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 1piw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYPEKFEGI AIQSHEDWKN PKKTKYDPKP FYDHDIDIKI EACGVCGSDI DATA SEQUENCE HCAAGHWGNM KMPLVVGHEI VGKVVKLGPK SNSGLKVGQR VGVGAQVFSC DATA SEQUENCE LECDRCKNDN EPYCTKFVTT YSQPYEDGYV SQGGYANYVR VHEHFVVPIP DATA SEQUENCE ENIPSHLAAP LLCGGLTVYS PLVRNGCGPG KKVGIVGLGG IGSMGTLISK DATA SEQUENCE AMGAETYVIS RSSRKREDAM KMGADHYIAT LEEGDWGEKY FDTFDLIVVC DATA SEQUENCE ASSLTDIDFN IMPKAMKVGG RIVSISIPEQ HEMLSLKPYG LKAVSISYSA DATA SEQUENCE LGSIKELNQL LKLVSEKDIK IWVETLPVGE AGVHEAFERM EKGDVRYRFT DATA SEQUENCE LVGYDKEFSD 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 S N -0.530 115.204 115.700 0.057 0.000 2.667 2 S HA 0.479 4.949 4.470 -0.000 0.000 0.292 2 S C -0.201 174.441 174.600 0.071 0.000 1.126 2 S CA -0.243 58.023 58.200 0.109 0.000 0.881 2 S CB 1.713 64.983 63.200 0.117 0.000 1.132 2 S HN 0.621 nan 8.310 nan 0.000 0.492 3 Y N 3.072 123.396 120.300 0.040 0.000 2.240 3 Y HA -0.230 4.320 4.550 -0.000 0.000 0.278 3 Y C -1.101 174.717 175.900 -0.136 0.000 1.247 3 Y CA 2.675 60.670 58.100 -0.175 0.000 1.183 3 Y CB -1.108 37.073 38.460 -0.465 0.000 0.956 3 Y HN 0.488 nan 8.280 nan 0.000 0.533 4 P HA -0.043 nan 4.420 nan 0.000 0.215 4 P C 0.862 177.867 177.300 -0.492 0.000 1.157 4 P CA 1.817 64.532 63.100 -0.641 0.000 0.869 4 P CB 0.081 31.658 31.700 -0.205 0.000 0.781 5 E N -0.771 119.252 120.200 -0.296 0.000 2.318 5 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 5 E C 0.348 176.783 176.600 -0.274 0.000 0.998 5 E CA 0.796 57.044 56.400 -0.255 0.000 0.859 5 E CB 0.050 29.663 29.700 -0.144 0.000 0.812 5 E HN 0.086 nan 8.360 nan 0.000 0.492 6 K N -0.334 119.925 120.400 -0.236 0.000 2.464 6 K HA 0.430 4.750 4.320 -0.000 0.000 0.253 6 K C -1.494 175.072 176.600 -0.058 0.000 0.933 6 K CA -0.293 55.880 56.287 -0.189 0.000 0.801 6 K CB 1.425 33.883 32.500 -0.070 0.000 1.271 6 K HN -0.128 nan 8.250 nan 0.000 0.430 7 F N 0.989 120.708 119.950 -0.384 0.000 2.492 7 F HA 0.417 4.944 4.527 -0.000 0.000 0.327 7 F C 0.414 175.918 175.800 -0.493 0.000 1.079 7 F CA -0.898 56.847 58.000 -0.424 0.000 0.967 7 F CB 2.079 40.698 39.000 -0.636 0.000 1.169 7 F HN 0.401 nan 8.300 nan 0.000 0.472 8 E N 1.073 121.297 120.200 0.041 0.000 2.244 8 E HA 0.724 5.074 4.350 -0.000 0.000 0.266 8 E C -0.927 175.894 176.600 0.368 0.000 0.914 8 E CA -0.678 55.848 56.400 0.211 0.000 0.794 8 E CB 2.476 32.386 29.700 0.350 0.000 1.210 8 E HN 0.807 nan 8.360 nan 0.000 0.414 9 G N 2.019 111.168 108.800 0.582 0.000 2.547 9 G HA2 0.285 4.245 3.960 -0.000 0.000 0.291 9 G HA3 0.285 4.245 3.960 -0.000 0.000 0.291 9 G C -1.380 173.788 174.900 0.446 0.000 1.471 9 G CA -0.799 44.669 45.100 0.613 0.000 0.798 9 G HN 0.386 nan 8.290 nan 0.000 0.504 10 I N 1.688 122.488 120.570 0.383 0.000 2.311 10 I HA 0.476 4.646 4.170 -0.000 0.000 0.297 10 I C 0.804 177.032 176.117 0.185 0.000 1.131 10 I CA -0.707 60.724 61.300 0.219 0.000 1.289 10 I CB -0.103 37.995 38.000 0.163 0.000 1.446 10 I HN 0.600 nan 8.210 nan 0.000 0.524 11 A N 7.744 130.644 122.820 0.133 0.000 2.317 11 A HA 0.678 4.998 4.320 -0.000 0.000 0.327 11 A C 0.110 177.736 177.584 0.069 0.000 1.178 11 A CA -0.675 51.404 52.037 0.069 0.000 0.817 11 A CB 0.989 20.004 19.000 0.025 0.000 1.189 11 A HN 0.458 nan 8.150 nan 0.000 0.489 12 I N 2.486 123.099 120.570 0.072 0.000 2.668 12 I HA -0.021 4.149 4.170 -0.000 0.000 0.285 12 I C 0.825 176.963 176.117 0.036 0.000 1.168 12 I CA 0.525 61.888 61.300 0.105 0.000 1.424 12 I CB 0.120 38.187 38.000 0.113 0.000 1.377 12 I HN 0.709 nan 8.210 nan 0.000 0.560 13 Q N 3.794 123.620 119.800 0.044 0.000 2.396 13 Q HA 0.091 4.431 4.340 -0.000 0.000 0.209 13 Q C 0.507 176.495 176.000 -0.019 0.000 0.906 13 Q CA 0.313 56.122 55.803 0.010 0.000 0.927 13 Q CB 0.589 29.341 28.738 0.022 0.000 1.069 13 Q HN 0.818 nan 8.270 nan 0.000 0.523 14 S N -1.039 114.657 115.700 -0.008 0.000 2.578 14 S HA 0.213 4.683 4.470 -0.000 0.000 0.285 14 S C -0.136 174.494 174.600 0.050 0.000 1.126 14 S CA -0.691 57.486 58.200 -0.039 0.000 0.878 14 S CB 0.411 63.623 63.200 0.020 0.000 1.091 14 S HN 0.118 nan 8.310 nan 0.000 0.450 15 H N 1.682 120.819 119.070 0.111 0.000 2.568 15 H HA 0.115 4.671 4.556 -0.000 0.000 0.281 15 H C 0.774 176.225 175.328 0.205 0.000 1.028 15 H CA 1.329 57.453 56.048 0.126 0.000 1.199 15 H CB 0.120 29.921 29.762 0.064 0.000 1.352 15 H HN 0.692 nan 8.280 nan 0.000 0.605 16 E N -0.583 119.793 120.200 0.292 0.000 2.290 16 E HA -0.015 4.335 4.350 -0.000 0.000 0.199 16 E C 0.926 177.672 176.600 0.243 0.000 0.912 16 E CA 0.260 56.822 56.400 0.271 0.000 0.924 16 E CB 0.436 30.235 29.700 0.165 0.000 0.901 16 E HN 0.084 nan 8.360 nan 0.000 0.487 17 D N 0.574 121.079 120.400 0.176 0.000 2.561 17 D HA -0.024 4.616 4.640 -0.000 0.000 0.232 17 D C 0.749 177.119 176.300 0.116 0.000 1.198 17 D CA -0.309 53.744 54.000 0.088 0.000 0.826 17 D CB -0.151 40.685 40.800 0.059 0.000 0.992 17 D HN 0.289 nan 8.370 nan 0.000 0.490 18 W N 0.442 121.799 121.300 0.096 0.000 2.364 18 W HA -0.129 4.531 4.660 -0.000 0.000 0.281 18 W C 0.521 177.176 176.519 0.227 0.000 1.219 18 W CA 0.370 57.784 57.345 0.115 0.000 1.220 18 W CB -0.537 28.943 29.460 0.034 0.000 1.127 18 W HN 0.041 nan 8.180 nan 0.000 0.556 19 K N 0.824 120.860 120.400 -0.608 0.000 2.487 19 K HA -0.028 4.292 4.320 -0.000 0.000 0.192 19 K C -0.281 176.327 176.600 0.013 0.000 1.027 19 K CA 0.471 56.455 56.287 -0.505 0.000 1.054 19 K CB -0.282 31.747 32.500 -0.784 0.000 0.824 19 K HN 0.164 nan 8.250 nan 0.000 0.510 20 N N 0.949 119.677 118.700 0.046 0.000 2.723 20 N HA 0.153 4.893 4.740 -0.000 0.000 0.290 20 N C -2.910 172.625 175.510 0.041 0.000 1.882 20 N CA -1.285 51.791 53.050 0.043 0.000 0.851 20 N CB 1.317 39.790 38.487 -0.023 0.000 1.234 20 N HN -0.103 nan 8.380 nan 0.000 0.491 21 P HA 0.026 nan 4.420 nan 0.000 0.267 21 P C -0.587 176.728 177.300 0.024 0.000 1.200 21 P CA 0.199 63.344 63.100 0.075 0.000 0.772 21 P CB 0.703 32.456 31.700 0.088 0.000 0.855 22 K N 2.126 122.549 120.400 0.038 0.000 2.259 22 K HA 0.326 4.646 4.320 -0.000 0.000 0.252 22 K C -0.224 176.408 176.600 0.052 0.000 0.936 22 K CA -1.187 55.113 56.287 0.022 0.000 0.810 22 K CB 1.652 34.164 32.500 0.020 0.000 1.143 22 K HN 0.271 nan 8.250 nan 0.000 0.427 23 K N 1.018 121.437 120.400 0.032 0.000 2.484 23 K HA 0.062 4.382 4.320 -0.000 0.000 0.280 23 K C -0.807 175.863 176.600 0.117 0.000 1.013 23 K CA 0.834 57.164 56.287 0.071 0.000 1.029 23 K CB 0.261 32.761 32.500 -0.001 0.000 0.902 23 K HN 0.529 nan 8.250 nan 0.000 0.481 24 T N 4.166 118.842 114.554 0.204 0.000 2.923 24 T HA 0.295 4.645 4.350 -0.000 0.000 0.311 24 T C -1.245 173.643 174.700 0.314 0.000 1.183 24 T CA -0.930 61.305 62.100 0.226 0.000 1.020 24 T CB 1.337 70.336 68.868 0.219 0.000 1.165 24 T HN 0.483 nan 8.240 nan 0.000 0.482 25 K N 1.547 122.087 120.400 0.234 0.000 2.130 25 K HA 0.702 5.022 4.320 -0.000 0.000 0.268 25 K C -1.269 175.467 176.600 0.227 0.000 0.983 25 K CA -0.782 55.605 56.287 0.167 0.000 0.893 25 K CB 1.055 33.615 32.500 0.100 0.000 1.066 25 K HN 0.708 nan 8.250 nan 0.000 0.450 26 Y N -1.682 118.705 120.300 0.145 0.000 2.581 26 Y HA 0.312 4.862 4.550 -0.000 0.000 0.337 26 Y C -1.090 174.860 175.900 0.084 0.000 1.108 26 Y CA -1.598 56.569 58.100 0.110 0.000 1.033 26 Y CB 0.731 39.266 38.460 0.125 0.000 1.318 26 Y HN 0.371 nan 8.280 nan 0.000 0.459 27 D N 4.273 124.770 120.400 0.162 0.000 2.458 27 D HA 0.213 4.853 4.640 -0.000 0.000 0.243 27 D C -2.284 174.077 176.300 0.101 0.000 1.146 27 D CA -0.793 53.234 54.000 0.045 0.000 0.877 27 D CB 1.096 41.954 40.800 0.097 0.000 1.176 27 D HN 0.391 nan 8.370 nan 0.000 0.461 28 P HA 0.088 nan 4.420 nan 0.000 0.275 28 P C -0.195 176.825 177.300 -0.467 0.000 1.266 28 P CA -0.522 62.237 63.100 -0.569 0.000 0.793 28 P CB 0.557 31.452 31.700 -1.341 0.000 1.074 29 K N 0.985 120.850 120.400 -0.891 0.000 2.168 29 K HA 0.347 4.667 4.320 -0.000 0.000 0.258 29 K C -2.239 173.876 176.600 -0.808 0.000 1.010 29 K CA -1.651 53.752 56.287 -1.472 0.000 0.929 29 K CB -0.649 30.916 32.500 -1.558 0.000 0.998 29 K HN 0.272 nan 8.250 nan 0.000 0.479 30 P HA -0.093 nan 4.420 nan 0.000 0.266 30 P C -1.001 175.763 177.300 -0.894 0.000 1.195 30 P CA 0.154 62.870 63.100 -0.639 0.000 0.768 30 P CB 0.274 31.654 31.700 -0.534 0.000 0.838 31 F N 3.357 122.894 119.950 -0.688 0.000 2.445 31 F HA 0.262 4.789 4.527 -0.000 0.000 0.359 31 F C -0.051 175.461 175.800 -0.481 0.000 1.101 31 F CA -0.303 57.385 58.000 -0.519 0.000 1.177 31 F CB 0.315 39.147 39.000 -0.281 0.000 1.110 31 F HN 0.265 nan 8.300 nan 0.000 0.522 32 Y N 4.002 124.459 120.300 0.261 0.000 2.567 32 Y HA 0.118 4.668 4.550 -0.000 0.000 0.333 32 Y C 1.212 177.240 175.900 0.214 0.000 1.106 32 Y CA -1.400 56.800 58.100 0.166 0.000 1.157 32 Y CB 1.008 39.480 38.460 0.020 0.000 1.277 32 Y HN 0.525 nan 8.280 nan 0.000 0.490 33 D N -0.344 120.204 120.400 0.246 0.000 2.244 33 D HA -0.229 4.411 4.640 -0.000 0.000 0.197 33 D C 1.139 177.302 176.300 -0.227 0.000 1.006 33 D CA 1.943 55.912 54.000 -0.051 0.000 0.888 33 D CB 0.015 40.691 40.800 -0.207 0.000 0.912 33 D HN 0.608 nan 8.370 nan 0.000 0.452 34 H N -0.473 118.634 119.070 0.061 0.000 2.874 34 H HA 0.108 4.664 4.556 -0.000 0.000 0.264 34 H C 0.108 175.382 175.328 -0.090 0.000 1.007 34 H CA -0.246 55.731 56.048 -0.117 0.000 1.207 34 H CB 0.606 30.053 29.762 -0.524 0.000 1.487 34 H HN 0.075 nan 8.280 nan 0.000 0.505 35 D N 1.516 121.970 120.400 0.090 0.000 2.390 35 D HA 0.116 4.756 4.640 -0.000 0.000 0.236 35 D C 0.551 176.820 176.300 -0.051 0.000 1.189 35 D CA 0.681 54.636 54.000 -0.075 0.000 0.887 35 D CB 1.521 42.035 40.800 -0.477 0.000 1.198 35 D HN 0.139 nan 8.370 nan 0.000 0.444 36 I N 0.672 121.193 120.570 -0.082 0.000 2.686 36 I HA 0.124 4.294 4.170 -0.000 0.000 0.295 36 I C -0.772 175.353 176.117 0.013 0.000 1.114 36 I CA -0.887 60.446 61.300 0.056 0.000 1.038 36 I CB 2.278 40.350 38.000 0.121 0.000 1.238 36 I HN 0.010 nan 8.210 nan 0.000 0.420 37 D N 5.799 126.283 120.400 0.141 0.000 2.233 37 D HA 0.588 5.228 4.640 -0.000 0.000 0.240 37 D C -0.694 175.724 176.300 0.196 0.000 1.074 37 D CA 0.077 54.205 54.000 0.213 0.000 0.838 37 D CB 1.702 42.761 40.800 0.433 0.000 1.124 37 D HN 0.206 nan 8.370 nan 0.000 0.475 38 I N 1.904 122.579 120.570 0.175 0.000 2.406 38 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 38 I C 0.231 176.414 176.117 0.111 0.000 0.999 38 I CA -0.856 60.512 61.300 0.112 0.000 1.124 38 I CB 1.703 39.735 38.000 0.053 0.000 1.289 38 I HN -0.031 nan 8.210 nan 0.000 0.441 39 K N 7.199 127.632 120.400 0.055 0.000 2.262 39 K HA 0.508 4.828 4.320 -0.000 0.000 0.282 39 K C -0.445 175.984 176.600 -0.284 0.000 1.066 39 K CA -0.489 55.679 56.287 -0.199 0.000 0.901 39 K CB 0.682 33.105 32.500 -0.129 0.000 1.089 39 K HN 0.510 nan 8.250 nan 0.000 0.476 40 I N 3.512 123.810 120.570 -0.453 0.000 2.779 40 I HA -0.039 4.131 4.170 -0.000 0.000 0.285 40 I C 1.327 177.099 176.117 -0.575 0.000 1.134 40 I CA 0.430 61.401 61.300 -0.548 0.000 1.398 40 I CB 0.822 38.323 38.000 -0.832 0.000 1.404 40 I HN 0.801 nan 8.210 nan 0.000 0.587 41 E N 3.085 122.994 120.200 -0.486 0.000 2.633 41 E HA 0.514 4.864 4.350 -0.000 0.000 0.222 41 E C -0.178 176.384 176.600 -0.064 0.000 0.899 41 E CA -0.357 55.920 56.400 -0.206 0.000 1.292 41 E CB 0.978 30.634 29.700 -0.074 0.000 1.257 41 E HN 0.622 nan 8.360 nan 0.000 0.626 42 A N 0.477 123.179 122.820 -0.197 0.000 2.582 42 A HA 0.605 4.925 4.320 -0.000 0.000 0.297 42 A C -1.652 175.978 177.584 0.076 0.000 1.059 42 A CA -0.527 51.568 52.037 0.096 0.000 0.705 42 A CB 1.832 20.910 19.000 0.131 0.000 1.279 42 A HN 0.259 nan 8.150 nan 0.000 0.404 43 C N 1.220 120.681 119.300 0.268 0.000 2.880 43 C HA 0.845 5.305 4.460 -0.000 0.000 0.320 43 C C 0.537 175.696 174.990 0.282 0.000 1.176 43 C CA 0.457 59.639 59.018 0.273 0.000 1.390 43 C CB 0.919 28.892 27.740 0.389 0.000 1.846 43 C HN 1.782 nan 8.230 nan 0.000 0.478 44 G N 3.444 112.423 108.800 0.299 0.000 2.356 44 G HA2 0.533 4.493 3.960 -0.000 0.000 0.298 44 G HA3 0.533 4.493 3.960 -0.000 0.000 0.298 44 G C -0.609 174.518 174.900 0.379 0.000 1.145 44 G CA -0.180 45.102 45.100 0.302 0.000 0.850 44 G HN 0.941 nan 8.290 nan 0.000 0.487 45 V N 2.232 122.362 119.914 0.360 0.000 2.405 45 V HA 0.187 4.307 4.120 -0.000 0.000 0.264 45 V C 0.638 176.949 176.094 0.361 0.000 1.048 45 V CA -0.777 61.780 62.300 0.428 0.000 0.966 45 V CB 0.272 32.366 31.823 0.452 0.000 1.015 45 V HN 0.825 nan 8.190 nan 0.000 0.477 46 C N 4.497 124.002 119.300 0.342 0.000 2.366 46 C HA 0.673 5.133 4.460 -0.000 0.000 0.345 46 C C 2.023 177.135 174.990 0.203 0.000 1.209 46 C CA 0.157 59.350 59.018 0.293 0.000 2.050 46 C CB 0.896 28.884 27.740 0.414 0.000 2.359 46 C HN 1.032 nan 8.230 nan 0.000 0.527 