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 1cqj_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 RDLALIEINP 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 VVAAV 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 0.000 176.163 176.300 -0.228 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 2 N N 3.709 122.207 118.700 -0.336 0.000 2.495 2 N HA 0.778 5.518 4.740 0.000 0.000 0.280 2 N C -1.324 173.791 175.510 -0.658 0.000 1.168 2 N CA -0.761 51.954 53.050 -0.559 0.000 0.978 2 N CB 1.516 39.493 38.487 -0.850 0.000 1.191 2 N HN 0.438 nan 8.380 nan 0.000 0.497 3 L N 0.653 121.537 121.223 -0.564 0.000 2.319 3 L HA 0.438 4.778 4.340 0.000 0.000 0.267 3 L C 0.017 176.682 176.870 -0.341 0.000 1.011 3 L CA -0.980 53.623 54.840 -0.395 0.000 0.818 3 L CB 1.431 43.308 42.059 -0.304 0.000 1.316 3 L HN 0.481 nan 8.230 nan 0.000 0.432 4 H N 0.487 119.492 119.070 -0.107 0.000 2.546 4 H HA 0.044 4.600 4.556 0.000 0.000 0.365 4 H C 0.449 175.670 175.328 -0.178 0.000 1.220 4 H CA -0.040 55.976 56.048 -0.053 0.000 1.386 4 H CB 1.602 31.318 29.762 -0.076 0.000 1.510 4 H HN 0.682 nan 8.280 nan 0.000 0.591 5 E N 1.420 121.682 120.200 0.103 0.000 2.058 5 E HA -0.246 4.104 4.350 0.000 0.000 0.194 5 E C 1.735 178.323 176.600 -0.021 0.000 0.997 5 E CA 1.527 57.942 56.400 0.025 0.000 0.801 5 E CB -0.171 29.584 29.700 0.092 0.000 0.746 5 E HN 0.694 nan 8.360 nan 0.000 0.450 6 Y N 0.426 120.730 120.300 0.007 0.000 2.333 6 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 6 Y C 1.908 177.770 175.900 -0.064 0.000 1.144 6 Y CA 1.355 59.436 58.100 -0.032 0.000 1.228 6 Y CB -0.508 37.937 38.460 -0.025 0.000 0.985 6 Y HN 0.035 nan 8.280 nan 0.000 0.542 7 Q N 0.719 120.071 119.800 -0.746 0.000 2.137 7 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 7 Q C 2.612 178.362 176.000 -0.417 0.000 0.960 7 Q CA 1.028 56.465 55.803 -0.610 0.000 0.847 7 Q CB -0.220 28.154 28.738 -0.607 0.000 0.915 7 Q HN 0.649 nan 8.270 nan 0.000 0.448 8 A N 1.644 124.191 122.820 -0.455 0.000 1.873 8 A HA -0.198 4.122 4.320 0.000 0.000 0.215 8 A C 1.936 178.918 177.584 -1.004 0.000 1.186 8 A CA 1.413 53.028 52.037 -0.703 0.000 0.616 8 A CB -0.289 18.339 19.000 -0.619 0.000 0.823 8 A HN 0.137 nan 8.150 nan 0.000 0.442 9 K N -0.523 119.536 120.400 -0.569 0.000 2.063 9 K HA -0.207 4.113 4.320 0.000 0.000 0.208 9 K C 2.369 178.859 176.600 -0.183 0.000 1.048 9 K CA 1.803 57.910 56.287 -0.301 0.000 0.928 9 K CB -0.198 32.281 32.500 -0.035 0.000 0.713 9 K HN 0.614 nan 8.250 nan 0.000 0.442 10 Q N 0.140 119.846 119.800 -0.157 0.000 2.096 10 Q HA -0.173 4.168 4.340 0.000 0.000 0.204 10 Q C 2.026 177.994 176.000 -0.053 0.000 0.982 10 Q CA 0.978 56.741 55.803 -0.066 0.000 0.850 10 Q CB -0.064 28.649 28.738 -0.041 0.000 0.901 10 Q HN 0.197 nan 8.270 nan 0.000 0.422 11 L N -0.111 121.020 121.223 -0.153 0.000 2.042 11 L HA -0.179 4.162 4.340 0.000 0.000 0.210 11 L C 2.105 179.067 176.870 0.154 0.000 1.076 11 L CA 1.755 56.567 54.840 -0.047 0.000 0.749 11 L CB -1.004 40.930 42.059 -0.208 0.000 0.893 11 L HN 0.211 nan 8.230 nan 0.000 0.432 12 F N 0.054 120.017 119.950 0.022 0.000 2.102 12 F HA -0.130 4.397 4.527 0.000 0.000 0.298 12 F C 2.623 178.464 175.800 0.069 0.000 1.105 12 F CA 0.785 58.798 58.000 0.023 0.000 1.239 12 F CB -1.629 37.361 39.000 -0.017 0.000 0.991 12 F HN 0.112 nan 8.300 nan 0.000 0.474 13 A N 0.516 123.483 122.820 0.245 0.000 1.908 13 A HA -0.213 4.107 4.320 0.000 0.000 0.218 13 A C 2.414 180.067 177.584 0.115 0.000 1.181 13 A CA 1.587 53.706 52.037 0.136 0.000 0.627 13 A CB -0.635 18.408 19.000 0.072 0.000 0.818 13 A HN 0.280 nan 8.150 nan 0.000 0.445 14 R N -1.954 118.626 120.500 0.133 0.000 2.120 14 R HA -0.118 4.222 4.340 0.000 0.000 0.234 14 R C 0.863 177.162 176.300 -0.003 0.000 1.123 14 R CA 1.363 57.494 56.100 0.052 0.000 0.975 14 R CB -0.402 29.929 30.300 0.051 0.000 0.866 14 R HN 0.680 nan 8.270 nan 0.000 0.446 15 Y N -0.120 120.202 120.300 0.036 0.000 2.493 15 Y HA 0.229 4.780 4.550 0.000 0.000 0.275 15 Y C 1.356 177.259 175.900 0.005 0.000 1.183 15 Y CA 0.242 58.353 58.100 0.019 0.000 1.258 15 Y CB 0.400 38.878 38.460 0.028 0.000 1.108 15 Y HN 0.284 nan 8.280 nan 0.000 0.521 16 G N 0.597 109.471 108.800 0.123 0.000 2.160 16 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 16 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 16 G C 0.054 174.982 174.900 0.046 0.000 1.008 16 G CA 0.117 45.256 45.100 0.064 0.000 0.724 16 G HN 0.289 nan 8.290 nan 0.000 0.514 17 L N 0.937 122.196 121.223 0.060 0.000 2.421 17 L HA 0.513 4.853 4.340 0.000 0.000 0.263 17 L C -1.464 175.398 176.870 -0.013 0.000 1.122 17 L CA -1.951 52.867 54.840 -0.037 0.000 0.804 17 L CB 0.937 42.895 42.059 -0.168 0.000 1.150 17 L HN 0.019 nan 8.230 nan 0.000 0.457 18 P HA 0.433 nan 4.420 nan 0.000 0.297 18 P C -1.375 175.926 177.300 0.000 0.000 1.319 18 P CA -0.293 62.797 63.100 -0.015 0.000 0.810 18 P CB 2.005 33.691 31.700 -0.024 0.000 0.947 19 A N 5.150 128.002 122.820 0.053 0.000 2.479 19 A HA 0.846 5.166 4.320 0.000 0.000 0.296 19 A C -2.637 174.978 177.584 0.052 0.000 1.121 19 A CA -1.700 50.386 52.037 0.082 0.000 0.743 19 A CB 0.755 19.855 19.000 0.167 0.000 1.323 19 A HN 0.403 nan 8.150 nan 0.000 0.415 20 P HA 0.302 nan 4.420 nan 0.000 0.272 20 P C -0.396 176.918 177.300 0.023 0.000 1.240 20 P CA -0.162 62.961 63.100 0.039 0.000 0.791 20 P CB 0.526 32.254 31.700 0.047 0.000 0.978 21 V N 1.051 120.977 119.914 0.020 0.000 2.521 21 V HA 0.496 4.616 4.120 0.000 0.000 0.286 21 V C 1.124 177.201 176.094 -0.028 0.000 1.034 21 V CA 1.012 63.299 62.300 -0.021 0.000 1.045 21 V CB 0.083 31.923 31.823 0.029 0.000 0.974 21 V HN 0.988 nan 8.190 nan 0.000 0.480 22 G N 3.947 112.629 108.800 -0.195 0.000 2.608 22 G HA2 0.670 4.630 3.960 0.000 0.000 0.291 22 G HA3 0.670 4.630 3.960 0.000 0.000 0.291 22 G C -2.208 172.411 174.900 -0.468 0.000 1.425 22 G CA -0.525 44.488 45.100 -0.145 0.000 0.787 22 G HN 0.390 nan 8.290 nan 0.000 0.484 23 Y N -0.581 119.719 120.300 -0.001 0.000 2.470 23 Y HA 0.639 5.189 4.550 0.000 0.000 0.341 23 Y C 0.369 176.217 175.900 -0.086 0.000 1.021 23 Y CA -0.690 57.387 58.100 -0.039 0.000 1.025 23 Y CB 2.548 40.978 38.460 -0.050 0.000 1.266 23 Y HN 0.826 nan 8.280 nan 0.000 0.448 24 A N 2.203 125.005 122.820 -0.029 0.000 2.289 24 A HA 0.683 5.003 4.320 0.000 0.000 0.298 24 A C -0.807 176.676 177.584 -0.169 0.000 1.208 24 A CA -0.336 51.556 52.037 -0.242 0.000 0.845 24 A CB -0.189 18.390 19.000 -0.703 0.000 1.125 24 A HN 0.814 nan 8.150 nan 0.000 0.517 25 C N 1.440 120.654 119.300 -0.143 0.000 2.507 25 C HA 0.674 5.135 4.460 0.000 0.000 0.319 25 C C 1.657 176.583 174.990 -0.106 0.000 1.208 25 C CA 0.171 59.129 59.018 -0.100 0.000 1.619 25 C CB 1.372 29.078 27.740 -0.056 0.000 2.230 25 C HN 0.951 nan 8.230 nan 0.000 0.492 26 T N -2.438 112.063 114.554 -0.088 0.000 3.023 26 T HA 0.210 4.561 4.350 0.000 0.000 0.253 26 T C 0.418 175.091 174.700 -0.046 0.000 1.038 26 T CA 0.411 62.468 62.100 -0.072 0.000 0.962 26 T CB -0.111 68.716 68.868 -0.069 0.000 1.018 26 T HN 0.866 nan 8.240 nan 0.000 0.521 27 T N -1.444 113.085 114.554 -0.042 0.000 2.909 27 T HA 0.559 4.909 4.350 0.000 0.000 0.299 27 T C -2.686 171.997 174.700 -0.029 0.000 1.073 27 T CA -1.739 60.341 62.100 -0.032 0.000 0.999 27 T CB 2.101 70.948 68.868 -0.035 0.000 1.098 27 T HN -0.333 nan 8.240 nan 0.000 0.477 28 P HA -0.070 nan 4.420 nan 0.000 0.218 28 P C 1.552 178.830 177.300 -0.036 0.000 1.148 28 P CA 0.745 63.837 63.100 -0.012 0.000 0.822 28 P CB 0.134 31.830 31.700 -0.007 0.000 0.784 29 R N 0.533 121.007 120.500 -0.043 0.000 2.066 29 R HA -0.144 4.196 4.340 0.000 0.000 0.232 29 R C 2.049 178.302 176.300 -0.078 0.000 1.131 29 R CA 1.576 57.641 56.100 -0.057 0.000 0.955 29 R CB -0.508 29.762 30.300 -0.050 0.000 0.851 29 R HN 0.132 nan 8.270 nan 0.000 0.432 30 E N -0.028 120.128 120.200 -0.074 0.000 2.085 30 E HA -0.207 4.143 4.350 0.000 0.000 0.194 30 E C 1.957 178.488 176.600 -0.115 0.000 0.994 30 E CA 1.232 57.575 56.400 -0.095 0.000 0.801 30 E CB -0.119 29.534 29.700 -0.077 0.000 0.743 30 E HN 0.512 nan 8.360 nan 0.000 0.453 31 A N 1.984 124.753 122.820 -0.084 0.000 1.851 31 A HA -0.284 4.036 4.320 0.000 0.000 0.216 31 A C 2.103 179.597 177.584 -0.150 0.000 1.195 31 A CA 2.009 53.996 52.037 -0.084 0.000 0.622 31 A CB -0.735 18.253 19.000 -0.021 0.000 0.831 31 A HN 0.439 nan 8.150 nan 0.000 0.444 32 E N -0.091 120.027 120.200 -0.137 0.000 2.150 32 E HA -0.211 4.139 4.350 0.000 0.000 0.193 32 E C 1.543 178.007 176.600 -0.227 0.000 0.985 32 E CA 1.339 57.627 56.400 -0.187 0.000 0.814 32 E CB -0.348 29.277 29.700 -0.125 0.000 0.752 32 E HN 0.737 nan 8.360 nan 0.000 0.466 33 E N 0.402 120.486 120.200 -0.194 0.000 2.347 33 E HA -0.041 4.309 4.350 0.000 0.000 0.196 33 E C 1.928 178.355 176.600 -0.288 0.000 1.008 33 E CA 0.564 56.840 56.400 -0.207 0.000 0.852 33 E CB 0.051 29.649 29.700 -0.169 0.000 0.783 33 E HN 0.451 nan 8.360 nan 0.000 0.505 34 A N 1.468 124.091 122.820 -0.328 0.000 2.015 34 A HA -0.083 4.237 4.320 0.000 0.000 0.219 34 A C 2.330 179.690 177.584 -0.372 0.000 1.163 34 A CA 1.287 53.075 52.037 -0.414 0.000 0.646 34 A CB -0.454 18.392 19.000 -0.257 0.000 0.806 34 A HN 0.297 nan 8.150 nan 0.000 0.448 35 A N -0.223 122.296 122.820 -0.502 0.000 1.863 35 A HA -0.229 4.091 4.320 0.000 0.000 0.218 35 A C 2.434 179.904 177.584 -0.190 0.000 1.233 35 A CA 2.458 54.035 52.037 -0.767 0.000 0.655 35 A CB -1.236 17.229 19.000 -0.892 0.000 0.839 35 A HN 0.463 nan 8.150 nan 0.000 0.454 36 S N -0.754 114.871 115.700 -0.124 0.000 2.447 36 S HA -0.068 4.402 4.470 0.000 0.000 0.233 36 S C 1.826 176.432 174.600 0.009 0.000 1.006 36 S CA 1.341 59.546 58.200 0.009 0.000 0.957 36 S CB -0.191 62.996 63.200 -0.022 0.000 0.773 36 S HN 0.580 nan 8.310 nan 0.000 0.507 37 K N 0.643 120.994 120.400 -0.083 0.000 2.167 37 K HA 0.145 4.465 4.320 0.000 0.000 0.203 37 K C 1.680 178.354 176.600 0.124 0.000 1.052 37 K CA 0.828 57.073 56.287 -0.070 0.000 0.956 37 K CB -0.086 32.180 32.500 -0.390 0.000 0.735 37 K HN 0.349 nan 8.250 nan 0.000 0.451 38 I N -0.123 120.560 120.570 0.190 0.000 2.480 38 I HA -0.058 4.112 4.170 0.000 0.000 0.251 38 I C 1.270 177.558 176.117 0.286 0.000 1.124 38 I CA 0.721 62.219 61.300 0.329 0.000 1.444 38 I CB 0.124 38.382 38.000 0.429 0.000 1.098 38 I HN 0.331 nan 8.210 nan 0.000 0.428 39 G N 0.097 109.084 108.800 0.313 0.000 2.236 39 G HA2 0.155 4.115 3.960 0.000 0.000 0.231 39 G HA3 0.155 4.115 3.960 0.000 0.000 0.231 39 G C -0.898 174.176 174.900 0.290 0.000 1.334 39 G CA -0.323 44.917 45.100 0.232 0.000 1.137 39 G HN 0.370 nan 8.290 nan 0.000 0.482 40 A N -0.012 122.869 122.820 0.102 0.000 2.351 40 A HA 0.774 5.094 4.320 0.000 0.000 0.257 40 A C 1.250 178.592 177.584 -0.403 0.000 1.087 40 A CA 1.192 53.211 52.037 -0.030 0.000 0.798 40 A CB 0.250 19.207 19.000 -0.071 0.000 1.033 40 A HN 2.301 nan 8.150 nan 0.000 0.488 41 G N 0.493 108.771 108.800 -0.870 0.000 2.570 41 G HA2 0.492 4.452 3.960 0.000 0.000 0.276 41 G HA3 0.492 4.452 3.960 0.000 0.000 0.276 41 G C -1.898 172.494 174.900 -0.846 0.000 1.346 41 G CA -0.641 43.374 45.100 -1.807 0.000 1.034 41 G HN 0.703 nan 8.290 nan 0.000 0.512 42 P HA 0.337 nan 4.420 nan 0.000 0.282 42 P C -0.832 176.027 177.300 -0.736 0.000 1.287 42 P CA -0.360 62.302 63.100 -0.729 0.000 0.792 42 P CB 1.257 32.791 31.700 -0.277 0.000 1.163 43 W N -1.694 119.595 121.300 -0.019 0.000 2.975 43 W HA 0.416 5.076 4.660 0.000 0.000 0.342 43 W C -1.176 175.313 176.519 -0.051 0.000 1.168 43 W CA -0.722 56.610 57.345 -0.021 0.000 1.141 43 W CB 1.946 31.398 29.460 -0.014 0.000 1.445 43 W HN -0.061 nan 8.180 nan 0.000 0.560 44 V N 2.530 122.563 119.914 0.198 0.000 2.427 44 V HA 0.390 4.510 4.120 0.000 0.000 0.286 44 V C -0.005 176.094 176.094 0.007 0.000 1.034 44 V CA -0.875 61.460 62.300 0.057 0.000 0.893 44 V CB 1.081 32.931 31.823 0.045 0.000 0.982 44 V HN 0.317 nan 8.190 nan 0.000 0.452 45 V N 2.364 122.184 119.914 -0.156 0.000 2.448 45 V HA 0.731 4.851 4.120 0.000 0.000 0.295 45 V C -0.601 175.378 176.094 -0.191 0.000 1.025 45 V CA -0.851 61.307 62.300 -0.237 0.000 0.859 45 V CB 1.346 32.834 31.823 -0.559 0.000 0.988 45 V HN 0.887 nan 8.190 nan 0.000 0.431 46 K N 3.826 124.243 120.400 0.028 0.000 2.471 46 K HA 0.595 4.915 4.320 0.000 0.000 0.252 46 K C -1.020 175.649 176.600 0.115 0.000 0.938 46 K CA -0.438 55.898 56.287 0.082 0.000 0.796 46 K CB 2.054 34.581 32.500 0.045 0.000 1.161 46 K HN 0.782 nan 8.250 nan 0.000 0.425 47 C N 2.570 121.900 119.300 0.050 0.000 2.662 47 C HA 0.056 4.517 4.460 0.000 0.000 0.420 47 C C 0.391 175.351 174.990 -0.050 0.000 1.314 47 C CA -0.392 58.565 59.018 -0.102 0.000 1.963 47 C CB -0.234 27.271 27.740 -0.392 0.000 2.686 47 C HN 0.592 nan 8.230 nan 0.000 0.609 48 Q N 2.534 122.304 119.800 -0.049 0.000 2.465 48 Q HA 0.475 4.815 4.340 0.000 0.000 0.237 48 Q C -0.328 175.706 176.000 0.057 0.000 1.051 48 Q CA -0.021 55.787 55.803 0.007 0.000 0.874 48 Q CB 1.097 29.782 28.738 -0.088 0.000 1.207 48 Q HN 0.732 nan 8.270 nan 0.000 0.508 49 V N -1.205 118.806 119.914 0.160 0.000 2.914 49 V HA 0.406 4.526 4.120 0.000 0.000 0.314 49 V C 0.776 176.979 176.094 0.181 0.000 1.084 49 V CA -0.800 61.587 62.300 0.145 0.000 0.963 49 V CB 1.872 33.701 31.823 0.010 0.000 1.025 49 V HN 0.560 nan 8.190 nan 0.000 0.432 50 H N 1.808 120.870 119.070 -0.013 0.000 2.457 50 H HA 0.305 4.861 4.556 0.000 0.000 0.294 50 H C 1.448 176.725 175.328 -0.084 0.000 1.064 