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 1jll_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIAINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAVEGK 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 0.000 176.171 176.300 -0.216 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 2 N N 0.915 119.428 118.700 -0.311 0.000 2.489 2 N HA 0.844 5.584 4.740 0.000 0.000 0.284 2 N C -1.323 173.746 175.510 -0.735 0.000 1.158 2 N CA -0.675 52.037 53.050 -0.564 0.000 0.965 2 N CB 1.526 39.546 38.487 -0.777 0.000 1.195 2 N HN 0.498 nan 8.380 nan 0.000 0.506 3 L N 0.281 121.111 121.223 -0.654 0.000 2.271 3 L HA 0.461 4.801 4.340 0.000 0.000 0.265 3 L C -0.037 176.543 176.870 -0.483 0.000 1.013 3 L CA -1.023 53.528 54.840 -0.483 0.000 0.820 3 L CB 1.066 42.918 42.059 -0.345 0.000 1.352 3 L HN 0.450 nan 8.230 nan 0.000 0.443 4 H N 0.274 119.242 119.070 -0.170 0.000 2.488 4 H HA 0.066 4.622 4.556 0.000 0.000 0.347 4 H C 0.373 175.584 175.328 -0.195 0.000 1.174 4 H CA -0.133 55.877 56.048 -0.064 0.000 1.307 4 H CB 1.795 31.520 29.762 -0.062 0.000 1.517 4 H HN 0.677 nan 8.280 nan 0.000 0.554 5 E N 2.227 122.486 120.200 0.098 0.000 2.114 5 E HA -0.281 4.069 4.350 0.000 0.000 0.199 5 E C 1.476 178.058 176.600 -0.031 0.000 1.008 5 E CA 1.876 58.283 56.400 0.012 0.000 0.810 5 E CB -0.134 29.616 29.700 0.082 0.000 0.739 5 E HN 0.714 nan 8.360 nan 0.000 0.456 6 Y N 0.098 120.397 120.300 -0.002 0.000 2.242 6 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 6 Y C 2.084 177.936 175.900 -0.080 0.000 1.137 6 Y CA 1.280 59.353 58.100 -0.045 0.000 1.181 6 Y CB -0.754 37.686 38.460 -0.033 0.000 0.989 6 Y HN 0.000 nan 8.280 nan 0.000 0.527 7 Q N 0.948 120.292 119.800 -0.760 0.000 2.124 7 Q HA -0.110 4.231 4.340 0.000 0.000 0.202 7 Q C 2.643 178.391 176.000 -0.420 0.000 0.977 7 Q CA 1.445 56.904 55.803 -0.574 0.000 0.850 7 Q CB -0.349 28.030 28.738 -0.598 0.000 0.901 7 Q HN 0.683 nan 8.270 nan 0.000 0.429 8 A N 1.492 124.026 122.820 -0.477 0.000 1.877 8 A HA -0.227 4.093 4.320 0.000 0.000 0.216 8 A C 1.924 178.833 177.584 -1.126 0.000 1.186 8 A CA 1.580 53.163 52.037 -0.757 0.000 0.620 8 A CB -0.318 18.267 19.000 -0.693 0.000 0.822 8 A HN 0.172 nan 8.150 nan 0.000 0.443 9 K N -0.501 119.510 120.400 -0.649 0.000 2.097 9 K HA -0.170 4.150 4.320 0.000 0.000 0.206 9 K C 2.373 178.879 176.600 -0.156 0.000 1.049 9 K CA 1.602 57.697 56.287 -0.319 0.000 0.933 9 K CB -0.198 32.261 32.500 -0.068 0.000 0.717 9 K HN 0.630 nan 8.250 nan 0.000 0.442 10 Q N 0.697 120.408 119.800 -0.149 0.000 2.030 10 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 10 Q C 2.274 178.256 176.000 -0.029 0.000 0.986 10 Q CA 1.345 57.114 55.803 -0.057 0.000 0.843 10 Q CB -0.247 28.465 28.738 -0.044 0.000 0.904 10 Q HN 0.284 nan 8.270 nan 0.000 0.420 11 L N -0.088 121.072 121.223 -0.106 0.000 2.013 11 L HA -0.225 4.115 4.340 0.000 0.000 0.212 11 L C 2.272 179.262 176.870 0.201 0.000 1.073 11 L CA 1.127 55.969 54.840 0.003 0.000 0.753 11 L CB -0.265 41.708 42.059 -0.143 0.000 0.890 11 L HN 0.187 nan 8.230 nan 0.000 0.432 12 F N -0.223 119.743 119.950 0.027 0.000 2.126 12 F HA -0.253 4.274 4.527 0.000 0.000 0.299 12 F C 2.585 178.422 175.800 0.061 0.000 1.096 12 F CA 0.891 58.906 58.000 0.026 0.000 1.255 12 F CB -1.588 37.401 39.000 -0.017 0.000 0.997 12 F HN 0.132 nan 8.300 nan 0.000 0.479 13 A N 0.475 123.430 122.820 0.225 0.000 1.883 13 A HA -0.212 4.108 4.320 0.000 0.000 0.217 13 A C 2.396 180.040 177.584 0.100 0.000 1.186 13 A CA 1.601 53.712 52.037 0.123 0.000 0.624 13 A CB -0.709 18.329 19.000 0.064 0.000 0.822 13 A HN 0.303 nan 8.150 nan 0.000 0.444 14 R N -2.066 118.497 120.500 0.105 0.000 2.152 14 R HA -0.132 4.208 4.340 0.000 0.000 0.232 14 R C 0.581 176.845 176.300 -0.060 0.000 1.117 14 R CA 1.316 57.424 56.100 0.013 0.000 0.981 14 R CB -0.336 29.968 30.300 0.007 0.000 0.870 14 R HN 0.665 nan 8.270 nan 0.000 0.451 15 Y N -0.088 120.229 120.300 0.029 0.000 2.625 15 Y HA 0.226 4.776 4.550 0.000 0.000 0.285 15 Y C 1.389 177.283 175.900 -0.010 0.000 1.168 15 Y CA 0.127 58.231 58.100 0.007 0.000 1.250 15 Y CB 0.499 38.968 38.460 0.014 0.000 1.130 15 Y HN 0.241 nan 8.280 nan 0.000 0.526 16 G N 0.504 109.356 108.800 0.087 0.000 2.180 16 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 16 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 16 G C 0.275 175.194 174.900 0.032 0.000 0.989 16 G CA 0.337 45.462 45.100 0.042 0.000 0.692 16 G HN 0.326 nan 8.290 nan 0.000 0.526 17 L N 0.988 122.239 121.223 0.048 0.000 2.453 17 L HA 0.434 4.775 4.340 0.000 0.000 0.261 17 L C -1.397 175.469 176.870 -0.007 0.000 1.179 17 L CA -1.709 53.109 54.840 -0.037 0.000 0.813 17 L CB 0.511 42.484 42.059 -0.143 0.000 1.110 17 L HN 0.030 nan 8.230 nan 0.000 0.466 18 P HA 0.470 nan 4.420 nan 0.000 0.300 18 P C -1.423 175.888 177.300 0.019 0.000 1.326 18 P CA -0.320 62.775 63.100 -0.008 0.000 0.844 18 P CB 2.115 33.801 31.700 -0.024 0.000 0.992 19 A N 4.399 127.251 122.820 0.053 0.000 2.556 19 A HA 0.769 5.089 4.320 0.000 0.000 0.294 19 A C -2.864 174.746 177.584 0.043 0.000 1.091 19 A CA -1.785 50.297 52.037 0.075 0.000 0.704 19 A CB 0.359 19.446 19.000 0.145 0.000 1.300 19 A HN 0.300 nan 8.150 nan 0.000 0.406 20 P HA 0.234 nan 4.420 nan 0.000 0.267 20 P C -0.464 176.837 177.300 0.002 0.000 1.201 20 P CA -0.111 63.005 63.100 0.027 0.000 0.775 20 P CB 0.373 32.094 31.700 0.035 0.000 0.854 21 V N 2.466 122.381 119.914 0.001 0.000 2.508 21 V HA 0.541 4.661 4.120 0.000 0.000 0.281 21 V C 1.011 177.051 176.094 -0.091 0.000 1.041 21 V CA 0.912 63.183 62.300 -0.049 0.000 1.016 21 V CB 0.210 32.045 31.823 0.019 0.000 0.984 21 V HN 0.886 nan 8.190 nan 0.000 0.478 22 G N 3.875 112.492 108.800 -0.306 0.000 2.608 22 G HA2 0.658 4.618 3.960 0.000 0.000 0.291 22 G HA3 0.658 4.618 3.960 0.000 0.000 0.291 22 G C -2.216 172.236 174.900 -0.746 0.000 1.425 22 G CA -0.543 44.371 45.100 -0.309 0.000 0.787 22 G HN 0.385 nan 8.290 nan 0.000 0.484 23 Y N -0.400 119.899 120.300 -0.002 0.000 2.421 23 Y HA 0.661 5.211 4.550 0.000 0.000 0.339 23 Y C 0.461 176.308 175.900 -0.090 0.000 0.996 23 Y CA -0.761 57.317 58.100 -0.036 0.000 1.046 23 Y CB 2.451 40.882 38.460 -0.048 0.000 1.226 23 Y HN 0.814 nan 8.280 nan 0.000 0.445 24 A N 2.099 124.878 122.820 -0.069 0.000 2.366 24 A HA 0.639 4.959 4.320 0.000 0.000 0.272 24 A C -0.753 176.718 177.584 -0.188 0.000 1.135 24 A CA -0.304 51.551 52.037 -0.303 0.000 0.804 24 A CB -0.197 18.290 19.000 -0.856 0.000 1.064 24 A HN 0.838 nan 8.150 nan 0.000 0.499 25 C N 1.588 120.795 119.300 -0.156 0.000 2.455 25 C HA 0.641 5.101 4.460 0.000 0.000 0.320 25 C C 1.658 176.587 174.990 -0.102 0.000 1.226 25 C CA 0.185 59.148 59.018 -0.092 0.000 1.569 25 C CB 1.321 29.038 27.740 -0.039 0.000 2.200 25 C HN 0.958 nan 8.230 nan 0.000 0.491 26 T N -2.178 112.327 114.554 -0.082 0.000 3.023 26 T HA 0.218 4.568 4.350 0.000 0.000 0.253 26 T C 0.439 175.115 174.700 -0.040 0.000 1.038 26 T CA 0.413 62.473 62.100 -0.068 0.000 0.962 26 T CB -0.098 68.731 68.868 -0.065 0.000 1.018 26 T HN 0.854 nan 8.240 nan 0.000 0.521 27 T N -1.918 112.616 114.554 -0.034 0.000 2.896 27 T HA 0.568 4.918 4.350 0.000 0.000 0.297 27 T C -2.684 172.006 174.700 -0.016 0.000 1.108 27 T CA -1.664 60.422 62.100 -0.023 0.000 1.004 27 T CB 1.924 70.776 68.868 -0.028 0.000 1.159 27 T HN -0.348 nan 8.240 nan 0.000 0.499 28 P HA 0.003 nan 4.420 nan 0.000 0.218 28 P C 1.573 178.859 177.300 -0.023 0.000 1.149 28 P CA 0.690 63.790 63.100 -0.000 0.000 0.817 28 P CB 0.115 31.816 31.700 0.002 0.000 0.785 29 R N 0.446 120.926 120.500 -0.033 0.000 2.075 29 R HA -0.156 4.185 4.340 0.000 0.000 0.232 29 R C 2.162 178.422 176.300 -0.067 0.000 1.126 29 R CA 1.593 57.664 56.100 -0.048 0.000 0.963 29 R CB -0.501 29.774 30.300 -0.043 0.000 0.858 29 R HN 0.084 nan 8.270 nan 0.000 0.435 30 E N -0.035 120.128 120.200 -0.061 0.000 2.051 30 E HA -0.178 4.172 4.350 0.000 0.000 0.192 30 E C 1.845 178.391 176.600 -0.089 0.000 0.991 30 E CA 1.352 57.706 56.400 -0.077 0.000 0.799 30 E CB -0.128 29.536 29.700 -0.059 0.000 0.748 30 E HN 0.492 nan 8.360 nan 0.000 0.449 31 A N 1.656 124.440 122.820 -0.061 0.000 1.865 31 A HA -0.288 4.032 4.320 0.000 0.000 0.217 31 A C 2.073 179.582 177.584 -0.125 0.000 1.191 31 A CA 2.046 54.048 52.037 -0.058 0.000 0.623 31 A CB -0.883 18.120 19.000 0.006 0.000 0.826 31 A HN 0.568 nan 8.150 nan 0.000 0.444 32 E N -0.154 119.974 120.200 -0.121 0.000 2.150 32 E HA -0.212 4.138 4.350 0.000 0.000 0.193 32 E C 1.567 178.035 176.600 -0.220 0.000 0.985 32 E CA 1.325 57.619 56.400 -0.177 0.000 0.814 32 E CB -0.396 29.233 29.700 -0.119 0.000 0.752 32 E HN 0.735 nan 8.360 nan 0.000 0.466 33 E N 0.628 120.720 120.200 -0.180 0.000 2.347 33 E HA -0.064 4.287 4.350 0.000 0.000 0.196 33 E C 1.995 178.436 176.600 -0.265 0.000 1.008 33 E CA 0.633 56.916 56.400 -0.195 0.000 0.852 33 E CB 0.002 29.606 29.700 -0.160 0.000 0.783 33 E HN 0.451 nan 8.360 nan 0.000 0.505 34 A N 1.479 124.133 122.820 -0.277 0.000 1.902 34 A HA -0.138 4.182 4.320 0.000 0.000 0.217 34 A C 2.388 179.797 177.584 -0.290 0.000 1.181 34 A CA 1.542 53.401 52.037 -0.297 0.000 0.623 34 A CB -0.580 18.352 19.000 -0.112 0.000 0.818 34 A HN 0.307 nan 8.150 nan 0.000 0.443 35 A N -0.565 121.956 122.820 -0.499 0.000 1.873 35 A HA -0.194 4.126 4.320 0.000 0.000 0.218 35 A C 2.515 179.931 177.584 -0.281 0.000 1.193 35 A CA 2.469 53.962 52.037 -0.906 0.000 0.629 35 A CB -1.202 16.914 19.000 -1.473 0.000 0.826 35 A HN 0.608 nan 8.150 nan 0.000 0.447 36 S N -0.311 115.263 115.700 -0.209 0.000 2.353 36 S HA -0.224 4.246 4.470 0.000 0.000 0.222 36 S C 2.046 176.638 174.600 -0.013 0.000 1.035 36 S CA 1.916 60.084 58.200 -0.053 0.000 1.025 36 S CB -0.379 62.768 63.200 -0.088 0.000 0.902 36 S HN 0.624 nan 8.310 nan 0.000 0.440 37 K N 0.366 120.705 120.400 -0.103 0.000 2.097 37 K HA -0.031 4.289 4.320 0.000 0.000 0.206 37 K C 2.089 178.747 176.600 0.097 0.000 1.049 37 K CA 1.538 57.773 56.287 -0.085 0.000 0.933 37 K CB -0.400 31.881 32.500 -0.366 0.000 0.717 37 K HN 0.441 nan 8.250 nan 0.000 0.442 38 I N 0.368 121.050 120.570 0.186 0.000 2.252 38 I HA -0.185 3.985 4.170 0.000 0.000 0.245 38 I C 1.392 177.685 176.117 0.294 0.000 1.102 38 I CA 1.179 62.679 61.300 0.334 0.000 1.385 38 I CB -0.236 38.022 38.000 0.429 0.000 1.064 38 I HN 0.419 nan 8.210 nan 0.000 0.414 39 G N -0.452 108.548 108.800 0.334 0.000 2.280 39 G HA2 0.186 4.146 3.960 0.000 0.000 0.277 39 G HA3 0.186 4.146 3.960 0.000 0.000 0.277 39 G C -0.892 174.215 174.900 0.344 0.000 1.288 39 G CA -0.438 44.816 45.100 0.257 0.000 1.075 39 G HN 0.415 nan 8.290 nan 0.000 0.480 40 A N 0.078 122.978 122.820 0.132 0.000 2.462 40 A HA 0.690 5.010 4.320 0.000 0.000 0.243 40 A C 1.346 178.691 177.584 -0.399 0.000 1.076 40 A CA 1.332 53.358 52.037 -0.018 0.000 0.773 40 A CB 0.049 19.018 19.000 -0.052 0.000 1.010 40 A HN 2.348 nan 8.150 nan 0.000 0.493 41 G N 1.616 109.872 108.800 -0.907 0.000 2.631 41 G HA2 0.454 4.414 3.960 0.000 0.000 0.271 41 G HA3 0.454 4.414 3.960 0.000 0.000 0.271 41 G C -1.887 172.540 174.900 -0.788 0.000 1.302 41 G CA -0.592 43.473 45.100 -1.726 0.000 1.002 41 G HN 0.694 nan 8.290 nan 0.000 0.519 42 P HA 0.313 nan 4.420 nan 0.000 0.282 42 P C -0.795 176.057 177.300 -0.747 0.000 1.287 42 P CA -0.366 62.295 63.100 -0.731 0.000 0.792 42 P CB 1.092 32.621 31.700 -0.285 0.000 1.163 43 W N -1.218 120.069 121.300 -0.021 0.000 2.781 43 W HA 0.417 5.077 4.660 0.000 0.000 0.345 43 W C -1.108 175.371 176.519 -0.066 0.000 1.085 43 W CA -0.653 56.674 57.345 -0.029 0.000 1.198 43 W CB 2.003 31.450 29.460 -0.021 0.000 1.423 43 W HN -0.059 nan 8.180 nan 0.000 0.532 44 V N 2.912 122.927 119.914 0.168 0.000 2.435 44 V HA 0.419 4.539 4.120 0.000 0.000 0.290 44 V C 0.064 176.138 176.094 -0.033 0.000 1.030 44 V CA -0.902 61.413 62.300 0.024 0.000 0.881 44 V CB 1.004 32.839 31.823 0.019 0.000 0.983 44 V HN 0.321 nan 8.190 nan 0.000 0.445 45 V N 2.286 122.063 119.914 -0.228 0.000 2.628 45 V HA 0.778 4.898 4.120 0.000 0.000 0.306 45 V C -0.609 175.296 176.094 -0.314 0.000 1.045 45 V CA -0.892 61.200 62.300 -0.348 0.000 0.905 45 V CB 1.631 33.026 31.823 -0.713 0.000 0.997 45 V HN 0.910 nan 8.190 nan 0.000 0.436 46 K N 3.206 123.599 120.400 -0.012 0.000 2.565 46 K HA 0.514 4.834 4.320 0.000 0.000 0.249 46 K C -1.298 175.372 176.600 0.118 0.000 0.958 46 K CA -0.447 55.887 56.287 0.078 0.000 0.806 46 K CB 1.940 34.459 32.500 0.032 0.000 1.194 46 K HN 0.782 nan 8.250 nan 0.000 0.434 47 C N 2.830 122.164 119.300 0.056 0.000 2.648 47 C HA 0.054 4.514 4.460 0.000 0.000 0.419 47 C C 0.464 175.414 174.990 -0.066 0.000 1.352 47 C CA -0.366 58.577 59.018 -0.126 0.000 1.816 47 C CB -0.435 27.028 27.740 -0.462 0.000 2.598 47 C HN 0.570 nan 8.230 nan 0.000 0.598 48 Q N 2.890 122.651 119.800 -0.066 0.000 2.465 48 Q HA 0.504 4.844 4.340 0.000 0.000 0.237 48 Q C -0.191 175.815 176.000 0.010 0.000 1.051 48 Q CA 0.008 55.799 55.803 -0.020 0.000 0.874 48 Q CB 1.102 29.763 28.738 -0.129 0.000 1.207 48 Q HN 0.753 nan 8.270 nan 0.000 0.508 49 V N -1.296 118.714 119.914 0.160 0.000 3.130 49 V HA 0.414 4.534 4.120 0.000 0.000 0.310 49 V C 0.610 176.834 176.094 0.218 0.000 1.158 49 V CA -0.813 61.580 62.300 0.154 0.000 1.029 49 V CB 1.836 33.664 31.823 0.009 0.000 1.057 49 V HN 0.756 nan 8.190 nan 0.000 0.436 50 H N 1.052 120.134 119.070 0.021 0.000 2.470 50 H HA 0.407 4.963 4.556 0.000 0.000 0.289 50 H C 1.472 176.758 175.328 -0.071 0.000 1.033 50 H CA 0.619 56.619 56.048 -0.079 0.000 1.331 50 H CB 0.450 30.126 29.762 -0.144 0.000 1.414 50 H HN 0.929 