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 1px8_1_A 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 0.000 176.147 176.300 -0.255 0.000 1.140 1 M CA 0.000 55.186 55.300 -0.190 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 I N 1.475 121.825 120.570 -0.367 0.000 2.531 2 I HA 0.410 4.579 4.170 -0.001 0.000 0.283 2 I C -1.322 174.606 176.117 -0.316 0.000 1.083 2 I CA -0.576 60.485 61.300 -0.398 0.000 1.071 2 I CB 1.970 39.551 38.000 -0.699 0.000 1.210 2 I HN 0.515 nan 8.210 nan 0.000 0.450 3 K N 5.236 125.512 120.400 -0.207 0.000 2.143 3 K HA 0.801 5.120 4.320 -0.001 0.000 0.272 3 K C -0.914 175.589 176.600 -0.160 0.000 1.001 3 K CA -0.727 55.458 56.287 -0.170 0.000 0.915 3 K CB 2.609 35.028 32.500 -0.134 0.000 1.047 3 K HN 0.217 nan 8.250 nan 0.000 0.458 4 V N 2.002 121.806 119.914 -0.183 0.000 2.932 4 V HA 0.350 4.470 4.120 -0.001 0.000 0.307 4 V C -0.903 175.051 176.094 -0.232 0.000 1.147 4 V CA -0.937 61.208 62.300 -0.259 0.000 0.951 4 V CB 2.083 33.634 31.823 -0.453 0.000 1.031 4 V HN 0.749 nan 8.190 nan 0.000 0.426 5 R N 2.804 123.183 120.500 -0.202 0.000 2.402 5 R HA 0.536 4.876 4.340 -0.001 0.000 0.290 5 R C -1.079 175.196 176.300 -0.042 0.000 1.321 5 R CA -0.373 55.672 56.100 -0.093 0.000 1.283 5 R CB 1.251 31.503 30.300 -0.080 0.000 1.111 5 R HN 0.605 nan 8.270 nan 0.000 0.578 6 V N 6.666 126.535 119.914 -0.076 0.000 2.506 6 V HA 0.009 4.129 4.120 -0.001 0.000 0.296 6 V C -1.555 174.626 176.094 0.144 0.000 1.004 6 V CA -0.516 61.784 62.300 -0.000 0.000 1.150 6 V CB 0.142 31.949 31.823 -0.027 0.000 0.911 6 V HN 0.675 nan 8.190 nan 0.000 0.476 7 P HA 0.044 nan 4.420 nan 0.000 0.268 7 P C 0.261 177.664 177.300 0.172 0.000 1.205 7 P CA -0.055 63.158 63.100 0.190 0.000 0.771 7 P CB 0.923 32.729 31.700 0.177 0.000 0.858 8 D N 1.003 121.531 120.400 0.212 0.000 2.347 8 D HA -0.004 4.635 4.640 -0.001 0.000 0.215 8 D C -0.276 176.216 176.300 0.320 0.000 0.976 8 D CA 0.632 54.745 54.000 0.189 0.000 0.884 8 D CB -0.191 40.734 40.800 0.208 0.000 0.915 8 D HN 0.132 nan 8.370 nan 0.000 0.526 9 F N 0.172 120.132 119.950 0.016 0.000 2.480 9 F HA 0.385 4.912 4.527 -0.001 0.000 0.329 9 F C 0.334 176.148 175.800 0.023 0.000 1.091 9 F CA -1.538 56.471 58.000 0.014 0.000 0.972 9 F CB 1.860 40.872 39.000 0.020 0.000 1.150 9 F HN -0.358 nan 8.300 nan 0.000 0.467 10 S N 2.196 117.934 115.700 0.063 0.000 2.422 10 S HA 0.200 4.670 4.470 -0.001 0.000 0.298 10 S C 0.328 174.972 174.600 0.073 0.000 1.118 10 S CA -0.479 57.752 58.200 0.053 0.000 1.083 10 S CB 0.535 63.733 63.200 -0.003 0.000 0.971 10 S HN 0.755 nan 8.310 nan 0.000 0.478 11 D N 4.803 125.252 120.400 0.082 0.000 2.429 11 D HA 0.177 4.817 4.640 -0.001 0.000 0.242 11 D C 0.355 176.687 176.300 0.053 0.000 1.076 11 D CA 0.897 54.940 54.000 0.070 0.000 0.955 11 D CB 0.102 40.941 40.800 0.065 0.000 1.076 11 D HN 0.557 nan 8.370 nan 0.000 0.448 12 K N -0.152 120.279 120.400 0.052 0.000 2.118 12 K HA 0.303 4.622 4.320 -0.001 0.000 0.240 12 K C -0.253 176.391 176.600 0.074 0.000 1.035 12 K CA -0.342 55.976 56.287 0.053 0.000 0.899 12 K CB 0.704 33.233 32.500 0.048 0.000 1.085 12 K HN -0.018 nan 8.250 nan 0.000 0.498 13 K N 1.070 121.521 120.400 0.086 0.000 2.375 13 K HA 0.341 4.660 4.320 -0.001 0.000 0.249 13 K C -1.234 175.475 176.600 0.182 0.000 0.942 13 K CA -0.722 55.634 56.287 0.115 0.000 0.806 13 K CB 1.332 33.875 32.500 0.071 0.000 1.227 13 K HN 0.405 nan 8.250 nan 0.000 0.430 14 F N 1.864 121.856 119.950 0.071 0.000 2.415 14 F HA 0.306 4.833 4.527 -0.001 0.000 0.348 14 F C 0.432 176.321 175.800 0.148 0.000 1.119 14 F CA -0.378 57.689 58.000 0.113 0.000 1.069 14 F CB 1.025 40.101 39.000 0.127 0.000 1.124 14 F HN 0.522 nan 8.300 nan 0.000 0.472 15 S N 2.780 118.150 115.700 -0.549 0.000 2.722 15 S HA 0.355 4.824 4.470 -0.001 0.000 0.292 15 S C -0.211 174.162 174.600 -0.377 0.000 1.135 15 S CA -0.565 57.436 58.200 -0.333 0.000 1.003 15 S CB 1.453 64.545 63.200 -0.179 0.000 1.067 15 S HN 0.626 nan 8.310 nan 0.000 0.546 16 D N -0.474 119.827 120.400 -0.165 0.000 2.561 16 D HA 0.149 4.789 4.640 -0.001 0.000 0.232 16 D C 0.976 177.052 176.300 -0.373 0.000 1.198 16 D CA -0.360 53.474 54.000 -0.276 0.000 0.826 16 D CB -0.275 40.389 40.800 -0.227 0.000 0.992 16 D HN 0.527 nan 8.370 nan 0.000 0.490 17 R N 0.220 120.630 120.500 -0.150 0.000 2.189 17 R HA -0.010 4.330 4.340 -0.001 0.000 0.218 17 R C 1.573 177.846 176.300 -0.045 0.000 1.074 17 R CA 0.956 57.045 56.100 -0.018 0.000 0.991 17 R CB -0.223 30.137 30.300 0.100 0.000 0.883 17 R HN 0.478 nan 8.270 nan 0.000 0.457 18 W N 2.038 123.275 121.300 -0.105 0.000 2.465 18 W HA -0.148 4.512 4.660 -0.001 0.000 0.268 18 W C 0.798 177.211 176.519 -0.177 0.000 1.242 18 W CA 0.649 57.707 57.345 -0.477 0.000 1.248 18 W CB -0.345 28.932 29.460 -0.306 0.000 1.118 18 W HN 0.022 nan 8.180 nan 0.000 0.587 19 R N -1.039 118.940 120.500 -0.868 0.000 2.546 19 R HA 0.104 4.444 4.340 -0.001 0.000 0.320 19 R C 1.362 177.589 176.300 -0.123 0.000 1.021 19 R CA -0.427 55.296 56.100 -0.628 0.000 1.088 19 R CB -1.374 28.006 30.300 -1.534 0.000 1.278 19 R HN -0.004 nan 8.270 nan 0.000 0.557 20 Y N 0.069 120.283 120.300 -0.143 0.000 2.242 20 Y HA 0.043 4.593 4.550 -0.001 0.000 0.291 20 Y C 0.317 176.284 175.900 0.110 0.000 1.137 20 Y CA 0.477 58.572 58.100 -0.009 0.000 1.181 20 Y CB 0.324 38.782 38.460 -0.004 0.000 0.989 20 Y HN 0.339 nan 8.280 nan 0.000 0.527 21 C N -0.010 119.394 119.300 0.173 0.000 3.239 21 C HA 0.699 5.158 4.460 -0.001 0.000 0.317 21 C C -1.286 173.541 174.990 -0.271 0.000 1.310 21 C CA -0.587 58.426 59.018 -0.008 0.000 1.371 21 C CB 0.828 28.644 27.740 0.127 0.000 1.714 21 C HN 0.047 nan 8.230 nan 0.000 0.473 22 V N 2.066 121.669 119.914 -0.518 0.000 3.007 22 V HA 0.904 5.023 4.120 -0.001 0.000 0.311 22 V C 0.528 176.395 176.094 -0.378 0.000 1.120 22 V CA -0.135 61.752 62.300 -0.689 0.000 0.980 22 V CB 1.272 32.343 31.823 -1.253 0.000 1.033 22 V HN 1.245 nan 8.190 nan 0.000 0.429 23 G N 0.075 108.709 108.800 -0.277 0.000 2.528 23 G HA2 0.632 4.591 3.960 -0.001 0.000 0.289 23 G HA3 0.632 4.591 3.960 -0.001 0.000 0.289 23 G C -0.387 174.298 174.900 -0.358 0.000 1.192 23 G CA 0.160 45.114 45.100 -0.244 0.000 0.921 23 G HN 1.131 nan 8.290 nan 0.000 0.512 24 T N -1.705 112.555 114.554 -0.491 0.000 2.792 24 T HA 0.629 4.979 4.350 -0.001 0.000 0.303 24 T C 0.454 174.964 174.700 -0.317 0.000 1.310 24 T CA 0.319 62.292 62.100 -0.212 0.000 1.007 24 T CB 1.112 70.111 68.868 0.218 0.000 1.335 24 T HN 1.038 nan 8.240 nan 0.000 0.504 25 G N 1.338 110.119 108.800 -0.032 0.000 2.616 25 G HA2 0.490 4.449 3.960 -0.001 0.000 0.268 25 G HA3 0.490 4.449 3.960 -0.001 0.000 0.268 25 G C 0.090 174.893 174.900 -0.162 0.000 1.213 25 G CA -0.832 44.192 45.100 -0.127 0.000 0.926 25 G HN 1.053 nan 8.290 nan 0.000 0.523 26 R N 0.020 120.314 120.500 -0.343 0.000 2.619 26 R HA -0.036 4.303 4.340 -0.001 0.000 0.268 26 R C 0.831 176.965 176.300 -0.277 0.000 0.990 26 R CA -0.212 55.671 56.100 -0.361 0.000 1.092 26 R CB 0.225 30.002 30.300 -0.872 0.000 0.935 26 R HN 0.407 nan 8.270 nan 0.000 0.415 27 L N 2.552 123.667 121.223 -0.180 0.000 2.263 27 L HA -0.168 4.172 4.340 -0.001 0.000 0.216 27 L C 2.463 179.128 176.870 -0.341 0.000 1.111 27 L CA 1.673 56.398 54.840 -0.193 0.000 0.773 27 L CB -0.778 41.203 42.059 -0.130 0.000 0.906 27 L HN 1.045 nan 8.230 nan 0.000 0.439 28 G N 0.172 108.765 108.800 -0.345 0.000 2.422 28 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 28 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 28 G C 1.567 176.218 174.900 -0.414 0.000 1.140 28 G CA 0.254 45.134 45.100 -0.366 0.000 0.775 28 G HN 0.296 nan 8.290 nan 0.000 0.545 29 L N 0.746 121.722 121.223 -0.412 0.000 2.456 29 L HA 0.061 4.400 4.340 -0.001 0.000 0.224 29 L C 2.997 179.495 176.870 -0.620 0.000 1.148 29 L CA 0.450 55.072 54.840 -0.363 0.000 0.825 29 L CB -0.166 41.763 42.059 -0.216 0.000 0.937 29 L HN 0.294 nan 8.230 nan 0.000 0.450 30 A N -0.247 122.008 122.820 -0.942 0.000 2.239 30 A HA 0.030 4.349 4.320 -0.001 0.000 0.209 30 A C 2.064 179.280 177.584 -0.614 0.000 1.171 30 A CA 0.614 51.829 52.037 -1.369 0.000 0.768 30 A CB -0.349 18.050 19.000 -1.002 0.000 0.790 30 A HN 0.416 nan 8.150 nan 0.000 0.478 31 L N -0.833 120.108 121.223 -0.471 0.000 2.446 31 L HA 0.006 4.346 4.340 -0.001 0.000 0.219 31 L C 0.838 177.586 176.870 -0.204 0.000 1.116 31 L CA 0.076 54.708 54.840 -0.346 0.000 0.844 31 L CB -0.207 41.575 42.059 -0.462 0.000 0.970 31 L HN 0.438 nan 8.230 nan 0.000 0.457 32 Q N 0.786 120.489 119.800 -0.163 0.000 2.337 32 Q HA -0.061 4.279 4.340 -0.001 0.000 0.270 32 Q C 0.879 176.899 176.000 0.033 0.000 1.002 32 Q CA 0.127 55.902 55.803 -0.046 0.000 0.888 32 Q CB 1.318 30.056 28.738 -0.001 0.000 1.222 32 Q HN 0.100 nan 8.270 nan 0.000 0.400 33 K N 2.570 122.982 120.400 0.019 0.000 2.032 33 K HA -0.283 4.037 4.320 -0.001 0.000 0.209 33 K C 1.647 178.286 176.600 0.065 0.000 1.048 33 K CA 1.958 58.267 56.287 0.036 0.000 0.927 33 K CB 0.133 32.641 32.500 0.013 0.000 0.712 33 K HN 0.595 nan 8.250 nan 0.000 0.441 34 E N -0.192 120.040 120.200 0.053 0.000 2.097 34 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 34 E C 1.813 178.473 176.600 0.099 0.000 1.000 34 E CA 1.703 58.129 56.400 0.043 0.000 0.804 34 E CB -0.403 29.306 29.700 0.015 0.000 0.740 34 E HN 0.497 nan 8.360 nan 0.000 0.454 35 Y N 0.243 120.555 120.300 0.020 0.000 2.114 35 Y HA -0.183 4.366 4.550 -0.001 0.000 0.284 35 Y C 2.061 178.053 175.900 0.154 0.000 1.143 35 Y CA 2.142 60.298 58.100 0.093 0.000 1.135 35 Y CB -0.159 38.347 38.460 0.076 0.000 0.980 35 Y HN 0.062 nan 8.280 nan 0.000 0.499 36 I N 0.262 121.070 120.570 0.396 0.000 2.315 36 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 36 I C 2.122 178.319 176.117 0.134 0.000 1.117 36 I CA 1.562 63.023 61.300 0.269 0.000 1.404 36 I CB -0.344 37.776 38.000 0.199 0.000 1.071 36 I HN 0.386 nan 8.210 nan 0.000 0.419 37 E N 0.210 120.470 120.200 0.100 0.000 2.058 37 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 37 E C 2.079 178.732 176.600 0.087 0.000 0.997 37 E CA 1.968 58.407 56.400 0.065 0.000 0.801 37 E CB -0.220 29.493 29.700 0.023 0.000 0.746 37 E HN 0.473 nan 8.360 nan 0.000 0.450 38 T N 1.816 116.422 114.554 0.087 0.000 2.821 38 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 38 T C 1.921 176.736 174.700 0.192 0.000 1.046 38 T CA 0.592 62.781 62.100 0.148 0.000 1.139 38 T CB -0.163 68.760 68.868 0.091 0.000 0.871 38 T HN 0.101 nan 8.240 nan 0.000 0.454 39 L N 0.451 121.709 121.223 0.058 0.000 2.017 39 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 39 L C 2.597 179.404 176.870 -0.105 0.000 1.073 39 L CA 1.668 56.367 54.840 -0.234 0.000 0.745 39 L CB -0.262 41.618 42.059 -0.299 0.000 0.894 39 L HN 0.239 nan 8.230 nan 0.000 0.432 40 K N -1.078 119.320 120.400 -0.002 0.000 1.991 40 K HA -0.285 4.034 4.320 -0.001 0.000 0.212 40 K C 2.038 178.668 176.600 0.051 0.000 1.049 40 K CA 2.108 58.404 56.287 0.015 0.000 0.932 40 K CB -0.593 31.936 32.500 0.047 0.000 0.717 40 K HN 0.210 nan 8.250 nan 0.000 0.441 41 Y N 1.866 122.157 120.300 -0.015 0.000 2.069 41 Y HA -0.331 4.219 4.550 -0.001 0.000 0.278 41 Y C 1.982 177.908 175.900 0.045 0.000 1.175 41 Y CA 1.535 59.636 58.100 0.001 0.000 1.134 41 Y CB -0.660 37.782 38.460 -0.031 0.000 0.965 41 Y HN -0.200 nan 8.280 nan 0.000 0.498 42 V N 0.841 120.716 119.914 -0.065 0.000 2.407 42 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 42 V C 2.454 178.480 176.094 -0.113 0.000 1.055 42 V CA 2.195 64.455 62.300 -0.066 0.000 1.049 42 V CB -0.592 31.293 31.823 0.105 0.000 0.662 42 V HN 0.299 nan 8.190 nan 0.000 0.455 43 K N 0.122 120.450 120.400 -0.121 0.000 2.283 43 K HA -0.116 4.204 4.320 -0.001 0.000 0.202 43 K C 1.928 178.447 176.600 -0.136 0.000 1.048 43 K CA 0.994 57.198 56.287 -0.139 0.000 0.948 43 K CB -0.189 32.225 32.500 -0.144 0.000 0.742 43 K HN 0.620 nan 8.250 nan 0.000 0.458 44 E N 0.097 120.226 120.200 -0.118 0.000 2.427 44 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 44 E C 1.261 177.799 176.600 -0.104 0.000 1.028 44 E CA 0.386 56.732 56.400 -0.089 0.000 0.864 44 E CB 0.153 29.826 29.700 -0.044 0.000 0.813 44 E HN 0.260 nan 8.360 nan 0.000 0.514 45 N N -0.114 118.492 118.700 -0.157 0.000 2.460 45 N HA 0.161 4.900 4.740 -0.001 0.000 0.193 45 N C 0.137 175.520 175.510 -0.213 0.000 1.080 45 N CA 0.445 53.403 53.050 -0.153 0.000 0.869 45 N CB 1.429 39.833 38.487 -0.138 0.000 1.201 45 N HN 0.030 nan 8.380 nan 0.000 0.457 46 I N 0.906 121.302 120.570 -0.289 0.000 2.499 46 I HA 0.123 4.293 4.170 -0.001 0.000 0.288 46 I C -0.805 175.016 176.117 -0.494 0.000 1.048 46 I CA -0.674 60.358 61.300 -0.446 0.000 1.062 46 I CB 2.542 40.120 38.000 -0.703 0.000 1.238 46 I HN -0.266 nan 8.210 nan 0.000 0.426 47 D N 6.440 126.566 120.400 -0.458 0.000 2.845 47 D HA 0.205 4.845 4.640 -0.001 0.000 0.235 47 D C -0.330 175.725 176.300 -0.410 0.000 1.158 47 D CA -0.037 53.743 54.000 -0.366 0.000 0.990 47 D CB -0.232 40.411 40.800 -0.261 0.000 1.094 47 D HN 0.137 nan 8.370 nan 0.000 0.486 48 F N 1.144 120.911 119.950 -0.304 0.000 2.529 48 F HA 0.088 4.615 4.527 -0.001 0.000 0.365 48 F C 2.000 177.570 175.800 -0.383 0.000 1.102 48 F CA -0.204 57.593 58.000 -0.338 0.000 1.271 48 F CB 1.025 39.822 39.000 -0.339 0.000 1.120 48 F HN -0.030 nan 8.300 nan 0.000 0.579 49 K N 2.586 122.862 120.400 -0.207 0.000 2.166 49 K HA 0.040 4.359 4.320 -0.001 0.000 0.201 49 K C -0.465 175.701 176.600 -0.724 0.000 1.052 49 K CA 1.008 57.025 56.287 -0.450 0.000 0.969 49 K CB 0.172 32.408 32.500 -0.440 0.000 0.761 49 K HN 0.465 nan 8.250 nan 0.000 0.459 50 Y N -0.905 119.091 120.300 -0.506 0.000 2.605 50 Y HA 0.498 5.048 4.550 -0.001 0.000 0.343 50 Y C -0.511 175.124 175.900 -0.441 0.000 1.036 50 Y CA -1.097 56.710 58.100 -0.488 0.000 1.065 50 Y CB 1.856 40.036 38.460 -0.467 0.000 1.288 50 Y HN -0.216 nan 8.280 nan 0.000 0.481 51 I N 2.194 122.583 120.570 -0.301 0.000 2.499 51 I HA 0.463 4.632 4.170 -0.001 0.000 0.288 51 I C -1.319 174.677 176.117 -0.201 0.000 1.048 51 I CA -0.822 60.245 61.300 -0.389 0.000 1.062 51 I CB 1.031 38.598 38.000 -0.721 0.000 1.238 51 I HN 0.527 nan 8.210 nan 0.000 0.426 52 R N 5.883 126.293 120.500 -0.150 0.000 2.393 52 R HA 0.769 5.109 4.340 -0.001 0.000 0.315 52 R C -1.064 175.243 176.300 0.011 0.000 0.952 52 R CA -0.441 55.610 56.100 -0.082 0.000 0.842 52 R CB 1.696 31.836 30.300 -0.266 0.000 1.163 52 R HN 0.869 nan 8.270 nan 0.000 0.450 53 G N 2.647 111.483 108.800 0.060 0.000 2.684 53 G HA2 0.412 4.371 3.960 -0.001 0.000 0.290 53 G HA3 0.412 4.371 3.960 -0.001 0.000 0.290 53 G C -1.128 173.826 174.900 0.090 0.000 1.425 53 G CA -0.540 44.583 45.100 0.039 0.000 0.822 53 G HN 0.586 nan 8.290 nan 0.000 0.482 54 H N -0.945 118.237 119.070 0.186 0.000 2.497 54 H HA 0.570 5.125 4.556 -0.001 0.000 0.331 54 H C 1.505 176.831 175.328 -0.003 0.000 1.457 54 H CA 0.194 56.267 56.048 0.043 0.000 1.459 54 H CB 0.743 30.619 29.762 0.192 0.000 1.728 54 H HN 1.529 nan 8.280 nan 0.000 0.691 55 G N -0.284 108.581 108.800 0.108 0.000 2.159 55 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.256 55 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.256 55 G C 1.154 176.092 174.900 0.063 0.000 0.977 55 G CA 0.666 45.821 45.100 0.093 0.000 0.652 55 G HN 0.572 nan 8.290 nan 0.000 0.531 56 L N 0.091 121.360 121.223 0.078 0.000 2.051 56 L HA 0.066 4.406 4.340 -0.001 0.000 0.214 56 L C 2.237 179.185 176.870 0.130 0.000 1.076 56 L CA 2.719 57.623 54.840 0.108 0.000 0.758 56 L CB -0.258 41.925 42.059 0.206 0.000 0.890 56 L HN 0.414 nan 8.230 nan 0.000 0.433 57 L N -1.069 120.249 121.223 0.159 0.000 2.628 57 L HA 0.112 4.452 4.340 -0.001 0.000 0.229 57 L C 0.859 177.871 176.870 0.236 0.000 1.137 57 L CA -0.647 54.311 54.840 0.197 0.000 0.909 57 L CB -0.285 41.912 42.059 0.229 0.000 1.137 57 L HN 0.215 nan 8.230 nan 0.000 0.470 58 C N 0.487 119.929 119.300 0.237 0.000 2.649 58 C HA -0.022 4.438 4.460 -0.001 0.000 0.377 58 C C 1.934 177.051 174.990 0.212 0.000 1.321 58 C CA -0.538 58.651 59.018 0.286 0.000 2.368 58 C CB 0.627 28.586 27.740 0.365 0.000 2.597 58 C HN 0.452 nan 8.230 nan 0.000 0.678 59 D N 0.847 121.375 120.400 0.212 0.000 2.312 59 D HA -0.114 4.525 4.640 -0.001 0.000 0.211 59 D C 1.645 178.025 176.300 0.133 0.000 0.964 59 D CA 1.062 55.161 54.000 0.164 0.000 0.877 59 D CB -0.245 40.648 40.800 0.154 0.000 0.924 59 D HN 0.743 nan 8.370 nan 0.000 0.515 60 D N 0.932 121.404 120.400 0.120 0.000 2.144 60 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 60 D C 2.029 178.431 176.300 0.170 0.000 0.978 60 D CA 0.519 54.578 54.000 0.100 0.000 0.833 60 D CB -0.514 40.292 40.800 0.011 0.000 0.961 60 D HN 0.084 nan 8.370 nan 0.000 0.470 61 V N 0.731 120.725 119.914 0.133 0.000 2.809 61 V HA 0.043 4.162 4.120 -0.001 0.000 0.256 61 V C 1.832 178.054 176.094 0.215 0.000 1.080 61 V CA 1.024 63.444 62.300 0.200 0.000 1.102 61 V CB -1.202 30.665 31.823 0.074 0.000 0.705 61 V HN 0.552 nan 8.190 nan 0.000 0.475 62 G N 0.368 109.250 108.800 0.136 0.000 2.366 62 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.299 62 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.299 62 G C 0.570 175.479 174.900 0.016 0.000 1.020 62 G CA 0.803 45.943 45.100 0.066 0.000 1.026 62 G HN 0.498 nan 8.290 nan 0.000 0.512 63 I N -1.463 119.135 120.570 0.047 0.000 2.277 63 I HA 0.031 4.201 4.170 -0.001 0.000 0.243 63 I C 1.455 177.564 176.117 -0.013 0.000 1.094 63 I CA 0.586 61.863 61.300 -0.038 0.000 1.393 63 I CB -0.039 37.976 38.000 0.025 0.000 1.078 63 I HN 0.347 nan 8.210 nan 0.000 0.417 64 Y N 2.805 