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 1xg4_1_B DATA FIRST_RESID 3 DATA SEQUENCE LHSPGKAFRA ALTKENPLQI VGTINANHAL LAQRAGYQAI YLSGGGVAAG DATA SEQUENCE SLGLPDLGIS TLDDVLTDIR RITDVCSLPL LVDADIGFGS SAFNVARTVK DATA SEQUENCE SMIKAGAAGL HIEDQVGAKR SGHRPNKAIV SKEEMVDRIR AAVDAKTDPD DATA SEQUENCE FVIMARTDAL AVEGLDAAIE RAQAYVEAGA EMLFPEAITE LAMYRQFADA DATA SEQUENCE VQVPILANIT EFGATPLFTT DELRSAHVAM ALYPLSAFRA MNRAAEHVYN DATA SEQUENCE VLRQEGTQKS VIDTMQTRNE LYESINYYQY EEKLDN 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.926 176.870 0.094 0.000 1.165 3 L CA 0.000 54.882 54.840 0.071 0.000 0.813 3 L CB 0.000 42.090 42.059 0.052 0.000 0.961 4 H N 2.466 121.555 119.070 0.033 0.000 2.964 4 H HA 0.169 4.726 4.556 0.001 0.000 0.328 4 H C -0.720 174.639 175.328 0.052 0.000 1.030 4 H CA 0.731 56.804 56.048 0.042 0.000 1.445 4 H CB 1.573 31.360 29.762 0.042 0.000 1.449 4 H HN 0.529 nan 8.280 nan 0.000 0.581 5 S N 5.976 121.391 115.700 -0.475 0.000 2.498 5 S HA 0.281 4.752 4.470 0.001 0.000 0.324 5 S C -1.836 172.524 174.600 -0.400 0.000 1.071 5 S CA -1.562 56.477 58.200 -0.268 0.000 1.113 5 S CB 1.410 64.544 63.200 -0.109 0.000 0.976 5 S HN 0.564 nan 8.310 nan 0.000 0.462 6 P HA 0.002 nan 4.420 nan 0.000 0.216 6 P C 1.607 178.968 177.300 0.101 0.000 1.150 6 P CA 1.126 64.290 63.100 0.108 0.000 0.837 6 P CB -0.057 31.774 31.700 0.218 0.000 0.786 7 G N 0.281 109.143 108.800 0.104 0.000 2.440 7 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 7 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 7 G C 1.598 176.564 174.900 0.110 0.000 1.154 7 G CA 0.867 46.028 45.100 0.102 0.000 0.767 7 G HN 0.278 nan 8.290 nan 0.000 0.552 8 K N 0.622 121.042 120.400 0.034 0.000 2.057 8 K HA 0.047 4.368 4.320 0.001 0.000 0.207 8 K C 2.741 179.360 176.600 0.030 0.000 1.049 8 K CA 1.242 57.537 56.287 0.014 0.000 0.931 8 K CB -0.304 32.169 32.500 -0.046 0.000 0.714 8 K HN 0.207 nan 8.250 nan 0.000 0.440 9 A N 0.560 123.396 122.820 0.025 0.000 1.969 9 A HA -0.136 4.185 4.320 0.001 0.000 0.218 9 A C 1.932 179.591 177.584 0.125 0.000 1.169 9 A CA 1.071 53.160 52.037 0.087 0.000 0.635 9 A CB -0.685 18.418 19.000 0.171 0.000 0.810 9 A HN 0.504 nan 8.150 nan 0.000 0.445 10 F N 0.695 120.657 119.950 0.020 0.000 2.113 10 F HA -0.115 4.413 4.527 0.001 0.000 0.297 10 F C 2.370 178.172 175.800 0.003 0.000 1.103 10 F CA 1.759 59.768 58.000 0.016 0.000 1.248 10 F CB -0.215 38.783 39.000 -0.004 0.000 0.999 10 F HN 0.109 nan 8.300 nan 0.000 0.475 11 R N 0.073 120.627 120.500 0.089 0.000 2.096 11 R HA -0.121 4.220 4.340 0.001 0.000 0.235 11 R C 2.415 178.669 176.300 -0.077 0.000 1.127 11 R CA 1.174 57.269 56.100 -0.008 0.000 0.968 11 R CB -0.800 29.535 30.300 0.058 0.000 0.861 11 R HN 0.385 nan 8.270 nan 0.000 0.440 12 A N 1.242 124.036 122.820 -0.043 0.000 1.898 12 A HA -0.062 4.258 4.320 0.001 0.000 0.216 12 A C 2.376 179.912 177.584 -0.080 0.000 1.181 12 A CA 1.496 53.508 52.037 -0.042 0.000 0.620 12 A CB -0.605 18.391 19.000 -0.006 0.000 0.819 12 A HN 0.376 nan 8.150 nan 0.000 0.442 13 A N -0.411 122.336 122.820 -0.122 0.000 1.933 13 A HA -0.048 4.273 4.320 0.001 0.000 0.218 13 A C 1.987 179.454 177.584 -0.195 0.000 1.175 13 A CA 1.541 53.489 52.037 -0.148 0.000 0.628 13 A CB -0.455 18.436 19.000 -0.181 0.000 0.814 13 A HN 0.384 nan 8.150 nan 0.000 0.444 14 L N -0.134 120.922 121.223 -0.278 0.000 2.083 14 L HA -0.125 4.216 4.340 0.001 0.000 0.209 14 L C 2.485 179.274 176.870 -0.135 0.000 1.083 14 L CA 2.310 57.007 54.840 -0.238 0.000 0.752 14 L CB -1.920 39.990 42.059 -0.248 0.000 0.899 14 L HN 0.367 nan 8.230 nan 0.000 0.433 15 T N -0.580 113.911 114.554 -0.105 0.000 2.995 15 T HA -0.064 4.287 4.350 0.001 0.000 0.269 15 T C 1.694 176.358 174.700 -0.059 0.000 1.091 15 T CA 0.734 62.793 62.100 -0.069 0.000 1.128 15 T CB 0.143 68.981 68.868 -0.050 0.000 0.891 15 T HN 0.205 nan 8.240 nan 0.000 0.492 16 K N 0.837 121.200 120.400 -0.063 0.000 2.361 16 K HA 0.299 4.620 4.320 0.001 0.000 0.194 16 K C 0.594 177.164 176.600 -0.050 0.000 1.032 16 K CA 0.188 56.447 56.287 -0.048 0.000 1.048 16 K CB 0.835 33.311 32.500 -0.039 0.000 0.842 16 K HN 0.395 nan 8.250 nan 0.000 0.526 17 E N 1.191 121.354 120.200 -0.063 0.000 2.290 17 E HA 0.233 4.584 4.350 0.001 0.000 0.274 17 E C -1.537 175.025 176.600 -0.063 0.000 0.889 17 E CA -0.379 55.988 56.400 -0.055 0.000 0.760 17 E CB 1.221 30.892 29.700 -0.048 0.000 1.206 17 E HN -0.069 nan 8.360 nan 0.000 0.419 18 N N 5.219 123.889 118.700 -0.051 0.000 2.549 18 N HA 0.280 5.021 4.740 0.001 0.000 0.290 18 N C -2.902 172.583 175.510 -0.042 0.000 1.122 18 N CA -1.388 51.628 53.050 -0.055 0.000 0.885 18 N CB 2.188 40.639 38.487 -0.061 0.000 1.455 18 N HN 0.310 nan 8.380 nan 0.000 0.521 19 P HA 0.148 nan 4.420 nan 0.000 0.274 19 P C -0.153 177.121 177.300 -0.043 0.000 1.231 19 P CA -0.562 62.502 63.100 -0.060 0.000 0.790 19 P CB 1.571 33.224 31.700 -0.078 0.000 0.951 20 L N 2.908 124.090 121.223 -0.068 0.000 2.361 20 L HA 0.108 4.449 4.340 0.001 0.000 0.278 20 L C 0.485 177.361 176.870 0.010 0.000 1.113 20 L CA -0.160 54.650 54.840 -0.051 0.000 0.849 20 L CB 0.172 42.151 42.059 -0.133 0.000 1.155 20 L HN 0.432 nan 8.230 nan 0.000 0.452 21 Q N 5.849 125.720 119.800 0.118 0.000 2.288 21 Q HA 0.403 4.743 4.340 0.001 0.000 0.258 21 Q C -0.896 175.270 176.000 0.276 0.000 0.957 21 Q CA 0.065 56.036 55.803 0.281 0.000 0.919 21 Q CB 1.718 30.729 28.738 0.455 0.000 1.185 21 Q HN 0.577 nan 8.270 nan 0.000 0.408 22 I N 3.198 123.868 120.570 0.168 0.000 2.418 22 I HA 0.313 4.484 4.170 0.001 0.000 0.287 22 I C -0.292 175.866 176.117 0.068 0.000 1.008 22 I CA -1.117 60.247 61.300 0.106 0.000 1.104 22 I CB 1.653 39.686 38.000 0.055 0.000 1.264 22 I HN 0.300 nan 8.210 nan 0.000 0.438 23 V N 2.382 122.268 119.914 -0.046 0.000 2.483 23 V HA 0.809 4.930 4.120 0.001 0.000 0.295 23 V C 0.547 176.674 176.094 0.055 0.000 1.035 23 V CA -0.559 61.695 62.300 -0.076 0.000 0.896 23 V CB 1.240 32.781 31.823 -0.469 0.000 0.986 23 V HN 0.793 nan 8.190 nan 0.000 0.447 24 G N 2.662 111.554 108.800 0.153 0.000 2.441 24 G HA2 0.502 4.462 3.960 0.001 0.000 0.243 24 G HA3 0.502 4.462 3.960 0.001 0.000 0.243 24 G C 0.167 175.143 174.900 0.127 0.000 1.281 24 G CA 0.347 45.591 45.100 0.241 0.000 0.854 24 G HN 1.425 nan 8.290 nan 0.000 0.560 25 T N 0.646 115.261 114.554 0.101 0.000 2.864 25 T HA 0.300 4.650 4.350 0.001 0.000 0.299 25 T C 0.938 175.667 174.700 0.049 0.000 1.011 25 T CA -0.657 61.505 62.100 0.105 0.000 0.975 25 T CB 1.533 70.457 68.868 0.092 0.000 0.962 25 T HN 0.209 nan 8.240 nan 0.000 0.448 26 I N 2.782 123.390 120.570 0.063 0.000 2.493 26 I HA 0.097 4.268 4.170 0.001 0.000 0.254 26 I C 0.771 176.829 176.117 -0.099 0.000 1.160 26 I CA 0.787 62.047 61.300 -0.068 0.000 1.445 26 I CB -0.272 37.700 38.000 -0.046 0.000 1.086 26 I HN 0.921 nan 8.210 nan 0.000 0.433 27 N N -2.290 116.358 118.700 -0.086 0.000 3.106 27 N HA 0.302 5.043 4.740 0.001 0.000 0.253 27 N C 0.626 176.119 175.510 -0.029 0.000 1.506 27 N CA -0.097 52.900 53.050 -0.087 0.000 0.876 27 N CB 0.854 39.256 38.487 -0.142 0.000 1.452 27 N HN -0.172 nan 8.380 nan 0.000 0.542 28 A N 0.547 123.355 122.820 -0.020 0.000 1.940 28 A HA -0.261 4.059 4.320 0.001 0.000 0.219 28 A C 1.915 179.527 177.584 0.046 0.000 1.176 28 A CA 1.857 53.903 52.037 0.015 0.000 0.631 28 A CB -1.086 17.917 19.000 0.005 0.000 0.814 28 A HN 0.807 nan 8.150 nan 0.000 0.446 29 N N -0.604 118.117 118.700 0.035 0.000 2.043 29 N HA -0.229 4.511 4.740 0.001 0.000 0.193 29 N C 1.612 177.252 175.510 0.217 0.000 1.037 29 N CA 1.943 55.052 53.050 0.099 0.000 0.851 29 N CB -0.428 38.105 38.487 0.077 0.000 1.027 29 N HN 0.580 nan 8.380 nan 0.000 0.422 30 H N 0.430 119.524 119.070 0.040 0.000 2.456 30 H HA 0.104 4.660 4.556 0.001 0.000 0.296 30 H C 1.921 177.276 175.328 0.045 0.000 1.079 30 H CA 0.988 57.063 56.048 0.045 0.000 1.322 30 H CB -0.554 29.237 29.762 0.048 0.000 1.388 30 H HN 0.389 nan 8.280 nan 0.000 0.538 31 A N 0.611 123.530 122.820 0.165 0.000 1.930 31 A HA -0.086 4.235 4.320 0.001 0.000 0.217 31 A C 2.472 180.122 177.584 0.111 0.000 1.175 31 A CA 1.052 53.157 52.037 0.113 0.000 0.627 31 A CB -0.726 18.326 19.000 0.085 0.000 0.815 31 A HN 0.340 nan 8.150 nan 0.000 0.443 32 L N -0.688 120.600 121.223 0.110 0.000 2.093 32 L HA -0.142 4.199 4.340 0.001 0.000 0.208 32 L C 2.480 179.411 176.870 0.103 0.000 1.085 32 L CA 0.852 55.752 54.840 0.101 0.000 0.755 32 L CB -0.507 41.608 42.059 0.094 0.000 0.904 32 L HN 0.366 nan 8.230 nan 0.000 0.435 33 L N -0.455 120.830 121.223 0.103 0.000 2.093 33 L HA -0.148 4.192 4.340 0.001 0.000 0.208 33 L C 2.865 179.796 176.870 0.101 0.000 1.085 33 L CA 1.003 55.889 54.840 0.076 0.000 0.755 33 L CB -0.677 41.394 42.059 0.020 0.000 0.904 33 L HN 0.227 nan 8.230 nan 0.000 0.435 34 A N -0.387 122.501 122.820 0.114 0.000 1.930 34 A HA -0.265 4.056 4.320 0.001 0.000 0.217 34 A C 2.265 180.010 177.584 0.267 0.000 1.175 34 A CA 1.710 53.859 52.037 0.186 0.000 0.627 34 A CB -0.494 18.543 19.000 0.063 0.000 0.815 34 A HN 0.482 nan 8.150 nan 0.000 0.443 35 Q N -0.434 119.469 119.800 0.172 0.000 2.079 35 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 35 Q C 2.182 178.251 176.000 0.114 0.000 0.974 35 Q CA 1.457 57.348 55.803 0.147 0.000 0.840 35 Q CB -0.114 28.692 28.738 0.112 0.000 0.898 35 Q HN 0.641 nan 8.270 nan 0.000 0.430 36 R N -0.422 120.139 120.500 0.101 0.000 2.189 36 R HA -0.023 4.318 4.340 0.001 0.000 0.223 36 R C 1.951 178.286 176.300 0.058 0.000 1.092 36 R CA 0.850 56.994 56.100 0.073 0.000 0.989 36 R CB -0.095 30.247 30.300 0.070 0.000 0.876 36 R HN 0.258 nan 8.270 nan 0.000 0.457 37 A N -0.164 122.710 122.820 0.089 0.000 2.208 37 A HA 0.185 4.505 4.320 0.001 0.000 0.209 37 A C 1.428 178.957 177.584 -0.091 0.000 1.161 37 A CA 0.925 52.988 52.037 0.044 0.000 0.782 37 A CB 0.021 19.119 19.000 0.164 0.000 0.816 37 A HN 0.442 nan 8.150 nan 0.000 0.477 38 G N -2.652 106.121 108.800 -0.045 0.000 2.179 38 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 