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 1uhv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKVRVPDFS DKKFSDRWRY CVGTGRLGLA LQKEYIETLK YVKENIDFKY DATA SEQUENCE IRGHGLLCDD VGIYREDVVG DEVKPFYNFT YIDRIFDSFL EIGIRPFVEI DATA SEQUENCE GFMPKKLASG TQTVFYWEGN VTPPKDYEKW SDLVKAVLHH FISRYGIEEV DATA SEQUENCE LKWPFEIWNE PNLKEFWKDA DEKEYFKLYK VTAKAIKEVN ENLKVGGPAI DATA SEQUENCE CGGADYWIED FLNFCYEENV PVDFVSRHAY TSKQGEYTPH LIYQEIMPSE DATA SEQUENCE YMLNEFKTVR EIIKNSHFPN LPFHITEYNT SYSPQNPVHD TPFNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEERDVPRSQ FHGGFGLVAL NMIPKPTFYT DATA SEQUENCE FKFFNAMGEE MLYRDEHMLV TRRDDGSVAL IAWNEVMDKT ENPDEDYEVE DATA SEQUENCE IPVRFRDVFI KRQLIDEEHG NPWGTWIHMG RPRYPSKEQV NTLREVAKPE DATA SEQUENCE IMTSQPVAND GYLNLKFKLG KNAVVLYELT ERIDESSTYI GLDDSKINGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.129 176.300 -0.286 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.229 0.000 0.988 1 M CB 0.000 32.459 32.600 -0.235 0.000 1.302 2 I N 1.277 121.613 120.570 -0.390 0.000 2.603 2 I HA 0.407 4.580 4.170 0.005 0.000 0.276 2 I C -1.381 174.543 176.117 -0.322 0.000 1.133 2 I CA -0.475 60.593 61.300 -0.386 0.000 1.070 2 I CB 1.726 39.362 38.000 -0.606 0.000 1.215 2 I HN 0.451 nan 8.210 nan 0.000 0.487 3 K N 4.569 124.838 120.400 -0.219 0.000 2.234 3 K HA 0.707 5.030 4.320 0.005 0.000 0.282 3 K C -0.806 175.684 176.600 -0.183 0.000 1.039 3 K CA -0.515 55.660 56.287 -0.187 0.000 0.928 3 K CB 2.324 34.735 32.500 -0.148 0.000 1.039 3 K HN 0.240 nan 8.250 nan 0.000 0.470 4 V N 3.352 123.143 119.914 -0.204 0.000 2.733 4 V HA 0.327 4.450 4.120 0.005 0.000 0.306 4 V C -0.735 175.201 176.094 -0.263 0.000 1.084 4 V CA -0.899 61.230 62.300 -0.285 0.000 0.905 4 V CB 1.942 33.511 31.823 -0.424 0.000 1.010 4 V HN 0.694 nan 8.190 nan 0.000 0.424 5 R N 3.459 123.804 120.500 -0.258 0.000 2.272 5 R HA 0.591 4.935 4.340 0.005 0.000 0.323 5 R C -1.058 175.141 176.300 -0.168 0.000 1.002 5 R CA -0.394 55.610 56.100 -0.159 0.000 0.900 5 R CB 1.332 31.545 30.300 -0.145 0.000 1.151 5 R HN 0.592 nan 8.270 nan 0.000 0.507 6 V N 7.078 126.912 119.914 -0.134 0.000 2.485 6 V HA 0.095 4.218 4.120 0.005 0.000 0.287 6 V C -1.825 174.272 176.094 0.005 0.000 1.022 6 V CA -1.121 61.105 62.300 -0.123 0.000 1.067 6 V CB 0.689 32.452 31.823 -0.100 0.000 0.967 6 V HN 0.727 nan 8.190 nan 0.000 0.479 7 P HA -0.019 nan 4.420 nan 0.000 0.268 7 P C 0.725 177.973 177.300 -0.086 0.000 1.208 7 P CA 0.079 63.106 63.100 -0.121 0.000 0.777 7 P CB 0.511 31.993 31.700 -0.364 0.000 0.875 8 D N 1.494 121.903 120.400 0.014 0.000 2.323 8 D HA -0.032 4.611 4.640 0.005 0.000 0.209 8 D C 0.097 176.458 176.300 0.102 0.000 0.973 8 D CA 0.510 54.540 54.000 0.050 0.000 0.874 8 D CB 0.213 41.112 40.800 0.165 0.000 0.930 8 D HN 0.332 nan 8.370 nan 0.000 0.521 9 F N -0.694 119.277 119.950 0.035 0.000 2.640 9 F HA 0.677 5.207 4.527 0.005 0.000 0.324 9 F C -0.742 175.084 175.800 0.044 0.000 1.077 9 F CA -1.107 56.913 58.000 0.032 0.000 0.965 9 F CB 1.818 40.837 39.000 0.033 0.000 1.351 9 F HN -0.266 nan 8.300 nan 0.000 0.487 10 S N 0.018 115.802 115.700 0.140 0.000 2.580 10 S HA 0.265 4.738 4.470 0.005 0.000 0.281 10 S C -1.684 173.007 174.600 0.151 0.000 1.129 10 S CA -0.694 57.532 58.200 0.044 0.000 0.862 10 S CB 1.374 64.543 63.200 -0.052 0.000 1.090 10 S HN 0.779 nan 8.310 nan 0.000 0.451 11 D N 2.229 122.711 120.400 0.137 0.000 2.501 11 D HA 0.250 4.894 4.640 0.005 0.000 0.226 11 D C -0.436 175.911 176.300 0.078 0.000 1.198 11 D CA 0.077 54.146 54.000 0.115 0.000 0.830 11 D CB 0.549 41.423 40.800 0.123 0.000 1.014 11 D HN 0.347 nan 8.370 nan 0.000 0.496 12 K N 0.815 121.254 120.400 0.066 0.000 2.156 12 K HA 0.391 4.714 4.320 0.005 0.000 0.254 12 K C 0.073 176.722 176.600 0.082 0.000 0.950 12 K CA -0.748 55.575 56.287 0.059 0.000 0.849 12 K CB 1.984 34.508 32.500 0.040 0.000 1.100 12 K HN -0.348 nan 8.250 nan 0.000 0.434 13 K N 1.845 122.300 120.400 0.092 0.000 2.316 13 K HA 0.377 4.700 4.320 0.005 0.000 0.251 13 K C -1.210 175.501 176.600 0.184 0.000 0.934 13 K CA -0.727 55.633 56.287 0.121 0.000 0.802 13 K CB 1.445 33.993 32.500 0.081 0.000 1.171 13 K HN 0.451 nan 8.250 nan 0.000 0.426 14 F N 2.004 121.998 119.950 0.073 0.000 2.411 14 F HA 0.281 4.811 4.527 0.006 0.000 0.352 14 F C 0.457 176.346 175.800 0.149 0.000 1.123 14 F CA -0.448 57.618 58.000 0.111 0.000 1.044 14 F CB 0.958 40.028 39.000 0.116 0.000 1.135 14 F HN 0.549 nan 8.300 nan 0.000 0.461 15 S N 2.704 118.150 115.700 -0.423 0.000 2.738 15 S HA 0.390 4.863 4.470 0.005 0.000 0.284 15 S C -0.173 174.206 174.600 -0.369 0.000 1.146 15 S CA -0.347 57.691 58.200 -0.270 0.000 0.997 15 S CB 1.350 64.461 63.200 -0.149 0.000 1.081 15 S HN 0.616 nan 8.310 nan 0.000 0.553 16 D N -1.094 119.209 120.400 -0.163 0.000 2.615 16 D HA 0.192 4.835 4.640 0.005 0.000 0.236 16 D C 1.114 177.175 176.300 -0.399 0.000 1.233 16 D CA -0.520 53.327 54.000 -0.255 0.000 0.829 16 D CB -0.087 40.575 40.800 -0.230 0.000 1.024 16 D HN 0.372 nan 8.370 nan 0.000 0.490 17 R N 0.689 121.094 120.500 -0.158 0.000 2.152 17 R HA -0.087 4.256 4.340 0.005 0.000 0.232 17 R C 1.697 177.847 176.300 -0.250 0.000 1.117 17 R CA 0.887 56.940 56.100 -0.080 0.000 0.981 17 R CB -0.694 29.667 30.300 0.101 0.000 0.870 17 R HN 0.572 nan 8.270 nan 0.000 0.451 18 W N 2.774 123.905 121.300 -0.282 0.000 2.392 18 W HA -0.156 4.507 4.660 0.005 0.000 0.279 18 W C 0.846 177.210 176.519 -0.259 0.000 1.225 18 W CA 0.804 57.752 57.345 -0.662 0.000 1.233 18 W CB -0.498 28.805 29.460 -0.261 0.000 1.122 18 W HN 0.064 nan 8.180 nan 0.000 0.561 19 R N -1.052 118.751 120.500 -1.162 0.000 2.468 19 R HA 0.101 4.444 4.340 0.005 0.000 0.280 19 R C 1.567 177.702 176.300 -0.275 0.000 0.963 19 R CA -0.253 55.309 56.100 -0.897 0.000 1.083 19 R CB -1.374 27.862 30.300 -1.774 0.000 1.200 19 R HN 0.020 nan 8.270 nan 0.000 0.541 20 Y N 0.383 120.512 120.300 -0.285 0.000 2.145 20 Y HA -0.041 4.512 4.550 0.005 0.000 0.286 20 Y C 0.458 176.389 175.900 0.052 0.000 1.145 20 Y CA 0.600 58.646 58.100 -0.090 0.000 1.148 20 Y CB 0.198 38.615 38.460 -0.072 0.000 0.981 20 Y HN 0.311 nan 8.280 nan 0.000 0.507 21 C N -0.230 119.095 119.300 0.042 0.000 2.994 21 C HA 0.731 5.194 4.460 0.005 0.000 0.305 21 C C -1.243 173.577 174.990 -0.283 0.000 1.251 21 C CA -0.809 58.140 59.018 -0.116 0.000 1.478 21 C CB 0.961 28.665 27.740 -0.059 0.000 1.922 21 C HN 0.086 nan 8.230 nan 0.000 0.472 22 V N 3.516 123.101 119.914 -0.548 0.000 2.925 22 V HA 0.883 5.006 4.120 0.005 0.000 0.311 22 V C 0.404 176.229 176.094 -0.448 0.000 1.104 22 V CA 0.633 62.472 62.300 -0.769 0.000 0.954 22 V CB 2.031 32.828 31.823 -1.711 0.000 1.022 22 V HN 1.299 nan 8.190 nan 0.000 0.427 23 G N 2.245 110.872 108.800 -0.288 0.000 2.547 23 G HA2 0.620 4.583 3.960 0.005 0.000 0.291 23 G HA3 0.620 4.583 3.960 0.005 0.000 0.291 23 G C -0.351 174.364 174.900 -0.309 0.000 1.211 23 G CA 0.264 45.260 45.100 -0.174 0.000 0.950 23 G HN 1.126 nan 8.290 nan 0.000 0.504 24 T N -1.943 112.328 114.554 -0.472 0.000 2.802 24 T HA 0.587 4.940 4.350 0.005 0.000 0.311 24 T C 0.510 174.964 174.700 -0.411 0.000 1.405 24 T CA 0.354 62.297 62.100 -0.263 0.000 1.016 24 T CB 0.970 69.939 68.868 0.168 0.000 1.352 24 T HN 1.096 nan 8.240 nan 0.000 0.498 25 G N 1.467 110.208 108.800 -0.098 0.000 2.716 25 G HA2 0.436 4.399 3.960 0.005 0.000 0.251 25 G HA3 0.436 4.399 3.960 0.005 0.000 0.251 25 G C 0.139 174.947 174.900 -0.154 0.000 1.224 25 G CA -0.564 44.446 45.100 -0.149 0.000 0.891 25 G HN 1.078 nan 8.290 nan 0.000 0.561 26 R N -0.360 119.949 120.500 -0.319 0.000 2.678 26 R HA 0.023 4.366 4.340 0.005 0.000 0.264 26 R C 1.030 177.185 176.300 -0.242 0.000 0.995 26 R CA -0.245 55.663 56.100 -0.320 0.000 1.098 26 R CB 0.251 30.016 30.300 -0.890 0.000 0.949 26 R HN 0.383 nan 8.270 nan 0.000 0.422 27 L N 2.586 123.726 121.223 -0.137 0.000 2.129 27 L HA -0.187 4.156 4.340 0.005 0.000 0.212 27 L C 2.554 179.256 176.870 -0.281 0.000 1.087 27 L CA 1.797 56.558 54.840 -0.131 0.000 0.757 27 L CB -0.892 41.138 42.059 -0.047 0.000 0.896 27 L HN 1.103 nan 8.230 nan 0.000 0.434 28 G N 0.348 108.973 108.800 -0.292 0.000 2.469 28 G HA2 -0.253 3.710 3.960 0.005 0.000 0.219 28 G HA3 -0.253 3.710 3.960 0.005 0.000 0.219 28 G C 1.573 176.244 174.900 -0.382 0.000 1.150 28 G CA 0.621 45.532 45.100 -0.316 0.000 0.763 28 G HN 0.307 nan 8.290 nan 0.000 0.561 29 L N 0.745 121.735 121.223 -0.389 0.000 2.265 29 L HA -0.038 4.305 4.340 0.005 0.000 0.215 29 L C 3.217 179.726 176.870 -0.603 0.000 1.117 29 L CA 0.632 55.262 54.840 -0.350 0.000 0.782 29 L CB -0.370 41.572 42.059 -0.194 0.000 0.914 29 L HN 0.304 nan 8.230 nan 0.000 0.441 30 A N -0.011 122.218 122.820 -0.985 0.000 2.225 30 A HA -0.086 4.237 4.320 0.005 0.000 0.215 30 A C 2.096 179.309 177.584 -0.618 0.000 1.164 30 A CA 1.009 52.194 52.037 -1.420 0.000 0.710 30 A CB -0.533 17.900 19.000 -0.946 0.000 0.780 30 A HN 0.444 nan 8.150 nan 0.000 0.473 31 L N -0.836 120.108 121.223 -0.466 0.000 2.591 31 L HA 0.029 4.372 4.340 0.005 0.000 0.228 31 L C 0.997 177.743 176.870 -0.206 0.000 1.133 31 L CA -0.003 54.633 54.840 -0.339 0.000 0.880 31 L CB -0.159 41.619 42.059 -0.469 0.000 1.033 31 L HN 0.443 nan 8.230 nan 0.000 0.450 32 Q N 0.382 120.084 119.800 -0.164 0.000 2.327 32 Q HA -0.006 4.338 4.340 0.005 0.000 0.254 32 Q C 0.982 177.004 176.000 0.037 0.000 0.952 32 Q CA 0.026 55.803 55.803 -0.044 0.000 0.884 32 Q CB 1.634 30.371 28.738 -0.001 0.000 1.224 32 Q HN 0.053 nan 8.270 nan 0.000 0.422 33 K N 2.244 122.657 120.400 0.022 0.000 2.026 33 K HA -0.260 4.063 4.320 0.005 0.000 0.208 33 K C 1.561 178.197 176.600 0.061 0.000 1.048 33 K CA 1.868 58.177 56.287 0.036 0.000 0.929 33 K CB 0.164 32.671 32.500 0.012 0.000 0.713 33 K HN 0.576 nan 8.250 nan 0.000 0.439 34 E N -0.041 120.186 120.200 0.046 0.000 2.058 34 E HA -0.250 4.103 4.350 0.005 0.000 0.194 34 E C 1.842 178.493 176.600 0.085 0.000 0.997 34 E CA 1.697 58.115 56.400 0.031 0.000 0.801 34 E CB -0.457 29.243 29.700 -0.001 0.000 0.746 34 E HN 0.463 nan 8.360 nan 0.000 0.450 35 Y N 0.269 120.570 120.300 0.003 0.000 2.070 35 Y HA -0.249 4.304 4.550 0.005 0.000 0.280 35 Y C 1.976 177.968 175.900 0.154 0.000 1.148 35 Y CA 2.007 60.150 58.100 0.072 0.000 1.125 35 Y CB -0.161 38.339 38.460 0.068 0.000 0.975 35 Y HN 0.100 nan 8.280 nan 0.000 0.492 36 I N 0.885 121.706 120.570 0.419 0.000 2.226 36 I HA -0.276 3.897 4.170 0.005 0.000 0.245 36 I C 2.159 178.374 176.117 0.163 0.000 1.100 36 I CA 1.739 63.218 61.300 0.297 0.000 1.374 36 I CB -1.409 36.713 38.000 0.205 0.000 1.057 36 I HN 0.451 nan 8.210 nan 0.000 0.413 37 E N 0.294 120.563 120.200 0.114 0.000 2.077 37 E HA -0.180 4.174 4.350 0.005 0.000 0.193 37 E C 2.048 178.706 176.600 0.097 0.000 0.989 37 E CA 1.855 58.300 56.400 0.074 0.000 0.800 37 E CB -0.266 29.448 29.700 0.022 0.000 0.746 37 E HN 0.449 nan 8.360 nan 0.000 0.452 38 T N 1.726 116.336 114.554 0.094 0.000 2.857 38 T HA -0.066 4.287 4.350 0.005 0.000 0.266 38 T C 1.832 176.692 174.700 0.266 0.000 1.048 38 T CA 0.462 62.649 62.100 0.145 0.000 1.139 38 T CB -0.059 68.817 68.868 0.014 0.000 0.874 38 T HN 0.106 nan 8.240 nan 0.000 0.455 39 L N 0.687 122.031 121.223 0.202 0.000 2.027 39 L HA -0.085 4.258 4.340 0.005 0.000 0.206 39 L C 2.477 179.326 176.870 -0.036 0.000 1.074 39 L CA 1.685 56.490 54.840 -0.058 0.000 0.745 39 L CB -0.297 41.628 42.059 -0.225 0.000 0.898 39 L HN 0.236 nan 8.230 nan 0.000 0.433 40 K N -0.940 119.485 120.400 0.043 0.000 2.063 40 K HA -0.278 4.045 4.320 0.005 0.000 0.208 40 K C 2.033 178.681 176.600 0.081 0.000 1.048 40 K CA 2.011 58.324 56.287 0.044 0.000 0.928 40 K CB -0.481 32.061 32.500 0.070 0.000 0.713 40 K HN 0.274 nan 8.250 nan 0.000 0.442 41 Y N 1.501 121.805 120.300 0.006 0.000 2.165 41 Y HA -0.237 4.316 4.550 0.005 0.000 0.286 41 Y C 1.887 177.826 175.900 0.064 0.000 1.155 41 Y CA 1.074 59.182 58.100 0.013 0.000 1.164 41 Y CB -0.314 38.128 38.460 -0.030 0.000 0.978 41 Y HN -0.234 nan 8.280 nan 0.000 0.513 42 V N 0.733 120.604 119.914 -0.072 0.000 2.427 42 V HA -0.227 3.897 4.120 0.005 0.000 0.248 42 V C 2.322 178.368 176.094 -0.081 0.000 1.051 42 V CA 1.961 64.233 62.300 -0.047 0.000 1.048 42 V CB -0.491 31.415 31.823 0.139 0.000 0.666 42 V HN 0.250 nan 8.190 nan 0.000 0.456 43 K N 0.132 120.479 120.400 -0.088 0.000 2.365 43 K HA -0.080 4.243 4.320 0.005 0.000 0.199 43 K C 1.802 178.339 176.600 -0.105 0.000 1.045 43 K CA 0.762 56.981 56.287 -0.114 0.000 0.962 43 K CB -0.108 32.319 32.500 -0.122 0.000 0.759 43 K HN 0.608 nan 8.250 nan 0.000 0.469 44 E N -0.014 120.136 120.200 -0.084 0.000 2.435 44 E HA -0.002 4.351 4.350 0.005 0.000 0.195 44 E C 1.087 177.647 176.600 -0.066 0.000 1.029 44 E CA 0.299 56.668 56.400 -0.052 0.000 0.865 44 E CB 0.222 29.922 29.700 -0.001 0.000 0.833 44 E HN 0.277 nan 8.360 nan 0.000 0.510 45 N N -0.158 118.473 118.700 -0.116 0.000 2.419 45 N HA 0.166 4.909 4.740 0.005 0.000 0.216 45 N C 0.122 175.520 175.510 -0.187 0.000 1.118 45 N CA 0.319 53.296 53.050 -0.122 0.000 0.850 45 N CB 1.571 39.988 38.487 -0.116 0.000 1.292 45 N HN 0.008 nan 8.380 nan 0.000 0.467 46 I N 1.300 121.710 120.570 -0.267 0.000 2.447 46 I HA 0.147 4.320 4.170 0.005 0.000 0.287 46 I C -0.671 175.145 176.117 -0.503 0.000 1.023 46 I CA -0.637 60.404 61.300 -0.430 0.000 1.083 46 I CB 2.382 39.962 38.000 -0.700 0.000 1.245 46 I HN -0.244 nan 8.210 nan 0.000 0.434 47 D N 6.734 126.868 120.400 -0.444 0.000 2.801 47 D HA 0.169 4.812 4.640 0.005 0.000 0.232 47 D C -0.168 175.886 176.300 -0.409 0.000 1.128 47 D CA -0.117 53.669 54.000 -0.357 0.000 1.003 47 D CB -0.304 40.351 40.800 -0.241 0.000 1.110 47 D HN 0.161 nan 8.370 nan 0.000 0.477 48 F N 1.033 120.801 119.950 -0.303 0.000 2.572 48 F HA 0.045 4.575 4.527 0.006 0.000 0.370 48 F C 1.990 177.554 175.800 -0.393 0.000 1.103 48 F CA -0.194 57.595 58.000 -0.353 0.000 1.286 48 F CB 0.961 39.747 39.000 -0.357 0.000 1.105 48 F HN -0.082 nan 8.300 nan 0.000 0.583 49 K N 2.661 122.925 120.400 -0.227 0.000 2.242 49 K HA 0.070 4.393 4.320 0.005 0.000 0.200 49 K C -0.430 175.718 176.600 -0.754 0.000 1.050 49 K CA 0.885 56.898 56.287 -0.457 0.000 0.981 49 K CB 0.163 32.414 32.500 -0.416 0.000 0.795 49 K HN 0.478 nan 8.250 nan 0.000 0.477 50 Y N -0.945 119.046 120.300 -0.514 0.000 2.633 50 Y HA 0.532 5.085 4.550 0.005 0.000 0.339 50 Y C -0.556 175.048 175.900 -0.494 0.000 1.045 50 Y CA -1.190 56.602 58.100 -0.513 0.000 1.098 50 Y CB 1.907 40.070 38.460 -0.494 0.000 1.296 50 Y HN -0.227 nan 8.280 nan 0.000 0.494 51 I N 1.818 122.200 120.570 -0.313 0.000 2.586 51 I HA 0.440 4.613 4.170 0.005 0.000 0.288 51 I C -1.560 174.430 176.117 -0.211 0.000 1.147 51 I CA -0.675 60.380 61.300 -0.410 0.000 1.047 51 I CB 1.016 38.587 38.000 -0.714 0.000 1.244 51 I HN 0.531 nan 8.210 nan 0.000 0.429 52 R N 5.851 126.266 120.500 -0.141 0.000 2.437 52 R HA 0.814 5.157 4.340 0.005 0.000 0.310 52 R C -1.104 175.239 176.300 0.071 0.000 0.955 52 R CA -0.477 55.611 56.100 -0.019 0.000 0.851 52 R CB 1.703 31.905 30.300 -0.163 0.000 1.161 52 R HN 0.875 nan 8.270 nan 0.000 0.446 53 G N 2.701 111.565 108.800 0.106 0.000 2.684 53 G HA2 0.408 4.371 3.960 0.005 0.000 0.290 53 G HA3 0.408 4.371 3.960 0.005 0.000 0.290 53 G C -1.133 173.827 174.900 0.100 0.000 1.425 53 G CA -0.552 44.598 45.100 0.084 0.000 0.822 53 G HN 0.598 nan 8.290 nan 0.000 0.482 54 H N -0.991 118.233 119.070 0.257 0.000 2.497 54 H HA 0.569 5.128 4.556 0.005 0.000 0.348 54 H C 1.387 176.724 175.328 0.015 0.000 1.335 54 H CA 0.343 56.428 56.048 0.061 0.000 1.395 54 H CB 1.083 30.940 29.762 0.157 0.000 1.658 54 H HN 1.534 nan 8.280 nan 0.000 0.613 55 G N -0.245 108.597 108.800 0.070 0.000 2.157 55 G HA2 -0.293 3.670 3.960 0.005 0.000 0.248 55 G HA3 -0.293 3.670 3.960 0.005 0.000 0.248 55 G C 1.069 176.022 174.900 0.089 0.000 0.979 55 G CA 0.538 45.698 45.100 0.101 0.000 0.650 55 G HN 0.550 nan 8.290 nan 0.000 0.529 56 L N 0.282 121.568 121.223 0.106 0.000 2.043 56 L HA 0.143 4.486 4.340 0.005 0.000 0.212 56 L C 2.333 179.296 176.870 0.155 0.000 1.075 56 L CA 2.665 57.588 54.840 0.138 0.000 0.752 56 L CB -0.255 41.940 42.059 0.226 0.000 0.891 56 L HN 0.405 nan 8.230 nan 0.000 0.432 57 L N -1.213 120.125 121.223 0.191 0.000 2.607 57 L HA 0.092 4.435 4.340 0.005 0.000 0.228 57 L C 0.900 177.928 176.870 0.263 0.000 1.123 57 L CA -0.602 54.377 54.840 0.230 0.000 0.890 57 L CB -0.361 41.873 42.059 0.291 0.000 1.103 57 L HN 0.196 nan 8.230 nan 0.000 0.468 58 C N 0.815 120.272 119.300 0.261 0.000 2.700 58 C HA -0.041 4.422 4.460 0.005 0.000 0.397 58 C C 1.879 177.009 174.990 0.233 0.000 1.301 58 C CA -0.547 58.656 59.018 0.309 0.000 2.219 58 C CB 0.497 28.484 27.740 0.413 0.000 2.699 58 C HN 0.443 nan 8.230 nan 0.000 0.669 59 D N 1.046 121.584 120.400 0.230 0.000 2.350 59 D HA -0.109 4.534 4.640 0.005 0.000 0.216 59 D C 1.568 177.953 176.300 0.142 0.000 0.968 59 D CA 0.992 55.095 54.000 0.173 0.000 0.894 59 D CB -0.191 40.703 40.800 0.157 0.000 0.909 59 D HN 0.740 nan 8.370 nan 0.000 0.520 60 D N 0.641 121.127 120.400 0.144 0.000 2.149 60 D HA -0.107 4.536 4.640 0.005 0.000 0.201 60 D C 2.093 178.512 176.300 0.200 0.000 0.972 60 D CA 0.348 54.425 54.000 0.128 0.000 0.835 60 D CB -0.589 40.241 40.800 0.050 0.000 0.966 60 D HN 0.071 nan 8.370 nan 0.000 0.476 61 V N 0.891 120.897 119.914 0.152 0.000 2.490 61 V HA -0.014 4.109 4.120 0.005 0.000 0.250 61 V C 1.932 178.143 176.094 0.194 0.000 1.061 61 V CA 1.478 63.894 62.300 0.193 0.000 1.064 