123.110 120.300 0.008 0.000 2.452 64 Y HA 0.389 4.938 4.550 -0.001 0.000 0.348 64 Y C 0.133 176.021 175.900 -0.019 0.000 0.985 64 Y CA -0.380 57.724 58.100 0.006 0.000 1.214 64 Y CB 0.141 38.653 38.460 0.086 0.000 1.136 64 Y HN -0.006 nan 8.280 nan 0.000 0.523 65 R N 3.004 123.112 120.500 -0.653 0.000 2.905 65 R HA 0.547 4.886 4.340 -0.001 0.000 0.260 65 R C -1.350 174.592 176.300 -0.597 0.000 1.086 65 R CA -1.106 54.739 56.100 -0.426 0.000 0.978 65 R CB 1.597 31.796 30.300 -0.167 0.000 1.215 65 R HN 0.704 nan 8.270 nan 0.000 0.480 66 E N 0.271 120.289 120.200 -0.304 0.000 2.290 66 E HA 0.319 4.669 4.350 -0.001 0.000 0.274 66 E C -1.335 175.183 176.600 -0.136 0.000 0.889 66 E CA -0.759 55.508 56.400 -0.221 0.000 0.760 66 E CB 2.262 31.891 29.700 -0.119 0.000 1.206 66 E HN 0.332 nan 8.360 nan 0.000 0.419 67 D N 1.680 122.012 120.400 -0.113 0.000 2.192 67 D HA 0.286 4.926 4.640 -0.001 0.000 0.246 67 D C -0.578 175.685 176.300 -0.062 0.000 1.042 67 D CA -0.510 53.431 54.000 -0.099 0.000 0.847 67 D CB 2.129 42.865 40.800 -0.106 0.000 1.186 67 D HN 0.207 nan 8.370 nan 0.000 0.461 68 V N -0.252 119.629 119.914 -0.056 0.000 2.347 68 V HA 0.559 4.679 4.120 -0.001 0.000 0.280 68 V C 0.101 176.175 176.094 -0.034 0.000 1.021 68 V CA -0.872 61.407 62.300 -0.035 0.000 0.847 68 V CB 1.174 32.980 31.823 -0.028 0.000 0.990 68 V HN 0.320 nan 8.190 nan 0.000 0.444 69 V N 3.464 123.364 119.914 -0.024 0.000 2.294 69 V HA 0.929 5.048 4.120 -0.001 0.000 0.258 69 V C 0.945 177.031 176.094 -0.013 0.000 1.080 69 V CA 0.468 62.755 62.300 -0.021 0.000 1.128 69 V CB -0.836 30.977 31.823 -0.018 0.000 1.323 69 V HN 1.957 nan 8.190 nan 0.000 0.498 70 G N 2.734 111.526 108.800 -0.013 0.000 2.972 70 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.265 70 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.265 70 G C 0.324 175.221 174.900 -0.005 0.000 1.506 70 G CA 0.532 45.627 45.100 -0.008 0.000 1.016 70 G HN 0.495 nan 8.290 nan 0.000 0.563 71 D N 1.432 121.831 120.400 -0.001 0.000 2.389 71 D HA 0.197 4.837 4.640 -0.001 0.000 0.206 71 D C 0.761 177.064 176.300 0.005 0.000 1.055 71 D CA 0.377 54.378 54.000 0.003 0.000 0.856 71 D CB 0.702 41.505 40.800 0.005 0.000 0.957 71 D HN 0.349 nan 8.370 nan 0.000 0.509 72 E N 0.971 121.173 120.200 0.003 0.000 2.290 72 E HA 0.179 4.529 4.350 -0.001 0.000 0.277 72 E C -0.909 175.692 176.600 0.002 0.000 1.035 72 E CA -0.076 56.327 56.400 0.006 0.000 0.873 72 E CB 1.138 30.841 29.700 0.004 0.000 1.029 72 E HN -0.272 nan 8.360 nan 0.000 0.419 73 V N 6.213 126.132 119.914 0.008 0.000 2.305 73 V HA 0.282 4.401 4.120 -0.001 0.000 0.275 73 V C -0.386 175.711 176.094 0.005 0.000 1.020 73 V CA -0.740 61.562 62.300 0.004 0.000 0.811 73 V CB 0.965 32.798 31.823 0.017 0.000 1.031 73 V HN 0.581 nan 8.190 nan 0.000 0.439 74 K N 6.412 126.804 120.400 -0.014 0.000 2.138 74 K HA 0.553 4.872 4.320 -0.001 0.000 0.263 74 K C -2.603 173.945 176.600 -0.087 0.000 0.965 74 K CA -1.724 54.549 56.287 -0.023 0.000 0.868 74 K CB 1.997 34.491 32.500 -0.010 0.000 1.083 74 K HN 0.349 nan 8.250 nan 0.000 0.443 75 P HA 0.159 nan 4.420 nan 0.000 0.281 75 P C -1.240 175.742 177.300 -0.529 0.000 1.249 75 P CA -0.320 62.541 63.100 -0.399 0.000 0.810 75 P CB 0.606 32.108 31.700 -0.331 0.000 1.008 76 F N 2.293 121.739 119.950 -0.840 0.000 2.539 76 F HA 0.425 4.951 4.527 -0.001 0.000 0.318 76 F C -1.200 174.093 175.800 -0.845 0.000 1.135 76 F CA -0.928 56.661 58.000 -0.686 0.000 0.915 76 F CB 1.299 40.051 39.000 -0.414 0.000 1.176 76 F HN 0.169 nan 8.300 nan 0.000 0.440 77 Y N 4.466 124.155 120.300 -1.019 0.000 2.385 77 Y HA 0.287 4.837 4.550 -0.001 0.000 0.341 77 Y C 0.039 175.178 175.900 -1.268 0.000 0.965 77 Y CA -0.716 56.807 58.100 -0.961 0.000 1.180 77 Y CB 0.614 38.572 38.460 -0.838 0.000 1.139 77 Y HN 0.508 nan 8.280 nan 0.000 0.502 78 N N 3.149 121.468 118.700 -0.634 0.000 2.426 78 N HA 0.256 4.996 4.740 -0.001 0.000 0.257 78 N C -0.755 174.450 175.510 -0.509 0.000 1.002 78 N CA -0.366 52.471 53.050 -0.354 0.000 0.942 78 N CB 0.314 38.783 38.487 -0.029 0.000 1.112 78 N HN 0.490 nan 8.380 nan 0.000 0.499 79 F N 0.782 120.668 119.950 -0.106 0.000 2.639 79 F HA 0.181 4.707 4.527 -0.001 0.000 0.302 79 F C 1.885 177.686 175.800 0.002 0.000 1.097 79 F CA -0.311 57.624 58.000 -0.108 0.000 1.294 79 F CB 0.394 39.141 39.000 -0.423 0.000 1.027 79 F HN 0.395 nan 8.300 nan 0.000 0.550 80 T N -0.378 114.230 114.554 0.091 0.000 2.699 80 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 80 T C 1.558 176.358 174.700 0.167 0.000 1.036 80 T CA 1.777 63.917 62.100 0.066 0.000 1.147 80 T CB -0.291 68.517 68.868 -0.100 0.000 0.862 80 T HN 0.203 nan 8.240 nan 0.000 0.446 81 Y N 1.201 121.521 120.300 0.034 0.000 2.231 81 Y HA 0.117 4.667 4.550 -0.001 0.000 0.294 81 Y C 2.255 178.120 175.900 -0.059 0.000 1.120 81 Y CA -0.547 57.538 58.100 -0.024 0.000 1.141 81 Y CB -1.072 37.354 38.460 -0.057 0.000 1.022 81 Y HN 0.241 nan 8.280 nan 0.000 0.523 82 I N -0.985 119.665 120.570 0.134 0.000 2.567 82 I HA -0.163 4.006 4.170 -0.001 0.000 0.257 82 I C 1.606 177.740 176.117 0.028 0.000 1.184 82 I CA 1.100 62.352 61.300 -0.081 0.000 1.451 82 I CB -0.907 37.077 38.000 -0.027 0.000 1.089 82 I HN -0.071 nan 8.210 nan 0.000 0.441 83 D N 1.245 121.785 120.400 0.233 0.000 2.077 83 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 83 D C 2.312 178.732 176.300 0.200 0.000 0.986 83 D CA 1.298 55.480 54.000 0.304 0.000 0.829 83 D CB -0.312 40.662 40.800 0.289 0.000 0.983 83 D HN 0.313 nan 8.370 nan 0.000 0.453 84 R N 0.367 120.943 120.500 0.126 0.000 2.083 84 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 84 R C 2.407 178.672 176.300 -0.057 0.000 1.137 84 R CA 1.034 57.167 56.100 0.055 0.000 0.951 84 R CB -0.372 29.963 30.300 0.058 0.000 0.851 84 R HN 0.201 nan 8.270 nan 0.000 0.434 85 I N -0.210 120.255 120.570 -0.175 0.000 2.113 85 I HA -0.314 3.856 4.170 -0.001 0.000 0.238 85 I C 2.170 178.008 176.117 -0.465 0.000 1.070 85 I CA 1.626 62.660 61.300 -0.444 0.000 1.332 85 I CB -0.422 37.223 38.000 -0.591 0.000 1.044 85 I HN 0.210 nan 8.210 nan 0.000 0.402 86 F N 0.749 120.461 119.950 -0.398 0.000 2.293 86 F HA -0.210 4.317 4.527 -0.001 0.000 0.300 86 F C 2.205 177.875 175.800 -0.218 0.000 1.086 86 F CA 0.356 58.112 58.000 -0.407 0.000 1.375 86 F CB -0.202 38.563 39.000 -0.393 0.000 1.045 86 F HN 0.151 nan 8.300 nan 0.000 0.516 87 D N 0.118 120.629 120.400 0.186 0.000 2.117 87 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 87 D C 2.330 178.679 176.300 0.081 0.000 0.987 87 D CA 1.758 55.874 54.000 0.195 0.000 0.829 87 D CB -0.319 40.602 40.800 0.201 0.000 0.961 87 D HN 0.170 nan 8.370 nan 0.000 0.460 88 S N -0.511 115.203 115.700 0.023 0.000 2.453 88 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 88 S C 1.887 176.571 174.600 0.139 0.000 1.005 88 S CA 0.260 58.484 58.200 0.040 0.000 0.949 88 S CB -0.426 62.772 63.200 -0.003 0.000 0.774 88 S HN 0.037 nan 8.310 nan 0.000 0.510 89 F N 2.089 121.999 119.950 -0.067 0.000 2.163 89 F HA 0.275 4.802 4.527 -0.001 0.000 0.297 89 F C 2.139 177.806 175.800 -0.222 0.000 1.094 89 F CA -0.086 57.814 58.000 -0.167 0.000 1.290 89 F CB -0.895 37.948 39.000 -0.261 0.000 1.017 89 F HN 0.216 nan 8.300 nan 0.000 0.483 90 L N -0.605 120.613 121.223 -0.008 0.000 2.156 90 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 90 L C 2.335 179.181 176.870 -0.040 0.000 1.095 90 L CA 1.162 55.951 54.840 -0.085 0.000 0.770 90 L CB -0.693 41.313 42.059 -0.088 0.000 0.914 90 L HN 0.151 nan 8.230 nan 0.000 0.439 91 E N 1.166 121.370 120.200 0.006 0.000 2.085 91 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 91 E C 2.186 178.778 176.600 -0.014 0.000 0.994 91 E CA 1.323 57.729 56.400 0.010 0.000 0.801 91 E CB 0.001 29.720 29.700 0.032 0.000 0.743 91 E HN 0.502 nan 8.360 nan 0.000 0.453 92 I N -0.293 120.266 120.570 -0.018 0.000 3.111 92 I HA -0.009 4.160 4.170 -0.001 0.000 0.272 92 I C 1.144 177.201 176.117 -0.101 0.000 1.268 92 I CA 0.652 61.922 61.300 -0.049 0.000 1.467 92 I CB 0.078 38.050 38.000 -0.046 0.000 1.087 92 I HN 0.343 nan 8.210 nan 0.000 0.467 93 G N 2.504 111.232 108.800 -0.121 0.000 2.325 93 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.248 93 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.248 93 G C -0.283 174.463 174.900 -0.256 0.000 1.108 93 G CA -0.159 44.841 45.100 -0.167 0.000 0.881 93 G HN 0.357 nan 8.290 nan 0.000 0.494 94 I N -0.315 120.064 120.570 -0.318 0.000 2.607 94 I HA 0.588 4.757 4.170 -0.001 0.000 0.290 94 I C -0.259 175.501 176.117 -0.595 0.000 1.129 94 I CA -1.350 59.666 61.300 -0.473 0.000 1.042 94 I CB 1.144 38.843 38.000 -0.502 0.000 1.242 94 I HN 0.059 nan 8.210 nan 0.000 0.421 95 R N 7.472 127.483 120.500 -0.815 0.000 2.500 95 R HA 0.519 4.858 4.340 -0.001 0.000 0.277 95 R C -2.609 173.161 176.300 -0.883 0.000 1.026 95 R CA -1.991 53.533 56.100 -0.959 0.000 1.058 95 R CB 0.766 30.318 30.300 -1.246 0.000 1.078 95 R HN 0.363 nan 8.270 nan 0.000 0.509 96 P HA 0.166 nan 4.420 nan 0.000 0.292 96 P C -0.852 176.201 177.300 -0.412 0.000 1.287 96 P CA -0.285 62.336 63.100 -0.799 0.000 0.800 96 P CB 0.486 31.368 31.700 -1.364 0.000 0.945 97 F N 4.837 124.618 119.950 -0.283 0.000 2.467 97 F HA 0.145 4.671 4.527 -0.001 0.000 0.349 97 F C 0.197 175.894 175.800 -0.172 0.000 1.182 97 F CA -0.952 56.898 58.000 -0.250 0.000 1.279 97 F CB 0.230 39.078 39.000 -0.253 0.000 1.626 97 F HN 0.017 nan 8.300 nan 0.000 0.596 98 V N 3.439 123.371 119.914 0.030 0.000 2.752 98 V HA -0.166 3.953 4.120 -0.001 0.000 0.306 98 V C 0.372 176.657 176.094 0.318 0.000 1.099 98 V CA 0.492 62.871 62.300 0.133 0.000 1.240 98 V CB 0.625 32.419 31.823 -0.048 0.000 0.887 98 V HN 0.633 nan 8.190 nan 0.000 0.499 99 E N 4.316 124.704 120.200 0.314 0.000 2.331 99 E HA 0.354 4.704 4.350 -0.001 0.000 0.243 99 E C -1.008 175.752 176.600 0.267 0.000 0.925 99 E CA -0.892 55.683 56.400 0.291 0.000 0.760 99 E CB 1.117 30.936 29.700 0.198 0.000 1.254 99 E HN 0.616 nan 8.360 nan 0.000 0.419 100 I N 3.489 124.276 120.570 0.363 0.000 2.668 100 I HA 0.268 4.437 4.170 -0.001 0.000 0.285 100 I C 0.889 177.188 176.117 0.304 0.000 1.168 100 I CA 1.452 62.967 61.300 0.358 0.000 1.424 100 I CB 0.807 39.061 38.000 0.423 0.000 1.377 100 I HN 0.699 nan 8.210 nan 0.000 0.560 101 G N 4.349 113.279 108.800 0.216 0.000 2.347 101 G HA2 0.050 4.010 3.960 -0.001 0.000 0.477 101 G HA3 0.050 4.010 3.960 -0.001 0.000 0.477 101 G C -0.697 174.089 174.900 -0.190 0.000 1.349 101 G CA -1.065 44.029 45.100 -0.010 0.000 1.000 101 G HN 0.229 nan 8.290 nan 0.000 0.605 102 F N -0.161 119.811 119.950 0.038 0.000 2.173 102 F HA 0.739 5.265 4.527 -0.000 0.000 0.219 102 F C 1.551 177.547 175.800 0.327 0.000 0.794 102 F CA -0.520 57.375 58.000 -0.175 0.000 1.131 102 F CB 0.256 39.186 39.000 -0.117 0.000 2.087 102 F HN 0.212 nan 8.300 nan 0.000 0.628 103 M N 2.994 123.030 119.600 0.727 0.000 2.084 103 M HA 0.257 4.737 4.480 -0.001 0.000 0.351 103 M C -2.355 174.185 176.300 0.399 0.000 1.240 103 M CA -2.283 53.385 55.300 0.613 0.000 1.083 103 M CB 0.511 33.440 32.600 0.548 0.000 1.593 103 M HN 0.063 nan 8.290 nan 0.000 0.463 104 P HA -0.007 nan 4.420 nan 0.000 0.268 104 P C 0.406 177.828 177.300 0.203 0.000 1.208 104 P CA -0.121 63.132 63.100 0.255 0.000 0.777 104 P CB 0.884 32.717 31.700 0.222 0.000 0.875 105 K N 2.093 122.609 120.400 0.193 0.000 2.002 105 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 105 K C 1.539 178.224 176.600 0.141 0.000 1.048 105 K CA 1.731 58.107 56.287 0.148 0.000 0.930 105 K CB -0.435 32.142 32.500 0.127 0.000 0.714 105 K HN 0.462 nan 8.250 nan 0.000 0.438 106 K N 0.726 121.245 120.400 0.199 0.000 2.611 106 K HA 0.053 4.373 4.320 -0.001 0.000 0.193 106 K C 1.425 178.132 176.600 0.178 0.000 1.026 106 K CA 0.211 56.628 56.287 0.217 0.000 1.063 106 K CB 0.140 32.822 32.500 0.303 0.000 0.839 106 K HN 0.076 nan 8.250 nan 0.000 0.505 107 L N -0.934 120.332 121.223 0.071 0.000 2.948 107 L HA 0.235 4.574 4.340 -0.001 0.000 0.259 107 L C 0.565 177.445 176.870 0.017 0.000 1.136 107 L CA -0.215 54.614 54.840 -0.019 0.000 0.959 107 L CB 0.393 42.346 42.059 -0.177 0.000 1.370 107 L HN 0.011 nan 8.230 nan 0.000 0.552 108 A N 0.382 123.233 122.820 0.053 0.000 2.492 108 A HA 0.179 4.498 4.320 -0.001 0.000 0.236 108 A C 1.264 178.851 177.584 0.005 0.000 1.078 108 A CA 0.743 52.806 52.037 0.042 0.000 0.773 108 A CB 0.378 19.419 19.000 0.068 0.000 1.023 108 A HN 0.363 nan 8.150 nan 0.000 0.504 109 S N 0.527 116.212 115.700 -0.024 0.000 2.506 109 S HA 0.430 4.899 4.470 -0.001 0.000 0.219 109 S C 0.903 175.478 174.600 -0.042 0.000 1.031 109 S CA 0.540 58.717 58.200 -0.038 0.000 0.911 109 S CB -0.132 63.028 63.200 -0.067 0.000 0.812 109 S HN 1.400 nan 8.310 nan 0.000 0.497 110 G N 0.820 109.594 108.800 -0.044 0.000 3.262 110 G HA2 0.494 4.453 3.960 -0.001 0.000 0.229 110 G HA3 0.494 4.453 3.960 -0.001 0.000 0.229 110 G C 0.227 175.108 174.900 -0.032 0.000 1.280 110 G CA 0.195 45.264 45.100 -0.051 0.000 0.951 110 G HN 0.413 nan 8.290 nan 0.000 0.589 111 T N -2.907 111.621 114.554 -0.043 0.000 3.087 111 T HA 0.260 4.609 4.350 -0.001 0.000 0.283 111 T C 0.699 175.365 174.700 -0.057 0.000 0.956 111 T CA -0.041 62.037 62.100 -0.036 0.000 0.894 111 T CB 0.160 69.008 68.868 -0.033 0.000 1.160 111 T HN 0.426 nan 8.240 nan 0.000 0.532 112 Q N 2.903 122.657 119.800 -0.077 0.000 2.289 112 Q HA 0.336 4.675 4.340 -0.001 0.000 0.273 112 Q C -0.241 175.679 176.000 -0.132 0.000 1.029 112 Q CA 0.439 56.176 55.803 -0.111 0.000 0.896 112 Q CB 0.526 29.188 28.738 -0.128 0.000 1.182 112 Q HN 0.632 nan 8.270 nan 0.000 0.385 113 T N -0.217 114.230 114.554 -0.178 0.000 2.888 113 T HA 0.722 5.072 4.350 -0.001 0.000 0.288 113 T C -0.740 173.725 174.700 -0.393 0.000 1.063 113 T CA -0.844 61.109 62.100 -0.244 0.000 1.010 113 T CB 1.774 70.537 68.868 -0.174 0.000 1.214 113 T HN 0.410 nan 8.240 nan 0.000 0.533 114 V N 0.928 120.498 119.914 -0.573 0.000 2.962 114 V HA 0.805 4.924 4.120 -0.001 0.000 0.313 114 V C -1.280 174.358 176.094 -0.760 0.000 1.099 114 V CA -1.023 60.773 62.300 -0.839 0.000 0.971 114 V CB 0.730 31.730 31.823 -1.371 0.000 1.028 114 V HN 1.102 nan 8.190 nan 0.000 0.430 115 F N 2.706 122.359 119.950 -0.495 0.000 2.183 115 F HA -0.270 4.257 4.527 -0.001 0.000 0.318 115 F C 0.589 176.195 175.800 -0.323 0.000 0.914 115 F CA 0.904 58.623 58.000 -0.469 0.000 0.912 115 F CB -0.943 37.457 39.000 -1.001 0.000 4.135 115 F HN 0.836 nan 8.300 nan 0.000 0.137 116 Y N 2.038 122.329 120.300 -0.015 0.000 2.274 116 Y HA -0.167 4.383 4.550 -0.001 0.000 0.290 116 Y C 1.841 177.811 175.900 0.117 0.000 1.145 116 Y CA 1.929 60.062 58.100 0.055 0.000 1.203 116 Y CB -0.306 38.231 38.460 0.128 0.000 0.984 116 Y HN 0.458 nan 8.280 nan 0.000 0.533 117 W N 1.060 122.303 121.300 -0.094 0.000 3.180 117 W HA 0.265 4.925 4.660 -0.000 0.000 0.254 117 W C -0.496 175.985 176.519 -0.063 0.000 1.318 117 W CA 0.427 57.647 57.345 -0.209 0.000 1.608 117 W CB -1.343 28.086 29.460 -0.052 0.000 1.124 117 W HN 0.189 nan 8.180 nan 0.000 0.694 118 E N 0.595 120.710 120.200 -0.141 0.000 2.393 118 E HA -0.116 4.234 4.350 -0.001 0.000 0.169 118 E C 0.625 177.192 176.600 -0.055 0.000 1.591 118 E CA 0.550 56.866 56.400 -0.141 0.000 0.661 118 E CB -1.309 28.349 29.700 -0.071 0.000 1.097 118 E HN 0.355 nan 8.360 nan 0.000 0.356 119 G N 2.108 110.780 108.800 -0.213 0.000 2.353 119 G HA2 0.176 4.135 3.960 -0.001 0.000 0.284 119 G HA3 0.176 4.135 3.960 -0.001 0.000 0.284 119 G C 0.037 174.853 174.900 -0.139 0.000 1.172 119 G CA -0.521 44.579 45.100 0.000 0.000 0.854 119 G HN 0.295 nan 8.290 nan 0.000 0.485 120 N N 1.801 120.539 118.700 0.063 0.000 2.468 120 N HA -0.007 4.732 4.740 -0.001 0.000 0.265 120 N C 0.620 176.209 175.510 0.133 0.000 1.199 120 N CA -0.175 52.916 53.050 0.068 0.000 0.928 120 N CB 1.520 40.097 38.487 0.149 0.000 1.059 120 N HN 0.079 nan 8.380 nan 0.000 0.467 121 V N 2.539 122.492 119.914 0.066 0.000 3.444 121 V HA 0.004 4.124 4.120 -0.001 0.000 0.308 121 V C 0.818 177.102 176.094 0.316 0.000 1.371 121 V CA 0.167 62.621 62.300 0.257 0.000 1.141 121 V CB -0.290 31.512 31.823 -0.035 0.000 1.037 121 V HN 0.792 nan 8.190 nan 0.000 0.433 122 T N -0.610 114.047 114.554 0.172 0.000 2.943 122 T HA 0.539 4.889 4.350 -0.001 0.000 0.284 122 T C -2.607 172.104 174.700 0.018 0.000 1.015 122 T CA -2.145 59.933 62.100 -0.038 0.000 1.042 122 T CB 2.165 70.986 68.868 -0.078 0.000 1.055 122 T HN 0.055 nan 8.240 nan 0.000 0.500 123 P HA 0.301 nan 4.420 nan 0.000 0.274 123 P C -2.651 174.503 177.300 -0.243 0.000 1.246 123 P CA -1.776 61.234 63.100 -0.150 0.000 0.795 123 P CB -0.467 31.141 31.700 -0.153 0.000 1.006 124 P HA 0.056 nan 4.420 nan 0.000 0.268 124 P C 0.417 177.564 177.300 -0.256 0.000 1.205 124 P CA 0.031 62.903 63.100 -0.379 0.000 0.771 124 P CB 0.638 32.005 31.700 -0.555 0.000 0.858 125 K N 1.391 121.730 120.400 -0.101 0.000 2.525 125 K HA -0.020 4.300 4.320 -0.001 0.000 0.192 125 K C -0.033 176.577 176.600 0.016 0.000 1.029 125 K CA 0.760 57.031 56.287 -0.027 0.000 1.029 125 K CB -0.116 32.384 32.500 -0.000 0.000 0.814 125 K HN 0.354 nan 8.250 nan 0.000 0.503 126 D N -1.117 119.281 120.400 -0.003 0.000 2.312 126 D HA 0.005 4.645 4.640 -0.001 0.000 0.229 126 D C -0.381 175.983 176.300 0.107 0.000 1.337 126 D CA -0.366 53.688 54.000 0.089 0.000 0.964 126 D CB -0.289 40.568 40.800 0.095 0.000 1.456 126 D HN -0.077 nan 8.370 nan 0.000 0.547 127 Y N 1.151 121.506 120.300 0.091 0.000 2.384 127 Y HA -0.121 4.428 4.550 -0.001 0.000 0.289 127 Y C 2.219 178.249 175.900 0.217 0.000 1.152 127 Y CA 0.952 59.138 