nan 8.280 nan 0.000 0.545 51 A N 1.042 123.891 122.820 0.047 0.000 2.346 51 A HA 0.431 4.751 4.320 0.000 0.000 0.252 51 A C 0.983 178.515 177.584 -0.087 0.000 1.089 51 A CA 0.234 52.242 52.037 -0.048 0.000 0.797 51 A CB 0.084 19.030 19.000 -0.090 0.000 1.047 51 A HN 0.367 nan 8.150 nan 0.000 0.494 52 G N -1.837 106.859 108.800 -0.175 0.000 2.642 52 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 52 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 52 G C 0.906 175.616 174.900 -0.316 0.000 1.345 52 G CA -0.100 44.894 45.100 -0.177 0.000 1.043 52 G HN 2.226 nan 8.290 nan 0.000 0.528 53 G N -1.051 107.650 108.800 -0.166 0.000 2.225 53 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 53 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 53 G C 1.215 176.104 174.900 -0.018 0.000 1.024 53 G CA 0.884 45.967 45.100 -0.029 0.000 0.784 53 G HN 0.720 nan 8.290 nan 0.000 0.507 54 R N -0.288 120.188 120.500 -0.039 0.000 2.092 54 R HA 0.024 4.364 4.340 0.000 0.000 0.231 54 R C 2.985 179.285 176.300 0.000 0.000 1.119 54 R CA 1.428 57.497 56.100 -0.052 0.000 0.970 54 R CB -0.366 29.893 30.300 -0.069 0.000 0.864 54 R HN 0.433 nan 8.270 nan 0.000 0.440 55 G N 1.529 110.354 108.800 0.042 0.000 2.433 55 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 55 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 55 G C 1.192 176.152 174.900 0.099 0.000 1.186 55 G CA 0.580 45.724 45.100 0.072 0.000 0.779 55 G HN 0.224 nan 8.290 nan 0.000 0.543 56 K N 0.620 121.090 120.400 0.117 0.000 2.147 56 K HA 0.031 4.351 4.320 0.000 0.000 0.205 56 K C 2.606 179.286 176.600 0.133 0.000 1.049 56 K CA 0.897 57.262 56.287 0.130 0.000 0.936 56 K CB -0.144 32.456 32.500 0.166 0.000 0.722 56 K HN 0.289 nan 8.250 nan 0.000 0.446 57 A N 0.523 123.416 122.820 0.121 0.000 2.235 57 A HA 0.149 4.469 4.320 0.000 0.000 0.208 57 A C 1.241 178.932 177.584 0.179 0.000 1.172 57 A CA 0.764 52.878 52.037 0.130 0.000 0.786 57 A CB -0.400 18.647 19.000 0.079 0.000 0.804 57 A HN 0.403 nan 8.150 nan 0.000 0.479 58 G N -1.816 107.087 108.800 0.172 0.000 2.198 58 G HA2 -0.106 3.854 3.960 0.000 0.000 0.257 58 G HA3 -0.106 3.854 3.960 0.000 0.000 0.257 58 G C 0.804 175.892 174.900 0.314 0.000 1.042 58 G CA 0.378 45.634 45.100 0.261 0.000 0.791 58 G HN 1.353 nan 8.290 nan 0.000 0.502 59 G N -1.412 107.411 108.800 0.039 0.000 3.393 59 G HA2 0.500 4.460 3.960 0.000 0.000 0.255 59 G HA3 0.500 4.460 3.960 0.000 0.000 0.255 59 G C -0.003 174.951 174.900 0.089 0.000 1.097 59 G CA 0.570 45.500 45.100 -0.283 0.000 0.780 59 G HN 1.060 nan 8.290 nan 0.000 0.540 60 V N 0.431 120.441 119.914 0.160 0.000 2.567 60 V HA 0.481 4.601 4.120 0.000 0.000 0.298 60 V C -0.677 175.438 176.094 0.033 0.000 1.047 60 V CA -0.852 61.489 62.300 0.068 0.000 0.880 60 V CB 1.834 33.677 31.823 0.034 0.000 1.009 60 V HN 0.182 nan 8.190 nan 0.000 0.429 61 K N 2.829 123.145 120.400 -0.140 0.000 2.482 61 K HA 0.799 5.119 4.320 0.000 0.000 0.257 61 K C -1.499 175.018 176.600 -0.139 0.000 0.969 61 K CA -0.882 55.343 56.287 -0.103 0.000 0.842 61 K CB 3.101 35.576 32.500 -0.042 0.000 1.359 61 K HN 0.349 nan 8.250 nan 0.000 0.441 62 V N 2.792 122.679 119.914 -0.046 0.000 2.328 62 V HA 0.286 4.406 4.120 0.000 0.000 0.278 62 V C -0.143 175.958 176.094 0.012 0.000 1.021 62 V CA -0.773 61.516 62.300 -0.019 0.000 0.838 62 V CB 0.949 32.765 31.823 -0.010 0.000 0.999 62 V HN 0.564 nan 8.190 nan 0.000 0.447 63 V N 2.602 122.552 119.914 0.061 0.000 2.975 63 V HA 0.636 4.757 4.120 0.000 0.000 0.318 63 V C 0.482 176.680 176.094 0.172 0.000 1.077 63 V CA -0.354 62.020 62.300 0.123 0.000 1.000 63 V CB 1.849 33.757 31.823 0.142 0.000 1.066 63 V HN 0.849 nan 8.190 nan 0.000 0.452 64 N N 0.449 119.242 118.700 0.154 0.000 2.184 64 N HA 0.244 4.984 4.740 0.000 0.000 0.206 64 N C 0.230 175.905 175.510 0.275 0.000 1.151 64 N CA 0.282 53.381 53.050 0.081 0.000 0.878 64 N CB 0.674 39.174 38.487 0.021 0.000 1.014 64 N HN 0.931 nan 8.380 nan 0.000 0.512 65 S N -0.661 115.269 115.700 0.383 0.000 2.546 65 S HA 0.348 4.818 4.470 0.000 0.000 0.274 65 S C 0.259 174.980 174.600 0.202 0.000 1.121 65 S CA -0.873 57.532 58.200 0.343 0.000 0.887 65 S CB 1.969 65.272 63.200 0.171 0.000 1.094 65 S HN 0.082 nan 8.310 nan 0.000 0.474 66 K N 1.321 121.757 120.400 0.059 0.000 2.103 66 K HA -0.130 4.190 4.320 0.000 0.000 0.207 66 K C 1.336 177.915 176.600 -0.036 0.000 1.048 66 K CA 1.940 58.154 56.287 -0.121 0.000 0.930 66 K CB -0.214 32.208 32.500 -0.131 0.000 0.716 66 K HN 0.627 nan 8.250 nan 0.000 0.444 67 E N 0.999 121.210 120.200 0.018 0.000 2.160 67 E HA -0.169 4.181 4.350 0.000 0.000 0.195 67 E C 1.456 178.086 176.600 0.050 0.000 0.991 67 E CA 1.245 57.661 56.400 0.028 0.000 0.810 67 E CB -0.115 29.607 29.700 0.037 0.000 0.742 67 E HN 0.278 nan 8.360 nan 0.000 0.466 68 D N -0.191 120.254 120.400 0.075 0.000 2.162 68 D HA -0.012 4.628 4.640 0.000 0.000 0.203 68 D C 2.029 178.403 176.300 0.122 0.000 0.967 68 D CA 0.444 54.506 54.000 0.104 0.000 0.840 68 D CB -0.029 40.842 40.800 0.118 0.000 0.972 68 D HN 0.199 nan 8.370 nan 0.000 0.482 69 I N 1.139 121.750 120.570 0.067 0.000 2.127 69 I HA -0.302 3.868 4.170 0.000 0.000 0.241 69 I C 2.713 178.899 176.117 0.114 0.000 1.075 69 I CA 1.138 62.465 61.300 0.045 0.000 1.334 69 I CB -0.214 37.724 38.000 -0.102 0.000 1.040 69 I HN -0.067 nan 8.210 nan 0.000 0.405 70 R N 1.370 121.901 120.500 0.052 0.000 2.091 70 R HA -0.200 4.140 4.340 0.000 0.000 0.238 70 R C 2.311 178.664 176.300 0.088 0.000 1.136 70 R CA 1.734 57.866 56.100 0.052 0.000 0.959 70 R CB -0.359 29.948 30.300 0.011 0.000 0.856 70 R HN 0.357 nan 8.270 nan 0.000 0.437 71 A N 0.797 123.678 122.820 0.102 0.000 1.849 71 A HA -0.235 4.085 4.320 0.000 0.000 0.217 71 A C 2.099 179.766 177.584 0.138 0.000 1.202 71 A CA 1.627 53.721 52.037 0.094 0.000 0.629 71 A CB -1.176 17.886 19.000 0.102 0.000 0.834 71 A HN 0.558 nan 8.150 nan 0.000 0.447 72 F N 0.914 120.907 119.950 0.072 0.000 2.115 72 F HA -0.238 4.289 4.527 0.000 0.000 0.300 72 F C 2.536 178.462 175.800 0.209 0.000 1.092 72 F CA 1.738 59.841 58.000 0.172 0.000 1.245 72 F CB -0.382 38.737 39.000 0.199 0.000 0.995 72 F HN 0.264 nan 8.300 nan 0.000 0.481 73 A N -0.075 122.934 122.820 0.315 0.000 1.902 73 A HA -0.194 4.127 4.320 0.000 0.000 0.217 73 A C 2.103 179.718 177.584 0.051 0.000 1.181 73 A CA 1.832 53.975 52.037 0.176 0.000 0.623 73 A CB -0.833 18.253 19.000 0.142 0.000 0.818 73 A HN 0.583 nan 8.150 nan 0.000 0.443 74 E N -0.434 119.778 120.200 0.020 0.000 2.072 74 E HA -0.206 4.144 4.350 0.000 0.000 0.191 74 E C 2.000 178.542 176.600 -0.097 0.000 0.985 74 E CA 1.037 57.420 56.400 -0.029 0.000 0.801 74 E CB -0.282 29.401 29.700 -0.028 0.000 0.750 74 E HN 0.650 nan 8.360 nan 0.000 0.452 75 N N 0.542 119.140 118.700 -0.169 0.000 2.018 75 N HA -0.210 4.530 4.740 0.000 0.000 0.196 75 N C 1.376 176.616 175.510 -0.451 0.000 1.043 75 N CA 1.816 54.635 53.050 -0.384 0.000 0.856 75 N CB -0.297 37.848 38.487 -0.570 0.000 1.042 75 N HN 0.218 nan 8.380 nan 0.000 0.423 76 W N 0.422 121.542 121.300 -0.301 0.000 2.481 76 W HA 0.285 4.945 4.660 0.000 0.000 0.293 76 W C 0.342 176.755 176.519 -0.177 0.000 1.201 76 W CA -0.648 56.525 57.345 -0.287 0.000 1.328 76 W CB -0.434 28.737 29.460 -0.481 0.000 1.112 76 W HN -0.051 nan 8.180 nan 0.000 0.546 77 L N 1.653 122.935 121.223 0.097 0.000 2.640 77 L HA 0.026 4.367 4.340 0.000 0.000 0.280 77 L C 1.523 178.409 176.870 0.026 0.000 1.229 77 L CA 1.366 56.233 54.840 0.045 0.000 0.919 77 L CB -0.303 41.766 42.059 0.017 0.000 1.168 77 L HN 0.518 nan 8.230 nan 0.000 0.496 78 G N 2.170 110.985 108.800 0.025 0.000 2.176 78 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 78 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 78 G C 0.295 175.211 174.900 0.026 0.000 0.979 78 G CA 0.083 45.193 45.100 0.015 0.000 0.641 78 G HN 0.555 nan 8.290 nan 0.000 0.530 79 K N -0.353 120.084 120.400 0.061 0.000 2.258 79 K HA 0.702 5.022 4.320 0.000 0.000 0.236 79 K C 0.133 176.810 176.600 0.129 0.000 1.008 79 K CA -0.988 55.345 56.287 0.076 0.000 0.869 79 K CB 1.271 33.800 32.500 0.048 0.000 1.171 79 K HN 0.147 nan 8.250 nan 0.000 0.447 80 R N 1.272 121.848 120.500 0.126 0.000 2.295 80 R HA 0.287 4.627 4.340 0.000 0.000 0.324 80 R C -0.861 175.554 176.300 0.193 0.000 0.968 80 R CA -0.900 55.273 56.100 0.121 0.000 0.837 80 R CB 0.760 31.102 30.300 0.071 0.000 1.133 80 R HN 0.271 nan 8.270 nan 0.000 0.450 81 L N 3.844 125.148 121.223 0.133 0.000 2.305 81 L HA 0.300 4.640 4.340 0.000 0.000 0.281 81 L C -0.840 176.061 176.870 0.052 0.000 1.085 81 L CA -0.241 54.653 54.840 0.090 0.000 0.813 81 L CB 1.618 43.562 42.059 -0.191 0.000 1.157 81 L HN 0.334 nan 8.230 nan 0.000 0.436 82 V N 4.895 124.859 119.914 0.084 0.000 2.357 82 V HA 0.589 4.709 4.120 0.000 0.000 0.284 82 V C 0.325 176.444 176.094 0.043 0.000 1.018 82 V CA -0.154 62.180 62.300 0.055 0.000 0.841 82 V CB 1.289 33.157 31.823 0.074 0.000 0.991 82 V HN 0.977 nan 8.190 nan 0.000 0.437 83 T N 1.004 115.555 114.554 -0.005 0.000 2.905 83 T HA 0.436 4.786 4.350 0.000 0.000 0.283 83 T C 0.696 175.389 174.700 -0.012 0.000 1.031 83 T CA -0.404 61.680 62.100 -0.028 0.000 1.002 83 T CB 1.186 69.961 68.868 -0.155 0.000 1.200 83 T HN 0.615 nan 8.240 nan 0.000 0.560 84 Y N -0.576 119.740 120.300 0.027 0.000 2.632 84 Y HA 0.310 4.860 4.550 0.000 0.000 0.301 84 Y C 1.538 177.448 175.900 0.018 0.000 1.172 84 Y CA 0.145 58.258 58.100 0.023 0.000 1.328 84 Y CB -0.641 37.831 38.460 0.021 0.000 1.016 84 Y HN 0.587 nan 8.280 nan 0.000 0.529 85 Q N 0.906 120.507 119.800 -0.331 0.000 2.159 85 Q HA 0.205 4.545 4.340 0.000 0.000 0.217 85 Q C -0.161 175.776 176.000 -0.105 0.000 0.818 85 Q CA 0.255 55.916 55.803 -0.237 0.000 1.008 85 Q CB 0.925 29.420 28.738 -0.406 0.000 1.148 85 Q HN 0.544 nan 8.270 nan 0.000 0.491 86 T N -2.210 112.306 114.554 -0.062 0.000 2.907 86 T HA 0.385 4.735 4.350 0.000 0.000 0.290 86 T C -0.355 174.348 174.700 0.005 0.000 1.066 86 T CA -1.042 61.043 62.100 -0.025 0.000 1.012 86 T CB 1.798 70.653 68.868 -0.021 0.000 1.184 86 T HN 0.037 nan 8.240 nan 0.000 0.522 87 D N 0.210 120.618 120.400 0.012 0.000 2.377 87 D HA 0.378 5.018 4.640 0.000 0.000 0.245 87 D C 1.511 177.829 176.300 0.030 0.000 1.196 87 D CA -0.353 53.661 54.000 0.023 0.000 0.962 87 D CB 0.312 41.126 40.800 0.022 0.000 1.127 87 D HN 0.711 nan 8.370 nan 0.000 0.471 88 A N 0.654 123.494 122.820 0.035 0.000 2.186 88 A HA -0.241 4.079 4.320 0.000 0.000 0.219 88 A C 1.822 179.429 177.584 0.039 0.000 1.159 88 A CA 1.529 53.590 52.037 0.039 0.000 0.680 88 A CB -1.065 17.957 19.000 0.038 0.000 0.787 88 A HN 0.647 nan 8.150 nan 0.000 0.467 89 N N -0.935 117.786 118.700 0.035 0.000 2.446 89 N HA 0.250 4.990 4.740 0.000 0.000 0.179 89 N C 1.010 176.543 175.510 0.037 0.000 1.054 89 N CA 1.195 54.266 53.050 0.035 0.000 0.905 89 N CB -0.050 38.457 38.487 0.033 0.000 0.973 89 N HN 0.657 nan 8.380 nan 0.000 0.448 90 G N 0.018 108.838 108.800 0.033 0.000 2.749 90 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 90 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 90 G C -0.721 174.191 174.900 0.020 0.000 1.364 90 G CA -0.363 44.754 45.100 0.029 0.000 0.888 90 G HN 0.400 nan 8.290 nan 0.000 0.566 91 Q N 0.736 120.543 119.800 0.011 0.000 2.365 91 Q HA 0.540 4.880 4.340 0.000 0.000 0.269 91 Q C -2.167 173.837 176.000 0.007 0.000 1.061 91 Q CA -1.817 53.986 55.803 0.000 0.000 0.816 91 Q CB 2.853 31.578 28.738 -0.022 0.000 1.325 91 Q HN 0.569 nan 8.270 nan 0.000 0.446 92 P HA -0.037 nan 4.420 nan 0.000 0.268 92 P C -0.804 176.494 177.300 -0.002 0.000 1.204 92 P CA 0.096 63.204 63.100 0.014 0.000 0.768 92 P CB 0.685 32.391 31.700 0.010 0.000 0.842 93 V N 4.758 124.676 119.914 0.007 0.000 2.318 93 V HA 0.181 4.301 4.120 0.000 0.000 0.271 93 V C 1.035 177.112 176.094 -0.028 0.000 1.030 93 V CA 0.043 62.327 62.300 -0.028 0.000 0.844 93 V CB 0.084 31.896 31.823 -0.018 0.000 1.015 93 V HN 0.508 nan 8.190 nan 0.000 0.460 94 N N 2.883 121.542 118.700 -0.067 0.000 2.227 94 N HA 0.177 4.917 4.740 0.000 0.000 0.196 94 N C -0.152 175.295 175.510 -0.105 0.000 1.142 94 N CA -0.143 52.868 53.050 -0.064 0.000 0.887 94 N CB 0.653 39.111 38.487 -0.049 0.000 1.022 94 N HN 0.623 nan 8.380 nan 0.000 0.500 95 Q N 0.249 119.952 119.800 -0.162 0.000 2.359 95 Q HA 0.490 4.830 4.340 0.000 0.000 0.274 95 Q C -1.328 174.584 176.000 -0.146 0.000 1.074 95 Q CA -0.364 55.310 55.803 -0.215 0.000 0.810 95 Q CB 2.578 31.058 28.738 -0.429 0.000 1.342 95 Q HN -0.008 nan 8.270 nan 0.000 0.427 96 I N 2.191 122.708 120.570 -0.090 0.000 2.465 96 I HA 0.365 4.535 4.170 0.000 0.000 0.291 96 I C -1.014 175.092 176.117 -0.018 0.000 1.014 96 I CA -0.874 60.439 61.300 0.022 0.000 1.093 96 I CB 1.584 39.670 38.000 0.143 0.000 1.267 96 I HN 0.561 nan 8.210 nan 0.000 0.431 97 L N 8.010 129.240 121.223 0.012 0.000 2.275 97 L HA 0.517 4.857 4.340 0.000 0.000 0.288 97 L C -0.683 176.203 176.870 0.027 0.000 1.046 97 L CA -0.167 54.676 54.840 0.004 0.000 0.805 97 L CB 1.416 43.496 42.059 0.035 0.000 1.193 97 L HN 0.292 nan 8.230 nan 0.000 0.426 98 V N 5.725 125.664 119.914 0.042 0.000 2.378 98 V HA 0.557 4.677 4.120 0.000 0.000 0.288 98 V C -0.292 175.863 176.094 0.102 0.000 1.016 98 V CA -0.529 61.804 62.300 0.055 0.000 0.840 98 V CB 1.073 32.910 31.823 0.022 0.000 0.994 98 V HN 0.899 nan 8.190 nan 0.000 0.431 99 E N 3.847 124.118 120.200 0.118 0.000 2.416 99 E HA 0.861 5.211 4.350 0.000 0.000 0.273 99 E C -0.501 176.226 176.600 0.211 0.000 0.935 99 E CA -1.144 55.333 56.400 0.128 0.000 0.784 99 E CB 2.168 31.901 29.700 0.055 