47 G N 2.885 111.795 108.800 0.184 0.000 2.503 47 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.221 47 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.221 47 G C 1.623 176.585 174.900 0.104 0.000 1.131 47 G CA 1.453 46.619 45.100 0.111 0.000 0.756 47 G HN 0.819 nan 8.290 nan 0.000 0.572 48 S N 0.776 116.605 115.700 0.215 0.000 2.383 48 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 48 S C 2.009 176.525 174.600 -0.141 0.000 1.030 48 S CA 1.385 59.657 58.200 0.120 0.000 1.002 48 S CB -0.300 63.181 63.200 0.468 0.000 0.829 48 S HN 0.391 nan 8.310 nan 0.000 0.467 49 D N 1.353 121.713 120.400 -0.068 0.000 2.133 49 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 49 D C 1.825 177.870 176.300 -0.426 0.000 0.997 49 D CA 0.864 54.752 54.000 -0.187 0.000 0.840 49 D CB -0.253 40.554 40.800 0.011 0.000 0.947 49 D HN 0.286 nan 8.370 nan 0.000 0.452 50 I N 0.662 120.941 120.570 -0.484 0.000 2.162 50 I HA -0.198 3.972 4.170 -0.000 0.000 0.238 50 I C 2.350 177.829 176.117 -1.063 0.000 1.076 50 I CA 1.222 62.031 61.300 -0.819 0.000 1.353 50 I CB -1.522 36.080 38.000 -0.664 0.000 1.063 50 I HN 0.184 nan 8.210 nan 0.000 0.408 51 H N 0.054 118.532 119.070 -0.987 0.000 2.325 51 H HA -0.272 4.284 4.556 -0.000 0.000 0.293 51 H C 2.577 177.174 175.328 -1.218 0.000 1.106 51 H CA 2.275 57.571 56.048 -1.254 0.000 1.247 51 H CB -0.584 28.296 29.762 -1.470 0.000 1.359 51 H HN 0.397 nan 8.280 nan 0.000 0.488 52 C N 0.786 119.512 119.300 -0.957 0.000 2.442 52 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 52 C C 3.223 178.017 174.990 -0.325 0.000 1.237 52 C CA 1.202 59.936 59.018 -0.474 0.000 1.722 52 C CB -1.326 26.358 27.740 -0.093 0.000 2.056 52 C HN 0.625 nan 8.230 nan 0.000 0.469 53 A N 0.005 122.587 122.820 -0.398 0.000 1.933 53 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 53 A C 2.252 179.677 177.584 -0.266 0.000 1.175 53 A CA 2.043 53.956 52.037 -0.207 0.000 0.628 53 A CB -0.989 17.870 19.000 -0.236 0.000 0.814 53 A HN 0.857 nan 8.150 nan 0.000 0.444 54 A N -1.599 120.665 122.820 -0.926 0.000 2.239 54 A HA 0.382 4.702 4.320 -0.000 0.000 0.209 54 A C 1.816 179.090 177.584 -0.516 0.000 1.171 54 A CA 1.230 52.552 52.037 -1.191 0.000 0.768 54 A CB -1.154 16.725 19.000 -1.868 0.000 0.790 54 A HN 1.934 nan 8.150 nan 0.000 0.478 55 G N -1.449 107.012 108.800 -0.565 0.000 2.160 55 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 55 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 55 G C 0.514 175.253 174.900 -0.268 0.000 1.008 55 G CA 0.792 45.409 45.100 -0.804 0.000 0.724 55 G HN 0.634 nan 8.290 nan 0.000 0.514 56 H N -1.881 116.943 119.070 -0.410 0.000 2.491 56 H HA 0.063 4.619 4.556 -0.000 0.000 0.290 56 H C 1.716 177.024 175.328 -0.035 0.000 1.050 56 H CA 1.104 57.010 56.048 -0.237 0.000 1.309 56 H CB 0.048 29.649 29.762 -0.269 0.000 1.392 56 H HN 0.648 nan 8.280 nan 0.000 0.554 57 W N 0.705 121.975 121.300 -0.049 0.000 3.278 57 W HA 0.501 5.161 4.660 -0.000 0.000 0.308 57 W C 0.694 177.147 176.519 -0.109 0.000 1.253 57 W CA 0.849 58.142 57.345 -0.087 0.000 1.759 57 W CB -0.138 29.287 29.460 -0.059 0.000 1.093 57 W HN 0.223 nan 8.180 nan 0.000 0.648 58 G N 0.748 109.586 108.800 0.063 0.000 2.440 58 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.684 58 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.684 58 G C -0.908 173.992 174.900 0.001 0.000 1.309 58 G CA -1.227 43.884 45.100 0.018 0.000 0.931 58 G HN -0.062 nan 8.290 nan 0.000 0.612 59 N N 0.952 119.696 118.700 0.073 0.000 2.416 59 N HA 0.435 5.175 4.740 -0.000 0.000 0.271 59 N C 0.743 176.424 175.510 0.286 0.000 1.245 59 N CA 0.130 53.312 53.050 0.220 0.000 0.940 59 N CB 0.151 38.743 38.487 0.174 0.000 1.175 59 N HN 0.436 nan 8.380 nan 0.000 0.483 60 M N 1.932 121.874 119.600 0.570 0.000 2.233 60 M HA 0.190 4.670 4.480 -0.000 0.000 0.355 60 M C 0.459 176.822 176.300 0.104 0.000 1.191 60 M CA -0.581 54.895 55.300 0.293 0.000 1.101 60 M CB 1.014 33.816 32.600 0.335 0.000 1.592 60 M HN 0.373 nan 8.290 nan 0.000 0.461 61 K N 2.307 122.737 120.400 0.049 0.000 2.484 61 K HA 0.155 4.475 4.320 -0.000 0.000 0.280 61 K C -0.926 175.642 176.600 -0.054 0.000 1.013 61 K CA 0.140 56.421 56.287 -0.011 0.000 1.029 61 K CB 0.548 33.038 32.500 -0.018 0.000 0.902 61 K HN 0.520 nan 8.250 nan 0.000 0.481 62 M N 4.936 124.489 119.600 -0.079 0.000 2.537 62 M HA 0.399 4.879 4.480 -0.000 0.000 0.324 62 M C -2.122 174.139 176.300 -0.064 0.000 1.187 62 M CA -2.336 52.910 55.300 -0.090 0.000 0.993 62 M CB 1.310 33.843 32.600 -0.112 0.000 1.666 62 M HN 0.595 nan 8.290 nan 0.000 0.461 63 P HA 0.473 nan 4.420 nan 0.000 0.274 63 P C -1.779 175.459 177.300 -0.104 0.000 1.260 63 P CA -0.582 62.480 63.100 -0.064 0.000 0.793 63 P CB 0.465 32.145 31.700 -0.034 0.000 1.048 64 L N 0.069 121.232 121.223 -0.101 0.000 2.562 64 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 64 L C -1.432 175.347 176.870 -0.152 0.000 0.949 64 L CA -0.579 54.186 54.840 -0.124 0.000 0.879 64 L CB 1.733 43.751 42.059 -0.068 0.000 1.278 64 L HN 0.028 nan 8.230 nan 0.000 0.404 65 V N 5.779 125.562 119.914 -0.217 0.000 2.432 65 V HA 0.613 4.733 4.120 -0.000 0.000 0.275 65 V C 0.281 176.151 176.094 -0.374 0.000 1.043 65 V CA -0.316 61.861 62.300 -0.204 0.000 0.925 65 V CB 1.431 33.172 31.823 -0.136 0.000 0.985 65 V HN 0.624 nan 8.190 nan 0.000 0.466 66 V N 2.874 122.388 119.914 -0.666 0.000 3.284 66 V HA 1.002 5.122 4.120 -0.000 0.000 0.309 66 V C 0.479 175.869 176.094 -1.173 0.000 1.190 66 V CA 0.025 61.562 62.300 -1.272 0.000 1.038 66 V CB 1.635 32.789 31.823 -1.116 0.000 1.198 66 V HN 1.267 nan 8.190 nan 0.000 0.465 67 G N 0.948 109.207 108.800 -0.902 0.000 3.209 67 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.686 67 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.686 67 G C -0.535 174.589 174.900 0.373 0.000 1.065 67 G CA 0.015 45.090 45.100 -0.041 0.000 0.812 67 G HN 1.758 nan 8.290 nan 0.000 0.573 68 H N -0.233 119.104 119.070 0.445 0.000 3.074 68 H HA 0.552 5.108 4.556 -0.000 0.000 0.227 68 H C -0.238 175.243 175.328 0.254 0.000 1.365 68 H CA -0.302 55.958 56.048 0.352 0.000 1.078 68 H CB 0.720 30.676 29.762 0.323 0.000 2.347 68 H HN 0.424 nan 8.280 nan 0.000 0.567 69 E N 2.420 122.875 120.200 0.426 0.000 3.935 69 E HA 0.236 4.586 4.350 -0.000 0.000 0.226 69 E C -0.550 176.184 176.600 0.223 0.000 1.220 69 E CA -0.258 56.312 56.400 0.284 0.000 1.226 69 E CB 1.278 31.160 29.700 0.304 0.000 1.237 69 E HN 0.475 nan 8.360 nan 0.000 0.417 70 I N 1.243 121.925 120.570 0.187 0.000 2.441 70 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 70 I C -0.043 176.109 176.117 0.059 0.000 1.049 70 I CA -0.611 60.754 61.300 0.110 0.000 1.381 70 I CB 1.111 39.170 38.000 0.098 0.000 1.409 70 I HN -0.052 nan 8.210 nan 0.000 0.523 71 V N 5.223 125.141 119.914 0.007 0.000 2.577 71 V HA 0.875 4.995 4.120 -0.000 0.000 0.303 71 V C 0.223 176.277 176.094 -0.066 0.000 1.042 71 V CA -0.226 62.072 62.300 -0.003 0.000 0.872 71 V CB 1.585 33.424 31.823 0.026 0.000 0.998 71 V HN 1.027 nan 8.190 nan 0.000 0.423 72 G N 3.949 112.719 108.800 -0.050 0.000 2.554 72 G HA2 0.606 4.566 3.960 -0.000 0.000 0.306 72 G HA3 0.606 4.566 3.960 -0.000 0.000 0.306 72 G C -1.877 173.003 174.900 -0.034 0.000 1.320 72 G CA -0.796 44.257 45.100 -0.079 0.000 0.800 72 G HN 0.484 nan 8.290 nan 0.000 0.481 73 K N -0.183 120.196 120.400 -0.036 0.000 2.138 73 K HA 0.628 4.948 4.320 -0.000 0.000 0.263 73 K C 0.047 176.655 176.600 0.013 0.000 0.965 73 K CA -0.446 55.836 56.287 -0.008 0.000 0.868 73 K CB 1.939 34.432 32.500 -0.012 0.000 1.083 73 K HN 0.300 nan 8.250 nan 0.000 0.443 74 V N 3.647 123.577 119.914 0.026 0.000 2.585 74 V HA -0.013 4.107 4.120 -0.000 0.000 0.296 74 V C 0.749 176.864 176.094 0.034 0.000 1.035 74 V CA 0.223 62.551 62.300 0.047 0.000 1.084 74 V CB 1.198 33.051 31.823 0.050 0.000 0.953 74 V HN 0.634 nan 8.190 nan 0.000 0.483 75 V N 4.507 124.448 119.914 0.045 0.000 3.604 75 V HA 0.343 4.463 4.120 -0.000 0.000 0.277 75 V C 0.388 176.468 176.094 -0.024 0.000 1.399 75 V CA 0.628 62.913 62.300 -0.025 0.000 1.034 75 V CB 0.322 32.094 31.823 -0.084 0.000 0.824 75 V HN 0.916 nan 8.190 nan 0.000 0.439 76 K N 0.247 120.700 120.400 0.088 0.000 2.610 76 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 76 K C -2.073 174.662 176.600 0.225 0.000 0.943 76 K CA -0.591 55.784 56.287 0.146 0.000 0.862 76 K CB 1.629 34.276 32.500 0.246 0.000 1.376 76 K HN 0.106 nan 8.250 nan 0.000 0.412 77 L N 2.320 123.647 121.223 0.173 0.000 2.334 77 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 77 L C 0.862 177.853 176.870 0.202 0.000 1.013 77 L CA -1.145 53.813 54.840 0.196 0.000 0.816 77 L CB 1.816 43.941 42.059 0.110 0.000 1.278 77 L HN 0.830 nan 8.230 nan 0.000 0.431 78 G N 1.448 110.429 108.800 0.302 0.000 2.544 78 G HA2 0.248 4.208 3.960 -0.000 0.000 0.242 78 G HA3 0.248 4.208 3.960 -0.000 0.000 0.242 78 G C -1.953 172.966 174.900 0.031 0.000 1.247 78 G CA -0.816 44.439 45.100 0.258 0.000 0.840 78 G HN 0.445 nan 8.290 nan 0.000 0.578 79 P HA -0.151 nan 4.420 nan 0.000 0.214 79 P C 1.175 178.427 177.300 -0.080 0.000 1.172 79 P CA 1.590 64.639 63.100 -0.085 0.000 0.925 79 P CB 0.158 31.797 31.700 -0.101 0.000 0.793 80 K N -0.384 119.922 120.400 -0.158 0.000 2.745 80 K HA 0.180 4.500 4.320 -0.000 0.000 0.223 80 K C 0.703 177.245 176.600 -0.097 0.000 1.057 80 K CA -0.189 55.990 56.287 -0.181 0.000 1.217 80 K CB -0.207 32.074 32.500 -0.366 0.000 0.993 80 K HN 0.075 nan 8.250 nan 0.000 0.478 81 S N 2.177 117.876 115.700 -0.001 0.000 2.596 81 S HA 0.091 4.561 4.470 -0.000 0.000 0.260 81 S C -0.273 174.395 174.600 0.115 0.000 1.336 81 S CA -0.291 57.971 58.200 0.103 0.000 0.993 81 S CB 0.209 63.467 63.200 0.097 0.000 0.923 81 S HN 0.704 nan 8.310 nan 0.000 0.567 82 N N -0.603 118.175 118.700 0.130 0.000 4.460 82 N HA 0.214 4.954 4.740 -0.000 0.000 0.170 82 N C -0.945 174.620 175.510 0.092 0.000 1.275 82 N CA -0.050 53.060 53.050 0.101 0.000 0.913 82 N CB 0.104 38.656 38.487 0.109 0.000 1.679 82 N HN 0.427 nan 8.380 nan 0.000 0.864 83 S N -0.183 115.559 115.700 0.070 0.000 2.843 83 S HA 0.372 4.842 4.470 -0.000 0.000 0.194 83 S C 1.272 175.896 174.600 0.041 0.000 0.785 83 S CA 0.082 58.315 58.200 0.055 0.000 1.333 83 S CB -0.151 63.087 63.200 0.063 0.000 1.290 83 S HN 1.673 nan 8.310 nan 0.000 0.563 84 G N 1.879 110.704 108.800 0.040 0.000 2.257 84 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 84 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 84 G C 0.111 175.031 174.900 0.034 0.000 0.984 84 G CA 0.407 45.526 45.100 0.032 0.000 0.626 84 G HN 0.713 nan 8.290 nan 0.000 0.540 85 L N 0.943 122.192 121.223 0.043 0.000 2.615 85 L HA 0.232 4.572 4.340 -0.000 0.000 0.271 85 L C 0.296 177.193 176.870 0.045 0.000 1.183 85 L CA 0.313 55.181 54.840 0.046 0.000 0.933 85 L CB 0.391 42.487 42.059 0.062 0.000 1.199 85 L HN -0.016 nan 8.230 nan 0.000 0.487 86 K N 3.114 123.536 120.400 0.037 0.000 2.292 86 K HA 0.346 4.666 4.320 -0.000 0.000 0.257 86 K C -0.637 175.981 176.600 0.030 0.000 0.940 86 K CA -0.864 55.442 56.287 0.032 0.000 0.811 86 K CB 2.146 34.661 32.500 0.024 0.000 1.120 86 K HN 0.181 nan 8.250 nan 0.000 0.428 87 V N 2.085 122.017 119.914 0.030 0.000 2.678 87 V HA -0.017 4.103 4.120 -0.000 0.000 0.304 87 V C 1.589 177.692 176.094 0.015 0.000 1.086 87 V CA 1.879 64.193 62.300 0.024 0.000 1.246 87 V CB -0.438 31.394 31.823 0.015 0.000 0.861 87 V HN 1.111 nan 8.190 nan 0.000 0.491 88 G N 2.793 111.600 108.800 0.013 0.000 2.254 88 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 88 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 88 G C 0.302 175.209 174.900 0.011 0.000 1.003 88 G CA 0.303 45.407 45.100 0.008 0.000 0.622 88 G HN 0.827 nan 8.290 nan 0.000 0.507 89 Q N 0.661 120.470 119.800 0.016 0.000 2.395 89 Q HA 0.417 4.757 4.340 -0.000 0.000 0.271 89 Q C 0.585 176.595 176.000 0.016 0.000 1.026 89 Q CA -0.306 55.507 55.803 0.017 0.000 0.900 89 Q CB 0.318 29.069 28.738 0.022 0.000 1.266 89 Q HN 0.433 nan 8.270 nan 0.000 0.430 90 R N 3.603 124.111 120.500 0.014 0.000 2.235 90 R HA 0.250 4.590 4.340 -0.000 0.000 0.338 90 R C -0.594 175.716 176.300 0.017 0.000 1.087 90 R CA -0.363 55.745 56.100 0.012 0.000 0.948 90 R CB 0.010 30.318 30.300 0.013 0.000 1.099 90 R HN 0.495 nan 8.270 nan 0.000 0.483 91 V N 0.834 120.759 119.914 0.019 0.000 3.345 91 V HA 0.956 5.076 4.120 -0.000 0.000 0.308 91 V C 0.126 176.238 176.094 0.029 0.000 1.168 91 V CA -0.567 61.749 62.300 0.027 0.000 1.024 91 V CB 1.704 33.549 31.823 0.038 0.000 1.211 91 V HN 0.690 nan 8.190 nan 0.000 0.461 92 G N -0.863 107.961 108.800 0.040 0.000 2.667 92 G HA2 0.652 4.612 3.960 -0.000 0.000 0.298 92 G HA3 0.652 4.612 3.960 -0.000 0.000 0.298 92 G C -1.765 173.178 174.900 0.072 0.000 1.377 