58.100 0.142 0.000 1.258 127 Y CB 0.246 38.752 38.460 0.078 0.000 0.979 127 Y HN 0.401 nan 8.280 nan 0.000 0.549 128 E N 0.595 120.970 120.200 0.292 0.000 2.047 128 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 128 E C 1.982 178.710 176.600 0.213 0.000 0.987 128 E CA 1.151 57.684 56.400 0.222 0.000 0.799 128 E CB -0.111 29.688 29.700 0.165 0.000 0.752 128 E HN 0.439 nan 8.360 nan 0.000 0.449 129 K N -0.071 120.449 120.400 0.201 0.000 2.097 129 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 129 K C 2.022 178.745 176.600 0.205 0.000 1.049 129 K CA 1.156 57.561 56.287 0.198 0.000 0.933 129 K CB -0.310 32.288 32.500 0.164 0.000 0.717 129 K HN 0.307 nan 8.250 nan 0.000 0.442 130 W N 1.315 122.619 121.300 0.006 0.000 2.358 130 W HA -0.164 4.495 4.660 -0.000 0.000 0.303 130 W C 2.009 178.554 176.519 0.044 0.000 1.208 130 W CA 1.593 58.928 57.345 -0.017 0.000 1.274 130 W CB -0.475 28.934 29.460 -0.084 0.000 1.138 130 W HN 0.045 nan 8.180 nan 0.000 0.515 131 S N 0.854 116.683 115.700 0.214 0.000 2.368 131 S HA -0.192 4.278 4.470 -0.001 0.000 0.225 131 S C 1.411 175.987 174.600 -0.040 0.000 1.030 131 S CA 1.943 60.191 58.200 0.081 0.000 0.999 131 S CB -0.533 62.782 63.200 0.192 0.000 0.844 131 S HN 0.239 nan 8.310 nan 0.000 0.459 132 D N 1.145 121.565 120.400 0.035 0.000 2.178 132 D HA -0.039 4.601 4.640 -0.001 0.000 0.202 132 D C 1.979 178.217 176.300 -0.102 0.000 0.974 132 D CA 0.489 54.504 54.000 0.026 0.000 0.841 132 D CB -0.330 40.560 40.800 0.150 0.000 0.953 132 D HN 0.360 nan 8.370 nan 0.000 0.478 133 L N 0.956 122.130 121.223 -0.083 0.000 1.976 133 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 133 L C 2.405 179.046 176.870 -0.381 0.000 1.071 133 L CA 1.166 55.902 54.840 -0.174 0.000 0.746 133 L CB -0.336 41.661 42.059 -0.103 0.000 0.890 133 L HN -0.105 nan 8.230 nan 0.000 0.432 134 V N 0.473 120.108 119.914 -0.465 0.000 2.282 134 V HA -0.356 3.763 4.120 -0.001 0.000 0.249 134 V C 2.543 178.428 176.094 -0.348 0.000 1.057 134 V CA 2.225 64.264 62.300 -0.434 0.000 1.032 134 V CB -0.628 30.913 31.823 -0.471 0.000 0.645 134 V HN 0.467 nan 8.190 nan 0.000 0.447 135 K N 0.038 120.262 120.400 -0.294 0.000 2.097 135 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 135 K C 2.266 178.713 176.600 -0.255 0.000 1.049 135 K CA 1.376 57.494 56.287 -0.281 0.000 0.933 135 K CB -0.404 32.019 32.500 -0.129 0.000 0.717 135 K HN 0.493 nan 8.250 nan 0.000 0.442 136 A N 0.882 123.532 122.820 -0.283 0.000 1.930 136 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 136 A C 2.321 179.796 177.584 -0.182 0.000 1.175 136 A CA 1.219 53.086 52.037 -0.284 0.000 0.627 136 A CB -0.466 18.002 19.000 -0.888 0.000 0.815 136 A HN 0.058 nan 8.150 nan 0.000 0.443 137 V N -0.002 119.750 119.914 -0.270 0.000 2.270 137 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 137 V C 2.557 178.255 176.094 -0.659 0.000 1.043 137 V CA 1.886 63.974 62.300 -0.353 0.000 1.014 137 V CB -0.789 30.832 31.823 -0.338 0.000 0.645 137 V HN 0.566 nan 8.190 nan 0.000 0.447 138 L N -0.815 120.117 121.223 -0.484 0.000 2.042 138 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 138 L C 2.694 179.419 176.870 -0.242 0.000 1.076 138 L CA 1.596 56.231 54.840 -0.341 0.000 0.749 138 L CB -0.907 40.919 42.059 -0.388 0.000 0.893 138 L HN 0.412 nan 8.230 nan 0.000 0.432 139 H N -1.480 117.488 119.070 -0.171 0.000 2.387 139 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 139 H C 2.230 177.469 175.328 -0.149 0.000 1.090 139 H CA 1.643 57.614 56.048 -0.127 0.000 1.332 139 H CB -0.339 29.356 29.762 -0.112 0.000 1.386 139 H HN 0.442 nan 8.280 nan 0.000 0.516 140 H N 0.233 119.164 119.070 -0.231 0.000 2.326 140 H HA -0.104 4.452 4.556 -0.001 0.000 0.301 140 H C 2.138 177.389 175.328 -0.128 0.000 1.081 140 H CA 1.112 56.915 56.048 -0.408 0.000 1.334 140 H CB -0.276 28.769 29.762 -1.195 0.000 1.385 140 H HN 0.277 nan 8.280 nan 0.000 0.504 141 F N 0.580 120.467 119.950 -0.105 0.000 2.069 141 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 141 F C 2.757 178.517 175.800 -0.067 0.000 1.113 141 F CA 0.222 58.284 58.000 0.103 0.000 1.214 141 F CB -0.075 39.128 39.000 0.339 0.000 0.978 141 F HN 0.157 nan 8.300 nan 0.000 0.474 142 I N -0.128 120.505 120.570 0.105 0.000 2.208 142 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 142 I C 2.668 178.742 176.117 -0.072 0.000 1.097 142 I CA 1.467 62.765 61.300 -0.003 0.000 1.363 142 I CB -1.627 36.380 38.000 0.011 0.000 1.051 142 I HN 0.131 nan 8.210 nan 0.000 0.413 143 S N 0.480 116.097 115.700 -0.139 0.000 2.368 143 S HA -0.227 4.243 4.470 -0.001 0.000 0.225 143 S C 2.249 176.681 174.600 -0.280 0.000 1.030 143 S CA 1.777 59.855 58.200 -0.202 0.000 0.999 143 S CB -0.068 62.985 63.200 -0.244 0.000 0.844 143 S HN 0.533 nan 8.310 nan 0.000 0.459 144 R N -1.348 118.874 120.500 -0.462 0.000 2.128 144 R HA 0.107 4.447 4.340 -0.001 0.000 0.211 144 R C 1.424 177.430 176.300 -0.490 0.000 1.067 144 R CA 0.999 56.756 56.100 -0.572 0.000 1.010 144 R CB -0.361 29.395 30.300 -0.906 0.000 0.922 144 R HN 0.553 nan 8.270 nan 0.000 0.457 145 Y N 0.275 120.540 120.300 -0.058 0.000 2.462 145 Y HA 0.381 4.930 4.550 -0.001 0.000 0.261 145 Y C 0.724 176.566 175.900 -0.097 0.000 1.146 145 Y CA 0.018 58.088 58.100 -0.050 0.000 1.283 145 Y CB 1.053 39.495 38.460 -0.031 0.000 1.090 145 Y HN 0.357 nan 8.280 nan 0.000 0.526 146 G N 1.062 109.859 108.800 -0.005 0.000 2.722 146 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.686 146 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.686 146 G C 0.115 174.973 174.900 -0.070 0.000 1.282 146 G CA -0.219 44.860 45.100 -0.034 0.000 0.817 146 G HN 0.237 nan 8.290 nan 0.000 0.605 147 I N 0.537 121.069 120.570 -0.064 0.000 2.361 147 I HA -0.032 4.137 4.170 -0.001 0.000 0.251 147 I C 2.198 178.256 176.117 -0.099 0.000 1.133 147 I CA 2.583 63.836 61.300 -0.077 0.000 1.413 147 I CB -0.218 37.757 38.000 -0.043 0.000 1.073 147 I HN 0.822 nan 8.210 nan 0.000 0.424 148 E N -0.033 120.122 120.200 -0.076 0.000 2.110 148 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 148 E C 1.958 178.491 176.600 -0.112 0.000 0.988 148 E CA 1.070 57.428 56.400 -0.070 0.000 0.804 148 E CB 0.000 29.675 29.700 -0.043 0.000 0.745 148 E HN 0.467 nan 8.360 nan 0.000 0.458 149 E N 0.130 120.237 120.200 -0.156 0.000 2.008 149 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 149 E C 2.256 178.490 176.600 -0.609 0.000 0.986 149 E CA 0.953 57.210 56.400 -0.239 0.000 0.807 149 E CB -0.385 29.217 29.700 -0.163 0.000 0.766 149 E HN 0.126 nan 8.360 nan 0.000 0.450 150 V N 1.996 121.407 119.914 -0.837 0.000 2.370 150 V HA -0.269 3.851 4.120 -0.001 0.000 0.252 150 V C 2.650 178.403 176.094 -0.567 0.000 1.068 150 V CA 1.465 63.041 62.300 -1.208 0.000 1.061 150 V CB -0.608 30.875 31.823 -0.567 0.000 0.656 150 V HN 0.267 nan 8.190 nan 0.000 0.455 151 L N -0.545 120.516 121.223 -0.269 0.000 2.447 151 L HA -0.190 4.149 4.340 -0.001 0.000 0.225 151 L C 2.254 179.114 176.870 -0.016 0.000 1.148 151 L CA 1.444 56.241 54.840 -0.072 0.000 0.808 151 L CB -0.377 41.654 42.059 -0.046 0.000 0.928 151 L HN 0.403 nan 8.230 nan 0.000 0.448 152 K N -1.567 118.795 120.400 -0.064 0.000 2.367 152 K HA 0.007 4.327 4.320 -0.001 0.000 0.194 152 K C -0.451 176.331 176.600 0.303 0.000 1.027 152 K CA -0.132 56.224 56.287 0.116 0.000 1.075 152 K CB 0.283 32.863 32.500 0.133 0.000 0.845 152 K HN 0.086 nan 8.250 nan 0.000 0.529 153 W N 4.130 125.397 121.300 -0.056 0.000 2.332 153 W HA 0.253 4.912 4.660 -0.001 0.000 0.306 153 W C -2.350 173.918 176.519 -0.418 0.000 1.149 153 W CA -3.533 53.660 57.345 -0.255 0.000 1.271 153 W CB -0.130 29.079 29.460 -0.418 0.000 1.243 153 W HN -0.120 nan 8.180 nan 0.000 0.459 154 P HA 0.307 nan 4.420 nan 0.000 0.276 154 P C -1.076 176.092 177.300 -0.221 0.000 1.244 154 P CA -0.230 62.672 63.100 -0.330 0.000 0.801 154 P CB 1.110 32.168 31.700 -1.069 0.000 1.006 155 F N 0.050 120.256 119.950 0.426 0.000 2.434 155 F HA 0.315 4.842 4.527 -0.001 0.000 0.355 155 F C 0.928 177.106 175.800 0.630 0.000 1.115 155 F CA -0.617 57.670 58.000 0.478 0.000 1.010 155 F CB 1.537 40.743 39.000 0.344 0.000 1.234 155 F HN 0.255 nan 8.300 nan 0.000 0.439 156 E N 4.124 124.801 120.200 0.795 0.000 2.259 156 E HA 0.326 4.675 4.350 -0.001 0.000 0.281 156 E C -0.710 176.183 176.600 0.488 0.000 1.027 156 E CA -0.581 56.231 56.400 0.688 0.000 0.838 156 E CB 0.851 30.920 29.700 0.615 0.000 1.066 156 E HN 0.370 nan 8.360 nan 0.000 0.401 157 I N 6.553 127.388 120.570 0.441 0.000 2.301 157 I HA 0.109 4.279 4.170 -0.001 0.000 0.292 157 I C 0.553 177.018 176.117 0.579 0.000 1.046 157 I CA 0.064 61.647 61.300 0.471 0.000 1.282 157 I CB -0.819 37.408 38.000 0.378 0.000 1.409 157 I HN 0.813 nan 8.210 nan 0.000 0.484 158 W N 4.888 126.326 121.300 0.230 0.000 3.082 158 W HA -0.303 4.357 4.660 -0.001 0.000 0.313 158 W C -0.653 175.876 176.519 0.016 0.000 0.322 158 W CA 0.141 57.557 57.345 0.118 0.000 0.459 158 W CB -0.222 29.290 29.460 0.088 0.000 2.841 158 W HN 0.663 nan 8.180 nan 0.000 0.416 159 N N 0.696 119.318 118.700 -0.129 0.000 2.287 159 N HA 0.245 4.984 4.740 -0.001 0.000 0.289 159 N C -1.036 174.358 175.510 -0.193 0.000 1.066 159 N CA 0.193 53.122 53.050 -0.201 0.000 0.841 159 N CB 1.080 39.313 38.487 -0.424 0.000 1.599 159 N HN 0.315 nan 8.380 nan 0.000 0.476 160 E N 1.530 121.492 120.200 -0.397 0.000 2.038 160 E HA -0.181 4.168 4.350 -0.001 0.000 0.181 160 E C -1.633 174.784 176.600 -0.304 0.000 1.383 160 E CA 0.159 56.275 56.400 -0.474 0.000 0.677 160 E CB -0.347 29.026 29.700 -0.545 0.000 1.051 160 E HN 0.566 nan 8.360 nan 0.000 0.317 161 P HA -0.177 nan 4.420 nan 0.000 0.239 161 P C 0.649 177.621 177.300 -0.546 0.000 1.184 161 P CA 0.962 63.813 63.100 -0.415 0.000 0.760 161 P CB 0.067 31.127 31.700 -1.067 0.000 0.884 162 N N -0.071 118.044 118.700 -0.976 0.000 2.467 162 N HA -0.011 4.729 4.740 -0.001 0.000 0.184 162 N C 0.321 175.678 175.510 -0.255 0.000 1.106 162 N CA 0.181 52.626 53.050 -1.008 0.000 0.892 162 N CB -0.250 37.368 38.487 -1.449 0.000 0.969 162 N HN 0.228 nan 8.380 nan 0.000 0.454 163 L N 0.945 122.113 121.223 -0.091 0.000 2.317 163 L HA 0.308 4.647 4.340 -0.001 0.000 0.281 163 L C 1.218 178.154 176.870 0.111 0.000 1.024 163 L CA -0.736 54.142 54.840 0.064 0.000 0.810 163 L CB 1.996 44.174 42.059 0.198 0.000 1.240 163 L HN -0.157 nan 8.230 nan 0.000 0.427 164 K N 1.174 121.601 120.400 0.045 0.000 2.209 164 K HA -0.177 4.143 4.320 -0.001 0.000 0.204 164 K C 1.133 177.685 176.600 -0.080 0.000 1.048 164 K CA 1.285 57.571 56.287 -0.002 0.000 0.940 164 K CB 0.119 32.602 32.500 -0.027 0.000 0.729 164 K HN 0.540 nan 8.250 nan 0.000 0.451 165 E N 0.099 120.193 120.200 -0.176 0.000 2.152 165 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 165 E C 1.245 177.453 176.600 -0.654 0.000 0.983 165 E CA 1.043 57.154 56.400 -0.480 0.000 0.818 165 E CB -0.084 29.182 29.700 -0.725 0.000 0.758 165 E HN 0.300 nan 8.360 nan 0.000 0.467 166 F N -1.740 118.156 119.950 -0.089 0.000 2.714 166 F HA 0.241 4.768 4.527 -0.000 0.000 0.294 166 F C 0.529 176.620 175.800 0.484 0.000 1.120 166 F CA -0.002 57.997 58.000 -0.002 0.000 1.398 166 F CB 0.555 39.558 39.000 0.005 0.000 1.120 166 F HN -0.052 nan 8.300 nan 0.000 0.589 167 W N 1.712 123.134 121.300 0.203 0.000 3.042 167 W HA 0.296 4.957 4.660 0.000 0.000 0.337 167 W C -0.720 175.805 176.519 0.011 0.000 1.086 167 W CA -1.500 55.923 57.345 0.130 0.000 1.236 167 W CB 1.120 30.614 29.460 0.056 0.000 1.381 167 W HN -0.449 nan 8.180 nan 0.000 0.472 168 K N 5.326 125.476 120.400 -0.417 0.000 2.437 168 K HA -0.134 4.186 4.320 -0.001 0.000 0.277 168 K C 0.462 176.826 176.600 -0.393 0.000 1.073 168 K CA 1.408 57.436 56.287 -0.431 0.000 1.105 168 K CB 0.223 32.404 32.500 -0.531 0.000 0.881 168 K HN 0.529 nan 8.250 nan 0.000 0.475 169 D N 2.988 123.271 120.400 -0.195 0.000 2.955 169 D HA -0.285 4.355 4.640 -0.001 0.000 0.226 169 D C 0.130 176.407 176.300 -0.039 0.000 1.178 169 D CA 1.165 55.096 54.000 -0.114 0.000 0.808 169 D CB -1.158 39.562 40.800 -0.133 0.000 1.099 169 D HN 0.879 nan 8.370 nan 0.000 0.421 170 A N 0.061 122.894 122.820 0.022 0.000 2.783 170 A HA -0.281 4.039 4.320 -0.001 0.000 0.292 170 A C 0.471 178.233 177.584 0.296 0.000 1.495 170 A CA 1.250 53.432 52.037 0.243 0.000 0.787 170 A CB -1.178 17.973 19.000 0.252 0.000 1.017 170 A HN 0.399 nan 8.150 nan 0.000 0.516 171 D N 0.157 120.581 120.400 0.040 0.000 2.380 171 D HA 0.079 4.719 4.640 -0.001 0.000 0.270 171 D C 1.217 177.630 176.300 0.189 0.000 1.363 171 D CA 0.808 54.813 54.000 0.007 0.000 1.057 171 D CB 0.109 40.791 40.800 -0.197 0.000 1.096 171 D HN 0.746 nan 8.370 nan 0.000 0.524 172 E N 3.500 123.691 120.200 -0.015 0.000 2.070 172 E HA -0.259 4.090 4.350 -0.001 0.000 0.197 172 E C 1.649 177.807 176.600 -0.737 0.000 1.004 172 E CA 1.109 57.147 56.400 -0.603 0.000 0.805 172 E CB 0.180 29.174 29.700 -1.176 0.000 0.744 172 E HN 0.365 nan 8.360 nan 0.000 0.451 173 K N 0.033 120.173 120.400 -0.433 0.000 2.147 173 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 173 K C 2.088 178.595 176.600 -0.155 0.000 1.049 173 K CA 1.235 57.338 56.287 -0.307 0.000 0.936 173 K CB 0.111 32.526 32.500 -0.141 0.000 0.722 173 K HN 0.062 nan 8.250 nan 0.000 0.446 174 E N -0.169 120.023 120.200 -0.014 0.000 2.107 174 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 174 E C 1.712 178.493 176.600 0.301 0.000 0.982 174 E CA 0.776 57.257 56.400 0.135 0.000 0.809 174 E CB -0.255 29.512 29.700 0.112 0.000 0.756 174 E HN 0.368 nan 8.360 nan 0.000 0.459 175 Y N 0.682 121.162 120.300 0.300 0.000 2.128 175 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 175 Y C 2.046 178.024 175.900 0.130 0.000 1.154 175 Y CA 1.633 59.777 58.100 0.073 0.000 1.149 175 Y CB -0.776 37.692 38.460 0.013 0.000 0.976 175 Y HN -0.007 nan 8.280 nan 0.000 0.505 176 F N 0.349 120.137 119.950 -0.270 0.000 2.216 176 F HA -0.229 4.297 4.527 -0.000 0.000 0.300 176 F C 2.558 178.139 175.800 -0.366 0.000 1.085 176 F CA 1.190 58.812 58.000 -0.630 0.000 1.326 176 F CB -0.235 37.933 39.000 -1.387 0.000 1.027 176 F HN 0.050 nan 8.300 nan 0.000 0.497 177 K N 1.143 121.519 120.400 -0.039 0.000 2.103 177 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 177 K C 2.113 178.714 176.600 0.001 0.000 1.052 177 K CA 0.627 56.900 56.287 -0.024 0.000 0.945 177 K CB -0.104 32.306 32.500 -0.151 0.000 0.722 177 K HN 0.298 nan 8.250 nan 0.000 0.443 178 L N 0.404 121.639 121.223 0.019 0.000 2.005 178 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 178 L C 2.306 179.186 176.870 0.018 0.000 1.072 178 L CA 1.564 56.422 54.840 0.029 0.000 0.744 178 L CB -0.464 41.435 42.059 -0.268 0.000 0.895 178 L HN 0.286 nan 8.230 nan 0.000 0.433 179 Y N 1.012 121.178 120.300 -0.224 0.000 2.114 179 Y HA -0.388 4.162 4.550 -0.001 0.000 0.282 179 Y C 2.788 178.768 175.900 0.133 0.000 1.165 179 Y CA 2.494 60.552 58.100 -0.069 0.000 1.148 179 Y CB -0.137 38.272 38.460 -0.085 0.000 0.972 179 Y HN 0.121 nan 8.280 nan 0.000 0.504 180 K N -0.493 120.115 120.400 0.347 0.000 2.002 180 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 180 K C 1.897 178.578 176.600 0.135 0.000 1.048 180 K CA 1.866 58.322 56.287 0.282 0.000 0.930 180 K CB -0.422 32.289 32.500 0.353 0.000 0.714 180 K HN 0.271 nan 8.250 nan 0.000 0.438 181 V N 1.301 121.309 119.914 0.158 0.000 2.332 181 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 181 V C 2.207 178.439 176.094 0.230 0.000 1.055 181 V CA 2.329 64.754 62.300 0.209 0.000 1.038 181 V CB -0.661 31.368 31.823 0.344 0.000 0.651 181 V HN 0.499 nan 8.190 nan 0.000 0.450 182 T N 0.332 115.035 114.554 0.248 0.000 2.770 182 T HA -0.036 4.314 4.350 -0.001 0.000 0.263 182 T C 2.101 176.786 174.700 -0.024 0.000 1.039 182 T CA 1.350 63.570 62.100 0.201 0.000 1.142 182 T CB -0.435 68.616 68.868 0.306 0.000 0.868 182 T HN 0.541 nan 8.240 nan 0.000 0.435 183 A N 1.696 124.416 122.820 -0.168 0.000 1.978 183 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 183 A C 2.230 179.766 177.584 -0.081 0.000 1.170 183 A CA 1.864 53.772 52.037 -0.215 0.000 0.636 183 A CB -0.517 18.267 19.000 -0.360 0.000 0.810 183 A HN 0.483 nan 8.150 nan 0.000 0.448 184 K N -0.410 119.975 120.400 -0.025 0.000 2.031 184 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 184 K C 2.222 178.811 176.600 -0.019 0.000 1.049 184 K CA 1.052 57.337 56.287 -0.003 0.000 0.939 184 K CB -0.362 32.156 32.500 0.030 0.000 0.717 184 K HN 0.310 nan 8.250 nan 0.000 0.438 185 A N 1.746 124.560 122.820 -0.011 0.000 1.892 185 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 185 A C 2.123 179.636 177.584 -0.119 0.000 1.188 185 A CA 1.803 53.813 52.037 -0.047 0.000 0.631 185 A CB -0.733 18.239 19.000 -0.046 0.000 0.822 185 A HN 0.374 nan 8.150 nan 0.000 0.447 186 I N -0.568 119.911 120.570 -0.152 0.000 2.127 186 I HA -0.264 3.906 4.170 -0.001 0.000 0.241 186 I C 2.266 178.283 176.117 -0.166 0.000 1.075 186 I CA 1.489 62.652 61.300 -0.228 0.000 1.334 186 I CB -0.293 37.547 38.000 -0.268 0.000 1.040 186 I HN 0.173 nan 8.210 nan 0.000 0.405 187 K N 0.730 121.071 120.400 -0.098 0.000 2.280 187 K HA -0.176 4.143 4.320 -0.001 0.000 0.202 187 K C 1.835 178.407 176.600 -0.046 0.000 1.047 187 K CA 1.141 57.395 56.287 -0.055 0.000 0.942 187 K CB -0.284 32.201 32.500 -0.025 0.000 0.739 187 K HN 0.491 nan 8.250 nan 0.000 0.457 188 E N 0.295 120.462 120.200 -0.054 0.000 2.047 188 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 188 E C 2.024 178.608 176.600 -0.028 0.000 0.987 188 E CA 0.957 57.340 56.400 -0.028 0.000 0.799 188 E CB 0.091 29.781 