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 3dw8_1_E DATA FIRST_RESID 8 DATA SEQUENCE NDIQWCFSQV KGAVDDDVAE ADIISTVEFN HSGELLATGD KGGRVVIFQQ DATA SEQUENCE EQXXXXXSHS RGEYNVYSTF QSHEPEFDYL KSLEIEEKIN KIRWLPQKNA DATA SEQUENCE AQFLLSTNDK TIKLWKISER DKRPEGYNLK XXXXXXXXPT TVTTLRVPVF DATA SEQUENCE RPMDLMVEAS PRRIFANAHT YHINSISINS DYETYLSADD LRINLWHLEI DATA SEQUENCE TDRSFNIVDI KPANMEELTE VITAAEFHPN SCNTFVYSSS KGTIRLCDMR DATA SEQUENCE ASALCDRHSK LFEEPXXXXX RSFFSEIISS ISDVKFSHSG RYMMTRDYLS DATA SEQUENCE VKVWDLNMEN RPVETYQVHE YLRSKLCSLY ENDCIFDKFE CCWNGSDSVV DATA SEQUENCE MTGSYNNFFR MFDRNTKRDI TLEASRENNK PRTVLKPRKV CASGKRKKDE DATA SEQUENCE ISVDSLDFNK KILHTAWHPK ENIIAVATTN NLYIFQDKV 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.502 175.510 -0.013 0.000 1.280 8 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 8 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 9 D N 1.658 122.045 120.400 -0.022 0.000 2.175 9 D HA 0.419 5.057 4.640 -0.002 0.000 0.248 9 D C -0.061 176.196 176.300 -0.071 0.000 1.047 9 D CA -0.300 53.690 54.000 -0.018 0.000 0.883 9 D CB 1.880 42.673 40.800 -0.011 0.000 1.180 9 D HN 0.160 nan 8.370 nan 0.000 0.438 10 I N 1.622 122.129 120.570 -0.106 0.000 2.752 10 I HA -0.071 4.097 4.170 -0.002 0.000 0.287 10 I C 0.633 176.511 176.117 -0.398 0.000 1.188 10 I CA 0.257 61.348 61.300 -0.349 0.000 1.427 10 I CB 0.487 38.078 38.000 -0.682 0.000 1.365 10 I HN 0.114 nan 8.210 nan 0.000 0.585 11 Q N 5.962 125.533 119.800 -0.382 0.000 2.571 11 Q HA 0.201 4.540 4.340 -0.002 0.000 0.222 11 Q C -1.532 174.320 176.000 -0.247 0.000 1.167 11 Q CA -0.238 55.429 55.803 -0.227 0.000 0.966 11 Q CB 0.248 28.906 28.738 -0.133 0.000 1.274 11 Q HN 0.328 nan 8.270 nan 0.000 0.552 12 W N 2.739 124.025 121.300 -0.023 0.000 2.303 12 W HA 0.282 4.940 4.660 -0.002 0.000 0.318 12 W C -0.092 176.432 176.519 0.009 0.000 1.362 12 W CA -0.530 56.807 57.345 -0.012 0.000 1.234 12 W CB 0.659 30.074 29.460 -0.074 0.000 1.248 12 W HN 0.386 nan 8.180 nan 0.000 0.546 13 C N 4.041 123.543 119.300 0.336 0.000 2.493 13 C HA 0.410 4.868 4.460 -0.002 0.000 0.326 13 C C -0.188 175.096 174.990 0.490 0.000 1.200 13 C CA -1.120 58.084 59.018 0.310 0.000 1.739 13 C CB 0.659 28.526 27.740 0.211 0.000 2.300 13 C HN 0.480 nan 8.230 nan 0.000 0.500 14 F N 2.047 122.200 119.950 0.337 0.000 2.471 14 F HA 0.321 4.847 4.527 -0.002 0.000 0.365 14 F C 1.172 177.127 175.800 0.257 0.000 1.095 14 F CA 0.526 58.799 58.000 0.455 0.000 1.174 14 F CB 0.996 40.208 39.000 0.354 0.000 1.105 14 F HN 0.646 nan 8.300 nan 0.000 0.535 15 S N 3.816 119.549 115.700 0.055 0.000 2.591 15 S HA 0.318 4.787 4.470 -0.002 0.000 0.235 15 S C 0.018 174.581 174.600 -0.062 0.000 1.074 15 S CA 0.224 58.460 58.200 0.059 0.000 0.925 15 S CB 0.097 63.309 63.200 0.021 0.000 0.818 15 S HN 0.790 nan 8.310 nan 0.000 0.535 16 Q N -0.070 119.463 119.800 -0.445 0.000 2.534 16 Q HA 0.592 4.931 4.340 -0.002 0.000 0.290 16 Q C -1.985 173.670 176.000 -0.575 0.000 0.991 16 Q CA -0.950 54.652 55.803 -0.335 0.000 0.783 16 Q CB 2.581 31.177 28.738 -0.236 0.000 1.470 16 Q HN 0.257 nan 8.270 nan 0.000 0.406 17 V N -0.358 119.351 119.914 -0.341 0.000 2.808 17 V HA 0.630 4.748 4.120 -0.002 0.000 0.308 17 V C -1.200 174.700 176.094 -0.322 0.000 1.099 17 V CA -1.093 60.919 62.300 -0.480 0.000 0.920 17 V CB 1.939 33.568 31.823 -0.325 0.000 1.014 17 V HN 0.556 nan 8.190 nan 0.000 0.425 18 K N 2.401 122.583 120.400 -0.364 0.000 2.376 18 K HA 0.894 5.213 4.320 -0.002 0.000 0.257 18 K C 0.147 176.650 176.600 -0.162 0.000 0.939 18 K CA 0.070 56.230 56.287 -0.213 0.000 0.809 18 K CB 1.984 34.343 32.500 -0.236 0.000 1.121 18 K HN 1.500 nan 8.250 nan 0.000 0.425 19 G N 0.676 109.424 108.800 -0.086 0.000 2.347 19 G HA2 0.175 4.133 3.960 -0.002 0.000 0.341 19 G HA3 0.175 4.133 3.960 -0.002 0.000 0.341 19 G C -1.239 173.637 174.900 -0.040 0.000 1.287 19 G CA -0.553 44.511 45.100 -0.060 0.000 0.984 19 G HN 0.594 nan 8.290 nan 0.000 0.526 20 A N -0.545 122.262 122.820 -0.023 0.000 2.572 20 A HA 0.419 4.737 4.320 -0.002 0.000 0.256 20 A C 1.814 179.396 177.584 -0.002 0.000 1.041 20 A CA 1.031 53.064 52.037 -0.007 0.000 0.790 20 A CB 0.470 19.472 19.000 0.002 0.000 0.947 20 A HN 2.230 nan 8.150 nan 0.000 0.518 21 V N 2.153 122.068 119.914 0.002 0.000 2.982 21 V HA -0.115 4.004 4.120 -0.002 0.000 0.265 21 V C 0.771 176.878 176.094 0.021 0.000 1.122 21 V CA 2.667 64.973 62.300 0.010 0.000 1.143 21 V CB -1.246 30.583 31.823 0.011 0.000 0.726 21 V HN 1.105 nan 8.190 nan 0.000 0.507 22 D N -2.814 117.599 120.400 0.021 0.000 3.561 22 D HA 0.296 4.934 4.640 -0.002 0.000 0.302 22 D C -0.342 175.976 176.300 0.030 0.000 1.417 22 D CA -0.462 53.555 54.000 0.028 0.000 0.994 22 D CB 0.149 40.962 40.800 0.022 0.000 1.358 22 D HN 0.110 nan 8.370 nan 0.000 0.626 23 D N -1.068 119.348 120.400 0.028 0.000 2.430 23 D HA 0.365 5.004 4.640 -0.002 0.000 0.285 23 D C -0.828 175.485 176.300 0.021 0.000 1.210 23 D CA 0.122 54.139 54.000 0.028 0.000 1.080 23 D CB -0.078 40.737 40.800 0.026 0.000 1.134 23 D HN 0.486 nan 8.370 nan 0.000 0.562 24 D N -0.681 119.731 120.400 0.021 0.000 3.508 24 D HA -0.111 4.528 4.640 -0.002 0.000 0.232 24 D C -1.285 175.024 176.300 0.016 0.000 1.131 24 D CA 0.066 54.077 54.000 0.017 0.000 1.040 24 D CB -0.539 40.269 40.800 0.014 0.000 0.879 24 D HN -0.053 nan 8.370 nan 0.000 0.407 25 V N 0.770 120.694 119.914 0.017 0.000 2.406 25 V HA 0.604 4.723 4.120 -0.002 0.000 0.272 25 V C 1.003 177.103 176.094 0.010 0.000 1.043 25 V CA -0.485 61.824 62.300 0.014 0.000 0.915 25 V CB 1.588 33.422 31.823 0.019 0.000 0.988 25 V HN 0.602 nan 8.190 nan 0.000 0.466 26 A N 3.865 126.688 122.820 0.005 0.000 2.347 26 A HA 0.326 4.644 4.320 -0.002 0.000 0.287 26 A C 1.302 178.886 177.584 -0.000 0.000 1.199 26 A CA -0.357 51.682 52.037 0.003 0.000 0.851 26 A CB 0.054 19.054 19.000 -0.001 0.000 1.118 26 A HN 0.893 nan 8.150 nan 0.000 0.525 27 E N 2.520 122.722 120.200 0.003 0.000 2.136 27 E HA -0.331 4.018 4.350 -0.002 0.000 0.208 27 E C 2.230 178.824 176.600 -0.010 0.000 1.035 27 E CA 1.935 58.335 56.400 0.000 0.000 0.838 27 E CB -0.368 29.334 29.700 0.004 0.000 0.748 27 E HN 0.871 nan 8.360 nan 0.000 0.459 28 A N 1.550 124.362 122.820 -0.012 0.000 1.972 28 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 28 A C 1.728 179.290 177.584 -0.038 0.000 1.169 28 A CA 1.652 53.674 52.037 -0.025 0.000 0.635 28 A CB -0.247 18.741 19.000 -0.020 0.000 0.810 28 A HN 0.126 nan 8.150 nan 0.000 0.446 29 D N -0.326 120.056 120.400 -0.030 0.000 2.363 29 D HA 0.069 4.708 4.640 -0.002 0.000 0.220 29 D C 0.305 176.585 176.300 -0.032 0.000 0.994 29 D CA 0.197 54.176 54.000 -0.035 0.000 0.890 29 D CB -0.076 40.709 40.800 -0.025 0.000 0.906 29 D HN 0.444 nan 8.370 nan 0.000 0.530 30 I N 2.352 122.908 120.570 -0.023 0.000 2.671 30 I HA -0.054 4.115 4.170 -0.002 0.000 0.285 30 I C 0.820 176.922 176.117 -0.025 0.000 1.148 30 I CA -0.038 61.256 61.300 -0.011 0.000 1.386 30 I CB 0.161 38.161 38.000 0.000 0.000 1.406 30 I HN -0.252 nan 8.210 nan 0.000 0.540 31 I N 6.343 126.902 120.570 -0.019 0.000 2.710 31 I HA -0.088 4.081 4.170 -0.002 0.000 0.286 31 I C 1.221 177.308 176.117 -0.051 0.000 1.181 31 I CA 0.702 61.973 61.300 -0.048 0.000 1.430 31 I CB 0.734 38.715 38.000 -0.033 0.000 1.367 31 I HN 0.706 nan 8.210 nan 0.000 0.577 32 S N 2.038 117.608 115.700 -0.217 0.000 2.666 32 S HA 0.225 4.694 4.470 -0.002 0.000 0.239 32 S C 0.314 174.372 174.600 -0.903 0.000 1.031 32 S CA -0.389 57.532 58.200 -0.464 0.000 1.015 32 S CB 0.636 63.686 63.200 -0.250 0.000 0.981 32 S HN 0.741 nan 8.310 nan 0.000 0.547 33 T N 1.004 115.195 114.554 -0.606 0.000 3.289 33 T HA 0.484 4.832 4.350 -0.002 0.000 0.370 33 T C -2.247 172.311 174.700 -0.238 0.000 1.546 33 T CA -0.367 61.471 62.100 -0.437 0.000 1.144 33 T CB 1.424 70.109 68.868 -0.304 0.000 1.379 33 T HN 0.167 nan 8.240 nan 0.000 0.478 34 V N 3.461 123.285 119.914 -0.150 0.000 2.686 34 V HA 0.875 4.993 4.120 -0.002 0.000 0.306 34 V C -0.641 175.393 176.094 -0.099 0.000 1.065 34 V CA -0.729 61.489 62.300 -0.137 0.000 0.894 34 V CB 1.795 33.522 31.823 -0.160 0.000 1.004 34 V HN 0.965 nan 8.190 nan 0.000 0.424 35 E N 2.784 122.938 120.200 -0.077 0.000 2.311 35 E HA 0.595 4.943 4.350 -0.002 0.000 0.281 35 E C -1.774 174.912 176.600 0.143 0.000 0.905 35 E CA -0.460 55.979 56.400 0.064 0.000 0.778 35 E CB 1.440 31.246 29.700 0.176 0.000 1.240 35 E HN 0.399 nan 8.360 nan 0.000 0.410 36 F N 3.105 123.105 119.950 0.083 0.000 2.382 36 F HA 0.283 4.808 4.527 -0.002 0.000 0.331 36 F C 1.320 176.856 175.800 -0.439 0.000 1.121 36 F CA -0.280 57.653 58.000 -0.112 0.000 1.183 36 F CB 0.554 39.461 39.000 -0.156 0.000 1.207 36 F HN 0.548 nan 8.300 nan 0.000 0.555 37 N N 0.665 118.903 118.700 -0.770 0.000 2.322 37 N HA 0.012 4.751 4.740 -0.002 0.000 0.270 37 N C 0.541 175.727 175.510 -0.540 0.000 1.286 37 N CA -0.121 52.145 53.050 -1.306 0.000 0.948 37 N CB -0.053 37.376 38.487 -1.764 0.000 1.164 37 N HN 0.594 nan 8.380 nan 0.000 0.551 38 H N -1.663 117.253 119.070 -0.258 0.000 2.423 38 H HA -0.053 4.501 4.556 -0.002 0.000 0.297 38 H C 1.911 177.154 175.328 -0.141 0.000 1.075 38 H CA 2.231 58.209 56.048 -0.116 0.000 1.342 38 H CB -0.042 29.701 29.762 -0.031 0.000 1.395 38 H HN 0.736 nan 8.280 nan 0.000 0.530 39 S N -1.183 114.482 115.700 -0.058 0.000 2.436 39 S HA 0.069 4.538 4.470 -0.002 0.000 0.228 39 S C 2.067 176.571 174.600 -0.160 0.000 1.014 39 S CA 0.795 58.956 58.200 -0.064 0.000 0.950 39 S CB 0.053 63.227 63.200 -0.043 0.000 0.784 39 S HN 0.677 nan 8.310 nan 0.000 0.504 40 G N 0.841 109.469 108.800 -0.287 0.000 2.213 40 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.226 40 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.226 40 G C 0.653 175.539 174.900 -0.022 0.000 0.992 40 G CA 0.347 45.129 45.100 -0.531 0.000 0.632 40 G HN 0.518 nan 8.290 nan 0.000 0.511 41 E N -0.278 119.918 120.200 -0.006 0.000 2.153 41 E HA 0.113 4.462 4.350 -0.002 0.000 0.194 41 E C 0.960 177.594 176.600 0.058 0.000 0.988 41 E CA 0.580 56.989 56.400 0.014 0.000 0.811 41 E CB 0.037 29.692 29.700 -0.075 0.000 0.746 41 E HN 0.522 nan 8.360 nan 0.000 0.466 42 L N 1.416 122.617 121.223 -0.035 0.000 2.329 42 L HA 0.399 4.738 4.340 -0.002 0.000 0.279 42 L C -0.826 176.127 176.870 0.137 0.000 1.014 42 L CA -0.969 53.858 54.840 -0.021 0.000 0.814 42 L CB 1.557 43.425 42.059 -0.319 0.000 1.257 42 L HN 0.030 nan 8.230 nan 0.000 0.424 43 L N 3.249 124.650 121.223 0.297 0.000 2.349 43 L HA 0.790 5.128 4.340 -0.002 0.000 0.278 43 L C -0.419 176.611 176.870 0.266 0.000 0.996 43 L CA -0.190 54.716 54.840 0.110 0.000 0.825 43 L CB 1.477 43.430 42.059 -0.176 0.000 1.243 43 L HN 0.664 nan 8.230 nan 0.000 0.412 44 A N 2.764 125.735 122.820 0.252 0.000 2.337 44 A HA 0.915 5.233 4.320 -0.002 0.000 0.331 44 A C -0.331 177.249 177.584 -0.006 0.000 1.137 44 A CA 0.033 52.164 52.037 0.156 0.000 0.807 44 A CB 1.281 20.375 19.000 0.158 0.000 1.250 44 A HN 0.788 nan 8.150 nan 0.000 0.468 45 T N -1.349 113.154 114.554 -0.084 0.000 2.906 45 T HA 0.806 5.155 4.350 -0.002 0.000 0.295 45 T C -0.081 174.486 174.700 -0.222 0.000 1.075 45 T CA -0.153 61.873 62.100 -0.125 0.000 1.005 45 T CB 1.806 70.646 68.868 -0.047 0.000 1.136 45 T HN 1.531 nan 8.240 nan 0.000 0.498 46 G N 0.644 109.308 108.800 -0.227 0.000 2.524 46 G HA2 0.600 4.558 3.960 -0.002 0.000 0.310 46 G HA3 0.600 4.558 3.960 -0.002 0.000 0.310 46 G C -1.473 173.293 174.900 -0.223 0.000 1.279 46 G CA -0.620 44.323 45.100 -0.262 0.000 0.974 46 G HN 0.698 nan 8.290 nan 0.000 0.484 47 D N -0.153 120.119 120.400 -0.214 0.000 2.326 47 D HA 0.303 4.942 4.640 -0.002 0.000 0.251 47 D C 0.951 177.171 176.300 -0.135 0.000 1.023 47 D CA -0.622 53.282 54.000 -0.160 0.000 0.966 47 D CB 2.461 43.171 40.800 -0.150 0.000 1.156 47 D HN 0.312 nan 8.370 nan 0.000 0.494 48 K N 0.231 120.574 120.400 -0.095 0.000 2.305 48 K HA 0.028 4.346 4.320 -0.002 0.000 0.199 48 K C 1.393 177.955 176.600 -0.063 0.000 1.047 48 K CA 0.292 56.535 56.287 -0.073 0.000 0.976 48 K CB 0.069 32.542 32.500 -0.045 0.000 0.765 48 K HN 0.456 nan 8.250 nan 0.000 0.474 49 G N -0.322 108.438 108.800 -0.067 0.000 2.985 49 G HA2 0.068 4.027 3.960 -0.002 0.000 0.209 49 G HA3 0.068 4.027 3.960 -0.002 0.000 0.209 49 G C 0.744 175.607 174.900 -0.062 0.000 1.165 49 G CA 0.373 45.442 45.100 -0.052 0.000 0.776 49 G HN 0.388 nan 8.290 nan 0.000 0.541 50 G N -0.264 108.481 108.800 -0.092 0.000 2.160 50 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.251 50 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.251 50 G C 0.439 175.257 174.900 -0.136 0.000 1.008 50 G CA 0.191 45.236 45.100 -0.092 0.000 0.724 50 G HN 0.661 nan 8.290 nan 0.000 0.514 51 R N -1.161 119.219 120.500 -0.200 0.000 2.573 51 R HA 0.702 5.040 4.340 -0.002 0.000 0.272 51 R C -0.275 175.739 176.300 -0.476 0.000 1.009 51 R CA -0.733 55.180 56.100 -0.313 0.000 1.059 51 R CB 2.002 32.155 30.300 -0.246 0.000 1.112 51 R HN 0.082 nan 8.270 nan 0.000 0.517 52 V N 2.340 121.768 119.914 -0.810 0.000 2.604 52 V HA 0.406 4.525 4.120 -0.002 0.000 0.305 52 V C -0.772 174.816 176.094 -0.843 0.000 1.043 52 V CA -0.719 61.023 62.300 -0.929 0.000 0.888 52 V CB 2.160 33.102 31.823 -1.469 0.000 0.995 52 V HN 0.421 nan 8.190 nan 0.000 0.429 53 V N 6.078 125.659 119.914 -0.556 0.000 2.483 53 V HA 0.534 4.652 4.120 -0.002 0.000 0.297 53 V C -0.352 175.437 176.094 -0.509 0.000 1.027 53 V CA -0.404 61.576 62.300 -0.533 0.000 0.855 53 V CB 1.768 33.281 31.823 -0.516 0.000 0.995 53 V HN 0.656 nan 8.190 nan 0.000 0.424 54 I N 4.765 125.094 120.570 -0.402 0.000 2.377 54 I HA 0.549 4.718 4.170 -0.002 0.000 0.293 54 I C -0.932 175.025 176.117 -0.267 0.000 0.987 54 I CA -0.295 60.920 61.300 -0.141 0.000 1.185 54 I CB 1.576 39.693 38.000 0.196 0.000 1.341 54 I HN 0.394 nan 8.210 nan 0.000 0.455 55 F N 3.507 123.554 119.950 0.161 0.000 2.522 55 F HA 0.490 5.016 4.527 -0.002 