0.069 0.000 2.720 520 T HA -0.207 4.144 4.350 0.000 0.000 0.268 520 T C 1.900 176.647 174.700 0.079 0.000 1.037 520 T CA 1.601 63.762 62.100 0.102 0.000 1.144 520 T CB -0.733 68.135 68.868 0.001 0.000 0.864 520 T HN 0.592 nan 8.240 nan 0.000 0.444 521 C N 1.338 120.653 119.300 0.026 0.000 2.432 521 C HA 0.028 4.488 4.460 0.000 0.000 0.277 521 C C 3.103 178.071 174.990 -0.036 0.000 1.249 521 C CA 0.470 59.450 59.018 -0.063 0.000 1.725 521 C CB -1.568 26.141 27.740 -0.053 0.000 2.028 521 C HN 0.730 nan 8.230 nan 0.000 0.477 522 G N 0.219 109.059 108.800 0.067 0.000 2.433 522 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 522 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 522 G C 1.620 176.551 174.900 0.052 0.000 1.186 522 G CA 1.192 46.368 45.100 0.127 0.000 0.779 522 G HN 0.633 nan 8.290 nan 0.000 0.543 523 K N -0.814 119.578 120.400 -0.013 0.000 2.009 523 K HA -0.121 4.199 4.320 0.000 0.000 0.210 523 K C 2.275 178.697 176.600 -0.296 0.000 1.049 523 K CA 1.409 57.614 56.287 -0.137 0.000 0.929 523 K CB -0.300 32.121 32.500 -0.131 0.000 0.714 523 K HN 0.414 nan 8.250 nan 0.000 0.440 524 Y N 0.736 120.836 120.300 -0.333 0.000 2.201 524 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 524 Y C 2.102 177.684 175.900 -0.530 0.000 1.119 524 Y CA 0.886 58.601 58.100 -0.641 0.000 1.127 524 Y CB -0.193 37.620 38.460 -1.078 0.000 1.019 524 Y HN -0.054 nan 8.280 nan 0.000 0.514 525 L N -1.684 119.345 121.223 -0.323 0.000 2.141 525 L HA -0.161 4.179 4.340 0.000 0.000 0.209 525 L C 0.765 177.313 176.870 -0.537 0.000 1.094 525 L CA 1.322 55.887 54.840 -0.458 0.000 0.763 525 L CB -0.402 41.085 42.059 -0.953 0.000 0.908 525 L HN 0.165 nan 8.230 nan 0.000 0.437 526 F N -1.506 118.391 119.950 -0.088 0.000 2.735 526 F HA 0.185 4.712 4.527 0.000 0.000 0.304 526 F C 1.724 177.241 175.800 -0.472 0.000 1.119 526 F CA -0.397 57.367 58.000 -0.393 0.000 1.280 526 F CB -0.807 37.969 39.000 -0.373 0.000 0.994 526 F HN 0.031 nan 8.300 nan 0.000 0.520 527 N N 1.091 119.716 118.700 -0.124 0.000 2.289 527 N HA -0.169 4.571 4.740 0.000 0.000 0.184 527 N C 1.953 177.443 175.510 -0.033 0.000 1.016 527 N CA 1.505 54.499 53.050 -0.094 0.000 0.872 527 N CB -0.086 38.356 38.487 -0.075 0.000 0.973 527 N HN 0.589 nan 8.380 nan 0.000 0.433 528 W N 0.449 121.790 121.300 0.069 0.000 2.392 528 W HA 0.009 4.669 4.660 0.000 0.000 0.279 528 W C 1.447 178.020 176.519 0.090 0.000 1.225 528 W CA 0.680 58.073 57.345 0.080 0.000 1.233 528 W CB -0.698 28.827 29.460 0.107 0.000 1.122 528 W HN -0.018 nan 8.180 nan 0.000 0.561 529 A N 1.444 123.959 122.820 -0.508 0.000 2.123 529 A HA 0.194 4.515 4.320 0.000 0.000 0.214 529 A C 1.150 178.614 177.584 -0.199 0.000 1.152 529 A CA 0.968 52.696 52.037 -0.516 0.000 0.728 529 A CB -0.839 17.563 19.000 -0.997 0.000 0.814 529 A HN 0.123 nan 8.150 nan 0.000 0.464 530 V N -3.317 116.510 119.914 -0.145 0.000 2.837 530 V HA 0.397 4.517 4.120 0.000 0.000 0.310 530 V C 0.859 176.932 176.094 -0.036 0.000 1.059 530 V CA -0.745 61.503 62.300 -0.088 0.000 1.004 530 V CB 1.312 33.076 31.823 -0.098 0.000 1.045 530 V HN 0.313 nan 8.190 nan 0.000 0.465 531 K N 0.684 121.067 120.400 -0.028 0.000 1.991 531 K HA -0.008 4.312 4.320 0.000 0.000 0.207 531 K C 1.186 177.773 176.600 -0.023 0.000 1.045 531 K CA 1.612 57.890 56.287 -0.014 0.000 0.937 531 K CB -0.198 32.295 32.500 -0.012 0.000 0.720 531 K HN 0.800 nan 8.250 nan 0.000 0.438 532 T N 2.365 116.901 114.554 -0.031 0.000 3.162 532 T HA 0.154 4.504 4.350 0.000 0.000 0.316 532 T C -0.630 174.043 174.700 -0.045 0.000 1.182 532 T CA -0.502 61.577 62.100 -0.035 0.000 1.015 532 T CB -0.113 68.736 68.868 -0.032 0.000 1.089 532 T HN -0.098 nan 8.240 nan 0.000 0.646 533 K N 3.290 123.664 120.400 -0.043 0.000 2.436 533 K HA 0.318 4.638 4.320 0.000 0.000 0.275 533 K C 0.027 176.589 176.600 -0.063 0.000 0.999 533 K CA -0.238 56.019 56.287 -0.051 0.000 0.980 533 K CB 0.345 32.824 32.500 -0.035 0.000 0.919 533 K HN 0.426 nan 8.250 nan 0.000 0.484 534 L N 2.645 123.813 121.223 -0.091 0.000 2.439 534 L HA 0.217 4.557 4.340 0.000 0.000 0.259 534 L C -0.254 176.551 176.870 -0.109 0.000 1.129 534 L CA -0.226 54.547 54.840 -0.111 0.000 0.803 534 L CB 0.631 42.593 42.059 -0.162 0.000 1.161 534 L HN 0.472 nan 8.230 nan 0.000 0.462 535 K N 1.936 122.278 120.400 -0.097 0.000 2.262 535 K HA 0.402 4.722 4.320 0.000 0.000 0.288 535 K C -1.097 175.436 176.600 -0.112 0.000 1.090 535 K CA -0.281 55.963 56.287 -0.072 0.000 0.918 535 K CB -0.082 32.393 32.500 -0.042 0.000 1.139 535 K HN 0.075 nan 8.250 nan 0.000 0.462 536 L N 3.528 124.681 121.223 -0.117 0.000 2.315 536 L HA 0.265 4.605 4.340 0.000 0.000 0.283 536 L C 0.306 177.198 176.870 0.037 0.000 1.089 536 L CA 0.381 55.121 54.840 -0.167 0.000 0.833 536 L CB 0.310 42.279 42.059 -0.150 0.000 1.170 536 L HN 0.936 nan 8.230 nan 0.000 0.442 537 T N 2.131 116.750 114.554 0.108 0.000 2.932 537 T HA 0.730 5.080 4.350 0.000 0.000 0.289 537 T C -2.632 172.202 174.700 0.224 0.000 1.039 537 T CA -2.334 59.854 62.100 0.146 0.000 1.024 537 T CB 1.639 70.559 68.868 0.088 0.000 1.090 537 T HN 0.221 nan 8.240 nan 0.000 0.496 538 P HA 0.228 nan 4.420 nan 0.000 0.265 538 P C -0.629 176.696 177.300 0.042 0.000 1.187 538 P CA -0.136 63.019 63.100 0.091 0.000 0.766 538 P CB 0.118 31.851 31.700 0.054 0.000 0.820 539 I N 5.622 126.160 120.570 -0.052 0.000 2.352 539 I HA 0.151 4.321 4.170 0.000 0.000 0.290 539 I C -1.260 174.818 176.117 -0.066 0.000 1.036 539 I CA -1.777 59.451 61.300 -0.120 0.000 1.336 539 I CB 1.097 38.917 38.000 -0.300 0.000 1.407 539 I HN 0.330 nan 8.210 nan 0.000 0.497 540 P HA -0.204 nan 4.420 nan 0.000 0.215 540 P C 1.435 178.710 177.300 -0.041 0.000 1.153 540 P CA 1.105 64.187 63.100 -0.030 0.000 0.853 540 P CB 0.214 31.903 31.700 -0.018 0.000 0.788 541 A N -0.073 122.716 122.820 -0.051 0.000 2.070 541 A HA -0.069 4.251 4.320 0.000 0.000 0.220 541 A C 2.258 179.803 177.584 -0.066 0.000 1.159 541 A CA 1.708 53.714 52.037 -0.053 0.000 0.656 541 A CB -1.442 17.528 