50 H CA 1.417 57.392 56.048 -0.122 0.000 1.330 50 H CB -0.178 29.483 29.762 -0.169 0.000 1.395 50 H HN 0.984 nan 8.280 nan 0.000 0.541 51 A N 0.425 123.277 122.820 0.053 0.000 2.327 51 A HA 0.516 4.836 4.320 0.000 0.000 0.255 51 A C 1.202 178.740 177.584 -0.077 0.000 1.099 51 A CA 0.230 52.247 52.037 -0.034 0.000 0.801 51 A CB 0.078 19.037 19.000 -0.069 0.000 1.062 51 A HN 0.397 nan 8.150 nan 0.000 0.496 52 G N -2.099 106.611 108.800 -0.149 0.000 2.601 52 G HA2 0.566 4.526 3.960 0.000 0.000 0.317 52 G HA3 0.566 4.526 3.960 0.000 0.000 0.317 52 G C 0.787 175.480 174.900 -0.346 0.000 1.246 52 G CA -0.161 44.836 45.100 -0.170 0.000 1.012 52 G HN 2.225 nan 8.290 nan 0.000 0.494 53 G N -1.048 107.599 108.800 -0.255 0.000 2.198 53 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 53 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 53 G C 1.115 175.934 174.900 -0.136 0.000 1.042 53 G CA 0.699 45.649 45.100 -0.250 0.000 0.791 53 G HN 0.709 nan 8.290 nan 0.000 0.502 54 R N -0.214 120.228 120.500 -0.097 0.000 2.115 54 R HA 0.071 4.411 4.340 0.000 0.000 0.226 54 R C 2.936 179.217 176.300 -0.032 0.000 1.100 54 R CA 1.204 57.253 56.100 -0.084 0.000 0.980 54 R CB -0.291 29.962 30.300 -0.079 0.000 0.875 54 R HN 0.430 nan 8.270 nan 0.000 0.445 55 G N 1.997 110.802 108.800 0.008 0.000 2.511 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 55 G C 1.086 176.026 174.900 0.068 0.000 1.218 55 G CA 0.870 45.996 45.100 0.044 0.000 0.788 55 G HN 0.149 nan 8.290 nan 0.000 0.560 56 K N 1.410 121.860 120.400 0.082 0.000 2.059 56 K HA -0.018 4.302 4.320 0.000 0.000 0.212 56 K C 2.576 179.239 176.600 0.105 0.000 1.050 56 K CA 1.433 57.783 56.287 0.106 0.000 0.927 56 K CB -0.919 31.672 32.500 0.151 0.000 0.714 56 K HN 0.295 nan 8.250 nan 0.000 0.447 57 A N -0.077 122.793 122.820 0.083 0.000 2.216 57 A HA 0.214 4.534 4.320 0.000 0.000 0.214 57 A C 1.402 179.078 177.584 0.154 0.000 1.160 57 A CA 1.035 53.131 52.037 0.099 0.000 0.725 57 A CB -0.774 18.252 19.000 0.043 0.000 0.784 57 A HN 0.441 nan 8.150 nan 0.000 0.472 58 G N -2.420 106.466 108.800 0.143 0.000 2.171 58 G HA2 -0.075 3.885 3.960 0.000 0.000 0.238 58 G HA3 -0.075 3.885 3.960 0.000 0.000 0.238 58 G C 0.847 175.898 174.900 0.252 0.000 1.039 58 G CA 0.341 45.583 45.100 0.236 0.000 0.759 58 G HN 1.326 nan 8.290 nan 0.000 0.501 59 G N -1.338 107.467 108.800 0.009 0.000 3.088 59 G HA2 0.483 4.443 3.960 0.000 0.000 0.217 59 G HA3 0.483 4.443 3.960 0.000 0.000 0.217 59 G C 0.218 175.188 174.900 0.116 0.000 1.159 59 G CA 0.724 45.696 45.100 -0.215 0.000 0.760 59 G HN 1.042 nan 8.290 nan 0.000 0.550 60 V N 0.362 120.354 119.914 0.131 0.000 2.577 60 V HA 0.581 4.701 4.120 0.000 0.000 0.303 60 V C -0.592 175.507 176.094 0.008 0.000 1.042 60 V CA -0.840 61.489 62.300 0.048 0.000 0.872 60 V CB 1.996 33.833 31.823 0.024 0.000 0.998 60 V HN 0.138 nan 8.190 nan 0.000 0.423 61 K N 2.677 122.985 120.400 -0.153 0.000 2.556 61 K HA 0.744 5.064 4.320 0.000 0.000 0.274 61 K C -1.818 174.698 176.600 -0.139 0.000 0.966 61 K CA -0.849 55.358 56.287 -0.133 0.000 0.865 61 K CB 3.031 35.432 32.500 -0.165 0.000 1.444 61 K HN 0.347 nan 8.250 nan 0.000 0.433 62 V N 2.349 122.230 119.914 -0.054 0.000 2.384 62 V HA 0.418 4.538 4.120 0.000 0.000 0.287 62 V C -0.196 175.903 176.094 0.009 0.000 1.020 62 V CA -0.724 61.566 62.300 -0.017 0.000 0.850 62 V CB 1.266 33.084 31.823 -0.008 0.000 0.987 62 V HN 0.595 nan 8.190 nan 0.000 0.436 63 V N 2.171 122.124 119.914 0.066 0.000 3.126 63 V HA 0.685 4.806 4.120 0.000 0.000 0.314 63 V C 0.149 176.356 176.094 0.188 0.000 1.138 63 V CA -0.695 61.672 62.300 0.113 0.000 1.034 63 V CB 2.482 34.367 31.823 0.104 0.000 1.075 63 V HN 0.625 nan 8.190 nan 0.000 0.442 64 N N 0.731 119.534 118.700 0.171 0.000 2.197 64 N HA 0.163 4.903 4.740 0.000 0.000 0.201 64 N C 0.332 176.031 175.510 0.316 0.000 1.148 64 N CA 0.744 53.887 53.050 0.155 0.000 0.883 64 N CB 0.917 39.437 38.487 0.055 0.000 1.012 64 N HN 0.942 nan 8.380 nan 0.000 0.507 65 S N -0.836 115.066 115.700 0.337 0.000 2.595 65 S HA 0.447 4.917 4.470 0.000 0.000 0.281 65 S C 0.685 175.376 174.600 0.151 0.000 1.117 65 S CA -0.766 57.605 58.200 0.285 0.000 0.873 65 S CB 2.765 66.052 63.200 0.145 0.000 1.108 65 S HN -0.164 nan 8.310 nan 0.000 0.477 66 K N 0.705 121.123 120.400 0.031 0.000 2.074 66 K HA -0.166 4.154 4.320 0.000 0.000 0.209 66 K C 1.475 178.042 176.600 -0.055 0.000 1.048 66 K CA 2.053 58.264 56.287 -0.127 0.000 0.926 66 K CB -0.293 32.136 32.500 -0.118 0.000 0.713 66 K HN 0.633 nan 8.250 nan 0.000 0.444 67 E N 1.152 121.353 120.200 0.002 0.000 2.085 67 E HA -0.187 4.163 4.350 0.000 0.000 0.194 67 E C 1.638 178.259 176.600 0.036 0.000 0.994 67 E CA 1.363 57.772 56.400 0.015 0.000 0.801 67 E CB -0.275 29.441 29.700 0.027 0.000 0.743 67 E HN 0.236 nan 8.360 nan 0.000 0.453 68 D N 0.042 120.477 120.400 0.058 0.000 2.178 68 D HA -0.108 4.532 4.640 0.000 0.000 0.201 68 D C 1.941 178.298 176.300 0.093 0.000 0.980 68 D CA 0.732 54.783 54.000 0.085 0.000 0.842 68 D CB -0.090 40.770 40.800 0.100 0.000 0.948 68 D HN 0.222 nan 8.370 nan 0.000 0.472 69 I N 0.679 121.272 120.570 0.038 0.000 2.163 69 I HA -0.255 3.915 4.170 0.000 0.000 0.240 69 I C 2.571 178.738 176.117 0.083 0.000 1.081 69 I CA 0.805 62.119 61.300 0.023 0.000 1.353 69 I CB -0.144 37.783 38.000 -0.122 0.000 1.054 69 I HN -0.059 nan 8.210 nan 0.000 0.407 70 R N 2.142 122.660 120.500 0.030 0.000 2.083 70 R HA -0.179 4.161 4.340 0.000 0.000 0.237 70 R C 2.220 178.564 176.300 0.073 0.000 1.137 70 R CA 2.104 58.223 56.100 0.031 0.000 0.951 70 R CB -0.862 29.437 30.300 -0.002 0.000 0.851 70 R HN 0.290 nan 8.270 nan 0.000 0.434 71 A N -0.050 122.821 122.820 0.085 0.000 1.917 71 A HA -0.167 4.153 4.320 0.000 0.000 0.219 71 A C 2.196 179.871 177.584 0.151 0.000 1.182 71 A CA 1.583 53.675 52.037 0.091 0.000 0.633 71 A CB -0.955 18.099 19.000 0.090 0.000 0.819 71 A HN 0.546 nan 8.150 nan 0.000 0.448 72 F N 0.752 120.741 119.950 0.065 0.000 2.075 72 F HA -0.035 4.492 4.527 0.000 0.000 0.297 72 F C 2.612 178.518 175.800 0.177 0.000 1.113 72 F CA 1.249 59.339 58.000 0.150 0.000 1.218 72 F CB -0.619 38.483 39.000 0.170 0.000 0.984 72 F HN 0.258 nan 8.300 nan 0.000 0.472 73 A N 0.197 123.188 122.820 0.286 0.000 1.892 73 A HA -0.270 4.050 4.320 0.000 0.000 0.218 73 A C 2.131 179.736 177.584 0.035 0.000 1.188 73 A CA 2.156 54.278 52.037 0.141 0.000 0.631 73 A CB -1.062 18.003 19.000 0.109 0.000 0.822 73 A HN 0.590 nan 8.150 nan 0.000 0.447 74 E N -0.665 119.543 120.200 0.013 0.000 2.110 74 E HA -0.190 4.160 4.350 0.000 0.000 0.193 74 E C 1.944 178.480 176.600 -0.106 0.000 0.988 74 E CA 0.958 57.337 56.400 -0.036 0.000 0.804 74 E CB -0.265 29.417 29.700 -0.030 0.000 0.745 74 E HN 0.717 nan 8.360 nan 0.000 0.458 75 N N -0.675 117.918 118.700 -0.179 0.000 2.270 75 N HA -0.129 4.611 4.740 0.000 0.000 0.181 75 N C 1.092 176.266 175.510 -0.560 0.000 1.016 75 N CA 0.938 53.741 53.050 -0.411 0.000 0.870 75 N CB 0.129 38.291 38.487 -0.543 0.000 0.979 75 N HN 0.229 nan 8.380 nan 0.000 0.431 76 W N 0.816 121.954 121.300 -0.270 0.000 2.893 76 W HA 0.375 5.035 4.660 0.000 0.000 0.253 76 W C 0.338 176.760 176.519 -0.162 0.000 1.171 76 W CA -0.626 56.565 57.345 -0.257 0.000 1.480 76 W CB -0.067 29.140 29.460 -0.422 0.000 0.963 76 W HN -0.199 nan 8.180 nan 0.000 0.637 77 L N 1.709 122.990 121.223 0.098 0.000 2.578 77 L HA 0.109 4.449 4.340 0.000 0.000 0.279 77 L C 1.549 178.436 176.870 0.029 0.000 1.227 77 L CA 1.502 56.370 54.840 0.047 0.000 0.900 77 L CB -0.296 41.771 42.059 0.014 0.000 1.144 77 L HN 0.519 nan 8.230 nan 0.000 0.496 78 G N 1.766 110.583 108.800 0.028 0.000 2.199 78 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 78 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 78 G C 0.256 175.175 174.900 0.032 0.000 0.982 78 G CA 0.130 45.241 45.100 0.018 0.000 0.632 78 G HN 0.507 nan 8.290 nan 0.000 0.529 79 K N 0.157 120.600 120.400 0.071 0.000 2.168 79 K HA 0.801 5.121 4.320 0.000 0.000 0.239 79 K C 0.708 177.390 176.600 0.137 0.000 0.999 79 K CA -0.616 55.725 56.287 0.090 0.000 0.900 79 K CB 0.643 33.196 32.500 0.089 0.000 1.111 79 K HN 0.299 nan 8.250 nan 0.000 0.452 80 R N 0.632 121.211 120.500 0.132 0.000 2.474 80 R HA 0.482 4.822 4.340 0.000 0.000 0.295 80 R C -0.898 175.514 176.300 0.187 0.000 0.980 80 R CA -1.098 55.072 56.100 0.117 0.000 0.934 80 R CB 0.973 31.317 30.300 0.073 0.000 1.101 80 R HN 0.296 nan 8.270 nan 0.000 0.469 81 L N 2.575 123.863 121.223 0.108 0.000 2.313 81 L HA 0.394 4.734 4.340 0.000 0.000 0.283 81 L C -1.153 175.741 176.870 0.040 0.000 1.013 81 L CA -0.556 54.332 54.840 0.079 0.000 0.816 81 L CB 1.987 43.939 42.059 -0.178 0.000 1.236 81 L HN 0.317 nan 8.230 nan 0.000 0.419 82 V N 4.271 124.231 119.914 0.077 0.000 2.347 82 V HA 0.608 4.728 4.120 0.000 0.000 0.280 82 V C 0.415 176.527 176.094 0.030 0.000 1.021 82 V CA -0.088 62.241 62.300 0.049 0.000 0.847 82 V CB 1.136 33.002 31.823 0.071 0.000 0.990 82 V HN 0.932 nan 8.190 nan 0.000 0.444 83 T N 1.159 115.702 114.554 -0.018 0.000 2.940 83 T HA 0.440 4.790 4.350 0.000 0.000 0.288 83 T C 0.737 175.420 174.700 -0.028 0.000 1.045 83 T CA -0.464 61.599 62.100 -0.061 0.000 1.018 83 T CB 1.291 70.040 68.868 -0.199 0.000 1.151 83 T HN 0.633 nan 8.240 nan 0.000 0.529 84 Y N -0.320 119.996 120.300 0.026 0.000 2.716 84 Y HA 0.216 4.766 4.550 0.000 0.000 0.302 84 Y C 1.691 177.602 175.900 0.018 0.000 1.160 84 Y CA 0.401 58.515 58.100 0.022 0.000 1.362 84 Y CB -0.819 37.654 38.460 0.021 0.000 0.988 84 Y HN 0.648 nan 8.280 nan 0.000 0.546 85 Q N 0.559 120.263 119.800 -0.159 0.000 2.217 85 Q HA 0.148 4.488 4.340 0.000 0.000 0.217 85 Q C 0.283 176.265 176.000 -0.029 0.000 0.844 85 Q CA 0.394 56.153 55.803 -0.074 0.000 0.957 85 Q CB 0.761 29.367 28.738 -0.221 0.000 1.127 85 Q HN 0.560 nan 8.270 nan 0.000 0.503 86 T N -1.583 112.957 114.554 -0.023 0.000 2.952 86 T HA 0.283 4.633 4.350 0.000 0.000 0.286 86 T C 0.209 174.925 174.700 0.026 0.000 1.024 86 T CA -0.857 61.243 62.100 -0.000 0.000 1.029 86 T CB 1.600 70.465 68.868 -0.006 0.000 1.094 86 T HN 0.033 nan 8.240 nan 0.000 0.515 87 D N 1.184 121.601 120.400 0.028 0.000 2.206 87 D HA 0.267 4.907 4.640 0.000 0.000 0.272 87 D C 1.666 177.990 176.300 0.040 0.000 1.196 87 D CA 0.069 54.090 54.000 0.035 0.000 1.012 87 D CB -0.533 40.287 40.800 0.034 0.000 1.139 87 D HN 0.674 nan 8.370 nan 0.000 0.522 88 A N -1.079 121.765 122.820 0.040 0.000 2.072 88 A HA -0.071 4.249 4.320 0.000 0.000 0.216 88 A C 1.788 179.397 177.584 0.042 0.000 1.156 88 A CA 0.563 52.625 52.037 0.042 0.000 0.701 88 A CB -0.600 18.424 19.000 0.039 0.000 0.816 88 A HN 0.497 nan 8.150 nan 0.000 0.458 89 N N 0.104 118.828 118.700 0.040 0.000 2.300 89 N HA 0.142 4.882 4.740 0.000 0.000 0.179 89 N C 1.169 176.705 175.510 0.043 0.000 1.016 89 N CA 1.089 54.163 53.050 0.040 0.000 0.876 89 N CB -0.252 38.258 38.487 0.039 0.000 0.979 89 N HN 0.615 nan 8.380 nan 0.000 0.432 90 G N 0.797 109.620 108.800 0.038 0.000 2.760 90 G HA2 -0.219 3.742 3.960 0.000 0.000 0.246 90 G HA3 -0.219 3.742 3.960 0.000 0.000 0.246 90 G C -1.121 173.795 174.900 0.025 0.000 1.359 90 G CA -0.630 44.490 45.100 0.033 0.000 0.861 90 G HN 0.264 nan 8.290 nan 0.000 0.541 91 Q N 0.442 120.250 119.800 0.013 0.000 2.345 91 Q HA 0.547 4.887 4.340 0.000 0.000 0.268 91 Q C -2.421 173.584 176.000 0.009 0.000 1.054 91 Q CA -1.887 53.919 55.803 0.005 0.000 0.835 91 Q CB 2.897 31.627 28.738 -0.013 0.000 1.339 91 Q HN 0.563 nan 8.270 nan 0.000 0.447 92 P HA 0.019 nan 4.420 nan 0.000 0.271 92 P C -0.570 176.731 177.300 0.001 0.000 1.220 92 P CA -0.017 63.093 63.100 0.016 0.000 0.768 92 P CB 0.725 32.432 31.700 0.012 0.000 0.848 93 V N 5.129 125.051 119.914 0.012 0.000 2.368 93 V HA 0.174 4.294 4.120 0.000 0.000 0.266 93 V C 1.205 177.288 176.094 -0.018 0.000 1.045 93 V CA -0.044 62.245 62.300 -0.019 0.000 0.899 93 V CB 0.226 32.041 31.823 -0.013 0.000 1.006 93 V HN 0.551 nan 8.190 nan 0.000 0.470 94 N N 3.600 122.267 118.700 -0.056 0.000 2.171 94 N HA 0.173 4.913 4.740 0.000 0.000 0.212 94 N C -0.014 175.442 175.510 -0.090 0.000 1.184 94 N CA 0.024 53.040 53.050 -0.057 0.000 0.888 94 N CB 1.229 39.687 38.487 -0.049 0.000 1.038 94 N HN 0.700 nan 8.380 nan 0.000 0.517 95 Q N 0.536 120.262 119.800 -0.123 0.000 2.353 95 Q HA 0.429 4.769 4.340 0.000 0.000 0.275 95 Q C -1.309 174.626 176.000 -0.109 0.000 1.029 95 Q CA -0.580 55.129 55.803 -0.156 0.000 0.848 95 Q CB 2.745 31.312 28.738 -0.285 0.000 1.390 95 Q HN -0.071 nan 8.270 nan 0.000 0.401 96 I N 2.446 122.977 120.570 -0.065 0.000 2.404 96 I HA 0.334 4.504 4.170 0.000 0.000 0.293 96 I C -0.544 175.568 176.117 -0.009 0.000 0.992 96 I CA -0.796 60.518 61.300 0.023 0.000 1.149 96 I CB 1.385 39.458 38.000 0.121 0.000 1.315 96 I HN 0.539 nan 8.210 nan 0.000 0.446 97 L N 8.139 129.376 121.223 0.023 0.000 2.276 97 L HA 0.486 4.826 4.340 0.000 0.000 0.286 97 L C -0.593 176.307 176.870 0.049 0.000 1.061 97 L CA -0.110 54.746 54.840 0.025 0.000 0.807 97 L CB 1.306 43.401 42.059 0.059 0.000 1.177 97 L HN 0.301 nan 8.230 nan 0.000 0.429 98 V N 6.011 125.962 119.914 0.062 0.000 2.350 98 V HA 0.497 4.617 4.120 0.000 0.000 0.285 98 V C -0.218 175.955 176.094 0.131 0.000 1.014 98 V CA -0.539 61.803 62.300 0.070 0.000 0.831 98 V CB 0.977 32.810 31.823 0.018 0.000 1.000 98 V HN 0.894 nan 8.190 nan 0.000 0.433 99 E N 3.876 124.161 120.200 0.142 0.000 2.378 99 E HA 0.873 5.223 4.350 0.000 0.000 0.265 99 E C -0.444 