0.000 0.324 55 F C 0.195 176.106 175.800 0.185 0.000 1.077 55 F CA -0.606 57.504 58.000 0.183 0.000 0.944 55 F CB 1.694 40.801 39.000 0.179 0.000 1.175 55 F HN 0.397 nan 8.300 nan 0.000 0.468 56 Q N 2.131 122.106 119.800 0.292 0.000 2.353 56 Q HA 0.303 4.641 4.340 -0.002 0.000 0.268 56 Q C -1.069 174.855 176.000 -0.125 0.000 1.045 56 Q CA -0.963 54.846 55.803 0.011 0.000 0.811 56 Q CB 2.010 30.624 28.738 -0.206 0.000 1.305 56 Q HN 0.725 nan 8.270 nan 0.000 0.447 57 Q N 2.753 122.276 119.800 -0.462 0.000 2.293 57 Q HA 0.057 4.396 4.340 -0.002 0.000 0.263 57 Q C -0.672 175.139 176.000 -0.316 0.000 1.002 57 Q CA -0.239 55.099 55.803 -0.773 0.000 0.910 57 Q CB 0.839 28.995 28.738 -0.970 0.000 1.185 57 Q HN 0.588 nan 8.270 nan 0.000 0.401 58 E N 3.313 123.383 120.200 -0.216 0.000 2.481 58 E HA -0.129 4.220 4.350 -0.002 0.000 0.263 58 E C -0.709 175.838 176.600 -0.088 0.000 0.992 58 E CA 0.457 56.800 56.400 -0.095 0.000 0.938 58 E CB 0.534 30.201 29.700 -0.055 0.000 0.933 58 E HN 0.582 nan 8.360 nan 0.000 0.453 66 H N 0.531 119.573 119.070 -0.046 0.000 4.326 66 H HA 0.442 4.997 4.556 -0.002 0.000 0.362 66 H C -0.235 175.063 175.328 -0.050 0.000 1.322 66 H CA 0.708 56.732 56.048 -0.040 0.000 0.973 66 H CB 0.013 29.758 29.762 -0.028 0.000 1.358 66 H HN 0.734 nan 8.280 nan 0.000 0.781 67 S N 0.629 116.212 115.700 -0.196 0.000 2.542 67 S HA 0.074 4.543 4.470 -0.002 0.000 0.287 67 S C 0.374 174.902 174.600 -0.120 0.000 1.315 67 S CA 0.708 58.792 58.200 -0.194 0.000 1.037 67 S CB 0.082 63.242 63.200 -0.066 0.000 0.822 67 S HN 0.453 nan 8.310 nan 0.000 0.513 68 R N 1.948 122.387 120.500 -0.102 0.000 2.517 68 R HA 0.173 4.512 4.340 -0.002 0.000 0.434 68 R C 0.514 176.800 176.300 -0.024 0.000 0.884 68 R CA 0.015 56.090 56.100 -0.042 0.000 1.090 68 R CB 0.200 30.476 30.300 -0.041 0.000 1.601 68 R HN 0.679 nan 8.270 nan 0.000 0.579 69 G N 0.855 109.616 108.800 -0.065 0.000 2.569 69 G HA2 0.141 4.100 3.960 -0.002 0.000 0.249 69 G HA3 0.141 4.100 3.960 -0.002 0.000 0.249 69 G C 0.271 175.142 174.900 -0.048 0.000 1.216 69 G CA -0.330 44.731 45.100 -0.065 0.000 0.845 69 G HN 0.018 nan 8.290 nan 0.000 0.568 70 E N -0.448 119.747 120.200 -0.008 0.000 2.418 70 E HA 0.024 4.372 4.350 -0.002 0.000 0.261 70 E C -1.018 175.598 176.600 0.027 0.000 1.070 70 E CA 0.529 56.960 56.400 0.052 0.000 0.931 70 E CB 0.732 30.458 29.700 0.043 0.000 0.954 70 E HN 0.394 nan 8.360 nan 0.000 0.439 71 Y N 1.298 121.588 120.300 -0.016 0.000 2.328 71 Y HA 0.217 4.765 4.550 -0.002 0.000 0.337 71 Y C 0.506 176.460 175.900 0.089 0.000 1.008 71 Y CA -0.422 57.700 58.100 0.036 0.000 1.129 71 Y CB 1.042 39.492 38.460 -0.017 0.000 1.185 71 Y HN 0.246 nan 8.280 nan 0.000 0.476 72 N N 1.386 120.267 118.700 0.302 0.000 2.335 72 N HA 0.368 5.106 4.740 -0.002 0.000 0.304 72 N C -0.976 174.791 175.510 0.429 0.000 1.135 72 N CA -0.745 52.501 53.050 0.328 0.000 0.817 72 N CB 2.336 40.932 38.487 0.180 0.000 1.294 72 N HN 0.228 nan 8.380 nan 0.000 0.497 73 V N 1.948 122.082 119.914 0.367 0.000 2.752 73 V HA -0.169 3.949 4.120 -0.002 0.000 0.306 73 V C 0.636 176.819 176.094 0.148 0.000 1.099 73 V CA 1.059 63.413 62.300 0.090 0.000 1.240 73 V CB -0.391 31.438 31.823 0.010 0.000 0.887 73 V HN 0.818 nan 8.190 nan 0.000 0.499 74 Y N 2.500 122.755 120.300 -0.075 0.000 2.572 74 Y HA 0.409 4.958 4.550 -0.002 0.000 0.274 74 Y C 0.945 176.833 175.900 -0.020 0.000 1.135 74 Y CA 0.722 58.818 58.100 -0.007 0.000 1.230 74 Y CB 0.984 39.471 38.460 0.046 0.000 1.293 74 Y HN 0.646 nan 8.280 nan 0.000 0.501 75 S N 0.017 115.751 115.700 0.056 0.000 2.548 75 S HA 0.643 5.111 4.470 -0.002 0.000 0.278 75 S C -1.396 173.168 174.600 -0.060 0.000 1.150 75 S CA -0.329 57.871 58.200 0.001 0.000 0.907 75 S CB 1.314 64.588 63.200 0.124 0.000 1.108 75 S HN 0.111 nan 8.310 nan 0.000 0.459 76 T N 4.119 118.644 114.554 -0.048 0.000 2.900 76 T HA 0.873 5.222 4.350 -0.002 0.000 0.295 76 T C -1.331 173.351 174.700 -0.030 0.000 1.044 76 T CA -0.528 61.470 62.100 -0.170 0.000 0.995 76 T CB 1.077 69.848 68.868 -0.162 0.000 1.072 76 T HN 0.899 nan 8.240 nan 0.000 0.473 77 F N -0.413 119.383 119.950 -0.255 0.000 2.725 77 F HA 0.601 5.127 4.527 -0.002 0.000 0.311 77 F C -1.155 174.449 175.800 -0.327 0.000 1.121 77 F CA -1.373 56.454 58.000 -0.288 0.000 0.978 77 F CB 1.401 40.167 39.000 -0.391 0.000 1.274 77 F HN 0.375 nan 8.300 nan 0.000 0.440 78 Q N 2.159 121.959 119.800 0.001 0.000 2.324 78 Q HA 0.350 4.688 4.340 -0.002 0.000 0.257 78 Q C 0.841 176.878 176.000 0.062 0.000 1.080 78 Q CA 0.776 56.568 55.803 -0.019 0.000 0.907 78 Q CB 1.399 30.165 28.738 0.047 0.000 1.274 78 Q HN 0.848 nan 8.270 nan 0.000 0.434 79 S N 3.822 119.503 115.700 -0.032 0.000 2.348 79 S HA 0.002 4.471 4.470 -0.002 0.000 0.219 79 S C -0.070 174.816 174.600 0.477 0.000 1.033 79 S CA 0.741 59.043 58.200 0.170 0.000 0.974 79 S CB -0.002 63.223 63.200 0.042 0.000 0.868 79 S HN 0.778 nan 8.310 nan 0.000 0.459 80 H N -0.333 118.792 119.070 0.091 0.000 2.834 80 H HA 0.807 5.362 4.556 -0.002 0.000 0.369 80 H C -0.872 174.483 175.328 0.044 0.000 1.174 80 H CA -0.752 55.349 56.048 0.089 0.000 1.165 80 H CB 1.555 31.345 29.762 0.046 0.000 1.820 80 H HN 0.277 nan 8.280 nan 0.000 0.558 81 E N 0.552 120.841 120.200 0.148 0.000 2.392 81 E HA 0.473 4.821 4.350 -0.002 0.000 0.269 81 E C -2.627 173.996 176.600 0.038 0.000 0.924 81 E CA -2.271 54.180 56.400 0.085 0.000 0.784 81 E CB 1.940 31.687 29.700 0.079 0.000 1.292 81 E HN 0.333 nan 8.360 nan 0.000 0.447 82 P HA 0.217 nan 4.420 nan 0.000 0.274 82 P C -1.201 175.916 177.300 -0.305 0.000 1.246 82 P CA -0.128 62.869 63.100 -0.172 0.000 0.795 82 P CB 0.581 32.207 31.700 -0.124 0.000 1.006 83 E N 0.136 119.942 120.200 -0.657 0.000 2.356 83 E HA 0.536 4.884 4.350 -0.002 0.000 0.275 83 E C -1.224 174.773 176.600 -1.004 0.000 0.904 83 E CA -0.449 55.624 56.400 -0.546 0.000 0.757 83 E CB 1.488 31.046 29.700 -0.237 0.000 1.232 83 E HN 0.253 nan 8.360 nan 0.000 0.442 84 F N 0.527 120.345 119.950 -0.220 0.000 2.577 84 F HA 0.318 4.844 4.527 -0.002 0.000 0.318 84 F C 0.048 175.589 175.800 -0.431 0.000 1.065 84 F CA -0.891 56.872 58.000 -0.394 0.000 0.929 84 F CB 1.528 40.081 39.000 -0.745 0.000 1.237 84 F HN 0.226 nan 8.300 nan 0.000 0.468 85 D N 1.145 121.445 120.400 -0.167 0.000 2.412 85 D HA 0.147 4.785 4.640 -0.002 0.000 0.276 85 D C 0.325 176.599 176.300 -0.042 0.000 1.196 85 D CA -0.233 53.705 54.000 -0.103 0.000 0.905 85 D CB 0.145 40.922 40.800 -0.040 0.000 1.081 85 D HN 0.383 nan 8.370 nan 0.000 0.502 86 Y N 1.289 121.662 120.300 0.122 0.000 2.102 86 Y HA -0.253 4.296 4.550 -0.002 0.000 0.280 86 Y C 2.142 178.075 175.900 0.054 0.000 1.178 86 Y CA 1.112 59.260 58.100 0.079 0.000 1.146 86 Y CB -0.477 38.011 38.460 0.045 0.000 0.968 86 Y HN 0.354 nan 8.280 nan 0.000 0.504 87 L N -0.122 121.215 121.223 0.191 0.000 2.083 87 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 87 L C 2.049 178.970 176.870 0.085 0.000 1.083 87 L CA 1.749 56.659 54.840 0.116 0.000 0.752 87 L CB -0.663 41.447 42.059 0.085 0.000 0.899 87 L HN 0.066 nan 8.230 nan 0.000 0.433 88 K N -0.718 119.724 120.400 0.071 0.000 2.487 88 K HA 0.117 4.436 4.320 -0.002 0.000 0.192 88 K C 0.496 177.136 176.600 0.066 0.000 1.027 88 K CA 0.331 56.650 56.287 0.052 0.000 1.054 88 K CB 0.152 32.670 32.500 0.030 0.000 0.824 88 K HN 0.145 nan 8.250 nan 0.000 0.510 89 S N 0.938 116.697 115.700 0.098 0.000 3.628 89 S HA -0.164 4.305 4.470 -0.002 0.000 0.373 89 S C -0.618 174.043 174.600 0.100 0.000 0.968 89 S CA 0.347 58.617 58.200 0.117 0.000 1.215 89 S CB -1.016 62.239 63.200 0.092 0.000 0.912 89 S HN 0.320 nan 8.310 nan 0.000 0.495 90 L N 1.505 122.780 121.223 0.086 0.000 2.356 90 L HA 0.723 5.062 4.340 -0.002 0.000 0.277 90 L C -0.335 176.555 176.870 0.034 0.000 0.996 90 L CA -0.320 54.553 54.840 0.054 0.000 0.822 90 L CB 1.677 43.746 42.059 0.017 0.000 1.256 90 L HN 0.323 nan 8.230 nan 0.000 0.413 91 E N 5.274 125.488 120.200 0.023 0.000 2.179 91 E HA 0.492 4.841 4.350 -0.002 0.000 0.275 91 E C -1.335 175.157 176.600 -0.178 0.000 0.945 91 E CA -0.613 55.699 56.400 -0.146 0.000 0.792 91 E CB 1.406 31.098 29.700 -0.012 0.000 1.125 91 E HN 0.714 nan 8.360 nan 0.000 0.397 92 I N 4.505 124.889 120.570 -0.309 0.000 2.337 92 I HA 0.139 4.307 4.170 -0.002 0.000 0.285 92 I C 0.072 176.085 176.117 -0.174 0.000 1.041 92 I CA -0.583 60.618 61.300 -0.165 0.000 1.199 92 I CB 0.989 38.907 38.000 -0.136 0.000 1.370 92 I HN 0.626 nan 8.210 nan 0.000 0.470 93 E N 5.515 125.657 120.200 -0.097 0.000 2.565 93 E HA -0.134 4.215 4.350 -0.002 0.000 0.268 93 E C 0.878 177.444 176.600 -0.058 0.000 1.000 93 E CA 0.287 56.641 56.400 -0.076 0.000 0.964 93 E CB 0.712 30.383 29.700 -0.050 0.000 0.955 93 E HN 0.581 nan 8.360 nan 0.000 0.459 94 E N 3.721 123.895 120.200 -0.044 0.000 2.479 94 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 94 E C 0.166 176.723 176.600 -0.071 0.000 1.049 94 E CA 0.125 56.520 56.400 -0.008 0.000 0.870 94 E CB 0.063 29.780 29.700 0.029 0.000 0.944 94 E HN 0.325 nan 8.360 nan 0.000 0.492 95 K N 1.951 122.298 120.400 -0.088 0.000 2.491 95 K HA -0.029 4.289 4.320 -0.002 0.000 0.279 95 K C -0.106 176.380 176.600 -0.190 0.000 1.026 95 K CA -0.287 55.926 56.287 -0.122 0.000 1.070 95 K CB 0.359 32.800 32.500 -0.097 0.000 0.887 95 K HN -0.044 nan 8.250 nan 0.000 0.481 96 I N 5.647 126.080 120.570 -0.229 0.000 2.483 96 I HA -0.067 4.101 4.170 -0.002 0.000 0.291 96 I C 0.970 176.946 176.117 -0.236 0.000 1.112 96 I CA 0.146 61.273 61.300 -0.288 0.000 1.350 96 I CB -0.211 37.617 38.000 -0.286 0.000 1.419 96 I HN 0.719 nan 8.210 nan 0.000 0.523 97 N N 5.158 123.732 118.700 -0.209 0.000 2.135 97 N HA -0.050 4.688 4.740 -0.002 0.000 0.186 97 N C 0.396 175.809 175.510 -0.163 0.000 1.027 97 N CA 1.316 54.269 53.050 -0.161 0.000 0.849 97 N CB 0.290 38.710 38.487 -0.112 0.000 1.002 97 N HN 0.468 nan 8.380 nan 0.000 0.425 98 K N -0.217 120.092 120.400 -0.153 0.000 2.536 98 K HA 0.488 4.806 4.320 -0.002 0.000 0.269 98 K C -0.970 175.546 176.600 -0.140 0.000 0.965 98 K CA -0.458 55.751 56.287 -0.129 0.000 0.860 98 K CB 2.539 34.994 32.500 -0.075 0.000 1.423 98 K HN -0.121 nan 8.250 nan 0.000 0.438 99 I N 1.857 122.349 120.570 -0.130 0.000 2.569 99 I HA 0.418 4.586 4.170 -0.002 0.000 0.290 99 I C -0.675 175.376 176.117 -0.110 0.000 1.088 99 I CA -0.867 60.335 61.300 -0.163 0.000 1.047 99 I CB 1.978 39.841 38.000 -0.228 0.000 1.237 99 I HN 0.156 nan 8.210 nan 0.000 0.421 100 R N 4.336 124.759 120.500 -0.129 0.000 2.574 100 R HA 0.368 4.707 4.340 -0.002 0.000 0.288 100 R C -1.800 174.487 176.300 -0.022 0.000 1.004 100 R CA -0.752 55.339 56.100 -0.016 0.000 0.895 100 R CB 2.100 32.400 30.300 -0.000 0.000 1.191 100 R HN 0.469 nan 8.270 nan 0.000 0.444 101 W N 2.954 124.266 121.300 0.020 0.000 2.381 101 W HA 0.447 5.106 4.660 -0.002 0.000 0.329 101 W C 0.460 177.090 176.519 0.186 0.000 1.157 101 W CA -0.365 57.030 57.345 0.084 0.000 1.240 101 W CB 0.724 30.210 29.460 0.044 0.000 1.199 101 W HN 0.201 nan 8.180 nan 0.000 0.579 102 L N 5.405 126.901 121.223 0.454 0.000 2.357 102 L HA 0.395 4.734 4.340 -0.002 0.000 0.273 102 L C -1.626 175.406 176.870 0.270 0.000 1.080 102 L CA -2.021 52.984 54.840 0.275 0.000 0.803 102 L CB 0.857 43.014 42.059 0.163 0.000 1.174 102 L HN 0.073 nan 8.230 nan 0.000 0.443 103 P HA -0.041 nan 4.420 nan 0.000 0.269 103 P C -0.924 176.324 177.300 -0.086 0.000 1.209 103 P CA -0.309 62.568 63.100 -0.373 0.000 0.776 103 P CB 0.551 31.801 31.700 -0.750 0.000 0.876 104 Q N 1.838 121.651 119.800 0.021 0.000 2.242 104 Q HA -0.065 4.274 4.340 -0.002 0.000 0.284 104 Q C 1.185 177.241 176.000 0.093 0.000 1.130 104 Q CA 0.472 56.343 55.803 0.114 0.000 0.940 104 Q CB 0.257 29.063 28.738 0.113 0.000 1.146 104 Q HN 0.329 nan 8.270 nan 0.000 0.388 105 K N 2.236 122.697 120.400 0.101 0.000 2.031 105 K HA -0.109 4.209 4.320 -0.002 0.000 0.205 105 K C 0.490 177.141 176.600 0.085 0.000 1.049 105 K CA 1.561 57.875 56.287 0.044 0.000 0.939 105 K CB 0.201 32.636 32.500 -0.108 0.000 0.717 105 K HN 0.665 nan 8.250 nan 0.000 0.438 106 N N -2.339 116.447 118.700 0.144 0.000 3.662 106 N HA 0.145 4.883 4.740 -0.002 0.000 0.343 106 N C 0.357 175.958 175.510 0.153 0.000 1.583 106 N CA -0.049 53.079 53.050 0.130 0.000 0.710 106 N CB -0.228 38.333 38.487 0.122 0.000 2.746 106 N HN -0.145 nan 8.380 nan 0.000 0.577 107 A N -0.589 122.310 122.820 0.132 0.000 2.019 107 A HA 0.427 4.746 4.320 -0.002 0.000 0.219 107 A C 1.196 178.868 177.584 0.147 0.000 1.164 107 A CA 1.383 53.491 52.037 0.118 0.000 0.644 107 A CB -1.327 17.723 19.000 0.084 0.000 0.805 107 A HN 0.858 nan 8.150 nan 0.000 0.449 108 A N -1.091 121.852 122.820 0.205 0.000 2.259 108 A HA 0.577 4.896 4.320 -0.002 0.000 0.278 108 A C 0.014 177.717 177.584 0.198 0.000 1.107 108 A CA -0.195 51.936 52.037 0.157 0.000 0.828 108 A CB 0.260 19.322 19.000 0.103 0.000 1.111 108 A HN 0.330 nan 8.150 nan 0.000 0.498 109 Q N -1.074 118.717 119.800 -0.015 0.000 2.345 109 Q HA 0.718 5.056 4.340 -0.002 0.000 0.268 109 Q C -1.918 173.948 176.000 -0.224 0.000 1.054 109 Q CA -0.045 55.856 55.803 0.163 0.000 0.835 109 Q CB 1.461 30.398 28.738 0.332 0.000 1.339 109 Q HN 0.510 nan 8.270 nan 0.000 0.447 110 F N 2.618 122.744 119.950 0.292 0.000 2.578 110 F HA 0.698 5.224 4.527 -0.002 0.000 0.311 110 F C -0.999 174.884 175.800 0.139 0.000 1.094 110 F CA -1.051 57.056 58.000 0.178 0.000 0.923 110 F CB 1.483 40.555 39.000 0.120 0.000 1.230 110 F HN 0.378 nan 8.300 nan 0.000 0.450 111 L N 0.929 122.217 121.223 0.107 0.000 2.465 111 L HA 0.769 5.107 4.340 -0.002 0.000 0.257 111 L C -1.941 174.926 176.870 -0.005 0.000 0.988 111 L CA -0.978 53.793 54.840 -0.115 0.000 0.827 111 L CB 1.761 43.405 42.059 -0.692 0.000 1.397 111 L HN 0.506 nan 8.230 nan 0.000 0.410 112 L N 2.061 123.232 121.223 -0.085 0.000 2.309 112 L HA 0.857 5.195 4.340 -0.002 0.000 0.282 112 L C -0.014 176.824 176.870 -0.054 0.000 1.036 