38 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 38 G C 0.030 174.842 174.900 -0.147 0.000 0.990 38 G CA 0.020 45.050 45.100 -0.117 0.000 0.646 38 G HN 0.374 nan 8.290 nan 0.000 0.517 39 Y N 0.794 121.111 120.300 0.028 0.000 2.480 39 Y HA 0.354 4.904 4.550 0.001 0.000 0.338 39 Y C 1.744 177.671 175.900 0.045 0.000 1.220 39 Y CA 0.658 58.781 58.100 0.040 0.000 1.430 39 Y CB 0.631 39.126 38.460 0.058 0.000 1.311 39 Y HN 0.067 nan 8.280 nan 0.000 0.575 40 Q N 1.251 121.170 119.800 0.198 0.000 2.319 40 Q HA 0.424 4.764 4.340 0.001 0.000 0.209 40 Q C -0.317 175.771 176.000 0.147 0.000 0.884 40 Q CA 0.216 56.093 55.803 0.123 0.000 0.938 40 Q CB 0.859 29.627 28.738 0.049 0.000 1.098 40 Q HN 0.648 nan 8.270 nan 0.000 0.517 41 A N 0.788 123.729 122.820 0.202 0.000 2.604 41 A HA 0.715 5.035 4.320 0.001 0.000 0.295 41 A C -0.946 176.771 177.584 0.222 0.000 1.067 41 A CA -0.785 51.394 52.037 0.237 0.000 0.683 41 A CB 1.079 20.240 19.000 0.269 0.000 1.281 41 A HN 0.182 nan 8.150 nan 0.000 0.407 42 I N -1.885 118.816 120.570 0.219 0.000 3.239 42 I HA 0.878 5.049 4.170 0.001 0.000 0.314 42 I C -1.084 175.176 176.117 0.238 0.000 1.126 42 I CA -1.115 60.290 61.300 0.175 0.000 0.973 42 I CB 2.146 40.221 38.000 0.125 0.000 1.252 42 I HN 0.721 nan 8.210 nan 0.000 0.463 43 Y N 2.377 122.702 120.300 0.042 0.000 2.477 43 Y HA 0.673 5.224 4.550 0.001 0.000 0.347 43 Y C -1.772 174.143 175.900 0.024 0.000 0.981 43 Y CA -1.226 56.896 58.100 0.035 0.000 1.033 43 Y CB 2.107 40.592 38.460 0.042 0.000 1.245 43 Y HN 0.632 nan 8.280 nan 0.000 0.455 44 L N 5.770 126.680 121.223 -0.523 0.000 2.283 44 L HA 0.487 4.828 4.340 0.001 0.000 0.281 44 L C -0.379 175.992 176.870 -0.832 0.000 1.033 44 L CA -0.080 54.478 54.840 -0.469 0.000 0.848 44 L CB 0.726 42.625 42.059 -0.266 0.000 1.226 44 L HN 0.629 nan 8.230 nan 0.000 0.429 45 S N 2.851 118.200 115.700 -0.585 0.000 2.531 45 S HA 0.350 4.821 4.470 0.001 0.000 0.279 45 S C 1.449 175.952 174.600 -0.161 0.000 1.305 45 S CA 0.173 58.187 58.200 -0.309 0.000 1.058 45 S CB 1.075 64.306 63.200 0.052 0.000 0.899 45 S HN 0.889 nan 8.310 nan 0.000 0.493 46 G N 3.802 112.571 108.800 -0.052 0.000 2.403 46 G HA2 -0.005 3.955 3.960 0.001 0.000 0.216 46 G HA3 -0.005 3.955 3.960 0.001 0.000 0.216 46 G C 1.326 176.237 174.900 0.018 0.000 1.154 46 G CA 0.530 45.630 45.100 -0.001 0.000 0.784 46 G HN 0.904 nan 8.290 nan 0.000 0.538 47 G N 0.593 109.425 108.800 0.054 0.000 2.443 47 G HA2 0.122 4.082 3.960 0.001 0.000 0.219 47 G HA3 0.122 4.082 3.960 0.001 0.000 0.219 47 G C 1.646 176.528 174.900 -0.031 0.000 1.131 47 G CA 1.258 46.392 45.100 0.056 0.000 0.775 47 G HN 0.540 nan 8.290 nan 0.000 0.547 48 G N 0.263 108.986 108.800 -0.129 0.000 2.408 48 G HA2 -0.030 3.931 3.960 0.001 0.000 0.215 48 G HA3 -0.030 3.931 3.960 0.001 0.000 0.215 48 G C 1.705 176.437 174.900 -0.280 0.000 1.156 48 G CA 0.957 45.832 45.100 -0.375 0.000 0.793 48 G HN 0.278 nan 8.290 nan 0.000 0.535 49 V N 1.561 121.382 119.914 -0.155 0.000 2.295 49 V HA -0.112 4.009 4.120 0.001 0.000 0.246 49 V C 3.275 179.334 176.094 -0.059 0.000 1.049 49 V CA 2.030 64.268 62.300 -0.103 0.000 1.024 49 V CB -0.753 31.031 31.823 -0.065 0.000 0.648 49 V HN 0.460 nan 8.190 nan 0.000 0.447 50 A N 0.133 122.938 122.820 -0.026 0.000 1.835 50 A HA -0.095 4.226 4.320 0.001 0.000 0.215 50 A C 2.400 179.999 177.584 0.026 0.000 1.199 50 A CA 2.203 54.248 52.037 0.013 0.000 0.615 50 A CB -1.027 17.996 19.000 0.038 0.000 0.838 50 A HN 0.557 nan 8.150 nan 0.000 0.444 51 A N -1.147 121.696 122.820 0.039 0.000 1.968 51 A HA 0.245 4.566 4.320 0.001 0.000 0.217 51 A C 2.238 179.930 177.584 0.180 0.000 1.169 51 A CA 1.890 54.004 52.037 0.128 0.000 0.638 51 A CB -0.994 18.143 19.000 0.228 0.000 0.812 51 A HN 0.685 nan 8.150 nan 0.000 0.446 52 G N -1.333 107.475 108.800 0.012 0.000 2.564 52 G HA2 0.056 4.017 3.960 0.001 0.000 0.212 52 G HA3 0.056 4.017 3.960 0.001 0.000 0.212 52 G C 1.743 176.666 174.900 0.040 0.000 1.199 52 G CA 0.953 46.087 45.100 0.056 0.000 0.832 52 G HN 0.432 nan 8.290 nan 0.000 0.565 53 S N 0.460 116.137 115.700 -0.039 0.000 2.402 53 S HA 0.074 4.545 4.470 0.001 0.000 0.229 53 S C 2.092 176.694 174.600 0.003 0.000 1.021 53 S CA 0.747 58.934 58.200 -0.021 0.000 0.974 53 S CB -0.123 63.047 63.200 -0.050 0.000 0.800 53 S HN 0.240 nan 8.310 nan 0.000 0.484 54 L N -0.306 120.923 121.223 0.010 0.000 2.609 54 L HA 0.320 4.660 4.340 0.001 0.000 0.230 54 L C 1.496 178.389 176.870 0.038 0.000 1.087 54 L CA 0.309 55.160 54.840 0.019 0.000 0.874 54 L CB -0.343 41.725 42.059 0.014 0.000 1.114 54 L HN 0.425 nan 8.230 nan 0.000 0.488 55 G N 1.690 110.527 108.800 0.061 0.000 2.221 55 G HA2 -0.265 3.696 3.960 0.001 0.000 0.265 55 G HA3 -0.265 3.696 3.960 0.001 0.000 0.265 55 G C -0.119 174.820 174.900 0.065 0.000 1.041 55 G CA 0.306 45.453 45.100 0.077 0.000 0.807 55 G HN 0.237 nan 8.290 nan 0.000 0.502 56 L N -1.011 120.249 121.223 0.061 0.000 2.323 56 L HA 0.588 4.928 4.340 0.001 0.000 0.265 56 L C -2.157 174.749 176.870 0.061 0.000 1.012 56 L CA -2.774 52.098 54.840 0.053 0.000 0.820 56 L CB 2.032 44.115 42.059 0.041 0.000 1.334 56 L HN -0.174 nan 8.230 nan 0.000 0.427 57 P HA -0.011 nan 4.420 nan 0.000 0.269 57 P C -0.958 176.377 177.300 0.059 0.000 1.215 57 P CA -0.151 62.985 63.100 0.060 0.000 0.780 57 P CB 0.430 32.159 31.700 0.049 0.000 0.898 58 D N 2.475 122.915 120.400 0.066 0.000 2.608 58 D HA 0.087 4.728 4.640 0.001 0.000 0.224 58 D C -0.260 176.070 176.300 0.050 0.000 1.123 58 D CA 0.384 54.422 54.000 0.063 0.000 1.030 58 D CB -1.006 39.842 40.800 0.080 0.000 1.093 58 D HN 0.226 nan 8.370 nan 0.000 0.497 59 L N 1.240 122.488 121.223 0.042 0.000 3.291 59 L HA 0.348 4.689 4.340 0.001 0.000 0.307 59 L C 1.269 178.153 176.870 0.023 0.000 1.303 59 L CA -0.379 54.479 54.840 0.030 0.000 0.949 59 L CB 0.625 42.702 42.059 0.030 0.000 1.375 59 L HN 0.434 nan 8.230 nan 0.000 0.596 60 G N 0.394 109.209 108.800 0.025 0.000 2.176 60 G HA2 -0.286 3.675 3.960 0.001 0.000 0.252 60 G HA3 -0.286 3.675 3.960 0.001 0.000 0.252 60 G C 0.622 175.555 174.900 0.056 0.000 1.024 60 G CA 0.674 45.788 45.100 0.024 0.000 0.755 60 G HN 0.454 nan 8.290 nan 0.000 0.507 61 I N 0.928 121.535 120.570 0.062 0.000 2.867 61 I HA 0.064 4.235 4.170 0.001 0.000 0.265 61 I C 1.986 178.149 176.117 0.078 0.000 1.162 61 I CA 0.828 62.164 61.300 0.060 0.000 1.471 61 I CB -0.258 37.768 38.000 0.045 0.000 1.123 61 I HN 0.433 nan 8.210 nan 0.000 0.440 62 S N 1.438 117.198 115.700 0.100 0.000 2.573 62 S HA 0.202 4.672 4.470 0.001 0.000 0.277 62 S C 0.302 174.994 174.600 0.154 0.000 1.346 62 S CA -0.483 57.778 58.200 0.102 0.000 1.034 62 S CB 0.584 63.852 63.200 0.113 0.000 0.879 62 S HN 0.377 nan 8.310 nan 0.000 0.528 63 T N -0.330 114.225 114.554 0.001 0.000 2.949 63 T HA 0.489 4.840 4.350 0.001 0.000 0.287 63 T C 0.911 175.257 174.700 -0.589 0.000 1.034 63 T CA -0.830 61.192 62.100 -0.131 0.000 1.018 63 T CB 0.977 69.785 68.868 -0.101 0.000 1.135 63 T HN 0.520 nan 8.240 nan 0.000 0.532 64 L N 0.917 121.581 121.223 -0.932 0.000 2.043 64 L HA -0.030 4.311 4.340 0.001 0.000 0.212 64 L C 1.710 178.257 176.870 -0.539 0.000 1.075 64 L CA 2.152 56.306 54.840 -1.143 0.000 0.752 64 L CB -1.262 40.400 42.059 -0.662 0.000 0.891 64 L HN 0.835 nan 8.230 nan 0.000 0.432 65 D N -0.649 119.556 120.400 -0.325 0.000 2.219 65 D HA -0.164 4.477 4.640 0.001 0.000 0.205 65 D C 1.708 177.907 176.300 -0.169 0.000 0.970 65 D CA 1.183 55.063 54.000 -0.200 0.000 0.851 65 D CB -0.094 40.626 40.800 -0.133 0.000 0.943 65 D HN 0.444 nan 8.370 nan 0.000 0.488 66 D N 0.071 120.366 120.400 -0.176 0.000 2.117 66 D HA -0.107 4.534 4.640 0.001 0.000 0.197 66 D C 2.210 178.434 176.300 -0.127 0.000 0.987 66 D CA 0.701 54.629 54.000 -0.120 0.000 0.829 66 D CB -0.124 40.622 40.800 -0.090 0.000 0.961 66 D HN 0.132 nan 8.370 nan 0.000 0.460 67 V N 1.326 121.131 119.914 -0.181 0.000 2.379 67 V HA -0.175 3.946 4.120 0.001 0.000 0.245 67 V C 2.707 178.724 176.094 -0.128 0.000 1.044 67 V CA 0.904 63.117 62.300 -0.146 0.000 1.036 67 V CB -0.455 31.275 31.823 -0.155 0.000 0.664 67 V HN 0.167 nan 8.190 nan 0.000 0.453 68 L N -0.150 120.982 121.223 -0.152 0.000 2.042 68 L HA -0.204 4.137 4.340 0.001 0.000 0.210 68 L C 2.664 179.486 176.870 -0.081 0.000 1.076 68 L CA 1.984 56.759 54.840 -0.109 0.000 0.749 68 L CB -1.091 40.898 42.059 -0.117 0.000 0.893 68 L HN 0.357 nan 8.230 nan 0.000 0.432 69 T N -0.801 113.703 114.554 -0.083 0.000 2.684 69 T HA -0.201 4.150 4.350 0.001 0.000 0.267 69 T C 1.443 176.110 174.700 -0.055 0.000 1.036 69 T CA 1.726 63.788 62.100 -0.063 0.000 1.148 69 T CB -0.243 68.588 68.868 -0.061 0.000 0.863 69 T HN 0.321 nan 8.240 nan 0.000 0.436 70 D N 0.595 120.956 120.400 -0.064 0.000 2.178 70 D HA 0.053 4.693 4.640 0.001 0.000 0.202 70 D C 2.049 178.319 176.300 -0.049 0.000 0.974 70 D CA 0.506 54.470 54.000 -0.059 0.000 0.841 70 D CB -0.331 40.424 40.800 -0.075 0.000 0.953 70 D HN 0.372 nan 8.370 nan 0.000 0.478 71 I N 0.688 121.228 120.570 -0.050 0.000 2.179 71 I HA -0.247 3.924 4.170 0.001 0.000 0.242 71 I C 2.433 178.540 176.117 -0.016 0.000 1.088 71 I CA 1.084 62.365 61.300 -0.032 0.000 1.357 71 I CB -0.104 37.879 38.000 -0.028 0.000 1.051 71 I HN -0.074 nan 8.210 nan 0.000 0.409 72 R N 0.352 120.839 120.500 -0.023 0.000 2.081 72 R HA -0.135 4.206 4.340 0.001 0.000 0.235 72 R C 2.458 178.752 176.300 -0.009 0.000 1.131 72 R CA 1.175 57.267 56.100 -0.014 0.000 0.960 72 R CB -0.341 29.946 30.300 -0.021 0.000 0.856 72 R HN 0.268 nan 8.270 nan 0.000 0.436 73 R N 0.565 121.055 120.500 -0.016 0.000 2.081 73 R HA -0.072 4.269 4.340 0.001 0.000 0.235 73 R C 2.227 178.526 176.300 -0.002 0.000 1.131 73 R CA 1.433 57.525 56.100 -0.013 0.000 0.960 73 R CB -0.283 30.004 30.300 -0.022 0.000 0.856 73 R HN 0.197 nan 8.270 nan 0.000 0.436 74 I N -0.354 120.215 120.570 -0.002 0.000 2.163 74 I HA -0.248 3.922 4.170 0.001 0.000 0.240 74 I C 2.330 178.463 176.117 0.027 0.000 1.081 74 I CA 1.734 63.042 61.300 0.014 0.000 1.353 74 I