29.700 -0.018 0.000 0.752 188 E HN -0.030 nan 8.360 nan 0.000 0.449 189 V N 1.058 120.913 119.914 -0.097 0.000 2.295 189 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 189 V C 1.093 177.156 176.094 -0.052 0.000 1.049 189 V CA 1.148 63.372 62.300 -0.128 0.000 1.024 189 V CB -0.284 31.297 31.823 -0.403 0.000 0.648 189 V HN 0.275 nan 8.190 nan 0.000 0.447 190 N N -0.928 117.731 118.700 -0.068 0.000 2.537 190 N HA 0.069 4.809 4.740 -0.001 0.000 0.281 190 N C 0.227 175.724 175.510 -0.022 0.000 1.097 190 N CA -0.252 52.780 53.050 -0.031 0.000 0.964 190 N CB 1.992 40.462 38.487 -0.030 0.000 1.588 190 N HN 0.250 nan 8.380 nan 0.000 0.511 191 E N 1.813 122.011 120.200 -0.004 0.000 2.401 191 E HA -0.035 4.315 4.350 -0.001 0.000 0.199 191 E C 0.334 176.949 176.600 0.025 0.000 1.023 191 E CA 0.947 57.351 56.400 0.008 0.000 0.859 191 E CB 0.290 29.998 29.700 0.013 0.000 0.780 191 E HN 0.431 nan 8.360 nan 0.000 0.523 192 N N -0.096 118.620 118.700 0.027 0.000 2.299 192 N HA 0.046 4.785 4.740 -0.001 0.000 0.187 192 N C -0.058 175.498 175.510 0.076 0.000 1.099 192 N CA 0.093 53.172 53.050 0.048 0.000 0.867 192 N CB 0.383 38.892 38.487 0.037 0.000 0.974 192 N HN 0.145 nan 8.380 nan 0.000 0.477 193 L N 1.854 123.118 121.223 0.069 0.000 2.490 193 L HA 0.049 4.388 4.340 -0.001 0.000 0.274 193 L C 0.628 177.625 176.870 0.211 0.000 1.201 193 L CA 0.301 55.224 54.840 0.139 0.000 0.869 193 L CB 0.394 42.479 42.059 0.044 0.000 1.123 193 L HN -0.224 nan 8.230 nan 0.000 0.484 194 K N 2.844 123.441 120.400 0.327 0.000 2.276 194 K HA 0.462 4.782 4.320 -0.001 0.000 0.283 194 K C -0.687 176.256 176.600 0.571 0.000 1.044 194 K CA -0.291 56.232 56.287 0.393 0.000 0.944 194 K CB 1.771 34.472 32.500 0.334 0.000 1.012 194 K HN 0.309 nan 8.250 nan 0.000 0.472 195 V N 1.631 121.815 119.914 0.450 0.000 2.925 195 V HA 0.856 4.975 4.120 -0.001 0.000 0.311 195 V C -0.641 175.383 176.094 -0.117 0.000 1.104 195 V CA -0.155 62.341 62.300 0.327 0.000 0.954 195 V CB 1.959 33.870 31.823 0.148 0.000 1.022 195 V HN 0.949 nan 8.190 nan 0.000 0.427 196 G N 2.548 111.061 108.800 -0.478 0.000 2.619 196 G HA2 0.862 4.822 3.960 -0.001 0.000 0.305 196 G HA3 0.862 4.822 3.960 -0.001 0.000 0.305 196 G C -0.418 174.429 174.900 -0.088 0.000 1.330 196 G CA 0.077 44.737 45.100 -0.733 0.000 0.789 196 G HN 1.657 nan 8.290 nan 0.000 0.487 197 G N -1.610 107.097 108.800 -0.155 0.000 2.500 197 G HA2 0.672 4.631 3.960 -0.001 0.000 0.299 197 G HA3 0.672 4.631 3.960 -0.001 0.000 0.299 197 G C -2.555 172.016 174.900 -0.547 0.000 1.242 197 G CA 0.342 45.299 45.100 -0.238 0.000 0.859 197 G HN 0.551 nan 8.290 nan 0.000 0.481 198 P HA 0.233 nan 4.420 nan 0.000 0.255 198 P C 0.932 178.028 177.300 -0.340 0.000 1.248 198 P CA 1.483 64.308 63.100 -0.458 0.000 0.807 198 P CB 0.948 32.454 31.700 -0.322 0.000 1.150 199 A N 0.177 122.847 122.820 -0.250 0.000 2.945 199 A HA -0.203 4.116 4.320 -0.001 0.000 0.251 199 A C 0.644 177.854 177.584 -0.624 0.000 1.355 199 A CA 0.740 52.589 52.037 -0.314 0.000 0.905 199 A CB -2.879 16.036 19.000 -0.141 0.000 1.104 199 A HN 0.513 nan 8.150 nan 0.000 0.733 200 I N -2.342 117.890 120.570 -0.563 0.000 3.269 200 I HA 0.556 4.725 4.170 -0.001 0.000 0.287 200 I C 0.812 176.591 176.117 -0.564 0.000 1.152 200 I CA -0.459 60.466 61.300 -0.624 0.000 1.263 200 I CB 0.829 38.480 38.000 -0.582 0.000 1.439 200 I HN 0.950 nan 8.210 nan 0.000 0.637 201 C N 1.255 120.314 119.300 -0.403 0.000 2.707 201 C HA 0.813 5.273 4.460 -0.001 0.000 0.313 201 C C 0.792 175.730 174.990 -0.087 0.000 1.209 201 C CA -0.347 58.558 59.018 -0.188 0.000 1.635 201 C CB 0.467 28.154 27.740 -0.087 0.000 2.206 201 C HN 1.239 nan 8.230 nan 0.000 0.485 202 G N 0.795 109.615 108.800 0.033 0.000 2.134 202 G HA2 0.427 4.387 3.960 -0.001 0.000 0.246 202 G HA3 0.427 4.387 3.960 -0.001 0.000 0.246 202 G C 1.190 176.119 174.900 0.049 0.000 1.024 202 G CA 0.715 45.859 45.100 0.072 0.000 0.895 202 G HN 2.781 nan 8.290 nan 0.000 0.420 203 G N 0.395 109.232 108.800 0.063 0.000 2.151 203 G HA2 0.318 4.277 3.960 -0.001 0.000 0.156 203 G HA3 0.318 4.277 3.960 -0.001 0.000 0.156 203 G C 0.386 175.344 174.900 0.097 0.000 1.017 203 G CA 0.696 45.847 45.100 0.084 0.000 0.686 203 G HN 2.302 nan 8.290 nan 0.000 0.503 204 A N -0.311 122.536 122.820 0.045 0.000 2.898 204 A HA 0.511 4.830 4.320 -0.001 0.000 0.192 204 A C 0.918 178.430 177.584 -0.122 0.000 1.090 204 A CA 0.893 52.911 52.037 -0.030 0.000 1.273 204 A CB 0.062 18.968 19.000 -0.157 0.000 1.224 204 A HN 0.083 nan 8.150 nan 0.000 0.561 205 D N -0.048 120.376 120.400 0.040 0.000 2.271 205 D HA -0.218 4.421 4.640 -0.001 0.000 0.207 205 D C 1.577 177.944 176.300 0.112 0.000 0.983 205 D CA 2.067 56.106 54.000 0.066 0.000 0.878 205 D CB -0.219 40.636 40.800 0.092 0.000 0.920 205 D HN 0.893 nan 8.370 nan 0.000 0.479 206 Y N -1.609 118.812 120.300 0.202 0.000 2.384 206 Y HA -0.160 4.389 4.550 -0.001 0.000 0.289 206 Y C 1.996 178.027 175.900 0.217 0.000 1.152 206 Y CA 0.336 58.535 58.100 0.165 0.000 1.258 206 Y CB -1.163 37.367 38.460 0.116 0.000 0.979 206 Y HN -0.068 nan 8.280 nan 0.000 0.549 207 W N 0.955 121.999 121.300 -0.426 0.000 2.363 207 W HA -0.080 4.579 4.660 -0.001 0.000 0.296 207 W C 2.154 178.753 176.519 0.133 0.000 1.212 207 W CA 1.847 59.090 57.345 -0.170 0.000 1.260 207 W CB -0.264 28.991 29.460 -0.341 0.000 1.131 207 W HN 0.099 nan 8.180 nan 0.000 0.530 208 I N -0.449 120.298 120.570 0.295 0.000 2.439 208 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 208 I C 2.053 178.326 176.117 0.260 0.000 1.139 208 I CA 1.210 62.679 61.300 0.281 0.000 1.438 208 I CB -0.458 37.621 38.000 0.131 0.000 1.085 208 I HN 0.002 nan 8.210 nan 0.000 0.427 209 E N 0.944 121.268 120.200 0.207 0.000 2.047 209 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 209 E C 1.649 178.353 176.600 0.174 0.000 0.987 209 E CA 1.331 57.827 56.400 0.161 0.000 0.799 209 E CB -0.007 29.786 29.700 0.155 0.000 0.752 209 E HN 0.463 nan 8.360 nan 0.000 0.449 210 D N 0.390 120.934 120.400 0.240 0.000 2.144 210 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 210 D C 1.761 178.106 176.300 0.075 0.000 0.978 210 D CA 0.657 54.801 54.000 0.241 0.000 0.833 210 D CB -0.319 40.706 40.800 0.375 0.000 0.961 210 D HN 0.107 nan 8.370 nan 0.000 0.470 211 F N 1.708 121.642 119.950 -0.026 0.000 2.134 211 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 211 F C 2.038 177.710 175.800 -0.213 0.000 1.097 211 F CA 1.092 58.892 58.000 -0.333 0.000 1.264 211 F CB -0.322 38.677 39.000 -0.003 0.000 1.001 211 F HN -0.138 nan 8.300 nan 0.000 0.479 212 L N -0.159 120.918 121.223 -0.244 0.000 2.131 212 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 212 L C 2.224 179.121 176.870 0.044 0.000 1.087 212 L CA 0.766 55.483 54.840 -0.204 0.000 0.767 212 L CB -0.762 41.330 42.059 0.055 0.000 0.917 212 L HN 0.131 nan 8.230 nan 0.000 0.441 213 N N 0.198 118.943 118.700 0.074 0.000 2.142 213 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 213 N C 1.756 177.306 175.510 0.066 0.000 1.023 213 N CA 1.208 54.354 53.050 0.160 0.000 0.852 213 N CB -0.332 38.247 38.487 0.153 0.000 0.998 213 N HN 0.198 nan 8.380 nan 0.000 0.424 214 F N 1.979 121.805 119.950 -0.207 0.000 2.095 214 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 214 F C 2.293 177.939 175.800 -0.256 0.000 1.104 214 F CA 1.173 58.993 58.000 -0.300 0.000 1.232 214 F CB -0.631 37.934 39.000 -0.725 0.000 0.987 214 F HN 0.005 nan 8.300 nan 0.000 0.475 215 C N -0.456 118.468 119.300 -0.626 0.000 2.446 215 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 215 C C 2.506 177.370 174.990 -0.208 0.000 1.275 215 C CA 0.974 59.641 59.018 -0.586 0.000 1.727 215 C CB -1.734 25.635 27.740 -0.618 0.000 2.010 215 C HN 0.679 nan 8.230 nan 0.000 0.486 216 Y N 2.106 122.369 120.300 -0.061 0.000 2.114 216 Y HA -0.179 4.370 4.550 -0.001 0.000 0.284 216 Y C 2.372 178.133 175.900 -0.231 0.000 1.143 216 Y CA 2.016 60.067 58.100 -0.083 0.000 1.135 216 Y CB -0.576 37.724 38.460 -0.268 0.000 0.980 216 Y HN 0.396 nan 8.280 nan 0.000 0.499 217 E N -0.508 119.525 120.200 -0.278 0.000 2.150 217 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 217 E C 1.594 177.993 176.600 -0.334 0.000 0.985 217 E CA 1.193 57.400 56.400 -0.323 0.000 0.814 217 E CB 0.016 29.645 29.700 -0.119 0.000 0.752 217 E HN 0.484 nan 8.360 nan 0.000 0.466 218 E N 0.317 120.260 120.200 -0.429 0.000 2.474 218 E HA 0.026 4.376 4.350 -0.001 0.000 0.195 218 E C -0.110 176.283 176.600 -0.345 0.000 1.039 218 E CA -0.140 56.013 56.400 -0.413 0.000 0.881 218 E CB 0.173 29.475 29.700 -0.663 0.000 0.970 218 E HN 0.165 nan 8.360 nan 0.000 0.486 219 N N 0.857 119.358 118.700 -0.331 0.000 2.727 219 N HA -0.149 4.590 4.740 -0.001 0.000 0.251 219 N C -1.074 174.336 175.510 -0.167 0.000 1.040 219 N CA 0.322 53.240 53.050 -0.220 0.000 0.712 219 N CB -0.880 37.499 38.487 -0.181 0.000 0.912 219 N HN -0.096 nan 8.380 nan 0.000 0.545 220 V N 2.330 122.116 119.914 -0.213 0.000 2.435 220 V HA 0.454 4.573 4.120 -0.001 0.000 0.290 220 V C -1.606 174.458 176.094 -0.049 0.000 1.030 220 V CA -1.176 61.057 62.300 -0.111 0.000 0.881 220 V CB 1.783 33.531 31.823 -0.124 0.000 0.983 220 V HN 0.137 nan 8.190 nan 0.000 0.445 221 P HA 0.249 nan 4.420 nan 0.000 0.271 221 P C -0.987 176.334 177.300 0.035 0.000 1.216 221 P CA 0.068 63.179 63.100 0.018 0.000 0.771 221 P CB 1.447 33.169 31.700 0.037 0.000 0.864 222 V N 3.177 123.021 119.914 -0.117 0.000 2.709 222 V HA 0.266 4.385 4.120 -0.001 0.000 0.308 222 V C 0.440 176.500 176.094 -0.058 0.000 1.062 222 V CA -0.253 61.972 62.300 -0.125 0.000 0.901 222 V CB 2.217 33.731 31.823 -0.516 0.000 1.003 222 V HN 0.521 nan 8.190 nan 0.000 0.425 223 D N 2.315 122.747 120.400 0.053 0.000 2.498 223 D HA 0.247 4.887 4.640 -0.001 0.000 0.223 223 D C -0.354 176.159 176.300 0.356 0.000 1.125 223 D CA 0.811 54.930 54.000 0.198 0.000 0.835 223 D CB 1.565 42.548 40.800 0.305 0.000 1.086 223 D HN 0.505 nan 8.370 nan 0.000 0.510 224 F N -1.108 118.965 119.950 0.204 0.000 2.746 224 F HA 0.423 4.950 4.527 -0.001 0.000 0.311 224 F C -1.727 174.253 175.800 0.299 0.000 1.135 224 F CA -1.346 56.789 58.000 0.224 0.000 0.954 224 F CB 0.547 39.720 39.000 0.288 0.000 1.276 224 F HN -0.386 nan 8.300 nan 0.000 0.440 225 V N 1.864 122.044 119.914 0.444 0.000 2.716 225 V HA 0.751 4.870 4.120 -0.001 0.000 0.304 225 V C -0.274 176.170 176.094 0.582 0.000 1.053 225 V CA -0.393 62.124 62.300 0.362 0.000 0.984 225 V CB 1.566 33.504 31.823 0.193 0.000 1.021 225 V HN 0.932 nan 8.190 nan 0.000 0.467 226 S N 3.990 119.920 115.700 0.382 0.000 2.538 226 S HA 0.802 5.271 4.470 -0.001 0.000 0.288 226 S C -0.831 173.877 174.600 0.180 0.000 1.108 226 S CA -0.719 57.711 58.200 0.384 0.000 0.971 226 S CB 1.226 64.660 63.200 0.389 0.000 1.041 226 S HN 0.852 nan 8.310 nan 0.000 0.483 227 R N 2.463 123.067 120.500 0.173 0.000 2.716 227 R HA 0.385 4.724 4.340 -0.001 0.000 0.271 227 R C -1.554 174.798 176.300 0.086 0.000 1.028 227 R CA -0.540 55.571 56.100 0.018 0.000 0.883 227 R CB 1.239 31.633 30.300 0.156 0.000 1.250 227 R HN 0.900 nan 8.270 nan 0.000 0.465 228 H N -0.328 118.702 119.070 -0.066 0.000 2.651 228 H HA 0.801 5.357 4.556 -0.001 0.000 0.353 228 H C -0.882 174.414 175.328 -0.053 0.000 1.178 228 H CA -1.089 54.890 56.048 -0.115 0.000 1.224 228 H CB 2.216 31.905 29.762 -0.122 0.000 1.702 228 H HN 0.643 nan 8.280 nan 0.000 0.550 229 A N 1.850 124.661 122.820 -0.015 0.000 2.465 229 A HA 0.550 4.870 4.320 -0.001 0.000 0.292 229 A C -1.944 175.567 177.584 -0.121 0.000 1.041 229 A CA -0.461 51.627 52.037 0.086 0.000 0.718 229 A CB 0.625 19.818 19.000 0.320 0.000 1.266 229 A HN 0.612 nan 8.150 nan 0.000 0.403 230 Y N -0.086 120.381 120.300 0.278 0.000 2.669 230 Y HA 0.656 5.206 4.550 -0.001 0.000 0.335 230 Y C 1.132 177.204 175.900 0.287 0.000 1.116 230 Y CA 0.068 58.350 58.100 0.304 0.000 1.081 230 Y CB 2.641 41.321 38.460 0.367 0.000 1.297 230 Y HN 0.680 nan 8.280 nan 0.000 0.484 231 T N -3.138 111.685 114.554 0.448 0.000 3.460 231 T HA 0.209 4.559 4.350 -0.001 0.000 0.304 231 T C -0.620 174.208 174.700 0.213 0.000 0.991 231 T CA -0.424 61.866 62.100 0.316 0.000 0.975 231 T CB -0.627 68.446 68.868 0.343 0.000 1.196 231 T HN 0.465 nan 8.240 nan 0.000 0.490 232 S N 0.996 116.821 115.700 0.208 0.000 2.457 232 S HA 0.589 5.059 4.470 -0.001 0.000 0.289 232 S C 0.051 174.712 174.600 0.101 0.000 1.163 232 S CA -0.940 57.283 58.200 0.039 0.000 1.078 232 S CB 1.678 64.754 63.200 -0.206 0.000 0.987 232 S HN 0.378 nan 8.310 nan 0.000 0.482 233 K N 1.367 121.801 120.400 0.057 0.000 2.233 233 K HA 0.201 4.520 4.320 -0.001 0.000 0.239 233 K C 0.519 177.167 176.600 0.080 0.000 1.064 233 K CA -0.744 55.594 56.287 0.085 0.000 0.884 233 K CB 0.176 32.703 32.500 0.045 0.000 1.166 233 K HN 0.600 nan 8.250 nan 0.000 0.512 234 Q N 0.098 119.955 119.800 0.095 0.000 2.395 234 Q HA 0.227 4.566 4.340 -0.001 0.000 0.271 234 Q C 0.118 176.136 176.000 0.030 0.000 1.026 234 Q CA 0.392 56.254 55.803 0.098 0.000 0.900 234 Q CB 1.196 29.989 28.738 0.092 0.000 1.266 234 Q HN 0.789 nan 8.270 nan 0.000 0.430 235 G N 0.617 109.425 108.800 0.013 0.000 2.692 235 G HA2 0.389 4.349 3.960 -0.001 0.000 0.291 235 G HA3 0.389 4.349 3.960 -0.001 0.000 0.291 235 G C -1.583 173.304 174.900 -0.022 0.000 1.423 235 G CA -0.561 44.517 45.100 -0.036 0.000 0.843 235 G HN 0.479 nan 8.290 nan 0.000 0.486 236 E N 0.016 120.207 120.200 -0.014 0.000 2.151 236 E HA 0.415 4.765 4.350 -0.001 0.000 0.275 236 E C -0.987 175.622 176.600 0.016 0.000 0.936 236 E CA -0.614 55.809 56.400 0.037 0.000 0.777 236 E CB 1.173 30.907 29.700 0.058 0.000 1.108 236 E HN 0.441 nan 8.360 nan 0.000 0.401 237 Y N 1.982 122.319 120.300 0.063 0.000 2.497 237 Y HA 0.049 4.599 4.550 -0.001 0.000 0.334 237 Y C 0.859 176.795 175.900 0.060 0.000 1.199 237 Y CA 0.661 58.797 58.100 0.061 0.000 1.425 237 Y CB 1.185 39.682 38.460 0.061 0.000 1.291 237 Y HN 0.391 nan 8.280 nan 0.000 0.562 238 T N 5.219 119.921 114.554 0.248 0.000 2.952 238 T HA 0.212 4.561 4.350 -0.001 0.000 0.286 238 T C -1.745 173.056 174.700 0.168 0.000 1.024 238 T CA -1.501 60.697 62.100 0.163 0.000 1.029 238 T CB 1.321 70.284 68.868 0.158 0.000 1.094 238 T HN 0.466 nan 8.240 nan 0.000 0.515 239 P HA -0.001 nan 4.420 nan 0.000 0.239 239 P C 0.227 177.608 177.300 0.136 0.000 1.184 239 P CA 0.947 64.058 63.100 0.019 0.000 0.760 239 P CB 0.263 31.899 31.700 -0.105 0.000 0.884 240 H N -1.048 118.099 119.070 0.128 0.000 2.735 240 H HA 0.270 4.826 4.556 -0.001 0.000 0.250 240 H C 0.916 176.315 175.328 0.118 0.000 0.948 240 H CA 0.336 56.453 56.048 0.114 0.000 1.137 240 H CB 0.422 30.250 29.762 0.109 0.000 1.440 240 H HN 0.058 nan 8.280 nan 0.000 0.444 241 L N -0.969 120.398 121.223 0.241 0.000 2.801 241 L HA 0.560 4.900 4.340 -0.001 0.000 0.264 241 L C -1.404 175.410 176.870 -0.094 0.000 1.086 241 L CA -1.574 53.299 54.840 0.055 0.000 0.920 241 L CB 1.049 43.068 42.059 -0.067 0.000 1.529 241 L HN -0.103 nan 8.230 nan 0.000 0.399 242 I N -1.392 118.950 120.570 -0.380 0.000 2.686 242 I HA 0.728 4.898 4.170 -0.001 0.000 0.295 242 I C -1.453 174.350 176.117 -0.523 0.000 1.114 242 I CA -0.894 60.122 61.300 -0.474 0.000 1.038 242 I CB 1.783 39.258 38.000 -0.874 0.000 1.238 242 I HN 0.479 nan 8.210 nan 0.000 0.420 243 Y N 2.865 123.038 120.300 -0.212 0.000 2.393 243 Y HA 0.796 5.345 4.550 -0.001 0.000 0.341 243 Y C -0.125 175.664 175.900 -0.186 0.000 0.988 243 Y CA -0.451 57.543 58.100 -0.177 0.000 1.078 243 Y CB 2.085 40.477 38.460 -0.114 0.000 1.203 243 Y HN 0.554 nan 8.280 nan 0.000 0.453 244 Q N 0.968 120.726 119.800 -0.070 0.000 2.416 244 Q HA 0.297 4.637 4.340 -0.001 0.000 0.281 244 Q C -1.344 174.614 176.000 -0.071 0.000 1.067 244 Q CA -1.214 54.531 55.803 -0.097 0.000 0.809 244 Q CB 3.051 31.667 28.738 -0.202 0.000 1.418 244 Q HN 0.661 nan 8.270 nan 0.000 0.411 245 E N 1.489 121.663 120.200 -0.043 0.000 2.331 245 E HA 0.275 4.625 4.350 -0.001 0.000 0.272 245 E C -1.060 175.532 176.600 -0.014 0.000 1.036 245 E CA -0.460 55.924 56.400 -0.026 0.000 0.864 245 E CB 0.657 30.354 29.700 -0.004 0.000 1.035 245 E HN 0.358 nan 8.360 nan 0.000 0.408 246 I N 4.963 125.535 120.570 0.004 0.000 2.330 246 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 246 I C 0.227 176.424 176.117 0.132 0.000 1.001 246 I CA -0.197 61.122 61.300 0.032 0.000 1.193 246 I CB 1.209 39.194 38.000 -0.026 0.000 1.345 246 I HN 0.637 nan 8.210 nan 0.000 0.461 247 M N 8.229 127.927 119.600 0.163 0.000 2.252 247 M HA 0.204 4.684 4.480 -0.001 0.000 0.333 247 M C -1.907 174.649 176.300 0.427 0.000 1.111 247 M CA -1.296 54.138 55.300 0.225 0.000 1.140 247 M CB 0.012 32.699 32.600 0.144 0.000 1.538 247 M HN 0.283 nan 8.290 nan 0.000 0.448 248 P HA -0.048 nan 4.420 nan 0.000 0.269 248 P C 0.183 177.739 177.300 0.426 0.000 1.211 248 P CA 0.107 63.505 63.100 0.497 0.000 0.781 248 P CB 0.218 32.145 31.700 0.378 0.000 0.877 249 S N -0.072 115.694 115.700 0.110 0.000 2.399 249 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 249 S C 1.672 176.209 174.600 -0.106 0.000 1.022 249 S CA 0.797 58.884 58.200 -0.187 0.000 0.983 249 S CB -0.815 62.044 63.200 -0.569 0.000 0.803 249 S HN 0.418 nan 8.310 nan 0.000 0.480 250 E N 1.185 121.322 120.200 -0.105 0.000 2.114 250 E HA -0.174 4.175 4.350 -0.001 0.000 0.199 250 E C 1.608 178.024 176.600 -0.306 0.000 1.008 250 E CA 1.490 57.743 56.400 -0.246 0.000 0.810 250 E CB -0.454 29.042 29.700 -0.340 0.000 0.739 250 E HN 0.833 nan 8.360 nan 0.000 0.456 251 Y N -0.307 119.992 120.300 -0.001 0.000 2.421 251 Y HA -0.084 4.466 4.550 -0.001 0.000 0.292 251 Y C 2.423 