112 L CA -0.354 54.437 54.840 -0.081 0.000 0.806 112 L CB 1.954 43.844 42.059 -0.282 0.000 1.220 112 L HN 1.001 nan 8.230 nan 0.000 0.429 113 S N 1.073 116.823 115.700 0.082 0.000 2.536 113 S HA 0.776 5.245 4.470 -0.002 0.000 0.287 113 S C -0.699 173.950 174.600 0.081 0.000 1.101 113 S CA -0.639 57.589 58.200 0.047 0.000 0.950 113 S CB 2.353 65.611 63.200 0.097 0.000 1.056 113 S HN 0.586 nan 8.310 nan 0.000 0.481 114 T N 1.402 115.908 114.554 -0.081 0.000 2.894 114 T HA 0.604 4.953 4.350 -0.002 0.000 0.309 114 T C -0.985 173.564 174.700 -0.252 0.000 1.208 114 T CA -0.621 61.425 62.100 -0.090 0.000 1.016 114 T CB 1.294 70.146 68.868 -0.027 0.000 1.192 114 T HN 0.938 nan 8.240 nan 0.000 0.491 115 N N 1.751 120.316 118.700 -0.224 0.000 3.178 115 N HA 0.371 5.110 4.740 -0.002 0.000 0.352 115 N C 0.277 175.760 175.510 -0.045 0.000 1.423 115 N CA -0.295 52.644 53.050 -0.185 0.000 0.698 115 N CB -0.248 38.132 38.487 -0.179 0.000 1.400 115 N HN 0.442 nan 8.380 nan 0.000 0.586 116 D N -1.006 119.403 120.400 0.015 0.000 2.312 116 D HA 0.046 4.684 4.640 -0.002 0.000 0.211 116 D C 0.546 176.883 176.300 0.062 0.000 0.964 116 D CA 0.995 55.050 54.000 0.092 0.000 0.877 116 D CB 0.271 41.238 40.800 0.278 0.000 0.924 116 D HN 0.385 nan 8.370 nan 0.000 0.515 117 K N -1.114 119.328 120.400 0.070 0.000 2.538 117 K HA 0.164 4.482 4.320 -0.002 0.000 0.215 117 K C -0.040 176.649 176.600 0.149 0.000 1.345 117 K CA 0.260 56.604 56.287 0.095 0.000 0.985 117 K CB 1.814 34.353 32.500 0.065 0.000 1.116 117 K HN -0.089 nan 8.250 nan 0.000 0.582 118 T N 1.894 116.549 114.554 0.168 0.000 2.928 118 T HA 0.523 4.871 4.350 -0.002 0.000 0.296 118 T C -0.585 174.274 174.700 0.265 0.000 1.000 118 T CA -0.528 61.689 62.100 0.196 0.000 0.989 118 T CB 1.741 70.696 68.868 0.146 0.000 1.005 118 T HN -0.166 nan 8.240 nan 0.000 0.442 119 I N 2.810 123.482 120.570 0.170 0.000 2.428 119 I HA 0.508 4.677 4.170 -0.002 0.000 0.296 119 I C 0.228 176.486 176.117 0.235 0.000 0.985 119 I CA -0.393 61.004 61.300 0.162 0.000 1.260 119 I CB 1.106 39.091 38.000 -0.024 0.000 1.389 119 I HN 0.362 nan 8.210 nan 0.000 0.484 120 K N 4.740 125.285 120.400 0.242 0.000 2.468 120 K HA 0.570 4.889 4.320 -0.002 0.000 0.252 120 K C -1.590 175.082 176.600 0.120 0.000 0.932 120 K CA -0.945 55.413 56.287 0.119 0.000 0.794 120 K CB 2.464 35.006 32.500 0.071 0.000 1.241 120 K HN 0.296 nan 8.250 nan 0.000 0.428 121 L N 3.208 124.432 121.223 0.002 0.000 2.257 121 L HA 0.464 4.802 4.340 -0.002 0.000 0.290 121 L C -1.669 175.104 176.870 -0.162 0.000 1.044 121 L CA -0.140 54.732 54.840 0.053 0.000 0.810 121 L CB 0.116 42.282 42.059 0.178 0.000 1.193 121 L HN 0.527 nan 8.230 nan 0.000 0.425 122 W N 5.034 126.316 121.300 -0.029 0.000 2.551 122 W HA 0.541 5.199 4.660 -0.003 0.000 0.330 122 W C -0.116 176.257 176.519 -0.243 0.000 1.063 122 W CA -0.531 56.706 57.345 -0.180 0.000 1.222 122 W CB 1.318 30.600 29.460 -0.298 0.000 1.349 122 W HN 0.400 nan 8.180 nan 0.000 0.536 123 K N 4.096 124.405 120.400 -0.151 0.000 2.307 123 K HA 0.432 4.751 4.320 -0.002 0.000 0.263 123 K C -1.105 175.292 176.600 -0.337 0.000 0.973 123 K CA -0.516 55.465 56.287 -0.509 0.000 0.846 123 K CB 0.611 32.867 32.500 -0.407 0.000 1.100 123 K HN 0.341 nan 8.250 nan 0.000 0.438 124 I N 3.903 124.275 120.570 -0.330 0.000 2.330 124 I HA 0.211 4.380 4.170 -0.002 0.000 0.289 124 I C 0.029 176.096 176.117 -0.083 0.000 1.001 124 I CA -0.471 60.769 61.300 -0.102 0.000 1.193 124 I CB 0.597 38.664 38.000 0.112 0.000 1.345 124 I HN 0.641 nan 8.210 nan 0.000 0.461 125 S N 4.818 120.478 115.700 -0.067 0.000 2.570 125 S HA 0.661 5.130 4.470 -0.002 0.000 0.286 125 S C -0.703 173.881 174.600 -0.027 0.000 1.099 125 S CA -0.892 57.290 58.200 -0.030 0.000 0.913 125 S CB 2.737 65.909 63.200 -0.046 0.000 1.085 125 S HN 0.539 nan 8.310 nan 0.000 0.480 126 E N 0.556 120.757 120.200 0.002 0.000 2.214 126 E HA 0.490 4.838 4.350 -0.002 0.000 0.274 126 E C -0.629 175.954 176.600 -0.028 0.000 0.977 126 E CA -0.669 55.720 56.400 -0.019 0.000 0.827 126 E CB 1.479 31.198 29.700 0.031 0.000 1.130 126 E HN 0.501 nan 8.360 nan 0.000 0.394 127 R N 2.251 122.726 120.500 -0.041 0.000 2.502 127 R HA 0.084 4.423 4.340 -0.002 0.000 0.298 127 R C -1.125 175.154 176.300 -0.036 0.000 1.018 127 R CA -0.302 55.772 56.100 -0.044 0.000 0.899 127 R CB 0.623 30.897 30.300 -0.044 0.000 1.181 127 R HN 0.564 nan 8.270 nan 0.000 0.444 128 D N 4.595 124.974 120.400 -0.036 0.000 2.643 128 D HA 0.101 4.740 4.640 -0.002 0.000 0.244 128 D C -0.480 175.809 176.300 -0.017 0.000 1.257 128 D CA -0.251 53.736 54.000 -0.020 0.000 0.831 128 D CB 0.310 41.103 40.800 -0.011 0.000 1.043 128 D HN 0.563 nan 8.370 nan 0.000 0.488 129 K N -0.612 119.773 120.400 -0.024 0.000 2.597 129 K HA 0.566 4.884 4.320 -0.002 0.000 0.282 129 K C -1.344 175.293 176.600 0.061 0.000 0.975 129 K CA -0.959 55.332 56.287 0.008 0.000 0.867 129 K CB 2.104 34.583 32.500 -0.036 0.000 1.465 129 K HN 0.080 nan 8.250 nan 0.000 0.417 130 R N -0.211 120.393 120.500 0.174 0.000 2.781 130 R HA 0.597 4.935 4.340 -0.002 0.000 0.269 130 R C -3.036 173.458 176.300 0.323 0.000 1.025 130 R CA -2.018 54.228 56.100 0.243 0.000 0.914 130 R CB 1.930 32.299 30.300 0.115 0.000 1.236 130 R HN 0.414 nan 8.270 nan 0.000 0.465 131 P HA 0.187 nan 4.420 nan 0.000 0.284 131 P C -1.305 175.901 177.300 -0.156 0.000 1.253 131 P CA -0.151 62.839 63.100 -0.184 0.000 0.800 131 P CB 1.478 33.010 31.700 -0.279 0.000 0.961 132 E N 1.173 121.253 120.200 -0.201 0.000 2.278 132 E HA 0.539 4.888 4.350 -0.002 0.000 0.272 132 E C -1.140 175.359 176.600 -0.169 0.000 0.890 132 E CA -0.796 55.521 56.400 -0.138 0.000 0.770 132 E CB 1.146 30.813 29.700 -0.055 0.000 1.212 132 E HN 0.750 nan 8.360 nan 0.000 0.415 133 G N 3.556 112.257 108.800 -0.165 0.000 2.673 133 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.566 133 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.566 133 G C -1.656 173.144 174.900 -0.166 0.000 1.170 133 G CA -0.900 44.128 45.100 -0.120 0.000 1.242 133 G HN 0.298 nan 8.290 nan 0.000 0.568 134 Y N 1.727 122.006 120.300 -0.035 0.000 2.352 134 Y HA 0.430 4.980 4.550 -0.001 0.000 0.326 134 Y C 1.644 177.529 175.900 -0.026 0.000 1.166 134 Y CA -0.672 57.409 58.100 -0.031 0.000 1.182 134 Y CB 1.315 39.762 38.460 -0.023 0.000 1.216 134 Y HN 0.439 nan 8.280 nan 0.000 0.474 135 N N 1.285 120.077 118.700 0.153 0.000 2.109 135 N HA -0.083 4.655 4.740 -0.002 0.000 0.188 135 N C 0.717 176.271 175.510 0.073 0.000 1.034 135 N CA 1.262 54.358 53.050 0.078 0.000 0.846 135 N CB 0.055 38.573 38.487 0.053 0.000 1.010 135 N HN 0.432 nan 8.380 nan 0.000 0.425 136 L N 2.169 123.440 121.223 0.081 0.000 2.688 136 L HA 0.148 4.487 4.340 -0.002 0.000 0.234 136 L C 1.124 177.990 176.870 -0.007 0.000 1.192 136 L CA 0.005 54.861 54.840 0.027 0.000 0.984 136 L CB -1.447 40.617 42.059 0.008 0.000 1.232 136 L HN 0.094 nan 8.230 nan 0.000 0.465 147 T N 0.211 114.764 114.554 -0.003 0.000 3.866 147 T HA -0.185 4.164 4.350 -0.002 0.000 0.344 147 T C 0.970 175.670 174.700 0.000 0.000 0.760 147 T CA 1.853 63.952 62.100 -0.001 0.000 1.852 147 T CB -2.071 66.796 68.868 -0.002 0.000 1.891 147 T HN 1.040 nan 8.240 nan 0.000 0.783 148 T N 1.321 115.875 114.554 0.001 0.000 3.418 148 T HA 0.267 4.616 4.350 -0.002 0.000 0.239 148 T C 1.008 175.709 174.700 0.003 0.000 0.905 148 T CA -0.269 61.832 62.100 0.001 0.000 0.929 148 T CB -0.128 68.741 68.868 0.001 0.000 1.121 148 T HN 0.368 nan 8.240 nan 0.000 0.608 149 V N 3.048 122.964 119.914 0.003 0.000 2.220 149 V HA -0.025 4.093 4.120 -0.002 0.000 0.236 149 V C 1.700 177.796 176.094 0.003 0.000 1.314 149 V CA 0.548 62.850 62.300 0.004 0.000 1.349 149 V CB -1.422 30.403 31.823 0.004 0.000 1.428 149 V HN 0.647 nan 8.190 nan 0.000 0.495 150 T N 1.803 116.359 114.554 0.003 0.000 2.668 150 T HA -0.033 4.316 4.350 -0.002 0.000 0.258 150 T C 0.896 175.596 174.700 0.001 0.000 1.051 150 T CA 1.299 63.400 62.100 0.002 0.000 1.155 150 T CB 0.083 68.952 68.868 0.002 0.000 0.864 150 T HN 0.627 nan 8.240 nan 0.000 0.413 151 T N 0.835 115.389 114.554 0.001 0.000 2.901 151 T HA 0.651 4.999 4.350 -0.002 0.000 0.293 151 T C -0.860 173.840 174.700 -0.000 0.000 1.084 151 T CA -0.741 61.359 62.100 -0.000 0.000 1.008 151 T CB 1.777 70.644 68.868 -0.001 0.000 1.170 151 T HN 0.051 nan 8.240 nan 0.000 0.509 152 L N 1.630 122.852 121.223 -0.002 0.000 2.343 152 L HA 0.781 5.120 4.340 -0.002 0.000 0.275 152 L C 0.042 176.906 176.870 -0.010 0.000 1.056 152 L CA -0.789 54.049 54.840 -0.004 0.000 0.804 152 L CB 1.166 43.222 42.059 -0.005 0.000 1.203 152 L HN 0.384 nan 8.230 nan 0.000 0.440 153 R N 1.175 121.666 120.500 -0.014 0.000 2.795 153 R HA 0.695 5.033 4.340 -0.002 0.000 0.275 153 R C -1.655 174.619 176.300 -0.043 0.000 0.981 153 R CA -0.587 55.498 56.100 -0.025 0.000 0.917 153 R CB 2.180 32.467 30.300 -0.023 0.000 1.202 153 R HN 0.297 nan 8.270 nan 0.000 0.469 154 V N 4.834 124.713 119.914 -0.059 0.000 2.513 154 V HA 0.547 4.666 4.120 -0.002 0.000 0.299 154 V C -1.870 174.146 176.094 -0.129 0.000 1.035 154 V CA -1.647 60.600 62.300 -0.089 0.000 0.889 154 V CB 1.751 33.529 31.823 -0.075 0.000 0.988 154 V HN 0.836 nan 8.190 nan 0.000 0.440 155 P HA 0.263 nan 4.420 nan 0.000 0.271 155 P C -0.837 176.275 177.300 -0.313 0.000 1.218 155 P CA 0.036 62.978 63.100 -0.264 0.000 0.780 155 P CB 1.153 32.639 31.700 -0.358 0.000 0.901 156 V N 2.460 122.215 119.914 -0.265 0.000 2.850 156 V HA 0.372 4.490 4.120 -0.002 0.000 0.315 156 V C 0.080 176.017 176.094 -0.262 0.000 1.064 156 V CA -0.597 61.570 62.300 -0.223 0.000 0.979 156 V CB 1.037 32.810 31.823 -0.083 0.000 1.039 156 V HN 0.323 nan 8.190 nan 0.000 0.452 157 F N 2.191 122.125 119.950 -0.028 0.000 2.410 157 F HA 0.599 5.124 4.527 -0.002 0.000 0.349 157 F C 0.660 176.451 175.800 -0.016 0.000 1.117 157 F CA -0.302 57.684 58.000 -0.024 0.000 1.104 157 F CB 0.952 39.941 39.000 -0.018 0.000 1.122 157 F HN 0.224 nan 8.300 nan 0.000 0.483 158 R N 4.162 124.775 120.500 0.189 0.000 2.637 158 R HA 0.412 4.751 4.340 -0.002 0.000 0.291 158 R C -2.604 173.749 176.300 0.088 0.000 0.963 158 R CA -2.032 54.130 56.100 0.102 0.000 0.901 158 R CB 1.899 32.235 30.300 0.059 0.000 1.160 158 R HN 0.294 nan 8.270 nan 0.000 0.457 159 P HA -0.040 nan 4.420 nan 0.000 0.263 159 P C -0.781 176.540 177.300 0.035 0.000 1.195 159 P CA 0.489 63.612 63.100 0.038 0.000 0.762 159 P CB 0.753 32.470 31.700 0.029 0.000 0.799 160 M N 2.364 121.981 119.600 0.028 0.000 2.761 160 M HA 0.372 4.851 4.480 -0.002 0.000 0.305 160 M C -0.927 175.381 176.300 0.014 0.000 1.235 160 M CA -0.769 54.546 55.300 0.024 0.000 0.850 160 M CB 2.016 34.634 32.600 0.029 0.000 1.744 160 M HN 0.037 nan 8.290 nan 0.000 0.480 161 D N 3.058 123.465 120.400 0.012 0.000 2.383 161 D HA 0.218 4.857 4.640 -0.002 0.000 0.252 161 D C -0.278 176.021 176.300 -0.002 0.000 1.166 161 D CA 0.020 54.023 54.000 0.006 0.000 0.879 161 D CB 0.671 41.475 40.800 0.007 0.000 1.164 161 D HN 0.644 nan 8.370 nan 0.000 0.462 162 L N 2.962 124.183 121.223 -0.004 0.000 2.667 162 L HA -0.090 4.249 4.340 -0.002 0.000 0.296 162 L C -0.095 176.754 176.870 -0.036 0.000 1.252 162 L CA 0.807 55.638 54.840 -0.016 0.000 0.891 162 L CB 0.099 42.154 42.059 -0.007 0.000 1.141 162 L HN 0.388 nan 8.230 nan 0.000 0.501 163 M N 5.082 124.651 119.600 -0.052 0.000 2.446 163 M HA 0.510 4.988 4.480 -0.002 0.000 0.294 163 M C -1.787 174.445 176.300 -0.114 0.000 1.158 163 M CA -0.757 54.499 55.300 -0.073 0.000 0.899 163 M CB 2.009 34.581 32.600 -0.045 0.000 1.687 163 M HN 0.318 nan 8.290 nan 0.000 0.455 164 V N 3.664 123.476 119.914 -0.170 0.000 2.417 164 V HA 0.513 4.631 4.120 -0.002 0.000 0.291 164 V C -0.686 175.321 176.094 -0.144 0.000 1.024 164 V CA -0.593 61.568 62.300 -0.231 0.000 0.861 164 V CB 1.670 33.190 31.823 -0.505 0.000 0.985 164 V HN 0.850 nan 8.190 nan 0.000 0.436 165 E N 2.929 123.067 120.200 -0.104 0.000 2.212 165 E HA 0.802 5.151 4.350 -0.002 0.000 0.268 165 E C -0.657 175.894 176.600 -0.082 0.000 0.902 165 E CA -0.849 55.508 56.400 -0.071 0.000 0.779 165 E CB 2.665 32.334 29.700 -0.052 0.000 1.172 165 E HN 0.764 nan 8.360 nan 0.000 0.409 166 A N 1.681 124.448 122.820 -0.088 0.000 2.342 166 A HA 0.633 4.952 4.320 -0.002 0.000 0.323 166 A C -0.703 176.847 177.584 -0.057 0.000 1.125 166 A CA -0.593 51.339 52.037 -0.176 0.000 0.785 166 A CB 1.750 20.451 19.000 -0.499 0.000 1.221 166 A HN 0.381 nan 8.150 nan 0.000 0.463 167 S N 2.448 118.125 115.700 -0.038 0.000 2.541 167 S HA 0.813 5.282 4.470 -0.002 0.000 0.280 167 S C -3.227 171.109 174.600 -0.439 0.000 1.112 167 S CA -1.452 56.680 58.200 -0.112 0.000 0.925 167 S CB 2.064 65.190 63.200 -0.124 0.000 1.067 167 S HN 0.509 nan 8.310 nan 0.000 0.479 168 P HA 0.446 nan 4.420 nan 0.000 0.293 168 P C -0.467 176.458 177.300 -0.624 0.000 1.300 168 P CA -0.528 61.752 63.100 -1.366 0.000 0.792 168 P CB 0.785 31.562 31.700 -1.539 0.000 0.925 169 R N 1.880 122.100 120.500 -0.466 0.000 2.437 169 R HA 0.282 4.620 4.340 -0.002 0.000 0.257 169 R C 0.270 176.434 176.300 -0.228 0.000 0.927 169 R CA -0.211 55.748 56.100 -0.235 0.000 1.078 169 R CB 0.524 30.789 30.300 -0.059 0.000 1.161 169 R HN 0.375 nan 8.270 nan 0.000 0.529 170 R N 0.702 121.011 120.500 -0.318 0.000 2.678 170 R HA 0.364 4.702 4.340 -0.002 0.000 0.267 170 R C -1.896 174.089 176.300 -0.524 0.000 1.173 170 R CA -0.093 55.765 56.100 -0.403 0.000 1.061 170 R CB 0.909 31.027 30.300 -0.304 0.000 1.262 170 R HN -0.015 nan 8.270 nan 0.000 0.427 171 I N 5.468 125.693 120.570 -0.574 0.000 2.382 171 I HA 0.372 4.540 4.170 -0.002 0.000 0.285 171 I C -0.650 175.174 176.117 -0.489 0.000 1.007 171 I CA -0.634 60.413 61.300 -0.422 0.000 1.142 171 I CB 1.081 38.920 38.000 -0.268 0.000 1.289 171 I HN 0.500 nan 8.210 nan 0.000 0.453 172 F N 5.853 125.688 119.950 -0.192 0.000 2.406 172 F HA 0.574 5.100 4.527 -0.002 0.000 0.358 172 F C 0.808 176.516 175.800 -0.154 