61 V CB -1.301 30.576 31.823 0.090 0.000 0.670 61 V HN 0.592 nan 8.190 nan 0.000 0.461 62 G N -0.233 108.642 108.800 0.125 0.000 2.273 62 G HA2 -0.297 3.667 3.960 0.005 0.000 0.280 62 G HA3 -0.297 3.667 3.960 0.005 0.000 0.280 62 G C 0.543 175.440 174.900 -0.005 0.000 1.047 62 G CA 0.705 45.834 45.100 0.048 0.000 0.869 62 G HN 0.481 nan 8.290 nan 0.000 0.502 63 I N -1.436 119.150 120.570 0.027 0.000 2.162 63 I HA 0.020 4.193 4.170 0.005 0.000 0.238 63 I C 1.529 177.644 176.117 -0.003 0.000 1.076 63 I CA 0.712 61.977 61.300 -0.058 0.000 1.353 63 I CB -0.108 37.884 38.000 -0.014 0.000 1.063 63 I HN 0.299 nan 8.210 nan 0.000 0.408 64 Y N 2.757 123.067 120.300 0.017 0.000 2.436 64 Y HA 0.356 4.909 4.550 0.005 0.000 0.343 64 Y C 0.203 176.103 175.900 0.001 0.000 1.008 64 Y CA -0.288 57.830 58.100 0.030 0.000 1.241 64 Y CB 0.125 38.651 38.460 0.109 0.000 1.153 64 Y HN 0.015 nan 8.280 nan 0.000 0.521 65 R N 2.864 122.945 120.500 -0.698 0.000 2.922 65 R HA 0.553 4.896 4.340 0.005 0.000 0.256 65 R C -1.375 174.518 176.300 -0.678 0.000 1.138 65 R CA -1.204 54.605 56.100 -0.484 0.000 0.995 65 R CB 1.516 31.672 30.300 -0.241 0.000 1.226 65 R HN 0.715 nan 8.270 nan 0.000 0.481 66 E N 0.189 120.178 120.200 -0.353 0.000 2.291 66 E HA 0.278 4.631 4.350 0.005 0.000 0.276 66 E C -1.446 175.058 176.600 -0.161 0.000 0.896 66 E CA -0.600 55.646 56.400 -0.256 0.000 0.774 66 E CB 2.036 31.647 29.700 -0.148 0.000 1.227 66 E HN 0.337 nan 8.360 nan 0.000 0.413 67 D N 2.127 122.450 120.400 -0.129 0.000 2.233 67 D HA 0.275 4.918 4.640 0.005 0.000 0.240 67 D C -0.666 175.592 176.300 -0.070 0.000 1.074 67 D CA -0.305 53.630 54.000 -0.109 0.000 0.838 67 D CB 2.014 42.753 40.800 -0.101 0.000 1.124 67 D HN 0.019 nan 8.370 nan 0.000 0.475 68 V N 2.824 122.700 119.914 -0.063 0.000 2.384 68 V HA 0.387 4.510 4.120 0.005 0.000 0.287 68 V C 0.329 176.401 176.094 -0.037 0.000 1.020 68 V CA -0.738 61.538 62.300 -0.041 0.000 0.850 68 V CB 1.611 33.414 31.823 -0.033 0.000 0.987 68 V HN 0.399 nan 8.190 nan 0.000 0.436 69 V N 2.023 121.922 119.914 -0.026 0.000 2.864 69 V HA 0.816 4.939 4.120 0.005 0.000 0.314 69 V C 1.218 177.303 176.094 -0.015 0.000 1.073 69 V CA 0.144 62.430 62.300 -0.022 0.000 0.956 69 V CB 1.480 33.292 31.823 -0.020 0.000 1.023 69 V HN 0.746 nan 8.190 nan 0.000 0.435 70 G N 0.925 109.717 108.800 -0.014 0.000 2.507 70 G HA2 -0.310 3.653 3.960 0.005 0.000 0.221 70 G HA3 -0.310 3.653 3.960 0.005 0.000 0.221 70 G C 0.938 175.834 174.900 -0.006 0.000 1.119 70 G CA 1.630 46.725 45.100 -0.010 0.000 0.751 70 G HN 1.029 nan 8.290 nan 0.000 0.574 71 D N -0.137 120.260 120.400 -0.005 0.000 2.213 71 D HA 0.115 4.759 4.640 0.005 0.000 0.205 71 D C 1.228 177.529 176.300 0.001 0.000 0.961 71 D CA 1.065 55.065 54.000 -0.001 0.000 0.853 71 D CB 0.162 40.962 40.800 -0.001 0.000 0.967 71 D HN 0.678 nan 8.370 nan 0.000 0.496 72 E N -2.330 117.870 120.200 -0.001 0.000 2.442 72 E HA 0.459 4.813 4.350 0.005 0.000 0.278 72 E C -1.607 174.992 176.600 -0.001 0.000 1.082 72 E CA -1.075 55.327 56.400 0.003 0.000 0.861 72 E CB 1.473 31.177 29.700 0.007 0.000 1.462 72 E HN -0.207 nan 8.360 nan 0.000 0.458 73 V N 1.204 121.120 119.914 0.004 0.000 2.482 73 V HA 0.446 4.569 4.120 0.005 0.000 0.295 73 V C -0.887 175.208 176.094 0.002 0.000 1.026 73 V CA -0.732 61.567 62.300 -0.002 0.000 0.856 73 V CB 1.326 33.154 31.823 0.009 0.000 1.001 73 V HN 0.690 nan 8.190 nan 0.000 0.424 74 K N 5.118 125.507 120.400 -0.018 0.000 2.371 74 K HA 0.731 5.054 4.320 0.005 0.000 0.251 74 K C -3.134 173.412 176.600 -0.091 0.000 0.934 74 K CA -1.935 54.338 56.287 -0.023 0.000 0.798 74 K CB 3.087 35.581 32.500 -0.010 0.000 1.204 74 K HN 0.346 nan 8.250 nan 0.000 0.427 75 P HA 0.114 nan 4.420 nan 0.000 0.274 75 P C -1.265 175.714 177.300 -0.535 0.000 1.231 75 P CA -0.224 62.632 63.100 -0.408 0.000 0.790 75 P CB 0.405 31.918 31.700 -0.312 0.000 0.951 76 F N 2.498 121.938 119.950 -0.849 0.000 2.539 76 F HA 0.391 4.921 4.527 0.005 0.000 0.328 76 F C -1.166 174.159 175.800 -0.792 0.000 1.148 76 F CA -0.951 56.648 58.000 -0.669 0.000 0.940 76 F CB 1.141 39.895 39.000 -0.410 0.000 1.194 76 F HN 0.160 nan 8.300 nan 0.000 0.438 77 Y N 4.491 124.351 120.300 -0.733 0.000 2.454 77 Y HA 0.262 4.815 4.550 0.005 0.000 0.345 77 Y C 0.127 175.363 175.900 -1.107 0.000 0.970 77 Y CA -0.671 56.976 58.100 -0.756 0.000 1.204 77 Y CB 0.428 38.515 38.460 -0.622 0.000 1.122 77 Y HN 0.511 nan 8.280 nan 0.000 0.514 78 N N 3.240 121.605 118.700 -0.558 0.000 2.426 78 N HA 0.226 4.969 4.740 0.005 0.000 0.257 78 N C -0.732 174.457 175.510 -0.535 0.000 1.002 78 N CA -0.436 52.426 53.050 -0.314 0.000 0.942 78 N CB 0.276 38.785 38.487 0.037 0.000 1.112 78 N HN 0.467 nan 8.380 nan 0.000 0.499 79 F N 0.976 120.853 119.950 -0.122 0.000 2.641 79 F HA 0.178 4.708 4.527 0.005 0.000 0.302 79 F C 1.945 177.740 175.800 -0.009 0.000 1.098 79 F CA -0.273 57.645 58.000 -0.136 0.000 1.318 79 F CB 0.306 39.023 39.000 -0.472 0.000 1.035 79 F HN 0.401 nan 8.300 nan 0.000 0.551 80 T N -0.448 114.158 114.554 0.087 0.000 2.720 80 T HA -0.226 4.127 4.350 0.005 0.000 0.268 80 T C 1.610 176.418 174.700 0.180 0.000 1.037 80 T CA 1.714 63.861 62.100 0.078 0.000 1.144 80 T CB -0.279 68.547 68.868 -0.069 0.000 0.864 80 T HN 0.211 nan 8.240 nan 0.000 0.444 81 Y N 1.037 121.356 120.300 0.031 0.000 2.231 81 Y HA 0.105 4.658 4.550 0.005 0.000 0.294 81 Y C 2.208 178.084 175.900 -0.040 0.000 1.120 81 Y CA -0.482 57.609 58.100 -0.015 0.000 1.141 81 Y CB -0.938 37.495 38.460 -0.045 0.000 1.022 81 Y HN 0.252 nan 8.280 nan 0.000 0.523 82 I N -0.970 119.688 120.570 0.148 0.000 2.394 82 I HA -0.158 4.015 4.170 0.005 0.000 0.251 82 I C 1.734 177.889 176.117 0.063 0.000 1.136 82 I CA 1.112 62.384 61.300 -0.047 0.000 1.425 82 I CB -1.030 36.931 38.000 -0.066 0.000 1.079 82 I HN -0.100 nan 8.210 nan 0.000 0.425 83 D N 1.161 121.715 120.400 0.256 0.000 2.104 83 D HA -0.201 4.442 4.640 0.005 0.000 0.194 83 D C 2.316 178.757 176.300 0.235 0.000 0.994 83 D CA 1.316 55.513 54.000 0.328 0.000 0.830 83 D CB -0.292 40.691 40.800 0.306 0.000 0.959 83 D HN 0.353 nan 8.370 nan 0.000 0.452 84 R N 0.178 120.767 120.500 0.149 0.000 2.073 84 R HA -0.069 4.274 4.340 0.005 0.000 0.234 84 R C 2.434 178.719 176.300 -0.026 0.000 1.134 84 R CA 0.858 57.005 56.100 0.078 0.000 0.952 84 R CB -0.315 30.029 30.300 0.073 0.000 0.850 84 R HN 0.188 nan 8.270 nan 0.000 0.433 85 I N -0.159 120.332 120.570 -0.131 0.000 2.142 85 I HA -0.292 3.881 4.170 0.005 0.000 0.240 85 I C 2.032 177.891 176.117 -0.431 0.000 1.078 85 I CA 1.522 62.594 61.300 -0.381 0.000 1.343 85 I CB -0.279 37.435 38.000 -0.477 0.000 1.046 85 I HN 0.196 nan 8.210 nan 0.000 0.405 86 F N 0.518 120.224 119.950 -0.407 0.000 2.325 86 F HA -0.187 4.344 4.527 0.005 0.000 0.299 86 F C 2.140 177.850 175.800 -0.150 0.000 1.090 86 F CA 0.147 57.918 58.000 -0.382 0.000 1.392 86 F CB -0.134 38.691 39.000 -0.291 0.000 1.053 86 F HN 0.134 nan 8.300 nan 0.000 0.521 87 D N 0.118 120.654 120.400 0.227 0.000 2.117 87 D HA -0.145 4.498 4.640 0.005 0.000 0.198 87 D C 2.331 178.701 176.300 0.116 0.000 0.982 87 D CA 1.704 55.846 54.000 0.236 0.000 0.828 87 D CB -0.315 40.614 40.800 0.214 0.000 0.967 87 D HN 0.171 nan 8.370 nan 0.000 0.464 88 S N -0.113 115.619 115.700 0.054 0.000 2.406 88 S HA -0.101 4.372 4.470 0.005 0.000 0.228 88 S C 1.961 176.666 174.600 0.176 0.000 1.020 88 S CA 0.361 58.609 58.200 0.080 0.000 0.965 88 S CB -0.510 62.722 63.200 0.052 0.000 0.798 88 S HN 0.040 nan 8.310 nan 0.000 0.488 89 F N 2.281 122.194 119.950 -0.062 0.000 2.075 89 F HA 0.155 4.685 4.527 0.005 0.000 0.297 89 F C 2.294 177.967 175.800 -0.213 0.000 1.113 89 F CA 0.004 57.895 58.000 -0.182 0.000 1.218 89 F CB -1.192 37.610 39.000 -0.329 0.000 0.984 89 F HN 0.184 nan 8.300 nan 0.000 0.472 90 L N -0.266 120.960 121.223 0.005 0.000 2.131 90 L HA -0.211 4.133 4.340 0.005 0.000 0.210 90 L C 2.360 179.223 176.870 -0.011 0.000 1.092 90 L CA 1.577 56.383 54.840 -0.056 0.000 0.759 90 L CB -0.717 41.319 42.059 -0.038 0.000 0.903 90 L HN 0.250 nan 8.230 nan 0.000 0.435 91 E N 1.046 121.265 120.200 0.033 0.000 2.072 91 E HA -0.211 4.143 4.350 0.005 0.000 0.191 91 E C 2.242 178.843 176.600 0.003 0.000 0.985 91 E CA 1.050 57.468 56.400 0.031 0.000 0.801 91 E CB 0.018 29.750 29.700 0.052 0.000 0.750 91 E HN 0.487 nan 8.360 nan 0.000 0.452 92 I N -0.072 120.498 120.570 -0.000 0.000 2.830 92 I HA -0.045 4.128 4.170 0.005 0.000 0.263 92 I C 1.331 177.393 176.117 -0.092 0.000 1.230 92 I CA 0.826 62.103 61.300 -0.037 0.000 1.480 92 I CB -0.028 37.949 38.000 -0.039 0.000 1.095 92 I HN 0.442 nan 8.210 nan 0.000 0.455 93 G N 2.017 110.750 108.800 -0.112 0.000 2.140 93 G HA2 -0.249 3.714 3.960 0.005 0.000 0.211 93 G HA3 -0.249 3.714 3.960 0.005 0.000 0.211 93 G C -0.072 174.678 174.900 -0.251 0.000 1.013 93 G CA -0.087 44.920 45.100 -0.155 0.000 0.705 93 G HN 0.369 nan 8.290 nan 0.000 0.508 94 I N -0.277 120.105 120.570 -0.313 0.000 2.689 94 I HA 0.717 4.890 4.170 0.005 0.000 0.299 94 I C 0.005 175.776 176.117 -0.577 0.000 1.059 94 I CA -1.492 59.523 61.300 -0.475 0.000 1.055 94 I CB 1.239 38.919 38.000 -0.533 0.000 1.243 94 I HN 0.109 nan 8.210 nan 0.000 0.425 95 R N 6.835 126.870 120.500 -0.776 0.000 2.732 95 R HA 0.519 4.862 4.340 0.005 0.000 0.278 95 R C -2.613 173.182 176.300 -0.841 0.000 0.976 95 R CA -1.787 53.778 56.100 -0.891 0.000 0.963 95 R CB 1.459 31.192 30.300 -0.946 0.000 1.150 95 R HN 0.363 nan 8.270 nan 0.000 0.478 96 P HA 0.019 nan 4.420 nan 0.000 0.282 96 P C -0.971 176.079 177.300 -0.416 0.000 1.262 96 P CA 0.005 62.640 63.100 -0.776 0.000 0.773 96 P CB 0.423 31.364 31.700 -1.265 0.000 0.879 97 F N 5.119 124.899 119.950 -0.282 0.000 2.541 97 F HA 0.139 4.670 4.527 0.005 0.000 0.351 97 F C 0.167 175.861 175.800 -0.178 0.000 1.209 97 F CA -0.794 57.047 58.000 -0.264 0.000 1.277 97 F CB 0.156 38.992 39.000 -0.273 0.000 1.632 97 F HN 0.023 nan 8.300 nan 0.000 0.619 98 V N 4.091 123.936 119.914 -0.116 0.000 2.644 98 V HA -0.139 3.984 4.120 0.005 0.000 0.305 98 V C 0.312 176.579 176.094 0.289 0.000 1.053 98 V CA 0.346 62.678 62.300 0.052 0.000 1.186 98 V CB 0.606 32.351 31.823 -0.131 0.000 0.895 98 V HN 0.652 nan 8.190 nan 0.000 0.490 99 E N 5.185 125.582 120.200 0.328 0.000 2.165 99 E HA 0.342 4.695 4.350 0.005 0.000 0.266 99 E C -0.988 175.816 176.600 0.340 0.000 0.889 99 E CA -0.957 55.656 56.400 0.354 0.000 0.756 99 E CB 1.148 31.020 29.700 0.286 0.000 1.131 99 E HN 0.541 nan 8.360 nan 0.000 0.411 100 I N 4.417 125.243 120.570 0.428 0.000 2.347 100 I HA 0.431 4.604 4.170 0.005 0.000 0.294 100 I C 0.758 177.148 176.117 0.454 0.000 1.090 100 I CA 0.494 62.070 61.300 0.459 0.000 1.314 100 I CB -0.259 38.067 38.000 0.543 0.000 1.423 100 I HN 0.738 nan 8.210 nan 0.000 0.503 101 G N 5.281 114.257 108.800 0.293 0.000 2.336 101 G HA2 0.265 4.228 3.960 0.005 0.000 0.300 101 G HA3 0.265 4.228 3.960 0.005 0.000 0.300 101 G C -1.058 173.776 174.900 -0.109 0.000 1.375 101 G CA -0.833 44.308 45.100 0.068 0.000 0.885 101 G HN 0.166 nan 8.290 nan 0.000 0.599 102 F N -0.204 119.821 119.950 0.125 0.000 2.364 102 F HA 0.718 5.248 4.527 0.005 0.000 0.242 102 F C 1.448 177.476 175.800 0.381 0.000 0.885 102 F CA -0.786 57.150 58.000 -0.106 0.000 1.095 102 F CB 0.306 39.238 39.000 -0.113 0.000 2.077 102 F HN 0.134 nan 8.300 nan 0.000 0.628 103 M N 3.395 123.443 119.600 0.747 0.000 2.108 103 M HA 0.222 4.705 4.480 0.005 0.000 0.347 103 M C -2.364 174.191 176.300 0.425 0.000 1.326 103 M CA -2.140 53.531 55.300 0.619 0.000 1.126 103 M CB 0.111 33.005 32.600 0.490 0.000 1.606 103 M HN 0.043 nan 8.290 nan 0.000 0.462 104 P HA 0.011 nan 4.420 nan 0.000 0.267 104 P C 0.398 177.850 177.300 0.254 0.000 1.200 104 P CA -0.135 63.155 63.100 0.317 0.000 0.772 104 P CB 0.798 32.700 31.700 0.338 0.000 0.855 105 K N 2.111 122.642 120.400 0.218 0.000 2.103 105 K HA -0.134 4.189 4.320 0.005 0.000 0.207 105 K C 1.595 178.290 176.600 0.158 0.000 1.048 105 K CA 1.514 57.896 56.287 0.159 0.000 0.930 105 K CB -0.272 32.302 32.500 0.123 0.000 0.716 105 K HN 0.413 nan 8.250 nan 0.000 0.444 106 K N 0.726 121.262 120.400 0.227 0.000 2.515 106 K HA -0.003 4.320 4.320 0.005 0.000 0.196 106 K C 1.695 178.433 176.600 0.229 0.000 1.038 106 K CA 0.567 57.005 56.287 0.252 0.000 0.967 106 K CB 0.127 32.843 32.500 0.359 0.000 0.780 106 K HN 0.215 nan 8.250 nan 0.000 0.483 107 L N -0.441 120.868 121.223 0.142 0.000 2.817 107 L HA 0.235 4.578 4.340 0.005 0.000 0.248 107 L C 0.624 177.511 176.870 0.030 0.000 1.133 107 L CA -0.322 54.540 54.840 0.038 0.000 0.935 107 L CB 0.333 42.352 42.059 -0.067 0.000 1.266 107 L HN -0.149 nan 8.230 nan 0.000 0.535 108 A N 0.588 123.444 122.820 0.060 0.000 2.498 108 A HA 0.188 4.511 4.320 0.005 0.000 0.239 108 A C 1.329 178.902 177.584 -0.020 0.000 1.068 108 A CA 0.609 52.662 52.037 0.026 0.000 0.766 108 A CB 0.358 19.388 19.000 0.049 0.000 1.003 108 A HN 0.375 nan 8.150 nan 0.000 0.497 109 S N 1.694 117.356 115.700 -0.064 0.000 2.503 109 S HA 0.395 4.868 4.470 0.005 0.000 0.215 109 S C 0.909 175.466 174.600 -0.073 0.000 1.003 109 S CA 0.453 58.606 58.200 -0.078 0.000 0.910 109 S CB -0.070 63.058 63.200 -0.120 0.000 0.790 109 S HN 1.384 nan 8.310 nan 0.000 0.514 110 G N 0.568 109.323 108.800 -0.075 0.000 3.176 110 G HA2 0.487 4.450 3.960 0.005 0.000 0.272 110 G HA3 0.487 4.450 3.960 0.005 0.000 0.272 110 G C 0.157 175.026 174.900 -0.053 0.000 1.349 110 G CA 0.115 45.170 45.100 -0.076 0.000 0.953 110 G HN 0.310 nan 8.290 nan 0.000 0.559 111 T N -2.820 111.696 114.554 -0.062 0.000 3.043 111 T HA 0.251 4.604 4.350 0.005 0.000 0.272 111 T C 0.758 175.414 174.700 -0.074 0.000 0.990 111 T CA -0.017 62.052 62.100 -0.053 0.000 0.897 111 T CB 0.148 68.988 68.868 -0.046 0.000 1.111 111 T HN 0.458 nan 8.240 nan 0.000 0.529 112 Q N 2.769 122.510 119.800 -0.098 0.000 2.300 112 Q HA 0.345 4.688 4.340 0.005 0.000 0.280 112 Q C -0.216 175.692 176.000 -0.153 0.000 1.033 112 Q CA 0.327 56.051 55.803 -0.131 0.000 0.903 112 Q CB 0.494 29.141 28.738 -0.152 0.000 1.195 112 Q HN 0.613 nan 8.270 nan 0.000 0.386 113 T N -0.201 114.233 114.554 -0.199 0.000 2.888 113 T HA 0.716 5.069 4.350 0.005 0.000 0.288 113 T C -0.888 173.559 174.700 -0.421 0.000 1.063 113 T CA -0.854 61.086 62.100 -0.268 0.000 1.010 113 T CB 1.747 70.495 68.868 -0.200 0.000 1.214 113 T HN 0.423 nan 8.240 nan 0.000 0.533 114 V N 1.303 120.850 119.914 -0.612 0.000 2.962 114 V HA 0.809 4.932 4.120 0.005 0.000 0.313 114 V C -1.171 174.419 176.094 -0.838 0.000 1.099 114 V CA -0.948 60.805 62.300 -0.912 0.000 0.971 114 V CB 0.649 31.556 31.823 -1.527 0.000 1.028 114 V HN 1.110 nan 8.190 nan 0.000 0.430 115 F N 2.899 122.543 119.950 -0.510 0.000 2.183 115 F HA -0.281 4.249 4.527 0.005 0.000 0.318 115 F C 0.629 176.252 175.800 -0.295 0.000 0.210 115 F CA 0.966 58.701 58.000 -0.441 0.000 0.912 115 F CB -1.057 37.423 39.000 -0.866 0.000 4.135 115 F HN 0.802 nan 8.300 nan 0.000 0.137 116 Y N 1.880 122.187 120.300 0.012 0.000 2.242 116 Y HA -0.153 4.401 4.550 0.005 0.000 0.291 116 Y C 1.865 177.840 175.900 0.123 0.000 1.137 116 Y CA 1.947 60.090 58.100 0.072 0.000 1.181 116 Y CB -0.321 38.232 38.460 0.156 0.000 0.989 116 Y HN 0.442 nan 8.280 nan 0.000 0.527 117 W N 1.046 122.337 121.300 -0.015 0.000 3.256 117 W HA 0.268 4.932 4.660 0.005 0.000 0.269 117 W C -0.466 176.034 176.519 -0.033 0.000 1.310 117 W CA 0.435 57.694 57.345 -0.144 0.000 1.673 117 W CB -1.404 28.069 29.460 0.022 0.000 1.115 117 W HN 0.217 nan 8.180 nan 0.000 0.686 118 E N 0.530 120.624 120.200 -0.177 0.000 2.222 118 E HA -0.132 4.221 4.350 0.005 0.000 0.189 118 E C 0.783 177.323 176.600 -0.101 0.000 1.415 118 E CA 0.538 56.831 56.400 -0.178 0.000 0.689 118 E CB -1.331 28.309 29.700 -0.100 0.000 1.107 118 E HN 0.362 nan 8.360 nan 0.000 0.350 119 G N 1.671 110.331 108.800 -0.233 0.000 2.403 119 G HA2 0.123 4.086 3.960 0.005 0.000 0.259 119 G HA3 0.123 4.086 3.960 0.005 0.000 0.259 119 G C 0.072 174.893 174.900 -0.130 0.000 1.244 119 G CA -0.485 44.623 45.100 0.013 0.000 0.849 119 G HN 0.246 nan 8.290 nan 0.000 0.532 120 N N 0.968 119.706 118.700 0.063 0.000 2.475 120 N HA 0.050 4.793 4.740 0.005 0.000 0.267 120 N C 0.846 176.426 175.510 0.117 0.000 1.169 120 N CA -0.199 52.882 53.050 0.052 0.000 0.947 120 N CB 1.591 40.159 38.487 0.135 0.000 1.061 120 N HN 0.347 nan 8.380 nan 0.000 0.466 121 V N 0.527 120.465 119.914 0.040 0.000 3.043 121 V HA 0.276 4.399 4.120 0.005 0.000 0.357 121 V C 0.533 176.749 176.094 0.203 0.000 1.372 121 V CA -0.458 61.998 62.300 0.259 0.000 1.214 121 V CB -0.576 31.242 31.823 -0.008 0.000 1.224 121 V HN 0.647 nan 8.190 nan 0.000 0.507 122 T N -0.963 113.633 114.554 0.070 0.000 2.945 122 T HA 0.696 5.049 4.350 0.005 0.000 0.286 122 T C -2.748 171.832 174.700 -0.200 0.000 1.025 122 T CA -2.224 59.759 62.100 -0.195 0.000 1.039 122 T CB 2.156 70.924 68.868 -0.167 0.000 1.068 122 T HN 0.247 nan 8.240 nan 0.000 0.497 123 P HA 0.268 nan 4.420 nan 0.000 0.272 123 P C -2.610 174.497 177.300 -0.322 0.000 1.240 123 P CA -1.544 61.373 63.100 -0.305 0.000 0.791 123 P CB -0.604 30.960 31.700 -0.227 0.000 0.978 124 P HA 0.074 nan 4.420 nan 0.000 0.275 124 P C 0.790 177.876 177.300 -0.356 0.000 1.228 124 P CA -0.113 62.747 63.100 -0.400 0.000 0.786 124 P CB 0.900 32.318 31.700 -0.471 0.000 0.927 125 K N 0.817 121.115 120.400 -0.170 0.000 2.026 125 K HA -0.117 4.206 4.320 0.005 0.000 0.208 125 K C 0.469 177.017 176.600 -0.086 0.000 1.048 125 K