92 G CA -0.625 44.505 45.100 0.050 0.000 0.964 92 G HN 1.041 nan 8.290 nan 0.000 0.493 93 V N 0.686 120.654 119.914 0.090 0.000 2.638 93 V HA 0.814 4.934 4.120 -0.000 0.000 0.306 93 V C 0.791 176.957 176.094 0.120 0.000 1.052 93 V CA 0.174 62.546 62.300 0.120 0.000 0.885 93 V CB 1.485 33.388 31.823 0.133 0.000 0.999 93 V HN 1.092 nan 8.190 nan 0.000 0.424 94 G N 2.086 110.951 108.800 0.109 0.000 2.945 94 G HA2 0.576 4.536 3.960 -0.000 0.000 0.156 94 G HA3 0.576 4.536 3.960 -0.000 0.000 0.156 94 G C 1.074 175.963 174.900 -0.017 0.000 1.375 94 G CA 0.341 45.474 45.100 0.056 0.000 1.039 94 G HN 0.878 nan 8.290 nan 0.000 0.586 95 A N -1.214 121.493 122.820 -0.188 0.000 1.897 95 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 95 A C 1.543 179.042 177.584 -0.142 0.000 1.181 95 A CA 1.201 53.044 52.037 -0.323 0.000 0.620 95 A CB -0.558 18.157 19.000 -0.476 0.000 0.821 95 A HN 0.522 nan 8.150 nan 0.000 0.443 96 Q N -0.977 118.780 119.800 -0.071 0.000 2.306 96 Q HA 0.454 4.794 4.340 -0.000 0.000 0.241 96 Q C -0.130 175.629 176.000 -0.401 0.000 0.948 96 Q CA 0.066 55.716 55.803 -0.254 0.000 0.886 96 Q CB 1.355 30.084 28.738 -0.016 0.000 1.227 96 Q HN 0.144 nan 8.270 nan 0.000 0.457 97 V N 3.801 123.233 119.914 -0.803 0.000 3.432 97 V HA 0.333 4.453 4.120 -0.000 0.000 0.290 97 V C -1.330 174.252 176.094 -0.853 0.000 1.591 97 V CA -0.050 61.867 62.300 -0.639 0.000 1.069 97 V CB 0.634 32.326 31.823 -0.219 0.000 0.892 97 V HN 0.712 nan 8.190 nan 0.000 0.436 98 F N -0.531 118.482 119.950 -1.562 0.000 2.725 98 F HA 0.702 5.229 4.527 -0.000 0.000 0.309 98 F C -0.905 174.560 175.800 -0.560 0.000 1.132 98 F CA 0.004 57.460 58.000 -0.907 0.000 0.957 98 F CB 1.625 40.448 39.000 -0.295 0.000 1.286 98 F HN -0.213 nan 8.300 nan 0.000 0.440 99 S N 1.477 116.331 115.700 -1.411 0.000 2.547 99 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 99 S C 0.380 174.342 174.600 -1.063 0.000 1.150 99 S CA -0.205 57.527 58.200 -0.781 0.000 0.850 99 S CB 0.858 63.993 63.200 -0.109 0.000 1.118 99 S HN 1.402 nan 8.310 nan 0.000 0.461 100 C N 3.248 122.266 119.300 -0.470 0.000 2.419 100 C HA 0.246 4.706 4.460 -0.000 0.000 0.283 100 C C 1.800 176.646 174.990 -0.240 0.000 1.373 100 C CA 0.797 59.668 59.018 -0.245 0.000 1.781 100 C CB -2.133 25.574 27.740 -0.055 0.000 1.886 100 C HN 0.936 nan 8.230 nan 0.000 0.520 101 L N -0.364 120.674 121.223 -0.308 0.000 4.312 101 L HA -0.306 4.034 4.340 -0.000 0.000 0.427 101 L C 1.381 178.150 176.870 -0.168 0.000 1.149 101 L CA 1.595 56.252 54.840 -0.304 0.000 0.978 101 L CB -2.017 39.813 42.059 -0.381 0.000 1.963 101 L HN 0.613 nan 8.230 nan 0.000 0.970 102 E N -1.518 118.618 120.200 -0.107 0.000 2.535 102 E HA 0.070 4.420 4.350 -0.000 0.000 0.216 102 E C 0.999 177.575 176.600 -0.040 0.000 0.845 102 E CA 0.431 56.795 56.400 -0.059 0.000 1.306 102 E CB 0.580 30.262 29.700 -0.031 0.000 1.291 102 E HN 0.670 nan 8.360 nan 0.000 0.635 103 C N 0.991 120.268 119.300 -0.037 0.000 2.705 103 C HA 0.193 4.653 4.460 -0.000 0.000 0.382 103 C C 1.652 176.628 174.990 -0.022 0.000 1.322 103 C CA -0.663 58.343 59.018 -0.020 0.000 2.290 103 C CB 0.793 28.528 27.740 -0.009 0.000 2.650 103 C HN 0.221 nan 8.230 nan 0.000 0.695 104 D N 0.590 120.981 120.400 -0.015 0.000 2.106 104 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 104 D C 2.341 178.631 176.300 -0.016 0.000 0.997 104 D CA 1.829 55.818 54.000 -0.017 0.000 0.834 104 D CB -0.359 40.431 40.800 -0.016 0.000 0.956 104 D HN 0.658 nan 8.370 nan 0.000 0.448 105 R N -0.062 120.433 120.500 -0.007 0.000 2.119 105 R HA -0.152 4.188 4.340 -0.000 0.000 0.246 105 R C 2.554 178.861 176.300 0.011 0.000 1.146 105 R CA 1.310 57.414 56.100 0.008 0.000 0.962 105 R CB -0.715 29.608 30.300 0.038 0.000 0.863 105 R HN 0.265 nan 8.270 nan 0.000 0.442 106 C N 0.550 119.843 119.300 -0.012 0.000 2.462 106 C HA -0.059 4.401 4.460 -0.000 0.000 0.278 106 C C 2.284 177.246 174.990 -0.047 0.000 1.253 106 C CA 0.683 59.674 59.018 -0.045 0.000 1.713 106 C CB -0.520 27.157 27.740 -0.105 0.000 2.049 106 C HN 0.460 nan 8.230 nan 0.000 0.477 107 K N 0.535 120.908 120.400 -0.044 0.000 2.362 107 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 107 K C 1.305 177.893 176.600 -0.020 0.000 1.046 107 K CA 0.646 56.913 56.287 -0.034 0.000 0.952 107 K CB -0.187 32.295 32.500 -0.030 0.000 0.753 107 K HN 0.461 nan 8.250 nan 0.000 0.466 108 N N 1.253 119.943 118.700 -0.017 0.000 2.251 108 N HA -0.043 4.697 4.740 -0.000 0.000 0.217 108 N C -1.035 174.469 175.510 -0.009 0.000 1.124 108 N CA 0.301 53.342 53.050 -0.017 0.000 0.843 108 N CB 0.363 38.835 38.487 -0.024 0.000 1.024 108 N HN 0.064 nan 8.380 nan 0.000 0.501 109 D N 0.822 121.224 120.400 0.003 0.000 2.718 109 D HA -0.166 4.474 4.640 -0.000 0.000 0.242 109 D C -0.587 175.741 176.300 0.046 0.000 1.123 109 D CA 0.465 54.478 54.000 0.021 0.000 0.690 109 D CB -1.350 39.455 40.800 0.009 0.000 1.059 109 D HN 0.391 nan 8.370 nan 0.000 0.429 110 N N 0.631 119.377 118.700 0.076 0.000 2.547 110 N HA -0.024 4.716 4.740 -0.000 0.000 0.285 110 N C 1.466 177.119 175.510 0.239 0.000 1.600 110 N CA -0.178 52.977 53.050 0.174 0.000 0.872 110 N CB 0.629 39.162 38.487 0.077 0.000 1.412 110 N HN 0.343 nan 8.380 nan 0.000 0.489 111 E N -0.180 120.118 120.200 0.162 0.000 2.333 111 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 111 E C -1.374 175.359 176.600 0.222 0.000 1.007 111 E CA 0.701 57.200 56.400 0.165 0.000 0.845 111 E CB -0.853 28.937 29.700 0.151 0.000 0.766 111 E HN 0.225 nan 8.360 nan 0.000 0.507 112 P HA -0.077 nan 4.420 nan 0.000 0.229 112 P C 0.143 177.135 177.300 -0.513 0.000 1.160 112 P CA 0.956 63.989 63.100 -0.111 0.000 0.777 112 P CB -0.205 31.280 31.700 -0.357 0.000 0.814 113 Y N -2.564 117.724 120.300 -0.020 0.000 2.658 113 Y HA 0.224 4.774 4.550 -0.000 0.000 0.276 113 Y C 1.114 177.004 175.900 -0.016 0.000 1.167 113 Y CA -1.048 57.010 58.100 -0.071 0.000 1.230 113 Y CB -0.909 37.511 38.460 -0.067 0.000 1.144 113 Y HN -0.054 nan 8.280 nan 0.000 0.529 114 C N 0.629 120.006 119.300 0.129 0.000 2.605 114 C HA 0.128 4.588 4.460 -0.000 0.000 0.404 114 C C 1.981 177.034 174.990 0.104 0.000 1.284 114 C CA 0.328 59.410 59.018 0.107 0.000 2.199 114 C CB 0.578 28.369 27.740 0.084 0.000 2.647 114 C HN 0.694 nan 8.230 nan 0.000 0.604 115 T N 2.912 117.510 114.554 0.074 0.000 2.788 115 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 115 T C 1.187 175.948 174.700 0.102 0.000 1.044 115 T CA 1.439 63.580 62.100 0.069 0.000 1.139 115 T CB -0.117 68.781 68.868 0.050 0.000 0.867 115 T HN 0.734 nan 8.240 nan 0.000 0.454 116 K N 1.343 121.812 120.400 0.115 0.000 2.596 116 K HA 0.214 4.534 4.320 -0.000 0.000 0.211 116 K C 0.057 176.773 176.600 0.194 0.000 1.046 116 K CA -0.410 55.976 56.287 0.166 0.000 1.202 116 K CB -0.589 32.033 32.500 0.203 0.000 0.925 116 K HN 0.389 nan 8.250 nan 0.000 0.486 117 F N 1.606 121.558 119.950 0.002 0.000 2.602 117 F HA -0.020 4.507 4.527 -0.000 0.000 0.367 117 F C -0.139 175.632 175.800 -0.048 0.000 1.126 117 F CA 0.058 58.029 58.000 -0.049 0.000 1.321 117 F CB 0.591 39.535 39.000 -0.093 0.000 1.094 117 F HN -0.215 nan 8.300 nan 0.000 0.594 118 V N 5.501 124.803 119.914 -1.019 0.000 2.612 118 V HA 0.222 4.342 4.120 -0.000 0.000 0.301 118 V C -0.118 175.330 176.094 -1.076 0.000 1.059 118 V CA -0.846 60.959 62.300 -0.824 0.000 0.886 118 V CB 1.440 32.943 31.823 -0.533 0.000 1.007 118 V HN 0.938 nan 8.190 nan 0.000 0.426 119 T N 2.356 116.475 114.554 -0.725 0.000 2.910 119 T HA 0.170 4.520 4.350 -0.000 0.000 0.293 119 T C 1.523 176.017 174.700 -0.343 0.000 1.015 119 T CA 0.600 62.415 62.100 -0.474 0.000 1.094 119 T CB 1.292 70.051 68.868 -0.181 0.000 0.968 119 T HN 0.833 nan 8.240 nan 0.000 0.521 120 T N 3.343 117.754 114.554 -0.238 0.000 2.714 120 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 120 T C 0.177 174.918 174.700 0.068 0.000 1.036 120 T CA 2.188 64.256 62.100 -0.053 0.000 1.148 120 T CB -0.596 68.336 68.868 0.106 0.000 0.856 120 T HN 0.788 nan 8.240 nan 0.000 0.462 121 Y N -3.036 117.311 120.300 0.078 0.000 2.588 121 Y HA 0.648 5.198 4.550 -0.000 0.000 0.343 121 Y C 0.545 176.476 175.900 0.051 0.000 1.065 121 Y CA -1.278 56.857 58.100 0.059 0.000 1.038 121 Y CB 1.202 39.684 38.460 0.037 0.000 1.297 121 Y HN -0.107 nan 8.280 nan 0.000 0.467 122 S N -0.143 115.716 115.700 0.266 0.000 3.482 122 S HA -0.261 4.209 4.470 -0.000 0.000 0.294 122 S C -0.431 174.215 174.600 0.076 0.000 1.244 122 S CA 1.237 59.550 58.200 0.190 0.000 0.911 122 S CB -1.455 61.939 63.200 0.323 0.000 1.070 122 S HN 0.843 nan 8.310 nan 0.000 0.614 123 Q N 0.697 120.500 119.800 0.005 0.000 2.359 123 Q HA 0.504 4.844 4.340 -0.000 0.000 0.274 123 Q C -2.985 172.974 176.000 -0.068 0.000 1.074 123 Q CA -2.168 53.602 55.803 -0.056 0.000 0.810 123 Q CB 2.524 31.179 28.738 -0.139 0.000 1.342 123 Q HN 0.128 nan 8.270 nan 0.000 0.427 124 P HA 0.173 nan 4.420 nan 0.000 0.288 124 P C -1.191 176.116 177.300 0.010 0.000 1.267 124 P CA -0.175 62.947 63.100 0.037 0.000 0.815 124 P CB 1.012 32.739 31.700 0.044 0.000 0.989 125 Y N 0.446 120.765 120.300 0.031 0.000 2.314 125 Y HA 0.084 4.634 4.550 -0.000 0.000 0.359 125 Y C 2.422 178.304 175.900 -0.029 0.000 1.360 125 Y CA 0.065 58.137 58.100 -0.048 0.000 1.697 125 Y CB 0.141 38.556 38.460 -0.075 0.000 1.630 125 Y HN 0.412 nan 8.280 nan 0.000 0.583 126 E N 0.209 120.489 120.200 0.134 0.000 2.153 126 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 126 E C 1.218 177.868 176.600 0.083 0.000 0.988 126 E CA 1.584 58.027 56.400 0.072 0.000 0.811 126 E CB -0.259 29.457 29.700 0.027 0.000 0.746 126 E HN 0.721 nan 8.360 nan 0.000 0.466 127 D N -0.831 119.636 120.400 0.110 0.000 2.348 127 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 127 D C 1.348 177.727 176.300 0.133 0.000 0.970 127 D CA 0.996 55.063 54.000 0.112 0.000 0.889 127 D CB 0.013 40.897 40.800 0.140 0.000 0.912 127 D HN 0.231 nan 8.370 nan 0.000 0.524 128 G N -0.850 108.047 108.800 0.160 0.000 2.194 128 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.236 128 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.236 128 G C -0.066 174.935 174.900 0.168 0.000 0.987 128 G CA 0.005 45.186 45.100 0.134 0.000 0.635 128 G HN 0.512 nan 8.290 nan 0.000 0.520 129 Y N 1.763 122.135 120.300 0.120 0.000 2.465 129 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 129 Y C 0.597 176.616 175.900 0.198 0.000 1.102 129 Y CA -0.346 57.831 58.100 0.128 0.000 1.358 129 Y CB 1.018 39.526 38.460 0.080 0.000 1.213 129 Y HN 0.131 nan 8.280 nan 0.000 0.525 130 V N 7.432 127.245 119.914 -0.169 0.000 2.372 130 V HA 0.071 4.191 4.120 -0.000 0.000 0.261 130 V C 0.026 176.179 176.094 0.098 0.000 1.055 130 V CA -0.555 61.731 62.300 -0.024 0.000 0.930 130 V CB 0.001 31.766 31.823 -0.096 0.000 1.031 130 V HN 0.941 nan 8.190 nan 0.000 0.479 131 S N 5.243 121.124 115.700 0.302 0.000 2.817 131 S HA -0.048 4.422 4.470 -0.000 0.000 0.333 131 S C 0.233 175.017 174.600 0.307 0.000 1.227 131 S CA 0.173 58.594 58.200 0.369 0.000 1.027 131 S CB 0.795 64.047 63.200 0.086 0.000 0.732 131 S HN 0.710 nan 8.310 nan 0.000 0.499 132 Q N 2.905 122.938 119.800 0.388 0.000 3.062 132 Q HA 0.527 4.867 4.340 -0.000 0.000 0.214 132 Q C 1.292 177.452 176.000 0.267 0.000 1.160 132 Q CA 0.401 56.343 55.803 0.232 0.000 0.318 132 Q CB -0.841 27.981 28.738 0.140 0.000 5.730 132 Q HN 1.261 nan 8.270 nan 0.000 0.318 133 G N -0.330 108.666 108.800 0.325 0.000 3.106 133 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.687 133 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.687 133 G C 0.626 175.656 174.900 0.216 0.000 1.527 133 G CA 0.951 46.221 45.100 0.282 0.000 1.058 133 G HN 0.995 nan 8.290 nan 0.000 0.561 134 G N -0.994 107.933 108.800 0.212 0.000 2.134 134 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.225 134 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.225 134 G C 0.435 175.613 174.900 0.465 0.000 1.944 134 G CA 0.551 45.816 45.100 0.275 0.000 1.512 134 G HN 1.493 nan 8.290 nan 0.000 0.493 135 Y N 3.513 123.938 120.300 0.209 0.000 2.971 135 Y HA 0.759 5.309 4.550 -0.000 0.000 0.384 135 Y C 1.059 177.142 175.900 0.305 0.000 1.166 135 Y CA -0.338 57.921 58.100 0.265 0.000 1.973 135 Y CB -0.835 37.705 38.460 0.134 0.000 2.082 135 Y HN 0.835 nan 8.280 nan 0.000 0.420 136 A N 0.459 123.519 122.820 0.399 0.000 2.524 136 A HA 0.408 4.728 4.320 -0.000 0.000 0.289 136 A C 0.816 178.125 177.584 -0.459 0.000 1.248 136 A CA -0.449 51.600 52.037 0.021 0.000 0.712 136 A CB 0.646 19.742 19.000 0.160 0.000 1.312 136 A HN 0.429 nan 8.150 nan 0.000 0.441 137 N N -1.842 116.273 118.700 -0.974 0.000 2.416 137 N HA 0.132 4.872 4.740 -0.000 0.000 0.177 137 N C -0.537 174.323 175.510 -1.083 0.000 1.036 137 N CA 0.786 53.190 53.050 -1.077 0.000 