0.000 1.161 172 F CA -0.357 57.441 58.000 -0.338 0.000 1.185 172 F CB 0.442 38.801 39.000 -1.068 0.000 1.421 172 F HN 0.421 nan 8.300 nan 0.000 0.576 173 A N 1.950 124.857 122.820 0.145 0.000 2.309 173 A HA 0.561 4.879 4.320 -0.002 0.000 0.317 173 A C 0.863 178.595 177.584 0.246 0.000 1.134 173 A CA -0.789 51.351 52.037 0.171 0.000 0.866 173 A CB 0.596 19.640 19.000 0.073 0.000 1.329 173 A HN 0.688 nan 8.150 nan 0.000 0.477 174 N N -1.575 117.228 118.700 0.171 0.000 2.690 174 N HA -0.257 4.482 4.740 -0.002 0.000 0.249 174 N C 0.843 176.422 175.510 0.114 0.000 1.125 174 N CA 1.266 54.389 53.050 0.120 0.000 0.794 174 N CB -1.216 37.315 38.487 0.074 0.000 1.152 174 N HN 1.003 nan 8.380 nan 0.000 0.571 175 A N -0.271 122.672 122.820 0.205 0.000 2.218 175 A HA 0.032 4.350 4.320 -0.002 0.000 0.209 175 A C 0.380 177.811 177.584 -0.256 0.000 1.168 175 A CA 0.569 52.608 52.037 0.003 0.000 0.804 175 A CB 0.184 19.255 19.000 0.119 0.000 0.834 175 A HN 0.389 nan 8.150 nan 0.000 0.482 176 H N -1.064 118.054 119.070 0.080 0.000 2.658 176 H HA 0.230 4.785 4.556 -0.002 0.000 0.337 176 H C 0.260 175.519 175.328 -0.113 0.000 1.009 176 H CA -0.079 55.975 56.048 0.010 0.000 1.231 176 H CB 1.689 31.491 29.762 0.067 0.000 1.508 176 H HN 0.123 nan 8.280 nan 0.000 0.517 177 T N 2.668 117.137 114.554 -0.142 0.000 2.985 177 T HA -0.014 4.334 4.350 -0.002 0.000 0.266 177 T C 0.258 174.529 174.700 -0.715 0.000 1.076 177 T CA 1.287 63.089 62.100 -0.497 0.000 1.135 177 T CB 0.095 68.468 68.868 -0.826 0.000 0.890 177 T HN 0.363 nan 8.240 nan 0.000 0.480 178 Y N -0.336 119.952 120.300 -0.019 0.000 2.782 178 Y HA 0.433 4.982 4.550 -0.002 0.000 0.329 178 Y C 0.689 176.469 175.900 -0.200 0.000 1.192 178 Y CA -1.732 56.290 58.100 -0.130 0.000 1.216 178 Y CB 0.371 38.812 38.460 -0.033 0.000 1.447 178 Y HN -0.000 nan 8.280 nan 0.000 0.616 179 H N 1.509 120.691 119.070 0.187 0.000 2.723 179 H HA 0.272 4.827 4.556 -0.002 0.000 0.294 179 H C -0.256 175.067 175.328 -0.008 0.000 1.079 179 H CA -0.118 55.965 56.048 0.058 0.000 1.411 179 H CB 0.264 30.050 29.762 0.039 0.000 1.439 179 H HN 0.375 nan 8.280 nan 0.000 0.474 180 I N 3.364 123.936 120.570 0.003 0.000 2.710 180 I HA -0.196 3.973 4.170 -0.002 0.000 0.286 180 I C 1.072 177.169 176.117 -0.033 0.000 1.181 180 I CA 0.582 61.802 61.300 -0.133 0.000 1.430 180 I CB 0.396 38.273 38.000 -0.205 0.000 1.367 180 I HN 0.695 nan 8.210 nan 0.000 0.577 181 N N 1.810 120.490 118.700 -0.033 0.000 2.145 181 N HA 0.104 4.843 4.740 -0.002 0.000 0.219 181 N C -0.584 174.922 175.510 -0.006 0.000 1.266 181 N CA -0.338 52.708 53.050 -0.006 0.000 0.902 181 N CB 0.876 39.375 38.487 0.020 0.000 1.078 181 N HN 0.395 nan 8.380 nan 0.000 0.513 182 S N 0.200 115.891 115.700 -0.015 0.000 2.556 182 S HA 0.707 5.175 4.470 -0.002 0.000 0.271 182 S C -1.230 173.381 174.600 0.019 0.000 1.135 182 S CA -0.963 57.240 58.200 0.006 0.000 0.858 182 S CB 1.705 64.916 63.200 0.018 0.000 1.114 182 S HN 0.338 nan 8.310 nan 0.000 0.468 183 I N -1.006 119.589 120.570 0.042 0.000 2.644 183 I HA 0.860 5.028 4.170 -0.002 0.000 0.291 183 I C -1.018 175.164 176.117 0.108 0.000 1.180 183 I CA -0.472 60.881 61.300 0.089 0.000 1.040 183 I CB 2.046 40.047 38.000 0.001 0.000 1.255 183 I HN 0.524 nan 8.210 nan 0.000 0.422 184 S N 6.651 122.473 115.700 0.204 0.000 2.614 184 S HA 0.633 5.102 4.470 -0.002 0.000 0.275 184 S C -0.654 174.197 174.600 0.418 0.000 1.161 184 S CA -0.771 57.584 58.200 0.257 0.000 0.969 184 S CB 1.477 64.821 63.200 0.240 0.000 1.059 184 S HN 0.791 nan 8.310 nan 0.000 0.482 185 I N 3.002 123.763 120.570 0.317 0.000 2.472 185 I HA 0.520 4.689 4.170 -0.002 0.000 0.290 185 I C 0.421 176.693 176.117 0.259 0.000 1.016 185 I CA -0.628 60.847 61.300 0.292 0.000 1.348 185 I CB 0.843 38.932 38.000 0.148 0.000 1.417 185 I HN 0.559 nan 8.210 nan 0.000 0.521 186 N N 3.458 122.187 118.700 0.048 0.000 2.424 186 N HA 0.034 4.773 4.740 -0.002 0.000 0.257 186 N C 0.927 176.405 175.510 -0.053 0.000 1.250 186 N CA 0.356 53.213 53.050 -0.321 0.000 0.946 186 N CB 1.513 39.638 38.487 -0.604 0.000 1.175 186 N HN 0.850 nan 8.380 nan 0.000 0.477 187 S N 0.105 115.781 115.700 -0.041 0.000 2.603 187 S HA -0.089 4.380 4.470 -0.002 0.000 0.220 187 S C 0.894 175.588 174.600 0.157 0.000 0.967 187 S CA 0.446 58.710 58.200 0.106 0.000 0.920 187 S CB -0.158 63.092 63.200 0.083 0.000 0.773 187 S HN 0.720 nan 8.310 nan 0.000 0.529 188 D N -0.044 120.394 120.400 0.063 0.000 2.347 188 D HA -0.169 4.470 4.640 -0.002 0.000 0.215 188 D C -0.012 176.414 176.300 0.211 0.000 0.976 188 D CA 0.094 54.132 54.000 0.064 0.000 0.884 188 D CB -0.884 39.907 40.800 -0.016 0.000 0.915 188 D HN 0.352 nan 8.370 nan 0.000 0.526 189 Y N -0.476 119.809 120.300 -0.025 0.000 3.689 189 Y HA -0.235 4.314 4.550 -0.002 0.000 0.221 189 Y C 1.148 177.059 175.900 0.017 0.000 1.247 189 Y CA 0.679 58.777 58.100 -0.003 0.000 1.671 189 Y CB -2.160 36.294 38.460 -0.011 0.000 1.521 189 Y HN 0.406 nan 8.280 nan 0.000 0.632 190 E N -1.610 118.676 120.200 0.144 0.000 2.629 190 E HA 0.070 4.419 4.350 -0.002 0.000 0.196 190 E C 0.706 177.341 176.600 0.058 0.000 0.977 190 E CA 0.867 57.346 56.400 0.131 0.000 1.663 190 E CB 0.587 30.373 29.700 0.143 0.000 2.258 190 E HN 0.322 nan 8.360 nan 0.000 1.079 191 T N -1.518 113.021 114.554 -0.024 0.000 2.883 191 T HA 0.656 5.005 4.350 -0.002 0.000 0.284 191 T C -0.686 174.108 174.700 0.157 0.000 1.041 191 T CA -0.587 61.471 62.100 -0.071 0.000 1.007 191 T CB 1.697 70.411 68.868 -0.257 0.000 1.220 191 T HN 0.221 nan 8.240 nan 0.000 0.552 192 Y N -0.330 120.026 120.300 0.093 0.000 2.662 192 Y HA 0.623 5.171 4.550 -0.002 0.000 0.334 192 Y C -2.227 173.866 175.900 0.323 0.000 1.185 192 Y CA -1.920 56.318 58.100 0.230 0.000 1.074 192 Y CB 0.328 38.835 38.460 0.078 0.000 1.330 192 Y HN 0.836 nan 8.280 nan 0.000 0.458 193 L N 0.936 122.401 121.223 0.404 0.000 2.298 193 L HA 1.033 5.372 4.340 -0.002 0.000 0.268 193 L C -0.409 176.600 176.870 0.232 0.000 1.010 193 L CA -0.926 53.969 54.840 0.092 0.000 0.812 193 L CB 1.897 43.767 42.059 -0.314 0.000 1.331 193 L HN 0.960 nan 8.230 nan 0.000 0.450 194 S N -0.853 114.962 115.700 0.192 0.000 2.546 194 S HA 0.952 5.421 4.470 -0.002 0.000 0.272 194 S C -0.856 173.824 174.600 0.134 0.000 1.140 194 S CA -0.132 58.204 58.200 0.228 0.000 0.920 194 S CB 1.344 64.819 63.200 0.459 0.000 1.083 194 S HN 1.372 nan 8.310 nan 0.000 0.476 195 A N 2.322 125.139 122.820 -0.004 0.000 2.386 195 A HA 0.810 5.129 4.320 -0.002 0.000 0.311 195 A C -0.713 176.835 177.584 -0.061 0.000 1.068 195 A CA -0.701 51.330 52.037 -0.011 0.000 0.743 195 A CB 1.054 20.031 19.000 -0.038 0.000 1.258 195 A HN 0.795 nan 8.150 nan 0.000 0.429 196 D N 0.565 120.984 120.400 0.032 0.000 2.496 196 D HA 0.241 4.879 4.640 -0.002 0.000 0.283 196 D C 0.096 176.435 176.300 0.065 0.000 1.214 196 D CA -0.106 53.948 54.000 0.091 0.000 1.089 196 D CB 0.448 41.426 40.800 0.297 0.000 1.141 196 D HN 0.537 nan 8.370 nan 0.000 0.580 197 D N -0.884 119.553 120.400 0.061 0.000 2.234 197 D HA 0.045 4.683 4.640 -0.002 0.000 0.205 197 D C 1.114 177.358 176.300 -0.095 0.000 0.962 197 D CA 0.833 54.811 54.000 -0.037 0.000 0.855 197 D CB 0.308 41.035 40.800 -0.123 0.000 0.951 197 D HN 0.104 nan 8.370 nan 0.000 0.500 198 L N -1.376 119.785 121.223 -0.105 0.000 3.217 198 L HA 0.385 4.723 4.340 -0.002 0.000 0.288 198 L C 0.024 176.889 176.870 -0.009 0.000 1.202 198 L CA -0.240 54.544 54.840 -0.093 0.000 1.027 198 L CB 0.688 42.610 42.059 -0.229 0.000 1.427 198 L HN -0.255 nan 8.230 nan 0.000 0.600 199 R N 0.398 120.931 120.500 0.056 0.000 2.725 199 R HA 0.727 5.065 4.340 -0.002 0.000 0.277 199 R C -1.206 175.096 176.300 0.003 0.000 0.987 199 R CA -0.388 55.723 56.100 0.019 0.000 0.901 199 R CB 2.814 33.158 30.300 0.074 0.000 1.207 199 R HN -0.064 nan 8.270 nan 0.000 0.463 200 I N 1.917 122.415 120.570 -0.120 0.000 2.466 200 I HA 0.423 4.592 4.170 -0.002 0.000 0.289 200 I C -0.785 175.201 176.117 -0.218 0.000 1.026 200 I CA -1.020 60.188 61.300 -0.153 0.000 1.078 200 I CB 1.982 39.786 38.000 -0.326 0.000 1.249 200 I HN 0.445 nan 8.210 nan 0.000 0.429 201 N N 5.022 123.636 118.700 -0.144 0.000 2.335 201 N HA 0.599 5.338 4.740 -0.002 0.000 0.304 201 N C -1.312 174.013 175.510 -0.308 0.000 1.135 201 N CA -0.636 52.222 53.050 -0.320 0.000 0.817 201 N CB 2.964 41.185 38.487 -0.443 0.000 1.294 201 N HN 0.345 nan 8.380 nan 0.000 0.497 202 L N 1.189 122.178 121.223 -0.390 0.000 2.322 202 L HA 0.617 4.956 4.340 -0.002 0.000 0.281 202 L C -1.602 175.025 176.870 -0.405 0.000 1.014 202 L CA -0.444 54.250 54.840 -0.244 0.000 0.815 202 L CB 0.799 42.833 42.059 -0.042 0.000 1.247 202 L HN 0.491 nan 8.230 nan 0.000 0.421 203 W N 2.910 123.943 121.300 -0.445 0.000 2.820 203 W HA 0.529 5.188 4.660 -0.002 0.000 0.350 203 W C -0.349 175.978 176.519 -0.320 0.000 1.116 203 W CA -0.455 56.635 57.345 -0.425 0.000 1.146 203 W CB 0.935 29.849 29.460 -0.910 0.000 1.433 203 W HN 0.343 nan 8.180 nan 0.000 0.561 204 H N 2.431 121.651 119.070 0.250 0.000 2.481 204 H HA 0.272 4.827 4.556 -0.002 0.000 0.333 204 H C 1.111 176.662 175.328 0.373 0.000 1.066 204 H CA -0.308 55.883 56.048 0.237 0.000 1.209 204 H CB 1.688 31.560 29.762 0.184 0.000 1.445 204 H HN 0.334 nan 8.280 nan 0.000 0.488 205 L N 1.771 123.240 121.223 0.411 0.000 2.351 205 L HA -0.160 4.179 4.340 -0.002 0.000 0.220 205 L C 1.029 178.186 176.870 0.479 0.000 1.127 205 L CA 1.533 56.647 54.840 0.458 0.000 0.786 205 L CB -0.038 42.185 42.059 0.273 0.000 0.914 205 L HN 0.552 nan 8.230 nan 0.000 0.443 206 E N -0.516 119.906 120.200 0.370 0.000 2.548 206 E HA 0.302 4.651 4.350 -0.002 0.000 0.206 206 E C -0.041 176.683 176.600 0.206 0.000 1.005 206 E CA -0.077 56.462 56.400 0.231 0.000 0.951 206 E CB 0.843 30.625 29.700 0.138 0.000 1.035 206 E HN 0.366 nan 8.360 nan 0.000 0.470 207 I N 1.445 122.218 120.570 0.339 0.000 2.468 207 I HA 0.076 4.245 4.170 -0.002 0.000 0.284 207 I C 0.910 177.275 176.117 0.414 0.000 1.038 207 I CA -0.210 61.253 61.300 0.272 0.000 1.083 207 I CB 1.851 39.988 38.000 0.227 0.000 1.223 207 I HN -0.049 nan 8.210 nan 0.000 0.443 208 T N -0.797 113.870 114.554 0.188 0.000 3.069 208 T HA 0.026 4.375 4.350 -0.002 0.000 0.252 208 T C 0.804 175.667 174.700 0.272 0.000 1.053 208 T CA 0.088 62.279 62.100 0.152 0.000 0.964 208 T CB -0.093 68.602 68.868 -0.289 0.000 1.005 208 T HN 0.632 nan 8.240 nan 0.000 0.532 209 D N 0.677 121.190 120.400 0.188 0.000 2.363 209 D HA 0.155 4.793 4.640 -0.002 0.000 0.214 209 D C 0.320 176.678 176.300 0.097 0.000 1.093 209 D CA -0.397 53.680 54.000 0.128 0.000 0.837 209 D CB 0.382 41.217 40.800 0.058 0.000 0.948 209 D HN 0.325 nan 8.370 nan 0.000 0.507 210 R N -0.054 120.509 120.500 0.106 0.000 2.643 210 R HA 0.505 4.843 4.340 -0.002 0.000 0.269 210 R C -1.157 175.034 176.300 -0.182 0.000 1.037 210 R CA -0.572 55.509 56.100 -0.032 0.000 0.894 210 R CB 2.154 32.448 30.300 -0.010 0.000 1.238 210 R HN 0.071 nan 8.270 nan 0.000 0.459 211 S N 1.226 116.664 115.700 -0.436 0.000 2.579 211 S HA 0.719 5.187 4.470 -0.002 0.000 0.272 211 S C -1.546 172.828 174.600 -0.377 0.000 1.141 211 S CA -0.835 56.873 58.200 -0.820 0.000 0.843 211 S CB 1.658 63.626 63.200 -2.054 0.000 1.122 211 S HN 0.432 nan 8.310 nan 0.000 0.468 212 F N 2.839 122.512 119.950 -0.461 0.000 2.469 212 F HA 0.525 5.050 4.527 -0.002 0.000 0.332 212 F C -0.130 175.509 175.800 -0.269 0.000 1.103 212 F CA -1.231 56.603 58.000 -0.275 0.000 0.979 212 F CB 1.566 40.471 39.000 -0.158 0.000 1.137 212 F HN 0.843 nan 8.300 nan 0.000 0.463 213 N N 7.035 125.223 118.700 -0.853 0.000 2.411 213 N HA 0.164 4.903 4.740 -0.002 0.000 0.259 213 N C 0.532 175.394 175.510 -1.080 0.000 1.103 213 N CA -0.049 52.533 53.050 -0.780 0.000 0.954 213 N CB 0.674 38.886 38.487 -0.458 0.000 1.085 213 N HN 0.865 nan 8.380 nan 0.000 0.485 214 I N 0.885 121.047 120.570 -0.680 0.000 4.025 214 I HA 0.322 4.490 4.170 -0.002 0.000 0.336 214 I C -0.885 175.109 176.117 -0.204 0.000 1.390 214 I CA -0.272 60.755 61.300 -0.456 0.000 1.099 214 I CB 0.420 38.263 38.000 -0.261 0.000 1.049 214 I HN 0.046 nan 8.210 nan 0.000 0.394 215 V N 1.190 120.957 119.914 -0.244 0.000 2.966 215 V HA 0.363 4.482 4.120 -0.002 0.000 0.288 215 V C -1.963 174.027 176.094 -0.174 0.000 1.380 215 V CA -0.460 61.733 62.300 -0.179 0.000 0.966 215 V CB 2.320 33.972 31.823 -0.285 0.000 1.115 215 V HN 0.277 nan 8.190 nan 0.000 0.436 216 D N 3.421 123.755 120.400 -0.110 0.000 2.319 216 D HA 0.349 4.987 4.640 -0.002 0.000 0.237 216 D C 0.075 176.358 176.300 -0.028 0.000 1.353 216 D CA -0.332 53.627 54.000 -0.068 0.000 0.992 216 D CB 1.282 42.048 40.800 -0.056 0.000 1.368 216 D HN 0.614 nan 8.370 nan 0.000 0.564 217 I N 0.666 121.222 120.570 -0.023 0.000 3.858 217 I HA 0.359 4.528 4.170 -0.002 0.000 0.325 217 I C 0.417 176.533 176.117 -0.001 0.000 1.403 217 I CA -0.710 60.597 61.300 0.011 0.000 1.169 217 I CB -0.125 37.907 38.000 0.054 0.000 1.077 217 I HN 0.010 nan 8.210 nan 0.000 0.403 218 K N 4.348 124.747 120.400 -0.002 0.000 2.383 218 K HA 0.329 4.647 4.320 -0.002 0.000 0.286 218 K C -2.093 174.515 176.600 0.013 0.000 1.051 218 K CA -1.359 54.928 56.287 -0.000 0.000 0.974 218 K CB 0.543 33.078 32.500 0.058 0.000 0.968 218 K HN 0.161 nan 8.250 nan 0.000 0.475 219 P HA 0.029 nan 4.420 nan 0.000 0.275 219 P C -0.003 177.311 177.300 0.023 0.000 1.228 219 P CA -0.256 62.853 63.100 0.014 0.000 0.786 219 P CB 1.539 33.245 31.700 0.009 0.000 0.927 220 A N 3.593 126.427 122.820 0.022 0.000 1.873 220 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 220 A C 1.089 178.689 177.584 0.026 0.000 1.193 220 A CA 1.517 53.569 52.037 0.024 0.000 0.629 220 A CB -1.126 17.886 19.000 0.019 0.000 0.826 220 A HN 0.799 nan 8.150 nan 0.000 0.447 221 N N -0.612 118.101 118.700 0.021 0.000 2.462 221 N HA 0.281 5.019 4.740 -0.002 0.000 0.242 221 N C -0.081 175.442 175.510 0.021 0.000 1.010 221 N CA -0.397 52.666 