CA 1.621 57.849 56.287 -0.099 0.000 0.929 125 K CB -0.278 32.202 32.500 -0.034 0.000 0.713 125 K HN 0.553 nan 8.250 nan 0.000 0.439 126 D N -1.077 119.275 120.400 -0.081 0.000 2.462 126 D HA 0.088 4.731 4.640 0.005 0.000 0.245 126 D C 0.425 176.721 176.300 -0.008 0.000 1.122 126 D CA -0.438 53.560 54.000 -0.002 0.000 0.864 126 D CB 0.477 41.309 40.800 0.052 0.000 1.098 126 D HN -0.088 nan 8.370 nan 0.000 0.541 127 Y N 1.647 122.003 120.300 0.094 0.000 2.256 127 Y HA -0.147 4.406 4.550 0.005 0.000 0.288 127 Y C 2.166 178.188 175.900 0.204 0.000 1.155 127 Y CA 0.968 59.155 58.100 0.145 0.000 1.203 127 Y CB 0.350 38.865 38.460 0.092 0.000 0.980 127 Y HN 0.445 nan 8.280 nan 0.000 0.530 128 E N 0.457 120.814 120.200 0.262 0.000 2.072 128 E HA -0.163 4.190 4.350 0.005 0.000 0.191 128 E C 1.944 178.649 176.600 0.176 0.000 0.985 128 E CA 1.043 57.562 56.400 0.198 0.000 0.801 128 E CB -0.103 29.684 29.700 0.145 0.000 0.750 128 E HN 0.488 nan 8.360 nan 0.000 0.452 129 K N -0.025 120.472 120.400 0.161 0.000 2.097 129 K HA -0.146 4.177 4.320 0.005 0.000 0.206 129 K C 2.021 178.700 176.600 0.132 0.000 1.049 129 K CA 1.083 57.456 56.287 0.144 0.000 0.933 129 K CB -0.274 32.293 32.500 0.112 0.000 0.717 129 K HN 0.313 nan 8.250 nan 0.000 0.442 130 W N 1.413 122.693 121.300 -0.033 0.000 2.388 130 W HA -0.125 4.538 4.660 0.005 0.000 0.294 130 W C 1.971 178.509 176.519 0.032 0.000 1.212 130 W CA 1.387 58.710 57.345 -0.035 0.000 1.271 130 W CB -0.255 29.172 29.460 -0.055 0.000 1.126 130 W HN 0.031 nan 8.180 nan 0.000 0.535 131 S N 0.781 116.562 115.700 0.134 0.000 2.383 131 S HA -0.168 4.306 4.470 0.005 0.000 0.227 131 S C 1.304 175.858 174.600 -0.077 0.000 1.026 131 S CA 1.845 60.057 58.200 0.021 0.000 0.981 131 S CB -0.412 62.871 63.200 0.138 0.000 0.818 131 S HN 0.202 nan 8.310 nan 0.000 0.472 132 D N 1.174 121.566 120.400 -0.014 0.000 2.234 132 D HA 0.002 4.645 4.640 0.005 0.000 0.205 132 D C 1.916 178.122 176.300 -0.157 0.000 0.962 132 D CA 0.357 54.343 54.000 -0.022 0.000 0.855 132 D CB -0.340 40.523 40.800 0.106 0.000 0.951 132 D HN 0.362 nan 8.370 nan 0.000 0.500 133 L N 0.754 121.886 121.223 -0.151 0.000 2.005 133 L HA -0.140 4.203 4.340 0.005 0.000 0.207 133 L C 2.234 178.876 176.870 -0.381 0.000 1.072 133 L CA 0.983 55.681 54.840 -0.237 0.000 0.744 133 L CB -0.212 41.766 42.059 -0.136 0.000 0.895 133 L HN -0.128 nan 8.230 nan 0.000 0.433 134 V N 0.595 120.245 119.914 -0.440 0.000 2.332 134 V HA -0.338 3.785 4.120 0.005 0.000 0.248 134 V C 2.544 178.445 176.094 -0.323 0.000 1.055 134 V CA 2.149 64.209 62.300 -0.399 0.000 1.038 134 V CB -0.585 30.966 31.823 -0.453 0.000 0.651 134 V HN 0.478 nan 8.190 nan 0.000 0.450 135 K N -0.005 120.216 120.400 -0.298 0.000 2.103 135 K HA -0.012 4.311 4.320 0.005 0.000 0.204 135 K C 2.315 178.743 176.600 -0.286 0.000 1.052 135 K CA 1.242 57.346 56.287 -0.305 0.000 0.945 135 K CB -0.378 32.020 32.500 -0.170 0.000 0.722 135 K HN 0.464 nan 8.250 nan 0.000 0.443 136 A N 1.158 123.790 122.820 -0.314 0.000 1.902 136 A HA -0.126 4.197 4.320 0.005 0.000 0.217 136 A C 2.374 179.843 177.584 -0.191 0.000 1.181 136 A CA 1.432 53.270 52.037 -0.332 0.000 0.623 136 A CB -0.649 17.735 19.000 -1.026 0.000 0.818 136 A HN 0.061 nan 8.150 nan 0.000 0.443 137 V N 0.099 119.867 119.914 -0.243 0.000 2.307 137 V HA -0.228 3.895 4.120 0.005 0.000 0.245 137 V C 2.562 178.324 176.094 -0.554 0.000 1.045 137 V CA 1.804 63.925 62.300 -0.298 0.000 1.024 137 V CB -0.781 30.883 31.823 -0.264 0.000 0.651 137 V HN 0.561 nan 8.190 nan 0.000 0.449 138 L N -0.773 120.238 121.223 -0.352 0.000 2.012 138 L HA -0.211 4.133 4.340 0.005 0.000 0.210 138 L C 2.708 179.478 176.870 -0.167 0.000 1.073 138 L CA 1.647 56.360 54.840 -0.211 0.000 0.748 138 L CB -0.921 40.941 42.059 -0.328 0.000 0.891 138 L HN 0.419 nan 8.230 nan 0.000 0.431 139 H N -1.816 117.176 119.070 -0.130 0.000 2.421 139 H HA -0.191 4.369 4.556 0.005 0.000 0.298 139 H C 2.180 177.425 175.328 -0.139 0.000 1.087 139 H CA 1.660 57.643 56.048 -0.108 0.000 1.330 139 H CB -0.272 29.429 29.762 -0.103 0.000 1.388 139 H HN 0.437 nan 8.280 nan 0.000 0.526 140 H N 0.020 118.938 119.070 -0.254 0.000 2.395 140 H HA -0.042 4.517 4.556 0.005 0.000 0.299 140 H C 2.109 177.335 175.328 -0.170 0.000 1.070 140 H CA 1.194 56.962 56.048 -0.467 0.000 1.356 140 H CB -0.450 28.503 29.762 -1.347 0.000 1.401 140 H HN 0.202 nan 8.280 nan 0.000 0.524 141 F N -0.199 119.725 119.950 -0.043 0.000 2.102 141 F HA -0.213 4.317 4.527 0.005 0.000 0.298 141 F C 2.098 177.907 175.800 0.015 0.000 1.105 141 F CA 0.169 58.270 58.000 0.168 0.000 1.239 141 F CB -0.039 39.179 39.000 0.363 0.000 0.991 141 F HN 0.213 nan 8.300 nan 0.000 0.474 142 I N -0.337 120.319 120.570 0.144 0.000 2.179 142 I HA -0.288 3.885 4.170 0.005 0.000 0.242 142 I C 2.662 178.750 176.117 -0.048 0.000 1.088 142 I CA 1.366 62.683 61.300 0.029 0.000 1.357 142 I CB -1.693 36.333 38.000 0.043 0.000 1.051 142 I HN 0.109 nan 8.210 nan 0.000 0.409 143 S N 0.660 116.291 115.700 -0.115 0.000 2.359 143 S HA -0.251 4.223 4.470 0.005 0.000 0.224 143 S C 2.302 176.743 174.600 -0.265 0.000 1.035 143 S CA 1.829 59.919 58.200 -0.185 0.000 1.018 143 S CB -0.147 62.916 63.200 -0.228 0.000 0.876 143 S HN 0.451 nan 8.310 nan 0.000 0.448 144 R N -1.302 118.933 120.500 -0.441 0.000 2.093 144 R HA 0.026 4.370 4.340 0.005 0.000 0.224 144 R C 1.345 177.306 176.300 -0.565 0.000 1.101 144 R CA 1.510 57.253 56.100 -0.595 0.000 0.979 144 R CB -0.229 29.513 30.300 -0.930 0.000 0.877 144 R HN 0.598 nan 8.270 nan 0.000 0.441 145 Y N -0.676 119.604 120.300 -0.034 0.000 2.444 145 Y HA 0.405 4.958 4.550 0.005 0.000 0.249 145 Y C 0.604 176.455 175.900 -0.081 0.000 1.134 145 Y CA 0.048 58.131 58.100 -0.027 0.000 1.261 145 Y CB 1.274 39.740 38.460 0.011 0.000 1.143 145 Y HN 0.293 nan 8.280 nan 0.000 0.523 146 G N 0.994 109.799 108.800 0.009 0.000 2.721 146 G HA2 -0.246 3.718 3.960 0.005 0.000 0.686 146 G HA3 -0.246 3.718 3.960 0.005 0.000 0.686 146 G C 0.096 174.957 174.900 -0.064 0.000 1.236 146 G CA -0.252 44.832 45.100 -0.026 0.000 0.786 146 G HN 0.194 nan 8.290 nan 0.000 0.616 147 I N 0.796 121.330 120.570 -0.060 0.000 2.394 147 I HA -0.024 4.149 4.170 0.005 0.000 0.251 147 I C 2.290 178.346 176.117 -0.102 0.000 1.136 147 I CA 2.555 63.808 61.300 -0.077 0.000 1.425 147 I CB -0.250 37.725 38.000 -0.040 0.000 1.079 147 I HN 0.864 nan 8.210 nan 0.000 0.425 148 E N 0.139 120.293 120.200 -0.076 0.000 2.085 148 E HA -0.327 4.027 4.350 0.005 0.000 0.194 148 E C 2.098 178.628 176.600 -0.117 0.000 0.994 148 E CA 1.598 57.956 56.400 -0.070 0.000 0.801 148 E CB -0.162 29.513 29.700 -0.041 0.000 0.743 148 E HN 0.559 nan 8.360 nan 0.000 0.453 149 E N 0.147 120.253 120.200 -0.156 0.000 2.015 149 E HA -0.145 4.208 4.350 0.005 0.000 0.191 149 E C 2.049 178.275 176.600 -0.624 0.000 0.991 149 E CA 1.786 58.042 56.400 -0.241 0.000 0.802 149 E CB -0.464 29.147 29.700 -0.149 0.000 0.759 149 E HN 0.190 nan 8.360 nan 0.000 0.447 150 V N 1.162 120.570 119.914 -0.844 0.000 2.453 150 V HA -0.253 3.870 4.120 0.005 0.000 0.252 150 V C 2.515 178.282 176.094 -0.545 0.000 1.068 150 V CA 1.709 63.271 62.300 -1.230 0.000 1.070 150 V CB -0.592 30.841 31.823 -0.650 0.000 0.664 150 V HN 0.314 nan 8.190 nan 0.000 0.461 151 L N -0.444 120.625 121.223 -0.255 0.000 2.353 151 L HA -0.171 4.173 4.340 0.005 0.000 0.220 151 L C 2.293 179.165 176.870 0.004 0.000 1.133 151 L CA 1.398 56.205 54.840 -0.055 0.000 0.798 151 L CB -0.448 41.591 42.059 -0.032 0.000 0.922 151 L HN 0.361 nan 8.230 nan 0.000 0.445 152 K N -1.326 119.046 120.400 -0.047 0.000 2.426 152 K HA -0.033 4.290 4.320 0.005 0.000 0.193 152 K C -0.395 176.394 176.600 0.315 0.000 1.028 152 K CA 0.055 56.423 56.287 0.134 0.000 1.047 152 K CB 0.141 32.729 32.500 0.147 0.000 0.821 152 K HN 0.107 nan 8.250 nan 0.000 0.513 153 W N 3.927 125.193 121.300 -0.057 0.000 2.332 153 W HA 0.239 4.902 4.660 0.005 0.000 0.306 153 W C -2.360 173.898 176.519 -0.436 0.000 1.149 153 W CA -3.475 53.701 57.345 -0.282 0.000 1.271 153 W CB -0.031 29.150 29.460 -0.464 0.000 1.243 153 W HN -0.120 nan 8.180 nan 0.000 0.459 154 P HA 0.318 nan 4.420 nan 0.000 0.282 154 P C -1.081 176.000 177.300 -0.365 0.000 1.249 154 P CA -0.287 62.589 63.100 -0.374 0.000 0.806 154 P CB 1.114 32.184 31.700 -1.051 0.000 0.984 155 F N 0.439 120.548 119.950 0.264 0.000 2.403 155 F HA 0.338 4.868 4.527 0.005 0.000 0.355 155 F C 0.966 177.073 175.800 0.513 0.000 1.119 155 F CA -0.631 57.575 58.000 0.342 0.000 1.007 155 F CB 1.609 40.780 39.000 0.284 0.000 1.194 155 F HN 0.265 nan 8.300 nan 0.000 0.443 156 E N 4.147 124.783 120.200 0.726 0.000 2.200 156 E HA 0.335 4.689 4.350 0.005 0.000 0.283 156 E C -0.744 176.199 176.600 0.572 0.000 1.015 156 E CA -0.689 56.155 56.400 0.740 0.000 0.819 156 E CB 0.826 30.997 29.700 0.785 0.000 1.081 156 E HN 0.359 nan 8.360 nan 0.000 0.397 157 I N 6.595 127.493 120.570 0.547 0.000 2.308 157 I HA 0.092 4.265 4.170 0.005 0.000 0.293 157 I C 0.601 177.128 176.117 0.684 0.000 1.078 157 I CA 0.152 61.812 61.300 0.600 0.000 1.292 157 I CB -1.291 37.069 38.000 0.600 0.000 1.423 157 I HN 0.781 nan 8.210 nan 0.000 0.493 158 W N 4.752 126.269 121.300 0.362 0.000 3.078 158 W HA -0.301 4.362 4.660 0.005 0.000 0.309 158 W C -0.554 176.077 176.519 0.186 0.000 0.391 158 W CA 0.109 57.623 57.345 0.281 0.000 0.459 158 W CB -0.219 29.365 29.460 0.206 0.000 2.855 158 W HN 0.662 nan 8.180 nan 0.000 0.416 159 N N 0.752 119.505 118.700 0.088 0.000 2.336 159 N HA 0.254 4.997 4.740 0.005 0.000 0.290 159 N C -1.013 174.407 175.510 -0.151 0.000 1.058 159 N CA 0.210 53.238 53.050 -0.037 0.000 0.865 159 N CB 1.020 39.422 38.487 -0.142 0.000 1.581 159 N HN 0.305 nan 8.380 nan 0.000 0.480 160 E N 1.570 121.568 120.200 -0.337 0.000 2.024 160 E HA -0.184 4.169 4.350 0.005 0.000 0.171 160 E C -1.673 174.734 176.600 -0.322 0.000 1.417 160 E CA 0.172 56.306 56.400 -0.443 0.000 0.650 160 E CB -0.536 28.852 29.700 -0.520 0.000 1.044 160 E HN 0.599 nan 8.360 nan 0.000 0.308 161 P HA -0.195 nan 4.420 nan 0.000 0.228 161 P C 0.777 177.747 177.300 -0.549 0.000 1.151 161 P CA 1.115 63.942 63.100 -0.455 0.000 0.770 161 P CB 0.088 31.120 31.700 -1.113 0.000 0.786 162 N N 0.138 118.183 118.700 -1.091 0.000 2.494 162 N HA -0.041 4.702 4.740 0.005 0.000 0.182 162 N C 0.482 175.779 175.510 -0.355 0.000 1.076 162 N CA 0.356 52.705 53.050 -1.168 0.000 0.908 162 N CB -0.536 36.946 38.487 -1.674 0.000 0.967 162 N HN 0.244 nan 8.380 nan 0.000 0.449 163 L N 0.925 122.046 121.223 -0.171 0.000 2.296 163 L HA 0.303 4.646 4.340 0.005 0.000 0.286 163 L C 1.199 178.117 176.870 0.080 0.000 1.023 163 L CA -0.636 54.204 54.840 -0.001 0.000 0.812 163 L CB 1.815 43.924 42.059 0.085 0.000 1.223 163 L HN -0.180 nan 8.230 nan 0.000 0.421 164 K N 1.309 121.729 120.400 0.034 0.000 2.360 164 K HA -0.195 4.129 4.320 0.005 0.000 0.201 164 K C 1.048 177.610 176.600 -0.064 0.000 1.046 164 K CA 1.324 57.611 56.287 0.001 0.000 0.940 164 K CB 0.161 32.646 32.500 -0.026 0.000 0.748 164 K HN 0.562 nan 8.250 nan 0.000 0.465 165 E N -0.565 119.571 120.200 -0.105 0.000 2.170 165 E HA -0.061 4.292 4.350 0.005 0.000 0.191 165 E C 1.066 177.345 176.600 -0.535 0.000 0.981 165 E CA 0.919 57.109 56.400 -0.350 0.000 0.830 165 E CB 0.017 29.434 29.700 -0.472 0.000 0.775 165 E HN 0.253 nan 8.360 nan 0.000 0.470 166 F N -1.517 118.346 119.950 -0.145 0.000 2.717 166 F HA 0.231 4.761 4.527 0.005 0.000 0.295 166 F C 0.449 176.465 175.800 0.360 0.000 1.117 166 F CA 0.069 58.007 58.000 -0.104 0.000 1.361 166 F CB 0.657 39.610 39.000 -0.078 0.000 1.112 166 F HN -0.026 nan 8.300 nan 0.000 0.594 167 W N 2.314 123.720 121.300 0.177 0.000 2.802 167 W HA 0.254 4.917 4.660 0.005 0.000 0.331 167 W C -0.724 175.798 176.519 0.005 0.000 1.021 167 W CA -1.427 55.992 57.345 0.125 0.000 1.259 167 W CB 0.901 30.404 29.460 0.072 0.000 1.323 167 W HN -0.374 nan 8.180 nan 0.000 0.432 168 K N 6.201 126.363 120.400 -0.397 0.000 2.441 168 K HA -0.178 4.146 4.320 0.005 0.000 0.273 168 K C 0.476 176.834 176.600 -0.403 0.000 1.090 168 K CA 1.735 57.769 56.287 -0.421 0.000 1.158 168 K CB 0.268 32.470 32.500 -0.496 0.000 0.847 168 K HN 0.614 nan 8.250 nan 0.000 0.483 169 D N 2.461 122.743 120.400 -0.197 0.000 3.046 169 D HA -0.274 4.369 4.640 0.005 0.000 0.210 169 D C 0.195 176.486 176.300 -0.015 0.000 1.124 169 D CA 1.191 55.124 54.000 -0.112 0.000 0.986 169 D CB -1.465 39.252 40.800 -0.139 0.000 1.118 169 D HN 0.921 nan 8.370 nan 0.000 0.416 170 A N 0.223 123.074 122.820 0.051 0.000 2.783 170 A HA -0.271 4.052 4.320 0.005 0.000 0.292 170 A C 0.334 178.139 177.584 0.370 0.000 1.495 170 A CA 1.311 53.515 52.037 0.277 0.000 0.787 170 A CB -1.255 17.870 19.000 0.209 0.000 1.017 170 A HN 0.379 nan 8.150 nan 0.000 0.516 171 D N 0.197 120.730 120.400 0.221 0.000 2.385 171 D HA 0.126 4.769 4.640 0.005 0.000 0.260 171 D C 1.194 177.677 176.300 0.305 0.000 1.326 171 D CA 0.595 54.692 54.000 0.162 0.000 1.023 171 D CB 0.192 40.969 40.800 -0.038 0.000 1.083 171 D HN 0.695 nan 8.370 nan 0.000 0.517 172 E N 3.330 123.542 120.200 0.020 0.000 2.070 172 E HA -0.241 4.112 4.350 0.005 0.000 0.197 172 E C 1.316 177.419 176.600 -0.828 0.000 1.004 172 E CA 1.189 57.181 56.400 -0.681 0.000 0.805 172 E CB 0.340 29.401 29.700 -1.065 0.000 0.744 172 E HN 0.403 nan 8.360 nan 0.000 0.451 173 K N 0.080 120.213 120.400 -0.445 0.000 2.057 173 K HA -0.133 4.190 4.320 0.005 0.000 0.207 173 K C 2.174 178.679 176.600 -0.158 0.000 1.049 173 K CA 1.027 57.129 56.287 -0.309 0.000 0.931 173 K CB -0.036 32.395 32.500 -0.113 0.000 0.714 173 K HN 0.074 nan 8.250 nan 0.000 0.440 174 E N 0.201 120.411 120.200 0.017 0.000 2.204 174 E HA -0.188 4.166 4.350 0.005 0.000 0.195 174 E C 1.743 178.506 176.600 0.272 0.000 0.990 174 E CA 0.956 57.456 56.400 0.167 0.000 0.821 174 E CB -0.150 29.681 29.700 0.219 0.000 0.750 174 E HN 0.345 nan 8.360 nan 0.000 0.477 175 Y N 0.291 120.652 120.300 0.101 0.000 2.163 175 Y HA -0.145 4.408 4.550 0.005 0.000 0.288 175 Y C 2.050 177.892 175.900 -0.096 0.000 1.136 175 Y CA 1.409 59.347 58.100 -0.270 0.000 1.147 175 Y CB -0.767 37.440 38.460 -0.421 0.000 0.987 175 Y HN -0.034 nan 8.280 nan 0.000 0.509 176 F N 0.692 120.350 119.950 -0.486 0.000 2.161 176 F HA -0.281 4.249 4.527 0.005 0.000 0.300 176 F C 2.597 178.106 175.800 -0.485 0.000 1.089 176 F CA 1.408 58.946 58.000 -0.771 0.000 1.282 176 F CB -0.272 37.861 39.000 -1.445 0.000 1.010 176 F HN 0.060 nan 8.300 nan 0.000 0.485 177 K N 1.239 121.546 120.400 -0.155 0.000 2.025 177 K HA -0.188 4.135 4.320 0.005 0.000 0.207 177 K C 2.143 178.660 176.600 -0.138 0.000 1.049 177 K CA 1.019 57.238 56.287 -0.112 0.000 0.933 177 K CB -0.347 32.023 32.500 -0.217 0.000 0.714 177 K HN 0.287 nan 8.250 nan 0.000 0.438 178 L N 0.530 121.669 121.223 -0.139 0.000 2.012 178 L HA -0.237 4.106 4.340 0.005 0.000 0.210 178 L C 2.382 179.248 176.870 -0.007 0.000 1.073 178 L CA 1.774 56.587 54.840 -0.045 0.000 0.748 178 L CB -0.466 41.458 42.059 -0.226 0.000 0.891 178 L HN 0.346 nan 8.230 nan 0.000 0.431 179 Y N 0.939 121.087 120.300 -0.252 0.000 2.128 179 Y HA -0.354 4.199 4.550 0.005 0.000 0.284 179 Y C 2.779 178.732 175.900 0.088 0.000 1.154 179 Y CA 2.378 60.425 58.100 -0.087 0.000 1.149 179 Y CB -0.261 38.122 38.460 -0.128 0.000 0.976 179 Y HN 0.113 nan 8.280 nan 0.000 0.505 180 K N -0.333 120.182 120.400 0.192 0.000 2.020 180 K HA -0.191 4.132 4.320 0.005 0.000 0.212 180 K C 1.898 178.506 176.600 0.013 0.000 1.050 180 K CA 2.213 58.584 56.287 0.139 0.000 0.929 180 K CB -0.503 32.148 32.500 0.251 0.000 0.714 180 K HN 0.298 nan 8.250 nan 0.000 0.443 181 V N 0.992 120.935 119.914 0.049 0.000 2.343 181 V HA -0.236 3.887 4.120 0.005 0.000 0.247 181 V C 2.278 178.458 176.094 0.143 0.000 1.051 181 V CA 2.314 64.683 62.300 0.116 0.000 1.036 181 V CB -0.691 31.275 31.823 0.238 0.000 0.654 181 V HN 0.475 nan 8.190 nan 0.000 0.451 182 T N 0.300 114.953 114.554 0.165 0.000 2.770 182 T HA -0.061 4.292 4.350 0.005 0.000 0.263 182 T C 2.123 176.778 174.700 -0.075 0.000 1.039 182 T CA 1.473 63.656 62.100 0.137 0.000 1.142 182 T CB -0.435 68.600 68.868 0.278 0.000 0.868 182 T HN 0.552 nan 8.240 nan 0.000 0.435 183 A N 1.718 124.387 122.820 -0.252 0.000 1.908 183 A HA -0.170 4.154 4.320 0.005 0.000 0.218 183 A C 2.206 179.695 177.584 -0.159 0.000 1.181 183 A CA 2.097 53.950 52.037 -0.306 0.000 0.627 183 A CB -0.562 18.116 19.000 -0.537 0.000 0.818 183 A HN 0.492 nan 8.150 nan 0.000 0.445 184 K N -0.474 119.863 120.400 -0.106 0.000 2.097 184 K HA -0.013 4.310 4.320 0.005 0.000 0.205 184 K C 2.089 178.652 176.600 -0.061 0.000 1.050 184 K CA 1.098 57.347 56.287 -0.063 0.000 0.938 184 K CB -0.296 32.186 32.500 -0.030 0.000 0.718 184 K HN 0.368 nan 8.250 nan 0.000 0.442 185 A N 1.180 123.963 122.820 -0.061 0.000 1.898 185 A HA -0.079 4.244 4.320 0.005 0.000 0.216 185 A C 2.030 179.526 177.584 -0.147 0.000 1.181 185 A CA 1.180 53.166 52.037 -0.084 0.000 0.620 185 A CB -0.441 18.509 19.000 -0.083 0.000 0.819 185 A HN 0.309 nan 8.150 nan 0.000 0.442 186 I N -0.484 119.981 120.570 -0.174 0.000 2.163 186 I HA -0.229 3.944 4.170 0.005 0.000 0.240 186 I C 2.324 178.333 176.117 -0.179 0.000 1.081 186 I CA 1.194 62.348 61.300 -0.243 0.000 1.353 186 I CB -0.232 37.598 38.000 -0.283 0.000 1.054 186 I HN 0.124 nan 8.210 nan 0.000 0.407 187 K N 0.920 121.247 120.400 -0.122 0.000 2.103 187 K HA -0.206 4.118 4.320 0.005 0.000 0.207 187 K C 1.886 178.447 176.600 -0.065 0.000 