176.294 176.600 0.230 0.000 0.932 99 E CA -1.180 55.318 56.400 0.165 0.000 0.795 99 E CB 2.153 31.911 29.700 0.096 0.000 1.296 99 E HN 0.575 nan 8.360 nan 0.000 0.438 100 A N 0.835 123.777 122.820 0.204 0.000 2.462 100 A HA 0.491 4.811 4.320 0.000 0.000 0.243 100 A C 0.359 177.986 177.584 0.071 0.000 1.076 100 A CA 0.196 52.329 52.037 0.161 0.000 0.773 100 A CB 0.039 19.108 19.000 0.115 0.000 1.010 100 A HN 0.702 nan 8.150 nan 0.000 0.493 101 A N 2.059 124.879 122.820 0.000 0.000 2.425 101 A HA 0.550 4.870 4.320 0.000 0.000 0.242 101 A C 0.561 178.136 177.584 -0.015 0.000 1.077 101 A CA 0.282 52.307 52.037 -0.020 0.000 0.781 101 A CB -0.038 18.915 19.000 -0.078 0.000 1.020 101 A HN 0.861 nan 8.150 nan 0.000 0.494 102 T N 1.611 116.162 114.554 -0.005 0.000 2.829 102 T HA 0.337 4.687 4.350 0.000 0.000 0.280 102 T C -0.971 173.725 174.700 -0.006 0.000 0.999 102 T CA -0.426 61.674 62.100 -0.001 0.000 0.983 102 T CB 1.018 69.893 68.868 0.012 0.000 0.968 102 T HN 0.577 nan 8.240 nan 0.000 0.446 103 D N 3.347 123.742 120.400 -0.007 0.000 2.402 103 D HA 0.191 4.831 4.640 0.000 0.000 0.235 103 D C 0.271 176.572 176.300 0.002 0.000 1.226 103 D CA 0.023 54.018 54.000 -0.007 0.000 0.918 103 D CB 0.444 41.237 40.800 -0.010 0.000 1.043 103 D HN 0.457 nan 8.370 nan 0.000 0.506 104 I N 1.978 122.551 120.570 0.006 0.000 2.379 104 I HA 0.088 4.259 4.170 0.000 0.000 0.290 104 I C 1.345 177.470 176.117 0.013 0.000 1.063 104 I CA -0.298 61.010 61.300 0.013 0.000 1.351 104 I CB 1.429 39.439 38.000 0.017 0.000 1.410 104 I HN 0.289 nan 8.210 nan 0.000 0.505 105 A N 6.197 129.026 122.820 0.015 0.000 1.887 105 A HA 0.111 4.431 4.320 0.000 0.000 0.210 105 A C 0.885 178.482 177.584 0.021 0.000 1.221 105 A CA 0.881 52.927 52.037 0.016 0.000 0.635 105 A CB 0.245 19.253 19.000 0.015 0.000 0.881 105 A HN 0.658 nan 8.150 nan 0.000 0.456 106 K N 0.259 120.675 120.400 0.026 0.000 2.502 106 K HA 0.467 4.787 4.320 0.000 0.000 0.257 106 K C -1.828 174.797 176.600 0.041 0.000 0.938 106 K CA -0.269 56.037 56.287 0.032 0.000 0.819 106 K CB 1.608 34.126 32.500 0.031 0.000 1.333 106 K HN 0.228 nan 8.250 nan 0.000 0.434 107 E N 3.946 124.175 120.200 0.048 0.000 2.145 107 E HA 0.369 4.719 4.350 0.000 0.000 0.270 107 E C -0.578 176.073 176.600 0.084 0.000 0.906 107 E CA -0.654 55.783 56.400 0.062 0.000 0.761 107 E CB 1.293 31.029 29.700 0.061 0.000 1.116 107 E HN 0.395 nan 8.360 nan 0.000 0.408 108 L N 2.037 123.320 121.223 0.100 0.000 2.299 108 L HA 0.577 4.917 4.340 0.000 0.000 0.268 108 L C -0.861 176.122 176.870 0.188 0.000 1.012 108 L CA -1.292 53.633 54.840 0.142 0.000 0.816 108 L CB 0.909 43.059 42.059 0.151 0.000 1.355 108 L HN 0.527 nan 8.230 nan 0.000 0.457 109 Y N 1.089 121.442 120.300 0.090 0.000 2.373 109 Y HA 0.645 5.195 4.550 0.000 0.000 0.336 109 Y C -1.544 174.427 175.900 0.119 0.000 0.979 109 Y CA -0.867 57.281 58.100 0.081 0.000 1.080 109 Y CB 1.679 40.172 38.460 0.055 0.000 1.190 109 Y HN 0.344 nan 8.280 nan 0.000 0.446 110 L N 5.586 126.480 121.223 -0.548 0.000 2.408 110 L HA 1.014 5.354 4.340 0.000 0.000 0.268 110 L C -0.763 175.746 176.870 -0.602 0.000 0.986 110 L CA -0.217 54.453 54.840 -0.285 0.000 0.820 110 L CB 2.197 44.188 42.059 -0.113 0.000 1.303 110 L HN 0.814 nan 8.230 nan 0.000 0.411 111 G N 2.501 111.166 108.800 -0.226 0.000 2.673 111 G HA2 0.841 4.801 3.960 0.000 0.000 0.292 111 G HA3 0.841 4.801 3.960 0.000 0.000 0.292 111 G C -2.240 172.526 174.900 -0.223 0.000 1.450 111 G CA -0.061 44.919 45.100 -0.200 0.000 0.837 111 G HN 0.973 nan 8.290 nan 0.000 0.505 112 A N -0.712 121.888 122.820 -0.366 0.000 2.572 112 A HA 1.043 5.363 4.320 0.000 0.000 0.295 112 A C -0.445 176.985 177.584 -0.257 0.000 1.072 112 A CA -0.148 51.487 52.037 -0.669 0.000 0.691 112 A CB 1.807 19.799 19.000 -1.681 0.000 1.291 112 A HN 2.376 nan 8.150 nan 0.000 0.404 113 V N -2.093 117.672 119.914 -0.249 0.000 3.253 113 V HA 0.793 4.913 4.120 0.000 0.000 0.300 113 V C -1.019 175.022 176.094 -0.087 0.000 1.398 113 V CA -0.885 61.394 62.300 -0.035 0.000 1.067 113 V CB 1.210 33.028 31.823 -0.010 0.000 1.102 113 V HN 0.954 nan 8.190 nan 0.000 0.455 114 V N 1.970 121.903 119.914 0.031 0.000 2.364 114 V HA 0.376 4.496 4.120 0.000 0.000 0.272 114 V C -0.152 175.941 176.094 -0.002 0.000 1.036 114 V CA 0.096 62.401 62.300 0.010 0.000 0.880 114 V CB 0.987 32.855 31.823 0.076 0.000 0.991 114 V HN 0.994 nan 8.190 nan 0.000 0.460 115 D N 5.141 125.531 120.400 -0.017 0.000 2.365 115 D HA 0.147 4.787 4.640 0.000 0.000 0.237 115 D C 1.297 177.598 176.300 0.002 0.000 1.190 115 D CA -0.244 53.752 54.000 -0.007 0.000 0.867 115 D CB 0.760 41.556 40.800 -0.006 0.000 1.050 115 D HN 0.397 nan 8.370 nan 0.000 0.491 116 R N 2.003 122.505 120.500 0.004 0.000 2.127 116 R HA -0.135 4.205 4.340 0.000 0.000 0.238 116 R C 1.940 178.244 176.300 0.006 0.000 1.134 116 R CA 0.875 56.978 56.100 0.006 0.000 0.975 116 R CB -0.200 30.102 30.300 0.003 0.000 0.865 116 R HN 0.379 nan 8.270 nan 0.000 0.447 117 S N 0.505 116.208 115.700 0.005 0.000 2.355 117 S HA -0.098 4.372 4.470 0.000 0.000 0.222 117 S C 1.853 176.458 174.600 0.009 0.000 1.031 117 S CA 1.718 59.922 58.200 0.006 0.000 0.993 117 S CB -0.008 63.195 63.200 0.005 0.000 0.859 117 S HN 0.449 nan 8.310 nan 0.000 0.453 118 S N 0.418 116.124 115.700 0.010 0.000 2.575 118 S HA 0.324 4.794 4.470 0.000 0.000 0.215 118 S C 0.472 175.081 174.600 0.014 0.000 0.966 118 S CA -0.249 57.959 58.200 0.014 0.000 0.911 118 S CB -0.330 62.880 63.200 0.017 0.000 0.780 118 S HN 0.600 nan 8.310 nan 0.000 0.514 119 R N 1.001 121.508 120.500 0.012 0.000 3.336 119 R HA -0.107 4.233 4.340 0.000 0.000 0.260 119 R C -0.836 175.472 176.300 0.013 0.000 1.032 119 R CA 0.453 56.561 56.100 0.014 0.000 0.693 119 R CB -1.435 28.874 30.300 0.016 0.000 1.134 119 R HN 0.361 nan 8.270 nan 0.000 0.433 120 R N -0.595 119.908 120.500 0.005 0.000 2.799 120 R HA 0.442 4.782 4.340 0.000 0.000 0.270 120 R C -0.511 175.766 176.300 -0.039 0.000 1.010 120 R CA -1.063 55.035 56.100 -0.003 0.000 0.916 120 R CB 1.499 31.805 30.300 0.010 0.000 1.228 120 R HN -0.035 nan 8.270 nan 0.000 0.469 121 V N 2.153 122.019 119.914 -0.081 0.000 2.408 121 V HA 0.264 4.384 4.120 0.000 0.000 0.267 121 V C 0.030 176.044 176.094 -0.134 0.000 1.047 121 V CA -0.480 61.678 62.300 -0.235 0.000 0.937 121 V CB 1.377 32.941 31.823 -0.432 0.000 0.999 121 V HN 0.342 nan 8.190 nan 0.000 0.472 122 V N 6.137 125.960 119.914 -0.152 0.000 2.513 122 V HA 0.511 4.631 4.120 0.000 0.000 0.299 122 V C -0.457 175.601 176.094 -0.060 0.000 1.035 122 V CA -0.596 61.693 62.300 -0.018 0.000 0.889 122 V CB 1.688 33.508 31.823 -0.005 0.000 0.988 122 V HN 0.620 nan 8.190 nan 0.000 0.440 123 F N 4.434 124.394 119.950 0.016 0.000 2.450 123 F HA 0.733 5.260 4.527 0.000 0.000 0.332 123 F C 0.275 176.146 175.800 0.118 0.000 1.093 123 F CA -0.520 57.526 58.000 0.076 0.000 1.003 123 F CB 1.837 40.954 39.000 0.196 0.000 1.151 123 F HN 0.293 nan 8.300 nan 0.000 0.474 124 M N 3.522 123.295 119.600 0.288 0.000 2.326 124 M HA 0.756 5.236 4.480 0.000 0.000 0.306 124 M C -0.907 175.618 176.300 0.374 0.000 1.054 124 M CA -0.706 54.764 55.300 0.283 0.000 0.922 124 M CB 2.240 34.977 32.600 0.228 0.000 1.632 124 M HN 0.560 nan 8.290 nan 0.000 0.436 125 A N 1.711 124.736 122.820 0.341 0.000 2.401 125 A HA 0.961 5.281 4.320 0.000 0.000 0.310 125 A C -0.869 176.889 177.584 0.290 0.000 1.075 125 A CA -0.667 51.595 52.037 0.374 0.000 0.746 125 A CB 2.055 21.277 19.000 0.371 0.000 1.277 125 A HN 0.761 nan 8.150 nan 0.000 0.425 126 S N -0.888 114.985 115.700 0.288 0.000 2.565 126 S HA 0.545 5.016 4.470 0.000 0.000 0.269 126 S C 0.595 175.289 174.600 0.157 0.000 1.153 126 S CA 0.349 58.642 58.200 0.156 0.000 0.835 126 S CB 1.187 64.406 63.200 0.032 0.000 1.122 126 S HN 1.481 nan 8.310 nan 0.000 0.462 127 T N -0.199 114.412 114.554 0.095 0.000 3.081 127 T HA 0.251 4.601 4.350 0.000 0.000 0.250 127 T C 0.158 174.894 174.700 0.061 0.000 1.100 127 T CA 0.176 62.323 62.100 0.079 0.000 1.038 127 T CB -0.138 68.766 68.868 0.060 0.000 0.962 127 T HN 0.463 nan 8.240 nan 0.000 0.516 128 E N 2.593 122.817 120.200 0.039 0.000 2.261 128 E HA 0.328 4.678 4.350 0.000 0.000 0.308 128 E C 0.720 177.357 176.600 0.061 0.000 1.400 128 E CA -0.283 56.128 56.400 0.018 0.000 1.542 128 E CB -0.163 29.511 29.700 -0.044 0.000 1.369 128 E HN 0.616 nan 8.360 nan 0.000 0.493 129 G N -0.745 108.115 108.800 0.099 0.000 2.527 129 G HA2 0.371 4.331 3.960 0.000 0.000 0.248 129 G HA3 0.371 4.331 3.960 0.000 0.000 0.248 129 G C 0.940 175.900 174.900 0.100 0.000 1.231 129 G CA 0.045 45.227 45.100 0.137 0.000 0.838 129 G HN 0.411 nan 8.290 nan 0.000 0.570 130 G N -1.185 107.686 108.800 0.118 0.000 2.136 130 G HA2 -0.073 3.888 3.960 0.000 0.000 0.242 130 G HA3 -0.073 3.888 3.960 0.000 0.000 0.242 130 G C 0.035 174.979 174.900 0.074 0.000 0.989 130 G CA 0.368 45.522 45.100 0.090 0.000 0.682 130 G HN 1.424 nan 8.290 nan 0.000 0.522 131 V N -0.447 119.507 119.914 0.067 0.000 2.876 131 V HA 0.527 4.647 4.120 0.000 0.000 0.312 131 V C 0.439 176.544 176.094 0.018 0.000 1.085 131 V CA -1.144 61.175 62.300 0.030 0.000 0.945 131 V CB 2.048 33.867 31.823 -0.007 0.000 1.017 131 V HN 0.374 nan 8.190 nan 0.000 0.428 132 E N 1.401 121.613 120.200 0.020 0.000 2.493 132 E HA 0.009 4.359 4.350 0.000 0.000 0.255 132 E C 0.815 177.370 176.600 -0.075 0.000 0.999 132 E CA -0.126 56.283 56.400 0.015 0.000 0.934 132 E CB 0.747 30.467 29.700 0.033 0.000 0.940 132 E HN 0.622 nan 8.360 nan 0.000 0.473 133 I N 4.905 125.383 120.570 -0.153 0.000 2.530 133 I HA -0.227 3.943 4.170 0.000 0.000 0.257 133 I C 1.239 177.239 176.117 -0.194 0.000 1.179 133 I CA 1.568 62.674 61.300 -0.323 0.000 1.440 133 I CB 0.016 37.632 38.000 -0.641 0.000 1.087 133 I HN 0.599 nan 8.210 nan 0.000 0.440 134 E N -0.158 119.979 120.200 -0.105 0.000 2.285 134 E HA -0.127 4.223 4.350 0.000 0.000 0.194 134 E C 2.066 178.621 176.600 -0.075 0.000 0.997 134 E CA 0.601 56.955 56.400 -0.078 0.000 0.845 134 E CB -0.093 29.581 29.700 -0.043 0.000 0.782 134 E HN 0.417 nan 8.360 nan 0.000 0.491 135 K N 0.438 120.794 120.400 -0.074 0.000 1.984 135 K HA -0.104 4.216 4.320 0.000 0.000 0.209 135 K C 2.131 178.685 176.600 -0.076 0.000 1.046 135 K CA 1.363 57.611 56.287 -0.065 0.000 0.934 135 K CB -0.299 32.166 32.500 -0.057 0.000 0.717 135 K HN -0.006 nan 8.250 nan 0.000 0.438 136 V N 1.628 121.480 119.914 -0.104 0.000 2.278 136 V HA -0.317 3.803 4.120 0.000 0.000 0.251 136 V C 2.357 178.377 176.094 -0.122 0.000 1.062 136 V CA 2.221 64.446 62.300 -0.125 0.000 1.038 136 V CB -0.849 30.870 31.823 -0.174 0.000 0.646 136 V HN 0.413 nan 8.190 nan 0.000 0.447 137 A N -1.256 121.490 122.820 -0.123 0.000 2.067 137 A HA -0.201 4.119 4.320 0.000 0.000 0.219 137 A C 2.283 179.831 177.584 -0.061 0.000 1.158 137 A CA 1.764 53.741 52.037 -0.099 0.000 0.661 137 A CB -0.324 18.618 19.000 -0.097 0.000 0.801 137 A HN 0.664 nan 8.150 nan 0.000 0.452 138 E N -0.633 119.536 120.200 -0.052 0.000 2.099 138 E HA -0.067 4.283 4.350 0.000 0.000 0.191 138 E C 1.845 178.434 176.600 -0.018 0.000 0.962 138 E CA 0.583 56.964 56.400 -0.031 0.000 0.826 138 E CB 0.066 29.747 29.700 -0.032 0.000 0.788 138 E HN 0.711 nan 8.360 nan 0.000 0.461 139 E N -0.294 119.892 120.200 -0.023 0.000 2.051 139 E HA -0.064 4.287 4.350 0.000 0.000 0.189 139 E C 0.787 177.402 176.600 0.026 0.000 0.979 139 E CA 1.437 57.835 56.400 -0.003 0.000 0.803 139 E CB 0.340 30.033 29.700 -0.012 0.000 0.761 139 E HN 0.161 nan 8.360 nan 0.000 0.451 140 T N -1.411 113.135 114.554 -0.014 0.000 3.516 140 T HA 0.202 4.553 4.350 0.000 0.000 0.245 140 T C -2.110 172.505 174.700 -0.141 0.000 1.077 140 T CA -1.475 60.611 62.100 -0.025 0.000 1.222 140 T CB 0.800 69.574 68.868 -0.157 0.000 1.045 140 T HN -0.124 nan 8.240 nan 0.000 0.585 141 P HA -0.247 nan 4.420 nan 0.000 0.219 141 P C 1.270 178.529 177.300 -0.068 0.000 1.145 141 P CA 1.431 64.505 63.100 -0.043 0.000 0.813 141 P CB -0.259 31.447 31.700 0.010 0.000 0.771 142 H N -1.308 117.718 119.070 -0.073 0.000 2.556 142 H HA 0.147 4.703 4.556 0.000 0.000 0.268 142 H C 1.476 176.722 175.328 -0.138 0.000 0.996 142 H CA 0.124 56.128 56.048 -0.074 0.000 1.157 142 H CB -0.820 28.927 29.762 -0.025 0.000 1.355 142 H HN 0.214 nan 8.280 nan 0.000 0.597 143 L N 1.022 121.870 121.223 -0.625 0.000 2.700 143 L HA 0.332 4.672 4.340 0.000 0.000 0.234 143 L C 0.004 176.576 176.870 -0.496 0.000 1.156 143 L CA 0.034 54.568 54.840 -0.511 0.000 0.946 143 L CB 0.298 42.083 42.059 -0.456 0.000 1.216 143 L HN 0.100 nan 8.230 nan 0.000 0.493 144 I N -0.412 119.852 120.570 -0.509 0.000 2.389 144 I HA 0.280 4.450 4.170 0.000 0.000 0.288 144 I C -0.371 175.459 176.117 -0.480 0.000 0.999 144 I CA -0.547 60.519 61.300 -0.390 0.000 1.129 144 I CB 1.372 39.249 38.000 -0.205 0.000 1.288 144 I HN 0.026 nan 8.210 nan 0.000 0.444 145 H N 5.750 124.845 119.070 0.041 0.000 2.499 145 H HA 0.609 5.165 4.556 0.000 0.000 0.340 145 H C -0.828 174.549 175.328 0.081 0.000 1.148 145 H CA -0.832 55.245 56.048 0.049 0.000 1.215 145 H CB 1.940 31.722 29.762 0.033 0.000 1.529 145 H HN 0.450 nan 8.280 nan 0.000 0.510 146 K N 0.962 121.467 120.400 0.175 0.000 2.482 146 K HA 0.606 4.926 4.320 0.000 0.000 0.257 146 K C -0.853 175.829 176.600 0.136 0.000 0.969 146 K CA -0.952 55.427 56.287 0.154 0.000 0.842 146 K CB 3.100 35.664 32.500 0.107 0.000 1.359 146 K HN 0.397 nan 8.250 nan 0.000 0.441 147 V N -2.610 117.395 119.914 0.151 0.000 3.159 147 V HA 