CB -0.478 37.529 38.000 0.011 0.000 1.054 74 I HN 0.348 nan 8.210 nan 0.000 0.407 75 T N -2.786 111.784 114.554 0.026 0.000 3.035 75 T HA -0.097 4.254 4.350 0.001 0.000 0.268 75 T C 1.375 176.093 174.700 0.029 0.000 1.109 75 T CA 0.910 63.033 62.100 0.037 0.000 1.119 75 T CB -0.341 68.555 68.868 0.047 0.000 0.900 75 T HN 0.162 nan 8.240 nan 0.000 0.503 76 D N 0.590 121.002 120.400 0.021 0.000 2.224 76 D HA 0.025 4.665 4.640 0.001 0.000 0.205 76 D C 1.914 178.230 176.300 0.026 0.000 0.965 76 D CA 0.520 54.531 54.000 0.019 0.000 0.852 76 D CB 0.108 40.916 40.800 0.013 0.000 0.947 76 D HN 0.392 nan 8.370 nan 0.000 0.494 77 V N -0.905 119.027 119.914 0.030 0.000 3.612 77 V HA 0.193 4.314 4.120 0.001 0.000 0.268 77 V C -0.059 176.063 176.094 0.046 0.000 1.365 77 V CA 0.021 62.346 62.300 0.041 0.000 1.044 77 V CB 1.005 32.852 31.823 0.039 0.000 0.820 77 V HN 0.198 nan 8.190 nan 0.000 0.444 78 C N 1.036 120.363 119.300 0.045 0.000 2.345 78 C HA 0.594 5.055 4.460 0.001 0.000 0.323 78 C C 1.859 176.878 174.990 0.049 0.000 1.276 78 C CA 0.174 59.225 59.018 0.055 0.000 1.543 78 C CB 0.985 28.765 27.740 0.067 0.000 2.211 78 C HN 0.591 nan 8.230 nan 0.000 0.493 79 S N 5.005 120.729 115.700 0.041 0.000 2.593 79 S HA 0.171 4.642 4.470 0.001 0.000 0.217 79 S C 0.368 175.011 174.600 0.071 0.000 0.966 79 S CA -0.044 58.167 58.200 0.020 0.000 0.914 79 S CB -0.444 62.742 63.200 -0.024 0.000 0.776 79 S HN 0.756 nan 8.310 nan 0.000 0.523 80 L N 3.151 124.434 121.223 0.100 0.000 2.426 80 L HA 0.327 4.668 4.340 0.001 0.000 0.271 80 L C -2.038 174.934 176.870 0.169 0.000 1.169 80 L CA -2.102 52.822 54.840 0.139 0.000 0.836 80 L CB 0.123 42.268 42.059 0.143 0.000 1.112 80 L HN 0.069 nan 8.230 nan 0.000 0.465 81 P HA 0.041 nan 4.420 nan 0.000 0.267 81 P C -0.909 176.519 177.300 0.213 0.000 1.209 81 P CA -0.274 62.973 63.100 0.245 0.000 0.763 81 P CB 1.140 33.051 31.700 0.352 0.000 0.816 82 L N 5.035 126.333 121.223 0.125 0.000 2.287 82 L HA 0.416 4.756 4.340 0.001 0.000 0.287 82 L C -0.634 176.221 176.870 -0.025 0.000 1.022 82 L CA -0.815 54.071 54.840 0.077 0.000 0.814 82 L CB 1.010 43.104 42.059 0.060 0.000 1.217 82 L HN 0.297 nan 8.230 nan 0.000 0.420 83 L N 6.241 127.452 121.223 -0.020 0.000 2.292 83 L HA 0.629 4.970 4.340 0.001 0.000 0.284 83 L C -1.121 175.738 176.870 -0.018 0.000 1.065 83 L CA -0.522 54.260 54.840 -0.098 0.000 0.806 83 L CB 1.361 43.419 42.059 -0.003 0.000 1.175 83 L HN 0.489 nan 8.230 nan 0.000 0.431 84 V N 3.790 123.644 119.914 -0.099 0.000 2.555 84 V HA 0.245 4.366 4.120 0.001 0.000 0.302 84 V C -0.406 175.502 176.094 -0.309 0.000 1.038 84 V CA -0.770 61.413 62.300 -0.195 0.000 0.887 84 V CB 1.775 33.545 31.823 -0.089 0.000 0.991 84 V HN 0.691 nan 8.190 nan 0.000 0.434 85 D N 3.653 123.786 120.400 -0.446 0.000 2.336 85 D HA 0.371 5.012 4.640 0.001 0.000 0.249 85 D C 0.452 176.586 176.300 -0.277 0.000 1.213 85 D CA -0.077 53.570 54.000 -0.587 0.000 0.870 85 D CB 1.745 42.409 40.800 -0.226 0.000 1.076 85 D HN 0.659 nan 8.370 nan 0.000 0.483 86 A N 4.130 126.782 122.820 -0.280 0.000 2.545 86 A HA 0.195 4.516 4.320 0.001 0.000 0.277 86 A C 0.943 178.331 177.584 -0.326 0.000 1.301 86 A CA -0.221 51.778 52.037 -0.063 0.000 0.935 86 A CB 0.013 19.033 19.000 0.034 0.000 1.093 86 A HN 0.649 nan 8.150 nan 0.000 0.519 87 D N 0.022 120.254 120.400 -0.279 0.000 3.899 87 D HA -0.300 4.341 4.640 0.001 0.000 0.146 87 D C 1.004 177.136 176.300 -0.280 0.000 0.820 87 D CA 2.490 56.310 54.000 -0.300 0.000 1.056 87 D CB -0.969 39.535 40.800 -0.493 0.000 0.474 87 D HN 0.810 nan 8.370 nan 0.000 0.457 88 I N -2.675 117.675 120.570 -0.368 0.000 3.941 88 I HA 0.532 4.703 4.170 0.001 0.000 0.335 88 I C 1.237 177.215 176.117 -0.232 0.000 1.402 88 I CA 0.601 61.755 61.300 -0.244 0.000 1.112 88 I CB 0.591 38.480 38.000 -0.186 0.000 1.043 88 I HN 0.594 nan 8.210 nan 0.000 0.395 89 G N 0.920 109.525 108.800 -0.324 0.000 2.184 89 G HA2 -0.262 3.699 3.960 0.001 0.000 0.206 89 G HA3 -0.262 3.699 3.960 0.001 0.000 0.206 89 G C 0.184 175.097 174.900 0.023 0.000 0.995 89 G CA -0.255 44.776 45.100 -0.116 0.000 0.651 89 G HN 0.317 nan 8.290 nan 0.000 0.511 90 F N -0.957 118.983 119.950 -0.017 0.000 2.807 90 F HA 0.168 4.695 4.527 0.001 0.000 0.297 90 F C 1.162 176.958 175.800 -0.006 0.000 1.024 90 F CA 1.743 59.736 58.000 -0.013 0.000 1.008 90 F CB -1.280 37.711 39.000 -0.014 0.000 1.142 90 F HN 1.691 nan 8.300 nan 0.000 0.829 91 G N -0.925 107.930 108.800 0.091 0.000 2.339 91 G HA2 0.359 4.320 3.960 0.001 0.000 0.302 91 G HA3 0.359 4.320 3.960 0.001 0.000 0.302 91 G C 0.129 175.037 174.900 0.013 0.000 1.425 91 G CA -0.303 44.837 45.100 0.067 0.000 0.899 91 G HN 0.179 nan 8.290 nan 0.000 0.619 92 S N -0.837 114.868 115.700 0.008 0.000 2.470 92 S HA 0.276 4.747 4.470 0.001 0.000 0.225 92 S C 1.445 176.011 174.600 -0.056 0.000 1.006 92 S CA 1.177 59.365 58.200 -0.020 0.000 0.934 92 S CB -0.116 63.078 63.200 -0.010 0.000 0.778 92 S HN 1.584 nan 8.310 nan 0.000 0.517 93 S N -0.004 115.654 115.700 -0.069 0.000 2.745 93 S HA 0.801 5.271 4.470 0.001 0.000 0.306 93 S C 0.942 175.430 174.600 -0.186 0.000 1.137 93 S CA -0.283 57.810 58.200 -0.177 0.000 0.900 93 S CB 1.316 64.332 63.200 -0.307 0.000 1.176 93 S HN 0.072 nan 8.310 nan 0.000 0.520 94 A N 0.119 122.745 122.820 -0.323 0.000 2.019 94 A HA 0.128 4.449 4.320 0.001 0.000 0.219 94 A C 1.551 179.089 177.584 -0.076 0.000 1.164 94 A CA 1.163 53.072 52.037 -0.214 0.000 0.644 94 A CB -1.138 17.715 19.000 -0.245 0.000 0.805 94 A HN 0.716 nan 8.150 nan 0.000 0.449 95 F N 0.878 120.832 119.950 0.006 0.000 2.186 95 F HA -0.113 4.415 4.527 0.001 0.000 0.299 95 F C 2.241 178.048 175.800 0.012 0.000 1.090 95 F CA 0.757 58.761 58.000 0.006 0.000 1.307 95 F CB -0.945 38.057 39.000 0.004 0.000 1.019 95 F HN 0.258 nan 8.300 nan 0.000 0.489 96 N N 0.440 119.243 118.700 0.172 0.000 2.142 96 N HA -0.107 4.634 4.740 0.001 0.000 0.186 96 N C 2.149 177.721 175.510 0.104 0.000 1.023 96 N CA 1.268 54.393 53.050 0.125 0.000 0.852 96 N CB -0.527 38.019 38.487 0.099 0.000 0.998 96 N HN 0.149 nan 8.380 nan 0.000 0.424 97 V N 1.967 121.921 119.914 0.067 0.000 2.295 97 V HA -0.196 3.925 4.120 0.001 0.000 0.246 97 V C 2.548 178.683 176.094 0.067 0.000 1.049 97 V CA 1.853 64.185 62.300 0.054 0.000 1.024 97 V CB -0.915 30.915 31.823 0.011 0.000 0.648 97 V HN 0.274 nan 8.190 nan 0.000 0.447 98 A N -0.219 122.647 122.820 0.077 0.000 1.902 98 A HA -0.245 4.076 4.320 0.001 0.000 0.217 98 A C 2.418 180.032 177.584 0.050 0.000 1.181 98 A CA 1.996 54.074 52.037 0.069 0.000 0.623 98 A CB -0.567 18.493 19.000 0.100 0.000 0.818 98 A HN 0.461 nan 8.150 nan 0.000 0.443 99 R N -0.928 119.611 120.500 0.065 0.000 2.096 99 R HA -0.111 4.229 4.340 0.001 0.000 0.235 99 R C 2.182 178.493 176.300 0.019 0.000 1.127 99 R CA 1.897 58.017 56.100 0.033 0.000 0.968 99 R CB -0.504 29.821 30.300 0.042 0.000 0.861 99 R HN 0.516 nan 8.270 nan 0.000 0.440 100 T N 0.350 114.938 114.554 0.057 0.000 2.684 100 T HA -0.125 4.226 4.350 0.001 0.000 0.267 100 T C 1.821 176.539 174.700 0.031 0.000 1.036 100 T CA 1.558 63.702 62.100 0.074 0.000 1.148 100 T CB -0.181 68.799 68.868 0.187 0.000 0.863 100 T HN 0.028 nan 8.240 nan 0.000 0.436 101 V N 1.537 121.467 119.914 0.026 0.000 2.255 101 V HA -0.215 3.905 4.120 0.001 0.000 0.247 101 V C 2.463 178.451 176.094 -0.178 0.000 1.051 101 V CA 1.725 64.004 62.300 -0.035 0.000 1.018 101 V CB -0.494 31.333 31.823 0.007 0.000 0.641 101 V HN 0.486 nan 8.190 nan 0.000 0.445 102 K N -0.085 120.243 120.400 -0.120 0.000 2.097 102 K HA -0.137 4.184 4.320 0.001 0.000 0.206 102 K C 2.396 178.909 176.600 -0.146 0.000 1.049 102 K CA 1.708 57.908 56.287 -0.145 0.000 0.933 102 K CB -0.330 32.121 32.500 -0.082 0.000 0.717 102 K HN 0.365 nan 8.250 nan 0.000 0.442 103 S N 1.048 116.686 115.700 -0.102 0.000 2.383 103 S HA -0.054 4.417 4.470 0.001 0.000 0.227 103 S C 1.906 176.445 174.600 -0.102 0.000 1.026 103 S CA 1.151 59.297 58.200 -0.090 0.000 0.981 103 S CB -0.062 63.095 63.200 -0.072 0.000 0.818 103 S HN 0.248 nan 8.310 nan 0.000 0.472 104 M N 0.445 119.978 119.600 -0.111 0.000 2.200 104 M HA 0.011 4.492 4.480 0.001 0.000 0.265 104 M C 1.897 178.106 176.300 -0.152 0.000 1.066 104 M CA 1.181 56.434 55.300 -0.079 0.000 1.127 104 M CB -0.508 32.105 32.600 0.022 0.000 1.379 104 M HN 0.274 nan 8.290 nan 0.000 0.420 105 I N 0.290 120.631 120.570 -0.382 0.000 2.179 105 I HA -0.315 3.856 4.170 0.001 0.000 0.242 105 I C 2.566 178.580 176.117 -0.172 0.000 1.088 105 I CA 1.361 62.392 61.300 -0.447 0.000 1.357 105 I CB -0.421 37.215 38.000 -0.607 0.000 1.051 105 I HN 0.295 nan 8.210 nan 0.000 0.409 106 K N 1.464 121.778 120.400 -0.142 0.000 2.147 106 K HA -0.157 4.164 4.320 0.001 0.000 0.205 106 K C 2.010 178.583 176.600 -0.045 0.000 1.049 106 K CA 1.420 57.661 56.287 -0.077 0.000 0.936 106 K CB -0.068 32.390 32.500 -0.071 0.000 0.722 106 K HN 0.299 nan 8.250 nan 0.000 0.446 107 A N 0.006 122.798 122.820 -0.047 0.000 2.168 107 A HA 0.121 4.442 4.320 0.001 0.000 0.215 107 A C 1.433 179.019 177.584 0.003 0.000 1.152 107 A CA 1.148 53.170 52.037 -0.025 0.000 0.716 107 A CB -0.358 18.622 19.000 -0.034 0.000 0.794 107 A HN 0.606 nan 8.150 nan 0.000 0.465 108 G N -2.723 106.088 108.800 0.019 0.000 2.175 108 G HA2 0.204 4.164 3.960 0.001 0.000 0.182 108 G HA3 0.204 4.164 3.960 0.001 0.000 0.182 108 G C 0.376 175.341 174.900 0.108 0.000 1.003 108 G CA 0.122 45.260 45.100 0.062 0.000 0.666 108 G HN 1.420 nan 8.290 nan 0.000 0.506 109 A N 0.077 122.976 122.820 0.132 0.000 2.366 109 A HA 0.821 5.141 4.320 0.001 0.000 0.249 109 A C 1.557 179.342 177.584 0.336 0.000 1.084 109 A CA 0.986 53.151 52.037 0.213 0.000 0.794 109 A CB 0.742 19.901 19.000 0.265 0.000 1.034 109 A HN 1.671 nan 8.150 nan 0.000 0.491 110 A N 0.437 123.345 122.820 0.148 0.000 2.115 110 A HA 0.564 4.885 4.320 0.001 0.000 0.211 110 A C 1.027 178.316 177.584 -0.492 0.000 1.169 110 A CA 1.191 53.235 52.037 0.011 0.000 0.787 110 A CB -0.209 18.775 19.000 -0.027 0.000 0.858 110 A HN 