1.048 187 K CA 1.462 57.703 56.287 -0.077 0.000 0.930 187 K CB -0.490 31.976 32.500 -0.057 0.000 0.716 187 K HN 0.455 nan 8.250 nan 0.000 0.444 188 E N 0.377 120.537 120.200 -0.067 0.000 2.085 188 E HA -0.154 4.199 4.350 0.005 0.000 0.194 188 E C 2.052 178.630 176.600 -0.036 0.000 0.994 188 E CA 1.208 57.584 56.400 -0.040 0.000 0.801 188 E CB -0.026 29.655 29.700 -0.032 0.000 0.743 188 E HN -0.012 nan 8.360 nan 0.000 0.453 189 V N 0.897 120.752 119.914 -0.098 0.000 2.295 189 V HA -0.144 3.979 4.120 0.005 0.000 0.246 189 V C 1.067 177.135 176.094 -0.044 0.000 1.049 189 V CA 1.152 63.381 62.300 -0.118 0.000 1.024 189 V CB -0.252 31.358 31.823 -0.355 0.000 0.648 189 V HN 0.284 nan 8.190 nan 0.000 0.447 190 N N -0.876 117.783 118.700 -0.067 0.000 2.600 190 N HA 0.043 4.787 4.740 0.005 0.000 0.272 190 N C 0.320 175.812 175.510 -0.031 0.000 1.095 190 N CA -0.205 52.825 53.050 -0.033 0.000 0.993 190 N CB 1.896 40.366 38.487 -0.028 0.000 1.603 190 N HN 0.323 nan 8.380 nan 0.000 0.526 191 E N 2.277 122.469 120.200 -0.013 0.000 2.401 191 E HA -0.071 4.283 4.350 0.005 0.000 0.199 191 E C 0.033 176.641 176.600 0.014 0.000 1.023 191 E CA 1.034 57.432 56.400 -0.004 0.000 0.859 191 E CB 0.254 29.955 29.700 0.001 0.000 0.780 191 E HN 0.420 nan 8.360 nan 0.000 0.523 192 N N 0.070 118.782 118.700 0.019 0.000 2.325 192 N HA 0.068 4.812 4.740 0.005 0.000 0.182 192 N C 0.117 175.668 175.510 0.067 0.000 1.088 192 N CA 0.077 53.153 53.050 0.042 0.000 0.879 192 N CB 0.320 38.828 38.487 0.035 0.000 0.983 192 N HN 0.167 nan 8.380 nan 0.000 0.471 193 L N 1.794 123.050 121.223 0.054 0.000 2.490 193 L HA 0.029 4.372 4.340 0.005 0.000 0.274 193 L C 0.511 177.480 176.870 0.165 0.000 1.201 193 L CA 0.368 55.274 54.840 0.110 0.000 0.869 193 L CB 0.354 42.410 42.059 -0.006 0.000 1.123 193 L HN -0.204 nan 8.230 nan 0.000 0.484 194 K N 2.838 123.413 120.400 0.292 0.000 2.258 194 K HA 0.467 4.790 4.320 0.005 0.000 0.284 194 K C -0.709 176.155 176.600 0.439 0.000 1.051 194 K CA -0.372 56.119 56.287 0.340 0.000 0.923 194 K CB 1.960 34.675 32.500 0.359 0.000 1.046 194 K HN 0.277 nan 8.250 nan 0.000 0.474 195 V N 1.883 121.953 119.914 0.260 0.000 2.823 195 V HA 0.878 5.001 4.120 0.005 0.000 0.312 195 V C -0.392 175.583 176.094 -0.199 0.000 1.072 195 V CA -0.130 62.266 62.300 0.160 0.000 0.937 195 V CB 1.839 33.696 31.823 0.057 0.000 1.013 195 V HN 0.949 nan 8.190 nan 0.000 0.430 196 G N 2.510 111.077 108.800 -0.389 0.000 2.548 196 G HA2 0.820 4.783 3.960 0.005 0.000 0.301 196 G HA3 0.820 4.783 3.960 0.005 0.000 0.301 196 G C -0.471 174.361 174.900 -0.113 0.000 1.349 196 G CA 0.115 44.772 45.100 -0.739 0.000 0.792 196 G HN 1.607 nan 8.290 nan 0.000 0.481 197 G N -1.540 107.167 108.800 -0.155 0.000 2.364 197 G HA2 0.648 4.612 3.960 0.005 0.000 0.286 197 G HA3 0.648 4.612 3.960 0.005 0.000 0.286 197 G C -2.672 171.989 174.900 -0.398 0.000 1.241 197 G CA 0.367 45.343 45.100 -0.207 0.000 0.887 197 G HN 0.607 nan 8.290 nan 0.000 0.484 198 P HA 0.280 nan 4.420 nan 0.000 0.262 198 P C 0.830 177.930 177.300 -0.333 0.000 1.304 198 P CA 1.222 64.017 63.100 -0.509 0.000 0.859 198 P CB 0.745 32.191 31.700 -0.423 0.000 1.310 199 A N 0.738 123.426 122.820 -0.219 0.000 2.783 199 A HA -0.195 4.128 4.320 0.005 0.000 0.292 199 A C 0.586 177.787 177.584 -0.638 0.000 1.495 199 A CA 0.770 52.602 52.037 -0.342 0.000 0.787 199 A CB -2.750 16.178 19.000 -0.120 0.000 1.017 199 A HN 0.555 nan 8.150 nan 0.000 0.516 200 I N -2.586 117.666 120.570 -0.530 0.000 2.834 200 I HA 0.635 4.808 4.170 0.005 0.000 0.305 200 I C 1.021 176.875 176.117 -0.438 0.000 1.008 200 I CA -0.786 60.188 61.300 -0.543 0.000 1.273 200 I CB 1.039 38.730 38.000 -0.516 0.000 1.432 200 I HN 0.695 nan 8.210 nan 0.000 0.557 201 C N 2.178 121.299 119.300 -0.298 0.000 2.345 201 C HA 0.819 5.283 4.460 0.005 0.000 0.369 201 C C 1.146 176.116 174.990 -0.032 0.000 1.273 201 C CA -0.300 58.676 59.018 -0.070 0.000 2.310 201 C CB 0.137 27.850 27.740 -0.044 0.000 2.219 201 C HN 1.067 nan 8.230 nan 0.000 0.587 202 G N -0.543 108.310 108.800 0.088 0.000 2.750 202 G HA2 0.444 4.408 3.960 0.005 0.000 0.250 202 G HA3 0.444 4.408 3.960 0.005 0.000 0.250 202 G C 1.167 176.108 174.900 0.068 0.000 1.230 202 G CA 0.317 45.480 45.100 0.105 0.000 0.883 202 G HN 2.572 nan 8.290 nan 0.000 0.573 203 G N -1.772 107.087 108.800 0.098 0.000 2.162 203 G HA2 0.159 4.122 3.960 0.005 0.000 0.260 203 G HA3 0.159 4.122 3.960 0.005 0.000 0.260 203 G C 0.606 175.582 174.900 0.127 0.000 0.976 203 G CA 1.078 46.244 45.100 0.109 0.000 0.655 203 G HN 2.072 nan 8.290 nan 0.000 0.533 204 A N -0.250 122.618 122.820 0.080 0.000 2.843 204 A HA 0.567 4.890 4.320 0.005 0.000 0.248 204 A C 0.925 178.515 177.584 0.010 0.000 0.904 204 A CA 0.814 52.897 52.037 0.076 0.000 1.091 204 A CB 0.331 19.230 19.000 -0.169 0.000 1.208 204 A HN 0.109 nan 8.150 nan 0.000 0.476 205 D N -0.168 120.305 120.400 0.122 0.000 2.351 205 D HA -0.165 4.479 4.640 0.005 0.000 0.216 205 D C 1.406 177.805 176.300 0.165 0.000 0.968 205 D CA 1.564 55.633 54.000 0.115 0.000 0.899 205 D CB -0.099 40.771 40.800 0.118 0.000 0.907 205 D HN 0.891 nan 8.370 nan 0.000 0.514 206 Y N -2.080 118.351 120.300 0.217 0.000 2.497 206 Y HA -0.070 4.484 4.550 0.005 0.000 0.292 206 Y C 1.847 177.900 175.900 0.255 0.000 1.137 206 Y CA 0.060 58.278 58.100 0.196 0.000 1.285 206 Y CB -0.891 37.668 38.460 0.166 0.000 0.991 206 Y HN -0.116 nan 8.280 nan 0.000 0.556 207 W N 0.965 121.947 121.300 -0.530 0.000 2.418 207 W HA -0.011 4.653 4.660 0.005 0.000 0.292 207 W C 2.114 178.664 176.519 0.051 0.000 1.213 207 W CA 1.460 58.621 57.345 -0.306 0.000 1.283 207 W CB -0.297 28.912 29.460 -0.419 0.000 1.119 207 W HN 0.094 nan 8.180 nan 0.000 0.542 208 I N -0.140 120.576 120.570 0.244 0.000 2.252 208 I HA -0.252 3.921 4.170 0.005 0.000 0.245 208 I C 2.040 178.287 176.117 0.217 0.000 1.102 208 I CA 1.387 62.827 61.300 0.232 0.000 1.385 208 I CB -0.448 37.613 38.000 0.102 0.000 1.064 208 I HN 0.001 nan 8.210 nan 0.000 0.414 209 E N 0.744 121.047 120.200 0.171 0.000 2.077 209 E HA -0.217 4.136 4.350 0.005 0.000 0.193 209 E C 1.631 178.322 176.600 0.152 0.000 0.989 209 E CA 1.277 57.761 56.400 0.139 0.000 0.800 209 E CB -0.065 29.718 29.700 0.138 0.000 0.746 209 E HN 0.466 nan 8.360 nan 0.000 0.452 210 D N 0.420 120.939 120.400 0.198 0.000 2.117 210 D HA -0.136 4.507 4.640 0.005 0.000 0.198 210 D C 1.691 178.014 176.300 0.038 0.000 0.982 210 D CA 0.618 54.732 54.000 0.189 0.000 0.828 210 D CB -0.390 40.585 40.800 0.291 0.000 0.967 210 D HN 0.066 nan 8.370 nan 0.000 0.464 211 F N 1.798 121.714 119.950 -0.056 0.000 2.065 211 F HA -0.181 4.349 4.527 0.005 0.000 0.298 211 F C 2.097 177.758 175.800 -0.232 0.000 1.112 211 F CA 1.299 59.101 58.000 -0.330 0.000 1.212 211 F CB -0.557 38.452 39.000 0.015 0.000 0.975 211 F HN -0.113 nan 8.300 nan 0.000 0.476 212 L N 0.048 121.134 121.223 -0.229 0.000 2.093 212 L HA -0.238 4.105 4.340 0.005 0.000 0.208 212 L C 2.271 179.158 176.870 0.028 0.000 1.085 212 L CA 1.264 55.975 54.840 -0.214 0.000 0.755 212 L CB -0.871 41.223 42.059 0.058 0.000 0.904 212 L HN 0.181 nan 8.230 nan 0.000 0.435 213 N N -0.112 118.629 118.700 0.068 0.000 2.244 213 N HA -0.196 4.547 4.740 0.005 0.000 0.183 213 N C 1.699 177.240 175.510 0.050 0.000 1.016 213 N CA 1.160 54.302 53.050 0.154 0.000 0.866 213 N CB -0.264 38.311 38.487 0.147 0.000 0.980 213 N HN 0.246 nan 8.380 nan 0.000 0.430 214 F N 1.556 121.341 119.950 -0.276 0.000 2.113 214 F HA -0.136 4.394 4.527 0.005 0.000 0.297 214 F C 2.245 177.871 175.800 -0.290 0.000 1.103 214 F CA 1.017 58.795 58.000 -0.369 0.000 1.248 214 F CB -0.549 37.949 39.000 -0.836 0.000 0.999 214 F HN -0.023 nan 8.300 nan 0.000 0.475 215 C N -0.234 118.771 119.300 -0.492 0.000 2.422 215 C HA -0.160 4.303 4.460 0.005 0.000 0.279 215 C C 2.500 177.391 174.990 -0.166 0.000 1.305 215 C CA 1.060 59.800 59.018 -0.463 0.000 1.757 215 C CB -1.773 25.628 27.740 -0.565 0.000 1.962 215 C HN 0.679 nan 8.230 nan 0.000 0.499 216 Y N 1.943 122.202 120.300 -0.068 0.000 2.130 216 Y HA -0.117 4.436 4.550 0.005 0.000 0.287 216 Y C 2.339 178.085 175.900 -0.257 0.000 1.124 216 Y CA 1.943 59.971 58.100 -0.119 0.000 1.118 216 Y CB -0.505 37.764 38.460 -0.318 0.000 0.994 216 Y HN 0.324 nan 8.280 nan 0.000 0.497 217 E N -0.296 119.720 120.200 -0.307 0.000 2.150 217 E HA -0.156 4.198 4.350 0.005 0.000 0.193 217 E C 1.551 177.923 176.600 -0.380 0.000 0.985 217 E CA 1.290 57.491 56.400 -0.332 0.000 0.814 217 E CB 0.041 29.663 29.700 -0.130 0.000 0.752 217 E HN 0.415 nan 8.360 nan 0.000 0.466 218 E N 0.346 120.247 120.200 -0.498 0.000 2.474 218 E HA 0.055 4.408 4.350 0.005 0.000 0.195 218 E C -0.364 175.999 176.600 -0.395 0.000 1.039 218 E CA -0.071 56.030 56.400 -0.498 0.000 0.881 218 E CB 0.129 29.316 29.700 -0.856 0.000 0.970 218 E HN 0.195 nan 8.360 nan 0.000 0.486 219 N N 0.600 119.076 118.700 -0.373 0.000 2.714 219 N HA -0.150 4.593 4.740 0.005 0.000 0.253 219 N C -0.825 174.569 175.510 -0.194 0.000 1.024 219 N CA 0.485 53.380 53.050 -0.259 0.000 0.726 219 N CB -1.393 36.961 38.487 -0.222 0.000 0.908 219 N HN -0.045 nan 8.380 nan 0.000 0.542 220 V N 1.571 121.355 119.914 -0.217 0.000 2.417 220 V HA 0.401 4.524 4.120 0.005 0.000 0.291 220 V C -1.587 174.467 176.094 -0.067 0.000 1.024 220 V CA -1.367 60.853 62.300 -0.134 0.000 0.861 220 V CB 2.030 33.769 31.823 -0.140 0.000 0.985 220 V HN 0.074 nan 8.190 nan 0.000 0.436 221 P HA 0.227 nan 4.420 nan 0.000 0.268 221 P C -0.988 176.311 177.300 -0.002 0.000 1.205 221 P CA 0.127 63.218 63.100 -0.015 0.000 0.771 221 P CB 1.293 32.991 31.700 -0.003 0.000 0.858 222 V N -0.657 119.182 119.914 -0.125 0.000 2.668 222 V HA 0.383 4.506 4.120 0.005 0.000 0.304 222 V C -0.023 176.020 176.094 -0.086 0.000 1.071 222 V CA -0.566 61.654 62.300 -0.134 0.000 0.894 222 V CB 2.148 33.676 31.823 -0.491 0.000 1.008 222 V HN 0.397 nan 8.190 nan 0.000 0.425 223 D N 2.924 123.333 120.400 0.015 0.000 2.407 223 D HA 0.288 4.931 4.640 0.005 0.000 0.208 223 D C -0.088 176.403 176.300 0.318 0.000 1.083 223 D CA 1.071 55.164 54.000 0.156 0.000 0.844 223 D CB 1.316 42.257 40.800 0.234 0.000 0.967 223 D HN 0.677 nan 8.370 nan 0.000 0.506 224 F N -1.315 118.761 119.950 0.209 0.000 2.744 224 F HA 0.474 5.004 4.527 0.005 0.000 0.311 224 F C -1.934 174.047 175.800 0.301 0.000 1.144 224 F CA -1.371 56.783 58.000 0.256 0.000 0.938 224 F CB 0.762 39.991 39.000 0.381 0.000 1.292 224 F HN -0.375 nan 8.300 nan 0.000 0.444 225 V N 2.386 122.646 119.914 0.577 0.000 2.513 225 V HA 0.785 4.908 4.120 0.005 0.000 0.299 225 V C -0.310 176.206 176.094 0.704 0.000 1.035 225 V CA -0.072 62.498 62.300 0.449 0.000 0.889 225 V CB 1.597 33.526 31.823 0.176 0.000 0.988 225 V HN 1.097 nan 8.190 nan 0.000 0.440 226 S N 5.455 121.471 115.700 0.526 0.000 2.600 226 S HA 0.944 5.417 4.470 0.005 0.000 0.300 226 S C -0.739 174.020 174.600 0.265 0.000 1.087 226 S CA -0.825 57.666 58.200 0.485 0.000 0.965 226 S CB 2.730 66.227 63.200 0.494 0.000 1.089 226 S HN 0.871 nan 8.310 nan 0.000 0.496 227 R N 0.328 120.945 120.500 0.195 0.000 2.728 227 R HA 0.346 4.689 4.340 0.005 0.000 0.274 227 R C -1.756 174.597 176.300 0.088 0.000 1.032 227 R CA -0.584 55.542 56.100 0.044 0.000 0.866 227 R CB 1.108 31.568 30.300 0.266 0.000 1.263 227 R HN 1.005 nan 8.270 nan 0.000 0.475 228 H N -0.437 118.662 119.070 0.048 0.000 2.710 228 H HA 0.814 5.373 4.556 0.005 0.000 0.361 228 H C -0.939 174.456 175.328 0.113 0.000 1.175 228 H CA -0.986 55.084 56.048 0.036 0.000 1.206 228 H CB 2.248 32.029 29.762 0.033 0.000 1.750 228 H HN 0.647 nan 8.280 nan 0.000 0.553 229 A N 1.880 124.807 122.820 0.177 0.000 2.459 229 A HA 0.584 4.907 4.320 0.005 0.000 0.296 229 A C -1.988 175.524 177.584 -0.120 0.000 1.039 229 A CA -0.471 51.672 52.037 0.177 0.000 0.698 229 A CB 0.786 19.989 19.000 0.339 0.000 1.261 229 A HN 0.597 nan 8.150 nan 0.000 0.405 230 Y N 0.008 120.467 120.300 0.264 0.000 2.562 230 Y HA 0.535 5.088 4.550 0.005 0.000 0.345 230 Y C 1.057 177.100 175.900 0.238 0.000 1.045 230 Y CA 0.006 58.270 58.100 0.274 0.000 1.028 230 Y CB 2.867 41.542 38.460 0.360 0.000 1.297 230 Y HN 0.682 nan 8.280 nan 0.000 0.463 231 T N -3.001 111.758 114.554 0.341 0.000 3.252 231 T HA 0.192 4.545 4.350 0.005 0.000 0.286 231 T C -0.192 174.583 174.700 0.124 0.000 1.013 231 T CA -0.368 61.867 62.100 0.226 0.000 0.914 231 T CB -0.418 68.600 68.868 0.250 0.000 1.131 231 T HN 0.451 nan 8.240 nan 0.000 0.529 232 S N 0.798 116.574 115.700 0.128 0.000 2.480 232 S HA 0.570 5.043 4.470 0.005 0.000 0.286 232 S C -0.106 174.497 174.600 0.006 0.000 1.180 232 S CA -0.920 57.257 58.200 -0.038 0.000 1.075 232 S CB 1.621 64.668 63.200 -0.255 0.000 0.996 232 S HN 0.339 nan 8.310 nan 0.000 0.487 233 K N 1.186 121.575 120.400 -0.018 0.000 2.118 233 K HA 0.194 4.517 4.320 0.005 0.000 0.240 233 K C 0.396 177.017 176.600 0.035 0.000 1.035 233 K CA -0.573 55.734 56.287 0.034 0.000 0.899 233 K CB 0.238 32.741 32.500 0.004 0.000 1.085 233 K HN 0.667 nan 8.250 nan 0.000 0.498 234 Q N 0.019 119.871 119.800 0.087 0.000 2.349 234 Q HA 0.177 4.521 4.340 0.005 0.000 0.287 234 Q C -0.324 175.691 176.000 0.025 0.000 1.044 234 Q CA 0.722 56.587 55.803 0.103 0.000 0.918 234 Q CB 0.826 29.623 28.738 0.099 0.000 1.242 234 Q HN 0.662 nan 8.270 nan 0.000 0.405 235 G N 1.824 110.626 108.800 0.003 0.000 2.949 235 G HA2 0.537 4.500 3.960 0.005 0.000 0.285 235 G HA3 0.537 4.500 3.960 0.005 0.000 0.285 235 G C -1.537 173.339 174.900 -0.040 0.000 1.395 235 G CA -0.599 44.467 45.100 -0.057 0.000 0.901 235 G HN 0.519 nan 8.290 nan 0.000 0.519 236 E N -0.651 119.517 120.200 -0.053 0.000 2.216 236 E HA 0.490 4.843 4.350 0.005 0.000 0.260 236 E C -1.548 175.051 176.600 -0.002 0.000 0.880 236 E CA -0.706 55.700 56.400 0.010 0.000 0.765 236 E CB 0.842 30.569 29.700 0.044 0.000 1.174 236 E HN 0.363 nan 8.360 nan 0.000 0.417 237 Y N 1.916 122.246 120.300 0.050 0.000 2.480 237 Y HA 0.205 4.759 4.550 0.005 0.000 0.338 237 Y C 1.399 177.323 175.900 0.039 0.000 1.220 237 Y CA 0.633 58.758 58.100 0.041 0.000 1.430 237 Y CB 0.982 39.472 38.460 0.050 0.000 1.311 237 Y HN 0.529 nan 8.280 nan 0.000 0.575 238 T N -0.383 114.316 114.554 0.242 0.000 2.938 238 T HA 0.360 4.713 4.350 0.005 0.000 0.285 238 T C -2.060 172.724 174.700 0.140 0.000 1.028 238 T CA -2.151 60.030 62.100 0.135 0.000 1.005 238 T CB 1.727 70.653 68.868 0.096 0.000 1.157 238 T HN 0.411 nan 8.240 nan 0.000 0.550 239 P HA 0.101 nan 4.420 nan 0.000 0.242 239 P C 0.503 177.941 177.300 0.231 0.000 1.197 239 P CA 0.863 63.999 63.100 0.061 0.000 0.765 239 P CB -0.125 31.558 31.700 -0.029 0.000 0.936 240 H N -1.523 117.601 119.070 0.091 0.000 2.735 240 H HA 0.182 4.741 4.556 0.005 0.000 0.250 240 H C 0.712 176.093 175.328 0.090 0.000 0.948 240 H CA -0.326 55.771 56.048 0.081 0.000 1.137 240 H CB 0.657 30.468 29.762 0.081 0.000 1.440 240 H HN 0.024 nan 8.280 nan 0.000 0.444 241 L N -1.250 120.103 121.223 0.217 0.000 2.630 241 L HA 0.575 4.918 4.340 0.005 0.000 0.249 241 L C -1.329 175.520 176.870 -0.036 0.000 1.130 241 L CA -1.224 53.656 54.840 0.067 0.000 0.987 241 L CB 1.924 43.933 42.059 -0.083 0.000 1.575 241 L HN -0.032 nan 8.230 nan 0.000 0.386 242 I N -0.974 119.393 120.570 -0.338 0.000 2.842 242 I HA 0.577 4.750 4.170 0.005 0.000 0.297 242 I C -1.909 173.857 176.117 -0.584 0.000 1.380 242 I CA -0.308 60.727 61.300 -0.442 0.000 1.018 242 I CB 2.350 39.880 38.000 -0.783 0.000 1.311 242 I HN 0.642 nan 8.210 nan 0.000 0.439 243 Y N 4.787 124.972 120.300 -0.193 0.000 2.393 243 Y HA 0.639 5.192 4.550 0.005 0.000 0.341 243 Y C -0.556 175.225 175.900 -0.198 0.000 0.988 243 Y CA -0.485 57.507 58.100 -0.179 0.000 1.078 243 Y CB 2.063 40.452 38.460 -0.119 0.000 1.203 243 Y HN 0.399 nan 8.280 nan 0.000 0.453 244 Q N 1.407 121.166 119.800 -0.068 0.000 2.315 244 Q HA 0.231 4.574 4.340 0.005 0.000 0.273 244 Q C -1.347 174.591 176.000 -0.103 0.000 1.053 244 Q CA -1.040 54.692 55.803 -0.118 0.000 0.817 244 Q CB 3.026 31.623 28.738 -0.235 0.000 1.326 244 Q HN 0.622 nan 8.270 nan 0.000 0.423 245 E N 2.436 122.586 120.200 -0.083 0.000 2.324 245 E HA 0.133 4.486 4.350 0.005 0.000 0.271 245 E C -0.935 175.613 176.600 -0.086 0.000 1.028 245 E CA -0.322 56.026 56.400 -0.087 0.000 0.890 245 E CB 0.551 30.211 29.700 -0.067 0.000 1.004 245 E HN 0.358 nan 8.360 nan 0.000 0.431 246 I N 5.457 125.974 120.570 -0.089 0.000 2.342 246 I HA 0.144 4.317 4.170 0.005 0.000 0.291 246 I C 0.480 176.589 176.117 -0.014 0.000 1.010 246 I CA 0.137 61.398 61.300 -0.066 0.000 1.308 246 I CB 1.080 39.020 38.000 -0.100 0.000 1.400 246 I HN 0.568 nan 8.210 nan 0.000 0.488 247 M N 8.001 127.584 119.600 -0.028 0.000 2.228 247 M HA 0.320 4.803 4.480 0.005 0.000 0.326 247 M C -2.012 174.362 176.300 0.124 0.000 1.122 247 M CA -1.496 53.737 55.300 -0.112 0.000 1.161 247 M CB 0.309 32.657 32.600 -0.419 0.000 1.437 247 M HN 0.310 nan 8.290 nan 0.000 0.465 248 P HA -0.042 nan 4.420 nan 0.000 0.267 248 P C 0.173 177.647 177.300 0.290 0.000 1.201 248 P CA 0.152 63.440 63.100 0.312 0.000 0.775 248 P CB 0.277 32.130 31.700 0.255 0.000 0.854 249 S N 0.425 116.121 115.700 -0.007 0.000 2.465 249 S HA -0.172 4.301 4.470 0.005 0.000 0.241 249 S C 1.550 176.107 174.600 -0.071 0.000 1.000 249 S CA 0.824 58.877 58.200 -0.245 0.000 0.964 249 S CB -0.737 62.069 63.200 -0.656 0.000 0.763 249 S HN 0.398 nan 8.310 nan 0.000 0.512 250 E N 0.944 121.180 120.200 0.059 0.000 2.118 250 E HA -0.119 4.234 4.350 0.005 