0.000 1.301 99 E HN 0.635 nan 8.360 nan 0.000 0.454 100 A N 1.016 123.949 122.820 0.188 0.000 2.483 100 A HA 0.491 4.811 4.320 0.000 0.000 0.238 100 A C 0.441 178.063 177.584 0.064 0.000 1.070 100 A CA 0.267 52.397 52.037 0.156 0.000 0.770 100 A CB 0.015 19.078 19.000 0.104 0.000 1.008 100 A HN 0.738 nan 8.150 nan 0.000 0.497 101 A N 1.764 124.578 122.820 -0.010 0.000 2.346 101 A HA 0.578 4.898 4.320 0.000 0.000 0.252 101 A C 0.579 178.150 177.584 -0.021 0.000 1.089 101 A CA 0.305 52.325 52.037 -0.028 0.000 0.797 101 A CB 0.013 18.961 19.000 -0.087 0.000 1.047 101 A HN 0.906 nan 8.150 nan 0.000 0.494 102 T N 1.004 115.551 114.554 -0.012 0.000 2.863 102 T HA 0.423 4.773 4.350 0.000 0.000 0.285 102 T C -1.269 173.426 174.700 -0.009 0.000 1.009 102 T CA -0.490 61.607 62.100 -0.005 0.000 0.989 102 T CB 1.207 70.081 68.868 0.009 0.000 1.004 102 T HN 0.558 nan 8.240 nan 0.000 0.455 103 D N 2.852 123.246 120.400 -0.009 0.000 2.456 103 D HA 0.271 4.911 4.640 0.000 0.000 0.219 103 D C 0.060 176.362 176.300 0.002 0.000 1.126 103 D CA -0.133 53.863 54.000 -0.008 0.000 0.890 103 D CB 0.555 41.348 40.800 -0.011 0.000 1.025 103 D HN 0.434 nan 8.370 nan 0.000 0.511 104 I N 1.949 122.523 120.570 0.006 0.000 2.436 104 I HA 0.068 4.238 4.170 0.000 0.000 0.289 104 I C 1.441 177.566 176.117 0.014 0.000 1.083 104 I CA -0.206 61.102 61.300 0.013 0.000 1.372 104 I CB 1.336 39.347 38.000 0.018 0.000 1.408 104 I HN 0.304 nan 8.210 nan 0.000 0.516 105 A N 6.776 129.605 122.820 0.016 0.000 1.862 105 A HA 0.115 4.435 4.320 0.000 0.000 0.211 105 A C 0.984 178.580 177.584 0.020 0.000 1.220 105 A CA 0.911 52.957 52.037 0.016 0.000 0.616 105 A CB 0.241 19.250 19.000 0.016 0.000 0.878 105 A HN 0.683 nan 8.150 nan 0.000 0.453 106 K N -0.219 120.197 120.400 0.026 0.000 2.512 106 K HA 0.449 4.769 4.320 0.000 0.000 0.263 106 K C -1.753 174.871 176.600 0.041 0.000 0.966 106 K CA -0.471 55.835 56.287 0.032 0.000 0.851 106 K CB 1.665 34.185 32.500 0.032 0.000 1.395 106 K HN 0.291 nan 8.250 nan 0.000 0.440 107 E N 3.062 123.290 120.200 0.047 0.000 2.158 107 E HA 0.364 4.714 4.350 0.000 0.000 0.271 107 E C -0.792 175.856 176.600 0.080 0.000 0.911 107 E CA -0.560 55.877 56.400 0.061 0.000 0.767 107 E CB 1.546 31.282 29.700 0.060 0.000 1.120 107 E HN 0.330 nan 8.360 nan 0.000 0.405 108 L N 2.053 123.336 121.223 0.099 0.000 2.260 108 L HA 0.592 4.932 4.340 0.000 0.000 0.265 108 L C -0.974 176.006 176.870 0.184 0.000 1.015 108 L CA -1.270 53.652 54.840 0.137 0.000 0.826 108 L CB 1.094 43.242 42.059 0.149 0.000 1.373 108 L HN 0.525 nan 8.230 nan 0.000 0.450 109 Y N 1.025 121.376 120.300 0.085 0.000 2.425 109 Y HA 0.693 5.243 4.550 0.000 0.000 0.344 109 Y C -1.516 174.458 175.900 0.123 0.000 0.969 109 Y CA -0.940 57.207 58.100 0.078 0.000 1.052 109 Y CB 1.842 40.330 38.460 0.046 0.000 1.215 109 Y HN 0.351 nan 8.280 nan 0.000 0.451 110 L N 5.536 126.364 121.223 -0.657 0.000 2.476 110 L HA 0.919 5.259 4.340 0.000 0.000 0.269 110 L C -0.949 175.554 176.870 -0.611 0.000 0.965 110 L CA -0.054 54.584 54.840 -0.335 0.000 0.845 110 L CB 1.834 43.817 42.059 -0.127 0.000 1.259 110 L HN 0.804 nan 8.230 nan 0.000 0.403 111 G N 2.695 111.302 108.800 -0.321 0.000 2.682 111 G HA2 0.946 4.906 3.960 0.000 0.000 0.290 111 G HA3 0.946 4.906 3.960 0.000 0.000 0.290 111 G C -2.055 172.651 174.900 -0.324 0.000 1.425 111 G CA -0.178 44.764 45.100 -0.264 0.000 0.807 111 G HN 1.045 nan 8.290 nan 0.000 0.482 112 A N -1.114 121.450 122.820 -0.426 0.000 2.594 112 A HA 0.971 5.291 4.320 0.000 0.000 0.295 112 A C -0.631 176.798 177.584 -0.258 0.000 1.071 112 A CA -0.064 51.535 52.037 -0.731 0.000 0.685 112 A CB 1.618 19.536 19.000 -1.803 0.000 1.285 112 A HN 2.317 nan 8.150 nan 0.000 0.405 113 V N -1.842 117.922 119.914 -0.251 0.000 3.226 113 V HA 0.823 4.943 4.120 0.000 0.000 0.304 113 V C -0.883 175.175 176.094 -0.059 0.000 1.336 113 V CA -0.901 61.397 62.300 -0.003 0.000 1.066 113 V CB 1.347 33.176 31.823 0.011 0.000 1.087 113 V HN 0.972 nan 8.190 nan 0.000 0.451 114 V N 2.295 122.262 119.914 0.090 0.000 2.368 114 V HA 0.314 4.434 4.120 0.000 0.000 0.266 114 V C 0.057 176.161 176.094 0.016 0.000 1.045 114 V CA 0.134 62.465 62.300 0.052 0.000 0.899 114 V CB 0.715 32.604 31.823 0.110 0.000 1.006 114 V HN 0.984 nan 8.190 nan 0.000 0.470 115 D N 5.339 125.734 120.400 -0.008 0.000 2.336 115 D HA 0.137 4.777 4.640 0.000 0.000 0.249 115 D C 1.235 177.539 176.300 0.007 0.000 1.213 115 D CA -0.311 53.687 54.000 -0.003 0.000 0.870 115 D CB 0.855 41.651 40.800 -0.007 0.000 1.076 115 D HN 0.403 nan 8.370 nan 0.000 0.483 116 R N 2.187 122.692 120.500 0.008 0.000 2.096 116 R HA -0.117 4.223 4.340 0.000 0.000 0.235 116 R C 1.988 178.294 176.300 0.009 0.000 1.127 116 R CA 0.689 56.794 56.100 0.009 0.000 0.968 116 R CB -0.360 29.944 30.300 0.006 0.000 0.861 116 R HN 0.375 nan 8.270 nan 0.000 0.440 117 S N 0.813 116.517 115.700 0.007 0.000 2.345 117 S HA -0.108 4.362 4.470 0.000 0.000 0.220 117 S C 1.908 176.514 174.600 0.011 0.000 1.031 117 S CA 1.826 60.031 58.200 0.007 0.000 0.996 117 S CB -0.042 63.162 63.200 0.006 0.000 0.882 117 S HN 0.466 nan 8.310 nan 0.000 0.445 118 S N 0.606 116.313 115.700 0.012 0.000 2.558 118 S HA 0.253 4.723 4.470 0.000 0.000 0.217 118 S C 0.526 175.136 174.600 0.017 0.000 0.975 118 S CA -0.050 58.160 58.200 0.016 0.000 0.912 118 S CB -0.361 62.849 63.200 0.018 0.000 0.776 118 S HN 0.617 nan 8.310 nan 0.000 0.526 119 R N 0.820 121.329 120.500 0.015 0.000 3.422 119 R HA -0.107 4.234 4.340 0.000 0.000 0.267 119 R C -0.833 175.479 176.300 0.020 0.000 1.074 119 R CA 0.451 56.562 56.100 0.019 0.000 0.718 119 R CB -1.466 28.845 30.300 0.020 0.000 1.157 119 R HN 0.312 nan 8.270 nan 0.000 0.440 120 R N -0.459 120.050 120.500 0.014 0.000 2.774 120 R HA 0.416 4.756 4.340 0.000 0.000 0.272 120 R C -0.437 175.850 176.300 -0.022 0.000 1.000 120 R CA -1.113 54.992 56.100 0.008 0.000 0.906 120 R CB 1.534 31.845 30.300 0.017 0.000 1.227 120 R HN -0.030 nan 8.270 nan 0.000 0.468 121 V N 2.191 122.071 119.914 -0.057 0.000 2.508 121 V HA 0.210 4.330 4.120 0.000 0.000 0.281 121 V C 0.086 176.100 176.094 -0.133 0.000 1.041 121 V CA -0.286 61.891 62.300 -0.206 0.000 1.016 121 V CB 1.264 32.874 31.823 -0.354 0.000 0.984 121 V HN 0.335 nan 8.190 nan 0.000 0.478 122 V N 6.278 126.087 119.914 -0.175 0.000 2.448 122 V HA 0.474 4.594 4.120 0.000 0.000 0.295 122 V C -0.463 175.560 176.094 -0.118 0.000 1.025 122 V CA -0.595 61.675 62.300 -0.051 0.000 0.859 122 V CB 1.605 33.416 31.823 -0.020 0.000 0.988 122 V HN 0.620 nan 8.190 nan 0.000 0.431 123 F N 5.873 125.824 119.950 0.003 0.000 2.404 123 F HA 0.696 5.223 4.527 0.000 0.000 0.339 123 F C 0.398 176.253 175.800 0.092 0.000 1.105 123 F CA -0.526 57.515 58.000 0.069 0.000 1.087 123 F CB 1.670 40.813 39.000 0.239 0.000 1.143 123 F HN 0.412 nan 8.300 nan 0.000 0.491 124 M N 3.050 122.774 119.600 0.207 0.000 2.457 124 M HA 0.910 5.390 4.480 0.000 0.000 0.300 124 M C -1.816 174.677 176.300 0.321 0.000 1.141 124 M CA -0.729 54.709 55.300 0.229 0.000 0.901 124 M CB 1.754 34.454 32.600 0.167 0.000 1.687 124 M HN 0.563 nan 8.290 nan 0.000 0.449 125 A N 1.888 124.888 122.820 0.301 0.000 2.454 125 A HA 0.888 5.208 4.320 0.000 0.000 0.302 125 A C -1.046 176.677 177.584 0.232 0.000 1.079 125 A CA -0.657 51.583 52.037 0.338 0.000 0.731 125 A CB 1.973 21.193 19.000 0.366 0.000 1.299 125 A HN 0.982 nan 8.150 nan 0.000 0.413 126 S N -0.826 115.020 115.700 0.243 0.000 2.550 126 S HA 0.531 5.001 4.470 0.000 0.000 0.270 126 S C 0.759 175.430 174.600 0.118 0.000 1.145 126 S CA 0.312 58.572 58.200 0.099 0.000 0.852 126 S CB 1.296 64.503 63.200 0.011 0.000 1.119 126 S HN 1.412 nan 8.310 nan 0.000 0.465 127 T N 0.230 114.817 114.554 0.056 0.000 3.085 127 T HA 0.155 4.505 4.350 0.000 0.000 0.263 127 T C 0.285 175.012 174.700 0.044 0.000 1.127 127 T CA 0.431 62.564 62.100 0.054 0.000 1.103 127 T CB -0.200 68.689 68.868 0.035 0.000 0.921 127 T HN 0.503 nan 8.240 nan 0.000 0.510 128 E N 2.462 122.676 120.200 0.023 0.000 2.515 128 E HA 0.339 4.689 4.350 0.000 0.000 0.315 128 E C 0.879 177.509 176.600 0.050 0.000 1.523 128 E CA -0.286 56.119 56.400 0.008 0.000 1.704 128 E CB -0.301 29.366 29.700 -0.053 0.000 1.395 128 E HN 0.628 nan 8.360 nan 0.000 0.490 129 G N -0.705 108.154 108.800 0.097 0.000 2.616 129 G HA2 0.357 4.317 3.960 0.000 0.000 0.268 129 G HA3 0.357 4.317 3.960 0.000 0.000 0.268 129 G C 0.984 175.942 174.900 0.098 0.000 1.213 129 G CA -0.038 45.147 45.100 0.142 0.000 0.926 129 G HN 0.371 nan 8.290 nan 0.000 0.523 130 G N -2.510 106.359 108.800 0.116 0.000 2.175 130 G HA2 -0.143 3.817 3.960 0.000 0.000 0.265 130 G HA3 -0.143 3.817 3.960 0.000 0.000 0.265 130 G C 0.164 175.105 174.900 0.068 0.000 0.979 130 G CA 0.684 45.836 45.100 0.087 0.000 0.663 130 G HN 1.248 nan 8.290 nan 0.000 0.533 131 V N -0.277 119.670 119.914 0.054 0.000 2.914 131 V HA 0.591 4.711 4.120 0.000 0.000 0.314 131 V C 0.366 176.459 176.094 -0.001 0.000 1.084 131 V CA -0.827 61.484 62.300 0.018 0.000 0.963 131 V CB 1.970 33.786 31.823 -0.011 0.000 1.025 131 V HN 0.391 nan 8.190 nan 0.000 0.432 132 E N 1.984 122.182 120.200 -0.003 0.000 2.491 132 E HA -0.029 4.321 4.350 0.000 0.000 0.250 132 E C 0.566 177.111 176.600 -0.092 0.000 1.061 132 E CA 0.399 56.792 56.400 -0.011 0.000 0.942 132 E CB 0.478 30.171 29.700 -0.011 0.000 0.957 132 E HN 0.546 nan 8.360 nan 0.000 0.480 133 I N 4.568 125.029 120.570 -0.181 0.000 2.493 133 I HA -0.177 3.993 4.170 0.000 0.000 0.254 133 I C 1.342 177.327 176.117 -0.219 0.000 1.160 133 I CA 1.215 62.318 61.300 -0.327 0.000 1.445 133 I CB 0.035 37.585 38.000 -0.750 0.000 1.086 133 I HN 0.680 nan 8.210 nan 0.000 0.433 134 E N -0.024 120.094 120.200 -0.137 0.000 2.204 134 E HA -0.289 4.061 4.350 0.000 0.000 0.195 134 E C 1.915 178.464 176.600 -0.084 0.000 0.990 134 E CA 0.948 57.292 56.400 -0.093 0.000 0.821 134 E CB -0.083 29.587 29.700 -0.051 0.000 0.750 134 E HN 0.278 nan 8.360 nan 0.000 0.477 135 K N 0.769 121.118 120.400 -0.086 0.000 2.076 135 K HA -0.051 4.269 4.320 0.000 0.000 0.204 135 K C 1.917 178.467 176.600 -0.083 0.000 1.051 135 K CA 0.563 56.806 56.287 -0.072 0.000 0.949 135 K CB -0.142 32.319 32.500 -0.064 0.000 0.726 135 K HN -0.067 nan 8.250 nan 0.000 0.443 136 V N 1.190 121.037 119.914 -0.113 0.000 2.469 136 V HA -0.260 3.860 4.120 0.000 0.000 0.251 136 V C 2.288 178.307 176.094 -0.125 0.000 1.064 136 V CA 1.969 64.194 62.300 -0.126 0.000 1.066 136 V CB -0.954 30.770 31.823 -0.166 0.000 0.667 136 V HN 0.425 nan 8.190 nan 0.000 0.461 137 A N -0.822 121.924 122.820 -0.123 0.000 1.898 137 A HA -0.169 4.151 4.320 0.000 0.000 0.216 137 A C 2.264 179.812 177.584 -0.060 0.000 1.181 137 A CA 1.525 53.504 52.037 -0.097 0.000 0.620 137 A CB -0.336 18.609 19.000 -0.092 0.000 0.819 137 A HN 0.508 nan 8.150 nan 0.000 0.442 138 E N -0.065 120.103 120.200 -0.053 0.000 1.998 138 E HA -0.171 4.179 4.350 0.000 0.000 0.195 138 E C 1.984 178.572 176.600 -0.020 0.000 0.994 138 E CA 1.431 57.812 56.400 -0.033 0.000 0.835 138 E CB -0.450 29.230 29.700 -0.033 0.000 0.786 138 E HN 0.640 nan 8.360 nan 0.000 0.467 139 E N -0.045 120.141 120.200 -0.024 0.000 2.012 139 E HA -0.148 4.202 4.350 0.000 0.000 0.211 139 E C 1.049 177.660 176.600 0.019 0.000 1.029 139 E CA 2.119 58.515 56.400 -0.007 0.000 0.867 139 E CB -0.161 29.529 29.700 -0.015 0.000 0.790 139 E HN 0.260 nan 8.360 nan 0.000 0.482 140 T N -1.534 113.015 114.554 -0.008 0.000 3.375 140 T HA 0.278 4.628 4.350 0.000 0.000 0.363 140 T C -2.218 172.402 174.700 -0.134 0.000 1.837 140 T CA -1.563 60.532 62.100 -0.009 0.000 1.445 140 T CB 1.145 69.954 68.868 -0.098 0.000 1.089 140 T HN 0.019 nan 8.240 nan 0.000 0.722 141 P HA -0.155 nan 4.420 nan 0.000 0.228 141 P C 1.221 178.485 177.300 -0.060 0.000 1.151 141 P CA 0.933 64.004 63.100 -0.048 0.000 0.770 141 P CB -0.136 31.568 31.700 0.008 0.000 0.786 142 H N -0.988 118.045 119.070 -0.062 0.000 2.548 142 H HA 0.160 4.716 4.556 0.000 0.000 0.268 142 H C 1.498 176.761 175.328 -0.108 0.000 0.975 142 H CA 0.143 56.163 56.048 -0.046 0.000 1.195 142 H CB -0.892 28.866 29.762 -0.005 0.000 1.397 142 H HN 0.188 nan 8.280 nan 0.000 0.572 143 L N 1.029 121.871 121.223 -0.635 0.000 2.611 143 L HA 0.287 4.627 4.340 0.000 0.000 0.229 143 L C 0.255 176.792 176.870 -0.555 0.000 1.137 143 L CA 0.072 54.588 54.840 -0.540 0.000 0.901 143 L CB 0.238 41.995 42.059 -0.503 0.000 1.098 143 L HN 0.098 nan 8.230 nan 0.000 0.456 144 I N -0.306 119.943 120.570 -0.535 0.000 2.378 144 I HA 0.285 4.455 4.170 0.000 0.000 0.291 144 I C -0.454 175.363 176.117 -0.500 0.000 0.992 144 I CA -0.563 60.483 61.300 -0.425 0.000 1.154 144 I CB 1.200 39.074 38.000 -0.211 0.000 1.315 144 I HN 0.030 nan 8.210 nan 0.000 0.448 145 H N 5.695 124.779 119.070 0.023 0.000 2.524 145 H HA 0.603 5.159 4.556 0.000 0.000 0.353 145 H C -0.854 174.503 175.328 0.049 0.000 1.136 145 H CA -0.850 55.212 56.048 0.023 0.000 1.193 145 H CB 2.136 31.897 29.762 -0.001 0.000 1.558 145 H HN 0.448 nan 8.280 nan 0.000 0.515 146 K N 1.008 121.502 120.400 0.158 0.000 2.443 146 K HA 0.625 4.945 4.320 0.000 0.000 0.251 146 K C -0.940 175.714 176.600 0.090 0.000 0.972 146 K CA -1.088 55.270 56.287 0.119 0.000 0.833 146 K CB 3.224 35.775 32.500 0.084 0.000 1.317 146 K HN 0.399 nan 8.250 nan 0.000 0.441 147 V N -2.244 117.728 119.914 0.097 0.000 2.851 147 V HA 0.826 4.946 4.120 0.000 0.000 0.307 147 V C -1.220 174.942 176.094 0.113 0.000 1.129 147 V CA -1.025 61.311 62.300 0.061 0.000 0.932 147 V CB 1.545 33.329 31.823 -0.065 0.000 1.024 147 V HN 0.871 nan 8.190 nan 