0.951 5.071 4.120 0.000 0.000 0.308 147 V C -1.437 174.745 176.094 0.147 0.000 1.190 147 V CA -1.089 61.278 62.300 0.112 0.000 1.037 147 V CB 1.789 33.628 31.823 0.028 0.000 1.060 147 V HN 0.879 nan 8.190 nan 0.000 0.437 148 A N 2.862 125.749 122.820 0.111 0.000 2.343 148 A HA 0.808 5.128 4.320 0.000 0.000 0.308 148 A C -0.597 177.039 177.584 0.088 0.000 1.092 148 A CA -0.772 51.325 52.037 0.101 0.000 0.751 148 A CB 1.139 20.180 19.000 0.068 0.000 1.203 148 A HN 1.053 nan 8.150 nan 0.000 0.452 149 L N 2.571 123.847 121.223 0.088 0.000 2.462 149 L HA 0.089 4.429 4.340 0.000 0.000 0.272 149 L C 0.263 177.155 176.870 0.037 0.000 1.166 149 L CA -0.194 54.678 54.840 0.053 0.000 0.880 149 L CB 0.343 42.419 42.059 0.028 0.000 1.142 149 L HN 0.696 nan 8.230 nan 0.000 0.473 150 D N 6.687 127.110 120.400 0.039 0.000 2.339 150 D HA 0.086 4.726 4.640 0.000 0.000 0.256 150 D C -1.393 174.927 176.300 0.033 0.000 1.214 150 D CA -1.548 52.478 54.000 0.043 0.000 0.877 150 D CB 1.760 42.596 40.800 0.059 0.000 1.111 150 D HN 0.315 nan 8.370 nan 0.000 0.478 151 P HA -0.157 nan 4.420 nan 0.000 0.219 151 P C 1.611 178.929 177.300 0.030 0.000 1.146 151 P CA 0.299 63.416 63.100 0.029 0.000 0.808 151 P CB 0.452 32.170 31.700 0.029 0.000 0.779 152 L N 0.649 121.891 121.223 0.033 0.000 2.056 152 L HA -0.069 4.271 4.340 0.000 0.000 0.207 152 L C 2.257 179.147 176.870 0.033 0.000 1.078 152 L CA 2.751 57.611 54.840 0.033 0.000 0.749 152 L CB -1.508 40.572 42.059 0.035 0.000 0.901 152 L HN 0.081 nan 8.230 nan 0.000 0.433 153 T N -3.813 110.764 114.554 0.038 0.000 3.023 153 T HA 0.529 4.880 4.350 0.000 0.000 0.249 153 T C 0.996 175.711 174.700 0.025 0.000 1.050 153 T CA 0.322 62.445 62.100 0.038 0.000 1.088 153 T CB -0.202 68.699 68.868 0.056 0.000 0.946 153 T HN 0.787 nan 8.240 nan 0.000 0.480 154 G N 2.431 111.242 108.800 0.018 0.000 2.712 154 G HA2 0.036 3.996 3.960 0.000 0.000 0.683 154 G HA3 0.036 3.996 3.960 0.000 0.000 0.683 154 G C -3.018 171.872 174.900 -0.017 0.000 1.320 154 G CA -0.657 44.443 45.100 -0.000 0.000 0.847 154 G HN 0.447 nan 8.290 nan 0.000 0.553 155 P HA 0.347 nan 4.420 nan 0.000 0.267 155 P C -0.322 176.965 177.300 -0.021 0.000 1.205 155 P CA 0.178 63.241 63.100 -0.062 0.000 0.765 155 P CB 0.738 32.277 31.700 -0.268 0.000 0.828 156 M N 4.692 124.267 119.600 -0.042 0.000 2.578 156 M HA 0.321 4.802 4.480 0.000 0.000 0.321 156 M C -1.727 174.506 176.300 -0.112 0.000 1.182 156 M CA -2.885 52.353 55.300 -0.105 0.000 0.965 156 M CB 1.204 33.669 32.600 -0.226 0.000 1.694 156 M HN 0.065 nan 8.290 nan 0.000 0.461 157 P HA -0.139 nan 4.420 nan 0.000 0.217 157 P C 1.339 178.594 177.300 -0.076 0.000 1.150 157 P CA 1.409 64.499 63.100 -0.016 0.000 0.832 157 P CB -0.285 31.437 31.700 0.037 0.000 0.787 158 Y N 0.493 120.777 120.300 -0.027 0.000 2.207 158 Y HA -0.214 4.336 4.550 0.000 0.000 0.287 158 Y C 1.857 177.683 175.900 -0.123 0.000 1.156 158 Y CA 1.178 59.252 58.100 -0.044 0.000 1.182 158 Y CB -1.929 36.523 38.460 -0.014 0.000 0.979 158 Y HN 0.044 nan 8.280 nan 0.000 0.521 159 Q N 0.579 119.962 119.800 -0.696 0.000 2.167 159 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 159 Q C 2.579 178.075 176.000 -0.840 0.000 0.970 159 Q CA 1.033 56.433 55.803 -0.672 0.000 0.855 159 Q CB -0.427 27.855 28.738 -0.760 0.000 0.911 159 Q HN 0.701 nan 8.270 nan 0.000 0.438 160 G N 1.292 109.537 108.800 -0.925 0.000 2.414 160 G HA2 -0.249 3.712 3.960 0.000 0.000 0.215 160 G HA3 -0.249 3.712 3.960 0.000 0.000 0.215 160 G C 1.436 176.156 174.900 -0.301 0.000 1.188 160 G CA 0.427 45.071 45.100 -0.761 0.000 0.783 160 G HN 0.151 nan 8.290 nan 0.000 0.537 161 R N 0.174 120.533 120.500 -0.234 0.000 2.083 161 R HA -0.078 4.262 4.340 0.000 0.000 0.237 161 R C 2.496 178.636 176.300 -0.267 0.000 1.137 161 R CA 1.555 57.484 56.100 -0.285 0.000 0.951 161 R CB -0.358 29.893 30.300 -0.081 0.000 0.851 161 R HN 0.546 nan 8.270 nan 0.000 0.434 162 E N 0.811 120.961 120.200 -0.085 0.000 2.065 162 E HA -0.248 4.102 4.350 0.000 0.000 0.201 162 E C 1.903 178.427 176.600 -0.127 0.000 1.016 162 E CA 1.655 58.049 56.400 -0.011 0.000 0.818 162 E CB -0.165 29.537 29.700 0.004 0.000 0.749 162 E HN 0.273 nan 8.360 nan 0.000 0.453 163 L N 0.028 121.119 121.223 -0.221 0.000 2.017 163 L HA -0.167 4.173 4.340 0.000 0.000 0.208 163 L C 2.705 179.244 176.870 -0.551 0.000 1.073 163 L CA 0.986 55.670 54.840 -0.261 0.000 0.745 163 L CB -0.654 41.348 42.059 -0.095 0.000 0.894 163 L HN 0.283 nan 8.230 nan 0.000 0.432 164 A N 0.192 122.525 122.820 -0.812 0.000 1.892 164 A HA -0.247 4.073 4.320 0.000 0.000 0.218 164 A C 2.013 179.214 177.584 -0.637 0.000 1.188 164 A CA 1.891 53.300 52.037 -1.046 0.000 0.631 164 A CB -0.808 17.671 19.000 -0.869 0.000 0.822 164 A HN 0.304 nan 8.150 nan 0.000 0.447 165 F N -0.085 119.687 119.950 -0.297 0.000 2.163 165 F HA -0.007 4.520 4.527 0.000 0.000 0.297 165 F C 2.224 177.881 175.800 -0.239 0.000 1.094 165 F CA 1.374 59.246 58.000 -0.214 0.000 1.290 165 F CB -0.453 38.455 39.000 -0.154 0.000 1.017 165 F HN 0.129 nan 8.300 nan 0.000 0.483 166 K N 0.122 120.442 120.400 -0.134 0.000 2.280 166 K HA -0.107 4.213 4.320 0.000 0.000 0.202 166 K C 1.753 178.170 176.600 -0.305 0.000 1.047 166 K CA 0.899 56.989 56.287 -0.327 0.000 0.942 166 K CB -0.321 31.783 32.500 -0.661 0.000 0.739 166 K HN 0.309 nan 8.250 nan 0.000 0.457 167 L N -0.521 120.559 121.223 -0.238 0.000 2.558 167 L HA 0.092 4.432 4.340 0.000 0.000 0.225 167 L C 0.914 177.729 176.870 -0.090 0.000 1.128 167 L CA 0.221 54.977 54.840 -0.140 0.000 0.868 167 L CB 0.132 42.067 42.059 -0.207 0.000 1.006 167 L HN 0.339 nan 8.230 nan 0.000 0.454 168 G N 0.959 109.712 108.800 -0.078 0.000 2.212 168 G HA2 -0.246 3.714 3.960 0.000 0.000 0.255 168 G HA3 -0.246 3.714 3.960 0.000 0.000 0.255 168 G C -0.035 174.853 174.900 -0.020 0.000 1.062 168 G CA -0.161 44.930 45.100 -0.016 0.000 0.815 168 G HN 0.199 nan 8.290 nan 0.000 0.497 169 L N -0.422 120.756 121.223 -0.074 0.000 2.416 169 L HA 0.832 5.172 4.340 0.000 0.000 0.262 169 L C 0.653 177.519 176.870 -0.007 0.000 1.093 169 L CA -0.790 54.003 54.840 -0.078 0.000 0.801 169 L CB 1.214 43.164 42.059 -0.182 0.000 1.191 169 L HN 0.564 nan 8.230 nan 0.000 0.459 170 E N -0.249 119.957 120.200 0.011 0.000 2.390 170 E HA 0.646 4.996 4.350 0.000 0.000 0.280 170 E C -0.277 176.346 176.600 0.039 0.000 0.992 170 E CA -0.579 55.865 56.400 0.073 0.000 0.790 170 E CB 1.859 31.615 29.700 0.093 0.000 1.248 170 E HN 0.724 nan 8.360 nan 0.000 0.447 171 G N 2.569 111.404 108.800 0.057 0.000 2.498 171 G HA2 -0.413 3.547 3.960 0.000 0.000 0.251 171 G HA3 -0.413 3.547 3.960 0.000 0.000 0.251 171 G C 0.648 175.558 174.900 0.017 0.000 1.170 171 G CA 0.375 45.496 45.100 0.036 0.000 0.944 171 G HN 0.834 nan 8.290 nan 0.000 0.567 172 K N 0.693 121.101 120.400 0.013 0.000 2.283 172 K HA 0.248 4.568 4.320 0.000 0.000 0.202 172 K C 2.498 179.101 176.600 0.005 0.000 1.048 172 K CA 1.686 57.978 56.287 0.009 0.000 0.948 172 K CB -0.157 32.349 32.500 0.011 0.000 0.742 172 K HN 0.449 nan 8.250 nan 0.000 0.458 173 L N 1.375 122.599 121.223 0.002 0.000 2.275 173 L HA -0.107 4.233 4.340 0.000 0.000 0.215 173 L C 2.214 179.076 176.870 -0.014 0.000 1.119 173 L CA 0.363 55.207 54.840 0.007 0.000 0.790 173 L CB -0.229 41.831 42.059 0.003 0.000 0.919 173 L HN 0.036 nan 8.230 nan 0.000 0.443 174 V N -0.974 118.896 119.914 -0.072 0.000 2.453 174 V HA -0.239 3.881 4.120 0.000 0.000 0.247 174 V C 2.396 178.443 176.094 -0.078 0.000 1.048 174 V CA 1.285 63.479 62.300 -0.177 0.000 1.049 174 V CB -0.327 31.315 31.823 -0.302 0.000 0.672 174 V HN 0.368 nan 8.190 nan 0.000 0.457 175 Q N 0.009 119.791 119.800 -0.030 0.000 2.016 175 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 175 Q C 2.327 178.337 176.000 0.017 0.000 0.978 175 Q CA 1.744 57.545 55.803 -0.004 0.000 0.833 175 Q CB -0.459 28.281 28.738 0.002 0.000 0.895 175 Q HN 0.651 nan 8.270 nan 0.000 0.427 176 Q N -0.857 118.957 119.800 0.023 0.000 2.045 176 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 176 Q C 1.942 177.960 176.000 0.030 0.000 0.991 176 Q CA 1.614 57.428 55.803 0.020 0.000 0.851 176 Q CB -0.379 28.373 28.738 0.024 0.000 0.911 176 Q HN 0.345 nan 8.270 nan 0.000 0.418 177 F N 1.398 121.302 119.950 -0.078 0.000 2.126 177 F HA -0.228 4.299 4.527 0.000 0.000 0.299 177 F C 2.278 178.042 175.800 -0.060 0.000 1.096 177 F CA 1.797 59.750 58.000 -0.078 0.000 1.255 177 F CB -0.412 38.520 39.000 -0.114 0.000 0.997 177 F HN -0.027 nan 8.300 nan 0.000 0.479 178 T N 0.393 115.054 114.554 0.178 0.000 2.720 178 T HA -0.258 4.092 4.350 0.000 0.000 0.268 178 T C 2.078 176.805 174.700 0.045 0.000 1.037 178 T CA 1.732 63.895 62.100 0.105 0.000 1.144 178 T CB -0.351 68.540 68.868 0.037 0.000 0.864 178 T HN 0.229 nan 8.240 nan 0.000 0.444 179 K N 0.544 120.939 120.400 -0.008 0.000 2.097 179 K HA -0.004 4.317 4.320 0.000 0.000 0.206 179 K C 2.253 178.792 176.600 -0.102 0.000 1.049 179 K CA 1.053 57.316 56.287 -0.038 0.000 0.933 179 K CB -0.241 32.240 32.500 -0.031 0.000 0.717 179 K HN 0.349 nan 8.250 nan 0.000 0.442 180 I N 0.425 120.892 120.570 -0.172 0.000 2.252 180 I HA -0.246 3.924 4.170 0.000 0.000 0.245 180 I C 2.249 178.178 176.117 -0.313 0.000 1.102 180 I CA 0.869 62.008 61.300 -0.268 0.000 1.385 180 I CB -0.316 37.465 38.000 -0.364 0.000 1.064 180 I HN 0.143 nan 8.210 nan 0.000 0.414 181 F N 1.654 121.308 119.950 -0.494 0.000 2.095 181 F HA -0.268 4.259 4.527 0.000 0.000 0.298 181 F C 2.497 178.047 175.800 -0.416 0.000 1.104 181 F CA 1.714 59.400 58.000 -0.523 0.000 1.232 181 F CB -0.198 38.509 39.000 -0.488 0.000 0.987 181 F HN -0.088 nan 8.300 nan 0.000 0.475 182 M N 0.753 120.142 119.600 -0.353 0.000 2.159 182 M HA -0.071 4.409 4.480 0.000 0.000 0.263 182 M C 2.488 178.599 176.300 -0.315 0.000 1.063 182 M CA 1.407 56.485 55.300 -0.370 0.000 1.110 182 M CB -2.248 30.292 32.600 -0.100 0.000 1.374 182 M HN 0.373 nan 8.290 nan 0.000 0.411 183 G N 0.429 109.092 108.800 -0.229 0.000 2.464 183 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 183 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 183 G C 1.646 176.428 174.900 -0.195 0.000 1.218 183 G CA 0.369 45.387 45.100 -0.138 0.000 0.794 183 G HN 0.391 nan 8.290 nan 0.000 0.542 184 L N 0.951 122.041 121.223 -0.222 0.000 2.021 184 L HA -0.204 4.136 4.340 0.000 0.000 0.215 184 L C 3.449 180.334 176.870 0.024 0.000 1.074 184 L CA 1.355 56.139 54.840 -0.093 0.000 0.760 184 L CB -0.604 41.463 42.059 0.013 0.000 0.889 184 L HN 0.326 nan 8.230 nan 0.000 0.433 185 A N -0.489 122.202 122.820 -0.216 0.000 1.908 185 A HA -0.219 4.101 4.320 0.000 0.000 0.218 185 A C 2.368 179.914 177.584 -0.064 0.000 1.181 185 A CA 2.482 54.399 52.037 -0.200 0.000 0.627 185 A CB -0.934 17.537 19.000 -0.883 0.000 0.818 185 A HN 0.424 nan 8.150 nan 0.000 0.445 186 T N 0.422 114.900 114.554 -0.127 0.000 2.701 186 T HA -0.092 4.258 4.350 0.000 0.000 0.263 186 T C 1.824 176.496 174.700 -0.047 0.000 1.040 186 T CA 1.460 63.536 62.100 -0.039 0.000 1.147 186 T CB -0.451 68.423 68.868 0.010 0.000 0.865 186 T HN 0.419 nan 8.240 nan 0.000 0.426 187 I N 0.404 120.837 120.570 -0.229 0.000 2.185 187 I HA -0.227 3.943 4.170 0.000 0.000 0.246 187 I C 2.177 178.204 176.117 -0.151 0.000 1.088 187 I CA 1.576 62.630 61.300 -0.410 0.000 1.347 187 I CB -0.513 37.166 38.000 -0.536 0.000 1.041 187 I HN 0.151 nan 8.210 nan 0.000 0.415 188 F N 1.663 121.524 119.950 -0.148 0.000 2.046 188 F HA -0.241 4.286 4.527 0.000 0.000 0.297 188 F C 2.329 178.081 175.800 -0.080 0.000 1.123 188 F CA 1.807 59.747 58.000 -0.100 0.000 1.199 188 F CB -0.400 38.567 39.000 -0.056 0.000 0.972 188 F HN -0.125 nan 8.300 nan 0.000 0.474 189 L N -0.375 121.013 121.223 0.275 0.000 2.017 189 L HA -0.207 4.133 4.340 0.000 0.000 0.208 189 L C 2.419 179.319 176.870 0.050 0.000 1.073 189 L CA 1.742 56.683 54.840 0.168 0.000 0.745 189 L CB -0.846 41.281 42.059 0.113 0.000 0.894 189 L HN 0.171 nan 8.230 nan 0.000 0.432 190 E N -0.136 120.080 120.200 0.027 0.000 2.106 190 E HA -0.140 4.210 4.350 0.000 0.000 0.192 190 E C 1.589 178.168 176.600 -0.035 0.000 0.984 190 E CA 0.706 57.116 56.400 0.017 0.000 0.806 190 E CB 0.206 29.956 29.700 0.084 0.000 0.750 190 E HN 0.285 nan 8.360 nan 0.000 0.458 191 R N 0.863 121.308 120.500 -0.092 0.000 2.427 191 R HA 0.072 4.412 4.340 0.000 0.000 0.262 191 R C -0.457 175.722 176.300 -0.202 0.000 0.943 191 R CA -0.038 55.980 56.100 -0.137 0.000 1.081 191 R CB -0.294 29.908 30.300 -0.163 0.000 1.166 191 R HN 0.082 nan 8.270 nan 0.000 0.534 192 D N 1.535 121.818 120.400 -0.196 0.000 2.737 192 D HA -0.185 4.455 4.640 0.000 0.000 0.238 192 D C -0.363 175.723 176.300 -0.356 0.000 1.157 192 D CA 0.746 54.611 54.000 -0.226 0.000 0.694 192 D CB -0.714 39.968 40.800 -0.198 0.000 1.021 192 D HN 0.230 nan 8.370 nan 0.000 0.420 193 L N -0.380 120.463 121.223 -0.634 0.000 2.439 193 L HA 0.415 4.755 4.340 0.000 0.000 0.261 193 L C 1.675 178.007 176.870 -0.897 0.000 1.153 193 L CA -0.035 54.295 54.840 -0.849 0.000 0.808 193 L CB 1.043 42.428 42.059 -1.124 0.000 1.126 193 L HN 0.149 nan 8.230 nan 0.000 0.460 194 A N 2.124 124.628 122.820 -0.527 0.000 2.127 194 A HA 0.323 4.643 4.320 0.000 0.000 0.204 194 A C 0.032 177.579 177.584 -0.061 0.000 1.243 194 A CA 0.310 52.220 52.037 -0.212 0.000 0.887 194 A CB 0.676 19.595 19.000 -0.135 0.000 0.933 194 A HN 0.445 nan 8.150 nan 0.000 0.479 195 L N -0.051 121.080 121.223 -0.152 0.000 2.549 195 L HA 0.592 4.932 4.340 0.000 