0.000 0.195 250 E C 1.554 178.175 176.600 0.034 0.000 0.992 250 E CA 1.201 57.628 56.400 0.045 0.000 0.804 250 E CB -0.413 29.351 29.700 0.106 0.000 0.741 250 E HN 0.762 nan 8.360 nan 0.000 0.458 251 Y N 0.035 120.310 120.300 -0.042 0.000 2.293 251 Y HA -0.084 4.469 4.550 0.005 0.000 0.291 251 Y C 2.392 178.234 175.900 -0.098 0.000 1.137 251 Y CA 1.032 59.114 58.100 -0.031 0.000 1.202 251 Y CB -0.433 38.051 38.460 0.041 0.000 0.990 251 Y HN 0.051 nan 8.280 nan 0.000 0.537 252 M N -0.871 118.723 119.600 -0.011 0.000 2.193 252 M HA -0.125 4.358 4.480 0.005 0.000 0.265 252 M C 1.747 177.636 176.300 -0.686 0.000 1.071 252 M CA 1.542 56.674 55.300 -0.280 0.000 1.140 252 M CB -0.204 32.212 32.600 -0.307 0.000 1.369 252 M HN 0.262 nan 8.290 nan 0.000 0.423 253 L N 0.456 121.318 121.223 -0.602 0.000 2.131 253 L HA -0.233 4.110 4.340 0.005 0.000 0.210 253 L C 2.021 178.581 176.870 -0.516 0.000 1.092 253 L CA 0.818 55.267 54.840 -0.651 0.000 0.759 253 L CB -0.981 40.859 42.059 -0.365 0.000 0.903 253 L HN 0.384 nan 8.230 nan 0.000 0.435 254 N N 0.064 118.561 118.700 -0.339 0.000 2.216 254 N HA -0.158 4.585 4.740 0.005 0.000 0.183 254 N C 1.734 177.155 175.510 -0.148 0.000 1.017 254 N CA 1.067 53.962 53.050 -0.258 0.000 0.861 254 N CB -0.042 38.312 38.487 -0.222 0.000 0.986 254 N HN 0.412 nan 8.380 nan 0.000 0.428 255 E N -0.337 119.815 120.200 -0.079 0.000 2.106 255 E HA -0.100 4.253 4.350 0.005 0.000 0.192 255 E C 1.396 178.137 176.600 0.234 0.000 0.984 255 E CA 0.582 57.029 56.400 0.079 0.000 0.806 255 E CB -0.057 29.724 29.700 0.135 0.000 0.750 255 E HN 0.199 nan 8.360 nan 0.000 0.458 256 F N 1.427 121.332 119.950 -0.075 0.000 2.051 256 F HA -0.164 4.366 4.527 0.005 0.000 0.296 256 F C 2.399 178.192 175.800 -0.011 0.000 1.122 256 F CA 1.228 59.217 58.000 -0.018 0.000 1.201 256 F CB -0.933 37.971 39.000 -0.159 0.000 0.978 256 F HN -0.089 nan 8.300 nan 0.000 0.472 257 K N -0.344 120.002 120.400 -0.091 0.000 2.152 257 K HA -0.169 4.154 4.320 0.005 0.000 0.206 257 K C 1.862 178.459 176.600 -0.004 0.000 1.048 257 K CA 1.929 58.111 56.287 -0.175 0.000 0.933 257 K CB -0.179 32.018 32.500 -0.505 0.000 0.721 257 K HN 0.211 nan 8.250 nan 0.000 0.447 258 T N 0.049 114.607 114.554 0.007 0.000 2.732 258 T HA -0.076 4.277 4.350 0.005 0.000 0.261 258 T C 1.782 176.505 174.700 0.038 0.000 1.040 258 T CA 1.331 63.445 62.100 0.023 0.000 1.145 258 T CB -0.087 68.796 68.868 0.024 0.000 0.866 258 T HN -0.004 nan 8.240 nan 0.000 0.427 259 V N 1.673 121.629 119.914 0.070 0.000 2.626 259 V HA -0.071 4.052 4.120 0.005 0.000 0.252 259 V C 2.728 178.729 176.094 -0.156 0.000 1.067 259 V CA 1.133 63.411 62.300 -0.037 0.000 1.081 259 V CB -0.587 31.223 31.823 -0.022 0.000 0.686 259 V HN 0.225 nan 8.190 nan 0.000 0.468 260 R N 0.495 121.001 120.500 0.010 0.000 2.081 260 R HA -0.169 4.174 4.340 0.005 0.000 0.235 260 R C 2.263 178.561 176.300 -0.004 0.000 1.131 260 R CA 1.787 57.906 56.100 0.033 0.000 0.960 260 R CB -0.457 29.971 30.300 0.213 0.000 0.856 260 R HN 0.561 nan 8.270 nan 0.000 0.436 261 E N 0.470 120.680 120.200 0.016 0.000 2.077 261 E HA -0.081 4.272 4.350 0.005 0.000 0.193 261 E C 2.044 178.631 176.600 -0.021 0.000 0.989 261 E CA 1.213 57.617 56.400 0.007 0.000 0.800 261 E CB -0.292 29.417 29.700 0.014 0.000 0.746 261 E HN 0.350 nan 8.360 nan 0.000 0.452 262 I N 0.253 120.802 120.570 -0.036 0.000 2.264 262 I HA -0.285 3.888 4.170 0.005 0.000 0.248 262 I C 2.156 178.242 176.117 -0.052 0.000 1.111 262 I CA 1.096 62.373 61.300 -0.038 0.000 1.382 262 I CB -0.303 37.676 38.000 -0.034 0.000 1.060 262 I HN 0.181 nan 8.210 nan 0.000 0.418 263 I N 0.474 120.992 120.570 -0.086 0.000 2.315 263 I HA -0.243 3.930 4.170 0.005 0.000 0.248 263 I C 2.276 178.381 176.117 -0.021 0.000 1.117 263 I CA 1.299 62.561 61.300 -0.063 0.000 1.404 263 I CB -0.331 37.596 38.000 -0.122 0.000 1.071 263 I HN 0.153 nan 8.210 nan 0.000 0.419 264 K N 0.525 120.911 120.400 -0.023 0.000 2.366 264 K HA -0.000 4.323 4.320 0.005 0.000 0.198 264 K C 1.062 177.638 176.600 -0.041 0.000 1.044 264 K CA 0.574 56.852 56.287 -0.014 0.000 0.973 264 K CB -0.024 32.477 32.500 0.002 0.000 0.767 264 K HN 0.322 nan 8.250 nan 0.000 0.475 265 N N 0.936 119.603 118.700 -0.055 0.000 2.280 265 N HA -0.022 4.721 4.740 0.005 0.000 0.192 265 N C 0.421 175.842 175.510 -0.148 0.000 1.109 265 N CA 0.132 53.130 53.050 -0.087 0.000 0.855 265 N CB 0.637 39.084 38.487 -0.067 0.000 0.974 265 N HN 0.125 nan 8.380 nan 0.000 0.482 266 S N -0.579 115.044 115.700 -0.127 0.000 2.719 266 S HA 0.237 4.710 4.470 0.005 0.000 0.285 266 S C 1.012 175.449 174.600 -0.273 0.000 1.137 266 S CA -0.435 57.657 58.200 -0.180 0.000 1.012 266 S CB 0.812 64.004 63.200 -0.014 0.000 1.134 266 S HN 0.146 nan 8.310 nan 0.000 0.544 267 H N -0.480 118.451 119.070 -0.232 0.000 2.546 267 H HA 0.168 4.728 4.556 0.005 0.000 0.277 267 H C -0.587 174.339 175.328 -0.671 0.000 1.004 267 H CA 0.798 56.505 56.048 -0.569 0.000 1.231 267 H CB -0.209 28.991 29.762 -0.936 0.000 1.382 267 H HN 0.533 nan 8.280 nan 0.000 0.580 268 F N 1.123 121.074 119.950 0.001 0.000 2.584 268 F HA 0.246 4.776 4.527 0.005 0.000 0.328 268 F C -1.624 174.173 175.800 -0.005 0.000 1.407 268 F CA -2.115 55.893 58.000 0.014 0.000 1.145 268 F CB 1.333 40.345 39.000 0.020 0.000 1.440 268 F HN -0.082 nan 8.300 nan 0.000 0.580 269 P HA -0.164 nan 4.420 nan 0.000 0.219 269 P C 0.278 177.617 177.300 0.066 0.000 1.146 269 P CA 1.451 64.578 63.100 0.044 0.000 0.808 269 P CB 0.412 32.110 31.700 -0.004 0.000 0.779 270 N N -0.435 118.322 118.700 0.094 0.000 2.238 270 N HA 0.152 4.895 4.740 0.005 0.000 0.222 270 N C 0.470 176.045 175.510 0.109 0.000 1.133 270 N CA -0.147 52.955 53.050 0.087 0.000 0.854 270 N CB 0.266 38.798 38.487 0.075 0.000 1.041 270 N HN 0.255 nan 8.380 nan 0.000 0.510 271 L N 2.922 124.226 121.223 0.135 0.000 2.499 271 L HA 0.136 4.479 4.340 0.005 0.000 0.273 271 L C -1.689 175.263 176.870 0.136 0.000 1.195 271 L CA -1.059 53.871 54.840 0.150 0.000 0.882 271 L CB 0.123 42.271 42.059 0.148 0.000 1.133 271 L HN -0.159 nan 8.230 nan 0.000 0.483 272 P HA 0.031 nan 4.420 nan 0.000 0.272 272 P C -0.990 176.349 177.300 0.066 0.000 1.223 272 P CA -0.123 62.998 63.100 0.035 0.000 0.784 272 P CB 0.701 32.400 31.700 -0.002 0.000 0.923 273 F N 3.233 123.004 119.950 -0.299 0.000 2.460 273 F HA 0.349 4.880 4.527 0.005 0.000 0.341 273 F C -0.637 174.913 175.800 -0.417 0.000 1.130 273 F CA -1.069 56.793 58.000 -0.230 0.000 0.962 273 F CB 0.688 39.625 39.000 -0.106 0.000 1.171 273 F HN 0.283 nan 8.300 nan 0.000 0.436 274 H N 7.085 126.170 119.070 0.025 0.000 2.466 274 H HA 0.422 4.981 4.556 0.005 0.000 0.338 274 H C -0.322 174.798 175.328 -0.347 0.000 1.091 274 H CA -0.726 55.184 56.048 -0.230 0.000 1.207 274 H CB 2.390 32.101 29.762 -0.085 0.000 1.466 274 H HN 0.381 nan 8.280 nan 0.000 0.493 275 I N 3.898 124.270 120.570 -0.330 0.000 2.276 275 I HA -0.027 4.146 4.170 0.005 0.000 0.290 275 I C 1.551 177.647 176.117 -0.036 0.000 1.109 275 I CA -0.118 61.040 61.300 -0.236 0.000 1.229 275 I CB 0.134 37.895 38.000 -0.399 0.000 1.452 275 I HN 0.607 nan 8.210 nan 0.000 0.497 276 T N 1.728 116.275 114.554 -0.012 0.000 3.163 276 T HA 0.023 4.377 4.350 0.005 0.000 0.260 276 T C 0.491 175.094 174.700 -0.161 0.000 1.156 276 T CA 0.178 62.176 62.100 -0.171 0.000 1.072 276 T CB -0.130 68.603 68.868 -0.226 0.000 0.937 276 T HN 0.709 nan 8.240 nan 0.000 0.528 277 E N -0.407 119.729 120.200 -0.106 0.000 2.748 277 E HA 0.414 4.767 4.350 0.005 0.000 0.320 277 E C -1.681 174.777 176.600 -0.238 0.000 0.996 277 E CA -1.182 55.028 56.400 -0.317 0.000 0.835 277 E CB 0.869 29.995 29.700 -0.956 0.000 1.265 277 E HN 0.448 nan 8.360 nan 0.000 0.420 278 Y N 2.385 122.428 120.300 -0.428 0.000 2.641 278 Y HA 0.748 5.301 4.550 0.005 0.000 0.333 278 Y C -1.305 174.269 175.900 -0.543 0.000 1.174 278 Y CA -0.523 57.208 58.100 -0.615 0.000 1.057 278 Y CB 1.624 40.000 38.460 -0.140 0.000 1.322 278 Y HN 0.868 nan 8.280 nan 0.000 0.457 279 N N -1.096 117.282 118.700 -0.538 0.000 3.405 279 N HA 0.208 4.951 4.740 0.005 0.000 0.292 279 N C -0.140 175.480 175.510 0.182 0.000 1.456 279 N CA -0.059 52.849 53.050 -0.236 0.000 0.861 279 N CB 0.944 39.298 38.487 -0.220 0.000 1.643 279 N HN 0.909 nan 8.380 nan 0.000 0.474 280 T N -1.400 113.326 114.554 0.287 0.000 2.684 280 T HA 0.082 4.436 4.350 0.005 0.000 0.253 280 T C 1.105 175.964 174.700 0.266 0.000 1.057 280 T CA 0.788 62.990 62.100 0.172 0.000 1.162 280 T CB -0.548 68.290 68.868 -0.050 0.000 0.868 280 T HN 0.307 nan 8.240 nan 0.000 0.409 281 S N 0.905 116.755 115.700 0.251 0.000 2.616 281 S HA 0.374 4.847 4.470 0.005 0.000 0.277 281 S C 0.284 175.159 174.600 0.458 0.000 1.234 281 S CA -0.944 57.294 58.200 0.063 0.000 1.028 281 S CB 0.561 63.577 63.200 -0.306 0.000 0.988 281 S HN 0.557 nan 8.310 nan 0.000 0.522 282 Y N 1.967 122.393 120.300 0.210 0.000 2.468 282 Y HA 0.492 5.045 4.550 0.005 0.000 0.268 282 Y C 0.681 176.844 175.900 0.439 0.000 1.177 282 Y CA -0.833 57.184 58.100 -0.139 0.000 1.265 282 Y CB -0.807 37.090 38.460 -0.937 0.000 1.103 282 Y HN 0.413 nan 8.280 nan 0.000 0.522 283 S N 3.061 118.985 115.700 0.374 0.000 2.489 283 S HA 0.380 4.853 4.470 0.005 0.000 0.291 283 S C -1.919 172.444 174.600 -0.394 0.000 1.151 283 S CA -1.806 56.520 58.200 0.210 0.000 1.082 283 S CB 1.316 64.507 63.200 -0.015 0.000 1.019 283 S HN 0.145 nan 8.310 nan 0.000 0.492 284 P HA 0.128 nan 4.420 nan 0.000 0.253 284 P C -0.258 176.876 177.300 -0.277 0.000 1.260 284 P CA 0.314 62.909 63.100 -0.843 0.000 0.800 284 P CB 0.002 31.546 31.700 -0.259 0.000 1.162 285 Q N -0.407 119.325 119.800 -0.113 0.000 2.106 285 Q HA 0.179 4.522 4.340 0.005 0.000 0.273 285 Q C -0.172 175.731 176.000 -0.163 0.000 0.853 285 Q CA -0.262 55.528 55.803 -0.022 0.000 1.118 285 Q CB 0.460 29.278 28.738 0.134 0.000 1.240 285 Q HN 0.002 nan 8.270 nan 0.000 0.445 286 N N 1.349 119.886 118.700 -0.273 0.000 2.469 286 N HA 0.196 4.940 4.740 0.005 0.000 0.253 286 N C -2.189 173.060 175.510 -0.435 0.000 0.970 286 N CA -2.072 50.719 53.050 -0.432 0.000 0.940 286 N CB 1.635 39.811 38.487 -0.519 0.000 1.128 286 N HN -0.127 nan 8.380 nan 0.000 0.503 287 P HA -0.223 nan 4.420 nan 0.000 0.218 287 P C 1.520 178.587 177.300 -0.389 0.000 1.152 287 P CA 0.833 63.741 63.100 -0.319 0.000 0.857 287 P CB 0.402 32.001 31.700 -0.169 0.000 0.787 288 V N -0.371 119.332 119.914 -0.352 0.000 2.527 288 V HA -0.307 3.816 4.120 0.005 0.000 0.255 288 V C 2.054 178.012 176.094 -0.225 0.000 1.081 288 V CA 2.078 64.211 62.300 -0.278 0.000 1.092 288 V CB -1.121 30.582 31.823 -0.201 0.000 0.673 288 V HN 0.241 nan 8.190 nan 0.000 0.470 289 H N 0.072 119.034 119.070 -0.181 0.000 2.456 289 H HA -0.052 4.507 4.556 0.005 0.000 0.296 289 H C 1.770 177.006 175.328 -0.154 0.000 1.079 289 H CA 1.649 57.625 56.048 -0.121 0.000 1.322 289 H CB -0.199 29.479 29.762 -0.140 0.000 1.388 289 H HN 0.592 nan 8.280 nan 0.000 0.538 290 D N 0.793 121.081 120.400 -0.187 0.000 2.339 290 D HA -0.009 4.634 4.640 0.005 0.000 0.217 290 D C 1.014 177.074 176.300 -0.400 0.000 1.050 290 D CA 0.230 54.080 54.000 -0.250 0.000 0.856 290 D CB 0.292 40.901 40.800 -0.318 0.000 0.922 290 D HN 0.381 nan 8.370 nan 0.000 0.518 291 T N -2.304 111.996 114.554 -0.424 0.000 2.927 291 T HA 0.327 4.680 4.350 0.005 0.000 0.281 291 T C -2.100 172.610 174.700 0.016 0.000 0.998 291 T CA -1.796 60.107 62.100 -0.329 0.000 1.019 291 T CB 2.452 71.053 68.868 -0.444 0.000 1.061 291 T HN -0.361 nan 8.240 nan 0.000 0.518 292 P HA 0.042 nan 4.420 nan 0.000 0.221 292 P C 1.144 178.560 177.300 0.194 0.000 1.150 292 P CA 0.295 63.510 63.100 0.191 0.000 0.800 292 P CB -0.120 31.726 31.700 0.244 0.000 0.787 293 F N 0.889 120.899 119.950 0.099 0.000 2.102 293 F HA -0.191 4.339 4.527 0.005 0.000 0.298 293 F C 1.966 177.846 175.800 0.134 0.000 1.105 293 F CA 1.546 59.616 58.000 0.117 0.000 1.239 293 F CB -1.048 37.989 39.000 0.062 0.000 0.991 293 F HN -0.128 nan 8.300 nan 0.000 0.474 294 N N 0.547 119.167 118.700 -0.133 0.000 2.104 294 N HA -0.216 4.528 4.740 0.005 0.000 0.190 294 N C 1.951 177.422 175.510 -0.065 0.000 1.024 294 N CA 1.407 54.361 53.050 -0.159 0.000 0.853 294 N CB -0.261 38.258 38.487 0.052 0.000 1.008 294 N HN 0.452 nan 8.380 nan 0.000 0.424 295 A N 0.650 123.467 122.820 -0.005 0.000 1.930 295 A HA 0.087 4.410 4.320 0.005 0.000 0.217 295 A C 2.314 179.890 177.584 -0.014 0.000 1.175 295 A CA 1.558 53.603 52.037 0.014 0.000 0.627 295 A CB -0.610 18.422 19.000 0.054 0.000 0.815 295 A HN 0.438 nan 8.150 nan 0.000 0.443 296 A N -1.701 121.128 122.820 0.014 0.000 1.929 296 A HA -0.016 4.307 4.320 0.005 0.000 0.216 296 A C 2.094 179.659 177.584 -0.031 0.000 1.176 296 A CA 1.440 53.532 52.037 0.092 0.000 0.628 296 A CB -0.691 18.437 19.000 0.214 0.000 0.816 296 A HN 0.668 nan 8.150 nan 0.000 0.444 297 Y N 0.046 120.165 120.300 -0.302 0.000 2.133 297 Y HA -0.161 4.392 4.550 0.005 0.000 0.287 297 Y C 1.931 177.680 175.900 -0.251 0.000 1.134 297 Y CA 1.837 59.745 58.100 -0.319 0.000 1.133 297 Y CB -0.227 37.872 38.460 -0.602 0.000 0.987 297 Y HN 0.218 nan 8.280 nan 0.000 0.502 298 I N 0.962 121.546 120.570 0.024 0.000 2.423 298 I HA -0.299 3.875 4.170 0.005 0.000 0.254 298 I C 2.578 178.475 176.117 -0.367 0.000 1.151 298 I CA 1.353 62.644 61.300 -0.014 0.000 1.421 298 I CB -1.282 36.802 38.000 0.140 0.000 1.079 298 I HN 0.376 nan 8.210 nan 0.000 0.431 299 A N 0.206 122.697 122.820 -0.549 0.000 1.903 299 A HA -0.322 4.001 4.320 0.005 0.000 0.219 299 A C 2.569 179.426 177.584 -1.212 0.000 1.191 299 A CA 2.301 53.785 52.037 -0.922 0.000 0.638 299 A CB -0.720 17.600 19.000 -1.133 0.000 0.823 299 A HN 0.413 nan 8.150 nan 0.000 0.451 300 R N -0.451 119.367 120.500 -1.137 0.000 2.075 300 R HA -0.056 4.287 4.340 0.005 0.000 0.232 300 R C 2.009 178.099 176.300 -0.351 0.000 1.126 300 R CA 1.613 57.356 56.100 -0.596 0.000 0.963 300 R CB -0.383 29.782 30.300 -0.224 0.000 0.858 300 R HN 0.594 nan 8.270 nan 0.000 0.435 301 I N 0.955 121.312 120.570 -0.355 0.000 2.286 301 I HA -0.295 3.878 4.170 0.005 0.000 0.248 301 I C 2.033 178.070 176.117 -0.132 0.000 1.115 301 I CA 1.111 62.261 61.300 -0.250 0.000 1.392 301 I CB -0.171 37.725 38.000 -0.172 0.000 1.065 301 I HN 0.244 nan 8.210 nan 0.000 0.418 302 L N -0.399 120.667 121.223 -0.263 0.000 2.291 302 L HA -0.138 4.206 4.340 0.005 0.000 0.214 302 L C 2.635 179.405 176.870 -0.168 0.000 1.120 302 L CA 0.920 55.562 54.840 -0.331 0.000 0.799 302 L CB -0.482 40.715 42.059 -1.437 0.000 0.925 302 L HN 0.255 nan 8.230 nan 0.000 0.446 303 S N -0.142 115.478 115.700 -0.132 0.000 2.377 303 S HA -0.107 4.366 4.470 0.005 0.000 0.223 303 S C 1.684 176.450 174.600 0.275 0.000 1.030 303 S CA 1.134 59.460 58.200 0.211 0.000 0.970 303 S CB 0.190 63.488 63.200 0.163 0.000 0.830 303 S HN 0.475 nan 8.310 nan 0.000 0.473 304 E N -0.616 119.653 120.200 0.114 0.000 2.434 304 E HA 0.214 4.567 4.350 0.005 0.000 0.207 304 E C 2.025 178.638 176.600 0.021 0.000 0.929 304 E CA 0.331 56.783 56.400 0.087 0.000 1.001 304 E CB -0.177 29.579 29.700 0.093 0.000 1.016 304 E HN 0.537 nan 8.360 nan 0.000 0.502 305 G N 1.420 110.145 108.800 -0.124 0.000 2.505 305 G HA2 -0.305 3.658 3.960 0.005 0.000 0.220 305 G HA3 -0.305 3.658 3.960 0.005 0.000 0.220 305 G C 1.515 176.206 174.900 -0.349 0.000 1.145 305 G CA 0.983 45.842 45.100 -0.403 0.000 0.761 305 G HN 0.379 nan 8.290 nan 0.000 0.571 306 G N 0.145 108.873 108.800 -0.119 0.000 2.586 306 G HA2 -0.045 3.919 3.960 0.005 0.000 0.215 306 G HA3 -0.045 3.919 3.960 0.005 0.000 0.215 306 G C 1.279 176.122 174.900 -0.095 0.000 1.128 306 G CA 1.016 46.147 45.100 0.051 0.000 0.774 306 G HN 0.351 nan 8.290 nan 0.000 0.543 307 D N -0.276 119.974 120.400 -0.249 0.000 2.224 307 D HA -0.025 4.618 4.640 0.005 0.000 0.205 307 D C 1.443 177.423 176.300 -0.533 0.000 0.965 307 D CA 0.817 54.531 54.000 -0.478 0.000 0.852 307 D CB -0.028 40.275 40.800 -0.828 0.000 0.947 307 D HN 0.576 nan 8.370 nan 0.000 0.494 308 Y N -0.223 120.079 120.300 0.003 0.000 2.462 308 Y HA 0.161 4.715 4.550 0.005 0.000 0.253 308 Y C 1.035 176.917 175.900 -0.029 0.000 1.095 308 Y CA -0.464 57.654 58.100 0.029 0.000 1.283 308 Y CB 0.499 39.025 38.460 0.111 0.000 1.138 308 Y HN -0.227 nan 8.280 nan 0.000 0.522 309 V N -3.512 116.367 119.914 -0.057 0.000 3.126 309 V HA 0.435 4.558 4.120 0.005 0.000 0.314 309 V C 0.122 176.116 176.094 -0.166 0.000 1.138 309 V CA -0.837 61.315 62.300 -0.248 0.000 1.034 309 V CB 2.246 33.640 31.823 -0.715 0.000 1.075 309 V HN -0.009 nan 8.190 nan 0.000 0.442 310 D N 0.795 121.045 120.400 -0.250 0.000 2.305 310 D HA 0.146 4.790 4.640 0.005 0.000 0.206 310 D C 0.752 176.940 176.300 -0.186 0.000 0.974 310 D CA 1.591 55.443 54.000 -0.246 0.000 0.871 310 D CB 0.938 41.489 40.800 -0.414 0.000 0.947 310 D HN 0.890 nan 8.370 nan 0.000 0.516 311 S N -0.123 115.534 115.700 -0.073 0.000 2.595 311 S HA 0.517 4.990 4.470 0.005 0.000 0.270 311 S C -1.809 172.932 174.600 0.235 0.000 1.145 311 S CA -1.029 57.239 58.200 0.114 0.000 0.825 311 S CB 1.012 64.296 63.200 0.140 0.000 1.107 311 S HN 0.026 nan 8.310 nan 0.000 0.461 312 F N -0.681 119.260 119.950 -0.016 0.000 2.991 312 F HA 0.712 5.242 4.527 0.005 0.000 0.355 312 F C -0.404 175.595 175.800 0.332 0.000 1.262 312 F CA -1.074 56.917 58.000 -0.015 0.000 1.127 312 F CB 0.954 39.794 39.000 -0.266 0.000 1.447 312 F HN 0.622 nan 8.300 nan 0.000 0.584 313 S N 3.493 119.352 115.700 0.265 0.000 2.448 313 S HA 0.298 