0.000 0.426 148 A N 5.056 127.928 122.820 0.086 0.000 2.292 148 A HA 0.835 5.155 4.320 0.000 0.000 0.319 148 A C -0.206 177.433 177.584 0.091 0.000 1.206 148 A CA -0.810 51.278 52.037 0.086 0.000 0.835 148 A CB 0.825 19.860 19.000 0.058 0.000 1.164 148 A HN 1.071 nan 8.150 nan 0.000 0.505 149 L N 2.299 123.580 121.223 0.096 0.000 2.455 149 L HA 0.084 4.424 4.340 0.000 0.000 0.272 149 L C 0.248 177.150 176.870 0.053 0.000 1.174 149 L CA -0.296 54.587 54.840 0.073 0.000 0.869 149 L CB 0.391 42.475 42.059 0.041 0.000 1.130 149 L HN 0.690 nan 8.230 nan 0.000 0.474 150 D N 6.443 126.877 120.400 0.057 0.000 2.343 150 D HA 0.092 4.732 4.640 0.000 0.000 0.255 150 D C -1.476 174.850 176.300 0.045 0.000 1.187 150 D CA -1.800 52.235 54.000 0.058 0.000 0.875 150 D CB 1.586 42.432 40.800 0.076 0.000 1.136 150 D HN 0.285 nan 8.370 nan 0.000 0.469 151 P HA -0.081 nan 4.420 nan 0.000 0.239 151 P C 1.226 178.547 177.300 0.035 0.000 1.184 151 P CA 0.169 63.291 63.100 0.036 0.000 0.760 151 P CB 0.388 32.110 31.700 0.036 0.000 0.884 152 L N 0.313 121.558 121.223 0.038 0.000 2.416 152 L HA 0.127 4.467 4.340 0.000 0.000 0.216 152 L C 1.833 178.725 176.870 0.036 0.000 1.098 152 L CA 1.861 56.722 54.840 0.035 0.000 0.840 152 L CB -0.776 41.304 42.059 0.035 0.000 0.981 152 L HN -0.019 nan 8.230 nan 0.000 0.462 153 T N -3.955 110.624 114.554 0.042 0.000 2.955 153 T HA 0.574 4.924 4.350 0.000 0.000 0.251 153 T C 0.924 175.645 174.700 0.034 0.000 1.002 153 T CA 0.262 62.389 62.100 0.045 0.000 0.970 153 T CB 0.050 68.958 68.868 0.067 0.000 1.091 153 T HN 0.686 nan 8.240 nan 0.000 0.495 154 G N 2.578 111.393 108.800 0.025 0.000 2.707 154 G HA2 0.065 4.025 3.960 0.000 0.000 0.686 154 G HA3 0.065 4.025 3.960 0.000 0.000 0.686 154 G C -3.064 171.829 174.900 -0.012 0.000 1.315 154 G CA -0.625 44.476 45.100 0.002 0.000 0.832 154 G HN 0.441 nan 8.290 nan 0.000 0.573 155 P HA 0.383 nan 4.420 nan 0.000 0.268 155 P C -0.358 176.926 177.300 -0.025 0.000 1.205 155 P CA 0.039 63.089 63.100 -0.084 0.000 0.771 155 P CB 0.750 32.229 31.700 -0.370 0.000 0.858 156 M N 3.893 123.497 119.600 0.007 0.000 2.436 156 M HA 0.299 4.779 4.480 0.000 0.000 0.331 156 M C -1.730 174.543 176.300 -0.045 0.000 1.135 156 M CA -2.923 52.368 55.300 -0.016 0.000 0.987 156 M CB 1.213 33.820 32.600 0.011 0.000 1.687 156 M HN 0.091 nan 8.290 nan 0.000 0.445 157 P HA -0.187 nan 4.420 nan 0.000 0.216 157 P C 1.347 178.634 177.300 -0.022 0.000 1.150 157 P CA 1.637 64.764 63.100 0.045 0.000 0.843 157 P CB -0.330 31.413 31.700 0.071 0.000 0.787 158 Y N 0.071 120.382 120.300 0.018 0.000 2.256 158 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 158 Y C 1.983 177.834 175.900 -0.082 0.000 1.155 158 Y CA 1.112 59.209 58.100 -0.006 0.000 1.203 158 Y CB -1.818 36.650 38.460 0.014 0.000 0.980 158 Y HN 0.015 nan 8.280 nan 0.000 0.530 159 Q N 0.555 119.778 119.800 -0.961 0.000 2.124 159 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 159 Q C 2.529 177.992 176.000 -0.895 0.000 0.977 159 Q CA 1.333 56.599 55.803 -0.896 0.000 0.850 159 Q CB -0.460 27.747 28.738 -0.885 0.000 0.901 159 Q HN 0.738 nan 8.270 nan 0.000 0.429 160 G N 0.606 108.908 108.800 -0.830 0.000 2.408 160 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 160 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 160 G C 1.414 176.165 174.900 -0.247 0.000 1.156 160 G CA 0.028 44.779 45.100 -0.581 0.000 0.793 160 G HN 0.141 nan 8.290 nan 0.000 0.535 161 R N 0.135 120.495 120.500 -0.235 0.000 2.075 161 R HA -0.014 4.326 4.340 0.000 0.000 0.232 161 R C 2.397 178.512 176.300 -0.308 0.000 1.126 161 R CA 1.231 57.122 56.100 -0.348 0.000 0.963 161 R CB -0.300 29.935 30.300 -0.108 0.000 0.858 161 R HN 0.496 nan 8.270 nan 0.000 0.435 162 E N 1.045 121.187 120.200 -0.097 0.000 2.049 162 E HA -0.231 4.119 4.350 0.000 0.000 0.198 162 E C 1.968 178.466 176.600 -0.170 0.000 1.007 162 E CA 1.364 57.753 56.400 -0.019 0.000 0.809 162 E CB -0.059 29.634 29.700 -0.012 0.000 0.749 162 E HN 0.261 nan 8.360 nan 0.000 0.450 163 L N 0.230 121.285 121.223 -0.280 0.000 2.046 163 L HA -0.154 4.186 4.340 0.000 0.000 0.208 163 L C 2.707 179.192 176.870 -0.642 0.000 1.077 163 L CA 0.985 55.623 54.840 -0.336 0.000 0.747 163 L CB -0.501 41.458 42.059 -0.166 0.000 0.896 163 L HN 0.228 nan 8.230 nan 0.000 0.432 164 A N 0.084 122.386 122.820 -0.864 0.000 1.902 164 A HA -0.204 4.116 4.320 0.000 0.000 0.217 164 A C 2.002 179.248 177.584 -0.563 0.000 1.181 164 A CA 1.576 53.018 52.037 -0.992 0.000 0.623 164 A CB -0.736 17.775 19.000 -0.815 0.000 0.818 164 A HN 0.293 nan 8.150 nan 0.000 0.443 165 F N 0.322 120.101 119.950 -0.284 0.000 2.186 165 F HA -0.052 4.475 4.527 0.000 0.000 0.299 165 F C 2.250 177.907 175.800 -0.239 0.000 1.090 165 F CA 1.349 59.225 58.000 -0.206 0.000 1.307 165 F CB -0.396 38.514 39.000 -0.151 0.000 1.019 165 F HN 0.142 nan 8.300 nan 0.000 0.489 166 K N 0.126 120.424 120.400 -0.170 0.000 2.209 166 K HA -0.085 4.235 4.320 0.000 0.000 0.204 166 K C 1.778 178.228 176.600 -0.249 0.000 1.048 166 K CA 0.967 57.025 56.287 -0.382 0.000 0.940 166 K CB -0.406 31.558 32.500 -0.894 0.000 0.729 166 K HN 0.309 nan 8.250 nan 0.000 0.451 167 L N -0.033 121.067 121.223 -0.205 0.000 2.599 167 L HA 0.067 4.407 4.340 0.000 0.000 0.230 167 L C 0.988 177.816 176.870 -0.071 0.000 1.141 167 L CA 0.250 55.028 54.840 -0.103 0.000 0.877 167 L CB -0.054 41.881 42.059 -0.207 0.000 1.009 167 L HN 0.363 nan 8.230 nan 0.000 0.447 168 G N 0.553 109.316 108.800 -0.061 0.000 2.160 168 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 168 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 168 G C 0.219 175.113 174.900 -0.010 0.000 1.008 168 G CA -0.125 44.969 45.100 -0.009 0.000 0.724 168 G HN 0.237 nan 8.290 nan 0.000 0.514 169 L N 0.263 121.447 121.223 -0.065 0.000 2.417 169 L HA 0.585 4.925 4.340 0.000 0.000 0.268 169 L C 0.831 177.700 176.870 -0.002 0.000 1.158 169 L CA -0.085 54.716 54.840 -0.065 0.000 0.819 169 L CB 0.708 42.670 42.059 -0.162 0.000 1.112 169 L HN 0.578 nan 8.230 nan 0.000 0.458 170 E N 1.020 121.229 120.200 0.016 0.000 2.390 170 E HA 0.650 5.000 4.350 0.000 0.000 0.277 170 E C 0.002 176.627 176.600 0.041 0.000 0.939 170 E CA -0.511 55.923 56.400 0.057 0.000 0.769 170 E CB 1.925 31.666 29.700 0.069 0.000 1.251 170 E HN 0.670 nan 8.360 nan 0.000 0.450 171 G N 2.825 111.660 108.800 0.059 0.000 2.531 171 G HA2 -0.469 3.491 3.960 0.000 0.000 0.274 171 G HA3 -0.469 3.491 3.960 0.000 0.000 0.274 171 G C 0.770 175.687 174.900 0.027 0.000 1.159 171 G CA 0.714 45.839 45.100 0.042 0.000 0.969 171 G HN 0.856 nan 8.290 nan 0.000 0.554 172 K N 0.720 121.133 120.400 0.021 0.000 2.209 172 K HA 0.193 4.513 4.320 0.000 0.000 0.204 172 K C 2.573 179.182 176.600 0.015 0.000 1.048 172 K CA 1.833 58.130 56.287 0.017 0.000 0.940 172 K CB -0.216 32.293 32.500 0.015 0.000 0.729 172 K HN 0.470 nan 8.250 nan 0.000 0.451 173 L N 1.305 122.537 121.223 0.016 0.000 2.131 173 L HA -0.140 4.200 4.340 0.000 0.000 0.210 173 L C 2.405 179.286 176.870 0.019 0.000 1.092 173 L CA 0.632 55.486 54.840 0.025 0.000 0.759 173 L CB -0.362 41.711 42.059 0.023 0.000 0.903 173 L HN 0.065 nan 8.230 nan 0.000 0.435 174 V N -0.555 119.337 119.914 -0.036 0.000 2.343 174 V HA -0.301 3.819 4.120 0.000 0.000 0.247 174 V C 2.415 178.475 176.094 -0.057 0.000 1.051 174 V CA 1.634 63.855 62.300 -0.131 0.000 1.036 174 V CB -0.376 31.305 31.823 -0.236 0.000 0.654 174 V HN 0.424 nan 8.190 nan 0.000 0.451 175 Q N -0.520 119.268 119.800 -0.019 0.000 2.119 175 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 175 Q C 2.287 178.296 176.000 0.014 0.000 0.972 175 Q CA 1.468 57.271 55.803 -0.000 0.000 0.847 175 Q CB -0.258 28.484 28.738 0.006 0.000 0.903 175 Q HN 0.668 nan 8.270 nan 0.000 0.433 176 Q N -0.971 118.843 119.800 0.024 0.000 2.046 176 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 176 Q C 1.793 177.799 176.000 0.010 0.000 0.975 176 Q CA 1.208 57.017 55.803 0.011 0.000 0.836 176 Q CB -0.231 28.517 28.738 0.016 0.000 0.896 176 Q HN 0.347 nan 8.270 nan 0.000 0.428 177 F N 1.543 121.446 119.950 -0.078 0.000 2.095 177 F HA -0.248 4.279 4.527 0.000 0.000 0.298 177 F C 2.230 177.992 175.800 -0.063 0.000 1.104 177 F CA 1.821 59.773 58.000 -0.081 0.000 1.232 177 F CB -0.362 38.569 39.000 -0.115 0.000 0.987 177 F HN -0.025 nan 8.300 nan 0.000 0.475 178 T N 0.036 114.685 114.554 0.158 0.000 2.759 178 T HA -0.255 4.095 4.350 0.000 0.000 0.269 178 T C 1.948 176.659 174.700 0.018 0.000 1.042 178 T CA 1.718 63.880 62.100 0.102 0.000 1.140 178 T CB -0.330 68.565 68.868 0.045 0.000 0.864 178 T HN 0.236 nan 8.240 nan 0.000 0.455 179 K N 0.717 121.097 120.400 -0.033 0.000 2.057 179 K HA -0.003 4.317 4.320 0.000 0.000 0.207 179 K C 2.155 178.670 176.600 -0.143 0.000 1.049 179 K CA 1.213 57.459 56.287 -0.068 0.000 0.931 179 K CB -0.276 32.193 32.500 -0.052 0.000 0.714 179 K HN 0.306 nan 8.250 nan 0.000 0.440 180 I N 0.379 120.820 120.570 -0.214 0.000 2.315 180 I HA -0.213 3.957 4.170 0.000 0.000 0.248 180 I C 2.113 178.011 176.117 -0.365 0.000 1.117 180 I CA 0.722 61.837 61.300 -0.309 0.000 1.404 180 I CB -0.254 37.512 38.000 -0.390 0.000 1.071 180 I HN 0.183 nan 8.210 nan 0.000 0.419 181 F N 1.553 121.188 119.950 -0.526 0.000 2.102 181 F HA -0.242 4.285 4.527 0.000 0.000 0.298 181 F C 2.426 177.916 175.800 -0.517 0.000 1.105 181 F CA 1.686 59.340 58.000 -0.576 0.000 1.239 181 F CB -0.204 38.505 39.000 -0.485 0.000 0.991 181 F HN -0.089 nan 8.300 nan 0.000 0.474 182 M N 0.427 119.689 119.600 -0.563 0.000 2.175 182 M HA -0.036 4.444 4.480 0.000 0.000 0.264 182 M C 2.508 178.557 176.300 -0.420 0.000 1.063 182 M CA 1.446 56.413 55.300 -0.554 0.000 1.119 182 M CB -2.150 30.319 32.600 -0.217 0.000 1.377 182 M HN 0.353 nan 8.290 nan 0.000 0.415 183 G N -0.059 108.564 108.800 -0.296 0.000 2.394 183 G HA2 -0.079 3.881 3.960 0.000 0.000 0.215 183 G HA3 -0.079 3.881 3.960 0.000 0.000 0.215 183 G C 1.679 176.433 174.900 -0.243 0.000 1.165 183 G CA 0.132 45.132 45.100 -0.168 0.000 0.784 183 G HN 0.362 nan 8.290 nan 0.000 0.535 184 L N 0.674 121.721 121.223 -0.293 0.000 2.141 184 L HA -0.025 4.315 4.340 0.000 0.000 0.209 184 L C 3.328 180.172 176.870 -0.043 0.000 1.094 184 L CA 0.911 55.654 54.840 -0.163 0.000 0.763 184 L CB -0.283 41.734 42.059 -0.071 0.000 0.908 184 L HN 0.317 nan 8.230 nan 0.000 0.437 185 A N -0.713 121.880 122.820 -0.377 0.000 1.968 185 A HA -0.142 4.179 4.320 0.000 0.000 0.217 185 A C 2.328 179.828 177.584 -0.140 0.000 1.169 185 A CA 1.983 53.806 52.037 -0.356 0.000 0.638 185 A CB -0.617 17.731 19.000 -1.088 0.000 0.812 185 A HN 0.341 nan 8.150 nan 0.000 0.446 186 T N 0.208 114.647 114.554 -0.192 0.000 2.812 186 T HA 0.004 4.354 4.350 0.000 0.000 0.264 186 T C 1.755 176.380 174.700 -0.125 0.000 1.042 186 T CA 1.306 63.354 62.100 -0.087 0.000 1.140 186 T CB -0.339 68.527 68.868 -0.004 0.000 0.870 186 T HN 0.426 nan 8.240 nan 0.000 0.445 187 I N 0.372 120.725 120.570 -0.362 0.000 2.286 187 I HA -0.115 4.055 4.170 0.000 0.000 0.248 187 I C 2.072 178.084 176.117 -0.175 0.000 1.115 187 I CA 1.148 62.127 61.300 -0.535 0.000 1.392 187 I CB -0.371 37.248 38.000 -0.633 0.000 1.065 187 I HN 0.134 nan 8.210 nan 0.000 0.418 188 F N 1.446 121.303 119.950 -0.155 0.000 2.126 188 F HA -0.213 4.314 4.527 0.000 0.000 0.299 188 F C 2.162 177.918 175.800 -0.072 0.000 1.096 188 F CA 1.736 59.685 58.000 -0.085 0.000 1.255 188 F CB -0.132 38.865 39.000 -0.005 0.000 0.997 188 F HN -0.111 nan 8.300 nan 0.000 0.479 189 L N -0.634 120.717 121.223 0.213 0.000 2.102 189 L HA -0.109 4.231 4.340 0.000 0.000 0.202 189 L C 2.319 179.210 176.870 0.034 0.000 1.076 189 L CA 1.277 56.198 54.840 0.136 0.000 0.761 189 L CB -0.805 41.313 42.059 0.099 0.000 0.921 189 L HN 0.055 nan 8.230 nan 0.000 0.444 190 E N 0.122 120.334 120.200 0.019 0.000 2.110 190 E HA -0.148 4.202 4.350 0.000 0.000 0.193 190 E C 1.642 178.224 176.600 -0.031 0.000 0.988 190 E CA 0.739 57.150 56.400 0.018 0.000 0.804 190 E CB 0.101 29.859 29.700 0.097 0.000 0.745 190 E HN 0.266 nan 8.360 nan 0.000 0.458 191 R N 0.943 121.393 120.500 -0.083 0.000 2.359 191 R HA 0.072 4.412 4.340 0.000 0.000 0.231 191 R C -0.450 175.732 176.300 -0.196 0.000 0.913 191 R CA -0.075 55.947 56.100 -0.130 0.000 1.075 191 R CB -0.502 29.710 30.300 -0.146 0.000 1.087 191 R HN 0.094 nan 8.270 nan 0.000 0.515 192 D N 1.532 121.817 120.400 -0.191 0.000 2.812 192 D HA -0.191 4.449 4.640 0.000 0.000 0.237 192 D C -0.392 175.696 176.300 -0.354 0.000 1.162 192 D CA 0.759 54.626 54.000 -0.222 0.000 0.740 192 D CB -0.615 40.071 40.800 -0.191 0.000 1.000 192 D HN 0.207 nan 8.370 nan 0.000 0.416 193 L N -0.344 120.500 121.223 -0.633 0.000 2.439 193 L HA 0.466 4.806 4.340 0.000 0.000 0.259 193 L C 1.627 177.939 176.870 -0.932 0.000 1.129 193 L CA -0.161 54.178 54.840 -0.834 0.000 0.803 193 L CB 1.158 42.569 42.059 -1.080 0.000 1.161 193 L HN 0.190 nan 8.230 nan 0.000 0.462 194 A N 1.899 124.382 122.820 -0.563 0.000 2.127 194 A HA 0.395 4.715 4.320 0.000 0.000 0.204 194 A C 0.030 177.551 177.584 -0.105 0.000 1.243 194 A CA 0.224 52.120 52.037 -0.236 0.000 0.887 194 A CB 0.596 19.512 19.000 -0.140 0.000 0.933 194 A HN 0.521 nan 8.150 nan 0.000 0.479 195 L N -1.015 120.083 121.223 -0.209 0.000 2.545 195 L HA 0.721 5.061 4.340 0.000 0.000 0.258 195 L C -2.105 174.748 176.870 -0.028 0.000 0.942 195 L CA -0.428 54.407 54.840 -0.009 0.000 0.855 195 L CB 1.774 43.820 42.059 -0.022 0.000 1.374 195 L HN 0.111 nan 8.230 nan 0.000 0.411 196 I N 3.630 124.232 120.570 0.055 0.000 2.582 196 I HA 0.839 5.009 4.170 0.000 0.000 