0.000 0.259 195 L C -2.386 174.460 176.870 -0.040 0.000 0.934 195 L CA -0.309 54.532 54.840 0.002 0.000 0.865 195 L CB 1.500 43.542 42.059 -0.028 0.000 1.352 195 L HN 0.145 nan 8.230 nan 0.000 0.410 196 I N 3.121 123.704 120.570 0.022 0.000 2.498 196 I HA 0.474 4.644 4.170 0.000 0.000 0.290 196 I C -0.661 175.423 176.117 -0.054 0.000 1.032 196 I CA -0.422 60.868 61.300 -0.016 0.000 1.073 196 I CB 2.474 40.478 38.000 0.007 0.000 1.251 196 I HN 0.657 nan 8.210 nan 0.000 0.426 197 E N 6.655 126.827 120.200 -0.046 0.000 2.343 197 E HA 0.351 4.701 4.350 0.000 0.000 0.260 197 E C -1.331 175.202 176.600 -0.113 0.000 0.908 197 E CA -0.538 55.799 56.400 -0.104 0.000 0.814 197 E CB 1.435 31.134 29.700 -0.001 0.000 1.302 197 E HN 0.386 nan 8.360 nan 0.000 0.408 198 I N 3.717 124.142 120.570 -0.241 0.000 2.282 198 I HA 0.306 4.476 4.170 0.000 0.000 0.290 198 I C -0.229 175.767 176.117 -0.202 0.000 1.090 198 I CA -0.504 60.695 61.300 -0.169 0.000 1.231 198 I CB 0.077 37.954 38.000 -0.206 0.000 1.434 198 I HN 0.362 nan 8.210 nan 0.000 0.487 199 N N 8.982 127.650 118.700 -0.053 0.000 2.577 199 N HA 0.444 5.184 4.740 0.000 0.000 0.275 199 N C -2.864 172.690 175.510 0.074 0.000 1.091 199 N CA -1.150 51.933 53.050 0.055 0.000 0.843 199 N CB 2.614 41.219 38.487 0.198 0.000 1.295 199 N HN 0.255 nan 8.380 nan 0.000 0.530 200 P HA 0.313 nan 4.420 nan 0.000 0.287 200 P C -0.948 176.365 177.300 0.021 0.000 1.270 200 P CA -0.787 62.349 63.100 0.059 0.000 0.844 200 P CB 1.879 33.620 31.700 0.069 0.000 1.068 201 L N 3.433 124.665 121.223 0.014 0.000 2.255 201 L HA 0.326 4.666 4.340 0.000 0.000 0.289 201 L C -0.751 176.139 176.870 0.034 0.000 1.046 201 L CA -0.465 54.371 54.840 -0.007 0.000 0.816 201 L CB 0.521 42.571 42.059 -0.015 0.000 1.197 201 L HN 0.051 nan 8.230 nan 0.000 0.427 202 V N 6.379 126.307 119.914 0.024 0.000 2.617 202 V HA 0.430 4.550 4.120 0.000 0.000 0.298 202 V C 0.326 176.439 176.094 0.032 0.000 1.048 202 V CA -0.496 61.823 62.300 0.032 0.000 0.964 202 V CB 1.845 33.683 31.823 0.026 0.000 1.004 202 V HN 0.614 nan 8.190 nan 0.000 0.466 203 I N 3.600 124.191 120.570 0.034 0.000 2.330 203 I HA 0.296 4.466 4.170 0.000 0.000 0.289 203 I C 0.596 176.726 176.117 0.021 0.000 1.001 203 I CA -0.308 61.010 61.300 0.030 0.000 1.193 203 I CB 1.868 39.886 38.000 0.031 0.000 1.345 203 I HN 0.739 nan 8.210 nan 0.000 0.461 204 T N 1.706 116.270 114.554 0.016 0.000 2.899 204 T HA 0.233 4.583 4.350 0.000 0.000 0.295 204 T C 0.997 175.703 174.700 0.010 0.000 1.033 204 T CA -0.644 61.463 62.100 0.012 0.000 1.084 204 T CB 1.511 70.384 68.868 0.008 0.000 0.979 204 T HN 0.534 nan 8.240 nan 0.000 0.532 205 K N 0.650 121.054 120.400 0.006 0.000 2.113 205 K HA -0.175 4.146 4.320 0.000 0.000 0.208 205 K C 2.060 178.663 176.600 0.004 0.000 1.047 205 K CA 1.622 57.912 56.287 0.005 0.000 0.928 205 K CB -0.177 32.324 32.500 0.001 0.000 0.716 205 K HN 0.558 nan 8.250 nan 0.000 0.446 206 Q N -0.683 119.119 119.800 0.004 0.000 2.515 206 Q HA 0.076 4.416 4.340 0.000 0.000 0.214 206 Q C 0.768 176.772 176.000 0.006 0.000 0.971 206 Q CA 0.866 56.672 55.803 0.004 0.000 0.952 206 Q CB 0.298 29.038 28.738 0.003 0.000 0.999 206 Q HN 0.466 nan 8.270 nan 0.000 0.524 207 G N -0.101 108.704 108.800 0.008 0.000 2.137 207 G HA2 -0.198 3.762 3.960 0.000 0.000 0.237 207 G HA3 -0.198 3.762 3.960 0.000 0.000 0.237 207 G C -0.634 174.273 174.900 0.012 0.000 1.002 207 G CA 0.083 45.189 45.100 0.010 0.000 0.702 207 G HN 0.308 nan 8.290 nan 0.000 0.515 208 D N -0.487 119.921 120.400 0.012 0.000 2.350 208 D HA 0.593 5.233 4.640 0.000 0.000 0.238 208 D C 0.537 176.845 176.300 0.014 0.000 0.989 208 D CA -0.558 53.449 54.000 0.012 0.000 0.921 208 D CB 1.615 42.419 40.800 0.007 0.000 1.297 208 D HN 0.130 nan 8.370 nan 0.000 0.490 209 L N 1.401 122.632 121.223 0.014 0.000 2.312 209 L HA 0.547 4.887 4.340 0.000 0.000 0.281 209 L C 0.064 176.927 176.870 -0.012 0.000 1.070 209 L CA -0.422 54.425 54.840 0.012 0.000 0.805 209 L CB 1.179 43.251 42.059 0.022 0.000 1.174 209 L HN 0.206 nan 8.230 nan 0.000 0.434 210 I N 1.464 122.025 120.570 -0.016 0.000 2.752 210 I HA 0.259 4.429 4.170 0.000 0.000 0.295 210 I C -1.062 175.034 176.117 -0.036 0.000 1.219 210 I CA -0.484 60.801 61.300 -0.024 0.000 1.030 210 I CB 2.263 40.262 38.000 -0.002 0.000 1.259 210 I HN 0.601 nan 8.210 nan 0.000 0.423 211 C N 7.239 126.505 119.300 -0.057 0.000 2.227 211 C HA 0.204 4.664 4.460 0.000 0.000 0.333 211 C C 1.454 176.461 174.990 0.028 0.000 1.145 211 C CA -0.543 58.440 59.018 -0.059 0.000 1.643 211 C CB -0.364 27.270 27.740 -0.177 0.000 2.185 211 C HN 0.682 nan 8.230 nan 0.000 0.497 212 L N 1.842 123.082 121.223 0.029 0.000 2.109 212 L HA 0.101 4.441 4.340 0.000 0.000 0.207 212 L C 1.030 177.943 176.870 0.071 0.000 1.086 212 L CA 2.032 56.902 54.840 0.049 0.000 0.760 212 L CB -0.319 41.764 42.059 0.040 0.000 0.910 212 L HN 0.677 nan 8.230 nan 0.000 0.437 213 D N -2.224 118.221 120.400 0.075 0.000 2.531 213 D HA 0.593 5.233 4.640 0.000 0.000 0.244 213 D C -0.799 175.579 176.300 0.129 0.000 1.090 213 D CA -0.047 54.005 54.000 0.087 0.000 0.989 213 D CB 2.364 43.202 40.800 0.064 0.000 1.433 213 D HN 0.034 nan 8.370 nan 0.000 0.492 214 G N 0.681 109.556 108.800 0.125 0.000 2.753 214 G HA2 0.497 4.457 3.960 0.000 0.000 0.297 214 G HA3 0.497 4.457 3.960 0.000 0.000 0.297 214 G C -1.553 173.373 174.900 0.044 0.000 1.430 214 G CA -0.603 44.602 45.100 0.175 0.000 1.040 214 G HN 0.344 nan 8.290 nan 0.000 0.530 215 K N 2.568 122.987 120.400 0.032 0.000 2.613 215 K HA 0.602 4.922 4.320 0.000 0.000 0.248 215 K C -0.918 175.640 176.600 -0.070 0.000 0.959 215 K CA -0.643 55.621 56.287 -0.038 0.000 0.855 215 K CB 1.019 33.507 32.500 -0.019 0.000 1.143 215 K HN 0.388 nan 8.250 nan 0.000 0.437 216 L N 2.644 123.781 121.223 -0.144 0.000 2.334 216 L HA 0.721 5.062 4.340 0.000 0.000 0.273 216 L C 0.288 177.028 176.870 -0.217 0.000 1.013 216 L CA -1.276 53.459 54.840 -0.175 0.000 0.816 216 L CB 2.100 44.030 42.059 -0.215 0.000 1.278 216 L HN 0.794 nan 8.230 nan 0.000 0.431 217 G N 0.975 109.646 108.800 -0.214 0.000 2.590 217 G HA2 0.696 4.656 3.960 0.000 0.000 0.310 217 G HA3 0.696 4.656 3.960 0.000 0.000 0.310 217 G C -1.138 173.612 174.900 -0.250 0.000 1.347 217 G CA -0.339 44.630 45.100 -0.218 0.000 0.963 217 G HN 0.737 nan 8.290 nan 0.000 0.494 218 A N 1.768 124.448 122.820 -0.232 0.000 2.320 218 A HA 0.680 5.000 4.320 0.000 0.000 0.334 218 A C -0.460 177.011 177.584 -0.189 0.000 1.147 218 A CA -0.625 51.268 52.037 -0.239 0.000 0.820 218 A CB 1.455 20.327 19.000 -0.214 0.000 1.218 218 A HN 0.609 nan 8.150 nan 0.000 0.482 219 D N 1.545 121.834 120.400 -0.185 0.000 2.352 219 D HA 0.336 4.976 4.640 0.000 0.000 0.245 219 D C 1.461 177.701 176.300 -0.101 0.000 1.224 219 D CA 0.699 54.624 54.000 -0.124 0.000 0.879 219 D CB 0.867 41.600 40.800 -0.112 0.000 1.057 219 D HN 0.494 nan 8.370 nan 0.000 0.491 220 G N 4.280 113.037 108.800 -0.071 0.000 2.503 220 G HA2 -0.356 3.604 3.960 0.000 0.000 0.221 220 G HA3 -0.356 3.604 3.960 0.000 0.000 0.221 220 G C 1.446 176.341 174.900 -0.008 0.000 1.131 220 G CA 0.347 45.422 45.100 -0.043 0.000 0.756 220 G HN 0.494 nan 8.290 nan 0.000 0.572 221 N N 0.744 119.450 118.700 0.010 0.000 2.443 221 N HA 0.041 4.781 4.740 0.000 0.000 0.184 221 N C 1.964 177.535 175.510 0.103 0.000 1.037 221 N CA 0.965 54.063 53.050 0.081 0.000 0.896 221 N CB -0.113 38.421 38.487 0.079 0.000 0.959 221 N HN 0.376 nan 8.380 nan 0.000 0.442 222 A N -0.470 122.304 122.820 -0.076 0.000 2.303 222 A HA 0.237 4.557 4.320 0.000 0.000 0.217 222 A C 1.907 179.200 177.584 -0.484 0.000 1.205 222 A CA -0.222 51.610 52.037 -0.342 0.000 0.875 222 A CB -0.144 18.683 19.000 -0.288 0.000 0.910 222 A HN 0.146 nan 8.150 nan 0.000 0.501 223 L N -0.411 120.683 121.223 -0.216 0.000 2.137 223 L HA -0.264 4.076 4.340 0.000 0.000 0.213 223 L C 2.447 179.230 176.870 -0.145 0.000 1.085 223 L CA 1.889 56.636 54.840 -0.155 0.000 0.760 223 L CB -0.910 41.116 42.059 -0.054 0.000 0.893 223 L HN 0.729 nan 8.230 nan 0.000 0.434 224 F N 1.423 121.358 119.950 -0.024 0.000 2.346 224 F HA -0.189 4.338 4.527 0.000 0.000 0.301 224 F C 2.058 177.848 175.800 -0.018 0.000 1.070 224 F CA 1.019 59.008 58.000 -0.019 0.000 1.407 224 F CB -0.728 38.263 39.000 -0.016 0.000 1.072 224 F HN 0.118 nan 8.300 nan 0.000 0.543 225 R N -0.299 119.815 120.500 -0.642 0.000 2.596 225 R HA 0.297 4.637 4.340 0.000 0.000 0.369 225 R C -0.254 175.898 176.300 -0.246 0.000 1.042 225 R CA -0.251 55.625 56.100 -0.372 0.000 1.120 225 R CB -0.070 29.928 30.300 -0.504 0.000 1.353 225 R HN 0.226 nan 8.270 nan 0.000 0.564 226 Q N 1.436 121.106 119.800 -0.215 0.000 2.928 226 Q HA 0.211 4.551 4.340 0.000 0.000 0.353 226 Q C -2.100 173.844 176.000 -0.093 0.000 0.870 226 Q CA -1.858 53.857 55.803 -0.147 0.000 0.963 226 Q CB 1.751 30.386 28.738 -0.173 0.000 1.419 226 Q HN 0.118 nan 8.270 nan 0.000 0.396 227 P HA -0.222 nan 4.420 nan 0.000 0.216 227 P C 0.524 177.804 177.300 -0.034 0.000 1.157 227 P CA 1.395 64.475 63.100 -0.034 0.000 0.880 227 P CB 0.489 32.177 31.700 -0.020 0.000 0.791 228 D N -0.093 120.285 120.400 -0.037 0.000 2.123 228 D HA -0.103 4.537 4.640 0.000 0.000 0.196 228 D C 2.256 178.528 176.300 -0.046 0.000 0.992 228 D CA 0.927 54.907 54.000 -0.034 0.000 0.833 228 D CB -0.769 40.013 40.800 -0.030 0.000 0.954 228 D HN 0.223 nan 8.370 nan 0.000 0.455 229 L N 0.250 121.433 121.223 -0.066 0.000 2.093 229 L HA -0.092 4.248 4.340 0.000 0.000 0.208 229 L C 2.647 179.476 176.870 -0.069 0.000 1.085 229 L CA 0.690 55.479 54.840 -0.085 0.000 0.755 229 L CB -0.281 41.709 42.059 -0.114 0.000 0.904 229 L HN -0.014 nan 8.230 nan 0.000 0.435 230 R N 0.179 120.645 120.500 -0.056 0.000 2.083 230 R HA -0.184 4.156 4.340 0.000 0.000 0.237 230 R C 2.198 178.485 176.300 -0.022 0.000 1.137 230 R CA 1.447 57.525 56.100 -0.037 0.000 0.951 230 R CB 0.008 30.293 30.300 -0.025 0.000 0.851 230 R HN 0.285 nan 8.270 nan 0.000 0.434 231 E N 0.127 120.316 120.200 -0.018 0.000 2.153 231 E HA -0.183 4.167 4.350 0.000 0.000 0.194 231 E C 1.790 178.390 176.600 0.000 0.000 0.988 231 E CA 1.133 57.530 56.400 -0.005 0.000 0.811 231 E CB -0.087 29.611 29.700 -0.002 0.000 0.746 231 E HN 0.458 nan 8.360 nan 0.000 0.466 232 M N 0.434 120.023 119.600 -0.017 0.000 2.659 232 M HA -0.031 4.449 4.480 0.000 0.000 0.243 232 M C 1.097 177.398 176.300 0.002 0.000 1.111 232 M CA 0.120 55.411 55.300 -0.016 0.000 1.070 232 M CB 0.013 32.574 32.600 -0.065 0.000 1.525 232 M HN -0.151 nan 8.290 nan 0.000 0.517 233 R N 1.735 122.235 120.500 0.001 0.000 2.570 233 R HA -0.052 4.289 4.340 0.000 0.000 0.277 233 R C -0.762 175.573 176.300 0.058 0.000 1.039 233 R CA 0.505 56.617 56.100 0.019 0.000 1.065 233 R CB 0.361 30.666 30.300 0.008 0.000 0.964 233 R HN -0.093 nan 8.270 nan 0.000 0.428 234 D N 3.370 123.825 120.400 0.093 0.000 2.462 234 D HA 0.080 4.720 4.640 0.000 0.000 0.249 234 D C 0.375 176.707 176.300 0.053 0.000 1.117 234 D CA -0.282 53.771 54.000 0.089 0.000 0.900 234 D CB 1.238 42.120 40.800 0.137 0.000 1.039 234 D HN 0.572 nan 8.370 nan 0.000 0.516 235 Q N 1.096 120.924 119.800 0.046 0.000 2.368 235 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 235 Q C 1.661 177.676 176.000 0.026 0.000 0.982 235 Q CA 1.132 56.958 55.803 0.038 0.000 0.884 235 Q CB -0.033 28.727 28.738 0.035 0.000 0.933 235 Q HN 0.569 nan 8.270 nan 0.000 0.460 236 S N 0.334 116.044 115.700 0.017 0.000 2.447 236 S HA -0.119 4.351 4.470 0.000 0.000 0.233 236 S C 1.685 176.276 174.600 -0.014 0.000 1.006 236 S CA 0.635 58.840 58.200 0.007 0.000 0.957 236 S CB 0.096 63.302 63.200 0.011 0.000 0.773 236 S HN 0.248 nan 8.310 nan 0.000 0.507 237 Q N 1.223 120.991 119.800 -0.054 0.000 2.389 237 Q HA 0.185 4.525 4.340 0.000 0.000 0.204 237 Q C 0.403 176.407 176.000 0.007 0.000 0.944 237 Q CA 0.540 56.291 55.803 -0.088 0.000 0.908 237 Q CB -0.040 28.488 28.738 -0.350 0.000 1.002 237 Q HN 0.880 nan 8.270 nan 0.000 0.493 238 E N 0.861 121.081 120.200 0.032 0.000 2.232 238 E HA 0.245 4.595 4.350 0.000 0.000 0.265 238 E C -0.506 176.126 176.600 0.054 0.000 1.001 238 E CA -0.840 55.591 56.400 0.053 0.000 0.870 238 E CB 0.912 30.649 29.700 0.061 0.000 1.175 238 E HN -0.187 nan 8.360 nan 0.000 0.407 239 D N 2.298 122.741 120.400 0.071 0.000 2.382 239 D HA -0.002 4.638 4.640 0.000 0.000 0.259 239 D C -1.218 175.133 176.300 0.086 0.000 1.224 239 D CA -2.024 52.029 54.000 0.088 0.000 0.894 239 D CB 0.988 41.864 40.800 0.127 0.000 1.127 239 D HN 0.183 nan 8.370 nan 0.000 0.487 240 P HA -0.189 nan 4.420 nan 0.000 0.216 240 P C 1.193 178.522 177.300 0.048 0.000 1.150 240 P CA 1.003 64.133 63.100 0.050 0.000 0.843 240 P CB 0.333 32.054 31.700 0.036 0.000 0.787 241 R N 0.111 120.635 120.500 0.041 0.000 2.105 241 R HA -0.123 4.217 4.340 0.000 0.000 0.239 241 R C 2.509 178.835 176.300 0.043 0.000 1.135 241 R CA 1.372 57.455 56.100 -0.029 0.000 0.967 241 R CB -0.481 29.736 30.300 -0.138 0.000 0.861 241 R HN 0.357 nan 8.270 nan 0.000 0.442 242 E N 0.315 120.616 120.200 0.168 0.000 2.058 242 E HA -0.216 4.135 4.350 0.000 0.000 0.194 242 E C 2.047 178.725 176.600 0.130 0.000 0.997 242 E CA 1.369 57.893 56.400 0.208 0.000 0.801 242 E CB -0.117 29.693 29.700 0.183 0.000 0.746 242 E HN 0.388 nan 8.360 nan 0.000 0.450 243 A N 0.990 123.865 122.820 0.093 0.000 1.930 243 A HA -0.248 4.072 4.320 0.000 0.000 0.217 243 A C 2.096 179.725 177.584 0.075 0.000 1.175 243 A CA 1.455 53.535 52.037 0.073 0.000 0.627 