178.314 175.900 -0.015 0.000 1.136 251 Y CA 0.932 59.041 58.100 0.015 0.000 1.255 251 Y CB -0.176 38.329 38.460 0.076 0.000 0.991 251 Y HN 0.070 nan 8.280 nan 0.000 0.552 252 M N -0.717 118.899 119.600 0.027 0.000 2.248 252 M HA -0.091 4.389 4.480 -0.001 0.000 0.265 252 M C 1.663 177.705 176.300 -0.431 0.000 1.079 252 M CA 1.417 56.654 55.300 -0.105 0.000 1.150 252 M CB -0.069 32.444 32.600 -0.146 0.000 1.366 252 M HN 0.278 nan 8.290 nan 0.000 0.433 253 L N 0.607 121.525 121.223 -0.507 0.000 2.191 253 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 253 L C 1.888 178.493 176.870 -0.443 0.000 1.103 253 L CA 0.671 55.147 54.840 -0.607 0.000 0.769 253 L CB -0.945 40.875 42.059 -0.398 0.000 0.908 253 L HN 0.398 nan 8.230 nan 0.000 0.438 254 N N 0.146 118.688 118.700 -0.263 0.000 2.171 254 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 254 N C 1.701 177.186 175.510 -0.041 0.000 1.021 254 N CA 1.021 53.966 53.050 -0.174 0.000 0.854 254 N CB -0.054 38.372 38.487 -0.101 0.000 0.994 254 N HN 0.396 nan 8.380 nan 0.000 0.426 255 E N -0.122 120.119 120.200 0.069 0.000 2.118 255 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 255 E C 1.450 178.247 176.600 0.328 0.000 0.992 255 E CA 0.788 57.311 56.400 0.204 0.000 0.804 255 E CB -0.144 29.717 29.700 0.269 0.000 0.741 255 E HN 0.232 nan 8.360 nan 0.000 0.458 256 F N 1.326 121.255 119.950 -0.036 0.000 2.051 256 F HA -0.140 4.386 4.527 -0.001 0.000 0.296 256 F C 2.416 178.237 175.800 0.035 0.000 1.122 256 F CA 1.160 59.182 58.000 0.038 0.000 1.201 256 F CB -0.826 38.111 39.000 -0.106 0.000 0.978 256 F HN -0.123 nan 8.300 nan 0.000 0.472 257 K N -0.333 120.020 120.400 -0.079 0.000 2.074 257 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 257 K C 2.028 178.624 176.600 -0.007 0.000 1.048 257 K CA 2.016 58.191 56.287 -0.186 0.000 0.926 257 K CB -0.321 31.889 32.500 -0.483 0.000 0.713 257 K HN 0.187 nan 8.250 nan 0.000 0.444 258 T N 0.370 114.931 114.554 0.011 0.000 2.595 258 T HA -0.137 4.213 4.350 -0.001 0.000 0.264 258 T C 1.759 176.466 174.700 0.012 0.000 1.058 258 T CA 1.754 63.870 62.100 0.026 0.000 1.166 258 T CB -0.266 68.633 68.868 0.051 0.000 0.863 258 T HN 0.009 nan 8.240 nan 0.000 0.415 259 V N 1.863 121.789 119.914 0.020 0.000 2.688 259 V HA -0.152 3.967 4.120 -0.001 0.000 0.256 259 V C 2.678 178.588 176.094 -0.307 0.000 1.084 259 V CA 1.318 63.531 62.300 -0.145 0.000 1.103 259 V CB -0.692 31.025 31.823 -0.178 0.000 0.688 259 V HN 0.249 nan 8.190 nan 0.000 0.480 260 R N 0.149 120.581 120.500 -0.113 0.000 2.066 260 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 260 R C 2.305 178.569 176.300 -0.060 0.000 1.131 260 R CA 1.277 57.339 56.100 -0.062 0.000 0.955 260 R CB -0.454 29.930 30.300 0.139 0.000 0.851 260 R HN 0.519 nan 8.270 nan 0.000 0.432 261 E N 0.559 120.743 120.200 -0.026 0.000 2.051 261 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 261 E C 2.157 178.732 176.600 -0.043 0.000 0.991 261 E CA 0.965 57.353 56.400 -0.020 0.000 0.799 261 E CB -0.337 29.360 29.700 -0.005 0.000 0.748 261 E HN 0.360 nan 8.360 nan 0.000 0.449 262 I N 0.887 121.423 120.570 -0.057 0.000 2.399 262 I HA -0.269 3.900 4.170 -0.001 0.000 0.254 262 I C 2.284 178.363 176.117 -0.064 0.000 1.146 262 I CA 0.924 62.194 61.300 -0.051 0.000 1.412 262 I CB -0.244 37.730 38.000 -0.043 0.000 1.076 262 I HN 0.064 nan 8.210 nan 0.000 0.432 263 I N 0.318 120.829 120.570 -0.098 0.000 2.400 263 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 263 I C 2.132 178.229 176.117 -0.033 0.000 1.109 263 I CA 1.027 62.285 61.300 -0.070 0.000 1.425 263 I CB -0.278 37.647 38.000 -0.124 0.000 1.094 263 I HN 0.076 nan 8.210 nan 0.000 0.425 264 K N 0.933 121.311 120.400 -0.036 0.000 2.504 264 K HA -0.020 4.300 4.320 -0.001 0.000 0.195 264 K C 0.876 177.444 176.600 -0.054 0.000 1.036 264 K CA 0.625 56.895 56.287 -0.027 0.000 0.984 264 K CB -0.069 32.424 32.500 -0.011 0.000 0.788 264 K HN 0.342 nan 8.250 nan 0.000 0.488 265 N N 0.527 119.184 118.700 -0.070 0.000 2.205 265 N HA -0.012 4.727 4.740 -0.001 0.000 0.201 265 N C 0.333 175.739 175.510 -0.173 0.000 1.128 265 N CA 0.115 53.103 53.050 -0.104 0.000 0.867 265 N CB 0.752 39.193 38.487 -0.077 0.000 0.996 265 N HN 0.112 nan 8.380 nan 0.000 0.503 266 S N -0.355 115.251 115.700 -0.157 0.000 2.666 266 S HA 0.242 4.712 4.470 -0.001 0.000 0.279 266 S C 0.950 175.327 174.600 -0.372 0.000 1.149 266 S CA -0.371 57.693 58.200 -0.226 0.000 1.020 266 S CB 0.626 63.812 63.200 -0.023 0.000 1.127 266 S HN 0.149 nan 8.310 nan 0.000 0.537 267 H N -0.570 118.299 119.070 -0.334 0.000 2.551 267 H HA 0.224 4.779 4.556 -0.001 0.000 0.266 267 H C -0.600 174.251 175.328 -0.794 0.000 0.977 267 H CA 0.575 56.189 56.048 -0.725 0.000 1.163 267 H CB -0.173 28.817 29.762 -1.286 0.000 1.381 267 H HN 0.514 nan 8.280 nan 0.000 0.581 268 F N 1.386 121.311 119.950 -0.041 0.000 2.523 268 F HA 0.262 4.788 4.527 -0.001 0.000 0.322 268 F C -1.680 174.104 175.800 -0.028 0.000 1.361 268 F CA -2.163 55.828 58.000 -0.014 0.000 1.151 268 F CB 1.217 40.216 39.000 -0.001 0.000 1.391 268 F HN -0.078 nan 8.300 nan 0.000 0.566 269 P HA -0.136 nan 4.420 nan 0.000 0.225 269 P C 0.315 177.645 177.300 0.051 0.000 1.148 269 P CA 1.314 64.429 63.100 0.026 0.000 0.779 269 P CB 0.428 32.115 31.700 -0.022 0.000 0.780 270 N N -0.632 118.117 118.700 0.082 0.000 2.214 270 N HA 0.151 4.890 4.740 -0.001 0.000 0.214 270 N C 0.563 176.131 175.510 0.096 0.000 1.132 270 N CA -0.165 52.930 53.050 0.076 0.000 0.856 270 N CB 0.396 38.923 38.487 0.067 0.000 1.020 270 N HN 0.244 nan 8.380 nan 0.000 0.509 271 L N 3.110 124.407 121.223 0.124 0.000 2.490 271 L HA 0.126 4.465 4.340 -0.001 0.000 0.274 271 L C -1.663 175.274 176.870 0.112 0.000 1.201 271 L CA -0.995 53.923 54.840 0.131 0.000 0.869 271 L CB 0.221 42.358 42.059 0.130 0.000 1.123 271 L HN -0.133 nan 8.230 nan 0.000 0.484 272 P HA 0.035 nan 4.420 nan 0.000 0.272 272 P C -1.044 176.294 177.300 0.063 0.000 1.223 272 P CA -0.160 62.944 63.100 0.007 0.000 0.784 272 P CB 0.747 32.395 31.700 -0.087 0.000 0.923 273 F N 2.764 122.561 119.950 -0.255 0.000 2.460 273 F HA 0.355 4.882 4.527 -0.001 0.000 0.341 273 F C -0.682 174.953 175.800 -0.274 0.000 1.130 273 F CA -1.103 56.797 58.000 -0.167 0.000 0.962 273 F CB 0.709 39.662 39.000 -0.078 0.000 1.171 273 F HN 0.277 nan 8.300 nan 0.000 0.436 274 H N 7.425 126.541 119.070 0.077 0.000 2.587 274 H HA 0.375 4.930 4.556 -0.001 0.000 0.325 274 H C -0.136 175.035 175.328 -0.261 0.000 1.012 274 H CA -0.686 55.296 56.048 -0.110 0.000 1.213 274 H CB 2.100 31.956 29.762 0.157 0.000 1.431 274 H HN 0.411 nan 8.280 nan 0.000 0.492 275 I N 4.291 124.673 120.570 -0.314 0.000 2.227 275 I HA -0.062 4.108 4.170 -0.001 0.000 0.297 275 I C 1.579 177.677 176.117 -0.031 0.000 1.173 275 I CA 0.130 61.261 61.300 -0.281 0.000 1.356 275 I CB -0.438 37.268 38.000 -0.490 0.000 1.485 275 I HN 0.560 nan 8.210 nan 0.000 0.604 276 T N 1.656 116.196 114.554 -0.024 0.000 3.427 276 T HA -0.000 4.349 4.350 -0.001 0.000 0.256 276 T C 0.494 175.057 174.700 -0.228 0.000 1.172 276 T CA 0.222 62.208 62.100 -0.191 0.000 1.018 276 T CB -0.173 68.522 68.868 -0.288 0.000 0.981 276 T HN 0.679 nan 8.240 nan 0.000 0.555 277 E N -0.362 119.734 120.200 -0.173 0.000 3.287 277 E HA 0.380 4.729 4.350 -0.001 0.000 0.355 277 E C -1.748 174.669 176.600 -0.304 0.000 1.027 277 E CA -1.051 55.124 56.400 -0.375 0.000 0.840 277 E CB 0.765 29.817 29.700 -1.080 0.000 1.273 277 E HN 0.464 nan 8.360 nan 0.000 0.458 278 Y N 2.875 122.932 120.300 -0.405 0.000 2.656 278 Y HA 0.789 5.338 4.550 -0.001 0.000 0.334 278 Y C -1.076 174.580 175.900 -0.407 0.000 1.179 278 Y CA -0.467 57.338 58.100 -0.492 0.000 1.050 278 Y CB 1.591 40.026 38.460 -0.042 0.000 1.308 278 Y HN 0.766 nan 8.280 nan 0.000 0.456 279 N N -1.300 117.319 118.700 -0.135 0.000 3.467 279 N HA 0.160 4.900 4.740 -0.001 0.000 0.280 279 N C -0.173 175.570 175.510 0.388 0.000 1.352 279 N CA 0.029 53.087 53.050 0.013 0.000 0.801 279 N CB 0.573 39.010 38.487 -0.083 0.000 1.627 279 N HN 0.947 nan 8.380 nan 0.000 0.397 280 T N -1.515 113.263 114.554 0.373 0.000 2.671 280 T HA 0.105 4.455 4.350 -0.001 0.000 0.250 280 T C 1.071 175.941 174.700 0.284 0.000 1.068 280 T CA 0.914 63.146 62.100 0.219 0.000 1.177 280 T CB -0.560 68.264 68.868 -0.074 0.000 0.876 280 T HN 0.324 nan 8.240 nan 0.000 0.405 281 S N 1.000 116.821 115.700 0.202 0.000 2.562 281 S HA 0.345 4.814 4.470 -0.001 0.000 0.275 281 S C 0.309 175.069 174.600 0.267 0.000 1.281 281 S CA -0.959 57.250 58.200 0.014 0.000 1.045 281 S CB 0.453 63.458 63.200 -0.326 0.000 0.962 281 S HN 0.564 nan 8.310 nan 0.000 0.503 282 Y N 2.398 122.695 120.300 -0.005 0.000 2.470 282 Y HA 0.504 5.054 4.550 -0.001 0.000 0.284 282 Y C 0.613 176.669 175.900 0.259 0.000 1.188 282 Y CA -0.789 57.091 58.100 -0.367 0.000 1.269 282 Y CB -0.696 37.214 38.460 -0.918 0.000 1.094 282 Y HN 0.414 nan 8.280 nan 0.000 0.518 283 S N 2.650 118.473 115.700 0.204 0.000 2.472 283 S HA 0.406 4.875 4.470 -0.001 0.000 0.303 283 S C -2.168 172.175 174.600 -0.429 0.000 1.099 283 S CA -1.925 56.346 58.200 0.119 0.000 1.077 283 S CB 1.390 64.573 63.200 -0.028 0.000 1.031 283 S HN 0.128 nan 8.310 nan 0.000 0.487 284 P HA 0.140 nan 4.420 nan 0.000 0.255 284 P C -0.369 176.763 177.300 -0.280 0.000 1.357 284 P CA 0.280 62.854 63.100 -0.877 0.000 0.839 284 P CB -0.149 31.386 31.700 -0.276 0.000 1.356 285 Q N -0.744 118.961 119.800 -0.159 0.000 2.038 285 Q HA 0.166 4.506 4.340 -0.001 0.000 0.240 285 Q C -0.210 175.664 176.000 -0.211 0.000 0.831 285 Q CA -0.241 55.523 55.803 -0.064 0.000 1.068 285 Q CB 0.487 29.281 28.738 0.094 0.000 1.241 285 Q HN 0.015 nan 8.270 nan 0.000 0.435 286 N N 2.111 120.631 118.700 -0.301 0.000 2.501 286 N HA 0.167 4.906 4.740 -0.001 0.000 0.245 286 N C -1.922 173.305 175.510 -0.472 0.000 0.974 286 N CA -2.043 50.728 53.050 -0.465 0.000 0.941 286 N CB 1.413 39.585 38.487 -0.526 0.000 1.122 286 N HN -0.055 nan 8.380 nan 0.000 0.507 287 P HA -0.150 nan 4.420 nan 0.000 0.225 287 P C 1.258 178.263 177.300 -0.492 0.000 1.141 287 P CA 0.592 63.446 63.100 -0.410 0.000 0.774 287 P CB 0.423 31.959 31.700 -0.274 0.000 0.760 288 V N 0.340 119.979 119.914 -0.459 0.000 2.407 288 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 288 V C 2.558 178.484 176.094 -0.281 0.000 1.055 288 V CA 1.829 63.922 62.300 -0.345 0.000 1.049 288 V CB -1.531 30.114 31.823 -0.296 0.000 0.662 288 V HN 0.251 nan 8.190 nan 0.000 0.455 289 H N 0.396 119.349 119.070 -0.194 0.000 2.457 289 H HA -0.113 4.442 4.556 -0.001 0.000 0.297 289 H C 1.807 177.028 175.328 -0.178 0.000 1.092 289 H CA 1.640 57.611 56.048 -0.127 0.000 1.309 289 H CB -0.220 29.455 29.762 -0.146 0.000 1.382 289 H HN 0.526 nan 8.280 nan 0.000 0.535 290 D N 0.723 120.973 120.400 -0.251 0.000 2.350 290 D HA -0.020 4.620 4.640 -0.001 0.000 0.213 290 D C 1.019 177.014 176.300 -0.509 0.000 1.031 290 D CA 0.305 54.077 54.000 -0.380 0.000 0.861 290 D CB 0.170 40.606 40.800 -0.606 0.000 0.926 290 D HN 0.382 nan 8.370 nan 0.000 0.520 291 T N -1.089 113.156 114.554 -0.514 0.000 2.913 291 T HA 0.232 4.581 4.350 -0.001 0.000 0.287 291 T C -1.776 172.917 174.700 -0.012 0.000 1.008 291 T CA -1.576 60.292 62.100 -0.387 0.000 1.067 291 T CB 2.390 71.009 68.868 -0.416 0.000 0.996 291 T HN -0.240 nan 8.240 nan 0.000 0.513 292 P HA -0.033 nan 4.420 nan 0.000 0.231 292 P C 1.112 178.533 177.300 0.202 0.000 1.158 292 P CA 0.368 63.575 63.100 0.178 0.000 0.763 292 P CB -0.104 31.729 31.700 0.222 0.000 0.805 293 F N 1.954 121.948 119.950 0.074 0.000 2.098 293 F HA -0.071 4.455 4.527 -0.001 0.000 0.294 293 F C 2.116 177.997 175.800 0.136 0.000 1.107 293 F CA 1.254 59.316 58.000 0.104 0.000 1.234 293 F CB -1.158 37.871 39.000 0.048 0.000 1.002 293 F HN -0.179 nan 8.300 nan 0.000 0.472 294 N N 0.917 119.561 118.700 -0.094 0.000 2.137 294 N HA -0.240 4.500 4.740 -0.001 0.000 0.190 294 N C 1.914 177.414 175.510 -0.017 0.000 1.017 294 N CA 1.537 54.515 53.050 -0.119 0.000 0.859 294 N CB -0.302 38.224 38.487 0.065 0.000 1.002 294 N HN 0.471 nan 8.380 nan 0.000 0.428 295 A N 0.666 123.500 122.820 0.023 0.000 1.898 295 A HA 0.044 4.364 4.320 -0.001 0.000 0.216 295 A C 2.384 179.970 177.584 0.003 0.000 1.181 295 A CA 1.855 53.917 52.037 0.041 0.000 0.620 295 A CB -0.834 18.210 19.000 0.073 0.000 0.819 295 A HN 0.435 nan 8.150 nan 0.000 0.442 296 A N -1.871 120.963 122.820 0.023 0.000 1.968 296 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 296 A C 2.099 179.666 177.584 -0.029 0.000 1.169 296 A CA 1.471 53.552 52.037 0.072 0.000 0.638 296 A CB -0.703 18.420 19.000 0.206 0.000 0.812 296 A HN 0.691 nan 8.150 nan 0.000 0.446 297 Y N 0.022 120.152 120.300 -0.282 0.000 2.133 297 Y HA -0.170 4.379 4.550 -0.001 0.000 0.287 297 Y C 1.921 177.720 175.900 -0.167 0.000 1.134 297 Y CA 1.923 59.862 58.100 -0.269 0.000 1.133 297 Y CB -0.238 37.888 38.460 -0.555 0.000 0.987 297 Y HN 0.218 nan 8.280 nan 0.000 0.502 298 I N 0.855 121.468 120.570 0.071 0.000 2.454 298 I HA -0.255 3.915 4.170 -0.001 0.000 0.254 298 I C 2.568 178.507 176.117 -0.296 0.000 1.156 298 I CA 1.312 62.640 61.300 0.047 0.000 1.433 298 I CB -1.160 37.004 38.000 0.274 0.000 1.082 298 I HN 0.373 nan 8.210 nan 0.000 0.432 299 A N 0.282 122.819 122.820 -0.472 0.000 1.927 299 A HA -0.328 3.991 4.320 -0.001 0.000 0.220 299 A C 2.550 179.440 177.584 -1.157 0.000 1.185 299 A CA 2.319 53.856 52.037 -0.833 0.000 0.639 299 A CB -0.731 17.640 19.000 -1.048 0.000 0.820 299 A HN 0.428 nan 8.150 nan 0.000 0.451 300 R N -0.349 119.538 120.500 -1.021 0.000 2.075 300 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 300 R C 2.003 178.131 176.300 -0.288 0.000 1.126 300 R CA 1.676 57.503 56.100 -0.454 0.000 0.963 300 R CB -0.390 29.892 30.300 -0.030 0.000 0.858 300 R HN 0.577 nan 8.270 nan 0.000 0.435 301 I N 1.112 121.498 120.570 -0.306 0.000 2.264 301 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 301 I C 2.048 178.110 176.117 -0.092 0.000 1.111 301 I CA 1.128 62.293 61.300 -0.226 0.000 1.382 301 I CB -0.216 37.694 38.000 -0.150 0.000 1.060 301 I HN 0.275 nan 8.210 nan 0.000 0.418 302 L N -0.435 120.637 121.223 -0.252 0.000 2.291 302 L HA -0.141 4.198 4.340 -0.001 0.000 0.214 302 L C 2.642 179.375 176.870 -0.228 0.000 1.120 302 L CA 0.867 55.467 54.840 -0.401 0.000 0.799 302 L CB -0.511 40.626 42.059 -1.536 0.000 0.925 302 L HN 0.231 nan 8.230 nan 0.000 0.446 303 S N -0.167 115.446 115.700 -0.144 0.000 2.377 303 S HA -0.111 4.359 4.470 -0.001 0.000 0.223 303 S C 1.726 176.479 174.600 0.255 0.000 1.030 303 S CA 1.181 59.499 58.200 0.198 0.000 0.970 303 S CB 0.177 63.534 63.200 0.261 0.000 0.830 303 S HN 0.490 nan 8.310 nan 0.000 0.473 304 E N -0.419 119.842 120.200 0.103 0.000 2.330 304 E HA 0.193 4.542 4.350 -0.001 0.000 0.200 304 E C 2.203 178.778 176.600 -0.041 0.000 0.922 304 E CA 0.388 56.823 56.400 0.058 0.000 0.935 304 E CB -0.504 29.236 29.700 0.066 0.000 0.917 304 E HN 0.517 nan 8.360 nan 0.000 0.491 305 G N 1.850 110.539 108.800 -0.185 0.000 2.597 305 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.222 305 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.222 305 G C 1.546 176.223 174.900 -0.372 0.000 1.135 305 G CA 1.170 45.974 45.100 -0.493 0.000 0.759 305 G HN 0.394 nan 8.290 nan 0.000 0.595 306 G N 0.060 108.772 108.800 -0.145 0.000 2.586 306 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.215 306 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.215 306 G C 1.282 176.115 174.900 -0.111 0.000 1.128 306 G CA 1.080 46.198 45.100 0.031 0.000 0.774 306 G HN 0.375 nan 8.290 nan 0.000 0.543 307 D N -0.433 119.787 120.400 -0.300 0.000 2.234 307 D HA -0.010 4.630 4.640 -0.001 0.000 0.205 307 D C 1.380 177.340 176.300 -0.567 0.000 0.962 307 D CA 0.773 54.455 54.000 -0.530 0.000 0.855 307 D CB -0.012 40.253 40.800 -0.891 0.000 0.951 307 D HN 0.592 nan 8.370 nan 0.000 0.500 308 Y N -0.431 119.891 120.300 0.035 0.000 2.483 308 Y HA 0.173 4.723 4.550 -0.001 0.000 0.258 308 Y C 0.951 176.893 175.900 0.070 0.000 1.083 308 Y CA -0.496 57.653 58.100 0.082 0.000 1.283 308 Y CB 0.537 39.088 38.460 0.152 0.000 1.178 308 Y HN -0.237 nan 8.280 nan 0.000 0.515 309 V N -3.269 116.685 119.914 0.066 0.000 3.046 309 V HA 0.425 4.545 4.120 -0.001 0.000 0.316 309 V C 0.173 176.222 176.094 -0.074 0.000 1.104 309 V CA -0.874 61.362 62.300 -0.108 0.000 1.006 309 V CB 2.230 33.743 31.823 -0.516 0.000 1.058 309 V HN 0.007 nan 8.190 nan 0.000 0.440 310 D N 1.153 121.467 120.400 -0.142 0.000 2.277 310 D HA 0.106 4.746 4.640 -0.001 0.000 0.208 310 D C 0.692 176.935 176.300 -0.095 0.000 0.962 310 D CA 1.692 55.592 54.000 -0.166 0.000 0.865 310 D CB 0.760 41.350 40.800 -0.350 0.000 0.939 310 D HN 0.924 nan 8.370 nan 0.000 0.510 311 S N -0.047 115.697 115.700 0.072 0.000 2.608 311 S HA 0.440 4.909 4.470 -0.001 0.000 0.285 311 S C -1.529 173.302 174.600 0.384 0.000 1.108 311 S CA -1.100 57.257 58.200 0.262 0.000 0.858 311 S CB 0.554 63.876 63.200 0.203 0.000 1.077 311 S HN 0.028 nan 8.310 nan 0.000 0.450 312 F N -0.338 119.688 119.950 0.126 0.000 2.579 312 F HA 0.811 5.337 4.527 -0.001 0.000 0.325 312 F C -0.212 175.854 175.800 0.444 0.000 1.162 312 F CA -1.316 56.773 58.000 0.147 0.000 0.946 312 F CB 1.343 40.328 39.000 -0.024 0.000 1.211 312 F HN 0.630 nan 8.300 nan 0.000 0.447 313 S N 3.888 119.813 115.700 0.374 0.000 2.411 313 S HA 0.302 4.772 4.470 -0.001 0.000 0.294 313 S C -0.860 173.766 174.600 0.044 0.000 1.115 313 S CA -0.339 57.959 58.200 0.162 0.000 1.071 313 S CB -0.073 63.113 63.200 -0.023 0.000 0.967 313 S HN 0.632 nan 8.310 nan 