53.050 0.021 0.000 0.939 221 N CB 1.123 39.620 38.487 0.017 0.000 1.127 221 N HN 0.123 nan 8.380 nan 0.000 0.509 222 M N 1.398 121.014 119.600 0.027 0.000 2.617 222 M HA -0.113 4.366 4.480 -0.002 0.000 0.258 222 M C 1.392 177.702 176.300 0.017 0.000 1.067 222 M CA 1.282 56.597 55.300 0.025 0.000 1.057 222 M CB -0.325 32.300 32.600 0.042 0.000 1.397 222 M HN 0.575 nan 8.290 nan 0.000 0.499 223 E N -0.817 119.393 120.200 0.017 0.000 2.158 223 E HA -0.116 4.232 4.350 -0.002 0.000 0.191 223 E C 1.187 177.794 176.600 0.012 0.000 0.982 223 E CA 0.625 57.034 56.400 0.014 0.000 0.823 223 E CB 0.012 29.720 29.700 0.014 0.000 0.766 223 E HN 0.582 nan 8.360 nan 0.000 0.468 224 E N 0.891 121.099 120.200 0.012 0.000 2.463 224 E HA -0.042 4.306 4.350 -0.002 0.000 0.191 224 E C -0.101 176.504 176.600 0.009 0.000 1.083 224 E CA -0.278 56.129 56.400 0.012 0.000 0.872 224 E CB 0.113 29.821 29.700 0.012 0.000 0.966 224 E HN 0.018 nan 8.360 nan 0.000 0.491 225 L N 1.137 122.363 121.223 0.005 0.000 2.654 225 L HA -0.050 4.288 4.340 -0.002 0.000 0.271 225 L C 0.978 177.851 176.870 0.004 0.000 1.169 225 L CA 1.205 56.042 54.840 -0.004 0.000 0.947 225 L CB 0.818 42.867 42.059 -0.016 0.000 1.232 225 L HN -0.180 nan 8.230 nan 0.000 0.486 226 T N 3.058 117.616 114.554 0.007 0.000 2.964 226 T HA 0.238 4.586 4.350 -0.002 0.000 0.249 226 T C 0.421 175.132 174.700 0.019 0.000 1.000 226 T CA 0.280 62.391 62.100 0.017 0.000 0.992 226 T CB 0.198 69.078 68.868 0.020 0.000 1.087 226 T HN 0.722 nan 8.240 nan 0.000 0.489 227 E N -0.207 120.001 120.200 0.012 0.000 2.416 227 E HA 0.664 5.013 4.350 -0.002 0.000 0.273 227 E C -2.021 174.584 176.600 0.007 0.000 0.935 227 E CA -0.811 55.600 56.400 0.019 0.000 0.784 227 E CB 2.743 32.461 29.700 0.031 0.000 1.301 227 E HN 0.016 nan 8.360 nan 0.000 0.454 228 V N 2.837 122.764 119.914 0.022 0.000 2.969 228 V HA 0.354 4.473 4.120 -0.002 0.000 0.304 228 V C -0.820 175.307 176.094 0.054 0.000 1.192 228 V CA -0.647 61.659 62.300 0.009 0.000 0.962 228 V CB 1.994 33.809 31.823 -0.014 0.000 1.045 228 V HN 0.622 nan 8.190 nan 0.000 0.428 229 I N 4.559 125.167 120.570 0.063 0.000 2.556 229 I HA 0.231 4.399 4.170 -0.002 0.000 0.284 229 I C 1.370 177.537 176.117 0.084 0.000 1.114 229 I CA 0.625 61.999 61.300 0.124 0.000 1.418 229 I CB 1.608 39.664 38.000 0.093 0.000 1.394 229 I HN 0.897 nan 8.210 nan 0.000 0.552 230 T N 1.422 116.033 114.554 0.095 0.000 2.959 230 T HA 0.552 4.901 4.350 -0.002 0.000 0.254 230 T C 0.252 174.992 174.700 0.067 0.000 1.003 230 T CA -0.020 62.122 62.100 0.071 0.000 0.950 230 T CB 0.641 69.551 68.868 0.070 0.000 1.090 230 T HN 0.691 nan 8.240 nan 0.000 0.503 231 A N 0.197 123.065 122.820 0.080 0.000 2.594 231 A HA 0.877 5.195 4.320 -0.002 0.000 0.296 231 A C -1.423 176.215 177.584 0.090 0.000 1.061 231 A CA -0.514 51.562 52.037 0.066 0.000 0.689 231 A CB 1.041 20.069 19.000 0.047 0.000 1.280 231 A HN 1.123 nan 8.150 nan 0.000 0.406 232 A N 0.701 123.563 122.820 0.071 0.000 2.594 232 A HA 0.905 5.223 4.320 -0.002 0.000 0.295 232 A C -0.895 176.730 177.584 0.069 0.000 1.071 232 A CA -0.069 52.024 52.037 0.093 0.000 0.685 232 A CB 1.632 20.665 19.000 0.055 0.000 1.285 232 A HN 1.167 nan 8.150 nan 0.000 0.405 233 E N 0.731 121.003 120.200 0.121 0.000 2.375 233 E HA 0.542 4.891 4.350 -0.002 0.000 0.280 233 E C -1.838 175.001 176.600 0.398 0.000 0.972 233 E CA -0.540 55.980 56.400 0.201 0.000 0.782 233 E CB 1.386 31.206 29.700 0.199 0.000 1.229 233 E HN 0.447 nan 8.360 nan 0.000 0.439 234 F N 2.006 122.194 119.950 0.396 0.000 2.371 234 F HA 0.219 4.745 4.527 -0.002 0.000 0.329 234 F C 0.902 176.893 175.800 0.319 0.000 1.107 234 F CA -0.337 57.902 58.000 0.398 0.000 1.137 234 F CB 0.752 39.906 39.000 0.257 0.000 1.214 234 F HN 0.427 nan 8.300 nan 0.000 0.536 235 H N 5.515 124.735 119.070 0.250 0.000 2.897 235 H HA 0.057 4.611 4.556 -0.002 0.000 0.347 235 H C -1.634 173.610 175.328 -0.140 0.000 1.068 235 H CA -1.164 54.603 56.048 -0.470 0.000 1.426 235 H CB 1.421 30.896 29.762 -0.478 0.000 1.410 235 H HN 0.295 nan 8.280 nan 0.000 0.597 236 P HA -0.094 nan 4.420 nan 0.000 0.220 236 P C 0.027 177.405 177.300 0.129 0.000 1.148 236 P CA 1.421 64.483 63.100 -0.063 0.000 0.803 236 P CB 0.709 32.322 31.700 -0.145 0.000 0.782 237 N N -1.423 117.515 118.700 0.397 0.000 2.606 237 N HA 0.034 4.772 4.740 -0.002 0.000 0.208 237 N C 0.196 175.760 175.510 0.089 0.000 1.046 237 N CA -0.035 53.146 53.050 0.217 0.000 0.891 237 N CB -0.202 38.382 38.487 0.160 0.000 1.344 237 N HN -0.184 nan 8.380 nan 0.000 0.437 238 S N 1.602 117.261 115.700 -0.068 0.000 2.465 238 S HA 0.007 4.476 4.470 -0.002 0.000 0.307 238 S C 1.589 176.159 174.600 -0.050 0.000 1.187 238 S CA -0.401 57.679 58.200 -0.200 0.000 1.141 238 S CB -0.137 62.775 63.200 -0.480 0.000 1.108 238 S HN 0.511 nan 8.310 nan 0.000 0.525 239 C N 2.866 122.136 119.300 -0.051 0.000 2.401 239 C HA -0.106 4.353 4.460 -0.002 0.000 0.286 239 C C 1.836 176.806 174.990 -0.033 0.000 1.332 239 C CA 0.762 59.734 59.018 -0.077 0.000 1.795 239 C CB -1.282 26.422 27.740 -0.061 0.000 1.922 239 C HN 0.912 nan 8.230 nan 0.000 0.520 240 N N 0.089 118.819 118.700 0.051 0.000 2.236 240 N HA 0.032 4.771 4.740 -0.002 0.000 0.196 240 N C -0.316 175.357 175.510 0.272 0.000 1.114 240 N CA 0.270 53.416 53.050 0.159 0.000 0.859 240 N CB -0.217 38.331 38.487 0.101 0.000 0.982 240 N HN 0.517 nan 8.380 nan 0.000 0.493 241 T N 1.608 116.323 114.554 0.268 0.000 2.824 241 T HA 0.604 4.952 4.350 -0.002 0.000 0.280 241 T C -0.610 174.450 174.700 0.600 0.000 0.995 241 T CA -0.558 61.711 62.100 0.282 0.000 1.009 241 T CB 0.962 69.887 68.868 0.095 0.000 0.955 241 T HN 0.287 nan 8.240 nan 0.000 0.452 242 F N 0.421 120.600 119.950 0.382 0.000 2.693 242 F HA 0.788 5.314 4.527 -0.002 0.000 0.309 242 F C -1.300 174.668 175.800 0.280 0.000 1.129 242 F CA -1.586 56.617 58.000 0.338 0.000 0.948 242 F CB 0.822 39.765 39.000 -0.095 0.000 1.315 242 F HN 0.510 nan 8.300 nan 0.000 0.447 243 V N 0.339 120.502 119.914 0.416 0.000 3.001 243 V HA 0.894 5.013 4.120 -0.002 0.000 0.314 243 V C -1.681 174.585 176.094 0.286 0.000 1.099 243 V CA -1.161 61.225 62.300 0.144 0.000 0.989 243 V CB 1.621 33.343 31.823 -0.168 0.000 1.040 243 V HN 1.380 nan 8.190 nan 0.000 0.434 244 Y N 0.398 120.701 120.300 0.006 0.000 2.504 244 Y HA 0.894 5.442 4.550 -0.002 0.000 0.344 244 Y C -0.256 175.614 175.900 -0.051 0.000 1.023 244 Y CA -0.732 57.376 58.100 0.013 0.000 1.020 244 Y CB 1.325 39.834 38.460 0.083 0.000 1.282 244 Y HN 0.943 nan 8.280 nan 0.000 0.454 245 S N 1.553 117.261 115.700 0.014 0.000 2.651 245 S HA 0.871 5.339 4.470 -0.002 0.000 0.291 245 S C -0.321 174.287 174.600 0.013 0.000 1.141 245 S CA -0.248 57.907 58.200 -0.076 0.000 1.027 245 S CB 1.475 64.644 63.200 -0.051 0.000 1.043 245 S HN 1.235 nan 8.310 nan 0.000 0.530 246 S N -0.061 115.627 115.700 -0.020 0.000 2.677 246 S HA 0.510 4.978 4.470 -0.002 0.000 0.304 246 S C 0.765 175.388 174.600 0.037 0.000 1.108 246 S CA -0.185 58.033 58.200 0.031 0.000 0.944 246 S CB 1.125 64.333 63.200 0.013 0.000 1.127 246 S HN 1.154 nan 8.310 nan 0.000 0.511 247 S N -0.012 115.718 115.700 0.049 0.000 2.595 247 S HA 0.098 4.566 4.470 -0.002 0.000 0.235 247 S C 0.818 175.448 174.600 0.051 0.000 0.974 247 S CA 0.177 58.413 58.200 0.059 0.000 0.942 247 S CB -0.406 62.829 63.200 0.059 0.000 0.766 247 S HN 0.592 nan 8.310 nan 0.000 0.536 248 K N 0.851 121.272 120.400 0.034 0.000 2.399 248 K HA 0.308 4.627 4.320 -0.002 0.000 0.204 248 K C 1.057 177.672 176.600 0.025 0.000 1.023 248 K CA 0.363 56.667 56.287 0.028 0.000 1.127 248 K CB 0.126 32.639 32.500 0.021 0.000 0.856 248 K HN 0.510 nan 8.250 nan 0.000 0.514 249 G N 2.211 111.028 108.800 0.029 0.000 2.160 249 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.244 249 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.244 249 G C 0.086 174.988 174.900 0.004 0.000 1.022 249 G CA 0.765 45.889 45.100 0.040 0.000 0.741 249 G HN 0.327 nan 8.290 nan 0.000 0.508 250 T N -1.700 112.821 114.554 -0.056 0.000 2.848 250 T HA 0.726 5.074 4.350 -0.002 0.000 0.285 250 T C -0.268 174.289 174.700 -0.237 0.000 0.995 250 T CA -0.973 61.048 62.100 -0.131 0.000 0.970 250 T CB 2.209 71.011 68.868 -0.110 0.000 0.976 250 T HN 0.440 nan 8.240 nan 0.000 0.441 251 I N 2.415 122.785 120.570 -0.334 0.000 2.396 251 I HA 0.558 4.726 4.170 -0.002 0.000 0.292 251 I C 0.527 176.414 176.117 -0.382 0.000 0.999 251 I CA -0.664 60.375 61.300 -0.434 0.000 1.310 251 I CB 1.236 38.840 38.000 -0.660 0.000 1.404 251 I HN 0.670 nan 8.210 nan 0.000 0.496 252 R N 6.069 126.276 120.500 -0.488 0.000 2.483 252 R HA 0.543 4.881 4.340 -0.002 0.000 0.303 252 R C -1.685 174.449 176.300 -0.276 0.000 0.987 252 R CA -0.646 55.216 56.100 -0.398 0.000 0.881 252 R CB 1.084 30.973 30.300 -0.684 0.000 1.177 252 R HN 0.713 nan 8.270 nan 0.000 0.451 253 L N 5.626 126.776 121.223 -0.121 0.000 2.260 253 L HA 0.412 4.750 4.340 -0.002 0.000 0.289 253 L C -0.935 175.845 176.870 -0.150 0.000 1.057 253 L CA -0.479 54.301 54.840 -0.101 0.000 0.811 253 L CB 0.730 42.813 42.059 0.041 0.000 1.184 253 L HN 0.791 nan 8.230 nan 0.000 0.429 254 C N 3.007 122.089 119.300 -0.363 0.000 2.391 254 C HA 0.436 4.894 4.460 -0.002 0.000 0.339 254 C C -0.089 174.732 174.990 -0.282 0.000 1.205 254 C CA -0.779 57.993 59.018 -0.409 0.000 1.937 254 C CB 1.293 28.575 27.740 -0.764 0.000 2.341 254 C HN 0.628 nan 8.230 nan 0.000 0.516 255 D N 1.680 122.042 120.400 -0.063 0.000 2.440 255 D HA 0.338 4.977 4.640 -0.002 0.000 0.239 255 D C 0.562 176.943 176.300 0.134 0.000 1.084 255 D CA -0.337 53.710 54.000 0.077 0.000 0.843 255 D CB 1.011 41.935 40.800 0.206 0.000 1.097 255 D HN 0.507 nan 8.370 nan 0.000 0.531 256 M N 2.236 121.954 119.600 0.196 0.000 2.460 256 M HA -0.031 4.447 4.480 -0.002 0.000 0.263 256 M C 1.740 178.140 176.300 0.168 0.000 1.071 256 M CA 0.889 56.335 55.300 0.243 0.000 1.096 256 M CB 0.269 33.066 32.600 0.329 0.000 1.408 256 M HN 0.236 nan 8.290 nan 0.000 0.463 257 R N 0.335 120.910 120.500 0.125 0.000 2.075 257 R HA 0.050 4.388 4.340 -0.002 0.000 0.226 257 R C 2.368 178.705 176.300 0.062 0.000 1.114 257 R CA 1.236 57.383 56.100 0.078 0.000 0.972 257 R CB -0.464 29.866 30.300 0.049 0.000 0.869 257 R HN 0.317 nan 8.270 nan 0.000 0.437 258 A N 0.943 123.804 122.820 0.069 0.000 2.131 258 A HA -0.107 4.211 4.320 -0.002 0.000 0.220 258 A C 0.623 178.244 177.584 0.063 0.000 1.158 258 A CA 1.497 53.562 52.037 0.047 0.000 0.665 258 A CB -0.198 18.855 19.000 0.089 0.000 0.795 258 A HN 0.442 nan 8.150 nan 0.000 0.460 259 S N -5.060 110.694 115.700 0.089 0.000 2.597 259 S HA 0.564 5.032 4.470 -0.002 0.000 0.274 259 S C 0.323 174.998 174.600 0.125 0.000 1.132 259 S CA -0.065 58.190 58.200 0.092 0.000 0.835 259 S CB 0.915 64.170 63.200 0.092 0.000 1.092 259 S HN 1.128 nan 8.310 nan 0.000 0.457 260 A N 0.449 123.342 122.820 0.122 0.000 2.066 260 A HA 0.271 4.589 4.320 -0.002 0.000 0.218 260 A C 1.604 179.356 177.584 0.279 0.000 1.157 260 A CA 0.898 53.035 52.037 0.168 0.000 0.670 260 A CB -0.772 18.291 19.000 0.106 0.000 0.804 260 A HN 0.786 nan 8.150 nan 0.000 0.453 261 L N -1.778 119.566 121.223 0.201 0.000 2.463 261 L HA 0.066 4.404 4.340 -0.002 0.000 0.219 261 L C 0.160 177.113 176.870 0.137 0.000 1.088 261 L CA -0.108 54.834 54.840 0.169 0.000 0.849 261 L CB -0.289 41.838 42.059 0.114 0.000 1.012 261 L HN 0.431 nan 8.230 nan 0.000 0.468 262 C N 2.723 122.116 119.300 0.156 0.000 3.443 262 C HA -0.089 4.369 4.460 -0.002 0.000 0.300 262 C C 0.687 175.752 174.990 0.125 0.000 1.072 262 C CA 0.321 59.436 59.018 0.162 0.000 2.449 262 C CB -2.198 25.697 27.740 0.257 0.000 1.474 262 C HN 0.817 nan 8.230 nan 0.000 0.523 263 D N -1.750 118.711 120.400 0.102 0.000 2.319 263 D HA 0.032 4.670 4.640 -0.002 0.000 0.406 263 D C 0.394 176.741 176.300 0.078 0.000 1.087 263 D CA -0.267 53.785 54.000 0.088 0.000 0.945 263 D CB -0.041 40.806 40.800 0.079 0.000 1.430 263 D HN 0.710 nan 8.370 nan 0.000 0.487 264 R N 0.593 121.147 120.500 0.091 0.000 2.457 264 R HA 0.216 4.555 4.340 -0.002 0.000 0.284 264 R C -0.160 176.235 176.300 0.158 0.000 1.024 264 R CA -0.194 55.968 56.100 0.102 0.000 1.025 264 R CB 0.265 30.620 30.300 0.092 0.000 1.063 264 R HN 0.045 nan 8.270 nan 0.000 0.493 265 H N -0.300 118.782 119.070 0.019 0.000 2.820 265 H HA -0.181 4.373 4.556 -0.002 0.000 0.295 265 H C -1.197 174.137 175.328 0.012 0.000 1.187 265 H CA 1.013 57.070 56.048 0.014 0.000 1.144 265 H CB -1.241 28.531 29.762 0.016 0.000 1.354 265 H HN 0.400 nan 8.280 nan 0.000 0.395 266 S N 0.687 116.376 115.700 -0.017 0.000 2.465 266 S HA 0.435 4.904 4.470 -0.002 0.000 0.279 266 S C 0.033 174.581 174.600 -0.085 0.000 1.201 266 S CA -0.726 57.443 58.200 -0.053 0.000 1.053 266 S CB 0.485 63.685 63.200 -0.000 0.000 0.953 266 S HN 0.407 nan 8.310 nan 0.000 0.488 267 K N 3.797 124.148 120.400 -0.081 0.000 2.240 267 K HA 0.409 4.727 4.320 -0.002 0.000 0.271 267 K C -0.963 175.655 176.600 0.030 0.000 1.018 267 K CA -0.657 55.594 56.287 -0.060 0.000 0.874 267 K CB 1.355 33.841 32.500 -0.023 0.000 1.098 267 K HN 0.495 nan 8.250 nan 0.000 0.458 268 L N 4.289 125.475 121.223 -0.061 0.000 2.275 268 L HA 0.409 4.748 4.340 -0.002 0.000 0.288 268 L C -1.329 175.489 176.870 -0.087 0.000 1.046 268 L CA -0.191 54.629 54.840 -0.033 0.000 0.805 268 L CB 0.263 42.278 42.059 -0.074 0.000 1.193 268 L HN 0.382 nan 8.230 nan 0.000 0.426 269 F N 4.153 123.918 119.950 -0.308 0.000 2.385 269 F HA 0.542 5.067 4.527 -0.002 0.000 0.360 269 F C 0.397 175.949 175.800 -0.413 0.000 1.122 269 F CA -0.468 57.278 58.000 -0.424 0.000 1.090 269 F CB 0.759 39.256 39.000 -0.839 0.000 1.150 269 F HN 0.514 nan 8.300 nan 0.000 0.472 270 E N 1.123 121.331 120.200 0.013 0.000 2.456 270 E HA 0.461 4.809 4.350 -0.002 0.000 0.276 270 E C -1.405 175.395 176.600 0.334 0.000 0.981 270 E CA -1.166 55.319 56.400 0.142 0.000 0.814 270 E CB 2.997 32.734 29.700 0.062 