0.901 137 N CB 0.069 37.945 38.487 -1.017 0.000 0.976 137 N HN 0.537 nan 8.380 nan 0.000 0.444 138 Y N -0.285 119.638 120.300 -0.628 0.000 2.571 138 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 138 Y C -1.008 174.459 175.900 -0.720 0.000 1.076 138 Y CA -1.188 56.455 58.100 -0.763 0.000 1.029 138 Y CB 2.294 40.007 38.460 -1.245 0.000 1.308 138 Y HN -0.270 nan 8.280 nan 0.000 0.461 139 V N 2.826 122.639 119.914 -0.168 0.000 2.760 139 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 139 V C -1.380 174.805 176.094 0.151 0.000 1.077 139 V CA -0.839 61.490 62.300 0.049 0.000 0.910 139 V CB 2.055 33.926 31.823 0.081 0.000 1.008 139 V HN 0.813 nan 8.190 nan 0.000 0.424 140 R N 4.775 125.413 120.500 0.230 0.000 2.288 140 R HA 0.787 5.127 4.340 -0.000 0.000 0.326 140 R C -1.950 174.370 176.300 0.033 0.000 0.959 140 R CA -0.256 55.886 56.100 0.070 0.000 0.834 140 R CB 1.465 31.742 30.300 -0.038 0.000 1.157 140 R HN 0.582 nan 8.270 nan 0.000 0.470 141 V N 3.764 123.703 119.914 0.041 0.000 2.760 141 V HA 0.201 4.321 4.120 -0.000 0.000 0.309 141 V C -0.275 175.949 176.094 0.217 0.000 1.077 141 V CA -1.101 61.287 62.300 0.147 0.000 0.910 141 V CB 1.465 33.400 31.823 0.187 0.000 1.008 141 V HN 0.760 nan 8.190 nan 0.000 0.424 142 H N 3.926 123.130 119.070 0.223 0.000 3.034 142 H HA -0.009 4.547 4.556 -0.000 0.000 0.324 142 H C 1.462 176.994 175.328 0.341 0.000 1.015 142 H CA 1.106 57.350 56.048 0.327 0.000 1.429 142 H CB 1.007 31.065 29.762 0.494 0.000 1.429 142 H HN 0.977 nan 8.280 nan 0.000 0.585 143 E N 3.326 123.773 120.200 0.411 0.000 2.187 143 E HA -0.369 3.981 4.350 -0.000 0.000 0.199 143 E C 1.482 178.303 176.600 0.369 0.000 1.004 143 E CA 1.800 58.400 56.400 0.334 0.000 0.813 143 E CB -0.477 29.348 29.700 0.209 0.000 0.736 143 E HN 0.870 nan 8.360 nan 0.000 0.468 144 H N -0.313 119.070 119.070 0.522 0.000 2.489 144 H HA -0.112 4.444 4.556 -0.000 0.000 0.295 144 H C 0.571 175.756 175.328 -0.239 0.000 1.082 144 H CA 1.555 57.627 56.048 0.041 0.000 1.295 144 H CB -0.075 29.549 29.762 -0.230 0.000 1.380 144 H HN 0.221 nan 8.280 nan 0.000 0.548 145 F N -0.003 120.022 119.950 0.125 0.000 2.684 145 F HA 0.257 4.784 4.527 -0.000 0.000 0.298 145 F C -0.255 175.570 175.800 0.041 0.000 1.120 145 F CA -0.299 57.728 58.000 0.045 0.000 1.332 145 F CB 0.649 39.705 39.000 0.093 0.000 0.986 145 F HN -0.096 nan 8.300 nan 0.000 0.524 146 V N 1.700 121.694 119.914 0.135 0.000 2.417 146 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 146 V C -0.069 176.042 176.094 0.029 0.000 1.024 146 V CA -1.163 61.199 62.300 0.104 0.000 0.861 146 V CB 1.663 33.559 31.823 0.122 0.000 0.985 146 V HN -0.031 nan 8.190 nan 0.000 0.436 147 V N 3.138 123.067 119.914 0.026 0.000 2.919 147 V HA 0.788 4.908 4.120 -0.000 0.000 0.316 147 V C -2.858 173.243 176.094 0.012 0.000 1.077 147 V CA -2.931 59.368 62.300 -0.001 0.000 0.977 147 V CB 1.941 33.760 31.823 -0.008 0.000 1.039 147 V HN 0.673 nan 8.190 nan 0.000 0.441 148 P HA 0.457 nan 4.420 nan 0.000 0.282 148 P C -0.977 176.328 177.300 0.008 0.000 1.249 148 P CA -0.326 62.779 63.100 0.009 0.000 0.806 148 P CB 0.600 32.303 31.700 0.005 0.000 0.984 149 I N 3.775 124.352 120.570 0.012 0.000 2.312 149 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 149 I C -2.128 173.994 176.117 0.009 0.000 1.008 149 I CA -3.348 57.959 61.300 0.011 0.000 1.226 149 I CB 0.275 38.286 38.000 0.018 0.000 1.371 149 I HN 0.132 nan 8.210 nan 0.000 0.468 150 P HA -0.007 nan 4.420 nan 0.000 0.260 150 P C 0.968 178.273 177.300 0.008 0.000 1.172 150 P CA 0.272 63.374 63.100 0.002 0.000 0.760 150 P CB 0.613 32.310 31.700 -0.004 0.000 0.773 151 E N 2.618 122.823 120.200 0.009 0.000 2.208 151 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 151 E C 1.114 177.723 176.600 0.015 0.000 1.014 151 E CA 1.337 57.744 56.400 0.013 0.000 0.819 151 E CB -0.152 29.555 29.700 0.011 0.000 0.735 151 E HN 0.571 nan 8.360 nan 0.000 0.469 152 N N 0.629 119.337 118.700 0.012 0.000 2.322 152 N HA 0.009 4.749 4.740 -0.000 0.000 0.216 152 N C -0.180 175.340 175.510 0.016 0.000 1.144 152 N CA 0.190 53.249 53.050 0.015 0.000 0.830 152 N CB 0.110 38.604 38.487 0.011 0.000 1.034 152 N HN 0.095 nan 8.380 nan 0.000 0.484 153 I N 1.039 121.620 120.570 0.017 0.000 2.382 153 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 153 I C -2.424 173.713 176.117 0.034 0.000 1.002 153 I CA -2.333 58.976 61.300 0.015 0.000 1.135 153 I CB 1.695 39.697 38.000 0.003 0.000 1.288 153 I HN -0.305 nan 8.210 nan 0.000 0.448 154 P HA 0.052 nan 4.420 nan 0.000 0.262 154 P C 0.722 178.097 177.300 0.126 0.000 1.182 154 P CA 0.342 63.518 63.100 0.127 0.000 0.761 154 P CB 0.709 32.535 31.700 0.210 0.000 0.795 155 S N 2.301 118.093 115.700 0.154 0.000 2.372 155 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 155 S C 1.655 176.352 174.600 0.163 0.000 1.044 155 S CA 1.727 60.005 58.200 0.130 0.000 1.050 155 S CB -0.970 62.297 63.200 0.112 0.000 0.901 155 S HN 0.714 nan 8.310 nan 0.000 0.447 156 H N -0.178 118.930 119.070 0.064 0.000 2.545 156 H HA 0.106 4.662 4.556 -0.000 0.000 0.282 156 H C 1.336 176.718 175.328 0.090 0.000 1.020 156 H CA 0.738 56.836 56.048 0.083 0.000 1.243 156 H CB -0.278 29.531 29.762 0.079 0.000 1.377 156 H HN 0.312 nan 8.280 nan 0.000 0.581 157 L N 0.032 121.063 121.223 -0.321 0.000 2.638 157 L HA 0.382 4.722 4.340 -0.000 0.000 0.232 157 L C 2.431 179.260 176.870 -0.069 0.000 1.099 157 L CA 0.863 55.547 54.840 -0.260 0.000 0.883 157 L CB 0.069 41.934 42.059 -0.324 0.000 1.136 157 L HN 0.382 nan 8.230 nan 0.000 0.492 158 A N -0.586 122.223 122.820 -0.018 0.000 1.887 158 A HA 0.207 4.527 4.320 -0.000 0.000 0.212 158 A C 2.438 180.047 177.584 0.041 0.000 1.198 158 A CA 1.033 53.078 52.037 0.013 0.000 0.628 158 A CB -0.622 18.392 19.000 0.023 0.000 0.847 158 A HN 0.248 nan 8.150 nan 0.000 0.449 159 A N 0.944 123.804 122.820 0.067 0.000 1.870 159 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 159 A C 0.197 177.852 177.584 0.118 0.000 1.224 159 A CA 2.411 54.509 52.037 0.102 0.000 0.650 159 A CB -2.024 17.057 19.000 0.134 0.000 0.836 159 A HN 0.416 nan 8.150 nan 0.000 0.454 160 P HA -0.162 nan 4.420 nan 0.000 0.217 160 P C 1.362 178.726 177.300 0.106 0.000 1.148 160 P CA 1.101 64.282 63.100 0.135 0.000 0.828 160 P CB -0.214 31.561 31.700 0.125 0.000 0.783 161 L N -1.543 119.723 121.223 0.071 0.000 2.079 161 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 161 L C 2.257 179.162 176.870 0.058 0.000 1.081 161 L CA 1.194 56.062 54.840 0.047 0.000 0.752 161 L CB -1.150 40.916 42.059 0.012 0.000 0.896 161 L HN -0.016 nan 8.230 nan 0.000 0.433 162 L N -1.374 119.891 121.223 0.070 0.000 2.450 162 L HA -0.280 4.060 4.340 -0.000 0.000 0.225 162 L C 2.159 179.062 176.870 0.055 0.000 1.145 162 L CA 0.900 55.782 54.840 0.069 0.000 0.801 162 L CB -0.418 41.693 42.059 0.088 0.000 0.924 162 L HN 0.553 nan 8.230 nan 0.000 0.447 163 C N -2.164 117.174 119.300 0.064 0.000 3.166 163 C HA 0.257 4.717 4.460 -0.000 0.000 0.354 163 C C 2.708 177.743 174.990 0.074 0.000 2.030 163 C CA 0.345 59.377 59.018 0.023 0.000 1.866 163 C CB -0.357 27.340 27.740 -0.072 0.000 2.020 163 C HN 0.438 nan 8.230 nan 0.000 0.618 164 G N 0.982 109.857 108.800 0.125 0.000 2.476 164 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.218 164 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.218 164 G C 1.652 176.608 174.900 0.093 0.000 1.164 164 G CA 1.782 46.957 45.100 0.126 0.000 0.768 164 G HN 0.920 nan 8.290 nan 0.000 0.560 165 G N 0.802 109.653 108.800 0.084 0.000 2.464 165 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 165 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 165 G C 1.753 176.716 174.900 0.104 0.000 1.218 165 G CA 0.990 46.133 45.100 0.072 0.000 0.794 165 G HN 0.450 nan 8.290 nan 0.000 0.542 166 L N 1.019 122.305 121.223 0.105 0.000 2.137 166 L HA -0.093 4.247 4.340 -0.000 0.000 0.213 166 L C 2.747 179.692 176.870 0.125 0.000 1.085 166 L CA 2.610 57.541 54.840 0.152 0.000 0.760 166 L CB -0.933 41.192 42.059 0.111 0.000 0.893 166 L HN 0.206 nan 8.230 nan 0.000 0.434 167 T N -1.360 113.242 114.554 0.079 0.000 2.881 167 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 167 T C 1.714 176.433 174.700 0.033 0.000 1.068 167 T CA 1.591 63.716 62.100 0.042 0.000 1.131 167 T CB -0.140 68.755 68.868 0.045 0.000 0.871 167 T HN 0.343 nan 8.240 nan 0.000 0.479 168 V N -0.762 119.191 119.914 0.066 0.000 2.825 168 V HA 0.077 4.197 4.120 -0.000 0.000 0.246 168 V C 1.891 178.035 176.094 0.083 0.000 1.068 168 V CA 0.441 62.773 62.300 0.052 0.000 1.088 168 V CB -0.891 30.965 31.823 0.055 0.000 0.733 168 V HN 0.347 nan 8.190 nan 0.000 0.468 169 Y N 1.770 122.067 120.300 -0.006 0.000 2.145 169 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 169 Y C 2.910 178.806 175.900 -0.006 0.000 1.145 169 Y CA 1.620 59.718 58.100 -0.004 0.000 1.148 169 Y CB -0.598 37.864 38.460 0.002 0.000 0.981 169 Y HN 0.189 nan 8.280 nan 0.000 0.507 170 S N 0.518 116.120 115.700 -0.162 0.000 2.353 170 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 170 S C -0.371 174.103 174.600 -0.210 0.000 1.035 170 S CA 1.891 59.947 58.200 -0.240 0.000 1.025 170 S CB -1.300 61.854 63.200 -0.077 0.000 0.902 170 S HN 0.486 nan 8.310 nan 0.000 0.440 171 P HA -0.069 nan 4.420 nan 0.000 0.217 171 P C 1.599 178.832 177.300 -0.112 0.000 1.150 171 P CA 0.973 64.007 63.100 -0.110 0.000 0.832 171 P CB -0.205 31.445 31.700 -0.083 0.000 0.787 172 L N -0.537 120.623 121.223 -0.105 0.000 1.970 172 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 172 L C 2.783 179.585 176.870 -0.114 0.000 1.071 172 L CA 1.656 56.453 54.840 -0.072 0.000 0.751 172 L CB -1.302 40.757 42.059 -0.000 0.000 0.889 172 L HN -0.147 nan 8.230 nan 0.000 0.432 173 V N -0.152 119.617 119.914 -0.242 0.000 2.214 173 V HA -0.329 3.791 4.120 -0.000 0.000 0.245 173 V C 2.523 178.522 176.094 -0.159 0.000 1.047 173 V CA 1.988 64.147 62.300 -0.235 0.000 0.998 173 V CB -0.896 30.664 31.823 -0.438 0.000 0.633 173 V HN 0.429 nan 8.190 nan 0.000 0.446 174 R N 0.849 121.241 120.500 -0.181 0.000 2.174 174 R HA -0.179 4.161 4.340 -0.000 0.000 0.253 174 R C 1.227 177.470 176.300 -0.096 0.000 1.165 174 R CA 1.664 57.686 56.100 -0.130 0.000 0.984 174 R CB -0.520 29.699 30.300 -0.134 0.000 0.873 174 R HN 0.574 nan 8.270 nan 0.000 0.456 175 N N -0.409 118.238 118.700 -0.088 0.000 2.320 175 N HA 0.081 4.821 4.740 -0.000 0.000 0.237 175 N C 0.539 176.023 175.510 -0.043 0.000 1.129 175 N CA 0.742 53.755 53.050 -0.062 0.000 0.854 175 N CB 1.457 39.909 38.487 -0.057 0.000 1.083 175 N HN 0.426 nan 8.380 nan 0.000 0.504 176 G N 0.674 109.449 108.800 -0.043 0.000 2.179 176 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 176 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 176 G C 0.486 175.381 174.900 -0.008 0.000 0.977 176 G CA 0.181 45.266 45.100 -0.024 0.000 0.641 176 G HN 0.529 nan 8.290 nan 0.000 0.533 177 C N 1.271 120.566 119.300 -0.008 0.000 2.523 177 C HA 0.589 5.049 4.460 -0.000 0.000 0.406 177 C C 1.370 176.376 174.990 0.027 0.000 1.449 177 C CA 1.548 60.576 59.018 0.016 0.000 1.588 177 C CB -0.664 27.089 27.740 0.021 0.000 2.514 177 C HN 2.050 nan 8.230 nan 0.000 0.606 178 G N 5.846 114.668 108.800 0.036 0.000 2.317 178 G HA2 0.396 4.356 3.960 -0.000 0.000 0.293 178 G HA3 0.396 4.356 3.960 -0.000 0.000 0.293 178 G C -3.433 171.489 174.900 0.037 0.000 1.287 178 G CA -0.877 44.247 45.100 0.039 0.000 0.850 178 G HN 0.449 nan 8.290 nan 0.000 0.515 179 P HA 0.272 nan 4.420 nan 0.000 0.264 179 P C 1.144 178.461 177.300 0.028 0.000 1.179 179 P CA 2.327 65.447 63.100 0.032 0.000 0.763 179 P CB 0.683 32.399 31.700 0.027 0.000 0.806 180 G N 1.048 109.867 108.800 0.031 0.000 2.212 180 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.266 180 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.266 180 G C 0.201 175.115 174.900 0.024 0.000 0.978 180 G CA 0.127 45.242 45.100 0.025 0.000 0.632 180 G HN 0.508 nan 8.290 nan 0.000 0.537 181 K N 0.158 120.576 120.400 0.030 0.000 2.090 181 K HA 0.574 4.894 4.320 -0.000 0.000 0.249 181 K C 0.056 176.683 176.600 0.045 0.000 0.995 181 K CA -0.590 55.714 56.287 0.028 0.000 0.914 181 K CB 1.123 33.641 32.500 0.029 0.000 1.057 181 K HN 0.177 nan 8.250 nan 0.000 0.462 182 K N 1.375 121.797 120.400 0.036 0.000 2.484 182 K HA 0.251 4.571 4.320 -0.000 0.000 0.226 182 K C -0.730 175.965 176.600 0.158 0.000 1.031 182 K CA -0.355 55.957 56.287 0.041 0.000 1.026 182 K CB 1.030 33.457 32.500 -0.120 0.000 1.412 182 K HN 0.213 nan 8.250 nan 0.000 0.492 183 V N 1.323 121.339 119.914 0.170 0.000 2.732 183 V HA 0.470 4.590 4.120 -0.000 0.000 0.297 183 V C 0.756 176.936 176.094 0.144 0.000 1.060 183 V CA -0.591 61.796 62.300 0.144 0.000 1.038 183 V CB 1.600 33.472 