0.292 196 I C -0.770 175.334 176.117 -0.021 0.000 1.066 196 I CA -0.683 60.633 61.300 0.027 0.000 1.053 196 I CB 2.240 40.274 38.000 0.057 0.000 1.241 196 I HN 0.812 nan 8.210 nan 0.000 0.421 197 A N 7.240 130.052 122.820 -0.013 0.000 2.547 197 A HA 0.618 4.938 4.320 0.000 0.000 0.279 197 A C -1.158 176.376 177.584 -0.084 0.000 1.088 197 A CA -0.362 51.630 52.037 -0.074 0.000 0.796 197 A CB 0.657 19.698 19.000 0.068 0.000 1.308 197 A HN 0.438 nan 8.150 nan 0.000 0.415 198 I N 2.966 123.385 120.570 -0.251 0.000 2.307 198 I HA 0.338 4.508 4.170 0.000 0.000 0.287 198 I C -0.135 175.865 176.117 -0.195 0.000 1.054 198 I CA -0.369 60.834 61.300 -0.161 0.000 1.218 198 I CB 0.384 38.252 38.000 -0.219 0.000 1.398 198 I HN 0.607 nan 8.210 nan 0.000 0.475 199 N N 9.059 127.754 118.700 -0.008 0.000 2.581 199 N HA 0.432 5.172 4.740 0.000 0.000 0.279 199 N C -2.979 172.596 175.510 0.109 0.000 1.124 199 N CA -1.171 51.956 53.050 0.127 0.000 0.833 199 N CB 2.593 41.272 38.487 0.320 0.000 1.338 199 N HN 0.212 nan 8.380 nan 0.000 0.533 200 P HA 0.299 nan 4.420 nan 0.000 0.296 200 P C -0.951 176.372 177.300 0.037 0.000 1.301 200 P CA -0.786 62.362 63.100 0.080 0.000 0.862 200 P CB 1.838 33.586 31.700 0.080 0.000 1.046 201 L N 4.391 125.628 121.223 0.024 0.000 2.283 201 L HA 0.287 4.627 4.340 0.000 0.000 0.287 201 L C -0.761 176.133 176.870 0.039 0.000 1.073 201 L CA -0.380 54.458 54.840 -0.002 0.000 0.822 201 L CB 0.373 42.426 42.059 -0.010 0.000 1.186 201 L HN 0.068 nan 8.230 nan 0.000 0.436 202 V N 6.927 126.858 119.914 0.028 0.000 2.472 202 V HA 0.416 4.537 4.120 0.000 0.000 0.290 202 V C 0.374 176.488 176.094 0.034 0.000 1.037 202 V CA -0.528 61.793 62.300 0.035 0.000 0.908 202 V CB 1.723 33.564 31.823 0.029 0.000 0.985 202 V HN 0.608 nan 8.190 nan 0.000 0.454 203 I N 4.658 125.251 120.570 0.039 0.000 2.331 203 I HA 0.327 4.497 4.170 0.000 0.000 0.292 203 I C 0.747 176.879 176.117 0.024 0.000 0.998 203 I CA -0.191 61.129 61.300 0.034 0.000 1.267 203 I CB 1.794 39.816 38.000 0.036 0.000 1.386 203 I HN 0.715 nan 8.210 nan 0.000 0.476 204 T N 2.539 117.104 114.554 0.019 0.000 2.918 204 T HA 0.293 4.643 4.350 0.000 0.000 0.283 204 T C 1.097 175.803 174.700 0.011 0.000 1.001 204 T CA -0.868 61.240 62.100 0.014 0.000 1.041 204 T CB 1.707 70.581 68.868 0.010 0.000 1.028 204 T HN 0.433 nan 8.240 nan 0.000 0.511 205 K N 1.090 121.494 120.400 0.007 0.000 2.074 205 K HA -0.161 4.159 4.320 0.000 0.000 0.209 205 K C 2.005 178.608 176.600 0.005 0.000 1.048 205 K CA 1.632 57.922 56.287 0.005 0.000 0.926 205 K CB -0.423 32.077 32.500 0.001 0.000 0.713 205 K HN 0.654 nan 8.250 nan 0.000 0.444 206 Q N -0.612 119.190 119.800 0.005 0.000 2.515 206 Q HA 0.083 4.423 4.340 0.000 0.000 0.212 206 Q C 0.755 176.760 176.000 0.008 0.000 0.970 206 Q CA 0.756 56.562 55.803 0.005 0.000 0.941 206 Q CB 0.057 28.797 28.738 0.004 0.000 0.998 206 Q HN 0.510 nan 8.270 nan 0.000 0.518 207 G N 0.158 108.964 108.800 0.010 0.000 2.171 207 G HA2 -0.192 3.768 3.960 0.000 0.000 0.238 207 G HA3 -0.192 3.768 3.960 0.000 0.000 0.238 207 G C -0.756 174.153 174.900 0.014 0.000 1.039 207 G CA 0.076 45.184 45.100 0.013 0.000 0.759 207 G HN 0.293 nan 8.290 nan 0.000 0.501 208 D N -0.630 119.779 120.400 0.014 0.000 2.490 208 D HA 0.551 5.191 4.640 0.000 0.000 0.232 208 D C 0.484 176.793 176.300 0.015 0.000 1.053 208 D CA -0.619 53.389 54.000 0.013 0.000 0.914 208 D CB 1.679 42.483 40.800 0.008 0.000 1.431 208 D HN 0.127 nan 8.370 nan 0.000 0.483 209 L N 1.319 122.550 121.223 0.014 0.000 2.371 209 L HA 0.529 4.869 4.340 0.000 0.000 0.272 209 L C 0.121 176.983 176.870 -0.013 0.000 1.124 209 L CA -0.315 54.531 54.840 0.009 0.000 0.816 209 L CB 0.984 43.050 42.059 0.011 0.000 1.129 209 L HN 0.238 nan 8.230 nan 0.000 0.448 210 I N 1.390 121.951 120.570 -0.015 0.000 2.722 210 I HA 0.244 4.414 4.170 0.000 0.000 0.292 210 I C -1.036 175.068 176.117 -0.023 0.000 1.267 210 I CA -0.487 60.802 61.300 -0.018 0.000 1.036 210 I CB 1.958 39.960 38.000 0.003 0.000 1.281 210 I HN 0.577 nan 8.210 nan 0.000 0.423 211 C N 7.219 126.501 119.300 -0.030 0.000 2.383 211 C HA 0.187 4.647 4.460 0.000 0.000 0.350 211 C C 1.473 176.497 174.990 0.057 0.000 1.173 211 C CA -0.449 58.562 59.018 -0.013 0.000 1.645 211 C CB -0.420 27.284 27.740 -0.060 0.000 2.221 211 C HN 0.722 nan 8.230 nan 0.000 0.528 212 L N 2.033 123.283 121.223 0.046 0.000 2.179 212 L HA 0.142 4.482 4.340 0.000 0.000 0.208 212 L C 0.809 177.722 176.870 0.072 0.000 1.096 212 L CA 2.015 56.888 54.840 0.055 0.000 0.779 212 L CB -0.182 41.904 42.059 0.045 0.000 0.922 212 L HN 0.664 nan 8.230 nan 0.000 0.443 213 D N -2.078 118.372 120.400 0.085 0.000 2.552 213 D HA 0.605 5.245 4.640 0.000 0.000 0.239 213 D C -0.955 175.430 176.300 0.141 0.000 1.139 213 D CA 0.006 54.063 54.000 0.094 0.000 0.914 213 D CB 2.279 43.124 40.800 0.076 0.000 1.461 213 D HN 0.001 nan 8.370 nan 0.000 0.462 214 G N 0.962 109.838 108.800 0.127 0.000 2.734 214 G HA2 0.462 4.422 3.960 0.000 0.000 0.293 214 G HA3 0.462 4.422 3.960 0.000 0.000 0.293 214 G C -1.489 173.431 174.900 0.033 0.000 1.422 214 G CA -0.633 44.573 45.100 0.177 0.000 1.177 214 G HN 0.323 nan 8.290 nan 0.000 0.565 215 K N 3.130 123.552 120.400 0.037 0.000 2.450 215 K HA 0.633 4.953 4.320 0.000 0.000 0.257 215 K C -0.856 175.708 176.600 -0.059 0.000 0.953 215 K CA -0.700 55.566 56.287 -0.035 0.000 0.844 215 K CB 1.067 33.563 32.500 -0.008 0.000 1.103 215 K HN 0.376 nan 8.250 nan 0.000 0.429 216 L N 3.015 124.149 121.223 -0.148 0.000 2.346 216 L HA 0.597 4.937 4.340 0.000 0.000 0.276 216 L C 0.229 176.968 176.870 -0.218 0.000 1.006 216 L CA -1.117 53.621 54.840 -0.170 0.000 0.817 216 L CB 2.089 44.017 42.059 -0.220 0.000 1.272 216 L HN 0.800 nan 8.230 nan 0.000 0.421 217 G N 1.560 110.235 108.800 -0.208 0.000 2.544 217 G HA2 0.673 4.634 3.960 0.000 0.000 0.313 217 G HA3 0.673 4.634 3.960 0.000 0.000 0.313 217 G C -0.834 173.915 174.900 -0.251 0.000 1.316 217 G CA -0.325 44.645 45.100 -0.216 0.000 0.944 217 G HN 0.710 nan 8.290 nan 0.000 0.489 218 A N 2.083 124.762 122.820 -0.235 0.000 2.295 218 A HA 0.624 4.944 4.320 0.000 0.000 0.318 218 A C -0.162 177.306 177.584 -0.193 0.000 1.134 218 A CA -0.573 51.321 52.037 -0.239 0.000 0.827 218 A CB 1.075 19.952 19.000 -0.206 0.000 1.136 218 A HN 0.588 nan 8.150 nan 0.000 0.493 219 D N 1.748 122.031 120.400 -0.195 0.000 2.338 219 D HA 0.287 4.927 4.640 0.000 0.000 0.255 219 D C 1.449 177.690 176.300 -0.099 0.000 1.237 219 D CA 0.798 54.721 54.000 -0.129 0.000 0.883 219 D CB 1.007 41.736 40.800 -0.117 0.000 1.087 219 D HN 0.488 nan 8.370 nan 0.000 0.485 220 G N 4.101 112.861 108.800 -0.066 0.000 2.462 220 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 220 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 220 G C 1.429 176.332 174.900 0.006 0.000 1.121 220 G CA 0.134 45.212 45.100 -0.037 0.000 0.758 220 G HN 0.456 nan 8.290 nan 0.000 0.559 221 N N 0.709 119.423 118.700 0.023 0.000 2.453 221 N HA 0.045 4.785 4.740 0.000 0.000 0.183 221 N C 1.993 177.598 175.510 0.159 0.000 1.041 221 N CA 0.917 54.028 53.050 0.103 0.000 0.900 221 N CB -0.055 38.484 38.487 0.086 0.000 0.961 221 N HN 0.332 nan 8.380 nan 0.000 0.443 222 A N -0.392 122.401 122.820 -0.045 0.000 2.348 222 A HA 0.235 4.555 4.320 0.000 0.000 0.224 222 A C 1.841 179.136 177.584 -0.482 0.000 1.227 222 A CA -0.211 51.626 52.037 -0.333 0.000 0.885 222 A CB -0.184 18.647 19.000 -0.282 0.000 0.933 222 A HN 0.153 nan 8.150 nan 0.000 0.506 223 L N -0.440 120.673 121.223 -0.183 0.000 2.189 223 L HA -0.233 4.107 4.340 0.000 0.000 0.214 223 L C 2.421 179.221 176.870 -0.117 0.000 1.097 223 L CA 1.657 56.417 54.840 -0.133 0.000 0.764 223 L CB -0.814 41.222 42.059 -0.039 0.000 0.900 223 L HN 0.742 nan 8.230 nan 0.000 0.436 224 F N 1.059 120.994 119.950 -0.025 0.000 2.269 224 F HA -0.156 4.371 4.527 0.000 0.000 0.301 224 F C 2.265 178.054 175.800 -0.018 0.000 1.082 224 F CA 0.744 58.732 58.000 -0.020 0.000 1.360 224 F CB -0.743 38.247 39.000 -0.017 0.000 1.041 224 F HN 0.040 nan 8.300 nan 0.000 0.512 225 R N 0.035 120.055 120.500 -0.800 0.000 2.468 225 R HA 0.263 4.603 4.340 0.000 0.000 0.280 225 R C -0.226 175.910 176.300 -0.272 0.000 0.963 225 R CA -0.128 55.707 56.100 -0.442 0.000 1.083 225 R CB -0.137 29.838 30.300 -0.543 0.000 1.200 225 R HN 0.248 nan 8.270 nan 0.000 0.541 226 Q N 1.472 121.130 119.800 -0.236 0.000 2.943 226 Q HA 0.203 4.543 4.340 0.000 0.000 0.327 226 Q C -2.082 173.862 176.000 -0.094 0.000 0.937 226 Q CA -1.905 53.808 55.803 -0.151 0.000 0.914 226 Q CB 1.771 30.406 28.738 -0.171 0.000 1.339 226 Q HN 0.115 nan 8.270 nan 0.000 0.417 227 P HA -0.197 nan 4.420 nan 0.000 0.216 227 P C 0.280 177.560 177.300 -0.033 0.000 1.153 227 P CA 1.344 64.423 63.100 -0.034 0.000 0.858 227 P CB 0.603 32.292 31.700 -0.019 0.000 0.789 228 D N -0.073 120.305 120.400 -0.037 0.000 2.097 228 D HA -0.080 4.560 4.640 0.000 0.000 0.197 228 D C 2.181 178.452 176.300 -0.047 0.000 0.984 228 D CA 0.933 54.913 54.000 -0.033 0.000 0.826 228 D CB -0.885 39.899 40.800 -0.027 0.000 0.973 228 D HN 0.160 nan 8.370 nan 0.000 0.460 229 L N 0.111 121.293 121.223 -0.068 0.000 2.141 229 L HA -0.073 4.267 4.340 0.000 0.000 0.209 229 L C 2.517 179.344 176.870 -0.071 0.000 1.094 229 L CA 0.709 55.496 54.840 -0.088 0.000 0.763 229 L CB -0.282 41.706 42.059 -0.117 0.000 0.908 229 L HN 0.008 nan 8.230 nan 0.000 0.437 230 R N 0.243 120.709 120.500 -0.057 0.000 2.083 230 R HA -0.160 4.180 4.340 0.000 0.000 0.237 230 R C 2.034 178.321 176.300 -0.022 0.000 1.137 230 R CA 1.284 57.362 56.100 -0.037 0.000 0.951 230 R CB 0.038 30.323 30.300 -0.025 0.000 0.851 230 R HN 0.270 nan 8.270 nan 0.000 0.434 231 E N -0.007 120.183 120.200 -0.017 0.000 2.418 231 E HA -0.119 4.231 4.350 0.000 0.000 0.197 231 E C 1.605 178.207 176.600 0.002 0.000 1.026 231 E CA 0.764 57.162 56.400 -0.003 0.000 0.862 231 E CB 0.088 29.789 29.700 0.001 0.000 0.799 231 E HN 0.477 nan 8.360 nan 0.000 0.518 232 M N 0.084 119.675 119.600 -0.016 0.000 2.556 232 M HA 0.033 4.513 4.480 0.000 0.000 0.245 232 M C 1.122 177.423 176.300 0.001 0.000 1.128 232 M CA -0.018 55.273 55.300 -0.014 0.000 1.069 232 M CB 0.079 32.640 32.600 -0.066 0.000 1.469 232 M HN -0.165 nan 8.290 nan 0.000 0.494 233 R N 2.287 122.786 120.500 -0.002 0.000 2.538 233 R HA -0.073 4.267 4.340 0.000 0.000 0.282 233 R C -0.722 175.609 176.300 0.051 0.000 1.009 233 R CA 0.656 56.764 56.100 0.014 0.000 1.063 233 R CB 0.315 30.619 30.300 0.007 0.000 0.945 233 R HN -0.071 nan 8.270 nan 0.000 0.414 234 D N 3.429 123.875 120.400 0.076 0.000 2.461 234 D HA 0.097 4.737 4.640 0.000 0.000 0.240 234 D C 0.197 176.523 176.300 0.042 0.000 1.094 234 D CA -0.256 53.793 54.000 0.081 0.000 0.868 234 D CB 1.490 42.368 40.800 0.129 0.000 1.062 234 D HN 0.609 nan 8.370 nan 0.000 0.530 235 Q N 1.280 121.104 119.800 0.040 0.000 2.230 235 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 235 Q C 1.760 177.771 176.000 0.020 0.000 0.963 235 Q CA 1.049 56.871 55.803 0.032 0.000 0.866 235 Q CB 0.114 28.873 28.738 0.035 0.000 0.931 235 Q HN 0.590 nan 8.270 nan 0.000 0.452 236 S N 0.412 116.121 115.700 0.016 0.000 2.465 236 S HA -0.148 4.322 4.470 0.000 0.000 0.241 236 S C 1.679 176.266 174.600 -0.020 0.000 1.000 236 S CA 0.804 59.009 58.200 0.007 0.000 0.964 236 S CB 0.034 63.243 63.200 0.014 0.000 0.763 236 S HN 0.247 nan 8.310 nan 0.000 0.512 237 Q N 1.213 120.973 119.800 -0.067 0.000 2.424 237 Q HA 0.182 4.522 4.340 0.000 0.000 0.204 237 Q C 0.506 176.483 176.000 -0.037 0.000 0.933 237 Q CA 0.471 56.191 55.803 -0.138 0.000 0.929 237 Q CB 0.092 28.529 28.738 -0.501 0.000 1.037 237 Q HN 0.942 nan 8.270 nan 0.000 0.511 238 E N 0.543 120.746 120.200 0.005 0.000 2.222 238 E HA 0.260 4.610 4.350 0.000 0.000 0.267 238 E C -0.602 176.026 176.600 0.046 0.000 0.963 238 E CA -0.821 55.601 56.400 0.036 0.000 0.837 238 E CB 1.154 30.884 29.700 0.050 0.000 1.183 238 E HN -0.217 nan 8.360 nan 0.000 0.403 239 D N 2.787 123.224 120.400 0.062 0.000 2.472 239 D HA -0.022 4.618 4.640 0.000 0.000 0.248 239 D C -1.172 175.185 176.300 0.095 0.000 1.174 239 D CA -1.872 52.178 54.000 0.085 0.000 0.883 239 D CB 1.059 41.928 40.800 0.116 0.000 1.149 239 D HN 0.212 nan 8.370 nan 0.000 0.488 240 P HA -0.152 nan 4.420 nan 0.000 0.219 240 P C 1.104 178.451 177.300 0.078 0.000 1.146 240 P CA 0.948 64.089 63.100 0.068 0.000 0.808 240 P CB 0.304 32.034 31.700 0.050 0.000 0.779 241 R N 0.111 120.667 120.500 0.093 0.000 2.148 241 R HA -0.075 4.265 4.340 0.000 0.000 0.227 241 R C 2.422 178.807 176.300 0.141 0.000 1.103 241 R CA 1.069 57.198 56.100 0.048 0.000 0.983 241 R CB -0.387 29.878 30.300 -0.059 0.000 0.874 241 R HN 0.355 nan 8.270 nan 0.000 0.451 242 E N 0.591 120.931 120.200 0.233 0.000 2.051 242 E HA -0.175 4.175 4.350 0.000 0.000 0.192 242 E C 2.072 178.763 176.600 0.151 0.000 0.991 242 E CA 1.243 57.782 56.400 0.233 0.000 0.799 242 E CB -0.105 29.701 29.700 0.176 0.000 0.748 242 E HN 0.356 nan 8.360 nan 0.000 0.449 243 A N 1.049 123.936 122.820 0.112 0.000 1.933 243 A HA -0.259 4.061 4.320 0.000 0.000 0.218 243 A C 2.078 179.721 177.584 0.098 0.000 1.175 243 A CA 1.478 53.568 52.037 0.088 0.000 0.628 243 A CB -0.422 18.619 19.000 0.068 0.000 0.814 243 A HN 0.195 nan 8.150 nan 0.000 0.444 244 Q N -0.655 119.208 119.800 0.105 0.000 1.993 244 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 244 Q C 2.359 178.473 176.000 0.190 0.000 0.984 244 Q CA 1.545 57.428 55.803 0.134 0.000 0.837 244 Q CB -0.351 28.432 28.738 0.076 0.000 0.902 244 Q HN 0.620 nan 8.270 nan 0.000 0.423 245 