0.000 0.488 314 Y N 6.173 126.312 120.300 -0.268 0.000 2.569 314 Y HA 0.179 4.729 4.550 -0.001 0.000 0.332 314 Y C -0.073 175.590 175.900 -0.395 0.000 1.120 314 Y CA -0.073 57.647 58.100 -0.633 0.000 1.416 314 Y CB 0.371 38.570 38.460 -0.435 0.000 1.210 314 Y HN 0.732 nan 8.280 nan 0.000 0.528 315 W N 9.839 130.573 121.300 -0.944 0.000 2.288 315 W HA 0.329 4.989 4.660 -0.001 0.000 0.325 315 W C -1.084 174.977 176.519 -0.763 0.000 1.019 315 W CA -0.281 56.620 57.345 -0.739 0.000 1.403 315 W CB 0.993 29.995 29.460 -0.763 0.000 1.226 315 W HN 0.777 nan 8.180 nan 0.000 0.391 316 T N 1.314 115.540 114.554 -0.547 0.000 2.693 316 T HA 0.376 4.725 4.350 -0.001 0.000 0.278 316 T C 0.586 175.128 174.700 -0.263 0.000 0.994 316 T CA -0.556 61.211 62.100 -0.554 0.000 1.033 316 T CB 1.159 69.470 68.868 -0.929 0.000 1.342 316 T HN 0.310 nan 8.240 nan 0.000 0.538 317 F N 0.067 119.771 119.950 -0.410 0.000 2.416 317 F HA 0.479 5.006 4.527 -0.001 0.000 0.296 317 F C 0.709 176.341 175.800 -0.280 0.000 1.099 317 F CA 0.259 58.038 58.000 -0.370 0.000 1.427 317 F CB -0.238 38.500 39.000 -0.436 0.000 1.079 317 F HN 0.666 nan 8.300 nan 0.000 0.536 318 S N -0.552 114.312 115.700 -1.393 0.000 2.595 318 S HA 0.329 4.799 4.470 -0.001 0.000 0.281 318 S C -0.202 174.013 174.600 -0.643 0.000 1.117 318 S CA -0.691 56.869 58.200 -1.067 0.000 0.873 318 S CB 1.362 63.626 63.200 -1.561 0.000 1.108 318 S HN 0.127 nan 8.310 nan 0.000 0.477 319 D N 1.322 121.484 120.400 -0.396 0.000 2.349 319 D HA 0.121 4.761 4.640 -0.001 0.000 0.224 319 D C 0.240 176.489 176.300 -0.085 0.000 1.029 319 D CA 0.377 54.251 54.000 -0.209 0.000 0.879 319 D CB 0.029 40.760 40.800 -0.116 0.000 0.906 319 D HN 0.302 nan 8.370 nan 0.000 0.528 320 V N 2.225 122.037 119.914 -0.170 0.000 2.382 320 V HA 0.019 4.139 4.120 -0.001 0.000 0.250 320 V C -0.245 175.909 176.094 0.101 0.000 1.069 320 V CA 0.378 62.657 62.300 -0.034 0.000 1.130 320 V CB -1.029 30.789 31.823 -0.008 0.000 1.165 320 V HN -0.063 nan 8.190 nan 0.000 0.483 321 F N 2.699 122.595 119.950 -0.090 0.000 2.613 321 F HA 0.497 5.024 4.527 -0.001 0.000 0.310 321 F C 0.710 176.514 175.800 0.006 0.000 1.085 321 F CA -0.717 57.255 58.000 -0.046 0.000 0.945 321 F CB 2.581 41.568 39.000 -0.022 0.000 1.298 321 F HN 0.351 nan 8.300 nan 0.000 0.455 322 E N 1.231 121.330 120.200 -0.169 0.000 2.702 322 E HA 0.036 4.386 4.350 -0.001 0.000 0.225 322 E C 0.814 177.584 176.600 0.284 0.000 0.942 322 E CA 0.113 56.565 56.400 0.087 0.000 1.210 322 E CB 0.673 30.474 29.700 0.168 0.000 1.143 322 E HN 0.742 nan 8.360 nan 0.000 0.544 323 E N 1.287 121.518 120.200 0.052 0.000 2.147 323 E HA -0.144 4.206 4.350 -0.001 0.000 0.199 323 E C 0.952 177.687 176.600 0.226 0.000 1.005 323 E CA 1.075 57.501 56.400 0.043 0.000 0.810 323 E CB 0.140 29.673 29.700 -0.279 0.000 0.736 323 E HN -0.012 nan 8.360 nan 0.000 0.460 324 R N 1.203 121.835 120.500 0.221 0.000 3.335 324 R HA 0.078 4.418 4.340 -0.001 0.000 0.337 324 R C -1.030 175.242 176.300 -0.046 0.000 1.283 324 R CA -0.260 55.918 56.100 0.130 0.000 1.246 324 R CB 0.226 30.612 30.300 0.143 0.000 1.464 324 R HN 0.071 nan 8.270 nan 0.000 0.607 325 D N -0.512 119.729 120.400 -0.264 0.000 10.579 325 D HA -0.199 4.441 4.640 -0.001 0.000 0.361 325 D C -0.440 175.618 176.300 -0.404 0.000 3.052 325 D CA 0.618 54.091 54.000 -0.878 0.000 2.480 325 D CB 0.361 40.782 40.800 -0.632 0.000 1.162 325 D HN -0.056 nan 8.370 nan 0.000 0.997 326 V N 2.252 121.934 119.914 -0.387 0.000 2.655 326 V HA 0.223 4.343 4.120 -0.001 0.000 0.300 326 V C -1.381 174.593 176.094 -0.200 0.000 1.044 326 V CA -0.600 61.588 62.300 -0.187 0.000 1.095 326 V CB 0.573 32.325 31.823 -0.119 0.000 0.952 326 V HN 0.461 nan 8.190 nan 0.000 0.485 327 P HA 0.150 nan 4.420 nan 0.000 0.269 327 P C 0.068 177.204 177.300 -0.273 0.000 1.211 327 P CA 0.085 62.889 63.100 -0.493 0.000 0.781 327 P CB 0.389 31.603 31.700 -0.811 0.000 0.877 328 R N -0.196 120.151 120.500 -0.256 0.000 2.565 328 R HA 0.305 4.644 4.340 -0.001 0.000 0.347 328 R C -0.365 175.851 176.300 -0.141 0.000 1.010 328 R CA -0.002 56.041 56.100 -0.096 0.000 1.126 328 R CB 0.333 30.572 30.300 -0.101 0.000 1.331 328 R HN 0.612 nan 8.270 nan 0.000 0.552 329 S N -2.159 113.457 115.700 -0.140 0.000 2.586 329 S HA 0.047 4.516 4.470 -0.001 0.000 0.277 329 S C 0.171 174.707 174.600 -0.107 0.000 1.131 329 S CA -0.955 57.175 58.200 -0.117 0.000 0.848 329 S CB 1.584 64.817 63.200 0.056 0.000 1.091 329 S HN -0.068 nan 8.310 nan 0.000 0.453 330 Q N 0.866 120.542 119.800 -0.206 0.000 2.118 330 Q HA 0.024 4.364 4.340 -0.001 0.000 0.211 330 Q C -0.559 174.931 176.000 -0.850 0.000 0.998 330 Q CA 2.069 57.572 55.803 -0.501 0.000 0.872 330 Q CB -0.319 28.100 28.738 -0.532 0.000 0.925 330 Q HN 0.700 nan 8.270 nan 0.000 0.414 331 F N 0.042 119.469 119.950 -0.872 0.000 2.467 331 F HA 0.327 4.853 4.527 -0.001 0.000 0.336 331 F C 0.483 175.983 175.800 -0.500 0.000 1.123 331 F CA -0.541 56.943 58.000 -0.860 0.000 0.964 331 F CB 1.733 39.992 39.000 -1.235 0.000 1.136 331 F HN 0.259 nan 8.300 nan 0.000 0.447 332 H N 0.977 119.961 119.070 -0.142 0.000 3.233 332 H HA 0.285 4.841 4.556 -0.001 0.000 0.252 332 H C 0.905 176.165 175.328 -0.114 0.000 1.175 332 H CA 0.011 56.002 56.048 -0.095 0.000 1.018 332 H CB 0.458 30.156 29.762 -0.107 0.000 2.006 332 H HN 0.831 nan 8.280 nan 0.000 0.714 333 G N 1.073 109.637 108.800 -0.393 0.000 2.160 333 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.244 333 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.244 333 G C 0.652 175.384 174.900 -0.279 0.000 1.022 333 G CA 0.172 45.100 45.100 -0.287 0.000 0.741 333 G HN 0.870 nan 8.290 nan 0.000 0.508 334 G N -1.274 107.162 108.800 -0.607 0.000 2.594 334 G HA2 0.485 4.444 3.960 -0.001 0.000 0.243 334 G HA3 0.485 4.444 3.960 -0.001 0.000 0.243 334 G C 0.871 175.423 174.900 -0.580 0.000 1.229 334 G CA -0.173 44.612 45.100 -0.525 0.000 0.843 334 G HN 0.200 nan 8.290 nan 0.000 0.578 335 F N 1.449 120.997 119.950 -0.670 0.000 2.186 335 F HA 0.052 4.578 4.527 -0.001 0.000 0.299 335 F C 2.513 177.993 175.800 -0.533 0.000 1.090 335 F CA 0.437 57.918 58.000 -0.865 0.000 1.307 335 F CB -0.396 38.068 39.000 -0.893 0.000 1.019 335 F HN 0.531 nan 8.300 nan 0.000 0.489 336 G N 0.749 109.363 108.800 -0.309 0.000 2.349 336 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.232 336 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.232 336 G C 0.768 175.582 174.900 -0.144 0.000 1.240 336 G CA -0.325 44.605 45.100 -0.284 0.000 0.870 336 G HN 0.311 nan 8.290 nan 0.000 0.528 337 L N 1.259 122.392 121.223 -0.150 0.000 2.313 337 L HA 0.063 4.403 4.340 -0.001 0.000 0.214 337 L C 0.615 177.446 176.870 -0.064 0.000 1.119 337 L CA 0.389 55.152 54.840 -0.129 0.000 0.809 337 L CB -0.216 41.722 42.059 -0.202 0.000 0.933 337 L HN 0.218 nan 8.230 nan 0.000 0.449 338 V N -0.291 119.541 119.914 -0.136 0.000 2.540 338 V HA 0.599 4.718 4.120 -0.001 0.000 0.302 338 V C 0.246 176.208 176.094 -0.221 0.000 1.035 338 V CA -0.889 61.303 62.300 -0.181 0.000 0.873 338 V CB 1.622 33.355 31.823 -0.151 0.000 0.992 338 V HN 0.113 nan 8.190 nan 0.000 0.428 339 A N 4.596 127.282 122.820 -0.224 0.000 2.259 339 A HA 0.782 5.102 4.320 -0.001 0.000 0.278 339 A C -0.046 177.362 177.584 -0.294 0.000 1.107 339 A CA -0.587 51.267 52.037 -0.304 0.000 0.828 339 A CB 0.261 18.962 19.000 -0.499 0.000 1.111 339 A HN 0.814 nan 8.150 nan 0.000 0.498 340 L N 0.779 121.833 121.223 -0.282 0.000 2.506 340 L HA 0.037 4.376 4.340 -0.001 0.000 0.281 340 L C 0.386 177.119 176.870 -0.228 0.000 1.228 340 L CA 0.285 54.996 54.840 -0.215 0.000 0.850 340 L CB -0.112 41.848 42.059 -0.164 0.000 1.110 340 L HN 0.848 nan 8.230 nan 0.000 0.496 341 N N 2.553 121.145 118.700 -0.180 0.000 2.869 341 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 341 N C 0.020 175.392 175.510 -0.230 0.000 1.104 341 N CA 0.883 53.830 53.050 -0.171 0.000 0.760 341 N CB -1.016 37.382 38.487 -0.150 0.000 1.108 341 N HN 0.801 nan 8.380 nan 0.000 0.555 342 M N -1.342 118.097 119.600 -0.268 0.000 2.206 342 M HA -0.253 4.226 4.480 -0.001 0.000 0.197 342 M C -0.643 175.399 176.300 -0.429 0.000 0.375 342 M CA 1.123 56.181 55.300 -0.403 0.000 0.410 342 M CB -1.365 30.891 32.600 -0.574 0.000 1.204 342 M HN 0.190 nan 8.290 nan 0.000 0.932 343 I N 2.967 123.357 120.570 -0.300 0.000 2.306 343 I HA 0.273 4.442 4.170 -0.001 0.000 0.288 343 I C -1.505 174.500 176.117 -0.186 0.000 1.036 343 I CA -1.933 59.240 61.300 -0.211 0.000 1.221 343 I CB 1.053 38.956 38.000 -0.162 0.000 1.385 343 I HN -0.037 nan 8.210 nan 0.000 0.472 344 P HA 0.058 nan 4.420 nan 0.000 0.267 344 P C -0.729 176.548 177.300 -0.038 0.000 1.209 344 P CA -0.006 62.879 63.100 -0.357 0.000 0.763 344 P CB 0.616 31.868 31.700 -0.746 0.000 0.816 345 K N 5.229 125.634 120.400 0.009 0.000 2.107 345 K HA 0.190 4.509 4.320 -0.001 0.000 0.251 345 K C -1.211 175.483 176.600 0.156 0.000 1.012 345 K CA -1.716 54.644 56.287 0.121 0.000 0.920 345 K CB 0.138 32.690 32.500 0.087 0.000 1.033 345 K HN 0.286 nan 8.250 nan 0.000 0.478 346 P HA -0.158 nan 4.420 nan 0.000 0.218 346 P C 0.820 178.206 177.300 0.144 0.000 1.148 346 P CA 1.435 64.662 63.100 0.212 0.000 0.822 346 P CB -0.019 31.785 31.700 0.172 0.000 0.784 347 T N -0.362 114.248 114.554 0.093 0.000 2.849 347 T HA -0.164 4.186 4.350 -0.001 0.000 0.270 347 T C 1.412 176.135 174.700 0.038 0.000 1.066 347 T CA 0.913 63.044 62.100 0.052 0.000 1.130 347 T CB -0.986 67.892 68.868 0.017 0.000 0.864 347 T HN 0.066 nan 8.240 nan 0.000 0.481 348 F N 0.944 120.793 119.950 -0.170 0.000 2.126 348 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 348 F C 1.758 177.375 175.800 -0.306 0.000 1.096 348 F CA 1.144 58.974 58.000 -0.284 0.000 1.255 348 F CB -0.406 38.352 39.000 -0.403 0.000 0.997 348 F HN 0.199 nan 8.300 nan 0.000 0.479 349 Y N -0.279 119.992 120.300 -0.049 0.000 2.516 349 Y HA -0.117 4.433 4.550 -0.001 0.000 0.291 349 Y C 2.445 177.888 175.900 -0.762 0.000 1.131 349 Y CA 1.113 58.942 58.100 -0.452 0.000 1.281 349 Y CB -0.639 37.533 38.460 -0.479 0.000 1.013 349 Y HN 0.010 nan 8.280 nan 0.000 0.554 350 T N -0.082 114.316 114.554 -0.259 0.000 2.737 350 T HA -0.157 4.192 4.350 -0.001 0.000 0.265 350 T C 1.487 176.134 174.700 -0.088 0.000 1.038 350 T CA 1.367 63.369 62.100 -0.163 0.000 1.144 350 T CB -0.499 68.312 68.868 -0.095 0.000 0.866 350 T HN 0.157 nan 8.240 nan 0.000 0.434 351 F N 1.621 121.420 119.950 -0.252 0.000 2.126 351 F HA -0.039 4.487 4.527 -0.001 0.000 0.299 351 F C 2.397 178.106 175.800 -0.151 0.000 1.096 351 F CA 1.169 59.052 58.000 -0.195 0.000 1.255 351 F CB -0.397 38.489 39.000 -0.190 0.000 0.997 351 F HN 0.006 nan 8.300 nan 0.000 0.479 352 K N 0.446 120.755 120.400 -0.153 0.000 2.044 352 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 352 K C 2.045 178.757 176.600 0.187 0.000 1.049 352 K CA 1.781 58.013 56.287 -0.091 0.000 0.927 352 K CB -0.930 31.485 32.500 -0.142 0.000 0.713 352 K HN 0.309 nan 8.250 nan 0.000 0.443 353 F N -0.959 119.001 119.950 0.017 0.000 2.161 353 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 353 F C 1.652 177.343 175.800 -0.181 0.000 1.089 353 F CA 0.167 58.126 58.000 -0.069 0.000 1.282 353 F CB -0.237 38.706 39.000 -0.094 0.000 1.010 353 F HN -0.016 nan 8.300 nan 0.000 0.485 354 F N 0.556 120.403 119.950 -0.173 0.000 2.641 354 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 354 F C 1.868 177.599 175.800 -0.114 0.000 1.146 354 F CA 0.635 58.360 58.000 -0.459 0.000 1.464 354 F CB -0.728 37.468 39.000 -1.341 0.000 1.101 354 F HN -0.039 nan 8.300 nan 0.000 0.585 355 N N 0.006 118.851 118.700 0.241 0.000 2.459 355 N HA -0.064 4.675 4.740 -0.001 0.000 0.181 355 N C 2.015 177.637 175.510 0.187 0.000 1.046 355 N CA 0.946 54.192 53.050 0.326 0.000 0.904 355 N CB -0.127 38.486 38.487 0.210 0.000 0.964 355 N HN 0.276 nan 8.380 nan 0.000 0.444 356 A N 0.667 123.536 122.820 0.081 0.000 2.016 356 A HA 0.055 4.375 4.320 -0.001 0.000 0.217 356 A C 1.102 178.689 177.584 0.005 0.000 1.162 356 A CA 0.330 52.374 52.037 0.012 0.000 0.662 356 A CB -0.054 18.901 19.000 -0.074 0.000 0.812 356 A HN 0.074 nan 8.150 nan 0.000 0.450 357 M N 0.012 119.609 119.600 -0.005 0.000 2.252 357 M HA 0.282 4.761 4.480 -0.001 0.000 0.321 357 M C 0.744 177.139 176.300 0.158 0.000 1.070 357 M CA 0.265 55.568 55.300 0.004 0.000 1.143 357 M CB -0.418 32.145 32.600 -0.062 0.000 1.498 357 M HN 0.251 nan 8.290 nan 0.000 0.445 358 G N 1.025 109.906 108.800 0.136 0.000 2.735 358 G HA2 0.449 4.408 3.960 -0.001 0.000 0.301 358 G HA3 0.449 4.408 3.960 -0.001 0.000 0.301 358 G C 0.488 175.525 174.900 0.229 0.000 1.279 358 G CA -0.407 44.791 45.100 0.162 0.000 1.019 358 G HN 0.680 nan 8.290 nan 0.000 0.497 359 E N 0.212 120.514 120.200 0.170 0.000 2.031 359 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 359 E C 0.469 177.158 176.600 0.149 0.000 0.994 359 E CA 0.855 57.351 56.400 0.160 0.000 0.800 359 E CB -0.050 29.706 29.700 0.092 0.000 0.752 359 E HN 0.568 nan 8.360 nan 0.000 0.447 360 E N 1.097 121.353 120.200 0.092 0.000 2.292 360 E HA 0.067 4.417 4.350 -0.001 0.000 0.265 360 E C -0.124 176.520 176.600 0.075 0.000 1.093 360 E CA -0.113 56.324 56.400 0.063 0.000 0.922 360 E CB 0.269 29.977 29.700 0.013 0.000 1.001 360 E HN 0.070 nan 8.360 nan 0.000 0.444 361 M N 5.620 125.276 119.600 0.093 0.000 2.077 361 M HA 0.143 4.623 4.480 -0.001 0.000 0.348 361 M C -0.066 176.273 176.300 0.065 0.000 1.252 361 M CA -0.199 55.150 55.300 0.081 0.000 1.096 361 M CB 0.384 33.053 32.600 0.116 0.000 1.568 361 M HN 0.590 nan 8.290 nan 0.000 0.456 362 L N 4.893 126.155 121.223 0.065 0.000 2.168 362 L HA 0.176 4.516 4.340 -0.001 0.000 0.203 362 L C 0.057 177.029 176.870 0.169 0.000 1.078 362 L CA 0.473 55.372 54.840 0.098 0.000 0.780 362 L CB -0.035 42.070 42.059 0.077 0.000 0.939 362 L HN 0.660 nan 8.230 nan 0.000 0.451 363 Y N -0.317 119.984 120.300 0.002 0.000 2.571 363 Y HA 0.599 5.148 4.550 -0.001 0.000 0.341 363 Y C -0.914 174.983 175.900 -0.006 0.000 1.076 363 Y CA -1.254 56.848 58.100 0.004 0.000 1.029 363 Y CB 1.580 40.041 38.460 0.002 0.000 1.308 363 Y HN -0.131 nan 8.280 nan 0.000 0.461 364 R N 3.622 123.680 120.500 -0.737 0.000 2.633 364 R HA 0.381 4.720 4.340 -0.001 0.000 0.256 364 R C -2.435 173.560 176.300 -0.509 0.000 1.131 364 R CA -0.380 55.492 56.100 -0.380 0.000 0.994 364 R CB 1.368 31.585 30.300 -0.139 0.000 1.261 364 R HN 0.908 nan 8.270 nan 0.000 0.446 365 D N 0.684 120.949 120.400 -0.224 0.000 2.652 365 D HA 0.124 4.764 4.640 -0.001 0.000 0.285 365 D C 0.069 176.300 176.300 -0.114 0.000 1.173 365 D CA -0.759 53.150 54.000 -0.153 0.000 0.981 365 D CB 0.805 41.583 40.800 -0.037 0.000 1.440 365 D HN 0.495 nan 8.370 nan 0.000 0.485 366 E N -1.214 118.890 120.200 -0.160 0.000 2.393 366 E HA -0.201 4.149 4.350 -0.001 0.000 0.201 366 E C 0.206 176.483 176.600 -0.539 0.000 1.025 366 E CA 0.983 57.208 56.400 -0.292 0.000 0.856 366 E CB -0.209 29.253 29.700 -0.397 0.000 0.771 366 E HN 0.385 nan 8.360 nan 0.000 0.526 367 H N -1.738 117.127 119.070 -0.341 0.000 3.297 367 H HA 0.353 4.909 4.556 -0.001 0.000 0.254 367 H C -0.350 173.975 175.328 -1.672 0.000 1.192 367 H CA -0.016 55.366 56.048 -1.109 0.000 1.058 367 H CB 0.592 30.039 29.762 -0.524 0.000 1.777 367 H HN 0.071 nan 8.280 nan 0.000 0.696 368 M N 1.044 120.084 119.600 -0.933 0.000 2.413 368 M HA 0.396 4.875 4.480 -0.001 0.000 0.287 368 M C -2.209 174.037 176.300 -0.090 0.000 1.186 368 M CA -0.563 54.421 55.300 -0.526 0.000 0.927 368 M CB 2.819 35.347 32.600 -0.120 0.000 1.715 368 M HN 0.024 nan 8.290 nan 0.000 0.478 369 L N 4.961 126.210 121.223 0.044 0.000 2.410 369 L HA 0.830 5.169 4.340 -0.001 0.000 0.270 369 L C -1.825 175.021 176.870 -0.039 0.000 0.983 369 L CA -0.752 54.110 54.840 0.037 0.000 0.822 369 L CB 2.183 44.239 42.059 -0.005 0.000 1.285 369 L HN 0.625 nan 8.230 nan 0.000 0.409 370 V N 2.824 122.736 119.914 -0.003 0.000 2.525 370 V HA 0.588 4.708 4.120 -0.001 0.000 0.299 370 V C 0.019 176.094 176.094 -0.032 0.000 1.034 370 V CA -0.399 61.890 62.300 -0.018 0.000 0.863 370 V CB 1.878 33.730 31.823 0.049 0.000 0.999 370 V HN 0.893 nan 8.190 nan 0.000 0.423 371 T N 1.900 116.412 114.554 -0.069 0.000 2.864 371 T HA 0.813 5.162 4.350 -0.001 0.000 0.289 371 T C -0.702 173.983 174.700 -0.024 0.000 1.082 371 T CA -0.990 61.087 62.100 -0.038 0.000 1.009 371 T CB 2.603 71.440 68.868 -0.050 0.000 1.234 371 T HN 0.653 nan 8.240 nan 0.000 0.526 372 R N 0.140 120.639 120.500 -0.001 0.000 2.561 372 R HA 0.671 5.011 4.340 -0.001 0.000 0.297 372 R C -0.697 175.617 176.300 0.022 0.000 0.969 372 R CA -0.782 55.316 56.100 -0.003 0.000 0.879 372 R CB 1.302 31.585 30.300 -0.029 0.000 1.178 372 R HN 0.638 nan 8.270 nan 0.000 0.445 373 R N 1.268 121.788 120.500 0.033 0.000 2.531 373 R HA 0.213 4.552 4.340 -0.001 0.000 0.260 373 R C 0.600 176.925 176.300 0.041 0.000 1.144 373 R CA -0.451 55.678 56.100 0.048 0.000 1.171 373 R CB 0.321 30.653 30.300 0.054 0.000 1.199 373 R HN 0.637 nan 8.270 nan 0.000 0.594 374 D N 0.874 121.299 120.400 0.043 0.000 2.123 374 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 374 D C 0.965 177.291 176.300 0.042 0.000 0.992 374 D CA 1.676 55.696 54.000 0.034 0.000 0.833 374 D CB -0.234 40.586 40.800 0.032 0.000 0.954 374 D HN 0.631 nan 8.370 nan 0.000 0.455 375 D N -0.332 120.104 120.400 0.060 0.000 2.378 375 D HA -0.020 4.620 4.640 -0.001 0.000 0.222 375 D C 1.599 177.987 176.300 0.147 0.000 0.980 375 D CA 1.171 55.223 54.000 0.088 0.000 0.907 375 D CB -0.312 40.536 40.800 0.080 0.000 0.899 375 D HN 0.332 nan 8.370 nan 0.000 0.527 376 G N -0.188 108.677 108.800 0.109 0.000 2.176 376 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.232 376 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.232 376 G C 0.376 175.356 174.900 0.133 0.000 0.986 376 G CA 0.355 45.503 45.100 0.080 0.000 0.643 376 G HN 0.837 nan 8.290 nan 0.000 0.522 377 S N -0.630 115.208 115.700 0.230 0.000 2.603 377 S HA 0.740 5.209 4.470 -0.001 0.000 0.268 377 S C 0.193 174.848 174.600 0.091 0.000 1.317 377 S CA -0.074 58.274 58.200 0.247 0.000 1.012 377 S CB 2.546 65.858 63.200 0.186 0.000 0.926 377 S HN 1.053 nan 8.310 nan 0.000 0.539 378 V N 0.904 120.858 119.914 0.067 0.000 2.715 378 V HA 0.851 4.971 4.120 -0.001 0.000 0.310 378 V C 0.159 176.244 176.094 -0.016 0.000 1.054 378 V CA -0.548 61.752 62.300 -0.000 0.000 0.928 378 V CB 1.535 33.336 31.823 -0.036 0.000 1.007 378 V HN 1.264 nan 8.190 nan 0.000 0.437 379 A N 4.004 126.795 122.820 -0.047 0.000 2.393 379 A HA 0.908 5.227 4.320 -0.001 0.000 0.306 379 A C -1.349 176.169 177.584 -0.110 0.000 1.050 379 A CA -0.490 51.497 52.037 -0.082 0.000 0.724 379 A CB 1.564 20.504 19.000 -0.100 0.000 1.248 379 A HN 0.909 nan 8.150 nan 0.000 0.424 380 L N 2.605 123.761 121.223 -0.112 0.000 2.401 380 L HA 0.824 5.164 4.340 -0.001 0.000 0.266 380 L C -1.679 175.103 176.870 -0.147 0.000 0.991 380 L CA -0.829 53.939 54.840 -0.120 0.000 0.818 380 L CB 1.623 43.617 42.059 -0.108 0.000 1.321 380 L HN 0.670 nan 8.230 nan 0.000 0.413 381 I N 4.631 125.118 120.570 -0.139 0.000 2.468 381 I HA 0.601 4.770 4.170 -0.001 0.000 0.285 381 I C -0.355 175.811 176.117 0.083 0.000 1.039 381 I CA -0.376 60.881 61.300 -0.072 0.000 1.074 381 I CB 1.896 39.770 38.000 -0.210 0.000 1.228 381 I HN 0.710 nan 8.210 nan 0.000 0.436 382 A N 6.240 129.077 122.820 0.029 0.000 2.356 382 A HA 0.942 5.262 4.320 -0.001 0.000 0.323 382 A C -1.758 175.925 177.584 0.165 0.000 1.119 382 A CA -0.439 51.523 52.037 -0.125 0.000 0.790 382 A CB 1.175 19.988 19.000 -0.312 0.000 1.273 382 A HN 0.791 nan 8.150 nan 0.000 0.452 383 W N 0.327 121.665 121.300 0.064 0.000 3.372 383 W HA 0.637 5.296 4.660 -0.001 0.000 0.315 383 W C -1.246 175.321 176.519 0.079 0.000 1.223 383 W CA -0.699 56.706 57.345 0.100 0.000 1.202 383 W CB 1.156 30.701 29.460 0.141 0.000 1.367 383 W HN 0.637 nan 8.180 nan 0.000 0.531 384 N N 2.666 121.509 118.700 0.239 0.000 2.762 384 N HA 0.022 4.761 4.740 -0.001 0.000 0.252 384 N C -0.331 175.296 175.510 0.195 0.000 1.269 384 N CA -0.334 52.770 53.050 0.091 0.000 0.799 384 N CB 0.701 39.253 38.487 0.107 0.000 1.173 384 N HN 0.589 nan 8.380 nan 0.000 0.516 385 E N 1.455 121.817 120.200 0.270 0.000 2.373 385 E HA 0.095 4.445 4.350 -0.001 0.000 0.263 385 E C -0.778 176.045 176.600 0.371 0.000 1.073 385 E CA -0.307 56.315 56.400 0.370 0.000 0.894 385 E CB 1.641 31.571 29.700 0.383 0.000 1.008 385 E HN 0.025 nan 8.360 nan 0.000 0.420 386 V N 4.627 124.817 119.914 0.459 0.000 2.284 386 V HA 0.070 4.189 4.120 -0.001 0.000 0.274 386 V C 0.991 177.237 176.094 0.253 0.000 1.023 386 V CA -0.510 61.963 62.300 0.288 0.000 0.808 386 V CB 0.652 32.585 31.823 0.185 0.000 1.035 386 V HN 0.761 nan 8.190 nan 0.000 0.445 387 M N 2.827 122.602 119.600 0.291 0.000 2.254 387 M HA 0.050 4.530 4.480 -0.001 0.000 0.265 387 M C 0.805 177.129 176.300 0.040 0.000 1.066 387 M CA 1.580 57.011 55.300 0.217 0.000 1.123 387 M CB 0.050 32.836 32.600 0.310 0.000 1.388 387 M HN 0.823 nan 8.290 nan 0.000 0.425 388 D N -1.094 119.341 120.400 0.058 0.000 2.627 388 D HA 0.264 4.903 4.640 -0.001 0.000 0.259 388 D C -0.763 175.542 176.300 0.009 0.000 1.164 388 D CA -0.558 53.457 54.000 0.025 0.000 1.087 388 D CB 1.030 41.861 40.800 0.052 0.000 1.217 388 D HN -0.030 nan 8.370 nan 0.000 0.630 389 K N 0.605 121.011 120.400 0.010 0.000 2.457 389 K HA 0.306 4.626 4.320 -0.001 0.000 0.226 389 K C -0.796 175.818 176.600 0.023 0.000 1.114 389 K CA -0.422 55.871 56.287 0.010 0.000 1.089 389 K CB 0.981 33.480 32.500 -0.001 0.000 1.739 389 K HN 0.288 nan 8.250 nan 0.000 0.473 390 T N 0.802 115.377 114.554 0.035 0.000 2.868 390 T HA 0.016 4.365 4.350 -0.001 0.000 0.292 390 T C 1.271 175.992 174.700 0.035 0.000 1.028 390 T CA -0.418 61.704 62.100 0.038 0.000 1.059 390 T CB 1.688 70.585 68.868 0.048 0.000 0.991 390 T HN 0.466 nan 8.240 nan 0.000 0.531 391 E N 0.782 121.001 120.200 0.031 0.000 2.250 391 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 391 E C 0.425 177.044 176.600 0.033 0.000 0.986 391 E CA 0.304 56.721 56.400 0.028 0.000 0.849 391 E CB 0.218 29.931 29.700 0.022 0.000 0.797 391 E HN 0.504 nan 8.360 nan 0.000 0.482 392 N N 0.781 119.502 118.700 0.035 0.000 2.776 392 N HA 0.125 4.864 4.740 -0.001 0.000 0.245 392 N C -1.810 173.728 175.510 0.047 0.000 1.121 392 N CA -1.551 51.522 53.050 0.038 0.000 0.852 392 N CB 1.528 40.032 38.487 0.028 0.000 1.142 392 N HN -0.072 nan 8.380 nan 0.000 0.514 393 P HA 0.051 nan 4.420 nan 0.000 0.221 393 P C -0.422 176.925 177.300 0.078 0.000 1.155 393 P CA 0.351 63.496 63.100 0.075 0.000 0.812 393 P CB 0.223 31.978 31.700 0.091 0.000 0.801 394 D N 1.183 121.629 120.400 0.076 0.000 2.405 394 D HA 0.056 4.695 4.640 -0.001 0.000 0.232 394 D C 0.281 176.624 176.300 0.072 0.000 1.240 394 D CA 1.253 55.304 54.000 0.084 0.000 0.881 394 D CB 0.162 41.005 40.800 0.072 0.000 1.222 394 D HN 0.097 nan 8.370 nan 0.000 0.482 395 E N 0.394 120.654 120.200 0.099 0.000 2.406 395 E HA 0.170 4.519 4.350 -0.001 0.000 0.297 395 E C -1.808 174.861 176.600 0.116 0.000 0.917 395 E CA -0.560 55.880 56.400 0.067 0.000 0.795 395 E CB 0.953 30.723 29.700 0.117 0.000 1.285 395 E HN 0.170 nan 8.360 nan 0.000 0.400 396 D N 2.671 123.050 120.400 -0.035 0.000 2.253 396 D HA 0.334 4.973 4.640 -0.001 0.000 0.249 396 D C -0.521 175.636 176.300 -0.239 0.000 1.049 396 D CA 0.006 53.980 54.000 -0.044 0.000 0.929 396 D CB 1.009 41.761 40.800 -0.079 0.000 1.176 396 D HN 0.294 nan 8.370 nan 0.000 0.437 397 Y N -0.128 119.902 120.300 -0.450 0.000 2.638 397 Y HA 0.311 4.861 4.550 -0.001 0.000 0.339 397 Y C -0.079 175.462 175.900 -0.598 0.000 1.084 397 Y CA -0.865 56.865 58.100 -0.616 0.000 1.068 397 Y CB 1.998 39.812 38.460 -1.077 0.000 1.294 397 Y HN 0.266 nan 8.280 nan 0.000 0.480 398 E N 1.395 121.412 120.200 -0.305 0.000 2.738 398 E HA 0.456 4.806 4.350 -0.001 0.000 0.347 398 E C -2.265 174.221 176.600 -0.190 0.000 1.077 398 E CA -0.160 56.096 56.400 -0.240 0.000 0.755 398 E CB 0.768 30.364 29.700 -0.173 0.000 1.576 398 E HN 0.408 nan 8.360 nan 0.000 0.379 399 V N 2.825 122.627 119.914 -0.186 0.000 2.481 399 V HA 0.338 4.458 4.120 -0.001 0.000 0.286 399 V C 0.165 176.208 176.094 -0.085 0.000 1.042 399 V CA -0.588 61.627 62.300 -0.141 0.000 0.928 399 V CB 1.606 33.354 31.823 -0.125 0.000 0.986 399 V HN 0.556 nan 8.190 nan 0.000 0.462 400 E N 3.879 124.049 120.200 -0.050 0.000 2.035 400 E HA 0.407 4.756 4.350 -0.001 0.000 0.271 400 E C -1.180 175.510 176.600 0.150 0.000 0.953 400 E CA -0.516 55.929 56.400 0.075 0.000 0.777 400 E CB 1.280 31.024 29.700 0.073 0.000 1.104 400 E HN 0.472 nan 8.360 nan 0.000 0.408 401 I N 6.128 126.731 120.570 0.056 0.000 2.331 401 I HA 0.186 4.355 4.170 -0.001 0.000 0.292 401 I C -2.075 173.882 176.117 -0.267 0.000 0.998 401 I CA -2.552 58.707 61.300 -0.069 0.000 1.267 401 I CB 0.883 38.830 38.000 -0.088 0.000 1.386 401 I HN 0.266 nan 8.210 nan 0.000 0.476 402 P HA 0.206 nan 4.420 nan 0.000 0.276 402 P C -0.922 176.085 177.300 -0.488 0.000 1.230 402 P CA -0.123 62.405 63.100 -0.953 0.000 0.776 402 P CB 1.461 32.643 31.700 -0.863 0.000 0.888 403 V N 5.226 124.876 119.914 -0.441 0.000 2.733 403 V HA 0.231 4.351 4.120 -0.001 0.000 0.306 403 V C 1.242 177.050 176.094 -0.477 0.000 1.084 403 V CA -0.647 61.403 62.300 -0.418 0.000 0.905 403 V CB 2.306 33.996 31.823 -0.222 0.000 1.010 403 V HN 0.422 nan 8.190 nan 0.000 0.424 404 R N 2.350 122.384 120.500 -0.778 0.000 2.328 404 R HA 0.154 4.493 4.340 -0.001 0.000 0.200 404 R C -0.401 175.630 176.300 -0.448 0.000 0.983 404 R CA 0.469 56.214 56.100 -0.591 0.000 1.062 404 R CB -0.560 29.403 30.300 -0.563 0.000 0.956 404 R HN 0.508 nan 8.270 nan 0.000 0.479 405 F N -0.222 119.718 119.950 -0.017 0.000 2.618 405 F HA 0.442 4.968 4.527 -0.001 0.000 0.332 405 F C 1.715 177.518 175.800 0.005 0.000 1.061 405 F CA -1.456 56.544 58.000 -0.001 0.000 0.974 405 F CB 0.618 39.622 39.000 0.007 0.000 1.310 405 F HN -0.280 nan 8.300 nan 0.000 0.491 406 R N -0.664 119.973 120.500 0.227 0.000 2.257 406 R HA 0.206 4.546 4.340 -0.001 0.000 0.195 406 R C -0.815 175.559 176.300 0.125 0.000 0.921 406 R CA 0.268 56.447 56.100 0.132 0.000 1.069 406 R CB 0.098 30.454 30.300 0.093 0.000 1.115 406 R HN 0.467 nan 8.270 nan 0.000 0.571 407 D N 1.926 122.403 120.400 0.128 0.000 2.329 407 D HA 0.315 4.954 4.640 -0.001 0.000 0.232 407 D C -1.169 175.195 176.300 0.106 0.000 1.088 407 D CA -0.425 53.630 54.000 0.092 0.000 0.835 407 D CB 2.123 42.955 40.800 0.052 0.000 1.078 407 D HN -0.150 nan 8.370 nan 0.000 0.495 408 V N 4.996 124.982 119.914 0.120 0.000 2.417 408 V HA 0.300 4.420 4.120 -0.001 0.000 0.291 408 V C -0.144 176.037 176.094 0.145 0.000 1.024 408 V CA -0.993 61.388 62.300 0.135 0.000 0.861 408 V CB 1.356 33.264 31.823 0.143 0.000 0.985 408 V HN 0.354 nan 8.190 nan 0.000 0.436 409 F N 6.724 126.663 119.950 -0.018 0.000 2.404 409 F HA 0.670 5.197 4.527 -0.001 0.000 0.345 409 F C -0.267 175.528 175.800 -0.008 0.000 1.110 409 F CA -1.057 56.927 58.000 -0.026 0.000 1.130 409 F CB 0.652 39.617 39.000 -0.057 0.000 1.129 409 F HN 0.334 nan 8.300 nan 0.000 0.500 410 I N 6.285 126.440 120.570 -0.691 0.000 2.433 410 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 410 I C -0.759 174.826 176.117 -0.887 0.000 1.001 410 I CA -0.921 60.012 61.300 -0.611 0.000 1.119 410 I CB 1.893 39.765 38.000 -0.213 0.000 1.289 410 I HN 0.532 nan 8.210 nan 0.000 0.438 411 K N 7.137 127.122 120.400 -0.692 0.000 2.483 411 K HA 0.462 4.782 4.320 -0.001 0.000 0.256 411 K C -0.885 175.424 176.600 -0.485 0.000 0.961 411 K CA -0.702 55.259 56.287 -0.544 0.000 0.873 411 K CB 1.420 33.675 32.500 -0.409 0.000 1.107 411 K HN 0.591 nan 8.250 nan 0.000 0.432 412 R N 3.689 123.875 120.500 -0.523 0.000 2.445 412 R HA 0.262 4.602 4.340 -0.001 0.000 0.308 412 R C -1.068 174.896 176.300 -0.560 0.000 0.961 412 R CA -0.429 55.227 56.100 -0.740 0.000 0.862 412 R CB 1.317 31.074 30.300 -0.905 0.000 1.144 412 R HN 0.640 nan 8.270 nan 0.000 0.447 413 Q N 4.139 123.562 119.800 -0.628 0.000 2.340 413 Q HA 0.399 4.739 4.340 -0.001 0.000 0.268 413 Q C -1.339 174.411 176.000 -0.416 0.000 1.031 413 Q CA -0.870 54.650 55.803 -0.472 0.000 0.804 413 Q CB 2.660 31.081 28.738 -0.529 0.000 1.286 413 Q HN 0.365 nan 8.270 nan 0.000 0.448 414 L N 3.614 124.716 121.223 -0.201 0.000 2.386 414 L HA 0.590 4.929 4.340 -0.001 0.000 0.271 414 L C -1.624 175.296 176.870 0.084 0.000 0.993 414 L CA -0.770 54.018 54.840 -0.085 0.000 0.819 414 L CB 1.780 43.718 42.059 -0.202 0.000 1.294 414 L HN 0.670 nan 8.230 nan 0.000 0.414 415 I N 4.683 125.373 120.570 0.201 0.000 2.468 415 I HA 0.364 4.534 4.170 -0.001 0.000 0.285 415 I C -0.654 175.592 176.117 0.215 0.000 1.039 415 I CA -0.198 61.226 61.300 0.207 0.000 1.074 415 I CB 1.595 39.709 38.000 0.189 0.000 1.228 415 I HN 0.701 nan 8.210 nan 0.000 0.436 416 D N 5.458 125.998 120.400 0.233 0.000 3.158 416 D HA 0.166 4.806 4.640 -0.001 0.000 0.314 416 D C 0.603 177.023 176.300 0.199 0.000 1.308 416 D CA -0.281 53.852 54.000 0.223 0.000 1.001 416 D CB 0.385 41.324 40.800 0.232 0.000 1.389 416 D HN 0.287 nan 8.370 nan 0.000 0.595 417 E N -0.255 120.050 120.200 0.176 0.000 2.427 417 E HA -0.077 4.273 4.350 -0.001 0.000 0.196 417 E C 0.730 177.369 176.600 0.065 0.000 1.028 417 E CA 1.085 57.572 56.400 0.145 0.000 0.864 417 E CB 0.057 29.845 29.700 0.147 0.000 0.813 417 E HN 0.440 nan 8.360 nan 0.000 0.514 418 E N -0.060 120.145 120.200 0.009 0.000 2.473 418 E HA 0.110 4.460 4.350 -0.001 0.000 0.204 418 E C -0.453 175.897 176.600 -0.417 0.000 0.994 418 E CA 0.178 56.455 56.400 -0.206 0.000 0.945 418 E CB 0.368 29.882 29.700 -0.309 0.000 0.990 418 E HN 0.263 nan 8.360 nan 0.000 0.493 419 H N -1.243 117.875 119.070 0.081 0.000 2.689 419 H HA 0.408 4.964 4.556 -0.001 0.000 0.346 419 H C 0.395 175.768 175.328 0.074 0.000 1.037 419 H CA -0.233 55.854 56.048 0.065 0.000 1.234 419 H CB 1.733 31.522 29.762 0.045 0.000 1.572 419 H HN 0.159 nan 8.280 nan 0.000 0.524 420 G N 3.165 112.067 108.800 0.170 0.000 2.176 420 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.252 420 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.252 420 G C 0.181 175.194 174.900 0.187 0.000 1.024 420 G CA 0.462 45.658 45.100 0.160 0.000 0.755 420 G HN 0.763 nan 8.290 nan 0.000 0.507 421 N N 0.570 119.359 118.700 0.149 0.000 3.114 421 N HA 0.309 5.049 4.740 -0.001 0.000 0.289 421 N C -0.403 175.171 175.510 0.107 0.000 1.519 421 N CA -1.579 51.556 53.050 0.141 0.000 1.026 421 N CB 0.986 39.544 38.487 0.118 0.000 1.306 421 N HN 0.136 nan 8.380 nan 0.000 0.495 422 P HA -0.195 nan 4.420 nan 0.000 0.216 422 P C 1.307 178.660 177.300 0.088 0.000 1.154 422 P CA 1.013 64.231 63.100 0.197 0.000 0.865 422 P CB -0.087 31.832 31.700 0.366 0.000 0.789 423 W N 1.794 122.807 121.300 -0.479 0.000 2.321 423 W HA -0.136 4.523 4.660 -0.001 0.000 0.306 423 W C 2.425 178.841 176.519 -0.172 0.000 1.217 423 W CA 2.781 59.685 57.345 -0.736 0.000 1.257 423 W CB -1.440 27.553 29.460 -0.777 0.000 1.145 423 W HN -0.048 nan 8.180 nan 0.000 0.509 424 G N -0.690 107.908 108.800 -0.335 0.000 2.446 424 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 424 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 424 G C 1.455 175.940 174.900 -0.692 0.000 1.168 424 G CA 1.759 46.487 45.100 -0.619 0.000 0.771 424 G HN 0.317 nan 8.290 nan 0.000 0.551 425 T N -0.251 114.109 114.554 -0.324 0.000 2.821 425 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 425 T C 1.807 176.505 174.700 -0.004 0.000 1.046 425 T CA 1.224 63.243 62.100 -0.135 0.000 1.139 425 T CB -0.249 68.677 68.868 0.097 0.000 0.871 425 T HN 0.519 nan 8.240 nan 0.000 0.454 426 W N 1.924 123.152 121.300 -0.121 0.000 2.338 426 W HA -0.101 4.559 4.660 -0.001 0.000 0.304 426 W C 1.660 178.111 176.519 -0.114 0.000 1.212 426 W CA 0.707 58.050 57.345 -0.003 0.000 1.264 426 W CB -0.623 28.951 29.460 0.191 0.000 1.142 426 W HN 0.222 nan 8.180 nan 0.000 0.512 427 I N -0.428 119.927 120.570 -0.357 0.000 2.202 427 I HA -0.362 3.808 4.170 -0.001 0.000 0.242 427 I C 2.566 178.498 176.117 -0.307 0.000 1.091 427 I CA 1.505 62.489 61.300 -0.527 0.000 1.368 427 I CB -0.958 36.682 38.000 -0.600 0.000 1.058 427 I HN -0.028 nan 8.210 nan 0.000 0.410 428 H N 0.651 119.592 119.070 -0.215 0.000 2.353 428 H HA -0.189 4.366 4.556 -0.001 0.000 0.298 428 H C 2.253 177.497 175.328 -0.139 0.000 1.103 428 H CA 1.561 57.520 56.048 -0.149 0.000 1.293 428 H CB -0.569 29.137 29.762 -0.093 0.000 1.372 428 H HN 0.364 nan 8.280 nan 0.000 0.501 429 M N -0.803 118.794 119.600 -0.006 0.000 2.549 429 M HA 0.045 4.525 4.480 -0.001 0.000 0.260 429 M C 1.071 177.291 176.300 -0.132 0.000 1.076 429 M CA 1.048 56.322 55.300 -0.043 0.000 1.090 429 M CB 0.426 33.026 32.600 0.000 0.000 1.418 429 M HN 0.448 nan 8.290 nan 0.000 0.486 430 G N 1.349 110.007 108.800 -0.237 0.000 2.167 430 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.194 430 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.194 430 G C -0.054 174.585 174.900 -0.434 0.000 1.027 430 G CA -0.259 44.680 45.100 -0.269 0.000 0.717 430 G HN 0.490 nan 8.290 nan 0.000 0.501 431 R N -1.578 118.419 120.500 -0.840 0.000 3.158 431 R HA -0.169 4.170 4.340 -0.001 0.000 0.244 431 R C -1.954 173.995 176.300 -0.584 0.000 0.900 431 R CA 0.857 56.053 56.100 -1.505 0.000 0.618 431 R CB -1.526 28.002 30.300 -1.288 0.000 1.061 431 R HN 0.556 nan 8.270 nan 0.000 0.471 432 P HA -0.060 nan 4.420 nan 0.000 0.267 432 P C 0.075 177.483 177.300 0.180 0.000 1.205 432 P CA 0.229 63.342 63.100 0.022 0.000 0.765 432 P CB 0.761 32.506 31.700 0.075 0.000 0.828 433 R N 2.265 122.700 120.500 -0.107 0.000 2.090 433 R HA -0.032 4.307 4.340 -0.001 0.000 0.228 433 R C 0.333 176.196 176.300 -0.728 0.000 1.110 433 R CA 1.441 57.247 56.100 -0.489 0.000 0.973 433 R CB -0.153 29.554 30.300 -0.990 0.000 0.869 433 R HN 0.595 nan 8.270 nan 0.000 0.440 434 Y N 1.410 121.769 120.300 0.098 0.000 2.658 434 Y HA 0.302 4.852 4.550 -0.001 0.000 0.362 434 Y C -2.023 173.912 175.900 0.058 0.000 1.017 434 Y CA -2.581 55.551 58.100 0.053 0.000 1.134 434 Y CB 0.408 38.885 38.460 0.027 0.000 1.144 434 Y HN 0.013 nan 8.280 nan 0.000 0.655 435 P HA -0.026 nan 4.420 nan 0.000 0.269 435 P C 0.204 177.562 177.300 0.097 0.000 1.211 435 P CA 0.241 63.414 63.100 0.122 0.000 0.781 435 P CB 1.198 32.972 31.700 0.124 0.000 0.877 436 S N 0.372 116.118 115.700 0.076 0.000 2.669 436 S HA 0.223 4.693 4.470 -0.001 0.000 0.270 436 S C 1.224 175.848 174.600 0.040 0.000 1.225 436 S CA -0.676 57.557 58.200 0.055 0.000 0.991 436 S CB 1.080 64.307 63.200 0.046 0.000 0.987 436 S HN 0.366 nan 8.310 nan 0.000 0.552 437 K N 0.494 120.910 120.400 0.027 0.000 2.127 437 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 437 K C 2.090 178.701 176.600 0.018 0.000 1.047 437 K CA 2.001 58.297 56.287 0.016 0.000 0.927 437 K CB -0.195 32.311 32.500 0.010 0.000 0.716 437 K HN 0.808 nan 8.250 nan 0.000 0.450 438 E N 0.577 120.792 120.200 0.025 0.000 2.158 438 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 438 E C 1.893 178.516 176.600 0.039 0.000 0.982 438 E CA 0.619 57.036 56.400 0.027 0.000 0.823 438 E CB 0.255 29.970 29.700 0.026 0.000 0.766 438 E HN 0.304 