243 A CB -0.462 18.571 19.000 0.055 0.000 0.815 243 A HN 0.217 nan 8.150 nan 0.000 0.443 244 Q N -0.526 119.316 119.800 0.069 0.000 2.096 244 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 244 Q C 2.233 178.315 176.000 0.137 0.000 0.982 244 Q CA 1.606 57.460 55.803 0.086 0.000 0.850 244 Q CB -0.322 28.440 28.738 0.040 0.000 0.901 244 Q HN 0.629 nan 8.270 nan 0.000 0.422 245 A N 0.763 123.642 122.820 0.098 0.000 1.877 245 A HA -0.127 4.193 4.320 0.000 0.000 0.216 245 A C 2.305 179.994 177.584 0.175 0.000 1.186 245 A CA 1.685 53.801 52.037 0.132 0.000 0.620 245 A CB -1.062 18.015 19.000 0.128 0.000 0.822 245 A HN 0.545 nan 8.150 nan 0.000 0.443 246 A N -0.639 122.260 122.820 0.133 0.000 1.986 246 A HA -0.271 4.050 4.320 0.000 0.000 0.220 246 A C 2.070 179.692 177.584 0.062 0.000 1.171 246 A CA 1.793 53.889 52.037 0.099 0.000 0.640 246 A CB -0.623 18.423 19.000 0.077 0.000 0.811 246 A HN 0.697 nan 8.150 nan 0.000 0.451 247 Q N -2.392 117.439 119.800 0.052 0.000 2.224 247 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 247 Q C 0.900 176.763 176.000 -0.228 0.000 0.970 247 Q CA 1.193 56.949 55.803 -0.079 0.000 0.865 247 Q CB -0.125 28.564 28.738 -0.081 0.000 0.922 247 Q HN 0.926 nan 8.270 nan 0.000 0.445 248 W N 0.917 122.220 121.300 0.004 0.000 3.194 248 W HA 0.155 4.815 4.660 0.000 0.000 0.408 248 W C -0.380 176.141 176.519 0.004 0.000 1.072 248 W CA -0.210 57.135 57.345 0.001 0.000 1.953 248 W CB 0.528 29.984 29.460 -0.007 0.000 1.091 248 W HN 0.084 nan 8.180 nan 0.000 0.699 249 E N 0.251 120.537 120.200 0.143 0.000 2.389 249 E HA -0.233 4.117 4.350 0.000 0.000 0.243 249 E C -0.582 176.094 176.600 0.126 0.000 1.154 249 E CA 0.345 56.810 56.400 0.108 0.000 0.723 249 E CB -2.080 27.668 29.700 0.080 0.000 1.261 249 E HN 0.331 nan 8.360 nan 0.000 0.390 250 L N 0.399 121.709 121.223 0.145 0.000 2.362 250 L HA 0.476 4.816 4.340 0.000 0.000 0.271 250 L C 0.316 177.271 176.870 0.142 0.000 1.002 250 L CA -0.981 53.930 54.840 0.118 0.000 0.818 250 L CB 1.514 43.640 42.059 0.112 0.000 1.298 250 L HN -0.030 nan 8.230 nan 0.000 0.420 251 N N 1.980 120.766 118.700 0.143 0.000 2.501 251 N HA 0.264 5.004 4.740 0.000 0.000 0.245 251 N C -1.459 174.234 175.510 0.304 0.000 0.974 251 N CA -0.251 52.945 53.050 0.244 0.000 0.941 251 N CB 1.659 40.346 38.487 0.333 0.000 1.122 251 N HN 0.449 nan 8.380 nan 0.000 0.507 252 Y N 1.823 122.228 120.300 0.174 0.000 2.446 252 Y HA 0.582 5.132 4.550 0.000 0.000 0.338 252 Y C -0.851 175.177 175.900 0.214 0.000 1.055 252 Y CA -0.637 57.563 58.100 0.167 0.000 1.101 252 Y CB 1.295 39.803 38.460 0.080 0.000 1.221 252 Y HN 0.144 nan 8.280 nan 0.000 0.460 253 V N 5.035 124.652 119.914 -0.495 0.000 2.653 253 V HA 0.565 4.685 4.120 0.000 0.000 0.298 253 V C -0.626 175.102 176.094 -0.609 0.000 1.097 253 V CA -0.794 61.305 62.300 -0.335 0.000 0.908 253 V CB 1.316 33.072 31.823 -0.112 0.000 1.024 253 V HN 1.032 nan 8.190 nan 0.000 0.435 254 A N 5.094 127.644 122.820 -0.451 0.000 2.371 254 A HA 0.886 5.206 4.320 0.000 0.000 0.257 254 A C -0.712 176.812 177.584 -0.100 0.000 1.089 254 A CA 0.129 52.017 52.037 -0.248 0.000 0.794 254 A CB 0.646 19.673 19.000 0.045 0.000 1.029 254 A HN 0.688 nan 8.150 nan 0.000 0.488 255 L N 0.275 121.467 121.223 -0.052 0.000 2.161 255 L HA 0.494 4.834 4.340 0.000 0.000 0.248 255 L C -0.775 176.101 176.870 0.010 0.000 1.088 255 L CA -0.368 54.462 54.840 -0.018 0.000 0.987 255 L CB 1.462 43.511 42.059 -0.016 0.000 1.563 255 L HN 0.732 nan 8.230 nan 0.000 0.472 256 D N 0.209 120.617 120.400 0.014 0.000 2.454 256 D HA 0.629 5.269 4.640 0.000 0.000 0.247 256 D C -0.345 175.968 176.300 0.022 0.000 1.129 256 D CA -0.246 53.768 54.000 0.023 0.000 0.877 256 D CB 1.783 42.597 40.800 0.023 0.000 1.082 256 D HN 0.628 nan 8.370 nan 0.000 0.537 257 G N 1.387 110.203 108.800 0.027 0.000 2.548 257 G HA2 0.302 4.262 3.960 0.000 0.000 0.301 257 G HA3 0.302 4.262 3.960 0.000 0.000 0.301 257 G C -0.413 174.506 174.900 0.032 0.000 1.349 257 G CA -0.871 44.245 45.100 0.026 0.000 0.792 257 G HN 0.321 nan 8.290 nan 0.000 0.481 258 N N -1.367 117.351 118.700 0.031 0.000 2.171 258 N HA 0.221 4.961 4.740 0.000 0.000 0.212 258 N C -0.020 175.512 175.510 0.037 0.000 1.184 258 N CA -0.048 53.023 53.050 0.035 0.000 0.888 258 N CB 0.736 39.242 38.487 0.031 0.000 1.038 258 N HN 0.415 nan 8.380 nan 0.000 0.517 259 I N 0.978 121.568 120.570 0.033 0.000 2.328 259 I HA 0.457 4.627 4.170 0.000 0.000 0.287 259 I C 0.536 176.671 176.117 0.030 0.000 1.012 259 I CA -1.191 60.129 61.300 0.032 0.000 1.195 259 I CB 1.341 39.356 38.000 0.026 0.000 1.350 259 I HN 0.039 nan 8.210 nan 0.000 0.464 260 G N 5.080 113.903 108.800 0.039 0.000 2.503 260 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 260 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 260 G C -0.705 174.193 174.900 -0.003 0.000 1.214 260 G CA -0.111 45.007 45.100 0.031 0.000 0.839 260 G HN 0.668 nan 8.290 nan 0.000 0.559 261 C N 1.444 120.724 119.300 -0.033 0.000 2.482 261 C HA 0.690 5.151 4.460 0.000 0.000 0.317 261 C C 0.063 174.974 174.990 -0.132 0.000 1.197 261 C CA -0.667 58.306 59.018 -0.074 0.000 1.432 261 C CB 0.916 28.613 27.740 -0.072 0.000 2.062 261 C HN 0.802 nan 8.230 nan 0.000 0.471 262 M N 3.966 123.470 119.600 -0.159 0.000 2.106 262 M HA 0.721 5.201 4.480 0.000 0.000 0.288 262 M C -1.714 174.489 176.300 -0.160 0.000 0.941 262 M CA -0.014 55.161 55.300 -0.207 0.000 0.934 262 M CB 0.782 33.197 32.600 -0.309 0.000 1.551 262 M HN 0.573 nan 8.290 nan 0.000 0.437 263 V N 3.885 123.697 119.914 -0.170 0.000 3.078 263 V HA 0.569 4.689 4.120 0.000 0.000 0.311 263 V C -0.845 175.181 176.094 -0.113 0.000 1.138 263 V CA -0.983 61.246 62.300 -0.118 0.000 1.007 263 V CB 2.573 34.327 31.823 -0.116 0.000 1.045 263 V HN 0.884 nan 8.190 nan 0.000 0.432 264 N N 1.910 120.578 118.700 -0.054 0.000 2.444 264 N HA 0.676 5.417 4.740 0.000 0.000 0.262 264 N C -0.238 175.257 175.510 -0.024 0.000 0.974 264 N CA 0.177 53.205 53.050 -0.037 0.000 0.933 264 N CB 1.757 40.245 38.487 0.000 0.000 1.137 264 N HN 1.338 nan 8.380 nan 0.000 0.498 265 G N 0.062 108.844 108.800 -0.031 0.000 3.014 265 G HA2 0.271 4.231 3.960 0.000 0.000 0.683 265 G HA3 0.271 4.231 3.960 0.000 0.000 0.683 265 G C 0.384 175.297 174.900 0.021 0.000 1.271 265 G CA -0.302 44.796 45.100 -0.003 0.000 0.843 265 G HN 0.765 nan 8.290 nan 0.000 0.612 266 A N 1.106 123.982 122.820 0.093 0.000 1.902 266 A HA 0.308 4.628 4.320 0.000 0.000 0.217 266 A C 2.738 180.443 177.584 0.202 0.000 1.181 266 A CA 2.697 54.874 52.037 0.233 0.000 0.623 266 A CB -0.801 18.329 19.000 0.216 0.000 0.818 266 A HN 2.253 nan 8.150 nan 0.000 0.443 267 G N -0.355 108.500 108.800 0.092 0.000 2.414 267 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 267 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 267 G C 1.459 176.386 174.900 0.045 0.000 1.188 267 G CA 1.111 46.244 45.100 0.055 0.000 0.783 267 G HN 0.424 nan 8.290 nan 0.000 0.537 268 L N 1.447 122.681 121.223 0.017 0.000 2.131 268 L HA 0.131 4.471 4.340 0.000 0.000 0.210 268 L C 3.035 179.911 176.870 0.011 0.000 1.092 268 L CA 1.848 56.690 54.840 0.004 0.000 0.759 268 L CB -0.665 41.388 42.059 -0.009 0.000 0.903 268 L HN 0.258 nan 8.230 nan 0.000 0.435 269 A N -1.047 121.780 122.820 0.011 0.000 1.873 269 A HA -0.212 4.108 4.320 0.000 0.000 0.215 269 A C 2.278 179.921 177.584 0.097 0.000 1.186 269 A CA 1.990 54.004 52.037 -0.039 0.000 0.616 269 A CB -0.461 18.386 19.000 -0.254 0.000 0.823 269 A HN 0.473 nan 8.150 nan 0.000 0.442 270 M N -0.669 119.050 119.600 0.199 0.000 2.254 270 M HA -0.056 4.424 4.480 0.000 0.000 0.265 270 M C 2.276 178.620 176.300 0.073 0.000 1.066 270 M CA 1.186 56.586 55.300 0.165 0.000 1.123 270 M CB -0.452 32.221 32.600 0.122 0.000 1.388 270 M HN 0.529 nan 8.290 nan 0.000 0.425 271 G N -0.094 108.735 108.800 0.048 0.000 2.433 271 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 271 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 271 G C 1.431 176.334 174.900 0.006 0.000 1.186 271 G CA 1.431 46.543 45.100 0.019 0.000 0.779 271 G HN 0.342 nan 8.290 nan 0.000 0.543 272 T N 1.352 115.908 114.554 0.004 0.000 2.684 272 T HA -0.163 4.187 4.350 0.000 0.000 0.267 272 T C 2.503 177.194 174.700 -0.014 0.000 1.036 272 T CA 1.611 63.703 62.100 -0.014 0.000 1.148 272 T CB -0.240 68.616 68.868 -0.020 0.000 0.863 272 T HN 0.180 nan 8.240 nan 0.000 0.436 273 M N 0.879 120.486 119.600 0.011 0.000 2.108 273 M HA -0.131 4.349 4.480 0.000 0.000 0.261 273 M C 2.056 178.360 176.300 0.007 0.000 1.066 273 M CA 1.489 56.800 55.300 0.019 0.000 1.107 273 M CB -0.357 32.277 32.600 0.057 0.000 1.356 273 M HN 0.094 nan 8.290 nan 0.000 0.406 274 D N 0.355 120.759 120.400 0.007 0.000 2.097 274 D HA -0.138 4.502 4.640 0.000 0.000 0.195 274 D C 1.830 178.116 176.300 -0.024 0.000 0.989 274 D CA 1.235 55.234 54.000 -0.001 0.000 0.827 274 D CB -0.374 40.428 40.800 0.004 0.000 0.966 274 D HN 0.363 nan 8.370 nan 0.000 0.456 275 I N 0.349 120.884 120.570 -0.059 0.000 2.454 275 I HA -0.209 3.961 4.170 0.000 0.000 0.254 275 I C 1.946 177.933 176.117 -0.216 0.000 1.156 275 I CA 0.669 61.878 61.300 -0.151 0.000 1.433 275 I CB 0.279 38.175 38.000 -0.172 0.000 1.082 275 I HN -0.168 nan 8.210 nan 0.000 0.432 276 V N 0.691 120.540 119.914 -0.108 0.000 2.591 276 V HA -0.201 3.919 4.120 0.000 0.000 0.249 276 V C 2.390 178.482 176.094 -0.004 0.000 1.053 276 V CA 1.542 63.805 62.300 -0.062 0.000 1.068 276 V CB -0.382 31.426 31.823 -0.026 0.000 0.689 276 V HN 0.343 nan 8.190 nan 0.000 0.462 277 K N 0.389 120.791 120.400 0.003 0.000 2.062 277 K HA -0.099 4.221 4.320 0.000 0.000 0.205 277 K C 1.873 178.510 176.600 0.062 0.000 1.051 277 K CA 1.361 57.666 56.287 0.030 0.000 0.941 277 K CB -0.793 31.720 32.500 0.022 0.000 0.719 277 K HN 0.253 nan 8.250 nan 0.000 0.440 278 L N 1.216 122.480 121.223 0.069 0.000 2.043 278 L HA -0.176 4.164 4.340 0.000 0.000 0.212 278 L C 1.072 178.111 176.870 0.281 0.000 1.075 278 L CA 1.967 56.898 54.840 0.152 0.000 0.752 278 L CB -0.610 41.544 42.059 0.157 0.000 0.891 278 L HN 0.394 nan 8.230 nan 0.000 0.432 279 H N -1.287 117.791 119.070 0.013 0.000 2.704 279 H HA 0.284 4.840 4.556 0.000 0.000 0.315 279 H C 1.340 176.675 175.328 0.012 0.000 1.117 279 H CA 0.146 56.201 56.048 0.012 0.000 1.129 279 H CB -0.306 29.464 29.762 0.013 0.000 1.439 279 H HN 0.519 nan 8.280 nan 0.000 0.528 280 G N 0.774 109.646 108.800 0.120 0.000 2.189 280 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 280 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 280 G C 0.798 175.733 174.900 0.058 0.000 0.975 280 G CA 0.129 45.270 45.100 0.069 0.000 0.644 280 G HN 0.671 nan 8.290 nan 0.000 0.537 281 G N -0.795 108.043 108.800 0.063 0.000 2.580 281 G HA2 0.535 4.495 3.960 0.000 0.000 0.278 281 G HA3 0.535 4.495 3.960 0.000 0.000 0.278 281 G C -0.453 174.467 174.900 0.034 0.000 1.212 281 G CA 0.025 45.151 45.100 0.044 0.000 0.939 281 G HN 0.300 nan 8.290 nan 0.000 0.513 282 E N 0.418 120.635 120.200 0.028 0.000 2.267 282 E HA 0.420 4.770 4.350 0.000 0.000 0.248 282 E C -2.436 174.177 176.600 0.023 0.000 0.899 282 E CA -2.111 54.304 56.400 0.025 0.000 0.764 282 E CB 1.844 31.559 29.700 0.024 0.000 1.227 282 E HN 0.104 nan 8.360 nan 0.000 0.421 283 P HA 0.086 nan 4.420 nan 0.000 0.267 283 P C -0.326 176.985 177.300 0.019 0.000 1.205 283 P CA 0.129 63.240 63.100 0.018 0.000 0.765 283 P CB 1.343 33.055 31.700 0.020 0.000 0.828 284 A N 3.198 126.030 122.820 0.021 0.000 2.303 284 A HA 0.152 4.472 4.320 0.000 0.000 0.217 284 A C 0.542 178.132 177.584 0.010 0.000 1.205 284 A CA 0.447 52.499 52.037 0.025 0.000 0.875 284 A CB -0.411 18.615 19.000 0.043 0.000 0.910 284 A HN 0.728 nan 8.150 nan 0.000 0.501 285 N N -1.868 116.826 118.700 -0.010 0.000 3.545 285 N HA 0.181 4.921 4.740 0.000 0.000 0.227 285 N C -1.535 173.959 175.510 -0.026 0.000 1.380 285 N CA -0.497 52.504 53.050 -0.082 0.000 0.892 285 N CB 0.436 38.861 38.487 -0.102 0.000 1.441 285 N HN 0.092 nan 8.380 nan 0.000 0.497 286 F N 1.181 120.992 119.950 -0.232 0.000 2.458 286 F HA 0.769 5.296 4.527 0.000 0.000 0.336 286 F C -1.286 174.427 175.800 -0.144 0.000 1.114 286 F CA -0.716 57.195 58.000 -0.148 0.000 0.987 286 F CB 1.071 39.990 39.000 -0.135 0.000 1.130 286 F HN 0.544 nan 8.300 nan 0.000 0.458 287 L N 6.395 127.187 121.223 -0.719 0.000 2.528 287 L HA 0.351 4.691 4.340 0.000 0.000 0.267 287 L C -2.084 174.400 176.870 -0.643 0.000 0.961 287 L CA -0.563 53.995 54.840 -0.471 0.000 0.866 287 L CB 1.461 43.461 42.059 -0.099 0.000 1.248 287 L HN 0.729 nan 8.230 nan 0.000 0.404 288 D N 4.164 124.216 120.400 -0.581 0.000 2.303 288 D HA 0.330 4.970 4.640 0.000 0.000 0.236 288 D C -0.846 175.373 176.300 -0.135 0.000 1.068 288 D CA -0.244 53.535 54.000 -0.368 0.000 0.830 288 D CB 2.111 42.755 40.800 -0.261 0.000 1.109 288 D HN 0.183 nan 8.370 nan 0.000 0.496 289 V N 5.052 124.903 119.914 -0.104 0.000 2.372 289 V HA 0.377 4.498 4.120 0.000 0.000 0.261 289 V C 1.625 177.716 176.094 -0.004 0.000 1.055 289 V CA 0.143 62.418 62.300 -0.042 0.000 0.930 289 V CB 0.627 32.420 31.823 -0.050 0.000 1.031 289 V HN 0.788 nan 8.190 nan 0.000 0.479 290 G N 4.101 112.917 108.800 0.026 0.000 2.424 290 G HA2 0.075 4.035 3.960 0.000 0.000 0.214 290 G HA3 0.075 4.035 3.960 0.000 0.000 0.214 290 G C 0.916 175.841 174.900 0.041 0.000 1.202 290 G CA 0.569 45.692 45.100 0.038 0.000 0.793 290 G HN 0.830 nan 8.290 nan 0.000 0.534 291 G N -0.266 108.570 108.800 