2.201 nan 8.150 nan 0.000 0.474 111 G N -1.362 106.996 108.800 -0.737 0.000 2.441 111 G HA2 0.572 4.533 3.960 0.001 0.000 0.294 111 G HA3 0.572 4.533 3.960 0.001 0.000 0.294 111 G C -1.634 172.897 174.900 -0.615 0.000 1.393 111 G CA -0.013 44.280 45.100 -1.345 0.000 0.796 111 G HN 1.120 nan 8.290 nan 0.000 0.494 112 L N -2.256 118.712 121.223 -0.426 0.000 2.568 112 L HA 0.950 5.291 4.340 0.001 0.000 0.257 112 L C -0.854 176.012 176.870 -0.007 0.000 1.024 112 L CA -1.383 53.389 54.840 -0.113 0.000 0.854 112 L CB 1.631 43.730 42.059 0.066 0.000 1.460 112 L HN 1.037 nan 8.230 nan 0.000 0.409 113 H N -0.056 119.049 119.070 0.059 0.000 2.572 113 H HA 0.853 5.410 4.556 0.001 0.000 0.359 113 H C -1.281 174.064 175.328 0.030 0.000 1.134 113 H CA -1.105 54.989 56.048 0.076 0.000 1.187 113 H CB 1.820 31.704 29.762 0.202 0.000 1.597 113 H HN 0.985 nan 8.280 nan 0.000 0.524 114 I N 2.344 123.001 120.570 0.146 0.000 2.569 114 I HA 0.340 4.511 4.170 0.001 0.000 0.296 114 I C -0.675 175.434 176.117 -0.014 0.000 1.028 114 I CA -0.810 60.504 61.300 0.023 0.000 1.082 114 I CB 1.730 39.709 38.000 -0.034 0.000 1.264 114 I HN 0.989 nan 8.210 nan 0.000 0.429 115 E N 4.431 124.592 120.200 -0.065 0.000 2.281 115 E HA 0.290 4.640 4.350 0.001 0.000 0.257 115 E C -1.109 175.407 176.600 -0.139 0.000 0.971 115 E CA -0.646 55.683 56.400 -0.118 0.000 0.839 115 E CB 1.382 31.004 29.700 -0.129 0.000 1.238 115 E HN 0.617 nan 8.360 nan 0.000 0.412 116 D N -0.005 120.324 120.400 -0.118 0.000 2.395 116 D HA 0.031 4.672 4.640 0.001 0.000 0.226 116 D C -0.060 176.206 176.300 -0.057 0.000 1.146 116 D CA -0.184 53.761 54.000 -0.091 0.000 0.830 116 D CB 0.034 40.832 40.800 -0.004 0.000 0.958 116 D HN 0.282 nan 8.370 nan 0.000 0.501 117 Q N 0.070 119.827 119.800 -0.072 0.000 2.317 117 Q HA 0.376 4.717 4.340 0.001 0.000 0.229 117 Q C 0.197 176.162 176.000 -0.058 0.000 0.984 117 Q CA -0.802 54.966 55.803 -0.058 0.000 0.911 117 Q CB 1.879 30.579 28.738 -0.064 0.000 1.217 117 Q HN 0.016 nan 8.270 nan 0.000 0.501 118 V N 0.576 120.463 119.914 -0.044 0.000 3.385 118 V HA 0.055 4.176 4.120 0.001 0.000 0.301 118 V C 1.587 177.653 176.094 -0.047 0.000 1.082 118 V CA 0.724 63.000 62.300 -0.041 0.000 1.085 118 V CB 0.595 32.402 31.823 -0.027 0.000 1.152 118 V HN 1.102 nan 8.190 nan 0.000 0.465 119 G N 1.235 110.010 108.800 -0.042 0.000 2.875 119 G HA2 -0.283 3.678 3.960 0.001 0.000 0.227 119 G HA3 -0.283 3.678 3.960 0.001 0.000 0.227 119 G C 0.862 175.737 174.900 -0.041 0.000 1.259 119 G CA 0.924 45.999 45.100 -0.042 0.000 0.780 119 G HN 1.265 nan 8.290 nan 0.000 0.685 120 A N 1.089 123.895 122.820 -0.023 0.000 2.906 120 A HA 0.526 4.847 4.320 0.001 0.000 0.289 120 A C 0.727 178.300 177.584 -0.019 0.000 1.675 120 A CA 0.251 52.279 52.037 -0.015 0.000 1.372 120 A CB -0.435 18.564 19.000 -0.003 0.000 1.091 120 A HN 0.623 nan 8.150 nan 0.000 0.579 121 K N 1.484 121.864 120.400 -0.033 0.000 2.132 121 K HA 0.536 4.857 4.320 0.001 0.000 0.240 121 K C 0.304 176.898 176.600 -0.009 0.000 1.036 121 K CA -0.167 56.101 56.287 -0.032 0.000 0.888 121 K CB 0.367 32.835 32.500 -0.055 0.000 1.071 121 K HN 0.713 nan 8.250 nan 0.000 0.502 122 R N -1.461 119.036 120.500 -0.004 0.000 2.817 122 R HA 0.478 4.818 4.340 0.001 0.000 0.268 122 R C -0.900 175.417 176.300 0.028 0.000 1.027 122 R CA -0.988 55.124 56.100 0.019 0.000 0.928 122 R CB 1.035 31.347 30.300 0.021 0.000 1.228 122 R HN 0.673 nan 8.270 nan 0.000 0.469 123 S N -0.595 115.142 115.700 0.062 0.000 2.558 123 S HA 0.050 4.521 4.470 0.001 0.000 0.293 123 S C 1.334 175.971 174.600 0.060 0.000 1.292 123 S CA 0.356 58.615 58.200 0.098 0.000 1.063 123 S CB 0.432 63.722 63.200 0.149 0.000 0.831 123 S HN 0.738 nan 8.310 nan 0.000 0.499 124 G N 2.806 111.626 108.800 0.032 0.000 2.586 124 G HA2 -0.109 3.852 3.960 0.001 0.000 0.215 124 G HA3 -0.109 3.852 3.960 0.001 0.000 0.215 124 G C 1.008 175.771 174.900 -0.229 0.000 1.128 124 G CA 0.322 45.352 45.100 -0.115 0.000 0.774 124 G HN 0.927 nan 8.290 nan 0.000 0.543 125 H N -0.259 118.837 119.070 0.044 0.000 2.520 125 H HA 0.241 4.798 4.556 0.001 0.000 0.284 125 H C 0.510 175.866 175.328 0.047 0.000 1.037 125 H CA -0.116 55.962 56.048 0.051 0.000 1.168 125 H CB 0.681 30.487 29.762 0.073 0.000 1.497 125 H HN 0.092 nan 8.280 nan 0.000 0.547 126 R N 1.659 122.215 120.500 0.094 0.000 2.643 126 R HA 0.325 4.666 4.340 0.001 0.000 0.272 126 R C -2.174 174.146 176.300 0.033 0.000 0.995 126 R CA -1.953 54.189 56.100 0.070 0.000 1.032 126 R CB 0.857 31.194 30.300 0.061 0.000 1.126 126 R HN 0.164 nan 8.270 nan 0.000 0.505 127 P HA 0.191 nan 4.420 nan 0.000 0.278 127 P C -0.761 176.546 177.300 0.011 0.000 1.266 127 P CA -0.373 62.737 63.100 0.017 0.000 0.807 127 P CB 0.559 32.272 31.700 0.021 0.000 1.094 128 N N -1.645 117.058 118.700 0.005 0.000 2.758 128 N HA -0.125 4.615 4.740 0.001 0.000 0.248 128 N C -0.407 175.102 175.510 -0.002 0.000 1.076 128 N CA 0.963 54.014 53.050 0.002 0.000 0.696 128 N CB -1.424 37.067 38.487 0.006 0.000 0.979 128 N HN 0.562 nan 8.380 nan 0.000 0.550 129 K N 0.508 120.903 120.400 -0.008 0.000 2.202 129 K HA 0.618 4.939 4.320 0.001 0.000 0.264 129 K C 0.396 176.988 176.600 -0.013 0.000 1.010 129 K CA -0.083 56.196 56.287 -0.014 0.000 0.940 129 K CB 0.998 33.482 32.500 -0.026 0.000 0.983 129 K HN 0.264 nan 8.250 nan 0.000 0.475 130 A N 2.821 125.632 122.820 -0.015 0.000 2.356 130 A HA 0.618 4.938 4.320 0.001 0.000 0.310 130 A C -0.484 177.091 177.584 -0.016 0.000 1.075 130 A CA -0.906 51.123 52.037 -0.012 0.000 0.746 130 A CB 0.478 19.471 19.000 -0.011 0.000 1.221 130 A HN 0.793 nan 8.150 nan 0.000 0.443 131 I N 0.696 121.261 120.570 -0.009 0.000 2.740 131 I HA 0.820 4.991 4.170 0.001 0.000 0.303 131 I C 0.133 176.250 176.117 0.000 0.000 1.044 131 I CA -1.206 60.091 61.300 -0.006 0.000 1.064 131 I CB 1.838 39.844 38.000 0.009 0.000 1.249 131 I HN 0.530 nan 8.210 nan 0.000 0.433 132 V N 1.634 121.546 119.914 -0.003 0.000 3.264 132 V HA 0.453 4.573 4.120 0.001 0.000 0.304 132 V C 0.838 176.946 176.094 0.022 0.000 1.086 132 V CA -0.131 62.168 62.300 -0.002 0.000 1.090 132 V CB 1.010 32.820 31.823 -0.021 0.000 1.112 132 V HN 1.044 nan 8.190 nan 0.000 0.472 133 S N 0.500 116.212 115.700 0.019 0.000 2.576 133 S HA 0.136 4.606 4.470 0.001 0.000 0.272 133 S C 0.978 175.621 174.600 0.071 0.000 1.352 133 S CA 0.432 58.653 58.200 0.035 0.000 1.021 133 S CB 0.518 63.731 63.200 0.021 0.000 0.887 133 S HN 0.988 nan 8.310 nan 0.000 0.542 134 K N 0.797 121.253 120.400 0.094 0.000 2.063 134 K HA -0.192 4.129 4.320 0.001 0.000 0.208 134 K C 1.743 178.431 176.600 0.148 0.000 1.048 134 K CA 1.968 58.358 56.287 0.172 0.000 0.928 134 K CB -0.319 32.244 32.500 0.104 0.000 0.713 134 K HN 0.722 nan 8.250 nan 0.000 0.442 135 E N 0.591 120.836 120.200 0.076 0.000 2.077 135 E HA -0.200 4.150 4.350 0.001 0.000 0.193 135 E C 1.797 178.410 176.600 0.022 0.000 0.989 135 E CA 1.484 57.912 56.400 0.047 0.000 0.800 135 E CB -0.049 29.666 29.700 0.026 0.000 0.746 135 E HN 0.436 nan 8.360 nan 0.000 0.452 136 E N -0.294 119.912 120.200 0.010 0.000 2.106 136 E HA -0.205 4.145 4.350 0.001 0.000 0.192 136 E C 1.884 178.455 176.600 -0.049 0.000 0.984 136 E CA 1.165 57.553 56.400 -0.021 0.000 0.806 136 E CB -0.021 29.665 29.700 -0.022 0.000 0.750 136 E HN 0.144 nan 8.360 nan 0.000 0.458 137 M N -0.123 119.445 119.600 -0.054 0.000 2.175 137 M HA -0.077 4.404 4.480 0.001 0.000 0.264 137 M C 1.891 178.076 176.300 -0.191 0.000 1.063 137 M CA 1.143 56.333 55.300 -0.184 0.000 1.119 137 M CB -0.097 32.300 32.600 -0.338 0.000 1.377 137 M HN 0.053 nan 8.290 nan 0.000 0.415 138 V N 0.831 120.711 119.914 -0.056 0.000 2.392 138 V HA -0.296 3.825 4.120 0.001 0.000 0.249 138 V C 1.920 177.996 176.094 -0.030 0.000 1.059 138 V CA 2.138 64.434 62.300 -0.006 0.000 1.051 138 V CB -0.995 30.871 31.823 0.071 0.000 0.658 138 V HN 0.442 nan 8.190 nan 0.000 0.455 139 D N -0.318 120.061 120.400 -0.036 0.000 2.144 139 D HA -0.114 4.526 4.640 0.001 0.000 0.200 139 D C 2.410 178.675 176.300 -0.057 0.000 0.978 139 D CA 1.001 54.977 54.000 -0.041 0.000 0.833 139 D CB -0.228 40.544 40.800 -0.047 0.000 0.961 139 D HN 0.422 nan 8.370 nan 0.000 0.470 140 R N 0.284 120.735 120.500 -0.081 0.000 2.092 140 R HA -0.005 4.336 4.340 0.001 0.000 0.231 140 R C 2.540 178.799 176.300 -0.068 0.000 1.119 140 R CA 0.574 56.624 56.100 -0.084 0.000 0.970 140 R CB -0.293 29.940 30.300 -0.111 0.000 0.864 140 R HN 0.267 nan 8.270 nan 0.000 0.440 141 I N 0.533 121.051 120.570 -0.087 0.000 2.252 141 I HA -0.239 3.932 4.170 0.001 0.000 0.245 141 I C 2.555 178.666 176.117 -0.010 0.000 1.102 141 I CA 1.249 62.516 61.300 -0.054 0.000 1.385 141 I CB -0.212 37.745 38.000 -0.073 0.000 1.064 141 I HN 0.111 nan 8.210 nan 0.000 0.414 142 R N 0.700 121.195 120.500 -0.008 0.000 2.073 142 R HA -0.152 4.188 4.340 0.001 0.000 0.234 142 R C 2.463 178.771 176.300 0.013 0.000 1.134 142 R CA 1.580 57.686 56.100 0.010 0.000 0.952 142 R CB -0.501 29.803 30.300 0.007 0.000 0.850 142 R HN 0.363 nan 8.270 nan 0.000 0.433 143 A N 1.104 123.924 122.820 0.000 0.000 1.933 143 A HA -0.131 4.190 4.320 0.001 0.000 0.218 143 A C 2.343 179.944 177.584 0.029 0.000 1.175 143 A CA 1.742 53.785 52.037 0.011 0.000 0.628 143 A CB -0.611 18.382 19.000 -0.012 0.000 0.814 143 A HN 0.421 nan 8.150 nan 0.000 0.444 144 A N -0.626 122.210 122.820 0.027 0.000 1.873 144 A HA 0.025 4.345 4.320 0.001 0.000 0.215 144 A C 2.232 179.859 177.584 0.072 0.000 1.186 144 A CA 1.725 53.794 52.037 0.053 0.000 0.616 144 A CB -0.959 18.073 19.000 0.054 0.000 0.823 144 A HN 0.382 nan 8.150 nan 0.000 0.442 145 V N 0.893 120.845 119.914 0.063 0.000 2.343 145 V HA -0.237 3.883 4.120 0.001 0.000 0.247 145 V C 1.995 178.127 176.094 0.063 0.000 1.051 145 V CA 2.293 64.637 62.300 0.072 0.000 1.036 145 V CB -0.844 31.014 31.823 0.059 0.000 0.654 145 V HN 0.500 nan 8.190 nan 0.000 0.451 146 D N 0.394 120.824 120.400 0.049 0.000 2.263 146 D HA -0.070 4.571 4.640 0.001 0.000 0.208 146 D C 2.014 178.338 176.300 0.040 