nan 8.360 nan 0.000 0.468 439 Q N -0.122 119.707 119.800 0.049 0.000 2.079 439 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 439 Q C 2.277 178.319 176.000 0.070 0.000 0.974 439 Q CA 1.466 57.312 55.803 0.070 0.000 0.840 439 Q CB 0.168 28.958 28.738 0.087 0.000 0.898 439 Q HN 0.198 nan 8.270 nan 0.000 0.430 440 V N 1.844 121.785 119.914 0.045 0.000 2.343 440 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 440 V C 2.125 178.228 176.094 0.014 0.000 1.051 440 V CA 1.858 64.168 62.300 0.017 0.000 1.036 440 V CB -0.776 31.041 31.823 -0.011 0.000 0.654 440 V HN 0.507 nan 8.190 nan 0.000 0.451 441 N N 0.095 118.805 118.700 0.018 0.000 2.120 441 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 441 N C 1.801 177.332 175.510 0.035 0.000 1.024 441 N CA 2.074 55.134 53.050 0.017 0.000 0.852 441 N CB -0.024 38.473 38.487 0.016 0.000 1.003 441 N HN 0.489 nan 8.380 nan 0.000 0.424 442 T N 2.277 116.861 114.554 0.049 0.000 2.684 442 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 442 T C 2.085 176.835 174.700 0.082 0.000 1.036 442 T CA 0.964 63.102 62.100 0.064 0.000 1.148 442 T CB -0.265 68.646 68.868 0.072 0.000 0.863 442 T HN 0.188 nan 8.240 nan 0.000 0.436 443 L N 0.495 121.775 121.223 0.096 0.000 1.990 443 L HA -0.160 4.180 4.340 -0.001 0.000 0.213 443 L C 2.866 179.794 176.870 0.096 0.000 1.072 443 L CA 1.668 56.582 54.840 0.124 0.000 0.755 443 L CB -0.554 41.584 42.059 0.132 0.000 0.889 443 L HN 0.182 nan 8.230 nan 0.000 0.432 444 R N 0.340 120.870 120.500 0.049 0.000 2.105 444 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 444 R C 2.099 178.437 176.300 0.063 0.000 1.135 444 R CA 1.611 57.729 56.100 0.029 0.000 0.967 444 R CB -0.058 30.232 30.300 -0.017 0.000 0.861 444 R HN 0.424 nan 8.270 nan 0.000 0.442 445 E N -0.635 119.603 120.200 0.064 0.000 2.107 445 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 445 E C 1.882 178.533 176.600 0.086 0.000 0.982 445 E CA 1.257 57.698 56.400 0.069 0.000 0.809 445 E CB 0.217 29.952 29.700 0.058 0.000 0.756 445 E HN 0.169 nan 8.360 nan 0.000 0.459 446 V N 1.104 121.077 119.914 0.098 0.000 2.488 446 V HA -0.081 4.038 4.120 -0.001 0.000 0.246 446 V C 1.566 177.740 176.094 0.133 0.000 1.046 446 V CA 1.215 63.581 62.300 0.110 0.000 1.053 446 V CB -0.236 31.657 31.823 0.117 0.000 0.679 446 V HN 0.200 nan 8.190 nan 0.000 0.458 447 A N 0.661 123.576 122.820 0.158 0.000 2.863 447 A HA 0.169 4.488 4.320 -0.001 0.000 0.246 447 A C 0.485 178.243 177.584 0.291 0.000 1.772 447 A CA 0.537 52.710 52.037 0.227 0.000 1.456 447 A CB -0.777 18.344 19.000 0.202 0.000 0.930 447 A HN 0.532 nan 8.150 nan 0.000 0.630 448 K N 0.829 121.309 120.400 0.133 0.000 2.498 448 K HA 0.455 4.774 4.320 -0.001 0.000 0.254 448 K C -3.021 173.455 176.600 -0.207 0.000 0.933 448 K CA -1.967 54.292 56.287 -0.046 0.000 0.806 448 K CB 2.808 35.339 32.500 0.051 0.000 1.301 448 K HN 0.108 nan 8.250 nan 0.000 0.432 449 P HA 0.009 nan 4.420 nan 0.000 0.274 449 P C -1.019 176.220 177.300 -0.102 0.000 1.246 449 P CA -0.241 62.717 63.100 -0.236 0.000 0.795 449 P CB 0.732 32.311 31.700 -0.201 0.000 1.006 450 E N 1.111 121.252 120.200 -0.097 0.000 2.289 450 E HA 0.304 4.654 4.350 -0.001 0.000 0.278 450 E C -0.617 175.878 176.600 -0.176 0.000 1.032 450 E CA -0.673 55.634 56.400 -0.154 0.000 0.854 450 E CB 0.174 29.639 29.700 -0.392 0.000 1.046 450 E HN 0.266 nan 8.360 nan 0.000 0.409 451 I N 1.792 122.279 120.570 -0.138 0.000 2.433 451 I HA 0.445 4.614 4.170 -0.001 0.000 0.292 451 I C -0.593 175.435 176.117 -0.148 0.000 1.001 451 I CA -0.722 60.485 61.300 -0.155 0.000 1.119 451 I CB 1.602 39.543 38.000 -0.099 0.000 1.289 451 I HN 0.415 nan 8.210 nan 0.000 0.438 452 M N 5.197 124.679 119.600 -0.198 0.000 2.263 452 M HA 0.498 4.978 4.480 -0.001 0.000 0.295 452 M C -0.618 175.575 176.300 -0.179 0.000 1.028 452 M CA -0.485 54.719 55.300 -0.161 0.000 0.921 452 M CB 2.622 35.118 32.600 -0.172 0.000 1.601 452 M HN 0.872 nan 8.290 nan 0.000 0.440 453 T N -0.311 114.185 114.554 -0.097 0.000 2.936 453 T HA 0.908 5.257 4.350 -0.001 0.000 0.282 453 T C 0.062 174.733 174.700 -0.047 0.000 1.003 453 T CA -0.615 61.428 62.100 -0.095 0.000 1.005 453 T CB 1.854 70.792 68.868 0.117 0.000 1.097 453 T HN 0.832 nan 8.240 nan 0.000 0.532 454 S N -0.423 115.253 115.700 -0.041 0.000 2.683 454 S HA 0.536 5.006 4.470 -0.001 0.000 0.269 454 S C -2.012 172.630 174.600 0.070 0.000 1.165 454 S CA -0.952 57.259 58.200 0.018 0.000 0.840 454 S CB 1.673 64.867 63.200 -0.009 0.000 1.169 454 S HN 1.052 nan 8.310 nan 0.000 0.490 455 Q N 1.280 121.127 119.800 0.077 0.000 2.567 455 Q HA 0.456 4.796 4.340 -0.001 0.000 0.233 455 Q C -3.215 172.830 176.000 0.073 0.000 0.833 455 Q CA -0.927 54.940 55.803 0.107 0.000 0.844 455 Q CB 2.145 30.967 28.738 0.141 0.000 1.423 455 Q HN 0.781 nan 8.270 nan 0.000 0.442 456 P HA 0.616 nan 4.420 nan 0.000 0.295 456 P C -1.040 176.300 177.300 0.065 0.000 1.303 456 P CA -0.593 62.542 63.100 0.058 0.000 0.907 456 P CB 2.221 33.952 31.700 0.051 0.000 1.322 457 V N -0.192 119.757 119.914 0.059 0.000 2.604 457 V HA 0.590 4.709 4.120 -0.001 0.000 0.305 457 V C 0.137 176.269 176.094 0.064 0.000 1.043 457 V CA -0.890 61.449 62.300 0.064 0.000 0.888 457 V CB 1.401 33.257 31.823 0.054 0.000 0.995 457 V HN 0.815 nan 8.190 nan 0.000 0.429 458 A N 4.412 127.276 122.820 0.075 0.000 2.309 458 A HA 0.589 4.909 4.320 -0.001 0.000 0.290 458 A C -0.023 177.602 177.584 0.069 0.000 1.206 458 A CA -0.445 51.634 52.037 0.070 0.000 0.850 458 A CB -0.059 18.978 19.000 0.063 0.000 1.118 458 A HN 0.787 nan 8.150 nan 0.000 0.523 459 N N 2.160 120.902 118.700 0.071 0.000 2.399 459 N HA 0.284 5.024 4.740 -0.001 0.000 0.295 459 N C -0.831 174.729 175.510 0.085 0.000 1.048 459 N CA -0.190 52.898 53.050 0.063 0.000 0.886 459 N CB 1.479 39.993 38.487 0.045 0.000 1.185 459 N HN 0.643 nan 8.380 nan 0.000 0.487 460 D N 1.172 121.618 120.400 0.076 0.000 3.041 460 D HA -0.176 4.463 4.640 -0.001 0.000 0.220 460 D C 0.892 177.298 176.300 0.177 0.000 1.157 460 D CA 1.353 55.408 54.000 0.092 0.000 0.876 460 D CB -1.213 39.621 40.800 0.057 0.000 1.107 460 D HN 0.979 nan 8.370 nan 0.000 0.422 461 G N -1.079 107.802 108.800 0.136 0.000 2.199 461 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.254 461 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.254 461 G C -0.049 174.862 174.900 0.018 0.000 0.982 461 G CA 0.577 45.728 45.100 0.085 0.000 0.632 461 G HN 0.416 nan 8.290 nan 0.000 0.529 462 Y N -0.672 119.616 120.300 -0.021 0.000 2.446 462 Y HA 0.739 5.289 4.550 -0.001 0.000 0.345 462 Y C 0.250 176.139 175.900 -0.018 0.000 0.984 462 Y CA -1.113 56.971 58.100 -0.027 0.000 1.058 462 Y CB 1.891 40.331 38.460 -0.033 0.000 1.220 462 Y HN 0.247 nan 8.280 nan 0.000 0.455 463 L N 3.762 125.040 121.223 0.093 0.000 2.322 463 L HA 0.517 4.857 4.340 -0.001 0.000 0.281 463 L C -0.732 176.169 176.870 0.051 0.000 1.014 463 L CA -0.559 54.316 54.840 0.058 0.000 0.815 463 L CB 0.928 43.004 42.059 0.029 0.000 1.247 463 L HN 0.646 nan 8.230 nan 0.000 0.421 464 N N 5.899 124.620 118.700 0.035 0.000 2.426 464 N HA 0.343 5.082 4.740 -0.001 0.000 0.257 464 N C -1.370 174.133 175.510 -0.011 0.000 1.002 464 N CA -0.339 52.715 53.050 0.006 0.000 0.942 464 N CB 1.150 39.636 38.487 -0.001 0.000 1.112 464 N HN 0.615 nan 8.380 nan 0.000 0.499 465 L N 3.293 124.492 121.223 -0.041 0.000 2.295 465 L HA 0.433 4.773 4.340 -0.001 0.000 0.285 465 L C 0.159 176.998 176.870 -0.051 0.000 1.035 465 L CA -0.547 54.273 54.840 -0.034 0.000 0.806 465 L CB 1.327 43.316 42.059 -0.116 0.000 1.214 465 L HN 0.282 nan 8.230 nan 0.000 0.426 466 K N 4.694 125.105 120.400 0.019 0.000 2.345 466 K HA 0.719 5.039 4.320 -0.001 0.000 0.255 466 K C -1.313 175.359 176.600 0.121 0.000 0.934 466 K CA -0.539 55.716 56.287 -0.053 0.000 0.801 466 K CB 2.227 34.715 32.500 -0.021 0.000 1.137 466 K HN 0.383 nan 8.250 nan 0.000 0.424 467 F N -1.076 118.895 119.950 0.036 0.000 2.744 467 F HA 0.524 5.050 4.527 -0.001 0.000 0.311 467 F C -1.811 174.055 175.800 0.111 0.000 1.144 467 F CA -1.443 56.601 58.000 0.073 0.000 0.938 467 F CB 0.786 39.846 39.000 0.100 0.000 1.292 467 F HN 0.075 nan 8.300 nan 0.000 0.444 468 K N 2.095 122.725 120.400 0.383 0.000 2.244 468 K HA 0.691 5.010 4.320 -0.001 0.000 0.260 468 K C -1.590 175.200 176.600 0.317 0.000 0.951 468 K CA -0.625 55.834 56.287 0.286 0.000 0.826 468 K CB 1.786 34.389 32.500 0.171 0.000 1.108 468 K HN 0.620 nan 8.250 nan 0.000 0.433 469 L N 2.421 123.828 121.223 0.307 0.000 2.265 469 L HA 0.482 4.822 4.340 -0.001 0.000 0.289 469 L C 0.845 177.829 176.870 0.190 0.000 1.033 469 L CA 0.168 55.154 54.840 0.243 0.000 0.814 469 L CB 1.261 43.468 42.059 0.247 0.000 1.203 469 L HN 0.821 nan 8.230 nan 0.000 0.423 470 G N 2.318 111.221 108.800 0.172 0.000 2.525 470 G HA2 0.108 4.067 3.960 -0.001 0.000 0.276 470 G HA3 0.108 4.067 3.960 -0.001 0.000 0.276 470 G C -0.264 174.732 174.900 0.159 0.000 1.388 470 G CA -0.648 44.544 45.100 0.154 0.000 1.050 470 G HN 0.574 nan 8.290 nan 0.000 0.520 471 K N 0.546 121.036 120.400 0.151 0.000 2.451 471 K HA -0.044 4.275 4.320 -0.001 0.000 0.280 471 K C 0.311 177.033 176.600 0.203 0.000 1.020 471 K CA 0.214 56.600 56.287 0.165 0.000 1.008 471 K CB -0.022 32.566 32.500 0.146 0.000 0.917 471 K HN 0.542 nan 8.250 nan 0.000 0.478 472 N N 0.310 119.153 118.700 0.239 0.000 2.681 472 N HA -0.247 4.492 4.740 -0.001 0.000 0.250 472 N C -0.488 175.168 175.510 0.244 0.000 1.133 472 N CA 1.166 54.383 53.050 0.278 0.000 0.732 472 N CB -1.414 37.265 38.487 0.320 0.000 1.107 472 N HN 0.665 nan 8.380 nan 0.000 0.559 473 A N 0.039 122.993 122.820 0.224 0.000 2.386 473 A HA 0.548 4.868 4.320 -0.001 0.000 0.246 473 A C 0.508 178.238 177.584 0.244 0.000 1.089 473 A CA 0.094 52.261 52.037 0.215 0.000 0.790 473 A CB 0.940 20.052 19.000 0.187 0.000 1.042 473 A HN 0.122 nan 8.150 nan 0.000 0.497 474 V N 1.257 121.317 119.914 0.242 0.000 2.655 474 V HA 0.496 4.616 4.120 -0.001 0.000 0.301 474 V C -0.595 175.652 176.094 0.256 0.000 1.082 474 V CA -0.514 61.967 62.300 0.301 0.000 0.899 474 V CB 1.123 33.145 31.823 0.332 0.000 1.014 474 V HN 0.955 nan 8.190 nan 0.000 0.429 475 V N 6.189 126.164 119.914 0.102 0.000 2.914 475 V HA 0.756 4.875 4.120 -0.001 0.000 0.314 475 V C -1.398 174.528 176.094 -0.281 0.000 1.084 475 V CA -0.635 61.577 62.300 -0.147 0.000 0.963 475 V CB 2.185 33.841 31.823 -0.279 0.000 1.025 475 V HN 0.790 nan 8.190 nan 0.000 0.432 476 L N 5.377 126.241 121.223 -0.599 0.000 2.410 476 L HA 0.634 4.973 4.340 -0.001 0.000 0.270 476 L C -2.087 174.453 176.870 -0.550 0.000 0.983 476 L CA -0.509 53.973 54.840 -0.596 0.000 0.822 476 L CB 2.076 43.512 42.059 -1.039 0.000 1.285 476 L HN 0.798 nan 8.230 nan 0.000 0.409 477 Y N 2.609 122.657 120.300 -0.419 0.000 2.350 477 Y HA 0.416 4.965 4.550 -0.001 0.000 0.338 477 Y C -0.333 175.404 175.900 -0.272 0.000 0.961 477 Y CA -0.637 57.255 58.100 -0.346 0.000 1.100 477 Y CB 2.030 40.306 38.460 -0.306 0.000 1.179 477 Y HN 0.475 nan 8.280 nan 0.000 0.454 478 E N 4.844 124.961 120.200 -0.139 0.000 2.185 478 E HA 0.447 4.796 4.350 -0.001 0.000 0.261 478 E C -1.361 175.179 176.600 -0.099 0.000 0.879 478 E CA -0.543 55.791 56.400 -0.110 0.000 0.756 478 E CB 1.613 31.236 29.700 -0.128 0.000 1.152 478 E HN 0.504 nan 8.360 nan 0.000 0.416 479 L N 3.514 124.725 121.223 -0.021 0.000 2.276 479 L HA 0.387 4.727 4.340 -0.001 0.000 0.286 479 L C 0.374 177.311 176.870 0.111 0.000 1.024 479 L CA -0.572 54.281 54.840 0.020 0.000 0.826 479 L CB 0.666 42.757 42.059 0.053 0.000 1.211 479 L HN 0.541 nan 8.230 nan 0.000 0.422 480 T N -1.357 113.245 114.554 0.081 0.000 2.938 480 T HA 0.368 4.717 4.350 -0.001 0.000 0.285 480 T C -0.329 174.261 174.700 -0.185 0.000 1.028 480 T CA -0.894 61.227 62.100 0.035 0.000 1.005 480 T CB 2.172 71.075 68.868 0.058 0.000 1.157 480 T HN 0.512 nan 8.240 nan 0.000 0.550 481 E N 0.518 120.265 120.200 -0.755 0.000 2.290 481 E HA 0.187 4.536 4.350 -0.001 0.000 0.277 481 E C -0.107 176.283 176.600 -0.351 0.000 1.035 481 E CA -0.555 55.259 56.400 -0.978 0.000 0.873 481 E CB 0.611 29.344 29.700 -1.612 0.000 1.029 481 E HN 0.512 nan 8.360 nan 0.000 0.419 482 R N 5.702 126.103 120.500 -0.166 0.000 2.202 482 R HA 0.270 4.610 4.340 -0.001 0.000 0.334 482 R C -0.710 175.539 176.300 -0.086 0.000 1.036 482 R CA -0.368 55.687 56.100 -0.075 0.000 0.878 482 R CB 0.468 30.782 30.300 0.024 0.000 1.067 482 R HN 0.579 nan 8.270 nan 0.000 0.457 483 I N 4.664 125.176 120.570 -0.097 0.000 2.388 483 I HA 0.090 4.260 4.170 -0.001 0.000 0.281 483 I C -0.092 175.995 176.117 -0.050 0.000 1.046 483 I CA -0.581 60.678 61.300 -0.067 0.000 1.187 483 I CB 1.239 39.195 38.000 -0.074 0.000 1.351 483 I HN 0.578 nan 8.210 nan 0.000 0.472 484 D N 6.046 126.430 120.400 -0.027 0.000 2.417 484 D HA 0.018 4.658 4.640 -0.001 0.000 0.250 484 D C 0.384 176.692 176.300 0.013 0.000 1.166 484 D CA 0.561 54.555 54.000 -0.011 0.000 0.881 484 D CB 1.104 41.904 40.800 0.000 0.000 1.164 484 D HN 0.563 nan 8.370 nan 0.000 0.467 485 E N 1.407 121.634 120.200 0.045 0.000 2.538 485 E HA 0.045 4.395 4.350 -0.001 0.000 0.207 485 E C 1.529 178.253 176.600 0.207 0.000 1.002 485 E CA -0.153 56.300 56.400 0.089 0.000 0.952 485 E CB 0.529 30.283 29.700 0.090 0.000 1.031 485 E HN 0.323 nan 8.360 nan 0.000 0.476 486 S N 0.888 116.689 115.700 0.168 0.000 2.387 486 S HA -0.212 4.257 4.470 -0.001 0.000 0.230 486 S C 2.064 176.802 174.600 0.230 0.000 1.035 486 S CA 1.654 59.971 58.200 0.196 0.000 1.014 486 S CB -0.246 62.977 63.200 0.038 0.000 0.836 486 S HN 0.415 nan 8.310 nan 0.000 0.466 487 S N 0.896 116.668 115.700 0.119 0.000 2.547 487 S HA -0.054 4.415 4.470 -0.001 0.000 0.235 487 S C 1.378 176.012 174.600 0.057 0.000 0.980 487 S CA 1.100 59.346 58.200 0.077 0.000 0.941 487 S CB -0.701 62.522 63.200 0.038 0.000 0.763 487 S HN 0.487 nan 8.310 nan 0.000 0.532 488 T N 0.379 114.960 114.554 0.045 0.000 3.081 488 T HA 0.144 4.494 4.350 -0.001 0.000 0.255 488 T C -0.397 174.179 174.700 -0.207 0.000 1.113 488 T CA 0.270 62.300 62.100 -0.117 0.000 1.082 488 T CB -0.350 68.372 68.868 -0.244 0.000 0.939 488 T HN 0.520 nan 8.240 nan 0.000 0.506 489 Y N 1.924 122.212 120.300 -0.021 0.000 2.691 489 Y HA 0.402 4.951 4.550 -0.001 0.000 0.338 489 Y C 0.567 176.458 175.900 -0.016 0.000 1.148 489 Y CA -1.753 56.334 58.100 -0.021 0.000 1.430 489 Y CB -0.934 37.511 38.460 -0.025 0.000 1.303 489 Y HN 0.124 nan 8.280 nan 0.000 0.499 490 I N 3.117 123.722 120.570 0.059 0.000 2.943 490 I HA -0.139 4.031 4.170 -0.001 0.000 0.296 490 I C 1.394 177.545 176.117 0.056 0.000 1.220 490 I CA 1.306 62.630 61.300 0.041 0.000 1.409 490 I CB -0.194 37.812 38.000 0.011 0.000 1.374 490 I HN 0.975 nan 8.210 nan 0.000 0.545 491 G N 5.271 114.099 108.800 0.047 0.000 2.162 491 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 491 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 491 G C 0.337 175.261 174.900 0.040 0.000 0.976 491 G CA -0.305 44.818 45.100 0.038 0.000 0.655 491 G HN 0.604 nan 8.290 nan 0.000 0.533 492 L N 0.807 122.067 121.223 0.060 0.000 2.584 492 L HA 0.423 4.762 4.340 -0.001 0.000 0.272 492 L C -0.219 176.653 176.870 0.004 0.000 1.195 492 L CA 1.235 56.094 54.840 0.032 0.000 0.920 492 L CB 0.562 42.645 42.059 0.041 0.000 1.173 492 L HN 0.290 nan 8.230 nan 0.000 0.489 493 D N 2.749 123.141 120.400 -0.013 0.000 2.362 493 D HA 0.107 4.746 4.640 -0.001 0.000 0.232 493 D C 0.356 176.649 176.300 -0.012 0.000 1.329 493 D CA -0.441 53.554 54.000 -0.008 0.000 0.944 493 D CB 0.798 41.602 40.800 0.008 0.000 1.471 493 D HN 0.477 nan 8.370 nan 0.000 0.533 494 D N 0.638 121.019 120.400 -0.031 0.000 2.271 494 D HA -0.156 4.484 4.640 -0.001 0.000 0.207 494 D C 1.805 178.133 176.300 0.047 0.000 0.983 494 D CA 1.223 55.201 54.000 -0.037 0.000 0.878 494 D CB 0.061 40.811 40.800 -0.083 0.000 0.920 494 D HN 0.485 nan 8.370 nan 0.000 0.479 495 S N 0.024 115.756 115.700 0.052 0.000 2.547 495 S HA -0.049 4.421 4.470 -0.001 0.000 0.235 495 S C 1.377 176.016 174.600 0.065 0.000 0.980 495 S CA 0.387 58.631 58.200 0.074 0.000 0.941 495 S CB -0.099 63.130 63.200 0.048 0.000 0.763 495 S HN 0.200 nan 8.310 nan 0.000 0.532 496 K N 0.703 121.134 120.400 0.051 0.000 2.437 496 K HA 0.362 4.682 4.320 -0.001 0.000 0.198 496 K C -0.383 176.251 176.600 0.057 0.000 1.024 496 K CA 0.037 56.350 56.287 0.043 0.000 1.148 496 K CB 0.061 32.577 32.500 0.026 0.000 0.860 496 K HN 0.475 nan 8.250 nan 0.000 0.515 497 I N 1.403 122.033 120.570 0.100 0.000 2.404 497 I HA 0.090 4.260 4.170 -0.001 0.000 0.293 497 I C -0.090 176.137 176.117 0.185 0.000 0.992 497 I CA -0.886 60.501 61.300 0.144 0.000 1.149 497 I CB 1.497 39.599 38.000 0.169 0.000 1.315 497 I HN 0.068 nan 8.210 nan 0.000 0.446 498 N N 5.364 124.135 118.700 0.119 0.000 2.256 498 N HA -0.077 4.663 4.740 -0.001 0.000 0.277 498 N C 1.034 176.527 175.510 -0.027 0.000 1.362 498 N CA 0.997 54.078 53.050 0.051 0.000 0.861 498 N CB 0.225 38.733 38.487 0.034 0.000 1.136 498 N HN 1.094 nan 8.380 nan 0.000 0.492 499 G N 1.530 110.276 108.800 -0.091 0.000 2.217 499 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.246 499 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.246 499 G C -0.248 174.431 174.900 -0.367 0.000 0.990 499 G CA -0.081 44.867 45.100 -0.253 0.000 0.627 499 G HN 0.569 nan 8.290 nan 0.000 0.522 500 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 500 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 500 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 500 Y CB 0.000 38.454 38.460 -0.011 0.000 1.050 500 Y HN 0.000 nan 8.280 nan 0.000 0.758