31.823 0.082 0.000 1.003 183 V HN 0.781 nan 8.190 nan 0.000 0.481 184 G N 3.805 112.543 108.800 -0.104 0.000 2.566 184 G HA2 0.677 4.637 3.960 -0.000 0.000 0.311 184 G HA3 0.677 4.637 3.960 -0.000 0.000 0.311 184 G C -1.151 173.607 174.900 -0.236 0.000 1.322 184 G CA -0.500 44.394 45.100 -0.343 0.000 0.969 184 G HN 0.418 nan 8.290 nan 0.000 0.490 185 I N 2.694 123.149 120.570 -0.191 0.000 2.354 185 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 185 I C -0.183 175.805 176.117 -0.216 0.000 1.007 185 I CA -0.899 60.303 61.300 -0.163 0.000 1.167 185 I CB 1.306 39.232 38.000 -0.123 0.000 1.320 185 I HN 0.030 nan 8.210 nan 0.000 0.458 186 V N 5.130 124.932 119.914 -0.187 0.000 2.383 186 V HA 0.693 4.813 4.120 -0.000 0.000 0.275 186 V C 0.640 176.650 176.094 -0.140 0.000 1.036 186 V CA -0.194 61.982 62.300 -0.206 0.000 0.889 186 V CB 1.004 32.724 31.823 -0.173 0.000 0.985 186 V HN 1.059 nan 8.190 nan 0.000 0.459 187 G N 4.761 113.465 108.800 -0.160 0.000 2.929 187 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.335 187 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.335 187 G C -0.523 174.327 174.900 -0.084 0.000 1.054 187 G CA -0.362 44.681 45.100 -0.095 0.000 1.067 187 G HN 0.939 nan 8.290 nan 0.000 0.472 188 L N 3.025 124.193 121.223 -0.092 0.000 2.803 188 L HA 0.532 4.872 4.340 -0.000 0.000 0.241 188 L C 1.403 178.261 176.870 -0.021 0.000 1.404 188 L CA 1.061 55.825 54.840 -0.126 0.000 1.211 188 L CB -0.611 41.353 42.059 -0.159 0.000 1.585 188 L HN 0.706 nan 8.230 nan 0.000 0.430 189 G N -0.696 108.120 108.800 0.027 0.000 2.666 189 G HA2 0.334 4.294 3.960 -0.000 0.000 0.207 189 G HA3 0.334 4.294 3.960 -0.000 0.000 0.207 189 G C 0.939 175.930 174.900 0.152 0.000 1.481 189 G CA 0.021 45.200 45.100 0.132 0.000 1.071 189 G HN 0.369 nan 8.290 nan 0.000 0.572 190 G N -0.378 108.504 108.800 0.137 0.000 2.433 190 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 190 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 190 G C 1.739 176.684 174.900 0.075 0.000 1.186 190 G CA 0.919 46.095 45.100 0.127 0.000 0.779 190 G HN 0.408 nan 8.290 nan 0.000 0.543 191 I N 1.182 121.792 120.570 0.068 0.000 2.252 191 I HA -0.049 4.121 4.170 -0.000 0.000 0.245 191 I C 3.116 179.226 176.117 -0.011 0.000 1.102 191 I CA 0.842 62.169 61.300 0.046 0.000 1.385 191 I CB -0.513 37.527 38.000 0.067 0.000 1.064 191 I HN 0.263 nan 8.210 nan 0.000 0.414 192 G N 0.994 109.772 108.800 -0.036 0.000 2.529 192 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 192 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 192 G C 1.793 176.586 174.900 -0.179 0.000 1.177 192 G CA 1.480 46.520 45.100 -0.100 0.000 0.773 192 G HN 0.516 nan 8.290 nan 0.000 0.573 193 S N 0.496 116.029 115.700 -0.279 0.000 2.348 193 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 193 S C 2.422 176.876 174.600 -0.242 0.000 1.033 193 S CA 1.791 59.734 58.200 -0.428 0.000 1.010 193 S CB -0.490 62.282 63.200 -0.712 0.000 0.891 193 S HN 0.340 nan 8.310 nan 0.000 0.442 194 M N 1.671 121.194 119.600 -0.128 0.000 2.144 194 M HA -0.036 4.444 4.480 -0.000 0.000 0.260 194 M C 2.515 178.790 176.300 -0.042 0.000 1.067 194 M CA 1.637 56.906 55.300 -0.052 0.000 1.095 194 M CB -1.021 31.581 32.600 0.003 0.000 1.365 194 M HN 0.601 nan 8.290 nan 0.000 0.406 195 G N -1.105 107.667 108.800 -0.045 0.000 2.471 195 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 195 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 195 G C 1.436 176.313 174.900 -0.040 0.000 1.125 195 G CA 1.199 46.286 45.100 -0.022 0.000 0.775 195 G HN 0.371 nan 8.290 nan 0.000 0.548 196 T N 1.071 115.571 114.554 -0.090 0.000 2.852 196 T HA 0.089 4.439 4.350 -0.000 0.000 0.256 196 T C 2.418 177.085 174.700 -0.055 0.000 1.038 196 T CA 0.439 62.486 62.100 -0.088 0.000 1.141 196 T CB -0.135 68.634 68.868 -0.166 0.000 0.869 196 T HN 0.126 nan 8.240 nan 0.000 0.439 197 L N 0.843 122.023 121.223 -0.071 0.000 1.943 197 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 197 L C 2.537 179.406 176.870 -0.000 0.000 1.074 197 L CA 1.564 56.389 54.840 -0.026 0.000 0.759 197 L CB -0.806 41.243 42.059 -0.016 0.000 0.888 197 L HN 0.225 nan 8.230 nan 0.000 0.433 198 I N -0.424 120.146 120.570 -0.000 0.000 2.300 198 I HA -0.367 3.803 4.170 -0.000 0.000 0.252 198 I C 2.891 179.036 176.117 0.048 0.000 1.119 198 I CA 1.424 62.734 61.300 0.017 0.000 1.384 198 I CB -0.428 37.590 38.000 0.031 0.000 1.062 198 I HN 0.332 nan 8.210 nan 0.000 0.426 199 S N 0.869 116.594 115.700 0.041 0.000 2.351 199 S HA -0.194 4.276 4.470 -0.000 0.000 0.220 199 S C 2.139 176.771 174.600 0.055 0.000 1.035 199 S CA 1.383 59.614 58.200 0.052 0.000 1.031 199 S CB -0.017 63.206 63.200 0.039 0.000 0.928 199 S HN 0.265 nan 8.310 nan 0.000 0.433 200 K N 1.608 122.034 120.400 0.044 0.000 2.032 200 K HA 0.030 4.350 4.320 -0.000 0.000 0.209 200 K C 2.400 179.025 176.600 0.043 0.000 1.048 200 K CA 1.332 57.647 56.287 0.046 0.000 0.927 200 K CB -1.329 31.194 32.500 0.039 0.000 0.712 200 K HN 0.465 nan 8.250 nan 0.000 0.441 201 A N 1.207 124.048 122.820 0.035 0.000 1.997 201 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 201 A C 2.201 179.808 177.584 0.038 0.000 1.172 201 A CA 1.958 54.011 52.037 0.028 0.000 0.645 201 A CB -0.523 18.483 19.000 0.010 0.000 0.813 201 A HN 0.288 nan 8.150 nan 0.000 0.454 202 M N -2.423 117.209 119.600 0.054 0.000 2.506 202 M HA 0.152 4.632 4.480 -0.000 0.000 0.260 202 M C 1.528 177.862 176.300 0.055 0.000 1.104 202 M CA 1.038 56.379 55.300 0.068 0.000 1.112 202 M CB 0.301 32.959 32.600 0.097 0.000 1.401 202 M HN 0.658 nan 8.290 nan 0.000 0.473 203 G N -0.241 108.590 108.800 0.052 0.000 2.231 203 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.206 203 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.206 203 G C 0.259 175.192 174.900 0.055 0.000 0.996 203 G CA -0.149 44.981 45.100 0.049 0.000 0.645 203 G HN 0.635 nan 8.290 nan 0.000 0.498 204 A N 0.078 122.935 122.820 0.063 0.000 2.292 204 A HA 0.649 4.969 4.320 -0.000 0.000 0.265 204 A C 0.444 178.087 177.584 0.098 0.000 1.133 204 A CA 0.697 52.779 52.037 0.075 0.000 0.807 204 A CB 0.335 19.381 19.000 0.077 0.000 1.102 204 A HN 0.643 nan 8.150 nan 0.000 0.502 205 E N 0.023 120.300 120.200 0.128 0.000 2.081 205 E HA 0.385 4.735 4.350 -0.000 0.000 0.276 205 E C -0.965 175.800 176.600 0.276 0.000 0.950 205 E CA -0.331 56.181 56.400 0.188 0.000 0.776 205 E CB 0.556 30.378 29.700 0.204 0.000 1.094 205 E HN 0.562 nan 8.360 nan 0.000 0.402 206 T N 4.006 118.716 114.554 0.261 0.000 2.837 206 T HA 0.300 4.650 4.350 -0.000 0.000 0.285 206 T C -1.057 173.895 174.700 0.420 0.000 0.984 206 T CA -0.311 61.962 62.100 0.288 0.000 1.049 206 T CB 0.372 69.320 68.868 0.134 0.000 0.947 206 T HN 0.273 nan 8.240 nan 0.000 0.472 207 Y N 1.294 121.675 120.300 0.134 0.000 2.341 207 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 207 Y C -0.025 175.825 175.900 -0.083 0.000 0.965 207 Y CA -1.264 56.904 58.100 0.113 0.000 1.108 207 Y CB 1.294 39.968 38.460 0.358 0.000 1.180 207 Y HN 0.331 nan 8.280 nan 0.000 0.458 208 V N 5.848 125.726 119.914 -0.059 0.000 2.465 208 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 208 V C -0.028 175.796 176.094 -0.450 0.000 1.045 208 V CA -0.525 61.650 62.300 -0.208 0.000 0.938 208 V CB 1.123 32.868 31.823 -0.131 0.000 0.986 208 V HN 0.555 nan 8.190 nan 0.000 0.467 209 I N 4.486 124.772 120.570 -0.473 0.000 2.502 209 I HA 0.338 4.508 4.170 -0.000 0.000 0.276 209 I C 0.157 175.924 176.117 -0.584 0.000 1.057 209 I CA 0.270 61.182 61.300 -0.647 0.000 1.163 209 I CB 1.365 38.941 38.000 -0.707 0.000 1.288 209 I HN 0.608 nan 8.210 nan 0.000 0.479 210 S N 4.329 119.640 115.700 -0.649 0.000 2.766 210 S HA 0.537 5.007 4.470 -0.000 0.000 0.307 210 S C 1.193 175.576 174.600 -0.361 0.000 1.121 210 S CA -0.691 57.265 58.200 -0.407 0.000 0.980 210 S CB 1.371 64.414 63.200 -0.261 0.000 1.159 210 S HN 0.716 nan 8.310 nan 0.000 0.546 211 R N 0.486 120.864 120.500 -0.204 0.000 2.123 211 R HA 0.229 4.569 4.340 -0.000 0.000 0.209 211 R C 1.224 177.480 176.300 -0.074 0.000 1.078 211 R CA 0.437 56.445 56.100 -0.154 0.000 1.028 211 R CB -0.833 29.404 30.300 -0.105 0.000 0.939 211 R HN 0.523 nan 8.270 nan 0.000 0.463 212 S N -0.187 115.500 115.700 -0.021 0.000 2.713 212 S HA 0.205 4.675 4.470 -0.000 0.000 0.277 212 S C 0.709 175.363 174.600 0.091 0.000 1.168 212 S CA -0.525 57.690 58.200 0.026 0.000 0.994 212 S CB 1.791 65.009 63.200 0.030 0.000 1.054 212 S HN 0.111 nan 8.310 nan 0.000 0.555 213 S N -0.508 115.248 115.700 0.093 0.000 2.540 213 S HA 0.172 4.642 4.470 -0.000 0.000 0.218 213 S C 1.667 176.288 174.600 0.035 0.000 0.977 213 S CA -0.227 58.046 58.200 0.121 0.000 0.918 213 S CB -0.419 62.820 63.200 0.064 0.000 0.806 213 S HN 0.682 nan 8.310 nan 0.000 0.496 214 R N 2.794 123.321 120.500 0.045 0.000 2.094 214 R HA -0.009 4.331 4.340 -0.000 0.000 0.239 214 R C 1.358 177.656 176.300 -0.003 0.000 1.137 214 R CA 1.882 57.994 56.100 0.019 0.000 0.943 214 R CB -0.508 29.813 30.300 0.036 0.000 0.850 214 R HN 0.204 nan 8.270 nan 0.000 0.433 215 K N 0.346 120.779 120.400 0.055 0.000 2.589 215 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 215 K C 1.819 178.284 176.600 -0.226 0.000 1.029 215 K CA 0.316 56.630 56.287 0.045 0.000 1.031 215 K CB -0.052 32.549 32.500 0.168 0.000 0.821 215 K HN 0.189 nan 8.250 nan 0.000 0.502 216 R N 1.934 122.041 120.500 -0.655 0.000 2.088 216 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 216 R C 1.515 177.466 176.300 -0.582 0.000 1.136 216 R CA 1.850 57.145 56.100 -1.341 0.000 0.926 216 R CB -0.029 29.639 30.300 -1.053 0.000 0.837 216 R HN 0.235 nan 8.270 nan 0.000 0.429 217 E N 0.202 120.224 120.200 -0.297 0.000 2.086 217 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 217 E C 1.778 178.350 176.600 -0.047 0.000 1.012 217 E CA 1.750 58.074 56.400 -0.128 0.000 0.812 217 E CB -0.214 29.458 29.700 -0.046 0.000 0.743 217 E HN 0.456 nan 8.360 nan 0.000 0.453 218 D N 0.214 120.607 120.400 -0.012 0.000 2.117 218 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 218 D C 1.888 178.115 176.300 -0.122 0.000 0.987 218 D CA 1.374 55.414 54.000 0.068 0.000 0.829 218 D CB -0.323 40.537 40.800 0.099 0.000 0.961 218 D HN 0.181 nan 8.370 nan 0.000 0.460 219 A N 0.812 123.525 122.820 -0.179 0.000 1.883 219 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 219 A C 2.115 179.645 177.584 -0.089 0.000 1.186 219 A CA 1.709 53.653 52.037 -0.155 0.000 0.624 219 A CB -0.446 18.577 19.000 0.038 0.000 0.822 219 A HN 0.115 nan 8.150 nan 0.000 0.444 220 M N -0.282 119.276 119.600 -0.069 0.000 2.117 220 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 220 M C 1.851 178.170 176.300 0.031 0.000 1.065 220 M CA 1.542 56.831 55.300 -0.020 0.000 1.114 220 M CB -1.336 31.246 32.600 -0.030 0.000 1.361 220 M HN 0.386 nan 8.290 nan 0.000 0.408 221 K N -0.126 120.322 120.400 0.079 0.000 2.281 221 K HA -0.072 4.247 4.320 -0.000 0.000 0.203 221 K C 1.833 178.576 176.600 0.239 0.000 1.046 221 K CA 1.045 57.448 56.287 0.193 0.000 0.938 221 K CB -0.173 32.539 32.500 0.355 0.000 0.737 221 K HN 0.388 nan 8.250 nan 0.000 0.458 222 M N -1.310 118.353 119.600 0.104 0.000 2.541 222 M HA 0.071 4.551 4.480 -0.000 0.000 0.252 222 M C 0.951 177.273 176.300 0.037 0.000 1.125 222 M CA 0.809 56.137 55.300 0.047 0.000 1.091 222 M CB 0.840 33.298 32.600 -0.237 0.000 1.420 222 M HN 0.360 nan 8.290 nan 0.000 0.486 223 G N 0.621 109.440 108.800 0.033 0.000 2.159 223 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.170 223 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.170 223 G C 0.112 175.026 174.900 0.024 0.000 1.007 223 G CA -0.246 44.875 45.100 0.035 0.000 0.672 223 G HN 0.638 nan 8.290 nan 0.000 0.507 224 A N 0.109 122.931 122.820 0.004 0.000 2.540 224 A HA 0.501 4.821 4.320 -0.000 0.000 0.239 224 A C 0.972 178.570 177.584 0.022 0.000 1.061 224 A CA 1.217 53.261 52.037 0.011 0.000 0.758 224 A CB 0.154 19.154 19.000 0.000 0.000 0.991 224 A HN 0.322 nan 8.150 nan 0.000 0.502 225 D N -0.441 119.978 120.400 0.032 0.000 2.347 225 D HA 0.108 4.748 4.640 -0.000 0.000 0.213 225 D C 0.518 176.800 176.300 -0.030 0.000 0.985 225 D CA 1.518 55.531 54.000 0.021 0.000 0.879 225 D CB 0.108 40.955 40.800 0.078 0.000 0.919 225 D HN 0.677 nan 8.370 nan 0.000 0.526 226 H N -1.886 117.018 119.070 -0.275 0.000 2.984 226 H HA 0.143 4.699 4.556 -0.000 0.000 0.298 226 H C -2.036 173.179 175.328 -0.187 0.000 1.378 226 H CA -0.807 55.039 56.048 -0.336 0.000 1.241 226 H CB 1.002 30.324 29.762 -0.733 0.000 1.894 226 H HN -0.066 nan 8.280 nan 0.000 0.511 227 Y N 2.787 122.550 120.300 -0.895 0.000 2.499 227 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 227 Y C -1.277 174.247 175.900 -0.626 0.000 0.987 227 Y CA -0.517 