A N 0.901 123.805 122.820 0.138 0.000 1.873 245 A HA -0.240 4.080 4.320 0.000 0.000 0.218 245 A C 2.313 180.014 177.584 0.195 0.000 1.193 245 A CA 2.096 54.233 52.037 0.166 0.000 0.629 245 A CB -1.327 17.774 19.000 0.169 0.000 0.826 245 A HN 0.563 nan 8.150 nan 0.000 0.447 246 A N -0.876 122.035 122.820 0.151 0.000 1.927 246 A HA -0.322 3.998 4.320 0.000 0.000 0.220 246 A C 2.223 179.848 177.584 0.070 0.000 1.185 246 A CA 2.188 54.289 52.037 0.108 0.000 0.639 246 A CB -0.721 18.331 19.000 0.087 0.000 0.820 246 A HN 0.719 nan 8.150 nan 0.000 0.451 247 Q N -2.344 117.492 119.800 0.060 0.000 2.226 247 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 247 Q C 1.446 177.321 176.000 -0.208 0.000 0.975 247 Q CA 1.418 57.189 55.803 -0.054 0.000 0.866 247 Q CB -0.144 28.576 28.738 -0.030 0.000 0.915 247 Q HN 0.839 nan 8.270 nan 0.000 0.440 248 W N 0.810 122.116 121.300 0.009 0.000 3.278 248 W HA 0.189 4.849 4.660 0.000 0.000 0.308 248 W C -0.405 176.117 176.519 0.006 0.000 1.253 248 W CA 0.197 57.544 57.345 0.004 0.000 1.759 248 W CB 0.811 30.269 29.460 -0.004 0.000 1.093 248 W HN 0.160 nan 8.180 nan 0.000 0.648 249 E N 0.030 120.313 120.200 0.139 0.000 2.372 249 E HA -0.199 4.152 4.350 0.000 0.000 0.254 249 E C -0.745 175.931 176.600 0.128 0.000 1.102 249 E CA 0.162 56.623 56.400 0.102 0.000 0.740 249 E CB -1.957 27.782 29.700 0.065 0.000 1.292 249 E HN 0.223 nan 8.360 nan 0.000 0.394 250 L N 0.005 121.314 121.223 0.144 0.000 2.327 250 L HA 0.604 4.944 4.340 0.000 0.000 0.258 250 L C 0.101 177.055 176.870 0.140 0.000 1.024 250 L CA -1.206 53.704 54.840 0.117 0.000 0.825 250 L CB 1.602 43.727 42.059 0.110 0.000 1.386 250 L HN -0.027 nan 8.230 nan 0.000 0.417 251 N N 0.928 119.716 118.700 0.147 0.000 2.491 251 N HA 0.313 5.053 4.740 0.000 0.000 0.274 251 N C -1.759 173.937 175.510 0.309 0.000 1.023 251 N CA -0.345 52.849 53.050 0.239 0.000 0.902 251 N CB 2.039 40.713 38.487 0.312 0.000 1.267 251 N HN 0.424 nan 8.380 nan 0.000 0.503 252 Y N 1.690 122.096 120.300 0.176 0.000 2.393 252 Y HA 0.590 5.140 4.550 0.000 0.000 0.341 252 Y C -1.024 175.001 175.900 0.208 0.000 0.988 252 Y CA -0.699 57.503 58.100 0.169 0.000 1.078 252 Y CB 1.282 39.790 38.460 0.081 0.000 1.203 252 Y HN 0.179 nan 8.280 nan 0.000 0.453 253 V N 6.030 125.636 119.914 -0.514 0.000 2.498 253 V HA 0.542 4.662 4.120 0.000 0.000 0.283 253 V C -0.222 175.490 176.094 -0.638 0.000 1.015 253 V CA -0.891 61.159 62.300 -0.417 0.000 0.867 253 V CB 0.978 32.710 31.823 -0.153 0.000 1.025 253 V HN 1.047 nan 8.190 nan 0.000 0.441 254 A N 5.277 127.685 122.820 -0.686 0.000 2.498 254 A HA 0.658 4.978 4.320 0.000 0.000 0.239 254 A C -0.531 176.977 177.584 -0.128 0.000 1.068 254 A CA 0.514 52.356 52.037 -0.326 0.000 0.766 254 A CB 0.244 19.230 19.000 -0.023 0.000 1.003 254 A HN 0.692 nan 8.150 nan 0.000 0.497 255 L N 0.370 121.563 121.223 -0.051 0.000 2.183 255 L HA 0.426 4.766 4.340 0.000 0.000 0.253 255 L C 1.228 178.107 176.870 0.014 0.000 1.048 255 L CA -0.231 54.599 54.840 -0.016 0.000 0.890 255 L CB 1.274 43.329 42.059 -0.007 0.000 1.476 255 L HN 0.824 nan 8.230 nan 0.000 0.455 256 D N -0.631 119.778 120.400 0.016 0.000 2.120 256 D HA 0.017 4.657 4.640 0.000 0.000 0.202 256 D C 1.037 177.355 176.300 0.029 0.000 0.972 256 D CA 0.768 54.782 54.000 0.024 0.000 0.837 256 D CB -0.744 40.068 40.800 0.020 0.000 0.989 256 D HN 0.524 nan 8.370 nan 0.000 0.469 257 G N 1.007 109.823 108.800 0.027 0.000 2.711 257 G HA2 -0.169 3.791 3.960 0.000 0.000 0.367 257 G HA3 -0.169 3.791 3.960 0.000 0.000 0.367 257 G C 0.682 175.603 174.900 0.035 0.000 1.276 257 G CA 0.536 45.654 45.100 0.030 0.000 1.193 257 G HN 0.577 nan 8.290 nan 0.000 0.704 258 N N -2.129 116.592 118.700 0.035 0.000 2.210 258 N HA 0.132 4.872 4.740 0.000 0.000 0.203 258 N C 0.191 175.725 175.510 0.041 0.000 1.175 258 N CA -0.292 52.781 53.050 0.038 0.000 0.894 258 N CB 0.470 38.977 38.487 0.033 0.000 1.041 258 N HN 0.352 nan 8.380 nan 0.000 0.506 259 I N 2.130 122.723 120.570 0.038 0.000 2.297 259 I HA 0.304 4.474 4.170 0.000 0.000 0.291 259 I C 0.558 176.697 176.117 0.036 0.000 1.033 259 I CA -0.913 60.409 61.300 0.037 0.000 1.253 259 I CB 1.131 39.150 38.000 0.031 0.000 1.396 259 I HN 0.018 nan 8.210 nan 0.000 0.476 260 G N 5.556 114.380 108.800 0.041 0.000 2.406 260 G HA2 0.299 4.259 3.960 0.000 0.000 0.251 260 G HA3 0.299 4.259 3.960 0.000 0.000 0.251 260 G C -0.591 174.307 174.900 -0.004 0.000 1.271 260 G CA -0.089 45.030 45.100 0.032 0.000 0.859 260 G HN 0.678 nan 8.290 nan 0.000 0.540 261 C N 3.242 122.528 119.300 -0.025 0.000 2.340 261 C HA 0.615 5.075 4.460 0.000 0.000 0.323 261 C C 0.295 175.209 174.990 -0.127 0.000 1.260 261 C CA -0.641 58.339 59.018 -0.064 0.000 1.464 261 C CB 0.550 28.262 27.740 -0.048 0.000 2.156 261 C HN 0.797 nan 8.230 nan 0.000 0.476 262 M N 5.066 124.568 119.600 -0.164 0.000 2.018 262 M HA 0.634 5.114 4.480 0.000 0.000 0.311 262 M C -1.509 174.688 176.300 -0.171 0.000 0.928 262 M CA 0.012 55.179 55.300 -0.221 0.000 0.911 262 M CB 0.389 32.784 32.600 -0.343 0.000 1.447 262 M HN 0.527 nan 8.290 nan 0.000 0.407 263 V N 3.515 123.322 119.914 -0.180 0.000 3.113 263 V HA 0.577 4.697 4.120 0.000 0.000 0.316 263 V C -0.489 175.538 176.094 -0.112 0.000 1.125 263 V CA -0.977 61.250 62.300 -0.122 0.000 1.026 263 V CB 2.340 34.098 31.823 -0.108 0.000 1.080 263 V HN 0.870 nan 8.190 nan 0.000 0.444 264 N N 1.620 120.293 118.700 -0.046 0.000 2.476 264 N HA 0.628 5.368 4.740 0.000 0.000 0.257 264 N C -0.268 175.235 175.510 -0.012 0.000 0.970 264 N CA 0.254 53.289 53.050 -0.025 0.000 0.938 264 N CB 1.494 39.989 38.487 0.012 0.000 1.144 264 N HN 1.360 nan 8.380 nan 0.000 0.500 265 G N 0.405 109.194 108.800 -0.018 0.000 3.233 265 G HA2 0.239 4.199 3.960 0.000 0.000 0.686 265 G HA3 0.239 4.199 3.960 0.000 0.000 0.686 265 G C 0.514 175.434 174.900 0.034 0.000 1.153 265 G CA -0.287 44.819 45.100 0.009 0.000 0.853 265 G HN 0.832 nan 8.290 nan 0.000 0.582 266 A N 1.351 124.239 122.820 0.112 0.000 1.902 266 A HA 0.261 4.581 4.320 0.000 0.000 0.217 266 A C 2.800 180.518 177.584 0.223 0.000 1.181 266 A CA 2.727 54.929 52.037 0.274 0.000 0.623 266 A CB -0.782 18.390 19.000 0.286 0.000 0.818 266 A HN 2.307 nan 8.150 nan 0.000 0.443 267 G N -0.391 108.473 108.800 0.107 0.000 2.418 267 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 267 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 267 G C 1.477 176.414 174.900 0.062 0.000 1.158 267 G CA 1.183 46.325 45.100 0.070 0.000 0.771 267 G HN 0.422 nan 8.290 nan 0.000 0.545 268 L N 1.526 122.773 121.223 0.040 0.000 1.994 268 L HA 0.147 4.487 4.340 0.000 0.000 0.208 268 L C 3.158 180.049 176.870 0.036 0.000 1.071 268 L CA 2.142 56.999 54.840 0.030 0.000 0.745 268 L CB -1.022 41.050 42.059 0.023 0.000 0.892 268 L HN 0.256 nan 8.230 nan 0.000 0.431 269 A N -0.803 122.030 122.820 0.021 0.000 1.927 269 A HA -0.318 4.002 4.320 0.000 0.000 0.220 269 A C 2.323 179.979 177.584 0.119 0.000 1.185 269 A CA 2.641 54.660 52.037 -0.030 0.000 0.639 269 A CB -0.647 18.180 19.000 -0.289 0.000 0.820 269 A HN 0.573 nan 8.150 nan 0.000 0.451 270 M N -1.282 118.445 119.600 0.213 0.000 2.288 270 M HA -0.027 4.453 4.480 0.000 0.000 0.266 270 M C 2.242 178.591 176.300 0.082 0.000 1.072 270 M CA 1.092 56.499 55.300 0.179 0.000 1.132 270 M CB -0.275 32.406 32.600 0.134 0.000 1.386 270 M HN 0.525 nan 8.290 nan 0.000 0.432 271 G N -0.531 108.303 108.800 0.057 0.000 2.421 271 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 271 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 271 G C 1.439 176.345 174.900 0.011 0.000 1.143 271 G CA 1.073 46.189 45.100 0.027 0.000 0.784 271 G HN 0.309 nan 8.290 nan 0.000 0.541 272 T N 1.439 116.002 114.554 0.015 0.000 2.643 272 T HA -0.120 4.230 4.350 0.000 0.000 0.264 272 T C 2.532 177.228 174.700 -0.007 0.000 1.045 272 T CA 1.465 63.562 62.100 -0.004 0.000 1.155 272 T CB -0.269 68.594 68.868 -0.007 0.000 0.863 272 T HN 0.172 nan 8.240 nan 0.000 0.420 273 M N 1.074 120.684 119.600 0.018 0.000 2.088 273 M HA -0.199 4.281 4.480 0.000 0.000 0.256 273 M C 2.142 178.447 176.300 0.009 0.000 1.071 273 M CA 1.819 57.135 55.300 0.026 0.000 1.097 273 M CB -0.623 32.019 32.600 0.069 0.000 1.315 273 M HN 0.106 nan 8.290 nan 0.000 0.406 274 D N 0.278 120.684 120.400 0.011 0.000 2.149 274 D HA -0.143 4.497 4.640 0.000 0.000 0.198 274 D C 1.759 178.039 176.300 -0.033 0.000 0.990 274 D CA 1.155 55.154 54.000 -0.002 0.000 0.839 274 D CB -0.247 40.554 40.800 0.003 0.000 0.948 274 D HN 0.397 nan 8.370 nan 0.000 0.460 275 I N -0.287 120.245 120.570 -0.065 0.000 2.617 275 I HA -0.162 4.008 4.170 0.000 0.000 0.256 275 I C 1.857 177.849 176.117 -0.208 0.000 1.167 275 I CA 0.441 61.645 61.300 -0.159 0.000 1.469 275 I CB 0.292 38.190 38.000 -0.170 0.000 1.098 275 I HN -0.156 nan 8.210 nan 0.000 0.436 276 V N 1.201 121.054 119.914 -0.101 0.000 2.358 276 V HA -0.271 3.849 4.120 0.000 0.000 0.246 276 V C 2.417 178.506 176.094 -0.008 0.000 1.047 276 V CA 2.058 64.326 62.300 -0.053 0.000 1.035 276 V CB -0.558 31.256 31.823 -0.015 0.000 0.658 276 V HN 0.388 nan 8.190 nan 0.000 0.452 277 K N 0.336 120.734 120.400 -0.003 0.000 2.148 277 K HA -0.145 4.175 4.320 0.000 0.000 0.204 277 K C 1.872 178.497 176.600 0.043 0.000 1.050 277 K CA 1.397 57.697 56.287 0.023 0.000 0.942 277 K CB -0.465 32.046 32.500 0.017 0.000 0.724 277 K HN 0.324 nan 8.250 nan 0.000 0.446 278 L N 0.722 121.961 121.223 0.027 0.000 2.083 278 L HA -0.100 4.240 4.340 0.000 0.000 0.209 278 L C 0.708 177.727 176.870 0.248 0.000 1.083 278 L CA 1.798 56.692 54.840 0.090 0.000 0.752 278 L CB -0.344 41.733 42.059 0.031 0.000 0.899 278 L HN 0.342 nan 8.230 nan 0.000 0.433 279 H N -1.028 118.051 119.070 0.015 0.000 2.638 279 H HA 0.309 4.865 4.556 0.000 0.000 0.293 279 H C 1.288 176.623 175.328 0.013 0.000 1.316 279 H CA 0.032 56.088 56.048 0.014 0.000 1.099 279 H CB -0.243 29.528 29.762 0.014 0.000 1.515 279 H HN 0.481 nan 8.280 nan 0.000 0.505 280 G N 0.930 109.803 108.800 0.122 0.000 2.196 280 G HA2 -0.326 3.634 3.960 0.000 0.000 0.268 280 G HA3 -0.326 3.634 3.960 0.000 0.000 0.268 280 G C 0.899 175.835 174.900 0.061 0.000 0.975 280 G CA 0.229 45.371 45.100 0.071 0.000 0.648 280 G HN 0.688 nan 8.290 nan 0.000 0.538 281 G N -0.844 107.998 108.800 0.069 0.000 2.653 281 G HA2 0.497 4.457 3.960 0.000 0.000 0.265 281 G HA3 0.497 4.457 3.960 0.000 0.000 0.265 281 G C -0.253 174.669 174.900 0.037 0.000 1.237 281 G CA 0.320 45.449 45.100 0.048 0.000 0.946 281 G HN 0.422 nan 8.290 nan 0.000 0.522 282 E N 0.413 120.632 120.200 0.032 0.000 2.528 282 E HA 0.308 4.658 4.350 0.000 0.000 0.277 282 E C -2.496 174.120 176.600 0.028 0.000 0.980 282 E CA -1.764 54.653 56.400 0.028 0.000 0.796 282 E CB 1.975 31.691 29.700 0.028 0.000 1.427 282 E HN 0.208 nan 8.360 nan 0.000 0.394 283 P HA -0.035 nan 4.420 nan 0.000 0.262 283 P C 0.092 177.411 177.300 0.031 0.000 1.199 283 P CA 0.212 63.329 63.100 0.028 0.000 0.763 283 P CB 1.442 33.160 31.700 0.029 0.000 0.790 284 A N 3.805 126.647 122.820 0.037 0.000 2.123 284 A HA 0.008 4.328 4.320 0.000 0.000 0.214 284 A C 0.944 178.556 177.584 0.047 0.000 1.152 284 A CA 0.786 52.851 52.037 0.047 0.000 0.728 284 A CB -0.452 18.584 19.000 0.061 0.000 0.814 284 A HN 0.789 nan 8.150 nan 0.000 0.464 285 N N -2.510 116.212 118.700 0.037 0.000 3.373 285 N HA 0.261 5.001 4.740 0.000 0.000 0.275 285 N C -1.407 174.130 175.510 0.044 0.000 1.489 285 N CA -0.592 52.457 53.050 -0.001 0.000 0.872 285 N CB 0.439 38.961 38.487 0.057 0.000 1.555 285 N HN 0.167 nan 8.380 nan 0.000 0.500 286 F N 0.849 120.706 119.950 -0.155 0.000 2.539 286 F HA 0.741 5.268 4.527 0.000 0.000 0.318 286 F C -1.737 174.028 175.800 -0.060 0.000 1.135 286 F CA -0.773 57.170 58.000 -0.096 0.000 0.915 286 F CB 1.117 40.051 39.000 -0.110 0.000 1.176 286 F HN 0.520 nan 8.300 nan 0.000 0.440 287 L N 6.380 127.231 121.223 -0.619 0.000 2.505 287 L HA 0.464 4.805 4.340 0.000 0.000 0.266 287 L C -2.137 174.368 176.870 -0.609 0.000 0.954 287 L CA -0.262 54.354 54.840 -0.374 0.000 0.852 287 L CB 1.543 43.564 42.059 -0.064 0.000 1.282 287 L HN 0.825 nan 8.230 nan 0.000 0.403 288 D N 3.764 123.864 120.400 -0.500 0.000 2.593 288 D HA 0.526 5.166 4.640 0.000 0.000 0.251 288 D C 0.215 176.443 176.300 -0.119 0.000 1.140 288 D CA -0.460 53.339 54.000 -0.336 0.000 0.855 288 D CB 1.907 42.522 40.800 -0.309 0.000 1.267 288 D HN 0.249 nan 8.370 nan 0.000 0.532 289 V N 2.850 122.710 119.914 -0.089 0.000 2.398 289 V HA 0.523 4.643 4.120 0.000 0.000 0.236 289 V C 1.341 177.436 176.094 0.002 0.000 1.054 289 V CA 0.536 62.817 62.300 -0.032 0.000 1.060 289 V CB -1.394 30.404 31.823 -0.041 0.000 0.707 289 V HN 1.013 nan 8.190 nan 0.000 0.480 290 G N -0.501 108.298 108.800 -0.002 0.000 2.850 290 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 290 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 290 G C 0.620 175.534 174.900 0.024 0.000 1.164 290 G CA -0.287 44.822 45.100 0.014 0.000 0.826 290 G HN 1.449 nan 8.290 nan 0.000 0.586 291 G N 1.750 110.566 108.800 0.026 0.000 2.678 291 G HA2 0.018 3.978 3.960 0.000 0.000 0.362 291 G HA3 0.018 3.978 3.960 0.000 0.000 0.362 291 G C 2.384 177.305 174.900 0.033 0.000 1.169 291 G CA 2.551 47.668 45.100 0.029 0.000 0.933 291 G HN 2.693 nan 8.290 nan 0.000 0.587 292 G N 1.066 109.888 108.800 0.037 0.000 4.241 292 G HA2 0.165 4.126 3.960 0.000 0.000 0.204 292 G HA3 0.165 4.126 3.960 0.000 0.000 0.204 292 G C 1.185 176.118 174.900 0.055 0.000 1.153 292 G CA 1.441 46.569 45.100 0.047 0.000 0.706 292 G HN 1.999 nan 8.290 nan 0.000 