0.000 1.382 270 E HN 0.480 nan 8.360 nan 0.000 0.459 271 E N 1.112 121.478 120.200 0.278 0.000 2.293 271 E HA 0.384 4.733 4.350 -0.002 0.000 0.270 271 E C -2.309 174.351 176.600 0.100 0.000 0.879 271 E CA -1.967 54.551 56.400 0.198 0.000 0.756 271 E CB 1.549 31.355 29.700 0.175 0.000 1.208 271 E HN 0.254 nan 8.360 nan 0.000 0.428 279 S N -0.111 115.616 115.700 0.045 0.000 2.549 279 S HA -0.017 4.452 4.470 -0.002 0.000 0.278 279 S C 1.078 175.700 174.600 0.036 0.000 1.344 279 S CA 0.509 58.749 58.200 0.067 0.000 1.025 279 S CB 0.005 63.276 63.200 0.120 0.000 0.851 279 S HN 0.397 nan 8.310 nan 0.000 0.530 280 F N 4.118 123.980 119.950 -0.147 0.000 2.113 280 F HA 0.024 4.549 4.527 -0.002 0.000 0.297 280 F C 1.384 177.047 175.800 -0.228 0.000 1.103 280 F CA 1.424 59.270 58.000 -0.256 0.000 1.248 280 F CB -0.886 37.823 39.000 -0.484 0.000 0.999 280 F HN 0.663 nan 8.300 nan 0.000 0.475 281 F N 1.191 120.879 119.950 -0.438 0.000 2.120 281 F HA -0.224 4.301 4.527 -0.002 0.000 0.300 281 F C 2.762 178.341 175.800 -0.369 0.000 1.095 281 F CA 1.666 59.349 58.000 -0.528 0.000 1.249 281 F CB -1.593 37.271 39.000 -0.226 0.000 0.995 281 F HN -0.029 nan 8.300 nan 0.000 0.480 282 S N -0.074 115.613 115.700 -0.021 0.000 2.393 282 S HA -0.315 4.153 4.470 -0.002 0.000 0.235 282 S C 1.951 176.509 174.600 -0.070 0.000 1.061 282 S CA 2.028 60.215 58.200 -0.022 0.000 1.129 282 S CB -0.585 62.613 63.200 -0.004 0.000 1.011 282 S HN 0.510 nan 8.310 nan 0.000 0.436 283 E N 0.294 120.411 120.200 -0.138 0.000 2.077 283 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 283 E C 2.130 178.645 176.600 -0.142 0.000 0.989 283 E CA 1.009 57.336 56.400 -0.122 0.000 0.800 283 E CB -0.246 29.385 29.700 -0.114 0.000 0.746 283 E HN 0.367 nan 8.360 nan 0.000 0.452 284 I N 1.546 121.929 120.570 -0.312 0.000 2.163 284 I HA -0.238 3.931 4.170 -0.002 0.000 0.243 284 I C 2.570 178.634 176.117 -0.088 0.000 1.085 284 I CA 1.410 62.575 61.300 -0.224 0.000 1.347 284 I CB -0.866 36.894 38.000 -0.400 0.000 1.044 284 I HN 0.211 nan 8.210 nan 0.000 0.408 285 I N -1.411 119.118 120.570 -0.068 0.000 3.749 285 I HA 0.049 4.218 4.170 -0.002 0.000 0.314 285 I C 1.825 177.991 176.117 0.080 0.000 1.267 285 I CA 0.433 61.761 61.300 0.047 0.000 1.169 285 I CB -0.274 37.779 38.000 0.090 0.000 1.009 285 I HN 0.082 nan 8.210 nan 0.000 0.444 286 S N -0.610 115.117 115.700 0.045 0.000 2.524 286 S HA 0.133 4.602 4.470 -0.002 0.000 0.215 286 S C 1.013 175.659 174.600 0.076 0.000 0.986 286 S CA -0.124 58.112 58.200 0.060 0.000 0.911 286 S CB -0.291 62.931 63.200 0.037 0.000 0.805 286 S HN 0.464 nan 8.310 nan 0.000 0.501 287 S N 1.349 117.099 115.700 0.083 0.000 2.549 287 S HA 0.412 4.880 4.470 -0.002 0.000 0.283 287 S C -0.160 174.508 174.600 0.113 0.000 1.320 287 S CA -0.638 57.619 58.200 0.095 0.000 1.058 287 S CB -0.248 63.021 63.200 0.115 0.000 0.882 287 S HN 0.405 nan 8.310 nan 0.000 0.498 288 I N 4.426 125.050 120.570 0.091 0.000 2.396 288 I HA 0.207 4.376 4.170 -0.002 0.000 0.292 288 I C 1.191 177.366 176.117 0.098 0.000 0.999 288 I CA -0.174 61.181 61.300 0.091 0.000 1.310 288 I CB 1.921 39.952 38.000 0.052 0.000 1.404 288 I HN 0.861 nan 8.210 nan 0.000 0.496 289 S N 1.700 117.469 115.700 0.116 0.000 2.512 289 S HA 0.237 4.706 4.470 -0.002 0.000 0.216 289 S C 0.052 174.707 174.600 0.092 0.000 1.006 289 S CA -0.245 58.026 58.200 0.117 0.000 0.915 289 S CB 0.175 63.473 63.200 0.163 0.000 0.824 289 S HN 0.692 nan 8.310 nan 0.000 0.497 290 D N -0.038 120.408 120.400 0.077 0.000 2.655 290 D HA 0.596 5.235 4.640 -0.002 0.000 0.229 290 D C -1.717 174.600 176.300 0.028 0.000 1.229 290 D CA -0.420 53.616 54.000 0.059 0.000 0.807 290 D CB 2.398 43.243 40.800 0.074 0.000 1.514 290 D HN 0.020 nan 8.370 nan 0.000 0.444 291 V N 2.468 122.386 119.914 0.006 0.000 2.760 291 V HA 0.642 4.761 4.120 -0.002 0.000 0.309 291 V C -0.767 175.304 176.094 -0.038 0.000 1.077 291 V CA -0.856 61.412 62.300 -0.053 0.000 0.910 291 V CB 2.152 33.890 31.823 -0.142 0.000 1.008 291 V HN 0.443 nan 8.190 nan 0.000 0.424 292 K N 3.521 123.916 120.400 -0.009 0.000 2.619 292 K HA 0.484 4.803 4.320 -0.002 0.000 0.251 292 K C -1.333 175.405 176.600 0.230 0.000 0.987 292 K CA -0.447 55.910 56.287 0.117 0.000 0.844 292 K CB 2.327 34.974 32.500 0.245 0.000 1.237 292 K HN 0.477 nan 8.250 nan 0.000 0.447 293 F N 1.800 121.828 119.950 0.131 0.000 2.553 293 F HA -0.017 4.508 4.527 -0.002 0.000 0.356 293 F C 1.751 177.399 175.800 -0.254 0.000 1.142 293 F CA 0.482 58.473 58.000 -0.015 0.000 1.322 293 F CB 0.504 39.404 39.000 -0.167 0.000 1.126 293 F HN 0.441 nan 8.300 nan 0.000 0.599 294 S N 1.183 116.659 115.700 -0.372 0.000 2.614 294 S HA 0.115 4.583 4.470 -0.002 0.000 0.265 294 S C 0.826 175.009 174.600 -0.695 0.000 1.303 294 S CA -0.502 56.842 58.200 -1.425 0.000 1.000 294 S CB 0.440 62.754 63.200 -1.478 0.000 0.935 294 S HN 0.675 nan 8.310 nan 0.000 0.551 295 H N 0.755 119.522 119.070 -0.506 0.000 2.421 295 H HA -0.040 4.514 4.556 -0.002 0.000 0.298 295 H C 2.424 177.650 175.328 -0.170 0.000 1.087 295 H CA 1.888 57.801 56.048 -0.225 0.000 1.330 295 H CB -0.201 29.471 29.762 -0.149 0.000 1.388 295 H HN 0.771 nan 8.280 nan 0.000 0.526 296 S N -1.026 114.626 115.700 -0.080 0.000 2.453 296 S HA 0.020 4.489 4.470 -0.002 0.000 0.231 296 S C 2.128 176.705 174.600 -0.037 0.000 1.005 296 S CA 0.605 58.789 58.200 -0.025 0.000 0.949 296 S CB -0.161 63.047 63.200 0.013 0.000 0.774 296 S HN 0.692 nan 8.310 nan 0.000 0.510 297 G N 1.659 110.384 108.800 -0.125 0.000 2.205 297 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.261 297 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.261 297 G C 0.897 175.824 174.900 0.045 0.000 0.980 297 G CA 0.549 45.543 45.100 -0.177 0.000 0.632 297 G HN 0.625 nan 8.290 nan 0.000 0.533 298 R N -0.582 119.903 120.500 -0.024 0.000 2.153 298 R HA 0.341 4.680 4.340 -0.002 0.000 0.218 298 R C 0.647 176.773 176.300 -0.290 0.000 1.072 298 R CA 1.105 57.092 56.100 -0.188 0.000 0.990 298 R CB -0.062 30.034 30.300 -0.340 0.000 0.889 298 R HN 0.501 nan 8.270 nan 0.000 0.452 299 Y N -0.657 119.708 120.300 0.108 0.000 2.662 299 Y HA 0.450 4.998 4.550 -0.002 0.000 0.335 299 Y C -0.227 175.843 175.900 0.283 0.000 1.066 299 Y CA -1.504 56.730 58.100 0.222 0.000 1.116 299 Y CB 1.461 40.082 38.460 0.268 0.000 1.308 299 Y HN -0.105 nan 8.280 nan 0.000 0.502 300 M N 1.499 121.433 119.600 0.558 0.000 2.322 300 M HA 0.598 5.077 4.480 -0.002 0.000 0.286 300 M C -1.807 174.775 176.300 0.470 0.000 1.111 300 M CA -0.718 54.803 55.300 0.369 0.000 0.941 300 M CB 2.693 35.219 32.600 -0.124 0.000 1.671 300 M HN 0.771 nan 8.290 nan 0.000 0.470 301 M N 2.433 122.292 119.600 0.432 0.000 2.314 301 M HA 0.589 5.068 4.480 -0.002 0.000 0.342 301 M C -1.229 175.145 176.300 0.124 0.000 1.171 301 M CA 0.298 55.708 55.300 0.184 0.000 1.098 301 M CB 1.907 34.384 32.600 -0.204 0.000 1.559 301 M HN 0.928 nan 8.290 nan 0.000 0.459 302 T N 3.211 117.856 114.554 0.151 0.000 2.893 302 T HA 0.617 4.966 4.350 -0.002 0.000 0.293 302 T C -1.560 173.184 174.700 0.073 0.000 1.027 302 T CA -0.705 61.478 62.100 0.139 0.000 0.988 302 T CB 1.213 70.274 68.868 0.321 0.000 1.043 302 T HN 0.750 nan 8.240 nan 0.000 0.461 303 R N 2.848 123.383 120.500 0.059 0.000 2.451 303 R HA 0.571 4.910 4.340 -0.002 0.000 0.307 303 R C -1.070 175.284 176.300 0.090 0.000 0.965 303 R CA -0.583 55.543 56.100 0.042 0.000 0.865 303 R CB 0.655 30.976 30.300 0.035 0.000 1.174 303 R HN 0.735 nan 8.270 nan 0.000 0.455 304 D N 1.926 122.377 120.400 0.084 0.000 2.506 304 D HA 0.084 4.723 4.640 -0.002 0.000 0.254 304 D C 0.545 176.951 176.300 0.177 0.000 1.089 304 D CA -0.692 53.394 54.000 0.143 0.000 1.050 304 D CB 0.091 40.967 40.800 0.128 0.000 1.221 304 D HN 0.362 nan 8.370 nan 0.000 0.589 305 Y N -0.251 120.116 120.300 0.111 0.000 2.069 305 Y HA -0.147 4.402 4.550 -0.002 0.000 0.278 305 Y C 1.592 177.593 175.900 0.168 0.000 1.175 305 Y CA 1.841 60.038 58.100 0.162 0.000 1.134 305 Y CB -0.206 38.336 38.460 0.137 0.000 0.965 305 Y HN 0.363 nan 8.280 nan 0.000 0.498 306 L N -0.857 120.412 121.223 0.077 0.000 2.513 306 L HA 0.143 4.482 4.340 -0.002 0.000 0.222 306 L C 0.619 177.430 176.870 -0.098 0.000 1.096 306 L CA 0.467 55.305 54.840 -0.003 0.000 0.857 306 L CB -0.189 41.893 42.059 0.039 0.000 1.026 306 L HN 0.161 nan 8.230 nan 0.000 0.469 307 S N -1.628 114.017 115.700 -0.091 0.000 2.661 307 S HA 0.671 5.139 4.470 -0.002 0.000 0.285 307 S C -0.830 173.683 174.600 -0.144 0.000 1.138 307 S CA -0.726 57.389 58.200 -0.141 0.000 0.855 307 S CB 2.651 65.783 63.200 -0.113 0.000 1.136 307 S HN -0.217 nan 8.310 nan 0.000 0.484 308 V N 1.869 121.659 119.914 -0.206 0.000 2.448 308 V HA 0.682 4.801 4.120 -0.002 0.000 0.295 308 V C -0.666 175.345 176.094 -0.138 0.000 1.025 308 V CA -0.556 61.628 62.300 -0.193 0.000 0.859 308 V CB 1.477 33.099 31.823 -0.336 0.000 0.988 308 V HN 1.035 nan 8.190 nan 0.000 0.431 309 K N 4.579 124.931 120.400 -0.081 0.000 2.507 309 K HA 0.751 5.069 4.320 -0.002 0.000 0.251 309 K C -1.641 174.893 176.600 -0.110 0.000 0.943 309 K CA -0.703 55.503 56.287 -0.135 0.000 0.794 309 K CB 2.202 34.567 32.500 -0.225 0.000 1.188 309 K HN 0.301 nan 8.250 nan 0.000 0.428 310 V N 3.207 123.056 119.914 -0.108 0.000 2.546 310 V HA 0.315 4.433 4.120 -0.002 0.000 0.284 310 V C -0.844 175.246 176.094 -0.007 0.000 1.050 310 V CA -0.285 62.043 62.300 0.048 0.000 0.981 310 V CB 0.022 31.905 31.823 0.100 0.000 0.990 310 V HN 0.686 nan 8.190 nan 0.000 0.474 311 W N 1.881 123.328 121.300 0.245 0.000 2.666 311 W HA 0.470 5.128 4.660 -0.002 0.000 0.334 311 W C -0.131 176.635 176.519 0.412 0.000 1.051 311 W CA -0.681 56.833 57.345 0.282 0.000 1.224 311 W CB 0.934 30.523 29.460 0.215 0.000 1.405 311 W HN 0.445 nan 8.180 nan 0.000 0.513 312 D N 2.694 123.460 120.400 0.610 0.000 2.274 312 D HA 0.150 4.788 4.640 -0.002 0.000 0.239 312 D C 0.914 177.482 176.300 0.446 0.000 1.104 312 D CA -0.168 54.087 54.000 0.426 0.000 0.840 312 D CB 1.415 42.396 40.800 0.302 0.000 1.100 312 D HN 0.478 nan 8.370 nan 0.000 0.477 313 L N 3.364 124.786 121.223 0.331 0.000 2.447 313 L HA -0.146 4.192 4.340 -0.002 0.000 0.225 313 L C 1.576 178.677 176.870 0.386 0.000 1.148 313 L CA 0.750 55.853 54.840 0.438 0.000 0.808 313 L CB -0.387 41.838 42.059 0.276 0.000 0.928 313 L HN 0.423 nan 8.230 nan 0.000 0.448 314 N N -0.817 118.016 118.700 0.222 0.000 2.409 314 N HA 0.059 4.797 4.740 -0.002 0.000 0.174 314 N C 0.801 176.360 175.510 0.082 0.000 1.037 314 N CA 0.028 53.149 53.050 0.117 0.000 0.898 314 N CB 0.366 38.892 38.487 0.065 0.000 1.010 314 N HN 0.164 nan 8.380 nan 0.000 0.445 315 M N 1.819 121.508 119.600 0.148 0.000 2.055 315 M HA 0.110 4.588 4.480 -0.002 0.000 0.346 315 M C -0.314 176.034 176.300 0.080 0.000 1.074 315 M CA -0.133 55.224 55.300 0.096 0.000 1.009 315 M CB 0.659 33.338 32.600 0.132 0.000 1.423 315 M HN 0.123 nan 8.290 nan 0.000 0.410 316 E N 1.779 121.850 120.200 -0.216 0.000 2.474 316 E HA -0.009 4.339 4.350 -0.002 0.000 0.195 316 E C 0.608 177.150 176.600 -0.098 0.000 1.039 316 E CA 0.010 56.099 56.400 -0.519 0.000 0.881 316 E CB 0.023 29.030 29.700 -1.156 0.000 0.970 316 E HN 0.708 nan 8.360 nan 0.000 0.486 317 N N 1.501 120.220 118.700 0.031 0.000 2.392 317 N HA 0.016 4.754 4.740 -0.002 0.000 0.177 317 N C 0.295 175.901 175.510 0.160 0.000 1.066 317 N CA 0.107 53.203 53.050 0.076 0.000 0.895 317 N CB 0.388 38.886 38.487 0.019 0.000 0.988 317 N HN -0.012 nan 8.380 nan 0.000 0.457 318 R N -0.078 120.526 120.500 0.174 0.000 2.663 318 R HA 0.382 4.720 4.340 -0.002 0.000 0.267 318 R C -2.930 173.217 176.300 -0.255 0.000 1.038 318 R CA -1.322 54.768 56.100 -0.016 0.000 0.886 318 R CB 2.639 32.903 30.300 -0.060 0.000 1.249 318 R HN 0.036 nan 8.270 nan 0.000 0.463 319 P HA 0.061 nan 4.420 nan 0.000 0.274 319 P C 0.303 177.378 177.300 -0.376 0.000 1.246 319 P CA -0.279 62.233 63.100 -0.979 0.000 0.795 319 P CB 1.027 31.850 31.700 -1.461 0.000 1.006 320 V N 0.635 120.433 119.914 -0.194 0.000 2.649 320 V HA -0.038 4.080 4.120 -0.002 0.000 0.248 320 V C 1.085 177.098 176.094 -0.136 0.000 1.054 320 V CA 1.754 64.016 62.300 -0.064 0.000 1.073 320 V CB -0.576 31.313 31.823 0.110 0.000 0.699 320 V HN 0.606 nan 8.190 nan 0.000 0.463 321 E N -1.537 118.542 120.200 -0.201 0.000 2.392 321 E HA 0.611 4.959 4.350 -0.002 0.000 0.269 321 E C -1.077 175.268 176.600 -0.426 0.000 0.924 321 E CA -0.405 55.806 56.400 -0.314 0.000 0.784 321 E CB 2.397 32.006 29.700 -0.152 0.000 1.292 321 E HN 0.028 nan 8.360 nan 0.000 0.447 322 T N 1.386 115.542 114.554 -0.664 0.000 3.483 322 T HA 0.324 4.672 4.350 -0.002 0.000 0.329 322 T C -1.760 172.507 174.700 -0.721 0.000 1.014 322 T CA -0.674 61.119 62.100 -0.511 0.000 1.056 322 T CB 0.160 68.812 68.868 -0.360 0.000 1.090 322 T HN 0.270 nan 8.240 nan 0.000 0.460 323 Y N 1.634 121.663 120.300 -0.452 0.000 2.377 323 Y HA 0.495 5.044 4.550 -0.002 0.000 0.339 323 Y C 0.766 176.377 175.900 -0.482 0.000 1.011 323 Y CA -1.092 56.636 58.100 -0.621 0.000 1.093 323 Y CB 1.330 38.919 38.460 -1.453 0.000 1.201 323 Y HN 0.421 nan 8.280 nan 0.000 0.455 324 Q N 2.101 121.825 119.800 -0.127 0.000 2.322 324 Q HA 0.207 4.546 4.340 -0.002 0.000 0.256 324 Q C 0.853 176.869 176.000 0.027 0.000 0.960 324 Q CA -0.326 55.439 55.803 -0.063 0.000 0.934 324 Q CB 1.990 30.717 28.738 -0.018 0.000 1.200 324 Q HN 0.833 nan 8.270 nan 0.000 0.435 325 V N 3.054 122.895 119.914 -0.121 0.000 2.649 325 V HA -0.071 4.047 4.120 -0.002 0.000 0.248 325 V C 0.504 176.425 176.094 -0.289 0.000 1.054 325 V CA 1.518 63.708 62.300 -0.183 0.000 1.073 325 V CB -0.188 31.330 31.823 -0.510 0.000 0.699 325 V HN 0.987 nan 8.190 nan 0.000 0.463 326 H N -2.052 116.849 119.070 -0.283 0.000 2.922 326 H HA 0.396 4.950 4.556 -0.002 0.000 0.219 326 H C 0.545 175.414 175.328 -0.765 0.000 1.356 326 H CA -0.136 55.519 56.048 -0.655 0.000 1.424 326 H CB -0.094 29.232 29.762 -0.727 