57.236 58.100 -0.578 0.000 1.044 227 Y CB 1.266 39.510 38.460 -0.362 0.000 1.245 227 Y HN 0.456 nan 8.280 nan 0.000 0.461 228 I N 4.028 124.091 120.570 -0.845 0.000 2.686 228 I HA 0.662 4.832 4.170 -0.000 0.000 0.295 228 I C -1.106 174.594 176.117 -0.695 0.000 1.114 228 I CA -1.161 59.787 61.300 -0.588 0.000 1.038 228 I CB 2.320 39.961 38.000 -0.598 0.000 1.238 228 I HN 0.739 nan 8.210 nan 0.000 0.420 229 A N 3.545 126.173 122.820 -0.320 0.000 2.586 229 A HA 0.449 4.769 4.320 -0.000 0.000 0.320 229 A C 0.753 178.228 177.584 -0.182 0.000 1.281 229 A CA -0.416 51.484 52.037 -0.228 0.000 0.775 229 A CB 0.555 19.561 19.000 0.010 0.000 1.122 229 A HN 0.817 nan 8.150 nan 0.000 0.470 230 T N 2.114 116.478 114.554 -0.315 0.000 2.602 230 T HA -0.274 4.076 4.350 -0.000 0.000 0.264 230 T C 1.798 176.467 174.700 -0.051 0.000 1.085 230 T CA 2.440 64.395 62.100 -0.242 0.000 1.164 230 T CB -0.560 68.140 68.868 -0.280 0.000 0.860 230 T HN 0.577 nan 8.240 nan 0.000 0.442 231 L N 0.477 121.674 121.223 -0.043 0.000 2.349 231 L HA -0.104 4.236 4.340 -0.000 0.000 0.220 231 L C 2.219 179.108 176.870 0.030 0.000 1.130 231 L CA 1.321 56.164 54.840 0.005 0.000 0.791 231 L CB -0.486 41.574 42.059 0.002 0.000 0.918 231 L HN 0.416 nan 8.230 nan 0.000 0.444 232 E N -0.992 119.227 120.200 0.032 0.000 2.476 232 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 232 E C 1.256 177.911 176.600 0.091 0.000 1.029 232 E CA -0.123 56.312 56.400 0.058 0.000 0.896 232 E CB 0.474 30.209 29.700 0.059 0.000 1.012 232 E HN 0.347 nan 8.360 nan 0.000 0.475 233 E N -0.638 119.631 120.200 0.114 0.000 2.413 233 E HA 0.064 4.414 4.350 -0.000 0.000 0.203 233 E C 1.493 178.203 176.600 0.183 0.000 0.957 233 E CA 0.663 57.174 56.400 0.184 0.000 0.950 233 E CB 0.942 30.810 29.700 0.280 0.000 0.957 233 E HN 0.313 nan 8.360 nan 0.000 0.497 234 G N 1.898 110.792 108.800 0.157 0.000 2.302 234 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 234 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 234 G C 0.319 175.308 174.900 0.148 0.000 0.995 234 G CA 0.799 45.978 45.100 0.131 0.000 0.622 234 G HN 0.310 nan 8.290 nan 0.000 0.538 235 D N -1.393 119.133 120.400 0.211 0.000 3.140 235 D HA -0.001 4.639 4.640 -0.000 0.000 0.161 235 D C 1.097 177.535 176.300 0.230 0.000 1.157 235 D CA 0.246 54.349 54.000 0.171 0.000 1.640 235 D CB -1.179 39.673 40.800 0.087 0.000 1.055 235 D HN 0.340 nan 8.370 nan 0.000 0.776 236 W N 1.977 123.369 121.300 0.153 0.000 2.467 236 W HA 0.167 4.827 4.660 -0.000 0.000 0.275 236 W C 1.143 177.848 176.519 0.309 0.000 1.239 236 W CA 1.067 58.577 57.345 0.275 0.000 1.266 236 W CB -1.392 28.195 29.460 0.210 0.000 1.112 236 W HN 0.303 nan 8.180 nan 0.000 0.576 237 G N 1.609 110.030 108.800 -0.631 0.000 2.446 237 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.217 237 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.217 237 G C 1.445 176.307 174.900 -0.063 0.000 1.168 237 G CA 1.627 46.391 45.100 -0.559 0.000 0.771 237 G HN 0.348 nan 8.290 nan 0.000 0.551 238 E N 0.717 120.919 120.200 0.003 0.000 2.058 238 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 238 E C 2.303 178.969 176.600 0.110 0.000 0.997 238 E CA 1.726 58.174 56.400 0.080 0.000 0.801 238 E CB -0.301 29.425 29.700 0.043 0.000 0.746 238 E HN 0.493 nan 8.360 nan 0.000 0.450 239 K N -1.308 119.173 120.400 0.135 0.000 2.062 239 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 239 K C 0.999 177.559 176.600 -0.065 0.000 1.051 239 K CA 1.166 57.485 56.287 0.053 0.000 0.941 239 K CB -0.137 32.421 32.500 0.097 0.000 0.719 239 K HN 0.218 nan 8.250 nan 0.000 0.440 240 Y N -0.028 120.393 120.300 0.202 0.000 2.493 240 Y HA 0.145 4.695 4.550 -0.000 0.000 0.275 240 Y C -0.089 175.856 175.900 0.075 0.000 1.183 240 Y CA -0.959 57.242 58.100 0.168 0.000 1.258 240 Y CB -0.343 38.302 38.460 0.309 0.000 1.108 240 Y HN -0.025 nan 8.280 nan 0.000 0.521 241 F N 2.374 122.337 119.950 0.022 0.000 2.484 241 F HA -0.237 4.290 4.527 -0.000 0.000 0.387 241 F C 1.110 176.879 175.800 -0.052 0.000 0.994 241 F CA 0.591 58.572 58.000 -0.033 0.000 1.223 241 F CB 0.302 39.272 39.000 -0.051 0.000 0.917 241 F HN 0.367 nan 8.300 nan 0.000 0.572 242 D N 3.451 123.392 120.400 -0.765 0.000 2.704 242 D HA -0.266 4.374 4.640 -0.000 0.000 0.232 242 D C 0.567 176.718 176.300 -0.248 0.000 1.183 242 D CA 1.417 55.107 54.000 -0.517 0.000 0.647 242 D CB -0.804 39.722 40.800 -0.457 0.000 1.013 242 D HN 0.763 nan 8.370 nan 0.000 0.415 243 T N -1.101 113.280 114.554 -0.288 0.000 3.028 243 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 243 T C 0.275 174.662 174.700 -0.521 0.000 0.979 243 T CA -0.190 61.657 62.100 -0.421 0.000 1.004 243 T CB 0.039 68.549 68.868 -0.596 0.000 1.120 243 T HN 0.117 nan 8.240 nan 0.000 0.482 244 F N 2.639 122.498 119.950 -0.151 0.000 2.396 244 F HA 0.443 4.970 4.527 -0.000 0.000 0.343 244 F C 1.231 176.965 175.800 -0.109 0.000 1.104 244 F CA -1.081 56.831 58.000 -0.147 0.000 1.161 244 F CB 0.958 39.889 39.000 -0.116 0.000 1.146 244 F HN 0.032 nan 8.300 nan 0.000 0.522 245 D N 1.300 121.768 120.400 0.114 0.000 2.162 245 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 245 D C 0.001 176.329 176.300 0.046 0.000 0.964 245 D CA 1.195 55.222 54.000 0.044 0.000 0.847 245 D CB 0.342 41.157 40.800 0.024 0.000 0.988 245 D HN 0.288 nan 8.370 nan 0.000 0.480 246 L N 0.159 121.421 121.223 0.064 0.000 2.445 246 L HA 0.479 4.819 4.340 -0.000 0.000 0.262 246 L C -1.789 175.064 176.870 -0.027 0.000 0.974 246 L CA -0.511 54.338 54.840 0.015 0.000 0.822 246 L CB 2.501 44.561 42.059 0.001 0.000 1.339 246 L HN -0.218 nan 8.230 nan 0.000 0.409 247 I N 4.853 125.386 120.570 -0.061 0.000 2.533 247 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 247 I C -1.104 174.977 176.117 -0.060 0.000 1.056 247 I CA -0.915 60.307 61.300 -0.129 0.000 1.057 247 I CB 2.285 40.186 38.000 -0.166 0.000 1.240 247 I HN 0.308 nan 8.210 nan 0.000 0.423 248 V N 6.969 126.843 119.914 -0.067 0.000 2.384 248 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 248 V C -0.054 176.029 176.094 -0.018 0.000 1.020 248 V CA -0.707 61.575 62.300 -0.029 0.000 0.850 248 V CB 1.918 33.723 31.823 -0.031 0.000 0.987 248 V HN 0.367 nan 8.190 nan 0.000 0.436 249 V N 4.426 124.363 119.914 0.037 0.000 2.385 249 V HA 0.170 4.290 4.120 -0.000 0.000 0.269 249 V C 0.502 176.636 176.094 0.065 0.000 1.043 249 V CA -0.204 62.135 62.300 0.064 0.000 0.906 249 V CB 1.016 32.950 31.823 0.185 0.000 0.995 249 V HN 1.092 nan 8.190 nan 0.000 0.467 250 C N 3.873 123.195 119.300 0.036 0.000 2.994 250 C HA 0.576 5.036 4.460 -0.000 0.000 0.284 250 C C 1.396 176.427 174.990 0.068 0.000 1.404 250 C CA -0.615 58.433 59.018 0.051 0.000 1.775 250 C CB -0.968 26.785 27.740 0.021 0.000 2.458 250 C HN 0.890 nan 8.230 nan 0.000 0.593 251 A N 0.902 123.764 122.820 0.070 0.000 2.466 251 A HA 0.386 4.706 4.320 -0.000 0.000 0.238 251 A C 1.360 179.020 177.584 0.128 0.000 1.074 251 A CA 0.337 52.420 52.037 0.077 0.000 0.774 251 A CB 0.299 19.335 19.000 0.060 0.000 1.015 251 A HN 0.417 nan 8.150 nan 0.000 0.498 252 S N -0.188 115.595 115.700 0.139 0.000 2.453 252 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 252 S C 0.968 175.712 174.600 0.240 0.000 1.005 252 S CA 1.146 59.480 58.200 0.224 0.000 0.949 252 S CB -0.142 63.154 63.200 0.161 0.000 0.774 252 S HN 0.850 nan 8.310 nan 0.000 0.510 253 S N -1.030 114.767 115.700 0.162 0.000 2.651 253 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 253 S C -0.381 174.299 174.600 0.132 0.000 1.148 253 S CA -0.703 57.585 58.200 0.148 0.000 0.837 253 S CB 0.892 64.165 63.200 0.122 0.000 1.138 253 S HN 0.169 nan 8.310 nan 0.000 0.478 254 L N 1.852 123.159 121.223 0.141 0.000 2.858 254 L HA 0.166 4.506 4.340 -0.000 0.000 0.251 254 L C 2.154 179.117 176.870 0.155 0.000 1.149 254 L CA 0.460 55.414 54.840 0.191 0.000 0.955 254 L CB 0.021 42.241 42.059 0.269 0.000 1.289 254 L HN 0.912 nan 8.230 nan 0.000 0.542 255 T N -3.706 110.911 114.554 0.104 0.000 2.746 255 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 255 T C 0.844 175.576 174.700 0.053 0.000 1.039 255 T CA 0.979 63.127 62.100 0.079 0.000 1.142 255 T CB -0.199 68.706 68.868 0.062 0.000 0.866 255 T HN 0.021 nan 8.240 nan 0.000 0.444 256 D N 1.813 122.232 120.400 0.033 0.000 3.110 256 D HA 0.366 5.006 4.640 -0.000 0.000 0.254 256 D C -0.609 175.666 176.300 -0.042 0.000 1.283 256 D CA -0.126 53.875 54.000 0.002 0.000 0.944 256 D CB -0.175 40.622 40.800 -0.004 0.000 1.066 256 D HN 0.416 nan 8.370 nan 0.000 0.496 257 I N 0.742 121.274 120.570 -0.064 0.000 2.571 257 I HA 0.089 4.259 4.170 -0.000 0.000 0.286 257 I C -0.429 175.516 176.117 -0.286 0.000 1.134 257 I CA -0.536 60.624 61.300 -0.233 0.000 1.052 257 I CB 2.246 40.022 38.000 -0.372 0.000 1.237 257 I HN -0.125 nan 8.210 nan 0.000 0.435 258 D N 6.362 126.642 120.400 -0.200 0.000 2.468 258 D HA 0.231 4.871 4.640 -0.000 0.000 0.218 258 D C 0.258 176.470 176.300 -0.147 0.000 1.155 258 D CA -0.290 53.658 54.000 -0.086 0.000 0.924 258 D CB 0.462 41.290 40.800 0.046 0.000 1.029 258 D HN 0.228 nan 8.370 nan 0.000 0.515 259 F N 2.136 122.128 119.950 0.071 0.000 2.716 259 F HA 0.128 4.655 4.527 -0.000 0.000 0.301 259 F C 1.584 177.396 175.800 0.021 0.000 1.210 259 F CA -0.103 57.923 58.000 0.044 0.000 1.422 259 F CB -0.074 38.948 39.000 0.037 0.000 1.073 259 F HN 0.254 nan 8.300 nan 0.000 0.525 260 N N -0.688 118.085 118.700 0.122 0.000 2.181 260 N HA 0.247 4.987 4.740 -0.000 0.000 0.207 260 N C 1.415 176.934 175.510 0.015 0.000 1.182 260 N CA 0.447 53.547 53.050 0.083 0.000 0.893 260 N CB 1.015 39.553 38.487 0.085 0.000 1.032 260 N HN 0.338 nan 8.380 nan 0.000 0.513 261 I N -0.102 120.439 120.570 -0.048 0.000 3.570 261 I HA 0.090 4.260 4.170 -0.000 0.000 0.270 261 I C 2.250 178.166 176.117 -0.334 0.000 1.162 261 I CA 0.063 61.255 61.300 -0.181 0.000 1.413 261 I CB -0.037 37.825 38.000 -0.230 0.000 1.437 261 I HN -0.124 nan 8.210 nan 0.000 0.457 262 M N 1.786 121.189 119.600 -0.328 0.000 2.152 262 M HA -0.254 4.226 4.480 -0.000 0.000 0.251 262 M C -0.741 175.406 176.300 -0.255 0.000 1.080 262 M CA 2.836 57.915 55.300 -0.368 0.000 1.079 262 M CB -1.064 31.516 32.600 -0.033 0.000 1.317 262 M HN 0.007 nan 8.290 nan 0.000 0.404 263 P HA -0.212 nan 4.420 nan 0.000 0.216 263 P C 0.764 177.960 177.300 -0.173 0.000 1.154 263 P CA 1.627 64.662 63.100 -0.108 0.000 0.865 263 P CB -0.198 31.459 31.700 -0.072 0.000 0.789 264 K N -0.524 119.757 120.400 -0.197 0.000 2.074 264 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 264 K C 1.993 178.399 176.600 -0.323 0.000 1.048 264 K CA 1.704 57.864 56.287 -0.212 0.000 0.926 264 K CB -0.724 31.742 32.500 -0.057 0.000 0.713 264 K HN 0.097 nan 8.250 nan 0.000 0.444 265 A N 0.756 123.446 122.820 -0.216 0.000 2.239 265 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 265 A C 0.589 178.173 177.584 -0.001 0.000 1.171 265 A CA 0.480 52.493 52.037 -0.041 0.000 0.768 265 A CB -0.135 19.003 19.000 0.230 0.000 0.790 265 A HN 0.087 nan 8.150 nan 0.000 0.478 266 M N 0.968 120.507 119.600 -0.102 0.000 2.188 266 M HA 0.284 4.764 4.480 -0.000 0.000 0.357 266 M C 0.135 176.330 176.300 -0.176 0.000 1.204 266 M CA -0.273 54.987 55.300 -0.067 0.000 1.095 266 M CB 0.673 33.239 32.600 -0.058 0.000 1.604 266 M HN 0.126 nan 8.290 nan 0.000 0.464 267 K N 0.969 121.294 120.400 -0.125 0.000 2.187 267 K HA 0.268 4.588 4.320 -0.000 0.000 0.247 267 K C -0.425 176.101 176.600 -0.124 0.000 1.019 267 K CA -0.460 55.740 56.287 -0.145 0.000 0.893 267 K CB 0.469 32.911 32.500 -0.096 0.000 1.025 267 K HN 0.382 nan 8.250 nan 0.000 0.500 268 V N 1.980 121.827 119.914 -0.111 0.000 2.450 268 V HA 0.126 4.246 4.120 -0.000 0.000 0.281 268 V C 1.256 177.312 176.094 -0.063 0.000 1.019 268 V CA 1.411 63.660 62.300 -0.086 0.000 1.062 268 V CB -0.013 31.771 31.823 -0.065 0.000 0.979 268 V HN 1.111 nan 8.190 nan 0.000 0.477 269 G N 3.744 112.509 108.800 -0.059 0.000 2.176 269 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.232 269 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.232 269 G C 0.564 175.439 174.900 -0.041 0.000 0.986 269 G CA -0.183 44.890 45.100 -0.046 0.000 0.643 269 G HN 1.299 nan 8.290 nan 0.000 0.522 270 G N -0.302 108.470 108.800 -0.046 0.000 2.664 270 G HA2 0.519 4.479 3.960 -0.000 0.000 0.242 270 G HA3 0.519 4.479 3.960 -0.000 0.000 0.242 270 G C 0.068 174.953 174.900 -0.025 0.000 1.225 270 G CA -0.132 44.951 45.100 -0.029 0.000 0.849 270 G HN 0.607 nan 8.290 nan 0.000 0.581 271 R N -0.161 120.331 120.500 -0.014 0.000 2.621 271 R HA 0.399 4.739 4.340 -0.000 0.000 0.284 271 R C -0.932 175.364 176.300 -0.006 0.000 0.998 271 R CA -0.754 55.336 56.100 -0.016 0.000 0.895 271 R CB 2.332 32.616 30.300 -0.026 0.000 1.195 271 R HN 0.368 nan 8.270 nan 0.000 