0.723 293 A N 0.797 123.643 122.820 0.042 0.000 2.879 293 A HA 0.347 4.667 4.320 0.000 0.000 0.246 293 A C 1.648 179.258 177.584 0.043 0.000 1.921 293 A CA 0.996 53.055 52.037 0.037 0.000 1.626 293 A CB -1.175 17.840 19.000 0.025 0.000 0.790 293 A HN 0.835 nan 8.150 nan 0.000 0.625 294 T N -2.469 112.121 114.554 0.059 0.000 2.619 294 T HA 0.100 4.450 4.350 0.000 0.000 0.330 294 T C 1.315 176.044 174.700 0.048 0.000 1.037 294 T CA 0.200 62.336 62.100 0.060 0.000 1.005 294 T CB 0.656 69.575 68.868 0.086 0.000 1.084 294 T HN 0.287 nan 8.240 nan 0.000 0.521 295 K N 0.476 120.901 120.400 0.042 0.000 2.031 295 K HA -0.087 4.233 4.320 0.000 0.000 0.205 295 K C 2.203 178.803 176.600 0.001 0.000 1.049 295 K CA 1.608 57.911 56.287 0.026 0.000 0.939 295 K CB -0.554 31.957 32.500 0.019 0.000 0.717 295 K HN 0.710 nan 8.250 nan 0.000 0.438 296 E N 0.181 120.381 120.200 -0.000 0.000 2.047 296 E HA -0.143 4.207 4.350 0.000 0.000 0.191 296 E C 2.117 178.592 176.600 -0.207 0.000 0.987 296 E CA 1.174 57.517 56.400 -0.095 0.000 0.799 296 E CB -0.236 29.474 29.700 0.017 0.000 0.752 296 E HN 0.191 nan 8.360 nan 0.000 0.449 297 R N 0.462 120.948 120.500 -0.024 0.000 2.091 297 R HA -0.117 4.223 4.340 0.000 0.000 0.238 297 R C 1.989 178.246 176.300 -0.072 0.000 1.136 297 R CA 1.222 57.322 56.100 0.001 0.000 0.959 297 R CB -0.298 30.082 30.300 0.134 0.000 0.856 297 R HN 0.090 nan 8.270 nan 0.000 0.437 298 V N -0.317 119.582 119.914 -0.024 0.000 2.626 298 V HA -0.170 3.950 4.120 0.000 0.000 0.252 298 V C 1.977 178.122 176.094 0.085 0.000 1.067 298 V CA 2.107 64.409 62.300 0.003 0.000 1.081 298 V CB -0.253 31.613 31.823 0.071 0.000 0.686 298 V HN 0.449 nan 8.190 nan 0.000 0.468 299 T N -1.080 113.486 114.554 0.021 0.000 2.896 299 T HA -0.094 4.256 4.350 0.000 0.000 0.263 299 T C 1.965 176.609 174.700 -0.093 0.000 1.050 299 T CA 0.889 63.008 62.100 0.032 0.000 1.140 299 T CB -0.104 68.725 68.868 -0.065 0.000 0.877 299 T HN 0.360 nan 8.240 nan 0.000 0.457 300 E N 1.222 121.232 120.200 -0.318 0.000 2.072 300 E HA -0.045 4.305 4.350 0.000 0.000 0.191 300 E C 2.475 178.910 176.600 -0.274 0.000 0.985 300 E CA 1.025 57.138 56.400 -0.478 0.000 0.801 300 E CB -0.271 28.822 29.700 -1.013 0.000 0.750 300 E HN 0.440 nan 8.360 nan 0.000 0.452 301 A N 0.287 122.979 122.820 -0.213 0.000 1.940 301 A HA -0.187 4.133 4.320 0.000 0.000 0.219 301 A C 2.034 179.471 177.584 -0.245 0.000 1.176 301 A CA 1.194 53.099 52.037 -0.220 0.000 0.631 301 A CB -0.741 18.108 19.000 -0.252 0.000 0.814 301 A HN 0.185 nan 8.150 nan 0.000 0.446 302 F N 0.122 119.989 119.950 -0.138 0.000 2.084 302 F HA -0.075 4.452 4.527 0.000 0.000 0.296 302 F C 2.312 178.036 175.800 -0.126 0.000 1.111 302 F CA 1.828 59.761 58.000 -0.111 0.000 1.224 302 F CB -0.419 38.522 39.000 -0.099 0.000 0.991 302 F HN 0.115 nan 8.300 nan 0.000 0.471 303 K N 0.232 120.660 120.400 0.047 0.000 2.034 303 K HA -0.239 4.081 4.320 0.000 0.000 0.214 303 K C 2.051 178.593 176.600 -0.096 0.000 1.051 303 K CA 2.162 58.423 56.287 -0.042 0.000 0.931 303 K CB -0.647 31.788 32.500 -0.108 0.000 0.715 303 K HN 0.246 nan 8.250 nan 0.000 0.446 304 I N 0.844 121.306 120.570 -0.180 0.000 2.179 304 I HA -0.298 3.872 4.170 0.000 0.000 0.242 304 I C 2.239 178.161 176.117 -0.326 0.000 1.088 304 I CA 1.378 62.486 61.300 -0.319 0.000 1.357 304 I CB -0.261 37.471 38.000 -0.446 0.000 1.051 304 I HN 0.134 nan 8.210 nan 0.000 0.409 305 I N 0.216 120.665 120.570 -0.202 0.000 2.315 305 I HA -0.264 3.906 4.170 0.000 0.000 0.248 305 I C 2.046 178.170 176.117 0.012 0.000 1.117 305 I CA 1.323 62.590 61.300 -0.056 0.000 1.404 305 I CB -0.223 37.750 38.000 -0.045 0.000 1.071 305 I HN 0.196 nan 8.210 nan 0.000 0.419 306 L N 0.363 121.599 121.223 0.021 0.000 2.599 306 L HA -0.006 4.334 4.340 0.000 0.000 0.230 306 L C 2.460 179.339 176.870 0.014 0.000 1.141 306 L CA 0.395 55.262 54.840 0.045 0.000 0.877 306 L CB -0.400 41.704 42.059 0.076 0.000 1.009 306 L HN 0.310 nan 8.230 nan 0.000 0.447 307 S N -1.764 113.926 115.700 -0.017 0.000 2.447 307 S HA -0.151 4.319 4.470 0.000 0.000 0.233 307 S C 0.884 175.493 174.600 0.016 0.000 1.006 307 S CA 0.322 58.514 58.200 -0.015 0.000 0.957 307 S CB -0.363 62.809 63.200 -0.047 0.000 0.773 307 S HN 0.388 nan 8.310 nan 0.000 0.507 308 D N 2.218 122.641 120.400 0.038 0.000 2.422 308 D HA 0.169 4.809 4.640 0.000 0.000 0.227 308 D C 0.237 176.566 176.300 0.048 0.000 1.190 308 D CA -0.381 53.654 54.000 0.059 0.000 0.905 308 D CB 0.213 41.071 40.800 0.097 0.000 1.034 308 D HN 0.036 nan 8.370 nan 0.000 0.507 309 D N 3.108 123.530 120.400 0.036 0.000 2.397 309 D HA -0.204 4.436 4.640 0.000 0.000 0.219 309 D C 1.192 177.512 176.300 0.032 0.000 0.975 309 D CA 0.794 54.812 54.000 0.030 0.000 0.940 309 D CB 0.193 41.007 40.800 0.023 0.000 0.884 309 D HN 0.678 nan 8.370 nan 0.000 0.505 310 K N 0.003 120.426 120.400 0.039 0.000 2.404 310 K HA 0.158 4.478 4.320 0.000 0.000 0.194 310 K C 0.467 177.091 176.600 0.040 0.000 1.023 310 K CA -0.153 56.156 56.287 0.037 0.000 1.094 310 K CB 0.628 33.150 32.500 0.037 0.000 0.841 310 K HN -0.160 nan 8.250 nan 0.000 0.523 311 V N 3.049 122.991 119.914 0.046 0.000 2.470 311 V HA 0.044 4.164 4.120 0.000 0.000 0.276 311 V C 0.474 176.594 176.094 0.043 0.000 1.040 311 V CA 0.056 62.387 62.300 0.051 0.000 1.008 311 V CB 1.026 32.886 31.823 0.062 0.000 0.990 311 V HN 0.259 nan 8.190 nan 0.000 0.477 312 K N 3.587 124.011 120.400 0.041 0.000 2.478 312 K HA 0.646 4.966 4.320 0.000 0.000 0.205 312 K C -0.088 176.535 176.600 0.038 0.000 1.033 312 K CA 0.212 56.520 56.287 0.035 0.000 1.091 312 K CB 1.230 33.747 32.500 0.029 0.000 0.844 312 K HN 0.766 nan 8.250 nan 0.000 0.507 313 A N -0.493 122.355 122.820 0.048 0.000 2.571 313 A HA 0.479 4.799 4.320 0.000 0.000 0.296 313 A C -1.676 175.950 177.584 0.071 0.000 1.005 313 A CA -0.622 51.447 52.037 0.054 0.000 0.682 313 A CB 1.019 20.045 19.000 0.043 0.000 1.292 313 A HN -0.129 nan 8.150 nan 0.000 0.420 314 V N 1.914 121.885 119.914 0.095 0.000 2.482 314 V HA 0.534 4.654 4.120 0.000 0.000 0.295 314 V C -0.932 175.211 176.094 0.080 0.000 1.026 314 V CA -0.416 61.949 62.300 0.108 0.000 0.856 314 V CB 1.409 33.385 31.823 0.254 0.000 1.001 314 V HN 1.035 nan 8.190 nan 0.000 0.424 315 L N 7.583 128.822 121.223 0.026 0.000 2.255 315 L HA 0.618 4.958 4.340 0.000 0.000 0.289 315 L C -0.333 176.522 176.870 -0.024 0.000 1.046 315 L CA 0.147 54.994 54.840 0.012 0.000 0.816 315 L CB 1.378 43.438 42.059 0.002 0.000 1.197 315 L HN 0.408 nan 8.230 nan 0.000 0.427 316 V N 5.451 125.361 119.914 -0.007 0.000 2.439 316 V HA 0.456 4.576 4.120 0.000 0.000 0.282 316 V C -0.092 175.988 176.094 -0.024 0.000 1.039 316 V CA -0.540 61.737 62.300 -0.039 0.000 0.913 316 V CB 1.398 33.221 31.823 0.000 0.000 0.983 316 V HN 0.852 nan 8.190 nan 0.000 0.460 317 N N 5.143 123.823 118.700 -0.033 0.000 2.648 317 N HA 0.347 5.087 4.740 0.000 0.000 0.261 317 N C -1.125 174.391 175.510 0.010 0.000 1.138 317 N CA -0.409 52.635 53.050 -0.010 0.000 0.804 317 N CB 0.583 39.070 38.487 -0.000 0.000 1.237 317 N HN 0.355 nan 8.380 nan 0.000 0.532 318 I N 1.503 122.079 120.570 0.010 0.000 2.797 318 I HA 0.544 4.714 4.170 0.000 0.000 0.310 318 I C -0.330 175.847 176.117 0.101 0.000 0.990 318 I CA -0.750 60.576 61.300 0.044 0.000 1.228 318 I CB 0.523 38.535 38.000 0.020 0.000 1.406 318 I HN 0.395 nan 8.210 nan 0.000 0.534 319 F N 2.545 122.487 119.950 -0.012 0.000 3.397 319 F HA 0.501 5.028 4.527 0.000 0.000 0.406 319 F C 0.191 175.989 175.800 -0.004 0.000 1.166 319 F CA 0.240 58.236 58.000 -0.007 0.000 1.322 319 F CB 0.389 39.384 39.000 -0.007 0.000 2.322 319 F HN 0.784 nan 8.300 nan 0.000 0.709 320 G N 2.087 111.086 108.800 0.333 0.000 2.481 320 G HA2 0.420 4.380 3.960 0.000 0.000 0.230 320 G HA3 0.420 4.380 3.960 0.000 0.000 0.230 320 G C 0.436 175.407 174.900 0.118 0.000 1.210 320 G CA 0.374 45.607 45.100 0.222 0.000 0.936 320 G HN 2.283 nan 8.290 nan 0.000 0.583 321 G N -1.789 107.060 108.800 0.082 0.000 2.756 321 G HA2 0.242 4.202 3.960 0.000 0.000 0.678 321 G HA3 0.242 4.202 3.960 0.000 0.000 0.678 321 G C 0.951 175.878 174.900 0.045 0.000 1.349 321 G CA 0.798 45.930 45.100 0.053 0.000 0.847 321 G HN 2.408 nan 8.290 nan 0.000 0.548 322 I N -1.886 118.704 120.570 0.035 0.000 2.830 322 I HA 0.238 4.408 4.170 0.000 0.000 0.263 322 I C 0.851 176.986 176.117 0.030 0.000 1.230 322 I CA 0.561 61.879 61.300 0.030 0.000 1.480 322 I CB -0.439 37.576 38.000 0.025 0.000 1.095 322 I HN 0.395 nan 8.210 nan 0.000 0.455 323 V N 1.946 121.880 119.914 0.032 0.000 2.481 323 V HA 0.365 4.485 4.120 0.000 0.000 0.286 323 V C 0.515 176.625 176.094 0.027 0.000 1.042 323 V CA -0.812 61.506 62.300 0.029 0.000 0.928 323 V CB 1.031 32.872 31.823 0.029 0.000 0.986 323 V HN 0.240 nan 8.190 nan 0.000 0.462 324 R N 1.773 122.286 120.500 0.021 0.000 2.484 324 R HA 0.069 4.409 4.340 0.000 0.000 0.293 324 R C 1.006 177.313 176.300 0.012 0.000 1.023 324 R CA -0.268 55.841 56.100 0.016 0.000 1.037 324 R CB 0.133 30.441 30.300 0.013 0.000 0.951 324 R HN 0.905 nan 8.270 nan 0.000 0.418 325 C N 2.363 121.666 119.300 0.006 0.000 2.375 325 C HA -0.155 4.305 4.460 0.000 0.000 0.304 325 C C 1.943 176.932 174.990 -0.003 0.000 1.329 325 C CA 1.624 60.639 59.018 -0.005 0.000 1.832 325 C CB -1.067 26.659 27.740 -0.023 0.000 1.915 325 C HN 0.863 nan 8.230 nan 0.000 0.545 326 D N -1.142 119.259 120.400 0.001 0.000 2.422 326 D HA -0.019 4.621 4.640 0.000 0.000 0.218 326 D C 1.811 178.115 176.300 0.006 0.000 1.047 326 D CA 0.297 54.297 54.000 0.001 0.000 0.885 326 D CB -0.765 40.034 40.800 -0.001 0.000 1.035 326 D HN 0.405 nan 8.370 nan 0.000 0.502 327 L N 0.504 121.732 121.223 0.010 0.000 2.275 327 L HA 0.065 4.405 4.340 0.000 0.000 0.215 327 L C 2.590 179.471 176.870 0.018 0.000 1.119 327 L CA 0.512 55.360 54.840 0.013 0.000 0.790 327 L CB -0.110 41.958 42.059 0.015 0.000 0.919 327 L HN -0.033 nan 8.230 nan 0.000 0.443 328 I N -0.801 119.781 120.570 0.019 0.000 2.439 328 I HA -0.228 3.942 4.170 0.000 0.000 0.251 328 I C 2.568 178.703 176.117 0.030 0.000 1.139 328 I CA 0.948 62.263 61.300 0.026 0.000 1.438 328 I CB -0.197 37.816 38.000 0.022 0.000 1.085 328 I HN 0.219 nan 8.210 nan 0.000 0.427 329 A N 0.174 123.006 122.820 0.019 0.000 1.929 329 A HA -0.178 4.142 4.320 0.000 0.000 0.216 329 A C 1.910 179.501 177.584 0.011 0.000 1.176 329 A CA 1.456 53.503 52.037 0.016 0.000 0.628 329 A CB -0.357 18.647 19.000 0.006 0.000 0.816 329 A HN 0.314 nan 8.150 nan 0.000 0.444 330 D N -0.179 120.226 120.400 0.008 0.000 2.183 330 D HA -0.064 4.576 4.640 0.000 0.000 0.203 330 D C 2.031 178.333 176.300 0.003 0.000 0.969 330 D CA 1.325 55.325 54.000 0.001 0.000 0.842 330 D CB -0.479 40.322 40.800 0.002 0.000 0.957 330 D HN 0.446 nan 8.370 nan 0.000 0.484 331 G N 0.967 109.778 108.800 0.018 0.000 2.422 331 G HA2 -0.162 3.799 3.960 0.000 0.000 0.218 331 G HA3 -0.162 3.799 3.960 0.000 0.000 0.218 331 G C 1.785 176.708 174.900 0.037 0.000 1.140 331 G CA 0.130 45.246 45.100 0.027 0.000 0.775 331 G HN 0.234 nan 8.290 nan 0.000 0.545 332 I N 0.246 120.848 120.570 0.054 0.000 2.233 332 I HA -0.071 4.099 4.170 0.000 0.000 0.243 332 I C 2.656 178.737 176.117 -0.060 0.000 1.093 332 I CA 0.600 61.940 61.300 0.067 0.000 1.380 332 I CB -0.278 37.788 38.000 0.109 0.000 1.067 332 I HN 0.125 nan 8.210 nan 0.000 0.413 333 I N 1.112 121.657 120.570 -0.042 0.000 2.087 333 I HA -0.312 3.858 4.170 0.000 0.000 0.240 333 I C 2.699 178.764 176.117 -0.087 0.000 1.054 333 I CA 2.063 63.325 61.300 -0.064 0.000 1.311 333 I CB -0.924 37.053 38.000 -0.037 0.000 1.024 333 I HN 0.287 nan 8.210 nan 0.000 0.402 334 G N -0.011 108.751 108.800 -0.063 0.000 2.440 334 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 334 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 334 G C 1.809 176.648 174.900 -0.102 0.000 1.154 334 G CA 0.900 45.960 45.100 -0.066 0.000 0.767 334 G HN 0.541 nan 8.290 nan 0.000 0.552 335 A N 0.087 122.833 122.820 -0.123 0.000 1.902 335 A HA 0.061 4.381 4.320 0.000 0.000 0.217 335 A C 2.621 180.012 177.584 -0.321 0.000 1.181 335 A CA 1.938 53.860 52.037 -0.191 0.000 0.623 335 A CB -0.599 18.310 19.000 -0.150 0.000 0.818 335 A HN 0.287 nan 8.150 nan 0.000 0.443 336 V N -0.173 119.524 119.914 -0.362 0.000 2.295 336 V HA -0.224 3.896 4.120 0.000 0.000 0.246 336 V C 3.017 178.991 176.094 -0.200 0.000 1.049 336 V CA 1.936 64.032 62.300 -0.339 0.000 1.024 336 V CB -1.400 30.255 31.823 -0.279 0.000 0.648 336 V HN 0.621 nan 8.190 nan 0.000 0.447 337 A N -0.333 122.400 122.820 -0.145 0.000 1.835 337 A HA -0.260 4.060 4.320 0.000 0.000 0.215 337 A C 2.279 179.806 177.584 -0.095 0.000 1.199 337 A CA 2.003 53.980 52.037 -0.100 0.000 0.615 337 A CB -0.663 18.292 19.000 -0.076 0.000 0.838 337 A HN 0.573 nan 8.150 nan 0.000 0.444 338 E N -0.439 119.704 120.200 -0.094 0.000 2.021 338 E HA -0.180 4.170 4.350 0.000 0.000 0.200 338 E C 1.823 178.370 176.600 -0.087 0.000 1.015 338 E CA 1.866 58.217 56.400 -0.080 0.000 0.824 338 E CB -0.214 29.441 29.700 -0.075 0.000 0.762 338 E HN 0.249 nan 8.360 nan 0.000 0.454 339 V N 0.236 120.080 119.914 -0.116 0.000 3.078 339 V HA -0.106 4.014 4.120 0.000 0.000 0.265 339 V C 1.345 177.377 176.094 -0.103 0.000 1.122 339 V CA 1.142 63.377 62.300 -0.109 0.000 1.141 339 V CB -0.688 31.055 31.823 -0.134 0.000 0.735 339 V HN 0.667 nan 8.190 nan 0.000 0.498 340 G N 0.783 109.515 108.800 -0.114 0.000 2.338 340 G HA2 -0.229 3.731 3.960 0.000 0.000 0.296 340 G HA3 -0.229 3.731 3.960 0.000 0.000 0.296 340 G C 0.098 174.937 174.900 -0.101 0.000 1.040 340 G CA 0.251 45.294 