4.771 4.470 0.005 0.000 0.279 313 S C -0.734 173.948 174.600 0.136 0.000 1.195 313 S CA -0.259 58.020 58.200 0.131 0.000 1.051 313 S CB 0.025 63.173 63.200 -0.085 0.000 0.948 313 S HN 0.607 nan 8.310 nan 0.000 0.493 314 Y N 6.415 126.648 120.300 -0.112 0.000 2.569 314 Y HA 0.214 4.767 4.550 0.006 0.000 0.332 314 Y C -0.123 175.572 175.900 -0.341 0.000 1.120 314 Y CA -0.138 57.673 58.100 -0.481 0.000 1.416 314 Y CB 0.367 38.632 38.460 -0.324 0.000 1.210 314 Y HN 0.738 nan 8.280 nan 0.000 0.528 315 W N 9.746 130.432 121.300 -1.024 0.000 2.283 315 W HA 0.348 5.011 4.660 0.005 0.000 0.317 315 W C -1.036 174.942 176.519 -0.903 0.000 1.042 315 W CA -0.297 56.571 57.345 -0.795 0.000 1.348 315 W CB 1.142 30.141 29.460 -0.767 0.000 1.216 315 W HN 0.773 nan 8.180 nan 0.000 0.404 316 T N 1.436 115.638 114.554 -0.587 0.000 2.693 316 T HA 0.396 4.749 4.350 0.005 0.000 0.278 316 T C 0.505 175.082 174.700 -0.205 0.000 0.994 316 T CA -0.567 61.222 62.100 -0.518 0.000 1.033 316 T CB 1.197 69.587 68.868 -0.796 0.000 1.342 316 T HN 0.339 nan 8.240 nan 0.000 0.538 317 F N -0.117 119.599 119.950 -0.390 0.000 2.569 317 F HA 0.559 5.089 4.527 0.005 0.000 0.295 317 F C 0.592 176.225 175.800 -0.278 0.000 1.115 317 F CA 0.018 57.811 58.000 -0.345 0.000 1.450 317 F CB -0.037 38.706 39.000 -0.430 0.000 1.107 317 F HN 0.645 nan 8.300 nan 0.000 0.563 318 S N -0.571 114.382 115.700 -1.246 0.000 2.618 318 S HA 0.306 4.780 4.470 0.005 0.000 0.277 318 S C -0.277 173.944 174.600 -0.630 0.000 1.138 318 S CA -0.653 56.898 58.200 -1.080 0.000 0.844 318 S CB 1.334 63.492 63.200 -1.736 0.000 1.127 318 S HN 0.108 nan 8.310 nan 0.000 0.474 319 D N 1.082 121.229 120.400 -0.421 0.000 2.349 319 D HA 0.123 4.766 4.640 0.005 0.000 0.224 319 D C 0.288 176.524 176.300 -0.107 0.000 1.029 319 D CA 0.432 54.297 54.000 -0.225 0.000 0.879 319 D CB 0.045 40.754 40.800 -0.151 0.000 0.906 319 D HN 0.314 nan 8.370 nan 0.000 0.528 320 V N 2.362 122.161 119.914 -0.191 0.000 2.415 320 V HA 0.015 4.138 4.120 0.005 0.000 0.252 320 V C -0.095 176.050 176.094 0.085 0.000 1.043 320 V CA 0.457 62.722 62.300 -0.059 0.000 1.149 320 V CB -1.081 30.721 31.823 -0.035 0.000 1.143 320 V HN -0.066 nan 8.190 nan 0.000 0.478 321 F N 2.604 122.483 119.950 -0.120 0.000 2.685 321 F HA 0.530 5.060 4.527 0.005 0.000 0.315 321 F C 0.706 176.476 175.800 -0.049 0.000 1.126 321 F CA -0.744 57.207 58.000 -0.081 0.000 0.950 321 F CB 2.513 41.481 39.000 -0.053 0.000 1.360 321 F HN 0.340 nan 8.300 nan 0.000 0.469 322 E N 0.079 120.162 120.200 -0.196 0.000 2.671 322 E HA 0.018 4.371 4.350 0.005 0.000 0.204 322 E C 0.760 177.494 176.600 0.224 0.000 0.940 322 E CA 0.133 56.539 56.400 0.011 0.000 1.328 322 E CB 0.593 30.335 29.700 0.071 0.000 1.214 322 E HN 0.715 nan 8.360 nan 0.000 0.624 323 E N 1.138 121.367 120.200 0.048 0.000 2.233 323 E HA -0.170 4.183 4.350 0.005 0.000 0.199 323 E C 0.815 177.543 176.600 0.214 0.000 1.004 323 E CA 0.988 57.400 56.400 0.020 0.000 0.819 323 E CB 0.037 29.529 29.700 -0.347 0.000 0.738 323 E HN 0.044 nan 8.360 nan 0.000 0.478 324 R N 1.070 121.683 120.500 0.188 0.000 2.834 324 R HA 0.109 4.452 4.340 0.005 0.000 0.362 324 R C -0.919 175.333 176.300 -0.079 0.000 1.147 324 R CA -0.252 55.906 56.100 0.096 0.000 1.125 324 R CB 0.372 30.730 30.300 0.098 0.000 1.361 324 R HN 0.013 nan 8.270 nan 0.000 0.598 325 D N -0.284 119.927 120.400 -0.315 0.000 9.948 325 D HA -0.184 4.459 4.640 0.005 0.000 0.354 325 D C -0.428 175.579 176.300 -0.488 0.000 2.964 325 D CA 0.625 54.101 54.000 -0.873 0.000 2.324 325 D CB 0.365 40.841 40.800 -0.540 0.000 1.175 325 D HN -0.070 nan 8.370 nan 0.000 1.063 326 V N 2.315 121.951 119.914 -0.464 0.000 2.585 326 V HA 0.217 4.340 4.120 0.005 0.000 0.296 326 V C -1.465 174.485 176.094 -0.239 0.000 1.035 326 V CA -0.611 61.538 62.300 -0.253 0.000 1.084 326 V CB 0.671 32.392 31.823 -0.169 0.000 0.953 326 V HN 0.400 nan 8.190 nan 0.000 0.483 327 P HA 0.146 nan 4.420 nan 0.000 0.266 327 P C 0.083 177.219 177.300 -0.272 0.000 1.193 327 P CA 0.123 62.921 63.100 -0.504 0.000 0.770 327 P CB 0.382 31.609 31.700 -0.789 0.000 0.836 328 R N 0.399 120.753 120.500 -0.244 0.000 2.509 328 R HA 0.280 4.623 4.340 0.005 0.000 0.300 328 R C -0.141 176.079 176.300 -0.133 0.000 0.985 328 R CA 0.009 56.054 56.100 -0.092 0.000 1.092 328 R CB 0.256 30.479 30.300 -0.128 0.000 1.237 328 R HN 0.603 nan 8.270 nan 0.000 0.546 329 S N -2.152 113.483 115.700 -0.108 0.000 2.578 329 S HA 0.041 4.514 4.470 0.005 0.000 0.272 329 S C 0.110 174.675 174.600 -0.060 0.000 1.145 329 S CA -0.982 57.169 58.200 -0.082 0.000 0.835 329 S CB 1.538 64.785 63.200 0.079 0.000 1.104 329 S HN -0.079 nan 8.310 nan 0.000 0.458 330 Q N 0.426 120.144 119.800 -0.137 0.000 2.217 330 Q HA 0.099 4.443 4.340 0.005 0.000 0.209 330 Q C -0.727 174.721 176.000 -0.920 0.000 0.988 330 Q CA 1.921 57.465 55.803 -0.432 0.000 0.878 330 Q CB -0.282 28.249 28.738 -0.345 0.000 0.909 330 Q HN 0.663 nan 8.270 nan 0.000 0.424 331 F N -0.027 119.486 119.950 -0.728 0.000 2.536 331 F HA 0.311 4.841 4.527 0.005 0.000 0.322 331 F C 0.338 175.859 175.800 -0.465 0.000 1.144 331 F CA -0.704 56.803 58.000 -0.821 0.000 0.924 331 F CB 1.782 40.001 39.000 -1.302 0.000 1.181 331 F HN 0.187 nan 8.300 nan 0.000 0.438 332 H N 0.884 119.861 119.070 -0.155 0.000 3.297 332 H HA 0.331 4.891 4.556 0.005 0.000 0.254 332 H C 1.005 176.263 175.328 -0.117 0.000 1.192 332 H CA 0.028 56.019 56.048 -0.096 0.000 1.058 332 H CB 0.721 30.414 29.762 -0.115 0.000 1.777 332 H HN 0.831 nan 8.280 nan 0.000 0.696 333 G N 1.082 109.664 108.800 -0.363 0.000 2.137 333 G HA2 -0.244 3.719 3.960 0.005 0.000 0.237 333 G HA3 -0.244 3.719 3.960 0.005 0.000 0.237 333 G C 0.702 175.458 174.900 -0.240 0.000 1.002 333 G CA 0.145 45.089 45.100 -0.260 0.000 0.702 333 G HN 0.856 nan 8.290 nan 0.000 0.515 334 G N -1.187 107.301 108.800 -0.521 0.000 2.664 334 G HA2 0.427 4.390 3.960 0.005 0.000 0.242 334 G HA3 0.427 4.390 3.960 0.005 0.000 0.242 334 G C 0.808 175.395 174.900 -0.522 0.000 1.225 334 G CA -0.120 44.706 45.100 -0.456 0.000 0.849 334 G HN 0.248 nan 8.290 nan 0.000 0.581 335 F N 0.928 120.520 119.950 -0.595 0.000 2.456 335 F HA 0.116 4.646 4.527 0.005 0.000 0.298 335 F C 2.424 177.896 175.800 -0.546 0.000 1.104 335 F CA 0.143 57.664 58.000 -0.797 0.000 1.435 335 F CB -0.118 38.378 39.000 -0.840 0.000 1.078 335 F HN 0.518 nan 8.300 nan 0.000 0.546 336 G N 0.889 109.502 108.800 -0.312 0.000 2.287 336 G HA2 -0.031 3.932 3.960 0.005 0.000 0.235 336 G HA3 -0.031 3.932 3.960 0.005 0.000 0.235 336 G C 0.875 175.690 174.900 -0.141 0.000 1.258 336 G CA -0.318 44.612 45.100 -0.283 0.000 0.884 336 G HN 0.294 nan 8.290 nan 0.000 0.518 337 L N 1.689 122.839 121.223 -0.123 0.000 2.156 337 L HA 0.028 4.371 4.340 0.005 0.000 0.208 337 L C 0.676 177.492 176.870 -0.091 0.000 1.095 337 L CA 0.618 55.397 54.840 -0.102 0.000 0.770 337 L CB -0.094 41.872 42.059 -0.154 0.000 0.914 337 L HN 0.252 nan 8.230 nan 0.000 0.439 338 V N 0.067 119.874 119.914 -0.179 0.000 2.444 338 V HA 0.514 4.638 4.120 0.005 0.000 0.294 338 V C 0.316 176.247 176.094 -0.272 0.000 1.022 338 V CA -0.927 61.237 62.300 -0.228 0.000 0.850 338 V CB 1.332 33.027 31.823 -0.212 0.000 0.992 338 V HN 0.140 nan 8.190 nan 0.000 0.426 339 A N 5.148 127.805 122.820 -0.273 0.000 2.346 339 A HA 0.671 4.994 4.320 0.005 0.000 0.252 339 A C 0.218 177.596 177.584 -0.343 0.000 1.089 339 A CA -0.449 51.361 52.037 -0.378 0.000 0.797 339 A CB 0.173 18.800 19.000 -0.622 0.000 1.047 339 A HN 0.840 nan 8.150 nan 0.000 0.494 340 L N 0.931 121.963 121.223 -0.319 0.000 2.536 340 L HA -0.088 4.256 4.340 0.005 0.000 0.294 340 L C 0.701 177.427 176.870 -0.240 0.000 1.257 340 L CA 0.451 55.149 54.840 -0.238 0.000 0.850 340 L CB -0.161 41.789 42.059 -0.181 0.000 1.105 340 L HN 0.896 nan 8.230 nan 0.000 0.517 341 N N 1.798 120.387 118.700 -0.184 0.000 2.829 341 N HA -0.227 4.516 4.740 0.005 0.000 0.250 341 N C 0.060 175.438 175.510 -0.220 0.000 1.090 341 N CA 1.055 54.004 53.050 -0.168 0.000 0.781 341 N CB -0.811 37.591 38.487 -0.143 0.000 1.124 341 N HN 0.788 nan 8.380 nan 0.000 0.559 342 M N -1.130 118.313 119.600 -0.262 0.000 2.253 342 M HA -0.249 4.234 4.480 0.005 0.000 0.195 342 M C -0.721 175.348 176.300 -0.386 0.000 0.512 342 M CA 1.105 56.177 55.300 -0.380 0.000 0.442 342 M CB -1.312 30.962 32.600 -0.542 0.000 1.189 342 M HN 0.164 nan 8.290 nan 0.000 0.923 343 I N 2.804 123.210 120.570 -0.274 0.000 2.337 343 I HA 0.302 4.475 4.170 0.005 0.000 0.285 343 I C -1.557 174.468 176.117 -0.153 0.000 1.041 343 I CA -1.885 59.310 61.300 -0.175 0.000 1.199 343 I CB 1.177 39.103 38.000 -0.123 0.000 1.370 343 I HN -0.020 nan 8.210 nan 0.000 0.470 344 P HA 0.091 nan 4.420 nan 0.000 0.267 344 P C -0.811 176.503 177.300 0.024 0.000 1.205 344 P CA -0.104 62.824 63.100 -0.287 0.000 0.765 344 P CB 0.836 32.103 31.700 -0.721 0.000 0.828 345 K N 4.848 125.277 120.400 0.049 0.000 2.090 345 K HA 0.225 4.548 4.320 0.005 0.000 0.250 345 K C -1.234 175.488 176.600 0.205 0.000 1.004 345 K CA -1.831 54.549 56.287 0.156 0.000 0.919 345 K CB 0.209 32.773 32.500 0.107 0.000 1.045 345 K HN 0.279 nan 8.250 nan 0.000 0.471 346 P HA -0.221 nan 4.420 nan 0.000 0.216 346 P C 0.926 178.319 177.300 0.155 0.000 1.154 346 P CA 1.656 64.900 63.100 0.240 0.000 0.865 346 P CB -0.074 31.732 31.700 0.178 0.000 0.789 347 T N -0.278 114.334 114.554 0.097 0.000 2.778 347 T HA -0.196 4.157 4.350 0.005 0.000 0.269 347 T C 1.446 176.173 174.700 0.044 0.000 1.050 347 T CA 1.254 63.381 62.100 0.045 0.000 1.137 347 T CB -1.039 67.830 68.868 0.002 0.000 0.860 347 T HN 0.070 nan 8.240 nan 0.000 0.468 348 F N 1.095 120.948 119.950 -0.162 0.000 2.095 348 F HA -0.186 4.344 4.527 0.005 0.000 0.298 348 F C 1.888 177.501 175.800 -0.312 0.000 1.104 348 F CA 1.182 59.011 58.000 -0.285 0.000 1.232 348 F CB -0.603 38.145 39.000 -0.420 0.000 0.987 348 F HN 0.211 nan 8.300 nan 0.000 0.475 349 Y N 0.082 120.308 120.300 -0.123 0.000 2.421 349 Y HA -0.178 4.375 4.550 0.006 0.000 0.292 349 Y C 2.552 177.992 175.900 -0.767 0.000 1.136 349 Y CA 1.447 59.235 58.100 -0.520 0.000 1.255 349 Y CB -0.906 37.250 38.460 -0.507 0.000 0.991 349 Y HN 0.037 nan 8.280 nan 0.000 0.552 350 T N -0.052 114.327 114.554 -0.291 0.000 2.777 350 T HA -0.168 4.185 4.350 0.005 0.000 0.266 350 T C 1.481 176.109 174.700 -0.121 0.000 1.040 350 T CA 1.414 63.399 62.100 -0.191 0.000 1.141 350 T CB -0.511 68.272 68.868 -0.142 0.000 0.868 350 T HN 0.165 nan 8.240 nan 0.000 0.444 351 F N 1.524 121.311 119.950 -0.270 0.000 2.146 351 F HA 0.028 4.558 4.527 0.005 0.000 0.298 351 F C 2.386 178.083 175.800 -0.171 0.000 1.096 351 F CA 0.998 58.878 58.000 -0.200 0.000 1.275 351 F CB -0.390 38.517 39.000 -0.154 0.000 1.008 351 F HN -0.012 nan 8.300 nan 0.000 0.480 352 K N 0.506 120.785 120.400 -0.202 0.000 2.074 352 K HA -0.188 4.135 4.320 0.005 0.000 0.209 352 K C 2.024 178.716 176.600 0.154 0.000 1.048 352 K CA 1.726 57.909 56.287 -0.174 0.000 0.926 352 K CB -0.926 31.355 32.500 -0.365 0.000 0.713 352 K HN 0.314 nan 8.250 nan 0.000 0.444 353 F N -0.965 118.970 119.950 -0.025 0.000 2.134 353 F HA -0.160 4.370 4.527 0.006 0.000 0.299 353 F C 1.715 177.408 175.800 -0.179 0.000 1.097 353 F CA 0.255 58.206 58.000 -0.080 0.000 1.264 353 F CB -0.248 38.698 39.000 -0.089 0.000 1.001 353 F HN -0.029 nan 8.300 nan 0.000 0.479 354 F N 0.601 120.439 119.950 -0.187 0.000 2.494 354 F HA -0.163 4.367 4.527 0.006 0.000 0.298 354 F C 1.975 177.683 175.800 -0.154 0.000 1.106 354 F CA 0.828 58.545 58.000 -0.472 0.000 1.452 354 F CB -0.804 37.405 39.000 -1.319 0.000 1.085 354 F HN -0.015 nan 8.300 nan 0.000 0.569 355 N N -0.075 118.747 118.700 0.202 0.000 2.520 355 N HA -0.065 4.679 4.740 0.005 0.000 0.185 355 N C 1.842 177.457 175.510 0.174 0.000 1.068 355 N CA 0.918 54.152 53.050 0.307 0.000 0.911 355 N CB -0.021 38.584 38.487 0.197 0.000 0.961 355 N HN 0.276 nan 8.380 nan 0.000 0.446 356 A N 0.051 122.915 122.820 0.073 0.000 2.195 356 A HA 0.146 4.469 4.320 0.005 0.000 0.210 356 A C 0.890 178.477 177.584 0.006 0.000 1.165 356 A CA 0.024 52.070 52.037 0.015 0.000 0.806 356 A CB 0.114 19.077 19.000 -0.061 0.000 0.847 356 A HN 0.043 nan 8.150 nan 0.000 0.482 357 M N 0.361 119.967 119.600 0.011 0.000 2.248 357 M HA 0.324 4.807 4.480 0.005 0.000 0.337 357 M C 0.835 177.233 176.300 0.164 0.000 1.121 357 M CA -0.223 55.089 55.300 0.019 0.000 1.155 357 M CB -0.098 32.475 32.600 -0.046 0.000 1.514 357 M HN 0.221 nan 8.290 nan 0.000 0.452 358 G N 1.688 110.567 108.800 0.132 0.000 2.613 358 G HA2 0.447 4.410 3.960 0.005 0.000 0.303 358 G HA3 0.447 4.410 3.960 0.005 0.000 0.303 358 G C 0.314 175.359 174.900 0.242 0.000 1.312 358 G CA -0.397 44.798 45.100 0.160 0.000 1.036 358 G HN 0.765 nan 8.290 nan 0.000 0.513 359 E N -0.491 119.824 120.200 0.191 0.000 2.170 359 E HA 0.001 4.354 4.350 0.005 0.000 0.191 359 E C 0.329 177.037 176.600 0.181 0.000 0.981 359 E CA 0.343 56.863 56.400 0.200 0.000 0.830 359 E CB 0.278 30.056 29.700 0.130 0.000 0.775 359 E HN 0.481 nan 8.360 nan 0.000 0.470 360 E N 1.566 121.844 120.200 0.129 0.000 2.159 360 E HA 0.058 4.411 4.350 0.005 0.000 0.272 360 E C -0.576 176.077 176.600 0.088 0.000 1.138 360 E CA -0.065 56.395 56.400 0.099 0.000 0.915 360 E CB 0.403 30.147 29.700 0.073 0.000 1.028 360 E HN 0.114 nan 8.360 nan 0.000 0.423 361 M N 6.023 125.680 119.600 0.096 0.000 2.261 361 M HA 0.127 4.611 4.480 0.005 0.000 0.349 361 M C 0.085 176.399 176.300 0.023 0.000 1.305 361 M CA -0.215 55.122 55.300 0.061 0.000 1.240 361 M CB 0.254 32.912 32.600 0.096 0.000 1.394 361 M HN 0.595 nan 8.290 nan 0.000 0.438 362 L N 4.656 125.886 121.223 0.012 0.000 2.109 362 L HA 0.037 4.380 4.340 0.005 0.000 0.207 362 L C 0.123 177.033 176.870 0.067 0.000 1.086 362 L CA 0.792 55.634 54.840 0.004 0.000 0.760 362 L CB -0.210 41.842 42.059 -0.011 0.000 0.910 362 L HN 0.655 nan 8.230 nan 0.000 0.437 363 Y N -0.575 119.682 120.300 -0.072 0.000 2.592 363 Y HA 0.576 5.130 4.550 0.006 0.000 0.334 363 Y C -0.972 174.902 175.900 -0.044 0.000 1.136 363 Y CA -1.458 56.605 58.100 -0.061 0.000 1.042 363 Y CB 1.304 39.726 38.460 -0.063 0.000 1.325 363 Y HN -0.134 nan 8.280 nan 0.000 0.457 364 R N 3.800 123.700 120.500 -1.001 0.000 2.579 364 R HA 0.459 4.802 4.340 0.005 0.000 0.260 364 R C -2.318 173.547 176.300 -0.725 0.000 1.103 364 R CA -0.403 55.309 56.100 -0.648 0.000 0.942 364 R CB 1.493 31.646 30.300 -0.243 0.000 1.251 364 R HN 0.897 nan 8.270 nan 0.000 0.450 365 D N 0.708 120.865 120.400 -0.405 0.000 2.664 365 D HA 0.101 4.744 4.640 0.005 0.000 0.292 365 D C 0.018 176.273 176.300 -0.075 0.000 1.214 365 D CA -0.720 53.161 54.000 -0.197 0.000 0.932 365 D CB 0.688 41.444 40.800 -0.074 0.000 1.420 365 D HN 0.506 nan 8.370 nan 0.000 0.471 366 E N -1.349 118.824 120.200 -0.046 0.000 2.455 366 E HA -0.169 4.184 4.350 0.005 0.000 0.202 366 E C 0.205 176.580 176.600 -0.375 0.000 1.045 366 E CA 0.897 57.227 56.400 -0.117 0.000 0.872 366 E CB -0.116 29.508 29.700 -0.128 0.000 0.792 366 E HN 0.369 nan 8.360 nan 0.000 0.542 367 H N -1.652 117.270 119.070 -0.247 0.000 3.007 367 H HA 0.317 4.876 4.556 0.005 0.000 0.251 367 H C -0.366 174.091 175.328 -1.452 0.000 1.188 367 H CA -0.025 55.463 56.048 -0.934 0.000 1.017 367 H CB 0.659 30.178 29.762 -0.404 0.000 1.805 367 H HN 0.076 nan 8.280 nan 0.000 0.659 368 M N 1.127 120.182 119.600 -0.909 0.000 2.426 368 M HA 0.362 4.845 4.480 0.005 0.000 0.289 368 M C -2.338 173.858 176.300 -0.174 0.000 1.168 368 M CA -0.543 54.414 55.300 -0.572 0.000 0.933 368 M CB 2.804 35.356 32.600 -0.079 0.000 1.750 368 M HN 0.051 nan 8.290 nan 0.000 0.494 369 L N 4.662 125.862 121.223 -0.039 0.000 2.386 369 L HA 0.884 5.227 4.340 0.005 0.000 0.271 369 L C -1.830 174.992 176.870 -0.080 0.000 0.993 369 L CA -0.789 54.029 54.840 -0.037 0.000 0.819 369 L CB 2.249 44.264 42.059 -0.074 0.000 1.294 369 L HN 0.647 nan 8.230 nan 0.000 0.414 370 V N 2.819 122.700 119.914 -0.055 0.000 2.524 370 V HA 0.534 4.657 4.120 0.005 0.000 0.297 370 V C -0.062 175.995 176.094 -0.062 0.000 1.035 370 V CA -0.361 61.913 62.300 -0.043 0.000 0.867 370 V CB 2.040 33.892 31.823 0.049 0.000 1.004 370 V HN 0.900 nan 8.190 nan 0.000 0.426 371 T N 2.216 116.716 114.554 -0.090 0.000 2.907 371 T HA 0.815 5.169 4.350 0.005 0.000 0.290 371 T C -0.691 173.995 174.700 -0.023 0.000 1.066 371 T CA -0.965 61.107 62.100 -0.047 0.000 1.012 371 T CB 2.587 71.425 68.868 -0.049 0.000 1.184 371 T HN 0.603 nan 8.240 nan 0.000 0.522 372 R N 0.254 120.762 120.500 0.014 0.000 2.561 372 R HA 0.640 4.983 4.340 0.005 0.000 0.297 372 R C -0.639 175.693 176.300 0.052 0.000 0.969 372 R CA -0.789 55.326 56.100 0.025 0.000 0.879 372 R CB 1.324 31.636 30.300 0.019 0.000 1.178 372 R HN 0.642 nan 8.270 nan 0.000 0.445 373 R N 1.227 121.762 120.500 0.057 0.000 2.574 373 R HA 0.179 4.522 4.340 0.005 0.000 0.266 373 R C 0.732 177.071 176.300 0.066 0.000 1.157 373 R CA -0.455 55.684 56.100 0.066 0.000 1.187 373 R CB 0.273 30.610 30.300 0.060 0.000 1.179 373 R HN 0.619 nan 8.270 nan 0.000 0.600 374 D N 1.001 121.438 120.400 0.062 0.000 2.106 374 D HA -0.181 4.462 4.640 0.005 0.000 0.191 374 D C 1.106 177.438 176.300 0.054 0.000 0.997 374 D CA 1.940 55.973 54.000 0.055 0.000 0.834 374 D CB -0.226 40.602 40.800 0.046 0.000 0.956 374 D HN 0.646 nan 8.370 nan 0.000 0.448 375 D N -0.780 119.651 120.400 0.050 0.000 2.378 375 D HA -0.029 4.614 4.640 0.005 0.000 0.222 375 D C 1.532 177.880 176.300 0.080 0.000 0.980 375 