19.000 -0.051 0.000 0.800 541 A HN 0.209 nan 8.150 nan 0.000 0.453 542 A N -0.496 122.279 122.820 -0.076 0.000 2.019 542 A HA -0.036 4.284 4.320 0.000 0.000 0.219 542 A C 2.368 179.904 177.584 -0.080 0.000 1.164 542 A CA 1.852 53.839 52.037 -0.083 0.000 0.644 542 A CB -0.627 18.328 19.000 -0.075 0.000 0.805 542 A HN 0.449 nan 8.150 nan 0.000 0.449 543 S N -0.331 115.332 115.700 -0.062 0.000 2.368 543 S HA -0.118 4.352 4.470 0.000 0.000 0.224 543 S C 1.962 176.523 174.600 -0.064 0.000 1.029 543 S CA 1.172 59.339 58.200 -0.056 0.000 0.988 543 S CB -0.261 62.916 63.200 -0.039 0.000 0.838 543 S HN 0.644 nan 8.310 nan 0.000 0.462 544 R N 0.527 120.990 120.500 -0.062 0.000 2.235 544 R HA 0.129 4.469 4.340 0.000 0.000 0.213 544 R C 0.118 176.371 176.300 -0.080 0.000 1.059 544 R CA 0.249 56.313 56.100 -0.060 0.000 0.997 544 R CB -0.392 29.879 30.300 -0.047 0.000 0.884 544 R HN 0.340 nan 8.270 nan 0.000 0.462 545 L N 2.456 123.614 121.223 -0.108 0.000 2.462 545 L HA -0.025 4.315 4.340 0.000 0.000 0.272 545 L C 0.109 176.874 176.870 -0.175 0.000 1.166 545 L CA -0.148 54.601 54.840 -0.152 0.000 0.880 545 L CB 0.288 42.222 42.059 -0.209 0.000 1.142 545 L HN -0.052 nan 8.230 nan 0.000 0.473 546 D N 4.744 125.048 120.400 -0.160 0.000 2.422 546 D HA 0.153 4.793 4.640 0.000 0.000 0.227 546 D C 0.475 176.633 176.300 -0.237 0.000 1.190 546 D CA -0.039 53.875 54.000 -0.143 0.000 0.905 546 D CB 0.569 41.321 40.800 -0.080 0.000 1.034 546 D HN 0.366 nan 8.370 nan 0.000 0.507 547 L N 2.555 123.573 121.223 -0.342 0.000 2.685 547 L HA 0.126 4.466 4.340 0.000 0.000 0.233 547 L C 0.740 177.469 176.870 -0.234 0.000 1.173 547 L CA -0.309 54.147 54.840 -0.641 0.000 0.961 547 L CB -0.442 41.143 42.059 -0.789 0.000 1.217 547 L HN 0.316 nan 8.230 nan 0.000 0.478 548 S N -0.681 114.992 115.700 -0.044 0.000 2.564 548 S HA 0.475 4.945 4.470 0.000 0.000 0.278 548 S C 1.236 175.957 174.600 0.202 0.000 1.333 548 S CA 0.275 58.518 58.200 0.072 0.000 1.048 548 S CB 1.603 64.830 63.200 0.045 0.000 0.900 548 S HN 0.514 nan 8.310 nan 0.000 0.505 549 G N 1.368 110.301 108.800 0.222 0.000 2.234 549 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 549 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 549 G C -0.323 174.765 174.900 0.313 0.000 0.997 549 G CA -0.152 45.107 45.100 0.265 0.000 0.623 549 G HN 0.688 nan 8.290 nan 0.000 0.514 550 W N 0.982 122.238 121.300 -0.073 0.000 2.316 550 W HA 0.683 5.343 4.660 0.000 0.000 0.311 550 W C 0.605 176.925 176.519 -0.332 0.000 1.217 550 W CA -0.240 56.838 57.345 -0.445 0.000 1.199 550 W CB -0.487 28.557 29.460 -0.694 0.000 1.202 550 W HN 0.398 nan 8.180 nan 0.000 0.528 551 F N 1.669 121.767 119.950 0.246 0.000 2.985 551 F HA -0.258 4.269 4.527 0.000 0.000 0.303 551 F C 0.424 176.352 175.800 0.215 0.000 0.976 551 F CA 0.100 58.245 58.000 0.242 0.000 1.013 551 F CB -1.909 37.192 39.000 0.168 0.000 1.060 551 F HN 0.171 nan 8.300 nan 0.000 0.780 552 V N -1.581 118.524 119.914 0.319 0.000 2.948 552 V HA 0.728 