45.100 -0.094 0.000 1.004 340 G HN 0.441 nan 8.290 nan 0.000 0.509 341 V N 0.054 119.876 119.914 -0.154 0.000 2.539 341 V HA -0.010 4.111 4.120 0.000 0.000 0.300 341 V C 1.207 177.244 176.094 -0.094 0.000 1.019 341 V CA 1.026 63.234 62.300 -0.152 0.000 1.160 341 V CB 0.552 32.200 31.823 -0.292 0.000 0.901 341 V HN 0.503 nan 8.190 nan 0.000 0.481 342 N N 3.078 121.747 118.700 -0.053 0.000 2.378 342 N HA 0.325 5.065 4.740 0.000 0.000 0.243 342 N C -0.624 174.876 175.510 -0.017 0.000 1.137 342 N CA 0.022 53.052 53.050 -0.033 0.000 0.862 342 N CB 0.512 38.986 38.487 -0.022 0.000 1.116 342 N HN 0.586 nan 8.380 nan 0.000 0.499 343 V N -1.873 118.031 119.914 -0.016 0.000 3.159 343 V HA 0.613 4.733 4.120 0.000 0.000 0.308 343 V C -2.492 173.606 176.094 0.007 0.000 1.190 343 V CA -2.266 60.038 62.300 0.006 0.000 1.037 343 V CB 2.112 33.954 31.823 0.031 0.000 1.060 343 V HN -0.109 nan 8.190 nan 0.000 0.437 344 P HA 0.246 nan 4.420 nan 0.000 0.271 344 P C -0.888 176.437 177.300 0.042 0.000 1.216 344 P CA 0.125 63.236 63.100 0.019 0.000 0.771 344 P CB 1.318 33.030 31.700 0.019 0.000 0.864 345 V N 4.726 124.665 119.914 0.041 0.000 2.376 345 V HA 0.153 4.273 4.120 0.000 0.000 0.287 345 V C 0.322 176.453 176.094 0.063 0.000 1.015 345 V CA -0.737 61.614 62.300 0.084 0.000 0.834 345 V CB 1.970 33.852 31.823 0.099 0.000 1.001 345 V HN 0.279 nan 8.190 nan 0.000 0.428 346 V N 6.332 126.283 119.914 0.061 0.000 2.383 346 V HA 0.426 4.547 4.120 0.000 0.000 0.275 346 V C -0.000 176.119 176.094 0.042 0.000 1.036 346 V CA -0.339 61.986 62.300 0.041 0.000 0.889 346 V CB 1.781 33.623 31.823 0.032 0.000 0.985 346 V HN 0.592 nan 8.190 nan 0.000 0.459 347 V N 6.090 126.023 119.914 0.032 0.000 2.459 347 V HA 0.591 4.711 4.120 0.000 0.000 0.295 347 V C 0.073 176.167 176.094 0.000 0.000 1.029 347 V CA -0.811 61.504 62.300 0.024 0.000 0.874 347 V CB 1.975 33.818 31.823 0.033 0.000 0.985 347 V HN 0.715 nan 8.190 nan 0.000 0.438 348 R N 5.107 125.600 120.500 -0.012 0.000 2.310 348 R HA 0.533 4.873 4.340 0.000 0.000 0.316 348 R C -1.279 174.986 176.300 -0.059 0.000 1.004 348 R CA -0.379 55.700 56.100 -0.035 0.000 0.900 348 R CB 0.630 30.912 30.300 -0.031 0.000 1.152 348 R HN 0.704 nan 8.270 nan 0.000 0.513 349 L N 2.073 123.252 121.223 -0.074 0.000 2.375 349 L HA 0.556 4.896 4.340 0.000 0.000 0.268 349 L C 0.226 176.983 176.870 -0.188 0.000 1.058 349 L CA -0.641 54.141 54.840 -0.096 0.000 0.803 349 L CB 1.236 43.258 42.059 -0.061 0.000 1.212 349 L HN 0.360 nan 8.230 nan 0.000 0.451 350 E N 0.496 120.550 120.200 -0.242 0.000 2.388 350 E HA 0.546 4.896 4.350 0.000 0.000 0.289 350 E C -0.485 175.959 176.600 -0.260 0.000 0.944 350 E CA 0.224 56.368 56.400 -0.426 0.000 0.792 350 E CB 2.129 31.178 29.700 -1.086 0.000 1.239 350 E HN 0.773 nan 8.360 nan 0.000 0.412 351 G N 3.175 111.879 108.800 -0.161 0.000 2.295 351 G HA2 -0.178 3.782 3.960 0.000 0.000 0.195 351 G HA3 -0.178 3.782 3.960 0.000 0.000 0.195 351 G C -0.887 174.000 174.900 -0.022 0.000 1.269 351 G CA -0.908 44.174 45.100 -0.030 0.000 1.170 351 G HN 0.376 nan 8.290 nan 0.000 0.511 352 N N 2.461 121.163 118.700 0.003 0.000 2.434 352 N HA 0.312 5.052 4.740 0.000 0.000 0.268 352 N C 0.699 176.205 175.510 -0.007 0.000 1.256 352 N CA 0.948 53.999 53.050 0.002 0.000 0.914 352 N CB -0.040 38.453 38.487 0.011 0.000 1.088 352 N HN 0.652 nan 8.380 nan 0.000 0.478 353 N N 0.316 119.009 118.700 -0.011 0.000 2.815 353 N HA -0.219 4.521 4.740 0.000 0.000 0.249 353 N C 0.476 175.972 175.510 -0.023 0.000 1.114 353 N CA 0.742 53.784 53.050 -0.013 0.000 0.717 353 N CB -1.242 37.241 38.487 -0.007 0.000 1.074 353 N HN 0.635 nan 8.380 nan 0.000 0.555 354 A N -0.002 122.797 122.820 -0.036 0.000 1.986 354 A HA -0.175 4.145 4.320 0.000 0.000 0.220 354 A C 2.068 179.628 177.584 -0.040 0.000 1.171 354 A CA 1.962 53.967 52.037 -0.053 0.000 0.640 354 A CB -0.084 18.867 19.000 -0.082 0.000 0.811 354 A HN 0.488 nan 8.150 nan 0.000 0.451 355 E N -1.485 118.697 120.200 -0.030 0.000 2.290 355 E HA 0.087 4.437 4.350 0.000 0.000 0.197 355 E C 1.715 178.305 176.600 -0.016 0.000 0.948 355 E CA 0.256 56.642 56.400 -0.023 0.000 0.895 355 E CB -0.099 29.589 29.700 -0.020 0.000 0.865 355 E HN 0.419 nan 8.360 nan 0.000 0.486 356 L N 0.341 121.556 121.223 -0.014 0.000 2.187 356 L HA -0.035 4.305 4.340 0.000 0.000 0.213 356 L C 1.722 178.587 176.870 -0.009 0.000 1.100 356 L CA 2.145 56.979 54.840 -0.010 0.000 0.765 356 L CB -0.640 41.415 42.059 -0.007 0.000 0.904 356 L HN 0.158 nan 8.230 nan 0.000 0.437 357 G N -1.575 107.218 108.800 -0.012 0.000 2.459 357 G HA2 0.005 3.965 3.960 0.000 0.000 0.213 357 G HA3 0.005 3.965 3.960 0.000 0.000 0.213 357 G C 1.535 176.429 174.900 -0.011 0.000 1.155 357 G CA 0.396 45.490 45.100 -0.010 0.000 0.811 357 G HN 0.561 nan 8.290 nan 0.000 0.534 358 A N 0.500 123.310 122.820 -0.016 0.000 2.015 358 A HA 0.088 4.408 4.320 0.000 0.000 0.219 358 A C 2.081 179.658 177.584 -0.011 0.000 1.163 358 A CA 2.012 54.040 52.037 -0.015 0.000 0.646 358 A CB -0.251 18.736 19.000 -0.021 0.000 0.806 358 A HN 0.392 nan 8.150 nan 0.000 0.448 359 K N -0.106 120.287 120.400 -0.011 0.000 1.974 359 K HA -0.075 4.245 4.320 0.000 0.000 0.211 359 K C 1.881 178.476 176.600 -0.009 0.000 1.039 359 K CA 1.366 57.648 56.287 -0.009 0.000 0.947 359 K CB -0.261 32.234 32.500 -0.009 0.000 0.735 359 K HN 0.262 nan 8.250 nan 0.000 0.441 360 K N 0.544 120.939 120.400 -0.008 0.000 2.206 360 K HA -0.247 4.073 4.320 0.000 0.000 0.211 360 K C 2.022 178.616 176.600 -0.010 0.000 1.047 360 K CA 2.035 58.317 56.287 -0.008 0.000 0.933 360 K CB -0.322 32.174 32.500 -0.007 0.000 0.721 360 K HN 0.228 nan 8.250 nan 0.000 0.471 361 L N -0.490 120.728 121.223 -0.008 0.000 2.044 361 L HA -0.148 4.192 4.340 0.000 0.000 0.205 361 L C 2.582 179.446 176.870 -0.010 0.000 1.075 361 L CA 1.166 56.002 54.840 -0.008 0.000 0.747 361 L CB -0.536 41.521 42.059 -0.003 0.000 0.903 361 L HN 0.230 nan 8.230 nan 0.000 0.435 362 A N -0.338 122.477 122.820 -0.009 0.000 1.930 362 A HA -0.196 4.124 4.320 0.000 0.000 0.217 362 A C 1.815 179.393 177.584 -0.010 0.000 1.175 362 A CA 1.712 53.743 52.037 -0.009 0.000 0.627 362 A CB -0.446 18.549 19.000 -0.007 0.000 0.815 362 A HN 0.319 nan 8.150 nan 0.000 0.443 363 D N 0.014 120.408 120.400 -0.010 0.000 2.310 363 D HA -0.094 4.546 4.640 0.000 0.000 0.212 363 D C 2.387 178.679 176.300 -0.013 0.000 0.965 363 D CA 1.338 55.332 54.000 -0.011 0.000 0.879 363 D CB -0.134 40.660 40.800 -0.010 0.000 0.921 363 D HN 0.594 nan 8.370 nan 0.000 0.510 364 S N -0.792 114.898 115.700 -0.015 0.000 2.345 364 S HA -0.008 4.462 4.470 0.000 0.000 0.220 364 S C 2.020 176.607 174.600 -0.021 0.000 1.031 364 S CA 1.527 59.715 58.200 -0.020 0.000 0.996 364 S CB -0.325 62.860 63.200 -0.025 0.000 0.882 364 S HN 0.321 nan 8.310 nan 0.000 0.445 365 G N 0.714 109.503 108.800 -0.020 0.000 2.195 365 G HA2 -0.186 3.774 3.960 0.000 0.000 0.224 365 G HA3 -0.186 3.774 3.960 0.000 0.000 0.224 365 G C 0.021 174.906 174.900 -0.024 0.000 0.990 365 G CA 0.087 45.175 45.100 -0.019 0.000 0.639 365 G HN 0.549 nan 8.290 nan 0.000 0.514 366 L N 0.822 122.027 121.223 -0.030 0.000 2.467 366 L HA 0.259 4.599 4.340 0.000 0.000 0.270 366 L C 1.175 178.024 176.870 -0.034 0.000 1.205 366 L CA -0.464 54.352 54.840 -0.040 0.000 0.828 366 L CB 0.365 42.391 42.059 -0.054 0.000 1.101 366 L HN 0.139 nan 8.230 nan 0.000 0.479 367 N N 3.124 121.803 118.700 -0.036 0.000 3.127 367 N HA 0.116 4.857 4.740 0.000 0.000 0.317 367 N C -0.778 174.719 175.510 -0.021 0.000 1.242 367 N CA 0.255 53.290 53.050 -0.024 0.000 1.203 367 N CB -0.609 37.865 38.487 -0.022 0.000 1.462 367 N HN 0.364 nan 8.380 nan 0.000 0.546 368 I N 2.378 122.937 120.570 -0.019 0.000 2.382 368 I HA 0.238 4.408 4.170 0.000 0.000 0.285 368 I C 0.258 176.376 176.117 0.000 0.000 1.007 368 I CA -0.918 60.377 61.300 -0.008 0.000 1.142 368 I CB 0.886 38.876 38.000 -0.016 0.000 1.289 368 I HN -0.014 nan 8.210 nan 0.000 0.453 369 I N 4.914 125.490 120.570 0.010 0.000 3.337 369 I HA 0.463 4.633 4.170 0.000 0.000 0.246 369 I C 0.743 176.864 176.117 0.008 0.000 1.235 369 I CA -0.066 61.239 61.300 0.008 0.000 0.805 369 I CB 0.510 38.517 38.000 0.013 0.000 1.684 369 I HN 0.655 nan 8.210 nan 0.000 0.868 370 A N 1.158 123.981 122.820 0.005 0.000 2.893 370 A HA 0.720 5.040 4.320 0.000 0.000 0.298 370 A C -0.316 177.266 177.584 -0.003 0.000 1.227 370 A CA -0.353 51.683 52.037 -0.001 0.000 0.845 370 A CB -0.355 18.642 19.000 -0.005 0.000 1.430 370 A HN 0.821 nan 8.150 nan 0.000 0.493 371 A N 1.680 124.500 122.820 -0.001 0.000 2.547 371 A HA 0.432 4.752 4.320 0.000 0.000 0.233 371 A C 0.465 178.043 177.584 -0.010 0.000 1.067 371 A CA 0.457 52.493 52.037 -0.001 0.000 0.763 371 A CB 0.001 19.002 19.000 0.002 0.000 1.007 371 A HN 0.648 nan 8.150 nan 0.000 0.506 372 K N 1.733 122.130 120.400 -0.005 0.000 2.526 372 K HA 0.513 4.833 4.320 0.000 0.000 0.214 372 K C 0.271 176.867 176.600 -0.007 0.000 1.088 372 K CA 0.340 56.621 56.287 -0.010 0.000 1.058 372 K CB 0.306 32.804 32.500 -0.004 0.000 1.653 372 K HN 1.488 nan 8.250 nan 0.000 0.521 373 G N 0.519 109.308 108.800 -0.017 0.000 2.434 373 G HA2 -0.198 3.762 3.960 0.000 0.000 0.671 373 G HA3 -0.198 3.762 3.960 0.000 0.000 0.671 373 G C -0.409 174.490 174.900 -0.001 0.000 1.280 373 G CA -0.794 44.300 45.100 -0.010 0.000 0.975 373 G HN 0.237 nan 8.290 nan 0.000 0.510 374 L N 0.096 121.325 121.223 0.011 0.000 2.187 374 L HA 0.215 4.555 4.340 0.000 0.000 0.197 374 L C 3.272 180.148 176.870 0.011 0.000 1.090 374 L CA 3.119 57.965 54.840 0.009 0.000 0.781 374 L CB -0.946 41.124 42.059 0.019 0.000 0.956 374 L HN 1.102 nan 8.230 nan 0.000 0.463 375 T N -2.509 112.066 114.554 0.036 0.000 2.918 375 T HA -0.211 4.139 4.350 0.000 0.000 0.271 375 T C 1.408 176.200 174.700 0.152 0.000 1.104 375 T CA 1.485 63.649 62.100 0.108 0.000 1.114 375 T CB -0.572 68.406 68.868 0.183 0.000 0.855 375 T HN 0.448 nan 8.240 nan 0.000 0.518 376 D N 1.852 122.301 120.400 0.080 0.000 2.146 376 D HA 0.172 4.812 4.640 0.000 0.000 0.209 376 D C 2.382 178.717 176.300 0.058 0.000 0.973 376 D CA 1.029 55.069 54.000 0.067 0.000 0.860 376 D CB -0.657 40.165 40.800 0.037 0.000 1.015 376 D HN 0.308 nan 8.370 nan 0.000 0.465 377 A N 0.523 123.362 122.820 0.032 0.000 2.084 377 A HA 0.022 4.342 4.320 0.000 0.000 0.221 377 A C 2.194 179.795 177.584 0.029 0.000 1.161 377 A CA 2.098 54.149 52.037 0.023 0.000 0.653 377 A CB -0.958 18.046 19.000 0.007 0.000 0.802 377 A HN 0.366 nan 8.150 nan 0.000 0.457 378 A N -0.434 122.405 122.820 0.032 0.000 1.819 378 A HA -0.198 4.122 4.320 0.000 0.000 0.215 378 A C 2.030 179.682 177.584 0.114 0.000 1.226 378 A CA 1.583 53.634 52.037 0.024 0.000 0.608 378 A CB -0.907 18.030 19.000 -0.104 0.000 0.877 378 A HN 0.566 nan 8.150 nan 0.000 0.452 379 Q N -0.612 119.322 119.800 0.223 0.000 2.156 379 Q HA -0.310 4.030 4.340 0.000 0.000 0.211 379 Q C 2.345 178.393 176.000 0.080 0.000 0.995 379 Q CA 2.099 57.997 55.803 0.158 0.000 0.877 379 Q CB -0.316 28.490 28.738 0.114 0.000 0.920 379 Q HN 0.743 nan 8.270 nan 0.000 0.416 380 Q N -0.167 119.671 119.800 0.063 0.000 2.050 380 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 380 Q C 2.372 178.395 176.000 0.039 0.000 0.980 380 Q CA 1.988 57.816 55.803 0.041 0.000 0.840 380 Q CB -0.173 28.584 28.738 0.032 0.000 0.898 380 Q HN 0.489 nan 8.270 nan 0.000 0.424 381 V N -2.793 117.145 119.914 0.040 0.000 2.548 381 V HA -0.115 4.005 4.120 0.000 0.000 0.249 381 V C 2.141 178.259 176.094 0.040 0.000 1.055 381 V CA 1.063 63.386 62.300 0.037 0.000 1.065 381 V CB -0.755 31.088 31.823 0.034 0.000 0.681 381 V HN 0.068 nan 8.190 nan 0.000 0.462 382 V N 1.127 121.071 119.914 0.051 0.000 2.407 382 V HA -0.158 3.962 4.120 0.000 0.000 0.248 382 V C 3.054 179.173 176.094 0.042 0.000 1.055 382 V CA 2.125 64.457 62.300 0.054 0.000 1.049 382 V CB -1.211 30.661 31.823 0.082 0.000 0.662 382 V HN 0.647 nan 8.190 nan 0.000 0.455 383 A N 0.490 123.333 122.820 0.038 0.000 1.835 383 A HA -0.084 4.236 4.320 0.000 0.000 0.215 383 A C 2.334 179.932 177.584 0.024 0.000 1.199 383 A CA 1.750 53.803 52.037 0.027 0.000 0.615 383 A CB -1.153 17.862 19.000 0.024 0.000 0.838 383 A HN 0.667 nan 8.150 nan 0.000 0.444 384 A N -0.669 122.166 122.820 0.025 0.000 2.340 384 A HA 0.079 4.399 4.320 0.000 0.000 0.213 384 A C 1.585 179.183 177.584 0.023 0.000 1.227 384 A CA 2.105 54.155 52.037 0.023 0.000 0.707 384 A CB -1.005 18.009 19.000 0.025 0.000 0.768 384 A HN 1.355 nan 8.150 nan 0.000 0.508 385 V N -4.607 115.322 119.914 0.024 0.000 3.332 385 V HA 0.203 4.323 4.120 0.000 0.000 0.263 385 V C 0.666 176.773 176.094 0.020 0.000 1.562 385 V CA 0.366 62.679 62.300 0.023 0.000 1.040 385 V CB -0.833 31.007 31.823 0.027 0.000 0.857 385 V HN 0.464 nan 8.190 nan 0.000 0.428 386 E N 2.993 123.205 120.200 0.020 0.000 3.446 386 E HA 0.080 4.430 4.350 0.000 0.000 0.221 386 E C 0.945 177.553 176.600 0.014 0.000 1.014 386 E CA 1.115 57.525 56.400 0.017 0.000 0.913 386 E CB -1.093 28.616 29.700 0.015 0.000 0.913 386 E HN 1.414 nan 8.360 nan 0.000 0.561 387 G N 3.786 112.595 108.800 0.014 0.000 2.452 387 G HA2 -0.240 3.720 3.960 0.000 0.000 0.275 387 G HA3 -0.240 3.720 3.960 0.000 0.000 0.275 387 G C -0.480 174.428 174.900 0.012 0.000 1.131 387 G CA 0.356 45.463 45.100 0.012 0.000 1.031 387 G HN 0.576 nan 8.290 nan 0.000 0.511 388 K N 0.000 120.409 120.400 0.014 0.000 2.780 388 K HA 0.000 4.320 4.320 0.000 0.000 0.191 388 K CA 0.000 56.295 56.287 0.014 0.000 0.838 388 K CB 0.000 32.509 32.500 0.014 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543