D CA 1.335 55.363 54.000 0.047 0.000 0.907 375 D CB -0.232 40.582 40.800 0.023 0.000 0.899 375 D HN 0.367 nan 8.370 nan 0.000 0.527 376 G N -0.342 108.520 108.800 0.105 0.000 2.201 376 G HA2 -0.253 3.710 3.960 0.005 0.000 0.212 376 G HA3 -0.253 3.710 3.960 0.005 0.000 0.212 376 G C 0.410 175.458 174.900 0.246 0.000 0.994 376 G CA 0.294 45.493 45.100 0.164 0.000 0.644 376 G HN 0.832 nan 8.290 nan 0.000 0.508 377 S N -0.545 115.278 115.700 0.204 0.000 2.589 377 S HA 0.659 5.132 4.470 0.005 0.000 0.265 377 S C 0.137 174.815 174.600 0.129 0.000 1.342 377 S CA 0.087 58.430 58.200 0.237 0.000 1.005 377 S CB 2.328 65.604 63.200 0.127 0.000 0.909 377 S HN 1.116 nan 8.310 nan 0.000 0.555 378 V N 1.138 121.111 119.914 0.099 0.000 2.604 378 V HA 0.789 4.912 4.120 0.005 0.000 0.305 378 V C 0.205 176.288 176.094 -0.020 0.000 1.043 378 V CA -0.502 61.803 62.300 0.007 0.000 0.888 378 V CB 1.295 33.087 31.823 -0.051 0.000 0.995 378 V HN 1.247 nan 8.190 nan 0.000 0.429 379 A N 4.840 127.629 122.820 -0.052 0.000 2.374 379 A HA 0.972 5.295 4.320 0.005 0.000 0.317 379 A C -1.199 176.311 177.584 -0.124 0.000 1.094 379 A CA -0.605 51.376 52.037 -0.094 0.000 0.765 379 A CB 1.603 20.536 19.000 -0.112 0.000 1.268 379 A HN 0.938 nan 8.150 nan 0.000 0.438 380 L N 2.184 123.326 121.223 -0.135 0.000 2.431 380 L HA 0.800 5.143 4.340 0.005 0.000 0.266 380 L C -1.777 174.993 176.870 -0.167 0.000 0.978 380 L CA -0.663 54.098 54.840 -0.131 0.000 0.822 380 L CB 1.614 43.621 42.059 -0.087 0.000 1.310 380 L HN 0.690 nan 8.230 nan 0.000 0.409 381 I N 4.183 124.658 120.570 -0.158 0.000 2.533 381 I HA 0.752 4.925 4.170 0.005 0.000 0.290 381 I C -0.573 175.556 176.117 0.019 0.000 1.056 381 I CA -0.485 60.761 61.300 -0.090 0.000 1.057 381 I CB 2.108 39.995 38.000 -0.189 0.000 1.240 381 I HN 0.719 nan 8.210 nan 0.000 0.423 382 A N 5.729 128.556 122.820 0.011 0.000 2.475 382 A HA 0.895 5.218 4.320 0.005 0.000 0.301 382 A C -1.919 175.732 177.584 0.112 0.000 1.059 382 A CA -0.477 51.433 52.037 -0.211 0.000 0.710 382 A CB 1.189 19.967 19.000 -0.370 0.000 1.288 382 A HN 0.784 nan 8.150 nan 0.000 0.408 383 W N 0.542 121.914 121.300 0.120 0.000 3.033 383 W HA 0.732 5.396 4.660 0.005 0.000 0.336 383 W C -0.801 175.873 176.519 0.257 0.000 1.173 383 W CA -0.754 56.693 57.345 0.170 0.000 1.185 383 W CB 1.532 31.093 29.460 0.167 0.000 1.425 383 W HN 0.625 nan 8.180 nan 0.000 0.536 384 N N 2.158 121.096 118.700 0.397 0.000 2.750 384 N HA -0.004 4.739 4.740 0.005 0.000 0.253 384 N C -0.623 175.088 175.510 0.336 0.000 1.408 384 N CA -0.303 52.917 53.050 0.284 0.000 0.780 384 N CB 0.713 39.322 38.487 0.204 0.000 1.191 384 N HN 0.605 nan 8.380 nan 0.000 0.511 385 E N 1.511 121.973 120.200 0.435 0.000 2.354 385 E HA 0.108 4.461 4.350 0.005 0.000 0.269 385 E C -0.649 176.220 176.600 0.449 0.000 1.036 385 E CA -0.370 56.299 56.400 0.449 0.000 0.876 385 E CB 1.705 31.663 29.700 0.429 0.000 1.009 385 E HN 0.029 nan 8.360 nan 0.000 0.416 386 V N 5.376 125.583 119.914 0.488 0.000 2.277 386 V HA 0.033 4.156 4.120 0.005 0.000 0.269 386 V C 1.437 177.682 176.094 0.251 0.000 1.036 386 V CA -0.610 61.876 62.300 0.309 0.000 0.821 386 V CB 0.651 32.597 31.823 0.205 0.000 1.052 386 V HN 0.701 nan 8.190 nan 0.000 0.462 387 M N 1.414 121.172 119.600 0.263 0.000 2.086 387 M HA -0.000 4.483 4.480 0.005 0.000 0.261 387 M C 0.861 177.141 176.300 -0.033 0.000 1.067 387 M CA 1.660 57.053 55.300 0.156 0.000 1.116 387 M CB -0.351 32.378 32.600 0.214 0.000 1.348 387 M HN 0.718 nan 8.290 nan 0.000 0.407 388 D N -0.569 119.836 120.400 0.008 0.000 2.531 388 D HA 0.178 4.821 4.640 0.005 0.000 0.244 388 D C -0.992 175.303 176.300 -0.008 0.000 1.090 388 D CA -0.459 53.526 54.000 -0.026 0.000 0.989 388 D CB 2.451 43.250 40.800 -0.002 0.000 1.433 388 D HN -0.089 nan 8.370 nan 0.000 0.492 389 K N 0.359 120.748 120.400 -0.018 0.000 2.326 389 K HA 0.305 4.628 4.320 0.005 0.000 0.275 389 K C -0.346 176.261 176.600 0.013 0.000 1.018 389 K CA 0.189 56.475 56.287 -0.002 0.000 0.962 389 K CB 0.528 33.021 32.500 -0.011 0.000 0.953 389 K HN 0.564 nan 8.250 nan 0.000 0.475 390 T N -0.536 114.032 114.554 0.023 0.000 2.762 390 T HA 0.237 4.590 4.350 0.005 0.000 0.301 390 T C 0.182 174.898 174.700 0.026 0.000 1.299 390 T CA -0.890 61.225 62.100 0.025 0.000 1.005 390 T CB 1.306 70.193 68.868 0.032 0.000 1.377 390 T HN 0.619 nan 8.240 nan 0.000 0.504 391 E N -0.224 119.989 120.200 0.022 0.000 2.476 391 E HA 0.157 4.510 4.350 0.005 0.000 0.199 391 E C 0.322 176.937 176.600 0.025 0.000 1.021 391 E CA -0.004 56.409 56.400 0.022 0.000 0.907 391 E CB 0.296 30.005 29.700 0.015 0.000 0.974 391 E HN 0.616 nan 8.360 nan 0.000 0.489 392 N N 1.442 120.157 118.700 0.026 0.000 2.918 392 N HA 0.118 4.861 4.740 0.005 0.000 0.270 392 N C -1.951 173.580 175.510 0.036 0.000 1.536 392 N CA -1.228 51.837 53.050 0.026 0.000 0.877 392 N CB 0.787 39.282 38.487 0.014 0.000 1.190 392 N HN -0.066 nan 8.380 nan 0.000 0.492 393 P HA 0.141 nan 4.420 nan 0.000 0.245 393 P C -0.626 176.721 177.300 0.078 0.000 1.206 393 P CA 0.221 63.364 63.100 0.072 0.000 0.781 393 P CB 0.412 32.164 31.700 0.088 0.000 0.994 394 D N 1.127 121.565 120.400 0.064 0.000 2.313 394 D HA 0.324 4.967 4.640 0.005 0.000 0.247 394 D C -0.013 176.317 176.300 0.051 0.000 1.094 394 D CA 0.587 54.630 54.000 0.072 0.000 0.925 394 D CB 0.779 41.616 40.800 0.062 0.000 1.188 394 D HN -0.054 nan 8.370 nan 0.000 0.430 395 E N 0.761 121.010 120.200 0.082 0.000 2.274 395 E HA 0.267 4.620 4.350 0.005 0.000 0.269 395 E C -1.815 174.834 176.600 0.082 0.000 0.891 395 E CA -0.619 55.805 56.400 0.040 0.000 0.784 395 E CB 0.907 30.651 29.700 0.073 0.000 1.225 395 E HN 0.143 nan 8.360 nan 0.000 0.412 396 D N 2.341 122.698 120.400 -0.072 0.000 2.210 396 D HA 0.353 4.996 4.640 0.005 0.000 0.249 396 D C -0.887 175.228 176.300 -0.308 0.000 1.062 396 D CA 0.157 54.103 54.000 -0.089 0.000 0.891 396 D CB 0.631 41.367 40.800 -0.107 0.000 1.186 396 D HN 0.283 nan 8.370 nan 0.000 0.432 397 Y N 0.535 120.529 120.300 -0.509 0.000 2.499 397 Y HA 0.415 4.968 4.550 0.005 0.000 0.347 397 Y C -0.284 175.220 175.900 -0.659 0.000 0.987 397 Y CA -0.865 56.798 58.100 -0.729 0.000 1.044 397 Y CB 2.101 39.711 38.460 -1.416 0.000 1.245 397 Y HN 0.263 nan 8.280 nan 0.000 0.461 398 E N 2.326 122.334 120.200 -0.319 0.000 2.302 398 E HA 0.628 4.981 4.350 0.005 0.000 0.263 398 E C -2.136 174.361 176.600 -0.172 0.000 0.897 398 E CA -0.440 55.826 56.400 -0.223 0.000 0.809 398 E CB 1.323 30.917 29.700 -0.177 0.000 1.270 398 E HN 0.450 nan 8.360 nan 0.000 0.410 399 V N 3.560 123.399 119.914 -0.125 0.000 2.656 399 V HA 0.362 4.486 4.120 0.005 0.000 0.307 399 V C -0.466 175.590 176.094 -0.064 0.000 1.051 399 V CA -0.922 61.321 62.300 -0.095 0.000 0.893 399 V CB 1.906 33.704 31.823 -0.043 0.000 0.999 399 V HN 0.627 nan 8.190 nan 0.000 0.426 400 E N 4.197 124.374 120.200 -0.039 0.000 2.081 400 E HA 0.501 4.854 4.350 0.005 0.000 0.276 400 E C -1.327 175.358 176.600 0.141 0.000 0.950 400 E CA -0.563 55.889 56.400 0.085 0.000 0.776 400 E CB 1.842 31.590 29.700 0.079 0.000 1.094 400 E HN 0.456 nan 8.360 nan 0.000 0.402 401 I N 5.357 125.928 120.570 0.001 0.000 2.336 401 I HA 0.207 4.380 4.170 0.005 0.000 0.292 401 I C -2.138 173.651 176.117 -0.546 0.000 0.991 401 I CA -2.634 58.546 61.300 -0.201 0.000 1.227 401 I CB 1.095 38.986 38.000 -0.181 0.000 1.366 401 I HN 0.260 nan 8.210 nan 0.000 0.466 402 P HA 0.202 nan 4.420 nan 0.000 0.276 402 P C -0.970 175.976 177.300 -0.590 0.000 1.235 402 P CA -0.095 62.346 63.100 -1.097 0.000 0.772 402 P CB 1.315 32.516 31.700 -0.832 0.000 0.871 403 V N 5.027 124.608 119.914 -0.555 0.000 2.686 403 V HA 0.278 4.401 4.120 0.005 0.000 0.306 403 V C 1.881 177.635 176.094 -0.566 0.000 1.065 403 V CA -0.654 61.270 62.300 -0.626 0.000 0.894 403 V CB 1.974 33.338 31.823 -0.763 0.000 1.004 403 V HN 0.582 nan 8.190 nan 0.000 0.424 404 R N 3.746 123.927 120.500 -0.532 0.000 2.082 404 R HA -0.078 4.266 4.340 0.005 0.000 0.234 404 R C 0.833 177.035 176.300 -0.163 0.000 1.136 404 R CA 1.722 57.690 56.100 -0.219 0.000 0.935 404 R CB -0.166 30.144 30.300 0.017 0.000 0.842 404 R HN 0.605 nan 8.270 nan 0.000 0.430 405 F N 0.485 120.429 119.950 -0.009 0.000 2.472 405 F HA 0.167 4.696 4.527 0.005 0.000 0.312 405 F C 1.799 177.601 175.800 0.003 0.000 1.256 405 F CA -0.615 57.386 58.000 0.002 0.000 1.275 405 F CB 0.137 39.142 39.000 0.009 0.000 1.228 405 F HN 0.028 nan 8.300 nan 0.000 0.567 406 R N -1.036 119.587 120.500 0.204 0.000 2.142 406 R HA 0.186 4.529 4.340 0.005 0.000 0.204 406 R C -0.519 175.867 176.300 0.143 0.000 1.059 406 R CA 0.297 56.461 56.100 0.108 0.000 1.055 406 R CB -0.321 30.030 30.300 0.085 0.000 0.976 406 R HN 0.563 nan 8.270 nan 0.000 0.483 407 D N 1.453 121.975 120.400 0.204 0.000 2.232 407 D HA 0.316 4.959 4.640 0.005 0.000 0.242 407 D C -1.206 175.268 176.300 0.291 0.000 1.093 407 D CA -0.410 53.699 54.000 0.181 0.000 0.845 407 D CB 1.901 42.773 40.800 0.120 0.000 1.124 407 D HN -0.043 nan 8.370 nan 0.000 0.467 408 V N 4.224 124.287 119.914 0.249 0.000 2.604 408 V HA 0.432 4.555 4.120 0.005 0.000 0.305 408 V C -0.505 175.737 176.094 0.246 0.000 1.043 408 V CA -1.046 61.439 62.300 0.308 0.000 0.888 408 V CB 1.628 33.595 31.823 0.239 0.000 0.995 408 V HN 0.422 nan 8.190 nan 0.000 0.429 409 F N 5.584 125.583 119.950 0.082 0.000 2.436 409 F HA 0.742 5.272 4.527 0.005 0.000 0.340 409 F C -0.491 175.337 175.800 0.048 0.000 1.113 409 F CA -1.094 56.927 58.000 0.035 0.000 1.022 409 F CB 0.964 39.960 39.000 -0.008 0.000 1.128 409 F HN 0.337 nan 8.300 nan 0.000 0.466 410 I N 6.129 126.272 120.570 -0.711 0.000 2.433 410 I HA 0.363 4.536 4.170 0.005 0.000 0.292 410 I C -0.806 174.798 176.117 -0.856 0.000 1.001 410 I CA -0.850 60.108 61.300 -0.571 0.000 1.119 410 I CB 1.871 39.754 38.000 -0.194 0.000 1.289 410 I HN 0.540 nan 8.210 nan 0.000 0.438 411 K N 7.022 127.058 120.400 -0.608 0.000 2.450 411 K HA 0.489 4.812 4.320 0.005 0.000 0.257 411 K C -0.971 175.393 176.600 -0.392 0.000 0.953 411 K CA -0.732 55.274 56.287 -0.467 0.000 0.844 411 K CB 1.546 33.853 32.500 -0.322 0.000 1.103 411 K HN 0.582 nan 8.250 nan 0.000 0.429 412 R N 3.882 124.120 120.500 -0.437 0.000 2.437 412 R HA 0.258 4.601 4.340 0.005 0.000 0.310 412 R C -1.084 174.899 176.300 -0.528 0.000 0.955 412 R CA -0.427 55.266 56.100 -0.678 0.000 0.851 412 R CB 1.365 31.159 30.300 -0.844 0.000 1.161 412 R HN 0.669 nan 8.270 nan 0.000 0.446 413 Q N 3.918 123.352 119.800 -0.610 0.000 2.342 413 Q HA 0.494 4.837 4.340 0.005 0.000 0.267 413 Q C -1.303 174.474 176.000 -0.372 0.000 1.038 413 Q CA -0.920 54.620 55.803 -0.440 0.000 0.832 413 Q CB 2.694 31.127 28.738 -0.510 0.000 1.323 413 Q HN 0.362 nan 8.270 nan 0.000 0.448 414 L N 4.098 125.252 121.223 -0.115 0.000 2.466 414 L HA 0.657 5.000 4.340 0.005 0.000 0.258 414 L C -1.818 175.098 176.870 0.077 0.000 0.973 414 L CA -0.801 54.022 54.840 -0.028 0.000 0.826 414 L CB 2.211 44.147 42.059 -0.205 0.000 1.372 414 L HN 0.850 nan 8.230 nan 0.000 0.409 415 I N 1.013 121.674 120.570 0.152 0.000 2.619 415 I HA 0.806 4.979 4.170 0.005 0.000 0.292 415 I C -1.462 174.768 176.117 0.188 0.000 1.100 415 I CA -0.405 60.988 61.300 0.155 0.000 1.043 415 I CB 2.364 40.426 38.000 0.104 0.000 1.239 415 I HN 0.636 nan 8.210 nan 0.000 0.420 416 D N 2.988 123.526 120.400 0.230 0.000 3.145 416 D HA 0.144 4.787 4.640 0.005 0.000 0.345 416 D C 0.312 176.738 176.300 0.211 0.000 1.391 416 D CA -0.414 53.724 54.000 0.229 0.000 0.930 416 D CB 0.331 41.276 40.800 0.240 0.000 1.451 416 D HN 0.434 nan 8.370 nan 0.000 0.555 417 E N -0.356 119.959 120.200 0.192 0.000 2.209 417 E HA -0.134 4.219 4.350 0.005 0.000 0.196 417 E C 0.653 177.291 176.600 0.064 0.000 0.993 417 E CA 1.334 57.823 56.400 0.147 0.000 0.819 417 E CB 0.021 29.803 29.700 0.136 0.000 0.745 417 E HN 0.489 nan 8.360 nan 0.000 0.477 418 E N -0.953 119.257 120.200 0.016 0.000 2.526 418 E HA 0.094 4.447 4.350 0.005 0.000 0.208 418 E C -0.614 175.675 176.600 -0.519 0.000 0.997 418 E CA 0.086 56.344 56.400 -0.236 0.000 0.961 418 E CB 0.511 30.004 29.700 -0.345 0.000 1.030 418 E HN 0.236 nan 8.360 nan 0.000 0.483 419 H N -1.127 117.982 119.070 0.066 0.000 2.744 419 H HA 0.487 5.046 4.556 0.005 0.000 0.339 419 H C 0.349 175.703 175.328 0.044 0.000 1.004 419 H CA -0.568 55.507 56.048 0.045 0.000 1.257 419 H CB 1.831 31.611 29.762 0.030 0.000 1.552 419 H HN 0.079 nan 8.280 nan 0.000 0.522 420 G N 3.051 111.921 108.800 0.117 0.000 2.272 420 G HA2 -0.336 3.628 3.960 0.005 0.000 0.280 420 G HA3 -0.336 3.628 3.960 0.005 0.000 0.280 420 G C -0.102 174.892 174.900 0.157 0.000 1.067 420 G CA 0.407 45.568 45.100 0.102 0.000 0.902 420 G HN 0.838 nan 8.290 nan 0.000 0.500 421 N N 0.321 119.094 118.700 0.123 0.000 2.813 421 N HA 0.311 5.054 4.740 0.005 0.000 0.282 421 N C -0.529 175.024 175.510 0.071 0.000 1.748 421 N CA -1.485 51.642 53.050 0.127 0.000 0.860 421 N CB 1.058 39.615 38.487 0.117 0.000 1.204 421 N HN 0.129 nan 8.380 nan 0.000 0.490 422 P HA -0.187 nan 4.420 nan 0.000 0.217 422 P C 1.252 178.504 177.300 -0.079 0.000 1.148 422 P CA 0.906 64.067 63.100 0.102 0.000 0.834 422 P CB 0.002 31.868 31.700 0.276 0.000 0.783 423 W N 1.957 122.935 121.300 -0.537 0.000 2.335 423 W HA -0.075 4.588 4.660 0.005 0.000 0.311 423 W C 2.474 178.841 176.519 -0.252 0.000 1.213 423 W CA 2.613 59.495 57.345 -0.772 0.000 1.274 423 W CB -1.441 27.606 29.460 -0.689 0.000 1.148 423 W HN -0.056 nan 8.180 nan 0.000 0.498 424 G N -0.483 108.028 108.800 -0.483 0.000 2.440 424 G HA2 -0.293 3.670 3.960 0.005 0.000 0.218 424 G HA3 -0.293 3.670 3.960 0.005 0.000 0.218 424 G C 1.456 175.826 174.900 -0.884 0.000 1.154 424 G CA 1.780 46.423 45.100 -0.763 0.000 0.767 424 G HN 0.327 nan 8.290 nan 0.000 0.552 425 T N -0.230 113.993 114.554 -0.551 0.000 2.708 425 T HA -0.165 4.188 4.350 0.005 0.000 0.266 425 T C 1.822 176.429 174.700 -0.154 0.000 1.037 425 T CA 1.332 63.198 62.100 -0.391 0.000 1.146 425 T CB -0.308 68.535 68.868 -0.042 0.000 0.865 425 T HN 0.562 nan 8.240 nan 0.000 0.435 426 W N 1.768 122.925 121.300 -0.238 0.000 2.364 426 W HA -0.052 4.611 4.660 0.005 0.000 0.281 426 W C 1.567 177.990 176.519 -0.161 0.000 1.219 426 W CA 0.678 57.970 57.345 -0.089 0.000 1.220 426 W CB -0.460 29.029 29.460 0.048 0.000 1.127 426 W HN 0.225 nan 8.180 nan 0.000 0.556 427 I N -0.639 119.725 120.570 -0.344 0.000 2.500 427 I HA -0.251 3.922 4.170 0.005 0.000 0.252 427 I C 2.138 178.083 176.117 -0.287 0.000 1.142 427 I CA 1.331 62.334 61.300 -0.496 0.000 1.451 427 I CB -0.789 36.871 38.000 -0.567 0.000 1.093 427 I HN 0.057 nan 8.210 nan 0.000 0.430 428 H N 0.377 119.317 119.070 -0.216 0.000 2.389 428 H HA -0.081 4.478 4.556 0.005 0.000 0.299 428 H C 2.200 177.441 175.328 -0.144 0.000 1.081 428 H CA 0.989 56.944 56.048 -0.155 0.000 1.345 428 H CB 0.001 29.700 29.762 -0.104 0.000 1.393 428 H HN 0.259 nan 8.280 nan 0.000 0.520 429 M N -0.290 119.292 119.600 -0.030 0.000 2.630 429 M HA 0.051 4.534 4.480 0.005 0.000 0.254 429 M C 1.120 177.332 176.300 -0.147 0.000 1.092 429 M CA 0.909 56.173 55.300 -0.060 0.000 1.087 429 M CB 0.716 33.307 32.600 -0.016 0.000 1.453 429 M HN 0.526 nan 8.290 nan 0.000 0.509 430 G N 1.279 109.930 108.800 -0.247 0.000 2.141 430 G HA2 -0.246 3.718 3.960 0.005 0.000 0.195 430 G HA3 -0.246 3.718 3.960 0.005 0.000 0.195 430 G C 0.065 174.702 174.900 -0.438 0.000 1.012 430 G CA -0.212 44.727 45.100 -0.268 0.000 0.696 430 G HN 0.483 nan 8.290 nan 0.000 0.508 431 R N -1.683 118.312 120.500 -0.843 0.000 3.251 431 R HA -0.159 4.184 4.340 0.005 0.000 0.249 431 R C -1.959 173.965 176.300 -0.626 0.000 0.949 431 R CA 0.860 56.042 56.100 -1.530 0.000 0.645 431 R CB -1.735 27.819 30.300 -1.243 0.000 1.065 431 R HN 0.570 nan 8.270 nan 0.000 0.452 432 P HA -0.071 nan 4.420 nan 0.000 0.265 432 P C 0.166 177.578 177.300 0.187 0.000 1.193 432 P CA 0.322 63.429 63.100 0.012 0.000 0.765 432 P CB 0.601 32.344 31.700 0.073 0.000 0.823 433 R N 2.252 122.696 120.500 -0.092 0.000 2.075 433 R HA -0.020 4.323 4.340 0.005 0.000 0.226 433 R C 0.382 176.321 176.300 -0.602 0.000 1.114 433 R CA 1.421 57.263 56.100 -0.429 0.000 0.972 433 R CB -0.160 29.555 30.300 -0.975 0.000 0.869 433 R HN 0.590 nan 8.270 nan 0.000 0.437 434 Y N 1.521 121.886 120.300 0.108 0.000 2.562 434 Y HA 0.313 4.866 4.550 0.005 0.000 0.363 434 Y C -2.015 173.926 175.900 0.069 0.000 0.991 434 Y CA -2.577 55.561 58.100 0.063 0.000 1.121 434 Y CB 0.316 38.795 38.460 0.032 0.000 1.159 434 Y HN 0.015 nan 8.280 nan 0.000 0.651 435 P HA 0.001 nan 4.420 nan 0.000 0.269 435 P C 0.332 177.698 177.300 0.109 0.000 1.211 435 P CA 0.161 63.344 63.100 0.138 0.000 0.781 435 P CB 1.227 33.020 31.700 0.154 0.000 0.877 436 S N 0.686 116.437 115.700 0.085 0.000 2.640 436 S HA 0.173 4.646 4.470 0.005 0.000 0.262 436 S C 1.159 175.788 174.600 0.049 0.000 1.232 436 S CA -0.457 57.780 58.200 0.062 0.000 0.988 436 S CB 0.647 63.878 63.200 0.051 0.000 1.034 436 S HN 0.397 nan 8.310 nan 0.000 0.569 437 K N 0.054 120.475 120.400 0.034 0.000 2.167 437 K HA -0.037 4.286 4.320 0.005 0.000 0.203 437 K C 2.103 178.719 176.600 0.026 0.000 1.052 437 K CA 1.149 57.450 56.287 0.023 0.000 0.956 437 K CB -0.193 32.316 32.500 0.014 0.000 0.735 437 K HN 0.719 nan 8.250 nan 0.000 0.451 438 E N 1.657 121.875 120.200 0.031 0.000 2.106 438 E HA -0.179 4.174 4.350 0.005 0.000 0.192 438 E C 1.764 178.390 176.600 0.043 0.000 0.984 438 E CA 1.534 57.953 56.400 0.032 0.000 0.806 438 