0.000 2.045 326 H HN 0.279 nan 8.280 nan 0.000 0.595 327 E N 1.506 121.564 120.200 -0.235 0.000 2.273 327 E HA -0.190 4.158 4.350 -0.002 0.000 0.198 327 E C 1.300 177.828 176.600 -0.120 0.000 1.002 327 E CA 1.803 58.126 56.400 -0.129 0.000 0.828 327 E CB -0.274 29.412 29.700 -0.023 0.000 0.747 327 E HN 0.817 nan 8.360 nan 0.000 0.491 328 Y N -1.613 118.717 120.300 0.051 0.000 2.651 328 Y HA 0.007 4.556 4.550 -0.002 0.000 0.296 328 Y C 1.483 177.389 175.900 0.010 0.000 1.150 328 Y CA 0.459 58.578 58.100 0.031 0.000 1.348 328 Y CB -0.604 37.883 38.460 0.046 0.000 0.983 328 Y HN -0.013 nan 8.280 nan 0.000 0.555 329 L N -0.114 120.992 121.223 -0.195 0.000 2.567 329 L HA 0.155 4.494 4.340 -0.002 0.000 0.225 329 L C 2.561 179.373 176.870 -0.097 0.000 1.119 329 L CA 0.256 55.026 54.840 -0.118 0.000 0.871 329 L CB -0.278 41.586 42.059 -0.325 0.000 1.036 329 L HN 0.161 nan 8.230 nan 0.000 0.459 330 R N 0.980 121.425 120.500 -0.091 0.000 2.091 330 R HA -0.187 4.152 4.340 -0.002 0.000 0.238 330 R C 2.467 178.698 176.300 -0.115 0.000 1.136 330 R CA 1.949 57.996 56.100 -0.088 0.000 0.959 330 R CB -0.097 30.164 30.300 -0.064 0.000 0.856 330 R HN 0.380 nan 8.270 nan 0.000 0.437 331 S N -0.428 115.228 115.700 -0.075 0.000 2.555 331 S HA 0.010 4.478 4.470 -0.002 0.000 0.230 331 S C 1.097 175.631 174.600 -0.109 0.000 0.978 331 S CA 0.529 58.680 58.200 -0.082 0.000 0.934 331 S CB 0.179 63.359 63.200 -0.034 0.000 0.766 331 S HN 0.173 nan 8.310 nan 0.000 0.533 332 K N 1.006 121.338 120.400 -0.113 0.000 2.358 332 K HA 0.403 4.722 4.320 -0.002 0.000 0.197 332 K C 1.554 178.041 176.600 -0.189 0.000 1.025 332 K CA -0.108 56.099 56.287 -0.134 0.000 1.104 332 K CB -0.494 31.940 32.500 -0.110 0.000 0.855 332 K HN 0.371 nan 8.250 nan 0.000 0.531 333 L N 0.337 121.409 121.223 -0.252 0.000 2.064 333 L HA -0.352 3.987 4.340 -0.002 0.000 0.216 333 L C 2.525 179.223 176.870 -0.286 0.000 1.077 333 L CA 1.410 56.049 54.840 -0.334 0.000 0.766 333 L CB -0.802 40.870 42.059 -0.646 0.000 0.890 333 L HN 0.261 nan 8.230 nan 0.000 0.435 334 C N 0.053 119.167 119.300 -0.310 0.000 2.413 334 C HA -0.206 4.253 4.460 -0.002 0.000 0.277 334 C C 3.421 178.458 174.990 0.079 0.000 1.228 334 C CA 1.544 60.563 59.018 0.001 0.000 1.731 334 C CB -0.715 27.042 27.740 0.028 0.000 2.042 334 C HN 0.748 nan 8.230 nan 0.000 0.468 335 S N 0.230 115.907 115.700 -0.040 0.000 2.402 335 S HA -0.055 4.414 4.470 -0.002 0.000 0.229 335 S C 1.729 176.258 174.600 -0.118 0.000 1.021 335 S CA 1.560 59.718 58.200 -0.071 0.000 0.974 335 S CB -0.753 62.365 63.200 -0.136 0.000 0.800 335 S HN 0.691 nan 8.310 nan 0.000 0.484 336 L N -0.535 120.594 121.223 -0.158 0.000 2.291 336 L HA 0.057 4.396 4.340 -0.002 0.000 0.214 336 L C 2.504 179.306 176.870 -0.112 0.000 1.120 336 L CA 1.195 55.916 54.840 -0.199 0.000 0.799 336 L CB -0.491 41.453 42.059 -0.192 0.000 0.925 336 L HN 0.395 nan 8.230 nan 0.000 0.446 337 Y N 0.771 120.986 120.300 -0.142 0.000 2.365 337 Y HA -0.087 4.462 4.550 -0.002 0.000 0.293 337 Y C 2.437 178.338 175.900 0.002 0.000 1.119 337 Y CA 0.942 58.985 58.100 -0.094 0.000 1.203 337 Y CB 0.160 38.693 38.460 0.122 0.000 1.026 337 Y HN 0.125 nan 8.280 nan 0.000 0.549 338 E N 0.455 120.640 120.200 -0.025 0.000 2.152 338 E HA -0.157 4.191 4.350 -0.002 0.000 0.192 338 E C 0.936 177.475 176.600 -0.102 0.000 0.983 338 E CA 1.280 57.624 56.400 -0.093 0.000 0.818 338 E CB -0.524 29.172 29.700 -0.007 0.000 0.758 338 E HN 0.743 nan 8.360 nan 0.000 0.467 339 N N 0.291 118.938 118.700 -0.088 0.000 2.235 339 N HA -0.025 4.714 4.740 -0.002 0.000 0.209 339 N C -0.030 175.470 175.510 -0.016 0.000 1.122 339 N CA 0.222 53.238 53.050 -0.057 0.000 0.845 339 N CB 0.405 38.849 38.487 -0.072 0.000 1.004 339 N HN -0.148 nan 8.380 nan 0.000 0.499 340 D N -1.351 119.036 120.400 -0.022 0.000 2.837 340 D HA -0.211 4.427 4.640 -0.002 0.000 0.195 340 D C 0.337 176.690 176.300 0.088 0.000 1.033 340 D CA 1.146 55.220 54.000 0.122 0.000 1.021 340 D CB -1.652 39.262 40.800 0.190 0.000 1.101 340 D HN 0.458 nan 8.370 nan 0.000 0.431 341 C N 0.845 120.160 119.300 0.026 0.000 2.409 341 C HA -0.074 4.384 4.460 -0.002 0.000 0.284 341 C C 2.704 177.727 174.990 0.055 0.000 1.354 341 C CA 0.505 59.609 59.018 0.142 0.000 1.787 341 C CB -1.132 26.687 27.740 0.132 0.000 1.900 341 C HN 0.470 nan 8.230 nan 0.000 0.520 342 I N -0.126 120.219 120.570 -0.375 0.000 2.700 342 I HA -0.163 4.006 4.170 -0.002 0.000 0.261 342 I C 1.321 176.977 176.117 -0.769 0.000 1.219 342 I CA 1.389 62.102 61.300 -0.977 0.000 1.463 342 I CB -0.071 37.411 38.000 -0.864 0.000 1.092 342 I HN 0.247 nan 8.210 nan 0.000 0.452 343 F N 0.104 120.018 119.950 -0.061 0.000 2.765 343 F HA 0.125 4.651 4.527 -0.002 0.000 0.302 343 F C 0.779 176.626 175.800 0.077 0.000 1.111 343 F CA -0.655 57.355 58.000 0.017 0.000 1.359 343 F CB -0.664 38.347 39.000 0.019 0.000 1.097 343 F HN -0.088 nan 8.300 nan 0.000 0.577 344 D N 1.817 122.382 120.400 0.274 0.000 2.506 344 D HA -0.033 4.606 4.640 -0.002 0.000 0.234 344 D C 0.186 176.566 176.300 0.134 0.000 1.143 344 D CA 0.630 54.721 54.000 0.152 0.000 0.871 344 D CB 0.561 41.459 40.800 0.162 0.000 1.190 344 D HN 0.197 nan 8.370 nan 0.000 0.459 345 K N 2.373 122.749 120.400 -0.040 0.000 2.404 345 K HA 0.271 4.589 4.320 -0.002 0.000 0.257 345 K C -0.529 176.016 176.600 -0.092 0.000 1.026 345 K CA -0.556 55.755 56.287 0.041 0.000 0.951 345 K CB 0.709 33.244 32.500 0.057 0.000 1.203 345 K HN 0.193 nan 8.250 nan 0.000 0.446 346 F N 1.438 121.416 119.950 0.047 0.000 2.371 346 F HA 0.237 4.763 4.527 -0.002 0.000 0.329 346 F C 0.951 176.750 175.800 -0.002 0.000 1.107 346 F CA -0.438 57.547 58.000 -0.026 0.000 1.137 346 F CB 0.975 39.937 39.000 -0.064 0.000 1.214 346 F HN 0.360 nan 8.300 nan 0.000 0.536 347 E N 0.459 120.765 120.200 0.176 0.000 2.222 347 E HA 0.615 4.964 4.350 -0.002 0.000 0.267 347 E C -1.295 175.367 176.600 0.103 0.000 0.963 347 E CA -0.858 55.618 56.400 0.127 0.000 0.837 347 E CB 1.656 31.432 29.700 0.127 0.000 1.183 347 E HN 0.689 nan 8.360 nan 0.000 0.403 348 C N -0.112 119.228 119.300 0.066 0.000 2.797 348 C HA 0.882 5.341 4.460 -0.002 0.000 0.306 348 C C -0.025 174.981 174.990 0.026 0.000 1.207 348 C CA -1.104 57.925 59.018 0.018 0.000 1.507 348 C CB -0.780 26.923 27.740 -0.061 0.000 2.028 348 C HN 0.955 nan 8.230 nan 0.000 0.475 349 C N -0.416 118.911 119.300 0.046 0.000 3.213 349 C HA 0.959 5.417 4.460 -0.002 0.000 0.319 349 C C -1.385 173.669 174.990 0.107 0.000 1.386 349 C CA -0.677 58.423 59.018 0.138 0.000 1.494 349 C CB 0.320 28.230 27.740 0.284 0.000 1.905 349 C HN 0.981 nan 8.230 nan 0.000 0.456 350 W N 2.120 123.483 121.300 0.106 0.000 2.573 350 W HA 0.518 5.177 4.660 -0.002 0.000 0.326 350 W C 0.086 176.519 176.519 -0.143 0.000 1.049 350 W CA -0.205 57.136 57.345 -0.007 0.000 1.220 350 W CB 0.918 30.357 29.460 -0.035 0.000 1.373 350 W HN 0.882 nan 8.180 nan 0.000 0.507 351 N N 0.490 118.928 118.700 -0.437 0.000 2.415 351 N HA 0.135 4.874 4.740 -0.002 0.000 0.248 351 N C 1.182 176.487 175.510 -0.341 0.000 1.271 351 N CA 0.289 52.606 53.050 -1.221 0.000 0.913 351 N CB 0.349 37.902 38.487 -1.557 0.000 1.129 351 N HN 0.633 nan 8.380 nan 0.000 0.444 352 G N -0.091 108.452 108.800 -0.428 0.000 2.503 352 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.221 352 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.221 352 G C 1.146 175.841 174.900 -0.341 0.000 1.131 352 G CA 1.422 46.173 45.100 -0.582 0.000 0.756 352 G HN 0.813 nan 8.290 nan 0.000 0.572 353 S N -0.149 115.450 115.700 -0.169 0.000 2.631 353 S HA 0.134 4.603 4.470 -0.002 0.000 0.217 353 S C 0.726 175.328 174.600 0.004 0.000 0.958 353 S CA 0.800 58.959 58.200 -0.069 0.000 0.920 353 S CB 0.084 63.255 63.200 -0.050 0.000 0.776 353 S HN 0.343 nan 8.310 nan 0.000 0.517 354 D N 1.287 121.731 120.400 0.073 0.000 2.983 354 D HA -0.158 4.481 4.640 -0.002 0.000 0.225 354 D C 1.009 177.459 176.300 0.251 0.000 1.174 354 D CA 1.336 55.458 54.000 0.203 0.000 0.831 354 D CB -1.876 38.837 40.800 -0.145 0.000 1.104 354 D HN 0.725 nan 8.370 nan 0.000 0.421 355 S N -2.111 113.653 115.700 0.107 0.000 2.492 355 S HA 0.294 4.763 4.470 -0.002 0.000 0.218 355 S C 0.656 175.291 174.600 0.057 0.000 1.016 355 S CA 0.013 58.259 58.200 0.077 0.000 0.916 355 S CB 1.069 64.292 63.200 0.037 0.000 0.791 355 S HN 0.076 nan 8.310 nan 0.000 0.513 356 V N 1.319 121.238 119.914 0.007 0.000 2.760 356 V HA 0.618 4.736 4.120 -0.002 0.000 0.309 356 V C -0.894 175.168 176.094 -0.055 0.000 1.077 356 V CA -0.784 61.518 62.300 0.003 0.000 0.910 356 V CB 1.893 33.772 31.823 0.094 0.000 1.008 356 V HN 0.175 nan 8.190 nan 0.000 0.424 357 V N 5.515 125.407 119.914 -0.037 0.000 2.555 357 V HA 0.626 4.745 4.120 -0.002 0.000 0.302 357 V C -0.240 175.930 176.094 0.125 0.000 1.038 357 V CA -0.434 61.801 62.300 -0.107 0.000 0.887 357 V CB 1.849 33.398 31.823 -0.455 0.000 0.991 357 V HN 0.911 nan 8.190 nan 0.000 0.434 358 M N 4.446 124.159 119.600 0.189 0.000 2.602 358 M HA 0.761 5.240 4.480 -0.002 0.000 0.312 358 M C -0.844 175.520 176.300 0.107 0.000 1.181 358 M CA 0.014 55.436 55.300 0.204 0.000 0.910 358 M CB 2.296 35.059 32.600 0.272 0.000 1.723 358 M HN 0.748 nan 8.290 nan 0.000 0.459 359 T N 1.642 116.253 114.554 0.096 0.000 2.775 359 T HA 0.650 4.998 4.350 -0.002 0.000 0.320 359 T C -1.020 173.705 174.700 0.042 0.000 1.597 359 T CA -0.202 61.929 62.100 0.052 0.000 1.022 359 T CB 1.484 70.353 68.868 0.002 0.000 1.485 359 T HN 0.963 nan 8.240 nan 0.000 0.494 360 G N 0.650 109.471 108.800 0.035 0.000 2.509 360 G HA2 0.710 4.668 3.960 -0.002 0.000 0.328 360 G HA3 0.710 4.668 3.960 -0.002 0.000 0.328 360 G C -0.682 174.007 174.900 -0.351 0.000 1.194 360 G CA -0.189 44.940 45.100 0.048 0.000 0.967 360 G HN 0.810 nan 8.290 nan 0.000 0.488 361 S N -1.963 113.640 115.700 -0.161 0.000 2.880 361 S HA 0.686 5.154 4.470 -0.002 0.000 0.308 361 S C -1.240 173.312 174.600 -0.080 0.000 1.195 361 S CA -0.650 57.372 58.200 -0.296 0.000 0.866 361 S CB 0.315 63.518 63.200 0.004 0.000 1.254 361 S HN 0.401 nan 8.310 nan 0.000 0.571 362 Y N 1.655 122.046 120.300 0.152 0.000 2.344 362 Y HA 0.406 4.955 4.550 -0.002 0.000 0.330 362 Y C 1.216 176.929 175.900 -0.311 0.000 1.330 362 Y CA 0.218 58.291 58.100 -0.044 0.000 1.479 362 Y CB 0.142 38.421 38.460 -0.301 0.000 1.428 362 Y HN 0.889 nan 8.280 nan 0.000 0.544 363 N N 1.319 119.866 118.700 -0.257 0.000 2.740 363 N HA -0.262 4.477 4.740 -0.002 0.000 0.248 363 N C -0.871 174.315 175.510 -0.541 0.000 1.062 363 N CA 0.809 53.517 53.050 -0.570 0.000 0.704 363 N CB -1.366 36.480 38.487 -1.069 0.000 0.968 363 N HN 0.691 nan 8.380 nan 0.000 0.547 364 N N -1.276 117.330 118.700 -0.156 0.000 2.708 364 N HA -0.238 4.501 4.740 -0.002 0.000 0.251 364 N C -1.082 174.563 175.510 0.224 0.000 1.017 364 N CA 1.271 54.335 53.050 0.023 0.000 0.742 364 N CB -1.106 37.392 38.487 0.018 0.000 0.943 364 N HN 0.342 nan 8.380 nan 0.000 0.539 365 F N 0.492 120.460 119.950 0.030 0.000 2.422 365 F HA 0.579 5.105 4.527 -0.002 0.000 0.333 365 F C 0.738 176.559 175.800 0.035 0.000 1.095 365 F CA -1.557 56.416 58.000 -0.044 0.000 1.038 365 F CB 0.693 39.655 39.000 -0.064 0.000 1.156 365 F HN 0.001 nan 8.300 nan 0.000 0.483 366 F N 1.134 121.085 119.950 0.000 0.000 2.620 366 F HA 0.849 5.375 4.527 -0.002 0.000 0.320 366 F C -0.910 174.764 175.800 -0.211 0.000 1.069 366 F CA -1.319 56.618 58.000 -0.105 0.000 0.953 366 F CB 1.479 40.405 39.000 -0.123 0.000 1.322 366 F HN 0.228 nan 8.300 nan 0.000 0.479 367 R N 2.365 122.812 120.500 -0.088 0.000 2.740 367 R HA 0.652 4.991 4.340 -0.002 0.000 0.282 367 R C -1.222 174.893 176.300 -0.309 0.000 0.969 367 R CA -1.056 54.843 56.100 -0.334 0.000 0.918 367 R CB 2.393 32.483 30.300 -0.350 0.000 1.175 367 R HN 0.761 nan 8.270 nan 0.000 0.464 368 M N 2.825 122.108 119.600 -0.528 0.000 2.259 368 M HA 0.454 4.933 4.480 -0.002 0.000 0.304 368 M C -1.306 174.649 176.300 -0.574 0.000 1.019 368 M CA -0.545 54.575 55.300 -0.299 0.000 0.922 368 M CB 1.685 34.258 32.600 -0.045 0.000 1.600 368 M HN 0.394 nan 8.290 nan 0.000 0.433 369 F N 1.063 120.929 119.950 -0.139 0.000 2.467 369 F HA 0.335 4.860 4.527 -0.002 0.000 0.336 369 F C 0.384 176.062 175.800 -0.203 0.000 1.123 369 F CA -0.842 57.003 58.000 -0.259 0.000 0.964 369 F CB 1.249 39.812 39.000 -0.727 0.000 1.136 369 F HN 0.443 nan 8.300 nan 0.000 0.447 370 D N 3.317 123.759 120.400 0.070 0.000 2.396 370 D HA 0.190 4.829 4.640 -0.002 0.000 0.225 370 D C 1.009 177.366 176.300 0.095 0.000 1.121 370 D CA -0.205 53.839 54.000 0.075 0.000 0.853 370 D CB 0.802 41.651 40.800 0.082 0.000 1.043 370 D HN 0.597 nan 8.370 nan 0.000 0.500 371 R N 2.612 123.151 120.500 0.066 0.000 2.293 371 R HA -0.088 4.251 4.340 -0.002 0.000 0.219 371 R C 1.012 177.377 176.300 0.109 0.000 1.091 371 R CA 0.769 56.939 56.100 0.117 0.000 1.004 371 R CB 0.245 30.593 30.300 0.080 0.000 0.865 371 R HN 0.420 nan 8.270 nan 0.000 0.469 372 N N -0.553 118.198 118.700 0.085 0.000 2.433 372 N HA -0.071 4.668 4.740 -0.002 0.000 0.213 372 N C 1.676 177.228 175.510 0.069 0.000 1.032 372 N CA 0.975 54.066 53.050 0.069 0.000 1.047 372 N CB -0.960 37.560 38.487 0.055 0.000 1.293 372 N HN -0.130 nan 8.380 nan 0.000 0.524 373 T N 0.946 115.538 114.554 0.063 0.000 2.760 373 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 373 T C 0.414 175.157 174.700 0.072 0.000 1.047 373 T CA 1.514 63.648 62.100 0.056 0.000 1.139 373 T CB -0.028 68.869 68.868 0.048 0.000 0.855 373 T HN 0.188 nan 8.240 nan 0.000 0.471 374 K N -0.416 120.049 120.400 0.109 0.000 3.553 374 K HA -0.114 4.204 4.320 -0.002 0.000 0.303 374 K C 0.132 176.821 176.600 0.148 0.000 1.327 374 K CA 0.869 57.247 56.287 0.151 0.000 0.983 374 K CB -1.311 31.248 32.500 0.099 0.000 1.275 374 K HN 0.538 nan 8.250 nan 0.000 0.453 375 R N 1.592 122.151 120.500 0.097 0.000 2.500 375 R HA 0.327 4.665 4.340 -0.002 0.000 0.275 375 R C 0.080 176.401 176.300 