0.450 272 I N 2.972 123.544 120.570 0.004 0.000 2.339 272 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 272 I C -0.512 175.618 176.117 0.021 0.000 0.994 272 I CA -1.037 60.281 61.300 0.029 0.000 1.191 272 I CB 1.888 39.936 38.000 0.079 0.000 1.343 272 I HN 0.215 nan 8.210 nan 0.000 0.458 273 V N 5.133 125.056 119.914 0.015 0.000 2.407 273 V HA 0.244 4.364 4.120 -0.000 0.000 0.291 273 V C 0.153 176.262 176.094 0.026 0.000 1.018 273 V CA -0.493 61.806 62.300 -0.002 0.000 0.842 273 V CB 1.733 33.532 31.823 -0.040 0.000 0.996 273 V HN 0.813 nan 8.190 nan 0.000 0.426 274 S N 5.041 120.776 115.700 0.058 0.000 2.537 274 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 274 S C 0.503 175.150 174.600 0.077 0.000 1.272 274 S CA -0.489 57.781 58.200 0.116 0.000 1.050 274 S CB 0.931 64.224 63.200 0.155 0.000 0.961 274 S HN 0.539 nan 8.310 nan 0.000 0.496 275 I N 3.254 123.873 120.570 0.081 0.000 4.070 275 I HA 0.150 4.320 4.170 -0.000 0.000 0.328 275 I C 1.021 177.232 176.117 0.156 0.000 1.298 275 I CA 0.322 61.642 61.300 0.033 0.000 1.173 275 I CB -0.146 37.863 38.000 0.015 0.000 1.051 275 I HN 0.794 nan 8.210 nan 0.000 0.409 276 S N 1.353 117.176 115.700 0.204 0.000 2.617 276 S HA 0.561 5.031 4.470 -0.000 0.000 0.269 276 S C -0.061 174.652 174.600 0.190 0.000 1.292 276 S CA -0.321 57.997 58.200 0.196 0.000 1.010 276 S CB 1.709 65.007 63.200 0.162 0.000 0.944 276 S HN 0.139 nan 8.310 nan 0.000 0.536 277 I N 2.273 122.910 120.570 0.111 0.000 2.714 277 I HA 0.302 4.472 4.170 -0.000 0.000 0.276 277 I C -2.340 173.784 176.117 0.011 0.000 1.196 277 I CA -1.902 59.406 61.300 0.014 0.000 1.068 277 I CB 1.684 39.680 38.000 -0.006 0.000 1.291 277 I HN 0.533 nan 8.210 nan 0.000 0.530 278 P HA 0.076 nan 4.420 nan 0.000 0.275 278 P C -0.290 177.087 177.300 0.129 0.000 1.270 278 P CA -0.299 62.845 63.100 0.072 0.000 0.791 278 P CB 0.507 32.264 31.700 0.095 0.000 1.089 279 E N -0.367 119.938 120.200 0.176 0.000 2.508 279 E HA -0.168 4.182 4.350 -0.000 0.000 0.266 279 E C 1.281 177.906 176.600 0.042 0.000 1.010 279 E CA -0.133 56.345 56.400 0.130 0.000 0.955 279 E CB 0.063 29.754 29.700 -0.016 0.000 0.946 279 E HN 0.435 nan 8.360 nan 0.000 0.454 280 Q N 2.086 121.866 119.800 -0.034 0.000 2.376 280 Q HA -0.211 4.129 4.340 -0.000 0.000 0.211 280 Q C 0.075 175.876 176.000 -0.331 0.000 0.986 280 Q CA 1.373 57.047 55.803 -0.215 0.000 0.886 280 Q CB -0.250 28.286 28.738 -0.336 0.000 0.927 280 Q HN 0.597 nan 8.270 nan 0.000 0.457 281 H N 1.278 120.341 119.070 -0.012 0.000 2.508 281 H HA 0.476 5.032 4.556 -0.000 0.000 0.224 281 H C -0.672 174.648 175.328 -0.014 0.000 1.723 281 H CA -0.004 56.030 56.048 -0.023 0.000 1.251 281 H CB 0.068 29.808 29.762 -0.036 0.000 1.627 281 H HN 0.374 nan 8.280 nan 0.000 0.543 282 E N 1.133 121.365 120.200 0.053 0.000 2.380 282 E HA 0.315 4.665 4.350 -0.000 0.000 0.281 282 E C -0.719 175.882 176.600 0.001 0.000 0.999 282 E CA -0.766 55.659 56.400 0.041 0.000 0.800 282 E CB 2.311 32.041 29.700 0.050 0.000 1.228 282 E HN 0.107 nan 8.360 nan 0.000 0.436 283 M N 1.284 120.887 119.600 0.005 0.000 2.727 283 M HA 0.432 4.912 4.480 -0.000 0.000 0.300 283 M C -0.906 175.375 176.300 -0.032 0.000 1.246 283 M CA -1.106 54.177 55.300 -0.028 0.000 0.835 283 M CB 1.144 33.731 32.600 -0.022 0.000 1.755 283 M HN 0.438 nan 8.290 nan 0.000 0.473 284 L N 1.628 122.795 121.223 -0.093 0.000 2.272 284 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 284 L C -0.725 176.063 176.870 -0.138 0.000 1.045 284 L CA 0.332 55.066 54.840 -0.178 0.000 0.842 284 L CB 0.199 42.082 42.059 -0.292 0.000 1.224 284 L HN 0.620 nan 8.230 nan 0.000 0.430 285 S N 5.658 121.340 115.700 -0.030 0.000 2.509 285 S HA 0.938 5.408 4.470 -0.000 0.000 0.297 285 S C -1.001 173.653 174.600 0.090 0.000 1.118 285 S CA -0.544 57.670 58.200 0.024 0.000 1.074 285 S CB 1.542 64.777 63.200 0.057 0.000 1.038 285 S HN 0.557 nan 8.310 nan 0.000 0.498 286 L N -0.351 120.909 121.223 0.062 0.000 2.789 286 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 286 L C -1.440 175.473 176.870 0.071 0.000 0.966 286 L CA -0.958 53.943 54.840 0.101 0.000 0.916 286 L CB 0.872 43.007 42.059 0.127 0.000 1.475 286 L HN 0.380 nan 8.230 nan 0.000 0.418 287 K N 2.009 122.463 120.400 0.089 0.000 2.262 287 K HA 0.338 4.658 4.320 -0.000 0.000 0.288 287 K C -1.806 174.859 176.600 0.109 0.000 1.090 287 K CA -1.333 55.010 56.287 0.093 0.000 0.918 287 K CB 0.799 33.364 32.500 0.108 0.000 1.139 287 K HN 0.463 nan 8.250 nan 0.000 0.462 288 P HA -0.265 nan 4.420 nan 0.000 0.218 288 P C 0.921 178.281 177.300 0.101 0.000 1.152 288 P CA 1.091 64.233 63.100 0.070 0.000 0.857 288 P CB -0.030 31.701 31.700 0.052 0.000 0.787 289 Y N 0.541 120.844 120.300 0.006 0.000 2.332 289 Y HA -0.238 4.312 4.550 -0.000 0.000 0.283 289 Y C 2.131 178.035 175.900 0.007 0.000 1.186 289 Y CA 1.837 59.941 58.100 0.006 0.000 1.266 289 Y CB -1.023 37.442 38.460 0.008 0.000 0.973 289 Y HN -0.080 nan 8.280 nan 0.000 0.548 290 G N -0.537 108.225 108.800 -0.063 0.000 2.539 290 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.215 290 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.215 290 G C 1.091 175.920 174.900 -0.118 0.000 1.141 290 G CA 0.194 45.204 45.100 -0.150 0.000 0.806 290 G HN 0.367 nan 8.290 nan 0.000 0.533 291 L N 1.170 122.356 121.223 -0.062 0.000 3.062 291 L HA 0.104 4.444 4.340 -0.000 0.000 0.264 291 L C 1.067 177.893 176.870 -0.074 0.000 1.242 291 L CA 0.017 54.825 54.840 -0.052 0.000 1.072 291 L CB -0.344 41.698 42.059 -0.028 0.000 1.420 291 L HN 0.083 nan 8.230 nan 0.000 0.412 292 K N 1.741 122.071 120.400 -0.117 0.000 2.278 292 K HA 0.273 4.593 4.320 -0.000 0.000 0.289 292 K C 1.063 177.606 176.600 -0.095 0.000 1.080 292 K CA 0.670 56.886 56.287 -0.118 0.000 0.934 292 K CB 0.272 32.663 32.500 -0.182 0.000 1.093 292 K HN 0.294 nan 8.250 nan 0.000 0.459 293 A N 2.181 124.959 122.820 -0.070 0.000 3.172 293 A HA -0.144 4.176 4.320 -0.000 0.000 0.263 293 A C -0.236 177.309 177.584 -0.064 0.000 1.215 293 A CA 1.067 53.067 52.037 -0.063 0.000 1.065 293 A CB -1.795 17.165 19.000 -0.067 0.000 1.148 293 A HN 0.416 nan 8.150 nan 0.000 0.904 294 V N 1.384 121.259 119.914 -0.064 0.000 2.604 294 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 294 V C 0.441 176.510 176.094 -0.041 0.000 1.043 294 V CA 0.073 62.340 62.300 -0.055 0.000 0.888 294 V CB 2.087 33.874 31.823 -0.061 0.000 0.995 294 V HN 1.159 nan 8.190 nan 0.000 0.429 295 S N 5.677 121.357 115.700 -0.033 0.000 2.454 295 S HA 0.753 5.223 4.470 -0.000 0.000 0.306 295 S C -0.694 173.892 174.600 -0.023 0.000 1.100 295 S CA -0.578 57.604 58.200 -0.031 0.000 1.087 295 S CB 1.645 64.824 63.200 -0.035 0.000 1.019 295 S HN 0.688 nan 8.310 nan 0.000 0.480 296 I N 2.978 123.533 120.570 -0.025 0.000 2.460 296 I HA 0.711 4.881 4.170 -0.000 0.000 0.298 296 I C -0.514 175.585 176.117 -0.031 0.000 0.989 296 I CA -0.066 61.219 61.300 -0.024 0.000 1.173 296 I CB 1.779 39.753 38.000 -0.044 0.000 1.338 296 I HN 1.059 nan 8.210 nan 0.000 0.456 297 S N 5.773 121.462 115.700 -0.019 0.000 2.567 297 S HA 0.376 4.846 4.470 -0.000 0.000 0.270 297 S C -1.517 173.104 174.600 0.035 0.000 1.152 297 S CA -0.738 57.461 58.200 -0.002 0.000 0.835 297 S CB 1.388 64.573 63.200 -0.026 0.000 1.115 297 S HN 0.625 nan 8.310 nan 0.000 0.459 298 Y N 1.687 121.954 120.300 -0.055 0.000 2.352 298 Y HA 0.746 5.296 4.550 -0.000 0.000 0.326 298 Y C -0.131 175.768 175.900 -0.003 0.000 1.166 298 Y CA -0.214 57.861 58.100 -0.042 0.000 1.182 298 Y CB 1.817 40.240 38.460 -0.062 0.000 1.216 298 Y HN 0.970 nan 8.280 nan 0.000 0.474 299 S N 4.162 119.253 115.700 -1.014 0.000 2.536 299 S HA 0.873 5.343 4.470 -0.000 0.000 0.287 299 S C -0.674 173.401 174.600 -0.874 0.000 1.101 299 S CA -0.171 57.620 58.200 -0.681 0.000 0.950 299 S CB 0.767 63.794 63.200 -0.289 0.000 1.056 299 S HN 1.139 nan 8.310 nan 0.000 0.481 300 A N 3.636 126.173 122.820 -0.472 0.000 2.710 300 A HA 0.759 5.079 4.320 -0.000 0.000 0.253 300 A C 0.345 177.788 177.584 -0.234 0.000 1.658 300 A CA -0.664 51.122 52.037 -0.420 0.000 0.851 300 A CB -0.528 18.073 19.000 -0.664 0.000 1.658 300 A HN 0.855 nan 8.150 nan 0.000 0.585 301 L N -0.867 120.242 121.223 -0.190 0.000 2.440 301 L HA 0.438 4.778 4.340 -0.000 0.000 0.184 301 L C 1.200 178.054 176.870 -0.027 0.000 1.111 301 L CA 0.072 54.873 54.840 -0.064 0.000 0.910 301 L CB -0.513 41.544 42.059 -0.005 0.000 1.455 301 L HN 0.729 nan 8.230 nan 0.000 0.523 302 G N -1.291 107.528 108.800 0.033 0.000 2.667 302 G HA2 0.526 4.486 3.960 -0.000 0.000 0.310 302 G HA3 0.526 4.486 3.960 -0.000 0.000 0.310 302 G C -0.764 174.188 174.900 0.087 0.000 1.259 302 G CA -0.311 44.826 45.100 0.061 0.000 1.019 302 G HN 0.675 nan 8.290 nan 0.000 0.496 303 S N -0.994 114.756 115.700 0.084 0.000 2.632 303 S HA 0.233 4.703 4.470 -0.000 0.000 0.267 303 S C 1.517 176.145 174.600 0.046 0.000 1.276 303 S CA -0.128 58.118 58.200 0.078 0.000 0.998 303 S CB 1.104 64.339 63.200 0.058 0.000 0.953 303 S HN 0.699 nan 8.310 nan 0.000 0.547 304 I N -0.221 120.339 120.570 -0.015 0.000 2.394 304 I HA 0.030 4.200 4.170 -0.000 0.000 0.251 304 I C 2.193 178.278 176.117 -0.053 0.000 1.136 304 I CA 1.110 62.358 61.300 -0.088 0.000 1.425 304 I CB -1.256 36.548 38.000 -0.326 0.000 1.079 304 I HN 0.870 nan 8.210 nan 0.000 0.425 305 K N 1.612 121.993 120.400 -0.031 0.000 2.009 305 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 305 K C 2.057 178.688 176.600 0.052 0.000 1.049 305 K CA 2.068 58.353 56.287 -0.004 0.000 0.929 305 K CB -0.222 32.279 32.500 0.002 0.000 0.714 305 K HN 0.476 nan 8.250 nan 0.000 0.440 306 E N 0.557 120.807 120.200 0.083 0.000 2.118 306 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 306 E C 1.992 178.753 176.600 0.269 0.000 0.992 306 E CA 1.050 57.570 56.400 0.200 0.000 0.804 306 E CB -0.151 29.607 29.700 0.097 0.000 0.741 306 E HN 0.213 nan 8.360 nan 0.000 0.458 307 L N 1.727 123.033 121.223 0.140 0.000 2.083 307 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 307 L C 1.551 178.442 176.870 0.034 0.000 1.083 307 L CA 1.684 56.579 54.840 0.090 0.000 0.752 307 L CB -0.479 41.611 42.059 0.052 0.000 0.899 307 L HN 0.067 nan 8.230 nan 0.000 0.433 308 N N -0.844 117.871 118.700 0.024 0.000 2.250 308 N HA -0.138 4.602 4.740 -0.000 0.000 0.181 308 N C 1.754 177.263 175.510 -0.001 0.000 1.017 308 N CA 0.994 54.044 53.050 -0.001 0.000 0.866 308 N CB -0.064 38.416 38.487 -0.012 0.000 0.985 308 N HN 0.541 nan 8.380 nan 0.000 0.429 309 Q N 0.482 120.311 119.800 0.049 0.000 2.096 309 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 309 Q C 2.033 177.961 176.000 -0.121 0.000 0.982 309 Q CA 1.110 56.947 55.803 0.056 0.000 0.850 309 Q CB -0.138 28.747 28.738 0.246 0.000 0.901 309 Q HN 0.192 nan 8.270 nan 0.000 0.422 310 L N 0.561 121.609 121.223 -0.291 0.000 2.005 310 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 310 L C 1.984 178.697 176.870 -0.260 0.000 1.072 310 L CA 1.587 56.075 54.840 -0.586 0.000 0.744 310 L CB -0.607 41.100 42.059 -0.586 0.000 0.895 310 L HN 0.225 nan 8.230 nan 0.000 0.433 311 L N -0.294 120.847 121.223 -0.138 0.000 2.081 311 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 311 L C 2.677 179.505 176.870 -0.070 0.000 1.080 311 L CA 1.902 56.695 54.840 -0.079 0.000 0.754 311 L CB -0.629 41.407 42.059 -0.039 0.000 0.893 311 L HN 0.433 nan 8.230 nan 0.000 0.433 312 K N 0.296 120.654 120.400 -0.070 0.000 2.001 312 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 312 K C 2.180 178.746 176.600 -0.057 0.000 1.048 312 K CA 1.372 57.631 56.287 -0.047 0.000 0.932 312 K CB -0.129 32.353 32.500 -0.030 0.000 0.715 312 K HN 0.075 nan 8.250 nan 0.000 0.437 313 L N 1.368 122.534 121.223 -0.095 0.000 1.970 313 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 313 L C 2.099 178.925 176.870 -0.074 0.000 1.071 313 L CA 1.607 56.393 54.840 -0.090 0.000 0.751 313 L CB -0.772 41.195 42.059 -0.153 0.000 0.889 313 L HN 0.046 nan 8.230 nan 0.000 0.432 314 V N -0.361 119.496 119.914 -0.096 0.000 2.324 314 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 314 V C 2.884 178.958 176.094 -0.034 0.000 1.060 314 V CA 1.965 64.228 62.300 -0.060 0.000 1.042 314 V CB -1.067 30.718 31.823 -0.063 0.000 0.650 314 V HN 0.758 nan 8.190 nan 0.000 0.450 315 S N -0.636 115.043 115.700 -0.035 0.000 2.355 315 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 315 S C 1.896 176.489 174.600 -0.012 0.000 1.031 315 S CA 1.981 60.170 58.200 -0.018 0.000 0.993 315 S CB -0.174 63.015 63.200 -0.017 0.000 0.859 315 S HN 0.722 nan 8.310 nan 0.000 0.453 316 E N 0.753 120.944 120.200 -0.015 0.000 2.006 316 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 316 E C 1.682 178.280 176.600 -0.003 0.000 0.993 316 E CA 0.955 57.351 56.400 -0.007 0.000 0.808 