0.000 0.971 146 D CA 1.388 55.413 54.000 0.043 0.000 0.867 146 D CB -0.137 40.686 40.800 0.040 0.000 0.929 146 D HN 0.488 nan 8.370 nan 0.000 0.492 147 A N 0.476 123.321 122.820 0.041 0.000 2.123 147 A HA -0.042 4.279 4.320 0.001 0.000 0.214 147 A C 0.981 178.567 177.584 0.003 0.000 1.152 147 A CA 0.057 52.108 52.037 0.025 0.000 0.728 147 A CB -0.169 18.848 19.000 0.027 0.000 0.814 147 A HN 0.050 nan 8.150 nan 0.000 0.464 148 K N 1.146 121.563 120.400 0.029 0.000 2.466 148 K HA 0.060 4.381 4.320 0.001 0.000 0.278 148 K C 1.009 177.604 176.600 -0.008 0.000 1.048 148 K CA 0.802 57.102 56.287 0.022 0.000 1.088 148 K CB 0.345 32.907 32.500 0.103 0.000 0.884 148 K HN 0.497 nan 8.250 nan 0.000 0.478 149 T N -1.851 112.668 114.554 -0.059 0.000 3.022 149 T HA -0.015 4.335 4.350 0.001 0.000 0.250 149 T C 0.185 174.871 174.700 -0.024 0.000 1.060 149 T CA -0.121 61.952 62.100 -0.045 0.000 1.013 149 T CB 0.225 69.049 68.868 -0.073 0.000 0.982 149 T HN 0.431 nan 8.240 nan 0.000 0.508 150 D N 2.146 122.540 120.400 -0.009 0.000 2.471 150 D HA 0.313 4.954 4.640 0.001 0.000 0.245 150 D C -1.772 174.584 176.300 0.093 0.000 1.116 150 D CA -2.580 51.444 54.000 0.039 0.000 0.853 150 D CB 2.424 43.256 40.800 0.053 0.000 1.123 150 D HN -0.096 nan 8.370 nan 0.000 0.540 151 P HA -0.105 nan 4.420 nan 0.000 0.219 151 P C 0.338 177.697 177.300 0.099 0.000 1.146 151 P CA 0.846 63.993 63.100 0.079 0.000 0.808 151 P CB 0.606 32.338 31.700 0.052 0.000 0.779 152 D N -1.407 119.056 120.400 0.103 0.000 2.349 152 D HA 0.025 4.666 4.640 0.001 0.000 0.215 152 D C 0.600 176.982 176.300 0.137 0.000 1.016 152 D CA -0.150 53.910 54.000 0.099 0.000 0.870 152 D CB -0.404 40.436 40.800 0.066 0.000 0.917 152 D HN 0.153 nan 8.370 nan 0.000 0.524 153 F N 1.837 121.797 119.950 0.015 0.000 2.563 153 F HA 0.039 4.566 4.527 0.001 0.000 0.363 153 F C 0.127 175.934 175.800 0.011 0.000 1.123 153 F CA -0.304 57.699 58.000 0.004 0.000 1.307 153 F CB 0.682 39.681 39.000 -0.001 0.000 1.115 153 F HN -0.372 nan 8.300 nan 0.000 0.592 154 V N 7.343 126.874 119.914 -0.639 0.000 2.394 154 V HA 0.258 4.378 4.120 0.001 0.000 0.282 154 V C 0.072 175.917 176.094 -0.415 0.000 1.031 154 V CA -0.783 61.280 62.300 -0.395 0.000 0.881 154 V CB 1.250 32.884 31.823 -0.314 0.000 0.982 154 V HN 0.432 nan 8.190 nan 0.000 0.451 155 I N 5.929 126.433 120.570 -0.111 0.000 2.330 155 I HA 0.396 4.567 4.170 0.001 0.000 0.286 155 I C -0.073 176.052 176.117 0.014 0.000 1.025 155 I CA -0.014 61.276 61.300 -0.017 0.000 1.197 155 I CB 1.243 39.285 38.000 0.070 0.000 1.358 155 I HN 0.650 nan 8.210 nan 0.000 0.467 156 M N 5.895 125.515 119.600 0.033 0.000 2.300 156 M HA 0.691 5.172 4.480 0.001 0.000 0.348 156 M C -0.678 175.700 176.300 0.129 0.000 1.151 156 M CA -0.440 54.919 55.300 0.099 0.000 1.046 156 M CB 1.860 34.541 32.600 0.135 0.000 1.647 156 M HN 0.614 nan 8.290 nan 0.000 0.451 157 A N 5.099 127.990 122.820 0.119 0.000 2.305 157 A HA 0.650 4.970 4.320 0.001 0.000 0.322 157 A C -0.787 176.850 177.584 0.089 0.000 1.187 157 A CA -0.763 51.322 52.037 0.080 0.000 0.825 157 A CB 0.789 19.843 19.000 0.090 0.000 1.164 157 A HN 0.967 nan 8.150 nan 0.000 0.498 158 R N 1.299 121.784 120.500 -0.025 0.000 2.514 158 R HA 0.608 4.949 4.340 0.001 0.000 0.301 158 R C -1.019 175.206 176.300 -0.124 0.000 0.962 158 R CA -0.096 55.875 56.100 -0.215 0.000 0.882 158 R CB 1.589 31.530 30.300 -0.599 0.000 1.143 158 R HN 0.656 nan 8.270 nan 0.000 0.452 159 T N 1.429 115.918 114.554 -0.108 0.000 2.824 159 T HA 0.254 4.605 4.350 0.001 0.000 0.282 159 T C -0.446 174.185 174.700 -0.115 0.000 0.993 159 T CA -0.641 61.465 62.100 0.009 0.000 0.967 159 T CB 1.201 70.150 68.868 0.136 0.000 0.960 159 T HN 0.658 nan 8.240 nan 0.000 0.441 160 D N 3.522 123.873 120.400 -0.081 0.000 2.424 160 D HA 0.236 4.877 4.640 0.001 0.000 0.220 160 D C 1.486 177.756 176.300 -0.049 0.000 1.150 160 D CA -0.012 53.926 54.000 -0.104 0.000 0.831 160 D CB 0.725 41.461 40.800 -0.107 0.000 0.981 160 D HN 0.650 nan 8.370 nan 0.000 0.500 161 A N 0.554 123.369 122.820 -0.009 0.000 2.119 161 A HA -0.071 4.249 4.320 0.001 0.000 0.216 161 A C 2.026 179.616 177.584 0.011 0.000 1.152 161 A CA 0.306 52.349 52.037 0.010 0.000 0.708 161 A CB -0.127 18.892 19.000 0.031 0.000 0.805 161 A HN 0.230 nan 8.150 nan 0.000 0.460 162 L N 0.047 121.278 121.223 0.014 0.000 1.989 162 L HA -0.147 4.194 4.340 0.001 0.000 0.211 162 L C 2.561 179.431 176.870 0.000 0.000 1.071 162 L CA 2.485 57.340 54.840 0.026 0.000 0.749 162 L CB -0.689 41.385 42.059 0.026 0.000 0.890 162 L HN 0.308 nan 8.230 nan 0.000 0.431 163 A N -1.795 121.012 122.820 -0.021 0.000 2.066 163 A HA -0.019 4.301 4.320 0.001 0.000 0.218 163 A C 2.104 179.680 177.584 -0.013 0.000 1.157 163 A CA 1.567 53.592 52.037 -0.020 0.000 0.670 163 A CB -0.632 18.347 19.000 -0.035 0.000 0.804 163 A HN 0.355 nan 8.150 nan 0.000 0.453 164 V N -0.687 119.220 119.914 -0.012 0.000 2.575 164 V HA -0.045 4.076 4.120 0.001 0.000 0.242 164 V C 1.817 177.909 176.094 -0.004 0.000 1.045 164 V CA 1.728 64.024 62.300 -0.007 0.000 1.065 164 V CB -0.380 31.439 31.823 -0.007 0.000 0.717 164 V HN 0.620 nan 8.190 nan 0.000 0.467 165 E N -0.462 119.737 120.200 -0.002 0.000 2.539 165 E HA 0.453 4.804 4.350 0.001 0.000 0.215 165 E C 0.802 177.398 176.600 -0.006 0.000 0.965 165 E CA 0.531 56.929 56.400 -0.004 0.000 1.019 165 E CB 1.273 30.971 29.700 -0.003 0.000 1.059 165 E HN 0.541 nan 8.360 nan 0.000 0.496 166 G N 1.264 110.063 108.800 -0.002 0.000 2.663 166 G HA2 -0.228 3.733 3.960 0.001 0.000 0.686 166 G HA3 -0.228 3.733 3.960 0.001 0.000 0.686 166 G C 0.079 174.977 174.900 -0.003 0.000 1.288 166 G CA -0.329 44.767 45.100 -0.005 0.000 0.836 166 G HN 0.076 nan 8.290 nan 0.000 0.584 167 L N 0.145 121.360 121.223 -0.014 0.000 1.989 167 L HA 0.054 4.394 4.340 0.001 0.000 0.211 167 L C 2.482 179.293 176.870 -0.098 0.000 1.071 167 L CA 3.148 57.968 54.840 -0.034 0.000 0.749 167 L CB -0.612 41.411 42.059 -0.059 0.000 0.890 167 L HN 0.664 nan 8.230 nan 0.000 0.431 168 D N -0.108 120.236 120.400 -0.094 0.000 2.123 168 D HA -0.185 4.456 4.640 0.001 0.000 0.196 168 D C 2.181 178.422 176.300 -0.097 0.000 0.992 168 D CA 1.583 55.516 54.000 -0.111 0.000 0.833 168 D CB -0.299 40.452 40.800 -0.082 0.000 0.954 168 D HN 0.524 nan 8.370 nan 0.000 0.455 169 A N 0.967 123.750 122.820 -0.062 0.000 1.898 169 A HA 0.000 4.321 4.320 0.001 0.000 0.216 169 A C 2.320 179.875 177.584 -0.048 0.000 1.181 169 A CA 2.099 54.106 52.037 -0.050 0.000 0.620 169 A CB -0.681 18.302 19.000 -0.028 0.000 0.819 169 A HN 0.234 nan 8.150 nan 0.000 0.442 170 A N -0.029 122.786 122.820 -0.008 0.000 1.902 170 A HA -0.073 4.248 4.320 0.001 0.000 0.217 170 A C 2.103 179.733 177.584 0.076 0.000 1.181 170 A CA 1.524 53.609 52.037 0.081 0.000 0.623 170 A CB -0.582 18.563 19.000 0.241 0.000 0.818 170 A HN 0.501 nan 8.150 nan 0.000 0.443 171 I N -0.717 119.774 120.570 -0.132 0.000 2.315 171 I HA -0.221 3.949 4.170 0.001 0.000 0.248 171 I C 2.540 178.559 176.117 -0.164 0.000 1.117 171 I CA 1.625 62.748 61.300 -0.295 0.000 1.404 171 I CB -0.319 37.381 38.000 -0.501 0.000 1.071 171 I HN 0.543 nan 8.210 nan 0.000 0.419 172 E N 1.428 121.540 120.200 -0.146 0.000 2.110 172 E HA -0.235 4.116 4.350 0.001 0.000 0.193 172 E C 2.352 178.840 176.600 -0.187 0.000 0.988 172 E CA 1.117 57.438 56.400 -0.130 0.000 0.804 172 E CB 0.101 29.741 29.700 -0.099 0.000 0.745 172 E HN 0.384 nan 8.360 nan 0.000 0.458 173 R N 0.013 120.357 120.500 -0.259 0.000 2.066 173 R HA -0.084 4.256 4.340 0.001 0.000 0.232 173 R C 2.482 178.230 176.300 -0.921 0.000 1.131 173 R CA 1.157 56.903 56.100 -0.590 0.000 0.955 173 R CB -0.337 29.631 30.300 -0.553 0.000 0.851 173 R HN 0.179 nan 8.270 nan 0.000 0.432 174 A N 1.191 123.741 122.820 -0.451 0.000 1.917 174 A HA -0.269 4.052 4.320 0.001 0.000 0.219 174 A C 2.060 179.591 177.584 -0.089 0.000 1.182 174 A CA 1.513 53.445 52.037 -0.176 0.000 0.633 174 A CB -0.505 18.618 19.000 0.204 0.000 0.819 174 A HN 0.372 nan 8.150 nan 0.000 0.448 175 Q N -0.793 118.953 119.800 -0.091 0.000 2.084 175 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 175 Q C 2.450 178.441 176.000 -0.014 0.000 0.978 175 Q CA 1.464 57.247 55.803 -0.034 0.000 0.844 175 Q CB -0.403 28.306 28.738 -0.048 0.000 0.898 175 Q HN 0.700 nan 8.270 nan 0.000 0.426 176 A N 0.307 123.088 122.820 -0.064 0.000 1.902 176 A HA -0.188 4.132 4.320 0.001 0.000 0.217 176 A C 1.730 179.428 177.584 0.190 0.000 1.181 176 A CA 1.209 53.266 52.037 0.033 0.000 0.623 176 A CB -0.709 18.302 19.000 0.017 0.000 0.818 176 A HN 0.341 nan 8.150 nan 0.000 0.443 177 Y N -0.092 120.231 120.300 0.038 0.000 2.145 177 Y HA -0.131 4.419 4.550 0.001 0.000 0.286 177 Y C 2.688 178.614 175.900 0.043 0.000 1.145 177 Y CA 0.681 58.804 58.100 0.038 0.000 1.148 177 Y CB -1.314 37.171 38.460 0.042 0.000 0.981 177 Y HN 0.102 nan 8.280 nan 0.000 0.507 178 V N 0.138 120.179 119.914 0.212 0.000 2.427 178 V HA -0.222 3.898 4.120 0.001 0.000 0.248 178 V C 2.369 178.525 176.094 0.103 0.000 1.051 178 V CA 1.980 64.362 62.300 0.137 0.000 1.048 178 V CB -0.551 31.338 31.823 0.111 0.000 0.666 178 V HN 0.224 nan 8.190 nan 0.000 0.456 179 E N 1.333 121.589 120.200 0.093 0.000 2.110 179 E HA -0.179 4.172 4.350 0.001 0.000 0.193 179 E C 1.960 178.604 176.600 0.072 0.000 0.988 179 E CA 1.613 58.054 56.400 0.069 0.000 0.804 179 E CB -0.422 29.311 29.700 0.056 0.000 0.745 179 E HN 0.535 nan 8.360 nan 0.000 0.458 180 A N -1.100 121.776 122.820 0.093 0.000 2.235 180 A HA 0.348 4.668 4.320 0.001 0.000 0.208 180 A C 1.749 179.372 177.584 0.065 0.000 1.172 180 A CA 1.105 53.188 52.037 0.077 0.000 0.786 180 A CB -0.388 18.664 19.000 0.087 0.000 0.804 180 A HN 0.511 nan 8.150 nan 0.000 0.479 181 G N -2.462 106.381 108.800 0.072 0.000 2.260 181 G HA2 0.195 4.155 3.960 0.001 0.000 0.179 181 G HA3 0.195 4.155 3.960 0.001 0.000 0.179 181 G C 0.421 175.364 174.900 0.070 0.000 1.002 181 G CA -0.052 45.086 45.100 0.064 0.000 0.677 181 G HN 1.457 nan 8.290 nan 0.000 0.486 182 A