E CB 0.095 29.813 29.700 0.030 0.000 0.750 438 E HN 0.246 nan 8.360 nan 0.000 0.458 439 Q N -0.458 119.374 119.800 0.055 0.000 2.083 439 Q HA -0.048 4.296 4.340 0.005 0.000 0.198 439 Q C 2.283 178.333 176.000 0.082 0.000 0.969 439 Q CA 1.430 57.279 55.803 0.076 0.000 0.838 439 Q CB 0.096 28.890 28.738 0.093 0.000 0.900 439 Q HN 0.201 nan 8.270 nan 0.000 0.436 440 V N 1.674 121.625 119.914 0.062 0.000 2.490 440 V HA -0.253 3.870 4.120 0.005 0.000 0.250 440 V C 1.964 178.076 176.094 0.031 0.000 1.061 440 V CA 1.896 64.221 62.300 0.041 0.000 1.064 440 V CB -0.656 31.172 31.823 0.009 0.000 0.670 440 V HN 0.418 nan 8.190 nan 0.000 0.461 441 N N 0.237 118.955 118.700 0.030 0.000 2.142 441 N HA -0.165 4.579 4.740 0.005 0.000 0.186 441 N C 1.738 177.273 175.510 0.041 0.000 1.023 441 N CA 2.058 55.123 53.050 0.025 0.000 0.852 441 N CB -0.239 38.262 38.487 0.022 0.000 0.998 441 N HN 0.404 nan 8.380 nan 0.000 0.424 442 T N 0.404 114.991 114.554 0.054 0.000 2.867 442 T HA 0.009 4.362 4.350 0.005 0.000 0.268 442 T C 1.743 176.493 174.700 0.083 0.000 1.057 442 T CA 0.663 62.802 62.100 0.065 0.000 1.136 442 T CB -0.144 68.766 68.868 0.070 0.000 0.874 442 T HN 0.188 nan 8.240 nan 0.000 0.466 443 L N 0.303 121.584 121.223 0.096 0.000 2.156 443 L HA 0.027 4.370 4.340 0.005 0.000 0.208 443 L C 2.838 179.769 176.870 0.101 0.000 1.095 443 L CA 1.035 55.951 54.840 0.126 0.000 0.770 443 L CB -0.352 41.803 42.059 0.159 0.000 0.914 443 L HN 0.136 nan 8.230 nan 0.000 0.439 444 R N 0.365 120.902 120.500 0.061 0.000 2.073 444 R HA -0.149 4.194 4.340 0.005 0.000 0.229 444 R C 2.081 178.424 176.300 0.072 0.000 1.120 444 R CA 1.280 57.407 56.100 0.044 0.000 0.967 444 R CB 0.030 30.329 30.300 -0.001 0.000 0.862 444 R HN 0.353 nan 8.270 nan 0.000 0.436 445 E N -0.381 119.858 120.200 0.065 0.000 2.110 445 E HA -0.166 4.187 4.350 0.005 0.000 0.193 445 E C 1.893 178.540 176.600 0.079 0.000 0.988 445 E CA 1.443 57.883 56.400 0.068 0.000 0.804 445 E CB 0.129 29.863 29.700 0.057 0.000 0.745 445 E HN 0.145 nan 8.360 nan 0.000 0.458 446 V N 1.033 120.999 119.914 0.086 0.000 2.453 446 V HA -0.101 4.022 4.120 0.005 0.000 0.247 446 V C 1.466 177.625 176.094 0.107 0.000 1.048 446 V CA 1.235 63.587 62.300 0.087 0.000 1.049 446 V CB -0.306 31.568 31.823 0.085 0.000 0.672 446 V HN 0.221 nan 8.190 nan 0.000 0.457 447 A N 0.962 123.869 122.820 0.144 0.000 3.004 447 A HA 0.209 4.532 4.320 0.005 0.000 0.252 447 A C 0.437 178.179 177.584 0.264 0.000 1.802 447 A CA 0.520 52.690 52.037 0.221 0.000 1.424 447 A CB -0.784 18.356 19.000 0.234 0.000 1.005 447 A HN 0.529 nan 8.150 nan 0.000 0.631 448 K N 1.008 121.454 120.400 0.076 0.000 2.527 448 K HA 0.452 4.775 4.320 0.005 0.000 0.260 448 K C -3.119 173.335 176.600 -0.243 0.000 0.937 448 K CA -1.917 54.300 56.287 -0.117 0.000 0.826 448 K CB 2.906 35.428 32.500 0.037 0.000 1.359 448 K HN 0.145 nan 8.250 nan 0.000 0.434 449 P HA 0.035 nan 4.420 nan 0.000 0.274 449 P C -1.005 176.260 177.300 -0.059 0.000 1.237 449 P CA -0.233 62.748 63.100 -0.199 0.000 0.793 449 P CB 0.773 32.401 31.700 -0.119 0.000 0.977 450 E N 0.987 121.163 120.200 -0.039 0.000 2.313 450 E HA 0.289 4.642 4.350 0.005 0.000 0.276 450 E C -0.908 175.627 176.600 -0.108 0.000 1.031 450 E CA -0.555 55.808 56.400 -0.062 0.000 0.857 450 E CB 0.283 29.870 29.700 -0.188 0.000 1.040 450 E HN 0.228 nan 8.360 nan 0.000 0.408 451 I N 4.975 125.498 120.570 -0.078 0.000 2.378 451 I HA 0.304 4.477 4.170 0.005 0.000 0.291 451 I C -0.266 175.792 176.117 -0.097 0.000 0.992 451 I CA -0.087 61.154 61.300 -0.099 0.000 1.154 451 I CB 1.470 39.442 38.000 -0.047 0.000 1.315 451 I HN 0.571 nan 8.210 nan 0.000 0.448 452 M N 5.493 125.004 119.600 -0.148 0.000 2.263 452 M HA 0.438 4.921 4.480 0.005 0.000 0.295 452 M C -0.571 175.646 176.300 -0.138 0.000 1.028 452 M CA -0.639 54.589 55.300 -0.119 0.000 0.921 452 M CB 2.391 34.911 32.600 -0.135 0.000 1.601 452 M HN 0.653 nan 8.290 nan 0.000 0.440 453 T N -0.261 114.250 114.554 -0.072 0.000 2.940 453 T HA 0.933 5.286 4.350 0.005 0.000 0.288 453 T C -0.218 174.455 174.700 -0.045 0.000 1.033 453 T CA -0.603 61.443 62.100 -0.090 0.000 1.033 453 T CB 1.846 70.777 68.868 0.105 0.000 1.079 453 T HN 0.812 nan 8.240 nan 0.000 0.496 454 S N 0.700 116.349 115.700 -0.085 0.000 2.655 454 S HA 0.629 5.103 4.470 0.005 0.000 0.266 454 S C -2.008 172.606 174.600 0.023 0.000 1.149 454 S CA -1.251 56.948 58.200 -0.001 0.000 0.818 454 S CB 1.292 64.487 63.200 -0.008 0.000 1.130 454 S HN 1.196 nan 8.310 nan 0.000 0.476 455 Q N -0.228 119.610 119.800 0.063 0.000 2.309 455 Q HA 0.904 5.247 4.340 0.005 0.000 0.273 455 Q C -3.196 172.842 176.000 0.063 0.000 1.040 455 Q CA -1.480 54.379 55.803 0.093 0.000 0.834 455 Q CB 2.536 31.357 28.738 0.138 0.000 1.345 455 Q HN 0.613 nan 8.270 nan 0.000 0.414 456 P HA 0.542 nan 4.420 nan 0.000 0.298 456 P C -1.378 175.955 177.300 0.054 0.000 1.253 456 P CA -0.839 62.287 63.100 0.044 0.000 1.115 456 P CB 2.107 33.821 31.700 0.023 0.000 1.592 457 V N 0.275 120.213 119.914 0.039 0.000 2.326 457 V HA 0.537 4.660 4.120 0.005 0.000 0.281 457 V C 0.486 176.596 176.094 0.027 0.000 1.015 457 V CA -0.828 61.497 62.300 0.041 0.000 0.823 457 V CB 0.615 32.459 31.823 0.035 0.000 1.009 457 V HN 0.807 nan 8.190 nan 0.000 0.436 458 A N 3.851 126.684 122.820 0.022 0.000 2.454 458 A HA 0.349 4.672 4.320 0.005 0.000 0.260 458 A C 0.765 178.355 177.584 0.009 0.000 1.106 458 A CA 0.121 52.152 52.037 -0.009 0.000 0.780 458 A CB 0.093 19.049 19.000 -0.072 0.000 1.044 458 A HN 0.877 nan 8.150 nan 0.000 0.498 459 N N 1.331 120.044 118.700 0.022 0.000 2.171 459 N HA -0.036 4.707 4.740 0.005 0.000 0.209 459 N C -0.016 175.514 175.510 0.033 0.000 1.036 459 N CA 0.815 53.881 53.050 0.026 0.000 1.042 459 N CB 0.116 38.617 38.487 0.024 0.000 1.280 459 N HN 0.567 nan 8.380 nan 0.000 0.548 460 D N -0.085 120.345 120.400 0.049 0.000 2.994 460 D HA 0.241 4.885 4.640 0.005 0.000 0.240 460 D C 0.272 176.639 176.300 0.111 0.000 1.195 460 D CA 0.473 54.507 54.000 0.057 0.000 0.957 460 D CB -0.522 40.300 40.800 0.036 0.000 1.105 460 D HN 0.718 nan 8.370 nan 0.000 0.477 461 G N 0.458 109.297 108.800 0.064 0.000 2.143 461 G HA2 -0.300 3.663 3.960 0.005 0.000 0.249 461 G HA3 -0.300 3.663 3.960 0.005 0.000 0.249 461 G C -0.144 174.735 174.900 -0.035 0.000 0.981 461 G CA -0.066 45.042 45.100 0.014 0.000 0.665 461 G HN 0.399 nan 8.290 nan 0.000 0.528 462 Y N -1.310 118.936 120.300 -0.091 0.000 2.553 462 Y HA 0.761 5.314 4.550 0.005 0.000 0.347 462 Y C -0.016 175.827 175.900 -0.095 0.000 1.019 462 Y CA -0.989 57.052 58.100 -0.098 0.000 1.032 462 Y CB 2.074 40.487 38.460 -0.079 0.000 1.284 462 Y HN 0.238 nan 8.280 nan 0.000 0.466 463 L N 3.286 124.522 121.223 0.023 0.000 2.410 463 L HA 0.522 4.865 4.340 0.005 0.000 0.270 463 L C -1.302 175.570 176.870 0.004 0.000 0.983 463 L CA -0.679 54.153 54.840 -0.014 0.000 0.822 463 L CB 1.497 43.508 42.059 -0.080 0.000 1.285 463 L HN 0.659 nan 8.230 nan 0.000 0.409 464 N N 5.800 124.498 118.700 -0.004 0.000 2.422 464 N HA 0.395 5.138 4.740 0.005 0.000 0.266 464 N C -1.562 173.921 175.510 -0.045 0.000 1.007 464 N CA -0.316 52.722 53.050 -0.020 0.000 0.941 464 N CB 1.352 39.826 38.487 -0.022 0.000 1.115 464 N HN 0.619 nan 8.380 nan 0.000 0.492 465 L N 3.130 124.316 121.223 -0.063 0.000 2.322 465 L HA 0.452 4.795 4.340 0.005 0.000 0.281 465 L C -0.077 176.780 176.870 -0.022 0.000 1.014 465 L CA -0.633 54.170 54.840 -0.062 0.000 0.815 465 L CB 1.542 43.505 42.059 -0.160 0.000 1.247 465 L HN 0.347 nan 8.230 nan 0.000 0.421 466 K N 4.807 125.225 120.400 0.030 0.000 2.426 466 K HA 0.675 4.999 4.320 0.005 0.000 0.254 466 K C -1.333 175.353 176.600 0.143 0.000 0.936 466 K CA -0.475 55.795 56.287 -0.028 0.000 0.801 466 K CB 2.194 34.676 32.500 -0.030 0.000 1.139 466 K HN 0.370 nan 8.250 nan 0.000 0.424 467 F N -0.550 119.430 119.950 0.049 0.000 2.713 467 F HA 0.542 5.072 4.527 0.005 0.000 0.311 467 F C -1.377 174.499 175.800 0.126 0.000 1.141 467 F CA -1.273 56.780 58.000 0.088 0.000 0.939 467 F CB 1.329 40.412 39.000 0.138 0.000 1.325 467 F HN 0.185 nan 8.300 nan 0.000 0.453 468 K N 2.119 122.707 120.400 0.314 0.000 2.345 468 K HA 0.679 5.003 4.320 0.005 0.000 0.255 468 K C -1.958 174.808 176.600 0.277 0.000 0.934 468 K CA -0.662 55.761 56.287 0.226 0.000 0.801 468 K CB 1.705 34.284 32.500 0.133 0.000 1.137 468 K HN 0.884 nan 8.250 nan 0.000 0.424 469 L N 4.261 125.649 121.223 0.275 0.000 2.262 469 L HA 0.381 4.724 4.340 0.005 0.000 0.288 469 L C 0.901 177.879 176.870 0.180 0.000 1.035 469 L CA -0.817 54.159 54.840 0.227 0.000 0.820 469 L CB 1.378 43.576 42.059 0.231 0.000 1.204 469 L HN 0.885 nan 8.230 nan 0.000 0.424 470 G N 2.531 111.427 108.800 0.159 0.000 2.583 470 G HA2 0.024 3.987 3.960 0.005 0.000 0.275 470 G HA3 0.024 3.987 3.960 0.005 0.000 0.275 470 G C -0.161 174.837 174.900 0.162 0.000 1.342 470 G CA -0.545 44.644 45.100 0.148 0.000 1.030 470 G HN 0.629 nan 8.290 nan 0.000 0.520 471 K N 0.479 120.972 120.400 0.156 0.000 2.472 471 K HA -0.068 4.255 4.320 0.005 0.000 0.280 471 K C 0.111 176.838 176.600 0.212 0.000 1.028 471 K CA 0.189 56.580 56.287 0.173 0.000 1.045 471 K CB -0.071 32.521 32.500 0.153 0.000 0.902 471 K HN 0.498 nan 8.250 nan 0.000 0.478 472 N N 0.542 119.391 118.700 0.249 0.000 2.721 472 N HA -0.221 4.522 4.740 0.005 0.000 0.249 472 N C -1.006 174.653 175.510 0.249 0.000 1.072 472 N CA 1.212 54.432 53.050 0.283 0.000 0.710 472 N CB -1.231 37.445 38.487 0.316 0.000 0.993 472 N HN 0.662 nan 8.380 nan 0.000 0.547 473 A N -0.490 122.472 122.820 0.237 0.000 2.293 473 A HA 0.707 5.031 4.320 0.005 0.000 0.302 473 A C 0.309 178.041 177.584 0.246 0.000 1.119 473 A CA -0.312 51.854 52.037 0.216 0.000 0.823 473 A CB 1.364 20.471 19.000 0.180 0.000 1.097 473 A HN 0.058 nan 8.150 nan 0.000 0.491 474 V N 1.893 121.949 119.914 0.236 0.000 2.623 474 V HA 0.566 4.689 4.120 0.005 0.000 0.304 474 V C -0.622 175.631 176.094 0.264 0.000 1.054 474 V CA -0.526 61.953 62.300 0.298 0.000 0.882 474 V CB 1.379 33.381 31.823 0.297 0.000 1.002 474 V HN 0.841 nan 8.190 nan 0.000 0.424 475 V N 6.125 126.116 119.914 0.128 0.000 2.823 475 V HA 0.675 4.798 4.120 0.005 0.000 0.312 475 V C -1.314 174.590 176.094 -0.317 0.000 1.072 475 V CA -0.626 61.589 62.300 -0.141 0.000 0.937 475 V CB 2.171 33.791 31.823 -0.337 0.000 1.013 475 V HN 0.758 nan 8.190 nan 0.000 0.430 476 L N 6.096 126.901 121.223 -0.696 0.000 2.372 476 L HA 0.591 4.934 4.340 0.005 0.000 0.274 476 L C -1.851 174.621 176.870 -0.664 0.000 0.988 476 L CA -0.440 53.954 54.840 -0.743 0.000 0.833 476 L CB 1.583 42.868 42.059 -1.290 0.000 1.236 476 L HN 0.752 nan 8.230 nan 0.000 0.410 477 Y N 3.080 123.107 120.300 -0.454 0.000 2.360 477 Y HA 0.409 4.962 4.550 0.005 0.000 0.337 477 Y C -0.055 175.669 175.900 -0.293 0.000 1.039 477 Y CA -0.404 57.468 58.100 -0.379 0.000 1.109 477 Y CB 1.892 40.134 38.460 -0.364 0.000 1.201 477 Y HN 0.499 nan 8.280 nan 0.000 0.458 478 E N 4.264 124.409 120.200 -0.093 0.000 2.224 478 E HA 0.465 4.819 4.350 0.005 0.000 0.265 478 E C -1.519 175.047 176.600 -0.057 0.000 0.878 478 E CA -0.621 55.729 56.400 -0.084 0.000 0.759 478 E CB 1.741 31.376 29.700 -0.108 0.000 1.164 478 E HN 0.483 nan 8.360 nan 0.000 0.414 479 L N 3.262 124.491 121.223 0.010 0.000 2.318 479 L HA 0.428 4.771 4.340 0.005 0.000 0.277 479 L C 0.064 177.081 176.870 0.245 0.000 1.008 479 L CA -0.720 54.170 54.840 0.083 0.000 0.846 479 L CB 0.899 42.989 42.059 0.051 0.000 1.220 479 L HN 0.545 nan 8.230 nan 0.000 0.423 480 T N -1.608 113.070 114.554 0.206 0.000 2.950 480 T HA 0.386 4.739 4.350 0.005 0.000 0.288 480 T C -0.311 174.248 174.700 -0.236 0.000 1.035 480 T CA -0.852 61.282 62.100 0.058 0.000 1.028 480 T CB 2.430 71.339 68.868 0.069 0.000 1.109 480 T HN 0.515 nan 8.240 nan 0.000 0.514 481 E N 0.656 120.228 120.200 -1.046 0.000 2.290 481 E HA 0.183 4.536 4.350 0.005 0.000 0.277 481 E C -0.041 176.361 176.600 -0.330 0.000 1.035 481 E CA -0.530 55.173 56.400 -1.161 0.000 0.873 481 E CB 0.605 29.473 29.700 -1.388 0.000 1.029 481 E HN 0.501 nan 8.360 nan 0.000 0.419 482 R N 5.086 125.532 120.500 -0.091 0.000 2.297 482 R HA 0.320 4.663 4.340 0.005 0.000 0.308 482 R C -0.615 175.668 176.300 -0.029 0.000 1.029 482 R CA -0.370 55.723 56.100 -0.013 0.000 0.929 482 R CB 0.607 30.961 30.300 0.091 0.000 1.046 482 R HN 0.601 nan 8.270 nan 0.000 0.461 483 I N 4.273 124.814 120.570 -0.049 0.000 2.502 483 I HA 0.091 4.264 4.170 0.005 0.000 0.276 483 I C -0.659 175.448 176.117 -0.017 0.000 1.057 483 I CA -0.789 60.492 61.300 -0.031 0.000 1.163 483 I CB 1.355 39.327 38.000 -0.047 0.000 1.288 483 I HN 0.617 nan 8.210 nan 0.000 0.479 484 D N 4.818 125.221 120.400 0.005 0.000 2.487 484 D HA -0.019 4.625 4.640 0.005 0.000 0.243 484 D C 0.706 177.027 176.300 0.035 0.000 1.154 484 D CA 0.909 54.920 54.000 0.018 0.000 0.876 484 D CB 0.896 41.712 40.800 0.026 0.000 1.161 484 D HN 0.491 nan 8.370 nan 0.000 0.478 485 E N 1.263 121.504 120.200 0.068 0.000 2.538 485 E HA 0.048 4.402 4.350 0.005 0.000 0.207 485 E C 1.380 178.122 176.600 0.237 0.000 1.002 485 E CA -0.088 56.379 56.400 0.111 0.000 0.952 485 E CB 0.432 30.199 29.700 0.111 0.000 1.031 485 E HN 0.343 nan 8.360 nan 0.000 0.476 486 S N 0.976 116.791 115.700 0.191 0.000 2.402 486 S HA -0.213 4.261 4.470 0.005 0.000 0.233 486 S C 2.133 176.878 174.600 0.243 0.000 1.030 486 S CA 1.607 59.931 58.200 0.207 0.000 1.003 486 S CB -0.242 62.980 63.200 0.037 0.000 0.813 486 S HN 0.397 nan 8.310 nan 0.000 0.477 487 S N 1.721 117.503 115.700 0.137 0.000 2.474 487 S HA -0.115 4.359 4.470 0.005 0.000 0.235 487 S C 1.838 176.483 174.600 0.075 0.000 0.997 487 S CA 1.330 59.583 58.200 0.089 0.000 0.949 487 S CB -1.029 62.200 63.200 0.048 0.000 0.766 487 S HN 0.717 nan 8.310 nan 0.000 0.517 488 T N -2.297 112.292 114.554 0.058 0.000 3.085 488 T HA 0.118 4.471 4.350 0.005 0.000 0.263 488 T C 0.024 174.635 174.700 -0.148 0.000 1.127 488 T CA -0.086 61.965 62.100 -0.083 0.000 1.103 488 T CB -0.736 68.014 68.868 -0.197 0.000 0.921 488 T HN 0.433 nan 8.240 nan 0.000 0.510 489 Y N 1.907 122.198 120.300 -0.015 0.000 2.595 489 Y HA 0.463 5.016 4.550 0.005 0.000 0.347 489 Y C 0.554 176.447 175.900 -0.012 0.000 1.025 489 Y CA -1.941 56.150 58.100 -0.015 0.000 1.295 489 Y CB -0.354 38.095 38.460 -0.019 0.000 1.147 489 Y HN 0.162 nan 8.280 nan 0.000 0.515 490 I N 3.554 124.172 120.570 0.079 0.000 2.664 490 I HA 0.010 4.183 4.170 0.005 0.000 0.284 490 I C 1.264 177.418 176.117 0.062 0.000 1.154 490 I CA 0.932 62.263 61.300 0.053 0.000 1.402 490 I CB -0.104 37.907 38.000 0.020 0.000 1.395 490 I HN 0.991 nan 8.210 nan 0.000 0.545 491 G N 5.416 114.247 108.800 0.052 0.000 2.141 491 G HA2 -0.224 3.740 3.960 0.005 0.000 0.242 491 G HA3 -0.224 3.740 3.960 0.005 0.000 0.242 491 G C 0.222 175.146 174.900 0.040 0.000 0.982 491 G CA -0.570 44.554 45.100 0.040 0.000 0.662 491 G HN 0.556 nan 8.290 nan 0.000 0.527 492 L N 0.978 122.234 121.223 0.055 0.000 2.534 492 L HA 0.536 4.879 4.340 0.005 0.000 0.271 492 L C -0.509 176.360 176.870 -0.001 0.000 1.178 492 L CA 1.570 56.423 54.840 0.021 0.000 0.907 492 L CB 0.762 42.833 42.059 0.021 0.000 1.164 492 L HN 0.288 nan 8.230 nan 0.000 0.482 493 D N 2.990 123.380 120.400 -0.016 0.000 2.362 493 D HA 0.134 4.778 4.640 0.005 0.000 0.228 493 D C 0.401 176.693 176.300 -0.014 0.000 1.326 493 D CA -0.388 53.607 54.000 -0.009 0.000 0.927 493 D CB 0.737 41.541 40.800 0.007 0.000 1.501 493 D HN 0.485 nan 8.370 nan 0.000 0.519 494 D N 0.379 120.760 120.400 -0.032 0.000 2.221 494 D HA -0.159 4.485 4.640 0.005 0.000 0.204 494 D C 1.933 178.259 176.300 0.042 0.000 0.982 494 D CA 1.333 55.309 54.000 -0.040 0.000 0.857 494 D CB 0.060 40.815 40.800 -0.076 0.000 0.934 494 D HN 0.476 nan 8.370 nan 0.000 0.475 495 S N -0.043 115.688 115.700 0.052 0.000 2.500 495 S HA -0.098 4.376 4.470 0.005 0.000 0.239 495 S C 1.431 176.071 174.600 0.068 0.000 0.989 495 S CA 0.567 58.812 58.200 0.075 0.000 0.951 495 S CB -0.152 63.076 63.200 0.048 0.000 0.759 495 S HN 0.177 nan 8.310 nan 0.000 0.523 496 K N 0.553 120.983 120.400 0.050 0.000 2.437 496 K HA 0.362 4.686 4.320 0.005 0.000 0.198 496 K C -0.258 176.376 176.600 0.057 0.000 1.024 496 K CA 0.008 56.321 56.287 0.043 0.000 1.148 496 K CB 0.072 32.588 32.500 0.026 0.000 0.860 496 K HN 0.497 nan 8.250 nan 0.000 0.515 497 I N 1.294 121.922 120.570 0.097 0.000 2.392 497 I HA 0.088 4.261 4.170 0.005 0.000 0.295 497 I C -0.291 175.946 176.117 0.201 0.000 0.985 497 I CA -1.139 60.245 61.300 0.139 0.000 1.221 497 I CB 1.320 39.398 38.000 0.130 0.000 1.366 497 I HN -0.023 nan 8.210 nan 0.000 0.467 498 N N 4.361 123.146 118.700 0.142 0.000 2.276 498 N HA 0.073 4.816 4.740 0.005 0.000 0.279 498 N C 0.972 176.499 175.510 0.028 0.000 1.379 498 N CA 1.605 54.703 53.050 0.080 0.000 0.886 498 N CB 0.090 38.612 38.487 0.057 0.000 1.199 498 N HN 0.962 nan 8.380 nan 0.000 0.493 499 G N 0.426 109.200 108.800 -0.043 0.000 2.199 499 G HA2 -0.302 3.661 3.960 0.005 0.000 0.254 499 G HA3 -0.302 3.661 3.960 0.005 0.000 0.254 499 G C -0.243 174.474 174.900 -0.305 0.000 0.982 499 G CA 0.021 44.998 45.100 -0.205 0.000 0.632 499 G HN 0.516 nan 8.290 nan 0.000 0.529 500 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 500 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 500 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 500 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 500 Y HN 0.000 nan 8.280 nan 0.000 0.758