316 E CB -0.055 29.641 29.700 -0.008 0.000 0.764 316 E HN 0.425 nan 8.360 nan 0.000 0.449 317 K N 1.436 121.833 120.400 -0.006 0.000 2.591 317 K HA -0.040 4.280 4.320 -0.000 0.000 0.197 317 K C -0.618 175.984 176.600 0.004 0.000 1.026 317 K CA 0.158 56.447 56.287 0.002 0.000 1.127 317 K CB -0.213 32.289 32.500 0.003 0.000 0.871 317 K HN 0.138 nan 8.250 nan 0.000 0.507 318 D N 1.738 122.138 120.400 0.001 0.000 2.980 318 D HA -0.179 4.461 4.640 -0.000 0.000 0.218 318 D C -0.649 175.657 176.300 0.010 0.000 1.225 318 D CA 0.331 54.334 54.000 0.005 0.000 0.804 318 D CB -0.314 40.492 40.800 0.010 0.000 0.906 318 D HN 0.108 nan 8.370 nan 0.000 0.396 319 I N 1.889 122.462 120.570 0.004 0.000 2.395 319 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 319 I C 0.912 177.042 176.117 0.023 0.000 1.023 319 I CA -0.121 61.189 61.300 0.016 0.000 1.350 319 I CB 1.244 39.245 38.000 0.002 0.000 1.409 319 I HN 0.248 nan 8.210 nan 0.000 0.507 320 K N 8.599 129.029 120.400 0.051 0.000 2.521 320 K HA 0.399 4.719 4.320 -0.000 0.000 0.248 320 K C -0.546 176.135 176.600 0.136 0.000 0.978 320 K CA -0.434 55.886 56.287 0.054 0.000 0.947 320 K CB 0.801 33.324 32.500 0.037 0.000 1.165 320 K HN 0.692 nan 8.250 nan 0.000 0.445 321 I N -0.549 120.097 120.570 0.127 0.000 3.079 321 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 321 I C -0.471 175.871 176.117 0.374 0.000 1.094 321 I CA -0.851 60.596 61.300 0.245 0.000 1.295 321 I CB 0.533 38.614 38.000 0.135 0.000 1.443 321 I HN 0.317 nan 8.210 nan 0.000 0.607 322 W N 3.530 124.862 121.300 0.054 0.000 2.433 322 W HA 0.578 5.238 4.660 -0.000 0.000 0.331 322 W C -0.694 175.886 176.519 0.101 0.000 1.110 322 W CA -0.595 56.813 57.345 0.105 0.000 1.450 322 W CB 0.357 29.945 29.460 0.214 0.000 1.348 322 W HN 0.126 nan 8.180 nan 0.000 0.415 323 V N 2.780 122.843 119.914 0.247 0.000 2.823 323 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 323 V C -0.332 175.886 176.094 0.207 0.000 1.072 323 V CA -1.363 61.059 62.300 0.203 0.000 0.937 323 V CB 2.270 34.191 31.823 0.164 0.000 1.013 323 V HN 0.398 nan 8.190 nan 0.000 0.430 324 E N 1.625 121.970 120.200 0.241 0.000 2.244 324 E HA 0.720 5.070 4.350 -0.000 0.000 0.266 324 E C -0.906 175.877 176.600 0.306 0.000 0.914 324 E CA -0.516 56.042 56.400 0.265 0.000 0.794 324 E CB 2.182 32.076 29.700 0.324 0.000 1.210 324 E HN 0.845 nan 8.360 nan 0.000 0.414 325 T N 1.209 115.875 114.554 0.186 0.000 2.856 325 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 325 T C -0.309 174.390 174.700 -0.001 0.000 1.008 325 T CA -0.834 61.332 62.100 0.110 0.000 0.997 325 T CB 0.771 69.679 68.868 0.066 0.000 0.992 325 T HN 0.352 nan 8.240 nan 0.000 0.454 326 L N 2.584 123.759 121.223 -0.079 0.000 2.409 326 L HA 0.605 4.945 4.340 -0.000 0.000 0.262 326 L C -2.515 174.246 176.870 -0.181 0.000 0.992 326 L CA -2.688 52.042 54.840 -0.184 0.000 0.817 326 L CB 3.071 44.918 42.059 -0.353 0.000 1.350 326 L HN 0.491 nan 8.230 nan 0.000 0.411 327 P HA 0.153 nan 4.420 nan 0.000 0.280 327 P C -0.454 176.672 177.300 -0.290 0.000 1.244 327 P CA -0.280 62.697 63.100 -0.206 0.000 0.784 327 P CB 1.392 32.987 31.700 -0.175 0.000 0.913 328 V N 2.065 121.755 119.914 -0.374 0.000 3.139 328 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 328 V C 1.198 177.062 176.094 -0.382 0.000 1.095 328 V CA 0.972 62.996 62.300 -0.460 0.000 1.160 328 V CB -0.481 30.921 31.823 -0.703 0.000 1.003 328 V HN 1.131 nan 8.190 nan 0.000 0.489 329 G N 2.133 110.730 108.800 -0.339 0.000 2.334 329 G HA2 0.035 3.995 3.960 -0.000 0.000 0.566 329 G HA3 0.035 3.995 3.960 -0.000 0.000 0.566 329 G C -0.186 174.573 174.900 -0.234 0.000 1.413 329 G CA -0.085 44.830 45.100 -0.307 0.000 0.993 329 G HN 0.594 nan 8.290 nan 0.000 0.642 330 E N -0.106 119.981 120.200 -0.188 0.000 2.085 330 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 330 E C 2.876 179.384 176.600 -0.153 0.000 0.994 330 E CA 2.126 58.435 56.400 -0.151 0.000 0.801 330 E CB -0.074 29.551 29.700 -0.125 0.000 0.743 330 E HN 0.769 nan 8.360 nan 0.000 0.453 331 A N 0.805 123.528 122.820 -0.160 0.000 1.930 331 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 331 A C 2.384 179.881 177.584 -0.145 0.000 1.175 331 A CA 1.633 53.588 52.037 -0.137 0.000 0.627 331 A CB -0.989 17.927 19.000 -0.139 0.000 0.815 331 A HN 0.365 nan 8.150 nan 0.000 0.443 332 G N -0.610 108.061 108.800 -0.214 0.000 2.404 332 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 332 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.215 332 G C 1.448 176.129 174.900 -0.365 0.000 1.174 332 G CA 1.167 46.099 45.100 -0.279 0.000 0.780 332 G HN 0.311 nan 8.290 nan 0.000 0.537 333 V N 0.690 120.360 119.914 -0.407 0.000 2.626 333 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 333 V C 2.342 178.063 176.094 -0.622 0.000 1.067 333 V CA 2.149 64.082 62.300 -0.611 0.000 1.081 333 V CB -0.593 30.872 31.823 -0.596 0.000 0.686 333 V HN 0.607 nan 8.190 nan 0.000 0.468 334 H N 0.900 119.717 119.070 -0.421 0.000 2.299 334 H HA -0.186 4.370 4.556 -0.000 0.000 0.302 334 H C 2.353 177.548 175.328 -0.222 0.000 1.078 334 H CA 2.298 58.169 56.048 -0.295 0.000 1.323 334 H CB -0.044 29.587 29.762 -0.218 0.000 1.381 334 H HN 0.518 nan 8.280 nan 0.000 0.498 335 E N -0.123 119.913 120.200 -0.273 0.000 2.110 335 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 335 E C 2.253 178.660 176.600 -0.322 0.000 0.988 335 E CA 0.946 57.178 56.400 -0.280 0.000 0.804 335 E CB -0.267 29.301 29.700 -0.220 0.000 0.745 335 E HN 0.584 nan 8.360 nan 0.000 0.458 336 A N 0.835 123.402 122.820 -0.422 0.000 1.858 336 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 336 A C 2.090 179.769 177.584 0.157 0.000 1.190 336 A CA 1.365 53.163 52.037 -0.397 0.000 0.617 336 A CB -1.101 17.660 19.000 -0.399 0.000 0.827 336 A HN 0.446 nan 8.150 nan 0.000 0.443 337 F N -0.628 119.279 119.950 -0.071 0.000 2.134 337 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 337 F C 2.588 178.346 175.800 -0.071 0.000 1.097 337 F CA 1.277 59.292 58.000 0.025 0.000 1.264 337 F CB -0.158 38.801 39.000 -0.068 0.000 1.001 337 F HN 0.325 nan 8.300 nan 0.000 0.479 338 E N 0.911 121.052 120.200 -0.098 0.000 2.023 338 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 338 E C 2.202 178.810 176.600 0.014 0.000 1.003 338 E CA 1.506 57.800 56.400 -0.178 0.000 0.809 338 E CB -0.117 29.366 29.700 -0.361 0.000 0.755 338 E HN 0.127 nan 8.360 nan 0.000 0.449 339 R N -0.534 120.015 120.500 0.082 0.000 2.096 339 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 339 R C 2.361 178.786 176.300 0.208 0.000 1.127 339 R CA 1.357 57.568 56.100 0.184 0.000 0.968 339 R CB -0.328 30.177 30.300 0.342 0.000 0.861 339 R HN 0.346 nan 8.270 nan 0.000 0.440 340 M N 0.592 120.367 119.600 0.292 0.000 2.108 340 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 340 M C 2.083 178.452 176.300 0.114 0.000 1.066 340 M CA 1.491 56.909 55.300 0.197 0.000 1.107 340 M CB -0.687 32.065 32.600 0.252 0.000 1.356 340 M HN 0.210 nan 8.290 nan 0.000 0.406 341 E N 0.333 120.625 120.200 0.153 0.000 2.077 341 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 341 E C 1.415 178.062 176.600 0.079 0.000 0.989 341 E CA 1.296 57.773 56.400 0.128 0.000 0.800 341 E CB 0.182 30.012 29.700 0.216 0.000 0.746 341 E HN 0.192 nan 8.360 nan 0.000 0.452 342 K N -0.550 119.893 120.400 0.073 0.000 2.555 342 K HA 0.061 4.381 4.320 -0.000 0.000 0.193 342 K C 0.935 177.553 176.600 0.031 0.000 1.032 342 K CA 0.731 57.046 56.287 0.048 0.000 1.004 342 K CB -0.005 32.521 32.500 0.042 0.000 0.804 342 K HN 0.342 nan 8.250 nan 0.000 0.496 343 G N 1.577 110.393 108.800 0.027 0.000 2.203 343 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 343 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 343 G C 0.029 174.904 174.900 -0.042 0.000 1.012 343 G CA 0.575 45.671 45.100 -0.006 0.000 0.749 343 G HN 0.420 nan 8.290 nan 0.000 0.512 344 D N 0.247 120.635 120.400 -0.019 0.000 3.085 344 D HA 0.383 5.023 4.640 -0.000 0.000 0.243 344 D C 0.425 176.667 176.300 -0.098 0.000 1.232 344 D CA -0.112 53.869 54.000 -0.031 0.000 0.913 344 D CB -0.063 40.757 40.800 0.032 0.000 1.108 344 D HN 0.226 nan 8.370 nan 0.000 0.468 345 V N 1.406 121.164 119.914 -0.261 0.000 2.540 345 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 345 V C 0.752 176.500 176.094 -0.577 0.000 1.035 345 V CA -1.101 60.892 62.300 -0.511 0.000 0.873 345 V CB 1.762 33.134 31.823 -0.751 0.000 0.992 345 V HN -0.047 nan 8.190 nan 0.000 0.428 346 R N 2.673 122.889 120.500 -0.474 0.000 4.624 346 R HA 0.286 4.626 4.340 -0.000 0.000 0.214 346 R C -0.100 175.908 176.300 -0.486 0.000 2.026 346 R CA 0.263 56.050 56.100 -0.522 0.000 1.676 346 R CB -1.729 28.529 30.300 -0.070 0.000 1.291 346 R HN 0.840 nan 8.270 nan 0.000 0.739 347 Y N -3.406 116.864 120.300 -0.050 0.000 2.722 347 Y HA -0.353 4.197 4.550 -0.000 0.000 0.475 347 Y C 0.493 176.335 175.900 -0.097 0.000 1.282 347 Y CA 1.049 59.110 58.100 -0.065 0.000 2.549 347 Y CB -0.913 37.532 38.460 -0.026 0.000 1.072 347 Y HN 0.128 nan 8.280 nan 0.000 0.557 348 R N 0.858 121.377 120.500 0.031 0.000 2.621 348 R HA 0.550 4.890 4.340 -0.000 0.000 0.284 348 R C -1.571 174.756 176.300 0.044 0.000 0.998 348 R CA -0.664 55.454 56.100 0.029 0.000 0.895 348 R CB 1.406 31.793 30.300 0.144 0.000 1.195 348 R HN 0.123 nan 8.270 nan 0.000 0.450 349 F N 0.617 120.643 119.950 0.126 0.000 2.421 349 F HA 0.393 4.920 4.527 -0.000 0.000 0.337 349 F C 0.528 176.395 175.800 0.110 0.000 1.105 349 F CA -0.503 57.556 58.000 0.097 0.000 1.049 349 F CB 2.278 41.323 39.000 0.074 0.000 1.139 349 F HN 0.140 nan 8.300 nan 0.000 0.479 350 T N 4.904 119.648 114.554 0.316 0.000 2.906 350 T HA 0.351 4.701 4.350 -0.000 0.000 0.302 350 T C -0.344 174.441 174.700 0.141 0.000 1.002 350 T CA -0.631 61.606 62.100 0.227 0.000 0.988 350 T CB 0.728 69.740 68.868 0.240 0.000 0.972 350 T HN 0.299 nan 8.240 nan 0.000 0.447 351 L N 4.198 125.465 121.223 0.073 0.000 2.455 351 L HA 0.498 4.837 4.340 -0.000 0.000 0.272 351 L C 0.753 177.697 176.870 0.124 0.000 1.174 351 L CA -0.155 54.661 54.840 -0.039 0.000 0.869 351 L CB 0.056 41.988 42.059 -0.211 0.000 1.130 351 L HN 0.450 nan 8.230 nan 0.000 0.474 352 V N -0.724 119.205 119.914 0.027 0.000 3.087 352 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 352 V C 0.675 176.784 176.094 0.025 0.000 1.333 352 V CA -0.359 62.019 62.300 0.129 0.000 1.054 352 V CB 0.895 32.766 31.823 0.080 0.000 1.123 352 V HN 0.853 nan 8.190 nan 0.000 0.473 353 G N -0.776 108.067 108.800 0.071 0.000 2.366 353 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.299 353 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.299 353 G C -0.019 174.901 174.900 0.032 0.000 1.020 353 G CA 1.230 46.343 45.100 0.023 0.000 1.026 353 G HN 1.103 nan 8.290 nan 0.000 0.512 354 Y N 0.303 120.640 120.300 0.062 0.000 2.337 354 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 354 Y C 2.642 178.659 175.900 0.195 0.000 1.123 354 Y CA 1.729 59.931 58.100 0.169 0.000 1.201 354 Y CB 0.133 38.639 38.460 0.076 0.000 1.011 354 Y HN 0.546 nan 8.280 nan 0.000 0.545 355 D N 0.420 120.956 120.400 0.226 0.000 2.234 355 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 355 D C 0.836 177.193 176.300 0.095 0.000 0.962 355 D CA 0.963 55.049 54.000 0.143 0.000 0.855 355 D CB -0.619 40.230 40.800 0.081 0.000 0.951 355 D HN 0.429 nan 8.370 nan 0.000 0.500 356 K N -0.381 120.049 120.400 0.051 0.000 2.684 356 K HA 0.285 4.605 4.320 -0.000 0.000 0.215 356 K C 0.730 177.294 176.600 -0.060 0.000 1.073 356 K CA -0.130 56.155 56.287 -0.003 0.000 1.197 356 K CB 0.562 33.051 32.500 -0.019 0.000 0.955 356 K HN 0.019 nan 8.250 nan 0.000 0.473 357 E N -0.202 119.954 120.200 -0.073 0.000 2.614 357 E HA 0.165 4.515 4.350 -0.000 0.000 0.201 357 E C 0.245 176.597 176.600 -0.414 0.000 0.889 357 E CA 0.035 56.264 56.400 -0.285 0.000 1.564 357 E CB 0.018 29.450 29.700 -0.447 0.000 1.623 357 E HN 0.266 nan 8.360 nan 0.000 0.898 358 F N 1.033 120.975 119.950 -0.013 0.000 2.720 358 F HA 0.266 4.793 4.527 -0.000 0.000 0.301 358 F C 1.532 177.351 175.800 0.032 0.000 1.103 358 F CA 0.584 58.593 58.000 0.014 0.000 1.291 358 F CB 0.413 39.427 39.000 0.023 0.000 1.086 358 F HN 0.109 nan 8.300 nan 0.000 0.592 359 S N 0.295 116.092 115.700 0.162 0.000 4.110 359 S HA -0.306 4.164 4.470 -0.000 0.000 0.573 359 S C -0.103 174.588 174.600 0.151 0.000 1.936 359 S CA 1.284 59.555 58.200 0.117 0.000 4.227 359 S CB -1.328 61.915 63.200 0.072 0.000 0.327 359 S HN 0.340 nan 8.310 nan 0.000 0.532 360 D N 0.000 120.482 120.400 0.136 0.000 6.856 360 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 360 D CA 0.000 54.091 54.000 0.151 0.000 0.868 360 D CB 0.000 40.871 40.800 0.118 0.000 0.688 360 D HN 0.000 nan 8.370 nan 0.000 0.683