N 0.598 123.469 122.820 0.084 0.000 2.546 182 A HA 0.541 4.862 4.320 0.001 0.000 0.243 182 A C 1.081 178.717 177.584 0.086 0.000 1.063 182 A CA 1.267 53.356 52.037 0.087 0.000 0.757 182 A CB 0.126 19.198 19.000 0.120 0.000 0.991 182 A HN 0.513 nan 8.150 nan 0.000 0.503 183 E N 1.589 121.833 120.200 0.074 0.000 2.318 183 E HA 0.112 4.463 4.350 0.001 0.000 0.193 183 E C 0.001 176.649 176.600 0.079 0.000 0.998 183 E CA 0.646 57.088 56.400 0.070 0.000 0.859 183 E CB 0.136 29.871 29.700 0.058 0.000 0.812 183 E HN 0.803 nan 8.360 nan 0.000 0.492 184 M N 0.579 120.232 119.600 0.088 0.000 2.569 184 M HA 0.399 4.880 4.480 0.001 0.000 0.279 184 M C -1.644 174.725 176.300 0.115 0.000 1.253 184 M CA -1.003 54.355 55.300 0.098 0.000 0.867 184 M CB 2.715 35.378 32.600 0.105 0.000 1.727 184 M HN -0.089 nan 8.290 nan 0.000 0.467 185 L N 1.507 122.799 121.223 0.116 0.000 2.362 185 L HA 0.689 5.029 4.340 0.001 0.000 0.271 185 L C -1.841 175.115 176.870 0.143 0.000 1.002 185 L CA -0.269 54.652 54.840 0.136 0.000 0.818 185 L CB 1.844 43.985 42.059 0.136 0.000 1.298 185 L HN 0.603 nan 8.230 nan 0.000 0.420 186 F N 7.237 127.145 119.950 -0.071 0.000 2.451 186 F HA 0.577 5.105 4.527 0.001 0.000 0.367 186 F C -2.511 173.173 175.800 -0.193 0.000 1.100 186 F CA -3.145 54.770 58.000 -0.141 0.000 1.171 186 F CB 0.770 39.644 39.000 -0.209 0.000 1.405 186 F HN 0.296 nan 8.300 nan 0.000 0.482 187 P HA 0.115 nan 4.420 nan 0.000 0.284 187 P C -0.397 176.881 177.300 -0.037 0.000 1.343 187 P CA -0.001 62.901 63.100 -0.330 0.000 0.826 187 P CB 1.041 32.083 31.700 -1.097 0.000 0.956 188 E N 4.410 124.539 120.200 -0.119 0.000 2.373 188 E HA 0.340 4.691 4.350 0.001 0.000 0.267 188 E C 0.404 176.946 176.600 -0.097 0.000 1.032 188 E CA -0.110 56.252 56.400 -0.065 0.000 0.889 188 E CB -0.028 29.472 29.700 -0.334 0.000 0.984 188 E HN 0.539 nan 8.360 nan 0.000 0.425 189 A N 4.628 127.403 122.820 -0.073 0.000 2.560 189 A HA -0.173 4.147 4.320 0.001 0.000 0.299 189 A C 0.134 177.694 177.584 -0.039 0.000 1.484 189 A CA 0.499 52.426 52.037 -0.183 0.000 0.749 189 A CB -1.912 16.746 19.000 -0.571 0.000 1.072 189 A HN 0.451 nan 8.150 nan 0.000 0.426 190 I N 0.854 121.428 120.570 0.007 0.000 2.588 190 I HA 0.084 4.255 4.170 0.001 0.000 0.283 190 I C 1.897 178.042 176.117 0.046 0.000 1.119 190 I CA 1.254 62.496 61.300 -0.096 0.000 1.419 190 I CB 0.902 38.588 38.000 -0.523 0.000 1.394 190 I HN 0.719 nan 8.210 nan 0.000 0.562 191 T N 1.863 116.440 114.554 0.038 0.000 3.015 191 T HA 0.228 4.579 4.350 0.001 0.000 0.250 191 T C 0.474 175.279 174.700 0.174 0.000 1.057 191 T CA -0.048 62.112 62.100 0.100 0.000 1.066 191 T CB 0.260 69.163 68.868 0.058 0.000 0.959 191 T HN 0.598 nan 8.240 nan 0.000 0.488 192 E N 0.321 120.594 120.200 0.123 0.000 2.272 192 E HA 0.449 4.800 4.350 0.001 0.000 0.269 192 E C 0.318 176.923 176.600 0.008 0.000 0.877 192 E CA -0.596 55.890 56.400 0.142 0.000 0.755 192 E CB 2.547 32.280 29.700 0.055 0.000 1.192 192 E HN -0.071 nan 8.360 nan 0.000 0.422 193 L N 1.697 122.882 121.223 -0.063 0.000 2.043 193 L HA -0.281 4.059 4.340 0.001 0.000 0.212 193 L C 2.195 178.986 176.870 -0.132 0.000 1.075 193 L CA 1.999 56.639 54.840 -0.333 0.000 0.752 193 L CB -0.324 41.492 42.059 -0.405 0.000 0.891 193 L HN 0.795 nan 8.230 nan 0.000 0.432 194 A N -0.496 122.273 122.820 -0.085 0.000 1.986 194 A HA -0.285 4.036 4.320 0.001 0.000 0.220 194 A C 2.177 179.726 177.584 -0.059 0.000 1.171 194 A CA 1.975 53.972 52.037 -0.067 0.000 0.640 194 A CB -0.463 18.506 19.000 -0.052 0.000 0.811 194 A HN 0.487 nan 8.150 nan 0.000 0.451 195 M N -2.124 117.427 119.600 -0.081 0.000 2.159 195 M HA -0.175 4.306 4.480 0.001 0.000 0.263 195 M C 2.061 178.405 176.300 0.074 0.000 1.063 195 M CA 1.544 56.817 55.300 -0.044 0.000 1.110 195 M CB -0.552 32.006 32.600 -0.070 0.000 1.374 195 M HN 0.529 nan 8.290 nan 0.000 0.411 196 Y N 0.101 120.457 120.300 0.092 0.000 2.165 196 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 196 Y C 2.648 178.592 175.900 0.073 0.000 1.155 196 Y CA 1.674 59.828 58.100 0.089 0.000 1.164 196 Y CB -0.738 37.695 38.460 -0.044 0.000 0.978 196 Y HN 0.182 nan 8.280 nan 0.000 0.513 197 R N 0.816 121.386 120.500 0.117 0.000 2.081 197 R HA -0.167 4.174 4.340 0.001 0.000 0.235 197 R C 1.934 178.230 176.300 -0.006 0.000 1.131 197 R CA 1.837 57.920 56.100 -0.028 0.000 0.960 197 R CB -0.617 29.585 30.300 -0.163 0.000 0.856 197 R HN 0.426 nan 8.270 nan 0.000 0.436 198 Q N -1.157 118.631 119.800 -0.020 0.000 2.124 198 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 198 Q C 1.891 177.823 176.000 -0.113 0.000 0.977 198 Q CA 1.752 57.493 55.803 -0.103 0.000 0.850 198 Q CB -0.163 28.460 28.738 -0.192 0.000 0.901 198 Q HN 0.316 nan 8.270 nan 0.000 0.429 199 F N 0.239 120.187 119.950 -0.005 0.000 2.146 199 F HA -0.135 4.393 4.527 0.001 0.000 0.298 199 F C 2.366 178.189 175.800 0.038 0.000 1.096 199 F CA 1.018 59.028 58.000 0.017 0.000 1.275 199 F CB -0.538 38.490 39.000 0.046 0.000 1.008 199 F HN 0.054 nan 8.300 nan 0.000 0.480 200 A N -0.052 122.915 122.820 0.243 0.000 1.883 200 A HA -0.216 4.105 4.320 0.001 0.000 0.217 200 A C 2.009 179.667 177.584 0.123 0.000 1.186 200 A CA 2.216 54.358 52.037 0.175 0.000 0.624 200 A CB -0.857 18.251 19.000 0.181 0.000 0.822 200 A HN 0.293 nan 8.150 nan 0.000 0.444 201 D N -0.160 120.289 120.400 0.083 0.000 2.117 201 D HA -0.013 4.628 4.640 0.001 0.000 0.198 201 D C 2.272 178.587 176.300 0.025 0.000 0.982 201 D CA 1.453 55.483 54.000 0.050 0.000 0.828 201 D CB -0.439 40.368 40.800 0.012 0.000 0.967 201 D HN 0.420 nan 8.370 nan 0.000 0.464 202 A N 0.720 123.541 122.820 0.000 0.000 1.902 202 A HA -0.129 4.192 4.320 0.001 0.000 0.217 202 A C 2.359 179.954 177.584 0.019 0.000 1.181 202 A CA 2.139 54.164 52.037 -0.021 0.000 0.623 202 A CB -0.445 18.500 19.000 -0.091 0.000 0.818 202 A HN 0.254 nan 8.150 nan 0.000 0.443 203 V N -5.309 114.643 119.914 0.064 0.000 3.565 203 V HA 0.119 4.239 4.120 0.001 0.000 0.260 203 V C 0.629 176.764 176.094 0.069 0.000 1.231 203 V CA 0.691 63.036 62.300 0.075 0.000 1.100 203 V CB -0.216 31.676 31.823 0.116 0.000 0.807 203 V HN 0.480 nan 8.190 nan 0.000 0.454 204 Q N 0.407 120.249 119.800 0.070 0.000 2.494 204 Q HA -0.160 4.181 4.340 0.001 0.000 0.272 204 Q C -0.024 176.010 176.000 0.058 0.000 1.145 204 Q CA 1.225 57.063 55.803 0.058 0.000 0.943 204 Q CB -2.443 26.321 28.738 0.043 0.000 1.338 204 Q HN 1.216 nan 8.270 nan 0.000 0.492 205 V N -5.159 114.798 119.914 0.071 0.000 3.102 205 V HA 0.797 4.917 4.120 0.001 0.000 0.312 205 V C -2.516 173.618 176.094 0.067 0.000 1.135 205 V CA -2.738 59.602 62.300 0.067 0.000 1.022 205 V CB 1.928 33.797 31.823 0.077 0.000 1.056 205 V HN -0.179 nan 8.190 nan 0.000 0.436 206 P HA 0.225 nan 4.420 nan 0.000 0.262 206 P C -0.793 176.535 177.300 0.047 0.000 1.182 206 P CA 0.362 63.485 63.100 0.039 0.000 0.761 206 P CB 0.093 31.813 31.700 0.034 0.000 0.795 207 I N 4.073 124.659 120.570 0.027 0.000 2.377 207 I HA 0.349 4.520 4.170 0.001 0.000 0.293 207 I C 0.200 176.273 176.117 -0.075 0.000 0.987 207 I CA -0.673 60.639 61.300 0.021 0.000 1.185 207 I CB 1.204 39.248 38.000 0.073 0.000 1.341 207 I HN 0.294 nan 8.210 nan 0.000 0.455 208 L N 5.840 126.992 121.223 -0.118 0.000 2.307 208 L HA 0.766 5.106 4.340 0.001 0.000 0.284 208 L C -0.141 176.515 176.870 -0.356 0.000 1.023 208 L CA -0.390 54.277 54.840 -0.288 0.000 0.810 208 L CB 1.467 43.278 42.059 -0.413 0.000 1.231 208 L HN 0.732 nan 8.230 nan 0.000 0.423 209 A N 3.583 126.131 122.820 -0.454 0.000 2.260 209 A HA 0.372 4.693 4.320 0.001 0.000 0.314 209 A C -0.584 176.770 177.584 -0.383 0.000 1.257 209 A CA -0.609 51.156 52.037 -0.454 0.000 0.871 209 A CB 0.453 18.958 19.000 -0.826 0.000 1.166 209 A HN 0.727 nan 8.150 nan 0.000 0.522 210 N N 3.241 121.818 118.700 -0.205 0.000 2.555 210 N HA 0.147 4.888 4.740 0.001 0.000 0.244 210 N C -0.432 175.043 175.510 -0.059 0.000 1.114 210 N CA -0.519 52.409 53.050 -0.202 0.000 0.963 210 N CB 0.085 38.606 38.487 0.057 0.000 1.276 210 N HN 0.421 nan 8.380 nan 0.000 0.510 211 I N 2.431 122.878 120.570 -0.206 0.000 2.204 211 I HA 0.074 4.244 4.170 0.001 0.000 0.285 211 I C 1.073 177.151 176.117 -0.065 0.000 1.112 211 I CA -0.076 61.160 61.300 -0.105 0.000 1.502 211 I CB -1.444 36.484 38.000 -0.120 0.000 1.499 211 I HN 0.342 nan 8.210 nan 0.000 0.661 212 T N 2.711 117.215 114.554 -0.084 0.000 2.922 212 T HA 0.335 4.686 4.350 0.001 0.000 0.285 212 T C 0.327 174.902 174.700 -0.208 0.000 1.005 212 T CA -0.290 61.746 62.100 -0.107 0.000 1.061 212 T CB 1.214 70.016 68.868 -0.109 0.000 1.007 212 T HN 0.382 nan 8.240 nan 0.000 0.502 213 E N 1.879 121.931 120.200 -0.246 0.000 2.349 213 E HA 0.421 4.771 4.350 0.001 0.000 0.262 213 E C -0.053 176.312 176.600 -0.392 0.000 1.088 213 E CA -0.392 55.690 56.400 -0.529 0.000 0.899 213 E CB -0.012 29.096 29.700 -0.986 0.000 1.044 213 E HN 0.625 nan 8.360 nan 0.000 0.420 214 F N -0.829 119.080 119.950 -0.067 0.000 3.067 214 F HA -0.179 4.349 4.527 0.001 0.000 0.279 214 F C 0.698 176.458 175.800 -0.066 0.000 0.945 214 F CA 0.984 58.954 58.000 -0.050 0.000 0.948 214 F CB -1.854 37.131 39.000 -0.025 0.000 0.898 214 F HN 0.489 nan 8.300 nan 0.000 0.746 215 G N -0.869 107.919 108.800 -0.021 0.000 3.247 215 G HA2 0.714 4.675 3.960 0.001 0.000 0.226 215 G HA3 0.714 4.675 3.960 0.001 0.000 0.226 215 G C 0.553 175.540 174.900 0.145 0.000 1.220 215 G CA -0.159 44.932 45.100 -0.015 0.000 0.875 215 G HN 0.483 nan 8.290 nan 0.000 0.606 216 A N -0.999 122.073 122.820 0.420 0.000 2.178 216 A HA 0.427 4.747 4.320 0.001 0.000 0.211 216 A C 1.018 178.700 177.584 0.164 0.000 1.157 216 A CA 0.880 53.061 52.037 0.241 0.000 0.780 216 A CB -0.190 18.924 19.000 0.190 0.000 0.828 216 A HN 0.417 nan 8.150 nan 0.000 0.476 217 T N 2.557 117.222 114.554 0.185 0.000 2.767 217 T HA 0.480 4.831 4.350 0.001 0.000 0.288 217 T C -2.618 171.981 174.700 -0.167 0.000 0.963 217 T CA -0.940 61.207 62.100 0.079 0.000 1.019 217 T CB 1.410 70.412 68.868 0.223 0.000 0.923 217 T