0.060 0.000 2.631 291 G HA2 0.442 4.402 3.960 0.000 0.000 0.271 291 G HA3 0.442 4.402 3.960 0.000 0.000 0.271 291 G C 0.558 175.490 174.900 0.053 0.000 1.302 291 G CA 0.082 45.220 45.100 0.064 0.000 1.002 291 G HN 0.526 nan 8.290 nan 0.000 0.519 292 G N -1.347 107.485 108.800 0.054 0.000 2.442 292 G HA2 0.520 4.480 3.960 0.000 0.000 0.249 292 G HA3 0.520 4.480 3.960 0.000 0.000 0.249 292 G C 0.632 175.559 174.900 0.045 0.000 1.263 292 G CA 0.353 45.480 45.100 0.044 0.000 0.846 292 G HN 1.147 nan 8.290 nan 0.000 0.555 293 A N 2.563 125.400 122.820 0.029 0.000 3.076 293 A HA 0.429 4.749 4.320 0.000 0.000 0.269 293 A C 1.374 178.972 177.584 0.024 0.000 1.916 293 A CA 0.468 52.516 52.037 0.017 0.000 1.492 293 A CB -1.190 17.813 19.000 0.006 0.000 1.000 293 A HN 1.097 nan 8.150 nan 0.000 0.615 294 T N -1.998 112.579 114.554 0.039 0.000 2.849 294 T HA 0.232 4.582 4.350 0.000 0.000 0.284 294 T C 1.308 176.023 174.700 0.025 0.000 1.004 294 T CA -0.463 61.662 62.100 0.042 0.000 1.021 294 T CB 0.947 69.857 68.868 0.070 0.000 1.013 294 T HN 0.334 nan 8.240 nan 0.000 0.527 295 K N 0.845 121.259 120.400 0.023 0.000 2.001 295 K HA -0.186 4.134 4.320 0.000 0.000 0.214 295 K C 2.052 178.637 176.600 -0.024 0.000 1.050 295 K CA 2.271 58.563 56.287 0.009 0.000 0.934 295 K CB -0.624 31.884 32.500 0.012 0.000 0.718 295 K HN 0.778 nan 8.250 nan 0.000 0.443 296 E N -0.000 120.187 120.200 -0.021 0.000 2.085 296 E HA -0.167 4.183 4.350 0.000 0.000 0.194 296 E C 2.168 178.574 176.600 -0.324 0.000 0.994 296 E CA 1.337 57.669 56.400 -0.114 0.000 0.801 296 E CB -0.183 29.541 29.700 0.040 0.000 0.743 296 E HN 0.241 nan 8.360 nan 0.000 0.453 297 R N 0.194 120.600 120.500 -0.156 0.000 2.092 297 R HA -0.075 4.265 4.340 0.000 0.000 0.231 297 R C 2.030 178.218 176.300 -0.187 0.000 1.119 297 R CA 1.000 56.995 56.100 -0.176 0.000 0.970 297 R CB -0.061 30.292 30.300 0.088 0.000 0.864 297 R HN 0.090 nan 8.270 nan 0.000 0.440 298 V N -0.004 119.850 119.914 -0.100 0.000 2.427 298 V HA -0.196 3.924 4.120 0.000 0.000 0.248 298 V C 2.102 178.192 176.094 -0.006 0.000 1.051 298 V CA 2.078 64.338 62.300 -0.065 0.000 1.048 298 V CB -0.395 31.436 31.823 0.014 0.000 0.666 298 V HN 0.422 nan 8.190 nan 0.000 0.456 299 T N -0.477 114.058 114.554 -0.031 0.000 2.643 299 T HA -0.190 4.160 4.350 0.000 0.000 0.264 299 T C 1.941 176.586 174.700 -0.092 0.000 1.045 299 T CA 1.546 63.645 62.100 -0.001 0.000 1.155 299 T CB -0.292 68.521 68.868 -0.093 0.000 0.863 299 T HN 0.402 nan 8.240 nan 0.000 0.420 300 E N 1.174 121.176 120.200 -0.331 0.000 2.108 300 E HA -0.188 4.162 4.350 0.000 0.000 0.203 300 E C 2.468 178.907 176.600 -0.268 0.000 1.022 300 E CA 1.477 57.610 56.400 -0.445 0.000 0.823 300 E CB -0.645 28.490 29.700 -0.942 0.000 0.744 300 E HN 0.525 nan 8.360 nan 0.000 0.456 301 A N 0.144 122.824 122.820 -0.234 0.000 1.933 301 A HA -0.162 4.158 4.320 0.000 0.000 0.218 301 A C 2.084 179.550 177.584 -0.198 0.000 1.175 301 A CA 1.165 53.074 52.037 -0.215 0.000 0.628 301 A CB -0.692 18.154 19.000 -0.257 0.000 0.814 301 A HN 0.162 nan 8.150 nan 0.000 0.444 302 F N 0.596 120.476 119.950 -0.117 0.000 2.113 302 F HA -0.096 4.431 4.527 0.000 0.000 0.297 302 F C 2.365 178.109 175.800 -0.093 0.000 1.103 302 F CA 1.600 59.548 58.000 -0.086 0.000 1.248 302 F CB -0.161 38.790 39.000 -0.081 0.000 0.999 302 F HN 0.136 nan 8.300 nan 0.000 0.475 303 K N 0.250 120.693 120.400 0.070 0.000 2.020 303 K HA -0.199 4.121 4.320 0.000 0.000 0.212 303 K C 2.129 178.696 176.600 -0.055 0.000 1.050 303 K CA 1.906 58.187 56.287 -0.011 0.000 0.929 303 K CB -0.827 31.632 32.500 -0.067 0.000 0.714 303 K HN 0.306 nan 8.250 nan 0.000 0.443 304 I N 1.040 121.532 120.570 -0.129 0.000 2.179 304 I HA -0.275 3.896 4.170 0.000 0.000 0.242 304 I C 2.502 178.502 176.117 -0.196 0.000 1.088 304 I CA 1.252 62.404 61.300 -0.247 0.000 1.357 304 I CB -0.394 37.362 38.000 -0.407 0.000 1.051 304 I HN 0.079 nan 8.210 nan 0.000 0.409 305 I N 0.673 121.201 120.570 -0.069 0.000 2.163 305 I HA -0.299 3.871 4.170 0.000 0.000 0.243 305 I C 2.244 178.410 176.117 0.082 0.000 1.085 305 I CA 1.544 62.888 61.300 0.074 0.000 1.347 305 I CB -0.227 37.807 38.000 0.056 0.000 1.044 305 I HN 0.191 nan 8.210 nan 0.000 0.408 306 L N 0.483 121.750 121.223 0.074 0.000 2.622 306 L HA -0.071 4.269 4.340 0.000 0.000 0.233 306 L C 2.494 179.388 176.870 0.039 0.000 1.156 306 L CA 0.612 55.495 54.840 0.071 0.000 0.866 306 L CB -0.574 41.537 42.059 0.086 0.000 0.980 306 L HN 0.356 nan 8.230 nan 0.000 0.448 307 S N -1.692 114.017 115.700 0.015 0.000 2.442 307 S HA -0.144 4.326 4.470 0.000 0.000 0.236 307 S C 0.794 175.412 174.600 0.031 0.000 1.007 307 S CA 0.343 58.546 58.200 0.004 0.000 0.965 307 S CB -0.343 62.838 63.200 -0.032 0.000 0.773 307 S HN 0.416 nan 8.310 nan 0.000 0.504 308 D N 1.323 121.757 120.400 0.056 0.000 2.249 308 D HA 0.230 4.870 4.640 0.000 0.000 0.246 308 D C 0.008 176.340 176.300 0.053 0.000 1.114 308 D CA -0.530 53.511 54.000 0.067 0.000 0.854 308 D CB 1.113 41.974 40.800 0.102 0.000 1.132 308 D HN -0.067 nan 8.370 nan 0.000 0.461 309 D N 2.963 123.388 120.400 0.043 0.000 2.347 309 D HA -0.067 4.573 4.640 0.000 0.000 0.215 309 D C 1.292 177.614 176.300 0.035 0.000 0.976 309 D CA 0.360 54.380 54.000 0.035 0.000 0.884 309 D CB 0.391 41.207 40.800 0.027 0.000 0.915 309 D HN 0.449 nan 8.370 nan 0.000 0.526 310 K N 0.626 121.050 120.400 0.040 0.000 2.283 310 K HA 0.009 4.329 4.320 0.000 0.000 0.202 310 K C 0.663 177.287 176.600 0.040 0.000 1.048 310 K CA 0.107 56.417 56.287 0.038 0.000 0.948 310 K CB 0.084 32.608 32.500 0.040 0.000 0.742 310 K HN 0.067 nan 8.250 nan 0.000 0.458 311 V N 3.280 123.223 119.914 0.048 0.000 2.493 311 V HA -0.041 4.079 4.120 0.000 0.000 0.292 311 V C 1.270 177.390 176.094 0.044 0.000 1.016 311 V CA 0.633 62.964 62.300 0.051 0.000 1.097 311 V CB 0.677 32.540 31.823 0.066 0.000 0.947 311 V HN 0.141 nan 8.190 nan 0.000 0.479 312 K N 3.018 123.443 120.400 0.041 0.000 2.380 312 K HA 0.544 4.864 4.320 0.000 0.000 0.198 312 K C 0.230 176.852 176.600 0.037 0.000 1.070 312 K CA 0.591 56.899 56.287 0.034 0.000 1.040 312 K CB 1.407 33.924 32.500 0.029 0.000 0.903 312 K HN 0.766 nan 8.250 nan 0.000 0.549 313 A N 0.199 123.047 122.820 0.046 0.000 2.597 313 A HA 0.587 4.907 4.320 0.000 0.000 0.292 313 A C -1.530 176.094 177.584 0.067 0.000 1.057 313 A CA -0.588 51.480 52.037 0.052 0.000 0.674 313 A CB 1.428 20.453 19.000 0.040 0.000 1.278 313 A HN -0.148 nan 8.150 nan 0.000 0.416 314 V N 1.397 121.363 119.914 0.087 0.000 2.588 314 V HA 0.585 4.705 4.120 0.000 0.000 0.304 314 V C -1.035 175.101 176.094 0.069 0.000 1.042 314 V CA -0.507 61.851 62.300 0.097 0.000 0.877 314 V CB 1.542 33.486 31.823 0.202 0.000 0.996 314 V HN 0.921 nan 8.190 nan 0.000 0.425 315 L N 6.800 128.039 121.223 0.026 0.000 2.280 315 L HA 0.673 5.013 4.340 0.000 0.000 0.287 315 L C -0.443 176.415 176.870 -0.020 0.000 1.023 315 L CA 0.080 54.926 54.840 0.010 0.000 0.819 315 L CB 1.489 43.547 42.059 -0.002 0.000 1.212 315 L HN 0.437 nan 8.230 nan 0.000 0.420 316 V N 5.760 125.669 119.914 -0.009 0.000 2.472 316 V HA 0.460 4.580 4.120 0.000 0.000 0.290 316 V C -0.116 175.964 176.094 -0.024 0.000 1.037 316 V CA -0.604 61.672 62.300 -0.040 0.000 0.908 316 V CB 1.556 33.370 31.823 -0.016 0.000 0.985 316 V HN 0.895 nan 8.190 nan 0.000 0.454 317 N N 4.689 123.370 118.700 -0.032 0.000 2.581 317 N HA 0.479 5.219 4.740 0.000 0.000 0.279 317 N C -1.579 173.936 175.510 0.008 0.000 1.124 317 N CA -0.487 52.559 53.050 -0.007 0.000 0.833 317 N CB 1.049 39.535 38.487 -0.002 0.000 1.338 317 N HN 0.608 nan 8.380 nan 0.000 0.533 318 I N 3.675 124.255 120.570 0.017 0.000 2.420 318 I HA 0.300 4.470 4.170 0.000 0.000 0.282 318 I C -1.096 175.067 176.117 0.077 0.000 1.019 318 I CA -0.717 60.607 61.300 0.039 0.000 1.130 318 I CB 1.035 39.041 38.000 0.010 0.000 1.262 318 I HN 0.444 nan 8.210 nan 0.000 0.454 319 F N 6.312 126.251 119.950 -0.018 0.000 2.385 319 F HA 0.659 5.186 4.527 0.000 0.000 0.360 319 F C 1.037 176.832 175.800 -0.008 0.000 1.122 319 F CA 0.148 58.141 58.000 -0.011 0.000 1.090 319 F CB 0.685 39.679 39.000 -0.010 0.000 1.150 319 F HN 0.733 nan 8.300 nan 0.000 0.472 320 G N 3.744 112.719 108.800 0.293 0.000 2.611 320 G HA2 0.225 4.185 3.960 0.000 0.000 0.301 320 G HA3 0.225 4.185 3.960 0.000 0.000 0.301 320 G C 0.474 175.459 174.900 0.142 0.000 1.233 320 G CA 0.152 45.399 45.100 0.245 0.000 0.993 320 G HN 2.293 nan 8.290 nan 0.000 0.553 321 G N -2.365 106.506 108.800 0.118 0.000 2.712 321 G HA2 0.305 4.265 3.960 0.000 0.000 0.683 321 G HA3 0.305 4.265 3.960 0.000 0.000 0.683 321 G C 0.324 175.255 174.900 0.052 0.000 1.320 321 G CA 0.552 45.694 45.100 0.070 0.000 0.847 321 G HN 2.390 nan 8.290 nan 0.000 0.553 322 I N -2.288 118.305 120.570 0.039 0.000 3.826 322 I HA 0.586 4.756 4.170 0.000 0.000 0.319 322 I C 0.292 176.426 176.117 0.027 0.000 1.394 322 I CA -0.484 60.835 61.300 0.032 0.000 1.197 322 I CB 0.176 38.192 38.000 0.027 0.000 1.096 322 I HN 0.387 nan 8.210 nan 0.000 0.409 323 V N 1.164 121.095 119.914 0.027 0.000 2.577 323 V HA 0.424 4.544 4.120 0.000 0.000 0.303 323 V C 0.291 176.394 176.094 0.016 0.000 1.042 323 V CA -0.797 61.516 62.300 0.022 0.000 0.872 323 V CB 1.867 33.703 31.823 0.022 0.000 0.998 323 V HN 0.315 nan 8.190 nan 0.000 0.423 324 R N 2.047 122.554 120.500 0.011 0.000 2.570 324 R HA 0.082 4.422 4.340 0.000 0.000 0.277 324 R C 1.002 177.302 176.300 -0.000 0.000 1.039 324 R CA -0.253 55.849 56.100 0.004 0.000 1.065 324 R CB 0.189 30.491 30.300 0.003 0.000 0.964 324 R HN 0.865 nan 8.270 nan 0.000 0.428 325 C N 1.840 121.134 119.300 -0.010 0.000 2.403 325 C HA -0.145 4.315 4.460 0.000 0.000 0.277 325 C C 2.159 177.144 174.990 -0.009 0.000 1.248 325 C CA 1.195 60.204 59.018 -0.015 0.000 1.762 325 C CB -0.891 26.830 27.740 -0.032 0.000 2.014 325 C HN 0.902 nan 8.230 nan 0.000 0.486 326 D N 1.067 121.462 120.400 -0.008 0.000 2.178 326 D HA -0.135 4.505 4.640 0.000 0.000 0.201 326 D C 1.830 178.131 176.300 0.001 0.000 0.980 326 D CA 1.061 55.058 54.000 -0.005 0.000 0.842 326 D CB -0.675 40.122 40.800 -0.005 0.000 0.948 326 D HN 0.464 nan 8.370 nan 0.000 0.472 327 L N 0.077 121.302 121.223 0.003 0.000 2.109 327 L HA -0.010 4.330 4.340 0.000 0.000 0.207 327 L C 2.787 179.664 176.870 0.011 0.000 1.086 327 L CA 0.473 55.318 54.840 0.008 0.000 0.760 327 L CB -0.208 41.857 42.059 0.010 0.000 0.910 327 L HN -0.060 nan 8.230 nan 0.000 0.437 328 I N -0.171 120.405 120.570 0.011 0.000 2.202 328 I HA -0.287 3.883 4.170 0.000 0.000 0.242 328 I C 2.766 178.896 176.117 0.020 0.000 1.091 328 I CA 1.208 62.517 61.300 0.015 0.000 1.368 328 I CB -0.392 37.614 38.000 0.010 0.000 1.058 328 I HN 0.200 nan 8.210 nan 0.000 0.410 329 A N 0.195 123.023 122.820 0.013 0.000 1.978 329 A HA -0.269 4.051 4.320 0.000 0.000 0.220 329 A C 1.926 179.519 177.584 0.014 0.000 1.170 329 A CA 2.141 54.187 52.037 0.015 0.000 0.636 329 A CB -0.595 18.407 19.000 0.005 0.000 0.810 329 A HN 0.354 nan 8.150 nan 0.000 0.448 330 D N -0.414 119.992 120.400 0.010 0.000 2.084 330 D HA -0.068 4.572 4.640 0.000 0.000 0.194 330 D C 2.186 178.492 176.300 0.010 0.000 0.990 330 D CA 1.607 55.611 54.000 0.006 0.000 0.826 330 D CB -0.742 40.061 40.800 0.005 0.000 0.971 330 D HN 0.373 nan 8.370 nan 0.000 0.453 331 G N 0.865 109.676 108.800 0.019 0.000 2.440 331 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 331 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 331 G C 1.802 176.730 174.900 0.047 0.000 1.154 331 G CA 0.454 45.570 45.100 0.027 0.000 0.767 331 G HN 0.292 nan 8.290 nan 0.000 0.552 332 I N 0.478 121.089 120.570 0.069 0.000 2.264 332 I HA -0.169 4.001 4.170 0.000 0.000 0.248 332 I C 2.629 178.759 176.117 0.023 0.000 1.111 332 I CA 0.890 62.262 61.300 0.121 0.000 1.382 332 I CB -0.243 37.833 38.000 0.126 0.000 1.060 332 I HN 0.212 nan 8.210 nan 0.000 0.418 333 I N 0.517 121.085 120.570 -0.004 0.000 2.193 333 I HA -0.141 4.029 4.170 0.000 0.000 0.240 333 I C 2.785 178.866 176.117 -0.060 0.000 1.084 333 I CA 1.432 62.708 61.300 -0.041 0.000 1.365 333 I CB -1.033 36.951 38.000 -0.026 0.000 1.064 333 I HN 0.201 nan 8.210 nan 0.000 0.410 334 G N 0.923 109.702 108.800 -0.036 0.000 2.529 334 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 334 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 334 G C 1.861 176.719 174.900 -0.070 0.000 1.177 334 G CA 1.218 46.293 45.100 -0.042 0.000 0.773 334 G HN 0.499 nan 8.290 nan 0.000 0.573 335 A N 0.061 122.845 122.820 -0.060 0.000 1.870 335 A HA -0.117 4.203 4.320 0.000 0.000 0.219 335 A C 2.656 180.087 177.584 -0.256 0.000 1.224 335 A CA 2.650 54.629 52.037 -0.097 0.000 0.650 335 A CB -1.091 17.939 19.000 0.051 0.000 0.836 335 A HN 0.428 nan 8.150 nan 0.000 0.454 336 V N -0.380 119.322 119.914 -0.352 0.000 2.282 336 V HA -0.300 3.820 4.120 0.000 0.000 0.249 336 V C 3.028 178.989 176.094 -0.222 0.000 1.057 336 V CA 2.350 64.419 62.300 -0.385 0.000 1.032 336 V CB -1.254 30.383 31.823 -0.311 0.000 0.645 336 V HN 0.689 nan 8.190 nan 0.000 0.447 337 A N -0.910 121.822 122.820 -0.148 0.000 1.968 337 A HA -0.202 4.118 4.320 0.000 0.000 0.217 337 A C 2.280 179.811 177.584 -0.088 0.000 1.169 337 A CA 1.726 53.702 52.037 -0.101 0.000 0.638 337 A CB -0.339 18.617 19.000 -0.073 0.000 0.812 337 A HN 0.660 nan 8.150 nan 0.000 0.446 338 E N -0.436 119.709 120.200 -0.092 0.000 2.060 338 E HA -0.058 4.292 4.350 0.000 0.000 0.189 338 E C 1.678 178.231 176.600 -0.079 