4.848 4.120 0.000 0.000 0.234 552 V C 1.228 177.457 176.094 0.225 0.000 1.205 552 V CA 0.966 63.405 62.300 0.232 0.000 1.234 552 V CB 0.873 32.817 31.823 0.201 0.000 1.020 552 V HN 0.733 nan 8.190 nan 0.000 0.491 553 A N -0.838 122.079 122.820 0.162 0.000 2.588 553 A HA 0.793 5.113 4.320 0.000 0.000 0.290 553 A C -0.318 176.965 177.584 -0.501 0.000 1.136 553 A CA 0.079 52.083 52.037 -0.056 0.000 0.681 553 A CB 1.015 19.849 19.000 -0.277 0.000 1.282 553 A HN 0.423 nan 8.150 nan 0.000 0.421 554 G N -1.511 106.715 108.800 -0.957 0.000 2.389 554 G HA2 0.551 4.511 3.960 0.000 0.000 0.317 554 G HA3 0.551 4.511 3.960 0.000 0.000 0.317 554 G C -0.988 173.235 174.900 -1.128 0.000 1.137 554 G CA -0.098 44.086 45.100 -1.526 0.000 0.870 554 G HN 0.600 nan 8.290 nan 0.000 0.496 555 Y N 0.590 120.685 120.300 -0.342 0.000 2.777 555 Y HA 0.298 4.849 4.550 0.000 0.000 0.248 555 Y C 1.244 177.077 175.900 -0.111 0.000 1.127 555 Y CA -0.854 57.152 58.100 -0.158 0.000 1.149 555 Y CB 0.477 38.887 38.460 -0.084 0.000 1.230 555 Y HN 0.499 nan 8.280 nan 0.000 0.586 556 S N 0.734 116.407 115.700 -0.045 0.000 2.544 556 S HA 0.336 4.806 4.470 0.000 0.000 0.290 556 S C 1.442 176.072 174.600 0.049 0.000 1.276 556 S CA 1.487 59.698 58.200 0.019 0.000 1.075 556 S CB 0.056 63.272 63.200 0.027 0.000 0.849 556 S HN 1.055 nan 8.310 nan 0.000 0.494 557 G N 3.631 112.464 108.800 0.056 0.000 2.184 557 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 557 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 557 G C 0.898 175.839 174.900 0.068 0.000 0.975 557 G CA 0.435 45.574 45.100 0.065 0.000 0.642 557 G HN 1.303 nan 8.290 nan 0.000 0.536 558 G N -0.076 108.771 108.800 0.080 0.000 2.920 558 G HA2 0.343 4.303 3.960 0.000 0.000 0.208 558 G HA3 0.343 4.303 3.960 0.000 0.000 0.208 558 G C 0.558 175.494 174.900 0.060 0.000 1.159 558 G CA 1.194 46.358 45.100 0.107 0.000 0.784 558 G HN 1.260 nan 8.290 nan 0.000 0.535 559 D N -0.683 119.719 120.400 0.002 0.000 2.699 559 D HA -0.158 4.482 4.640 0.000 0.000 0.239 559 D C -0.186 176.061 176.300 -0.088 0.000 1.136 559 D CA 0.327 54.295 54.000 -0.053 0.000 0.668 559 D CB -1.170 39.605 40.800 -0.041 0.000 1.060 559 D HN 0.091 nan 8.370 nan 0.000 0.429 560 I N 1.240 121.736 120.570 -0.124 0.000 2.441 560 I HA 0.343 4.513 4.170 0.000 0.000 0.295 560 I C -0.119 175.841 176.117 -0.261 0.000 0.994 560 I CA -0.803 60.352 61.300 -0.242 0.000 1.144 560 I CB 1.249 38.982 38.000 -0.444 0.000 1.314 560 I HN 0.085 nan 8.210 nan 0.000 0.445 561 Y N 7.130 127.146 120.300 -0.475 0.000 2.338 561 Y HA 0.430 4.981 4.550 0.000 0.000 0.328 561 Y C 0.097 175.582 175.900 -0.693 0.000 0.965 561 Y CA -0.056 57.660 58.100 -0.640 0.000 1.208 561 Y CB 0.190 38.325 38.460 -0.542 0.000 1.132 561 Y HN 0.659 nan 8.280 nan 0.000 0.469 562 H N 0.000 118.476 119.070 -0.990 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.490 56.048 -0.929 0.000 1.023 562 H CB 0.000 29.377 29.762 -0.642 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496