HN 0.061 nan 8.240 nan 0.000 0.468 218 P HA 0.167 nan 4.420 nan 0.000 0.270 218 P C -0.331 176.531 177.300 -0.731 0.000 1.223 218 P CA -0.460 62.254 63.100 -0.644 0.000 0.785 218 P CB 0.454 31.595 31.700 -0.931 0.000 0.923 219 L N 2.198 123.162 121.223 -0.432 0.000 2.384 219 L HA 0.189 4.529 4.340 0.001 0.000 0.258 219 L C -0.048 176.732 176.870 -0.151 0.000 1.266 219 L CA -0.368 54.330 54.840 -0.237 0.000 1.162 219 L CB -1.140 40.837 42.059 -0.137 0.000 1.375 219 L HN 0.252 nan 8.230 nan 0.000 0.420 220 F N 0.510 120.491 119.950 0.051 0.000 2.518 220 F HA 0.116 4.643 4.527 0.001 0.000 0.359 220 F C 1.507 177.336 175.800 0.048 0.000 1.118 220 F CA -0.601 57.428 58.000 0.048 0.000 1.287 220 F CB 0.451 39.483 39.000 0.053 0.000 1.132 220 F HN 0.308 nan 8.300 nan 0.000 0.587 221 T N -2.303 112.398 114.554 0.246 0.000 2.847 221 T HA 0.229 4.579 4.350 0.001 0.000 0.279 221 T C 1.310 176.085 174.700 0.125 0.000 0.984 221 T CA -0.041 62.149 62.100 0.151 0.000 0.988 221 T CB 1.110 70.038 68.868 0.101 0.000 1.040 221 T HN 0.715 nan 8.240 nan 0.000 0.528 222 T N -1.278 113.337 114.554 0.101 0.000 2.833 222 T HA -0.108 4.242 4.350 0.001 0.000 0.269 222 T C 1.278 175.998 174.700 0.032 0.000 1.054 222 T CA 1.265 63.405 62.100 0.067 0.000 1.135 222 T CB -0.625 68.284 68.868 0.069 0.000 0.869 222 T HN 0.606 nan 8.240 nan 0.000 0.466 223 D N 1.592 122.014 120.400 0.036 0.000 2.117 223 D HA -0.047 4.594 4.640 0.001 0.000 0.197 223 D C 2.291 178.602 176.300 0.018 0.000 0.987 223 D CA 1.149 55.163 54.000 0.023 0.000 0.829 223 D CB -0.253 40.562 40.800 0.026 0.000 0.961 223 D HN 0.626 nan 8.370 nan 0.000 0.460 224 E N 0.158 120.378 120.200 0.033 0.000 2.072 224 E HA -0.090 4.261 4.350 0.001 0.000 0.191 224 E C 2.366 178.929 176.600 -0.062 0.000 0.985 224 E CA 0.421 56.825 56.400 0.006 0.000 0.801 224 E CB -0.077 29.663 29.700 0.067 0.000 0.750 224 E HN 0.254 nan 8.360 nan 0.000 0.452 225 L N 0.599 121.784 121.223 -0.065 0.000 2.083 225 L HA -0.179 4.162 4.340 0.001 0.000 0.209 225 L C 2.748 179.567 176.870 -0.085 0.000 1.083 225 L CA 1.075 55.829 54.840 -0.143 0.000 0.752 225 L CB -0.376 41.590 42.059 -0.156 0.000 0.899 225 L HN 0.076 nan 8.230 nan 0.000 0.433 226 R N 0.351 120.830 120.500 -0.035 0.000 2.096 226 R HA -0.180 4.161 4.340 0.001 0.000 0.235 226 R C 2.560 178.889 176.300 0.049 0.000 1.127 226 R CA 1.750 57.847 56.100 -0.003 0.000 0.968 226 R CB -0.161 30.137 30.300 -0.004 0.000 0.861 226 R HN 0.457 nan 8.270 nan 0.000 0.440 227 S N -0.576 115.142 115.700 0.030 0.000 2.447 227 S HA -0.022 4.448 4.470 0.001 0.000 0.233 227 S C 1.657 176.286 174.600 0.048 0.000 1.006 227 S CA 0.820 59.052 58.200 0.053 0.000 0.957 227 S CB 0.186 63.392 63.200 0.011 0.000 0.773 227 S HN 0.403 nan 8.310 nan 0.000 0.507 228 A N 0.263 123.083 122.820 0.000 0.000 2.379 228 A HA 0.340 4.660 4.320 0.001 0.000 0.236 228 A C 0.465 178.065 177.584 0.027 0.000 1.272 228 A CA -0.062 51.939 52.037 -0.061 0.000 0.886 228 A CB -0.949 18.017 19.000 -0.057 0.000 0.962 228 A HN 0.759 nan 8.150 nan 0.000 0.504 229 H N -2.033 117.017 119.070 -0.033 0.000 2.936 229 H HA -0.134 4.423 4.556 0.001 0.000 0.276 229 H C -0.401 174.901 175.328 -0.043 0.000 1.216 229 H CA -0.018 56.014 56.048 -0.027 0.000 1.132 229 H CB -1.971 27.791 29.762 -0.000 0.000 1.303 229 H HN 0.267 nan 8.280 nan 0.000 0.370 230 V N 0.586 120.507 119.914 0.012 0.000 2.555 230 V HA 0.210 4.330 4.120 0.001 0.000 0.286 230 V C 1.358 177.399 176.094 -0.089 0.000 1.044 230 V CA 1.020 63.258 62.300 -0.103 0.000 1.026 230 V CB 1.472 33.124 31.823 -0.286 0.000 0.981 230 V HN 0.549 nan 8.190 nan 0.000 0.480 231 A N 5.523 128.292 122.820 -0.086 0.000 1.984 231 A HA 0.357 4.678 4.320 0.001 0.000 0.214 231 A C 0.794 178.310 177.584 -0.114 0.000 1.173 231 A CA 0.675 52.662 52.037 -0.083 0.000 0.673 231 A CB 0.069 19.035 19.000 -0.057 0.000 0.830 231 A HN 0.700 nan 8.150 nan 0.000 0.453 232 M N -0.763 118.747 119.600 -0.149 0.000 2.386 232 M HA 0.576 5.057 4.480 0.001 0.000 0.293 232 M C -1.013 175.131 176.300 -0.260 0.000 1.120 232 M CA -0.298 54.900 55.300 -0.170 0.000 0.909 232 M CB 2.514 35.030 32.600 -0.140 0.000 1.661 232 M HN 0.087 nan 8.290 nan 0.000 0.452 233 A N 3.122 125.788 122.820 -0.256 0.000 2.273 233 A HA 0.778 5.099 4.320 0.001 0.000 0.315 233 A C -1.417 175.778 177.584 -0.649 0.000 1.256 233 A CA -0.564 51.218 52.037 -0.426 0.000 0.851 233 A CB 0.620 19.460 19.000 -0.267 0.000 1.172 233 A HN 0.773 nan 8.150 nan 0.000 0.508 234 L N 2.782 123.549 121.223 -0.760 0.000 2.309 234 L HA 0.695 5.036 4.340 0.001 0.000 0.282 234 L C -1.493 174.883 176.870 -0.824 0.000 1.036 234 L CA -0.260 54.152 54.840 -0.713 0.000 0.806 234 L CB 0.865 42.514 42.059 -0.685 0.000 1.220 234 L HN 0.577 nan 8.230 nan 0.000 0.429 235 Y N 6.217 126.422 120.300 -0.159 0.000 2.787 235 Y HA 0.373 4.924 4.550 0.001 0.000 0.352 235 Y C -1.776 174.093 175.900 -0.051 0.000 1.027 235 Y CA -1.743 56.301 58.100 -0.093 0.000 1.219 235 Y CB 0.403 38.818 38.460 -0.076 0.000 1.110 235 Y HN 0.554 nan 8.280 nan 0.000 0.614 236 P HA -0.153 nan 4.420 nan 0.000 0.216 236 P C 0.612 178.060 177.300 0.246 0.000 1.150 236 P CA 1.613 64.830 63.100 0.195 0.000 0.837 236 P CB 0.843 32.661 31.700 0.197 0.000 0.786 237 L N -1.780 119.568 121.223 0.209 0.000 3.298 237 L HA 0.216 4.557 4.340 0.001 0.000 0.296 237 L C 2.063 179.090 176.870 0.262 0.000 1.237 237 L CA -0.005 54.992 54.840 0.262 0.000 1.038 237 L CB 0.022 42.269 42.059 0.313 0.000 1.423 237 L HN -0.204 nan 8.230 nan 0.000 0.605 238 S N 1.375 117.178 115.700 0.172 0.000 2.368 238 S HA -0.293 4.178 4.470 0.001 0.000 0.226 238 S C 2.250 176.916 174.600 0.110 0.000 1.044 238 S CA 1.929 60.194 58.200 0.108 0.000 1.062 238 S CB -0.222 63.011 63.200 0.055 0.000 0.931 238 S HN 0.540 nan 8.310 nan 0.000 0.440 239 A N 1.086 123.975 122.820 0.115 0.000 1.902 239 A HA -0.057 4.263 4.320 0.001 0.000 0.217 239 A C 1.921 179.627 177.584 0.203 0.000 1.181 239 A CA 1.540 53.636 52.037 0.098 0.000 0.623 239 A CB -0.912 18.119 19.000 0.051 0.000 0.818 239 A HN 0.458 nan 8.150 nan 0.000 0.443 240 F N 1.061 121.078 119.950 0.112 0.000 2.095 240 F HA -0.204 4.323 4.527 0.001 0.000 0.298 240 F C 2.367 178.228 175.800 0.100 0.000 1.104 240 F CA 1.966 60.041 58.000 0.124 0.000 1.232 240 F CB -0.340 38.730 39.000 0.116 0.000 0.987 240 F HN 0.147 nan 8.300 nan 0.000 0.475 241 R N 0.078 120.609 120.500 0.051 0.000 2.096 241 R HA -0.115 4.226 4.340 0.001 0.000 0.235 241 R C 2.417 178.682 176.300 -0.059 0.000 1.127 241 R CA 1.291 57.352 56.100 -0.065 0.000 0.968 241 R CB -0.918 29.450 30.300 0.113 0.000 0.861 241 R HN 0.404 nan 8.270 nan 0.000 0.440 242 A N 1.802 124.623 122.820 0.001 0.000 1.929 242 A HA -0.133 4.187 4.320 0.001 0.000 0.216 242 A C 2.224 179.793 177.584 -0.024 0.000 1.176 242 A CA 1.254 53.286 52.037 -0.008 0.000 0.628 242 A CB -0.467 18.534 19.000 0.002 0.000 0.816 242 A HN 0.416 nan 8.150 nan 0.000 0.444 243 M N -0.538 119.061 119.600 -0.003 0.000 2.175 243 M HA -0.135 4.346 4.480 0.001 0.000 0.264 243 M C 1.257 177.521 176.300 -0.061 0.000 1.063 243 M CA 2.257 57.569 55.300 0.021 0.000 1.119 243 M CB -0.575 32.128 32.600 0.172 0.000 1.377 243 M HN 0.220 nan 8.290 nan 0.000 0.415 244 N N 1.070 119.668 118.700 -0.170 0.000 2.171 244 N HA -0.123 4.618 4.740 0.001 0.000 0.184 244 N C 1.869 177.310 175.510 -0.115 0.000 1.021 244 N CA 1.587 54.517 53.050 -0.201 0.000 0.854 244 N CB -0.528 37.732 38.487 -0.379 0.000 0.994 244 N HN 0.453 nan 8.380 nan 0.000 0.426 245 R N 0.976 121.420 120.500 -0.094 0.000 2.081 245 R HA 0.050 4.391 4.340 0.001 0.000 0.235 245 R C 1.937 178.218 176.300 -0.032 0.000 1.131 245 R CA 1.465 57.531 56.100 -0.056 0.000 0.960 245 R CB -0.460 29.809 30.300 -0.051 0.000 0.856 245 R HN 0.178 nan 8.270 nan 0.000 0.436 246 A N 0.298 123.097 122.820 -0.036 0.000 1.902 246 A HA -0.040 4.281 4.320 0.001 0.000 0.217 246 A C 2.364 179.914 177.584 -0.058 0.000 1.181 246 A CA 1.624 53.655 52.037 -0.011 0.000 0.623 246 A CB -0.969 18.021 19.000 -0.016 0.000 0.818 246 A HN 0.516 nan 8.150 nan 0.000 0.443 247 A N -0.330 122.409 122.820 -0.134 0.000 1.877 247 A HA -0.184 4.136 4.320 0.001 0.000 0.216 247 A C 2.046 179.400 177.584 -0.382 0.000 1.186 247 A CA 1.776 53.618 52.037 -0.325 0.000 0.620 247 A CB -0.582 18.243 19.000 -0.292 0.000 0.822 247 A HN 0.664 nan 8.150 nan 0.000 0.443 248 E N -0.996 119.131 120.200 -0.122 0.000 2.085 248 E HA -0.287 4.064 4.350 0.001 0.000 0.194 248 E C 1.926 178.566 176.600 0.067 0.000 0.994 248 E CA 1.309 57.728 56.400 0.032 0.000 0.801 248 E CB -0.365 29.365 29.700 0.049 0.000 0.743 248 E HN 0.855 nan 8.360 nan 0.000 0.453 249 H N -0.284 118.747 119.070 -0.065 0.000 2.321 249 H HA -0.108 4.450 4.556 0.002 0.000 0.300 249 H C 2.143 177.446 175.328 -0.042 0.000 1.087 249 H CA 1.533 57.556 56.048 -0.041 0.000 1.319 249 H CB 0.227 29.960 29.762 -0.048 0.000 1.379 249 H HN 0.105 nan 8.280 nan 0.000 0.501 250 V N 0.845 120.653 119.914 -0.177 0.000 2.343 250 V HA -0.288 3.833 4.120 0.001 0.000 0.247 250 V C 2.264 178.309 176.094 -0.082 0.000 1.051 250 V CA 1.785 63.951 62.300 -0.223 0.000 1.036 250 V CB -0.812 30.866 31.823 -0.242 0.000 0.654 250 V HN 0.448 nan 8.190 nan 0.000 0.451 251 Y N 0.817 121.088 120.300 -0.049 0.000 2.181 251 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 251 Y C 2.571 178.447 175.900 -0.040 0.000 1.146 251 Y CA 1.047 59.126 58.100 -0.035 0.000 1.164 251 Y CB -0.992 37.459 38.460 -0.015 0.000 0.982 251 Y HN 0.325 nan 8.280 nan 0.000 0.515 252 N N -0.217 118.560 118.700 0.129 0.000 2.106 252 N HA -0.136 4.605 4.740 0.001 0.000 0.188 252 N C 2.090 177.605 175.510 0.007 0.000 1.029 252 N CA 1.396 54.485 53.050 0.064 0.000 0.848 252 N CB -0.691 37.842 38.487 0.076 0.000 1.007 252 N HN 0.163 nan 8.380 nan 0.000 0.423 253 V N 1.806 121.678 119.914 -0.070 0.000 2.295 253 V HA -0.149 3.972 4.120 0.001 0.000 0.246 253 V C 2.483 178.547 176.094 -0.050 0.000 1.049 253 V CA 1.078 63.319 62.300 -0.100 0.000 1.024 253 V CB -0.496 31.183 31.823 -0.241 0.000 0.648 253 V HN 0.238 nan 8.190 nan 0.000 0.447 254 L N -0.492 120.712 121.223 -0.031 0.000 2.079 254 L HA -0.218 4.123 4.340 0.001 0.000 0.210 254 L C 2.762 179.635 176.870 0.005 0.000 1.081 254 L CA 1.611 56.449 54.840 -0.003 0.000 0.752 254 L CB -0.327 41.752 42.059 0.034 0.000 0.896 254 L HN 0.260 nan 8.230 nan 0.000 0.433 255 R N -0.136 120.372 120.500 0.014 0.000 2.090 255 R HA -0.135 4.206 4.340 0.001 0.000 0.228 255 R C 2.196 178.497 176.300 0.001 0.000 1.110 255 R CA 1.505 57.609 56.100 0.007 0.000 0.973 255 R CB -0.151 30.155 30.300 0.010 0.000 0.869 255 R HN 0.442 nan 8.270 nan 0.000 0.440 256 Q N -0.665 119.135 119.800 0.001 0.000 2.123 256 Q HA -0.007 4.334 4.340 0.001 0.000 0.196 256 Q C 1.371 177.368 176.000 -0.004 0.000 0.958 256 Q CA 1.007 56.810 55.803 -0.000 0.000 0.841 256 Q CB 0.194 28.934 28.738 0.003 0.000 0.915 256 Q HN 0.217 nan 8.270 nan 0.000 0.455 257 E N -0.509 119.686 120.200 -0.009 0.000 2.400 257 E HA 0.055 4.405 4.350 0.001 0.000 0.195 257 E C 1.075 177.670 176.600 -0.009 0.000 1.012 257 E CA 0.762 57.156 56.400 -0.010 0.000 0.875 257 E CB 0.624 30.314 29.700 -0.017 0.000 0.859 257 E HN 0.469 nan 8.360 nan 0.000 0.498 258 G N 1.493 110.288 108.800 -0.008 0.000 2.148 258 G HA2 -0.262 3.698 3.960 0.001 0.000 0.254 258 G HA3 -0.262 3.698 3.960 0.001 0.000 0.254 258 G C 0.376 175.272 174.900 -0.007 0.000 0.981 258 G CA 0.999 46.095 45.100 -0.006 0.000 0.670 258 G HN 0.432 nan 8.290 nan 0.000 0.528 259 T N -1.433 113.115 114.554 -0.011 0.000 2.827 259 T HA 0.481 4.832 4.350 0.001 0.000 0.328 259 T C 0.403 175.090 174.700 -0.023 0.000 1.598 259 T CA 0.564 62.656 62.100 -0.013 0.000 1.043 259 T CB 1.277 70.138 68.868 -0.012 0.000 1.447 259 T HN 0.584 nan 8.240 nan 0.000 0.491 260 Q N 2.444 122.229 119.800 -0.025 0.000 2.220 260 Q HA 0.238 4.579 4.340 0.001 0.000 0.205 260 Q C 1.003 176.980 176.000 -0.038 0.000 0.865 260 Q CA -0.112 55.667 55.803 -0.039 0.000 0.960 260 Q CB 0.025 28.741 28.738 -0.036 0.000 1.097 260 Q HN 0.729 nan 8.270 nan 0.000 0.493 261 K N 1.504 121.888 120.400 -0.028 0.000 2.059 261 K HA -0.179 4.142 4.320 0.001 0.000 0.212 261 K C 2.138 178.724 176.600 -0.023 0.000 1.050 261 K CA 2.197 58.471 56.287 -0.022 0.000 0.927 261 K CB -0.176 32.315 32.500 -0.015 0.000 0.714 261 K HN 0.425 nan 8.250 nan 0.000 0.447 262 S N 0.406 116.090 115.700 -0.027 0.000 2.555 262 S HA -0.047 4.423 4.470 0.001 0.000 0.230 262 S C 1.636 176.222 174.600 -0.023 0.000 0.978 262 S CA 0.866 59.053 58.200 -0.021 0.000 0.934 262 S CB -0.198 62.991 63.200 -0.018 0.000 0.766 262 S HN 0.197 nan 8.310 nan 0.000 0.533 263 V N -2.485 117.400 119.914 -0.049 0.000 3.380 263 V HA 0.437 4.558 4.120 0.001 0.000 0.307 263 V C 1.576 177.652 176.094 -0.031 0.000 1.434 263 V CA -0.412 61.859 62.300 -0.049 0.000 1.075 263 V CB -0.678 31.058 31.823 -0.145 0.000 0.954 263 V HN 0.262 nan 8.190 nan 0.000 0.444 264 I N 3.478 124.032 120.570 -0.027 0.000 2.264 264 I HA -0.180 3.991 4.170 0.001 0.000 0.248 264 I C 2.287 178.394 176.117 -0.017 0.000 1.111 264 I CA 2.431 63.716 61.300 -0.025 0.000 1.382 264 I CB -0.825 37.162 38.000 -0.022 0.000 1.060 264 I HN 0.617 nan 8.210 nan 0.000 0.418 265 D N -0.373 120.023 120.400 -0.007 0.000 2.371 265 D HA -0.139 4.502 4.640 0.001 0.000 0.221 265 D C 1.624 177.926 176.300 0.003 0.000 0.986 265 D CA 1.108 55.107 54.000 -0.002 0.000 0.899 265 D CB -0.732 40.070 40.800 0.003 0.000 0.902 265 D HN 0.389 nan 8.370 nan 0.000 0.530 266 T N -3.448 111.111 114.554 0.008 0.000 3.086 266 T HA 0.237 4.588 4.350 0.001 0.000 0.250 266 T C 0.719 175.418 174.700 -0.002 0.000 1.074 266 T CA -0.491 61.619 62.100 0.016 0.000 0.988 266 T CB -0.285 68.616 68.868 0.054 0.000 0.988 266 T HN 0.015 nan 8.240 nan 0.000 0.530 267 M N 2.128 121.719 119.600 -0.015 0.000 2.318 267 M HA 0.351 4.832 4.480 0.001 0.000 0.347 267 M C 0.070 176.353 176.300 -0.028 0.000 1.175 267 M CA -0.711 54.574 55.300 -0.025 0.000 1.075 267 M CB 1.861 34.439 32.600 -0.037 0.000 1.614 267 M HN 0.156 nan 8.290 nan 0.000 0.456 268 Q N 2.434 122.217 119.800 -0.029 0.000 2.311 268 Q HA 0.105 4.446 4.340 0.001 0.000 0.272 268 Q C -0.312 175.654 176.000 -0.057 0.000 1.012 268 Q CA -0.100 55.684 55.803 -0.032 0.000 0.891 268 Q CB 0.835 29.560 28.738 -0.022 0.000 1.201 268 Q HN 0.796 nan 8.270 nan 0.000 0.391 269 T N 0.915 115.432 114.554 -0.061 0.000 2.788 269 T HA 0.136 4.487 4.350 0.001 0.000 0.287 269 T C 0.983 175.584 174.700 -0.165 0.000 1.007 269 T CA -0.418 61.627 62.100 -0.091 0.000 1.005 269 T CB 1.099 69.928 68.868 -0.066 0.000 1.012 269 T HN 0.858 nan 8.240 nan 0.000 0.530 270 R N 0.588 120.944 120.500 -0.239 0.000 2.081 270 R HA -0.159 4.182 4.340 0.001 0.000 0.235 270 R C 2.412 178.369 176.300 -0.572 0.000 1.131 270 R CA 1.671 57.473 56.100 -0.497 0.000 0.960 270 R CB -0.497 29.492 30.300 -0.518 0.000 0.856 270 R HN 0.859 nan 8.270 nan 0.000 0.436 271 N N 0.617 119.169 118.700 -0.245 0.000 2.104 271 N HA -0.211 4.530 4.740 0.001 0.000 0.190 271 N C 1.228 176.753 175.510 0.025 0.000 1.024 271 N CA 1.613 54.654 53.050 -0.015 0.000 0.853 271 N CB -0.006 38.538 38.487 0.095 0.000 1.008 271 N HN 0.412 nan 8.380 nan 0.000 0.424 272 E N 0.389 120.576 120.200 -0.022 0.000 2.077 272 E HA -0.195 4.156 4.350 0.001 0.000 0.193 272 E C 2.054 178.661 176.600 0.012 0.000 0.989 272 E CA 0.820 57.228 56.400 0.013 0.000 0.800 272 E CB -0.126 29.572 29.700 -0.005 0.000 0.746 272 E HN 0.268 nan 8.360 nan 0.000 0.452 273 L N 0.381 121.566 121.223 -0.063 0.000 2.017 273 L HA -0.201 4.140 4.340 0.001 0.000 0.208 273 L C 2.090 179.013 176.870 0.087 0.000 1.073 273 L CA 1.718 56.542 54.840 -0.027 0.000 0.745 273 L CB -0.564 41.424 42.059 -0.119 0.000 0.894 273 L HN 0.095 nan 8.230 nan 0.000 0.432 274 Y N 0.674 120.898 120.300 -0.128 0.000 2.181 274 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 274 Y C 2.666 178.514 175.900 -0.086 0.000 1.146 274 Y CA 1.410 59.371 58.100 -0.232 0.000 1.164 274 Y CB -0.912 37.180 38.460 -0.613 0.000 0.982 274 Y HN 0.418 nan 8.280 nan 0.000 0.515 275 E N -0.850 119.476 120.200 0.210 0.000 2.110 275 E HA -0.184 4.167 4.350 0.001 0.000 0.193 275 E C 2.451 179.144 176.600 0.155 0.000 0.988 275 E CA 1.276 57.811 56.400 0.225 0.000 0.804 275 E CB -0.226 29.604 29.700 0.216 0.000 0.745 275 E HN 0.236 nan 8.360 nan 0.000 0.458 276 S N 1.036 116.811 115.700 0.125 0.000 2.382 276 S HA -0.129 4.342 4.470 0.001 0.000 0.228 276 S C 1.886 176.548 174.600 0.104 0.000 1.027 276 S CA 1.183 59.445 58.200 0.104 0.000 0.991 276 S CB -0.197 63.056 63.200 0.088 0.000 0.823 276 S HN 0.401 nan 8.310 nan 0.000 0.469 277 I N -1.904 118.731 120.570 0.108 0.000 3.904 277 I HA 0.427 4.598 4.170 0.001 0.000 0.333 277 I C 0.371 176.545 176.117 0.096 0.000 1.361 277 I CA -0.006 61.345 61.300 0.084 0.000 1.116 277 I CB -0.460 37.573 38.000 0.055 0.000 1.028 277 I HN 0.151 nan 8.210 nan 0.000 0.398 278 N N 1.290 120.071 118.700 0.135 0.000 2.725 278 N HA -0.334 4.407 4.740 0.001 0.000 0.249 278 N C 0.498 176.109 175.510 0.169 0.000 1.103 278 N CA 0.919 54.075 53.050 0.177 0.000 0.707 278 N CB -1.856 36.760 38.487 0.215 0.000 1.043 278 N HN 0.728 nan 8.380 nan 0.000 0.553 279 Y N 0.023 120.256 120.300 -0.111 0.000 2.114 279 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 279 Y C 1.741 177.511 175.900 -0.217 0.000 1.165 279 Y CA 2.395 60.301 58.100 -0.323 0.000 1.148 279 Y CB -0.535 37.459 38.460 -0.776 0.000 0.972 279 Y HN 0.438 nan 8.280 nan 0.000 0.504 280 Y N 0.028 120.383 120.300 0.092 0.000 2.274 280 Y HA -0.312 4.238 4.550 0.001 0.000 0.290 280 Y C 2.822 178.698 175.900 -0.040 0.000 1.145 280 Y CA 1.499 59.617 58.100 0.030 0.000 1.203 280 Y CB -0.587 37.947 38.460 0.124 0.000 0.984 280 Y HN 0.262 nan 8.280 nan 0.000 0.533 281 Q N -0.353 119.529 119.800 0.136 0.000 2.084 281 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 281 Q C 1.605 177.562 176.000 -0.072 0.000 0.978 281 Q CA 1.802 57.620 55.803 0.025 0.000 0.844 281 Q CB -0.288 28.441 28.738 -0.015 0.000 0.898 281 Q HN 0.563 nan 8.270 nan 0.000 0.426 282 Y N 0.692 120.871 120.300 -0.201 0.000 2.184 282 Y HA -0.134 4.417 4.550 0.001 0.000 0.290 282 Y C 2.287 178.019 175.900 -0.279 0.000 1.129 282 Y CA 1.529 59.482 58.100 -0.244 0.000 1.144 282 Y CB -0.212 38.057 38.460 -0.318 0.000 0.995 282 Y HN 0.228 nan 8.280 nan 0.000 0.513 283 E N 0.394 120.437 120.200 -0.263 0.000 2.110 283 E HA -0.274 4.076 4.350 0.001 0.000 0.193 283 E C 2.118 178.679 176.600 -0.065 0.000 0.988 283 E CA 1.180 57.446 56.400 -0.222 0.000 0.804 283 E CB -0.039 29.489 29.700 -0.286 0.000 0.745 283 E HN 0.580 nan 8.360 nan 0.000 0.458 284 E N 0.632 120.814 120.200 -0.029 0.000 2.077 284 E HA -0.226 4.125 4.350 0.001 0.000 0.193 284 E C 1.868 178.453 176.600 -0.026 0.000 0.989 284 E CA 1.179 57.577 56.400 -0.005 0.000 0.800 284 E CB 0.133 29.838 29.700 0.009 0.000 0.746 284 E HN 0.120 nan 8.360 nan 0.000 0.452 285 K N 0.242 120.611 120.400 -0.051 0.000 2.057 285 K HA -0.120 4.201 4.320 0.001 0.000 0.207 285 K C 2.309 178.886 176.600 -0.038 0.000 1.049 285 K CA 1.160 57.412 56.287 -0.057 0.000 0.931 285 K CB -0.118 32.325 32.500 -0.096 0.000 0.714 285 K HN 0.223 nan 8.250 nan 0.000 0.440 286 L N 1.148 122.351 121.223 -0.033 0.000 2.046 286 L HA -0.208 4.133 4.340 0.001 0.000 0.208 286 L C 1.675 178.539 176.870 -0.010 0.000 1.077 286 L CA 1.137 55.965 54.840 -0.019 0.000 0.747 286 L CB -0.358 41.689 42.059 -0.020 0.000 0.896 286 L HN 0.211 nan 8.230 nan 0.000 0.432 287 D N -0.429 119.967 120.400 -0.007 0.000 2.312 287 D HA -0.041 4.599 4.640 0.001 0.000 0.211 287 D C 0.785 177.085 176.300 -0.000 0.000 0.964 287 D CA 0.569 54.571 54.000 0.003 0.000 0.877 287 D CB 0.002 40.810 40.800 0.014 0.000 0.924 287 D HN 0.342 nan 8.370 nan 0.000 0.515 288 N N 0.000 118.696 118.700 -0.007 0.000 1.763 288 N HA 0.000 4.741 4.740 0.001 0.000 0.220 288 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 288 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667