0.000 0.974 338 E CA 1.042 57.399 56.400 -0.072 0.000 0.808 338 E CB 0.011 29.675 29.700 -0.061 0.000 0.768 338 E HN 0.234 nan 8.360 nan 0.000 0.453 339 V N 0.464 120.314 119.914 -0.107 0.000 2.667 339 V HA -0.019 4.101 4.120 0.000 0.000 0.252 339 V C 1.237 177.272 176.094 -0.098 0.000 1.065 339 V CA 1.215 63.456 62.300 -0.099 0.000 1.083 339 V CB -0.357 31.391 31.823 -0.124 0.000 0.692 339 V HN 0.611 nan 8.190 nan 0.000 0.468 340 G N 0.715 109.443 108.800 -0.119 0.000 2.401 340 G HA2 -0.178 3.782 3.960 0.000 0.000 0.283 340 G HA3 -0.178 3.782 3.960 0.000 0.000 0.283 340 G C -0.193 174.641 174.900 -0.109 0.000 1.117 340 G CA 0.023 45.065 45.100 -0.098 0.000 1.051 340 G HN 0.385 nan 8.290 nan 0.000 0.510 341 V N 0.489 120.302 119.914 -0.167 0.000 2.470 341 V HA 0.155 4.276 4.120 0.000 0.000 0.276 341 V C 1.477 177.509 176.094 -0.104 0.000 1.040 341 V CA 0.752 62.953 62.300 -0.167 0.000 1.008 341 V CB 0.949 32.581 31.823 -0.317 0.000 0.990 341 V HN 0.631 nan 8.190 nan 0.000 0.477 342 N N 2.681 121.345 118.700 -0.060 0.000 2.278 342 N HA 0.012 4.752 4.740 0.000 0.000 0.181 342 N C 0.720 176.215 175.510 -0.026 0.000 1.023 342 N CA 0.415 53.442 53.050 -0.038 0.000 0.862 342 N CB 0.138 38.611 38.487 -0.023 0.000 1.003 342 N HN 0.663 nan 8.380 nan 0.000 0.431 343 V N 0.631 120.538 119.914 -0.011 0.000 3.139 343 V HA 0.210 4.330 4.120 0.000 0.000 0.307 343 V C -2.261 173.835 176.094 0.003 0.000 1.095 343 V CA -1.684 60.620 62.300 0.006 0.000 1.160 343 V CB 0.144 31.984 31.823 0.029 0.000 1.003 343 V HN 0.072 nan 8.190 nan 0.000 0.489 344 P HA 0.266 nan 4.420 nan 0.000 0.276 344 P C -0.733 176.589 177.300 0.036 0.000 1.235 344 P CA -0.084 63.024 63.100 0.014 0.000 0.772 344 P CB 1.207 32.916 31.700 0.015 0.000 0.871 345 V N 4.795 124.732 119.914 0.038 0.000 2.347 345 V HA 0.158 4.278 4.120 0.000 0.000 0.280 345 V C 0.554 176.685 176.094 0.061 0.000 1.021 345 V CA -0.718 61.630 62.300 0.079 0.000 0.847 345 V CB 1.643 33.531 31.823 0.108 0.000 0.990 345 V HN 0.281 nan 8.190 nan 0.000 0.444 346 V N 6.201 126.150 119.914 0.057 0.000 2.432 346 V HA 0.448 4.568 4.120 0.000 0.000 0.275 346 V C 0.034 176.152 176.094 0.039 0.000 1.043 346 V CA -0.307 62.017 62.300 0.039 0.000 0.925 346 V CB 1.669 33.510 31.823 0.030 0.000 0.985 346 V HN 0.623 nan 8.190 nan 0.000 0.466 347 V N 5.562 125.494 119.914 0.029 0.000 2.604 347 V HA 0.647 4.767 4.120 0.000 0.000 0.305 347 V C -0.102 175.995 176.094 0.005 0.000 1.043 347 V CA -0.859 61.454 62.300 0.022 0.000 0.888 347 V CB 2.140 33.981 31.823 0.030 0.000 0.995 347 V HN 0.779 nan 8.190 nan 0.000 0.429 348 R N 4.742 125.240 120.500 -0.003 0.000 2.422 348 R HA 0.563 4.903 4.340 0.000 0.000 0.307 348 R C -1.671 174.609 176.300 -0.033 0.000 1.004 348 R CA -0.391 55.699 56.100 -0.016 0.000 0.882 348 R CB 0.904 31.198 30.300 -0.009 0.000 1.164 348 R HN 0.753 nan 8.270 nan 0.000 0.489 349 L N 2.191 123.383 121.223 -0.051 0.000 2.352 349 L HA 0.574 4.914 4.340 0.000 0.000 0.269 349 L C -0.264 176.516 176.870 -0.151 0.000 1.034 349 L CA -0.881 53.913 54.840 -0.077 0.000 0.806 349 L CB 1.599 43.624 42.059 -0.057 0.000 1.244 349 L HN 0.517 nan 8.230 nan 0.000 0.447 350 E N 0.397 120.461 120.200 -0.227 0.000 2.406 350 E HA 0.589 4.939 4.350 0.000 0.000 0.297 350 E C -0.582 175.767 176.600 -0.419 0.000 0.917 350 E CA 0.355 56.504 56.400 -0.420 0.000 0.795 350 E CB 1.525 30.754 29.700 -0.786 0.000 1.285 350 E HN 0.786 nan 8.360 nan 0.000 0.400 351 G N 3.240 111.868 108.800 -0.286 0.000 2.236 351 G HA2 -0.101 3.859 3.960 0.000 0.000 0.231 351 G HA3 -0.101 3.859 3.960 0.000 0.000 0.231 351 G C -1.053 173.798 174.900 -0.082 0.000 1.334 351 G CA -0.695 44.309 45.100 -0.160 0.000 1.137 351 G HN 0.487 nan 8.290 nan 0.000 0.482 352 N N 2.147 120.823 118.700 -0.040 0.000 2.434 352 N HA 0.346 5.086 4.740 0.000 0.000 0.268 352 N C 0.745 176.238 175.510 -0.028 0.000 1.256 352 N CA 0.959 53.995 53.050 -0.025 0.000 0.914 352 N CB 0.088 38.570 38.487 -0.007 0.000 1.088 352 N HN 0.631 nan 8.380 nan 0.000 0.478 353 N N 0.497 119.180 118.700 -0.028 0.000 2.901 353 N HA -0.217 4.523 4.740 0.000 0.000 0.248 353 N C 0.670 176.160 175.510 -0.034 0.000 1.044 353 N CA 0.804 53.839 53.050 -0.025 0.000 0.847 353 N CB -1.279 37.198 38.487 -0.016 0.000 1.127 353 N HN 0.594 nan 8.380 nan 0.000 0.562 354 A N 0.628 123.418 122.820 -0.051 0.000 1.892 354 A HA -0.214 4.106 4.320 0.000 0.000 0.218 354 A C 2.059 179.616 177.584 -0.045 0.000 1.188 354 A CA 1.925 53.925 52.037 -0.062 0.000 0.631 354 A CB -0.264 18.678 19.000 -0.097 0.000 0.822 354 A HN 0.564 nan 8.150 nan 0.000 0.447 355 E N -0.898 119.279 120.200 -0.039 0.000 2.107 355 E HA -0.119 4.231 4.350 0.000 0.000 0.191 355 E C 1.984 178.571 176.600 -0.021 0.000 0.982 355 E CA 0.981 57.364 56.400 -0.028 0.000 0.809 355 E CB -0.272 29.413 29.700 -0.025 0.000 0.756 355 E HN 0.538 nan 8.360 nan 0.000 0.459 356 L N 1.138 122.349 121.223 -0.019 0.000 2.042 356 L HA -0.056 4.284 4.340 0.000 0.000 0.210 356 L C 2.135 178.997 176.870 -0.013 0.000 1.076 356 L CA 2.382 57.214 54.840 -0.014 0.000 0.749 356 L CB -1.027 41.025 42.059 -0.012 0.000 0.893 356 L HN 0.059 nan 8.230 nan 0.000 0.432 357 G N -0.902 107.889 108.800 -0.016 0.000 2.418 357 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 357 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 357 G C 1.608 176.501 174.900 -0.012 0.000 1.158 357 G CA 0.856 45.949 45.100 -0.013 0.000 0.771 357 G HN 0.692 nan 8.290 nan 0.000 0.545 358 A N 0.513 123.323 122.820 -0.016 0.000 2.024 358 A HA -0.028 4.292 4.320 0.000 0.000 0.220 358 A C 2.176 179.754 177.584 -0.010 0.000 1.164 358 A CA 2.171 54.200 52.037 -0.013 0.000 0.643 358 A CB -0.354 18.636 19.000 -0.017 0.000 0.806 358 A HN 0.451 nan 8.150 nan 0.000 0.451 359 K N 0.027 120.420 120.400 -0.010 0.000 2.007 359 K HA -0.113 4.207 4.320 0.000 0.000 0.206 359 K C 1.935 178.530 176.600 -0.007 0.000 1.047 359 K CA 1.399 57.681 56.287 -0.009 0.000 0.937 359 K CB -0.198 32.297 32.500 -0.009 0.000 0.718 359 K HN 0.387 nan 8.250 nan 0.000 0.438 360 K N 0.752 121.148 120.400 -0.007 0.000 2.127 360 K HA -0.187 4.133 4.320 0.000 0.000 0.208 360 K C 2.170 178.766 176.600 -0.006 0.000 1.047 360 K CA 1.585 57.868 56.287 -0.007 0.000 0.927 360 K CB -0.261 32.235 32.500 -0.006 0.000 0.716 360 K HN 0.233 nan 8.250 nan 0.000 0.450 361 L N 0.392 121.612 121.223 -0.005 0.000 2.005 361 L HA -0.169 4.171 4.340 0.000 0.000 0.207 361 L C 2.715 179.582 176.870 -0.006 0.000 1.072 361 L CA 1.231 56.069 54.840 -0.004 0.000 0.744 361 L CB -0.730 41.329 42.059 0.001 0.000 0.895 361 L HN 0.206 nan 8.230 nan 0.000 0.433 362 A N -0.169 122.648 122.820 -0.005 0.000 1.908 362 A HA -0.232 4.089 4.320 0.000 0.000 0.218 362 A C 1.850 179.430 177.584 -0.007 0.000 1.181 362 A CA 2.008 54.041 52.037 -0.006 0.000 0.627 362 A CB -0.517 18.480 19.000 -0.005 0.000 0.818 362 A HN 0.411 nan 8.150 nan 0.000 0.445 363 D N -0.144 120.251 120.400 -0.008 0.000 2.312 363 D HA -0.086 4.554 4.640 0.000 0.000 0.211 363 D C 2.276 178.569 176.300 -0.010 0.000 0.964 363 D CA 1.256 55.251 54.000 -0.008 0.000 0.877 363 D CB -0.239 40.557 40.800 -0.008 0.000 0.924 363 D HN 0.599 nan 8.370 nan 0.000 0.515 364 S N -0.074 115.619 115.700 -0.012 0.000 2.400 364 S HA -0.097 4.373 4.470 0.000 0.000 0.232 364 S C 1.966 176.555 174.600 -0.018 0.000 1.025 364 S CA 1.886 60.077 58.200 -0.016 0.000 0.993 364 S CB -0.234 62.955 63.200 -0.018 0.000 0.808 364 S HN 0.357 nan 8.310 nan 0.000 0.478 365 G N 0.884 109.674 108.800 -0.016 0.000 2.299 365 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 365 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 365 G C 0.184 175.072 174.900 -0.020 0.000 1.027 365 G CA 0.246 45.336 45.100 -0.016 0.000 0.619 365 G HN 0.580 nan 8.290 nan 0.000 0.513 366 L N 0.575 121.782 121.223 -0.026 0.000 2.456 366 L HA 0.175 4.515 4.340 0.000 0.000 0.266 366 L C 1.408 178.261 176.870 -0.028 0.000 1.258 366 L CA -0.052 54.767 54.840 -0.035 0.000 0.823 366 L CB 0.059 42.089 42.059 -0.048 0.000 1.100 366 L HN 0.122 nan 8.230 nan 0.000 0.531 367 N N 1.246 119.927 118.700 -0.032 0.000 2.509 367 N HA 0.175 4.915 4.740 0.000 0.000 0.239 367 N C -0.491 175.011 175.510 -0.013 0.000 1.215 367 N CA 0.060 53.098 53.050 -0.020 0.000 0.882 367 N CB -0.171 38.303 38.487 -0.020 0.000 1.189 367 N HN 0.329 nan 8.380 nan 0.000 0.490 368 I N 1.533 122.095 120.570 -0.013 0.000 2.352 368 I HA 0.174 4.344 4.170 0.000 0.000 0.290 368 I C -0.184 175.936 176.117 0.005 0.000 1.036 368 I CA -0.548 60.752 61.300 -0.000 0.000 1.336 368 I CB 0.822 38.820 38.000 -0.004 0.000 1.407 368 I HN -0.169 nan 8.210 nan 0.000 0.497 369 I N 6.584 127.161 120.570 0.013 0.000 2.328 369 I HA 0.303 4.473 4.170 0.000 0.000 0.287 369 I C 0.592 176.716 176.117 0.012 0.000 1.012 369 I CA -0.174 61.132 61.300 0.011 0.000 1.195 369 I CB 1.326 39.334 38.000 0.014 0.000 1.350 369 I HN 0.559 nan 8.210 nan 0.000 0.464 370 A N 5.609 128.433 122.820 0.006 0.000 2.396 370 A HA 0.749 5.069 4.320 0.000 0.000 0.279 370 A C 0.467 178.052 177.584 0.002 0.000 1.165 370 A CA -0.295 51.744 52.037 0.003 0.000 0.824 370 A CB -0.114 18.885 19.000 -0.002 0.000 1.100 370 A HN 0.783 nan 8.150 nan 0.000 0.516 371 A N 3.148 125.969 122.820 0.002 0.000 2.302 371 A HA 0.575 4.895 4.320 0.000 0.000 0.285 371 A C 0.300 177.882 177.584 -0.004 0.000 1.105 371 A CA -0.568 51.471 52.037 0.003 0.000 0.816 371 A CB 0.394 19.398 19.000 0.006 0.000 1.067 371 A HN 0.742 nan 8.150 nan 0.000 0.489 372 K N 1.397 121.797 120.400 -0.000 0.000 2.319 372 K HA 0.482 4.803 4.320 0.000 0.000 0.237 372 K C 0.163 176.762 176.600 -0.001 0.000 1.113 372 K CA 0.617 56.901 56.287 -0.005 0.000 1.072 372 K CB 0.447 32.947 32.500 -0.001 0.000 1.734 372 K HN 1.403 nan 8.250 nan 0.000 0.429 373 G N 1.060 109.855 108.800 -0.008 0.000 2.663 373 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 373 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 373 G C 0.117 175.023 174.900 0.009 0.000 1.246 373 G CA -0.895 44.205 45.100 0.000 0.000 0.795 373 G HN 0.343 nan 8.290 nan 0.000 0.627 374 L N 1.146 122.378 121.223 0.016 0.000 1.951 374 L HA -0.108 4.232 4.340 0.000 0.000 0.222 374 L C 3.274 180.144 176.870 -0.001 0.000 1.078 374 L CA 3.745 58.592 54.840 0.011 0.000 0.778 374 L CB -1.115 40.958 42.059 0.023 0.000 0.893 374 L HN 0.999 nan 8.230 nan 0.000 0.436 375 T N -1.313 113.252 114.554 0.019 0.000 2.699 375 T HA -0.257 4.093 4.350 0.000 0.000 0.268 375 T C 1.523 176.275 174.700 0.086 0.000 1.036 375 T CA 1.531 63.665 62.100 0.057 0.000 1.147 375 T CB -0.586 68.361 68.868 0.131 0.000 0.862 375 T HN 0.527 nan 8.240 nan 0.000 0.446 376 D N 1.526 121.962 120.400 0.061 0.000 2.078 376 D HA -0.066 4.574 4.640 0.000 0.000 0.193 376 D C 2.346 178.673 176.300 0.045 0.000 0.990 376 D CA 1.483 55.516 54.000 0.055 0.000 0.827 376 D CB -0.557 40.263 40.800 0.033 0.000 0.975 376 D HN 0.318 nan 8.370 nan 0.000 0.451 377 A N 0.575 123.409 122.820 0.024 0.000 1.958 377 A HA -0.106 4.214 4.320 0.000 0.000 0.221 377 A C 2.403 179.995 177.584 0.013 0.000 1.178 377 A CA 2.800 54.846 52.037 0.015 0.000 0.642 377 A CB -1.269 17.734 19.000 0.004 0.000 0.816 377 A HN 0.394 nan 8.150 nan 0.000 0.453 378 A N -0.851 121.967 122.820 -0.004 0.000 1.845 378 A HA -0.245 4.075 4.320 0.000 0.000 0.215 378 A C 2.130 179.749 177.584 0.059 0.000 1.195 378 A CA 1.783 53.799 52.037 -0.034 0.000 0.616 378 A CB -0.730 18.134 19.000 -0.227 0.000 0.832 378 A HN 0.645 nan 8.150 nan 0.000 0.443 379 Q N -0.862 119.026 119.800 0.147 0.000 2.096 379 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 379 Q C 2.415 178.463 176.000 0.079 0.000 0.982 379 Q CA 1.517 57.412 55.803 0.154 0.000 0.850 379 Q CB -0.210 28.614 28.738 0.143 0.000 0.901 379 Q HN 0.637 nan 8.270 nan 0.000 0.422 380 Q N -0.100 119.734 119.800 0.058 0.000 2.002 380 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 380 Q C 2.443 178.465 176.000 0.036 0.000 0.988 380 Q CA 2.063 57.890 55.803 0.039 0.000 0.843 380 Q CB -0.662 28.094 28.738 0.030 0.000 0.908 380 Q HN 0.446 nan 8.270 nan 0.000 0.420 381 V N -1.079 118.856 119.914 0.035 0.000 2.295 381 V HA -0.195 3.925 4.120 0.000 0.000 0.246 381 V C 2.540 178.656 176.094 0.037 0.000 1.049 381 V CA 1.748 64.068 62.300 0.033 0.000 1.024 381 V CB -1.457 30.382 31.823 0.027 0.000 0.648 381 V HN 0.038 nan 8.190 nan 0.000 0.447 382 V N 1.159 121.101 119.914 0.046 0.000 2.282 382 V HA -0.305 3.815 4.120 0.000 0.000 0.249 382 V C 3.062 179.181 176.094 0.042 0.000 1.057 382 V CA 2.565 64.895 62.300 0.051 0.000 1.032 382 V CB -1.499 30.371 31.823 0.078 0.000 0.645 382 V HN 0.658 nan 8.190 nan 0.000 0.447 383 A N 0.179 123.024 122.820 0.041 0.000 1.851 383 A HA -0.177 4.143 4.320 0.000 0.000 0.216 383 A C 2.408 180.007 177.584 0.025 0.000 1.195 383 A CA 2.236 54.291 52.037 0.031 0.000 0.622 383 A CB -1.120 17.897 19.000 0.029 0.000 0.831 383 A HN 0.717 nan 8.150 nan 0.000 0.444 384 A N -1.298 121.537 122.820 0.026 0.000 2.255 384 A HA 0.212 4.532 4.320 0.000 0.000 0.218 384 A C 0.957 178.554 177.584 0.022 0.000 1.175 384 A CA 1.635 53.685 52.037 0.022 0.000 0.682 384 A CB -0.734 18.280 19.000 0.024 0.000 0.784 384 A HN 0.419 nan 8.150 nan 0.000 0.482 385 V N 0.000 119.928 119.914 0.024 0.000 2.409 385 V HA 0.000 4.120 4.120 0.000 0.000 0.244 385 V CA 0.000 62.313 62.300 0.022 0.000 1.235 385 V CB 0.000 31.838 31.823 0.026 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556