0.035 0.000 1.051 375 R CA -0.133 56.001 56.100 0.058 0.000 1.088 375 R CB 0.541 30.855 30.300 0.024 0.000 1.063 375 R HN 0.181 nan 8.270 nan 0.000 0.511 376 D N 0.456 120.833 120.400 -0.038 0.000 2.879 376 D HA 0.446 5.085 4.640 -0.002 0.000 0.236 376 D C -0.400 175.748 176.300 -0.253 0.000 1.171 376 D CA -0.663 53.204 54.000 -0.221 0.000 0.868 376 D CB 1.147 41.751 40.800 -0.326 0.000 1.598 376 D HN 0.321 nan 8.370 nan 0.000 0.497 377 I N -0.060 120.317 120.570 -0.323 0.000 2.947 377 I HA 0.617 4.786 4.170 -0.002 0.000 0.314 377 I C -0.208 175.656 176.117 -0.423 0.000 1.028 377 I CA -0.963 60.159 61.300 -0.296 0.000 1.077 377 I CB 2.232 40.103 38.000 -0.215 0.000 1.274 377 I HN 0.316 nan 8.210 nan 0.000 0.485 378 T N 3.904 118.190 114.554 -0.446 0.000 2.890 378 T HA 0.606 4.954 4.350 -0.002 0.000 0.295 378 T C -0.500 173.757 174.700 -0.740 0.000 0.993 378 T CA -0.413 61.342 62.100 -0.575 0.000 0.979 378 T CB 0.967 69.535 68.868 -0.501 0.000 0.967 378 T HN 0.271 nan 8.240 nan 0.000 0.441 379 L N 2.098 122.708 121.223 -1.022 0.000 2.286 379 L HA 0.716 5.054 4.340 -0.002 0.000 0.265 379 L C 0.049 176.344 176.870 -0.959 0.000 1.012 379 L CA -1.034 53.131 54.840 -1.125 0.000 0.818 379 L CB 2.037 43.216 42.059 -1.466 0.000 1.337 379 L HN 0.532 nan 8.230 nan 0.000 0.438 380 E N 0.537 120.419 120.200 -0.530 0.000 2.248 380 E HA 0.602 4.951 4.350 -0.002 0.000 0.267 380 E C -1.419 175.177 176.600 -0.007 0.000 0.877 380 E CA -0.844 55.523 56.400 -0.055 0.000 0.759 380 E CB 2.099 31.865 29.700 0.110 0.000 1.182 380 E HN 0.635 nan 8.360 nan 0.000 0.418 381 A N 3.415 126.273 122.820 0.063 0.000 2.478 381 A HA 0.445 4.763 4.320 -0.002 0.000 0.327 381 A C -0.622 176.776 177.584 -0.309 0.000 1.431 381 A CA -0.350 51.522 52.037 -0.274 0.000 1.014 381 A CB 0.636 19.370 19.000 -0.443 0.000 1.143 381 A HN 0.295 nan 8.150 nan 0.000 0.532 382 S N 1.648 117.306 115.700 -0.070 0.000 2.677 382 S HA 0.376 4.845 4.470 -0.002 0.000 0.283 382 S C 0.900 175.728 174.600 0.380 0.000 1.159 382 S CA -0.673 57.624 58.200 0.162 0.000 1.001 382 S CB 1.017 64.279 63.200 0.103 0.000 1.032 382 S HN 0.827 nan 8.310 nan 0.000 0.487 383 R N 3.023 123.812 120.500 0.483 0.000 2.070 383 R HA 0.091 4.430 4.340 -0.002 0.000 0.227 383 R C -0.056 176.305 176.300 0.102 0.000 1.147 383 R CA 1.221 57.541 56.100 0.367 0.000 0.924 383 R CB -0.246 30.221 30.300 0.278 0.000 0.827 383 R HN 0.673 nan 8.270 nan 0.000 0.431 384 E N 0.920 121.174 120.200 0.091 0.000 1.775 384 E HA 0.034 4.383 4.350 -0.002 0.000 0.266 384 E C -0.340 176.277 176.600 0.028 0.000 1.191 384 E CA 0.064 56.483 56.400 0.030 0.000 1.048 384 E CB 0.232 29.951 29.700 0.032 0.000 1.081 384 E HN 0.339 nan 8.360 nan 0.000 0.434 385 N N 2.248 120.948 118.700 -0.000 0.000 2.395 385 N HA -0.056 4.683 4.740 -0.002 0.000 0.334 385 N C -1.133 174.361 175.510 -0.027 0.000 1.004 385 N CA 0.059 53.109 53.050 0.001 0.000 1.351 385 N CB 0.245 38.753 38.487 0.035 0.000 2.253 385 N HN 0.247 nan 8.380 nan 0.000 1.053 386 N N 0.355 119.008 118.700 -0.077 0.000 2.369 386 N HA 0.322 5.061 4.740 -0.002 0.000 0.287 386 N C -1.461 173.783 175.510 -0.443 0.000 1.067 386 N CA -0.547 52.418 53.050 -0.142 0.000 0.888 386 N CB 1.976 40.471 38.487 0.012 0.000 1.616 386 N HN -0.117 nan 8.380 nan 0.000 0.482 387 K N 0.934 121.132 120.400 -0.336 0.000 2.258 387 K HA 0.612 4.931 4.320 -0.002 0.000 0.236 387 K C -2.544 173.903 176.600 -0.256 0.000 1.008 387 K CA -2.243 53.803 56.287 -0.403 0.000 0.869 387 K CB 0.547 32.935 32.500 -0.187 0.000 1.171 387 K HN 0.272 nan 8.250 nan 0.000 0.447 388 P HA -0.152 nan 4.420 nan 0.000 0.262 388 P C -0.005 177.379 177.300 0.139 0.000 1.151 388 P CA 0.857 64.036 63.100 0.132 0.000 0.757 388 P CB 0.235 31.990 31.700 0.091 0.000 0.754 389 R N -0.066 120.565 120.500 0.218 0.000 3.973 389 R HA -0.245 4.093 4.340 -0.002 0.000 0.322 389 R C -0.146 176.234 176.300 0.134 0.000 1.238 389 R CA 1.256 57.454 56.100 0.165 0.000 0.937 389 R CB -3.275 27.085 30.300 0.101 0.000 1.340 389 R HN 0.444 nan 8.270 nan 0.000 0.552 390 T N 1.533 116.171 114.554 0.140 0.000 2.851 390 T HA 0.417 4.766 4.350 -0.002 0.000 0.298 390 T C 0.489 175.260 174.700 0.118 0.000 0.977 390 T CA -0.302 61.851 62.100 0.088 0.000 1.126 390 T CB 0.963 69.850 68.868 0.031 0.000 0.916 390 T HN 0.194 nan 8.240 nan 0.000 0.529 391 V N 6.772 126.727 119.914 0.069 0.000 2.715 391 V HA 0.198 4.317 4.120 -0.002 0.000 0.299 391 V C 0.740 176.857 176.094 0.038 0.000 1.054 391 V CA -0.462 61.875 62.300 0.061 0.000 1.077 391 V CB 0.547 32.383 31.823 0.022 0.000 0.972 391 V HN 0.707 nan 8.190 nan 0.000 0.484 392 L N 4.094 125.333 121.223 0.027 0.000 2.367 392 L HA 0.336 4.674 4.340 -0.002 0.000 0.275 392 L C 0.555 177.379 176.870 -0.077 0.000 1.129 392 L CA -0.173 54.637 54.840 -0.051 0.000 0.839 392 L CB 0.353 42.320 42.059 -0.154 0.000 1.133 392 L HN 0.600 nan 8.230 nan 0.000 0.453 393 K N 5.304 125.646 120.400 -0.097 0.000 2.273 393 K HA 0.230 4.549 4.320 -0.002 0.000 0.287 393 K C -2.128 174.371 176.600 -0.168 0.000 1.089 393 K CA -1.680 54.543 56.287 -0.107 0.000 0.909 393 K CB 0.687 33.136 32.500 -0.086 0.000 1.123 393 K HN 0.289 nan 8.250 nan 0.000 0.473 394 P HA -0.086 nan 4.420 nan 0.000 0.261 394 P C -0.652 176.493 177.300 -0.260 0.000 1.173 394 P CA 0.342 63.302 63.100 -0.234 0.000 0.760 394 P CB 0.584 32.178 31.700 -0.177 0.000 0.783 395 R N 2.572 122.843 120.500 -0.382 0.000 2.549 395 R HA 0.545 4.884 4.340 -0.002 0.000 0.267 395 R C 0.341 176.438 176.300 -0.339 0.000 1.045 395 R CA -0.656 55.200 56.100 -0.407 0.000 1.115 395 R CB 1.246 31.097 30.300 -0.748 0.000 1.121 395 R HN 0.520 nan 8.270 nan 0.000 0.543 396 K N 0.311 120.560 120.400 -0.252 0.000 2.502 396 K HA 0.420 4.739 4.320 -0.002 0.000 0.257 396 K C -1.485 175.028 176.600 -0.146 0.000 0.938 396 K CA -0.637 55.544 56.287 -0.178 0.000 0.819 396 K CB 2.170 34.596 32.500 -0.123 0.000 1.333 396 K HN 0.258 nan 8.250 nan 0.000 0.434 397 V N 2.937 122.755 119.914 -0.160 0.000 2.628 397 V HA 0.405 4.524 4.120 -0.002 0.000 0.306 397 V C 0.220 176.210 176.094 -0.174 0.000 1.045 397 V CA -0.827 61.336 62.300 -0.229 0.000 0.905 397 V CB 1.456 32.928 31.823 -0.586 0.000 0.997 397 V HN 0.949 nan 8.190 nan 0.000 0.436 398 C N 2.143 121.357 119.300 -0.144 0.000 2.555 398 C HA 0.875 5.334 4.460 -0.002 0.000 0.364 398 C C 0.929 175.878 174.990 -0.068 0.000 2.249 398 C CA -0.275 58.694 59.018 -0.083 0.000 1.843 398 C CB 0.822 28.527 27.740 -0.058 0.000 1.954 398 C HN 0.998 nan 8.230 nan 0.000 0.458 399 A N 0.079 122.881 122.820 -0.029 0.000 2.281 399 A HA 0.520 4.839 4.320 -0.002 0.000 0.329 399 A C 0.941 178.523 177.584 -0.003 0.000 1.122 399 A CA -0.158 51.879 52.037 -0.001 0.000 0.850 399 A CB 0.155 19.160 19.000 0.008 0.000 1.207 399 A HN 0.825 nan 8.150 nan 0.000 0.495 400 S N -0.184 115.524 115.700 0.013 0.000 2.559 400 S HA -0.041 4.428 4.470 -0.002 0.000 0.250 400 S C 1.318 175.920 174.600 0.004 0.000 0.977 400 S CA 1.413 59.621 58.200 0.013 0.000 0.958 400 S CB -0.180 63.031 63.200 0.019 0.000 0.751 400 S HN 1.066 nan 8.310 nan 0.000 0.534 401 G N 0.941 109.740 108.800 -0.001 0.000 2.619 401 G HA2 0.178 4.136 3.960 -0.002 0.000 0.201 401 G HA3 0.178 4.136 3.960 -0.002 0.000 0.201 401 G C -0.292 174.604 174.900 -0.007 0.000 1.188 401 G CA -0.669 44.430 45.100 -0.003 0.000 0.663 401 G HN 0.427 nan 8.290 nan 0.000 0.757 402 K N 0.950 121.345 120.400 -0.008 0.000 2.295 402 K HA 0.547 4.865 4.320 -0.002 0.000 0.270 402 K C 0.028 176.618 176.600 -0.017 0.000 1.011 402 K CA -0.141 56.139 56.287 -0.011 0.000 0.953 402 K CB 1.531 34.025 32.500 -0.011 0.000 0.956 402 K HN 0.186 nan 8.250 nan 0.000 0.477 403 R N 1.083 121.573 120.500 -0.017 0.000 2.856 403 R HA 0.435 4.774 4.340 -0.002 0.000 0.258 403 R C -0.867 175.419 176.300 -0.022 0.000 1.066 403 R CA -0.703 55.384 56.100 -0.021 0.000 1.045 403 R CB 1.125 31.414 30.300 -0.018 0.000 1.178 403 R HN 0.722 nan 8.270 nan 0.000 0.499 404 K N 0.314 120.698 120.400 -0.026 0.000 2.533 404 K HA 0.220 4.539 4.320 -0.002 0.000 0.284 404 K C -1.461 175.123 176.600 -0.027 0.000 1.025 404 K CA -1.029 55.242 56.287 -0.026 0.000 0.900 404 K CB 1.601 34.083 32.500 -0.030 0.000 1.519 404 K HN 0.524 nan 8.250 nan 0.000 0.432 405 K N 1.728 122.113 120.400 -0.026 0.000 2.402 405 K HA 0.041 4.360 4.320 -0.002 0.000 0.285 405 K C -0.889 175.692 176.600 -0.032 0.000 1.054 405 K CA 0.132 56.403 56.287 -0.027 0.000 1.001 405 K CB -0.087 32.398 32.500 -0.025 0.000 0.946 405 K HN 0.531 nan 8.250 nan 0.000 0.473 406 D N 1.453 121.835 120.400 -0.031 0.000 2.751 406 D HA -0.178 4.461 4.640 -0.002 0.000 0.233 406 D C -0.742 175.532 176.300 -0.044 0.000 1.149 406 D CA 1.250 55.229 54.000 -0.035 0.000 0.682 406 D CB -0.511 40.266 40.800 -0.039 0.000 1.068 406 D HN 0.774 nan 8.370 nan 0.000 0.429 407 E N -0.287 119.889 120.200 -0.040 0.000 2.288 407 E HA 0.642 4.991 4.350 -0.002 0.000 0.268 407 E C -0.249 176.329 176.600 -0.036 0.000 0.885 407 E CA -0.842 55.529 56.400 -0.048 0.000 0.767 407 E CB 2.803 32.471 29.700 -0.055 0.000 1.220 407 E HN 0.172 nan 8.360 nan 0.000 0.427 408 I N 0.965 121.517 120.570 -0.031 0.000 2.525 408 I HA 0.348 4.517 4.170 -0.002 0.000 0.301 408 I C -0.348 175.731 176.117 -0.063 0.000 0.992 408 I CA -0.282 61.003 61.300 -0.024 0.000 1.162 408 I CB 1.640 39.653 38.000 0.022 0.000 1.332 408 I HN 0.429 nan 8.210 nan 0.000 0.458 409 S N 4.055 119.720 115.700 -0.058 0.000 2.584 409 S HA 0.209 4.677 4.470 -0.002 0.000 0.273 409 S C 1.099 175.650 174.600 -0.082 0.000 1.311 409 S CA -0.689 57.471 58.200 -0.067 0.000 1.034 409 S CB 1.563 64.741 63.200 -0.037 0.000 0.939 409 S HN 0.547 nan 8.310 nan 0.000 0.513 410 V N 3.635 123.495 119.914 -0.089 0.000 2.324 410 V HA -0.153 3.965 4.120 -0.002 0.000 0.250 410 V C 1.757 177.875 176.094 0.039 0.000 1.060 410 V CA 2.162 64.432 62.300 -0.049 0.000 1.042 410 V CB -0.608 31.229 31.823 0.024 0.000 0.650 410 V HN 0.831 nan 8.190 nan 0.000 0.450 411 D N -0.158 120.259 120.400 0.028 0.000 2.378 411 D HA -0.033 4.605 4.640 -0.002 0.000 0.227 411 D C 1.855 178.174 176.300 0.032 0.000 1.012 411 D CA 0.976 55.003 54.000 0.045 0.000 0.905 411 D CB 0.221 41.034 40.800 0.023 0.000 0.895 411 D HN 0.490 nan 8.370 nan 0.000 0.532 412 S N -0.339 115.359 115.700 -0.004 0.000 2.526 412 S HA 0.145 4.614 4.470 -0.002 0.000 0.220 412 S C 1.018 175.575 174.600 -0.072 0.000 1.017 412 S CA -0.403 57.781 58.200 -0.026 0.000 0.930 412 S CB 0.997 64.174 63.200 -0.039 0.000 0.856 412 S HN 0.166 nan 8.310 nan 0.000 0.497 413 L N 2.957 124.112 121.223 -0.113 0.000 2.525 413 L HA 0.135 4.474 4.340 -0.002 0.000 0.278 413 L C 0.183 176.873 176.870 -0.299 0.000 1.218 413 L CA 0.058 54.718 54.840 -0.300 0.000 0.878 413 L CB 0.137 41.926 42.059 -0.450 0.000 1.127 413 L HN 0.091 nan 8.230 nan 0.000 0.492 414 D N 2.696 122.902 120.400 -0.322 0.000 2.396 414 D HA 0.129 4.768 4.640 -0.002 0.000 0.225 414 D C 0.502 176.681 176.300 -0.201 0.000 1.121 414 D CA -0.261 53.642 54.000 -0.161 0.000 0.853 414 D CB 0.685 41.423 40.800 -0.102 0.000 1.043 414 D HN 0.236 nan 8.370 nan 0.000 0.500 415 F N 1.994 121.942 119.950 -0.004 0.000 2.771 415 F HA 0.026 4.552 4.527 -0.002 0.000 0.299 415 F C 2.005 177.918 175.800 0.189 0.000 1.177 415 F CA 0.088 58.107 58.000 0.032 0.000 1.450 415 F CB -0.035 38.839 39.000 -0.211 0.000 1.114 415 F HN 0.327 nan 8.300 nan 0.000 0.587 416 N N 0.346 119.176 118.700 0.216 0.000 2.416 416 N HA -0.038 4.701 4.740 -0.002 0.000 0.177 416 N C 0.411 176.000 175.510 0.131 0.000 1.036 416 N CA 0.559 53.708 53.050 0.165 0.000 0.901 416 N CB -0.018 38.531 38.487 0.103 0.000 0.976 416 N HN 0.244 nan 8.380 nan 0.000 0.444 417 K N 2.306 122.768 120.400 0.104 0.000 2.333 417 K HA 0.090 4.408 4.320 -0.002 0.000 0.241 417 K C -0.134 176.513 176.600 0.079 0.000 1.193 417 K CA -0.117 56.204 56.287 0.057 0.000 1.142 417 K CB 0.174 32.666 32.500 -0.014 0.000 1.731 417 K HN 0.211 nan 8.250 nan 0.000 0.344 418 K N 1.070 121.521 120.400 0.085 0.000 2.130 418 K HA 0.368 4.686 4.320 -0.002 0.000 0.268 418 K C -0.348 176.231 176.600 -0.036 0.000 0.983 418 K CA -0.589 55.706 56.287 0.013 0.000 0.893 418 K CB 1.373 33.827 32.500 -0.076 0.000 1.066 418 K HN 0.141 nan 8.250 nan 0.000 0.450 419 I N 4.994 125.594 120.570 0.049 0.000 2.347 419 I HA 0.071 4.240 4.170 -0.002 0.000 0.283 419 I C 0.744 176.841 176.117 -0.034 0.000 1.058 419 I CA -0.502 60.809 61.300 0.018 0.000 1.202 419 I CB 0.637 38.700 38.000 0.105 0.000 1.386 419 I HN 0.619 nan 8.210 nan 0.000 0.475 420 L N 4.781 125.768 121.223 -0.393 0.000 2.298 420 L HA 0.118 4.457 4.340 -0.002 0.000 0.209 420 L C 0.361 176.904 176.870 -0.545 0.000 1.084 420 L CA 0.536 54.988 54.840 -0.647 0.000 0.816 420 L CB -0.212 41.242 42.059 -1.008 0.000 0.967 420 L HN 0.573 nan 8.230 nan 0.000 0.460 421 H N -0.220 118.822 119.070 -0.047 0.000 2.589 421 H HA 0.494 5.048 4.556 -0.002 0.000 0.335 421 H C -0.747 174.536 175.328 -0.075 0.000 1.019 421 H CA -0.268 55.749 56.048 -0.050 0.000 1.213 421 H CB 1.985 31.705 29.762 -0.070 0.000 1.472 421 H HN -0.202 nan 8.280 nan 0.000 0.508 422 T N 1.384 115.958 114.554 0.033 0.000 2.916 422 T HA 0.739 5.087 4.350 -0.002 0.000 0.305 422 T C -1.285 173.416 174.700 0.001 0.000 1.119 422 T CA -0.542 61.521 62.100 -0.060 0.000 1.008 422 T CB 1.482 70.286 68.868 -0.107 0.000 1.129 422 T HN 0.801 nan 8.240 nan 0.000 0.480 423 A N 2.909 125.716 122.820 -0.021 0.000 2.498 423 A HA 0.749 5.067 4.320 -0.002 0.000 0.298 423 A C -1.854 175.933 177.584 0.338 0.000 1.075 423 A CA -0.751 51.373 52.037 0.145 0.000 0.714 423 A CB 1.459 20.457 19.000 -0.002 0.000 1.299 423 A HN 0.748 nan 8.150 nan 0.000 0.407 424 W N 3.344 124.859 121.300 0.359 0.000 2.587 424 W HA 0.334 4.992 4.660 -0.002 0.000 0.324 424 W C -0.143 176.464 176.519 0.147 0.000 1.040 424 W CA -0.422 57.105 57.345 0.304 0.000 1.222 424 W CB 0.913 30.514 29.460 0.236 0.000 1.381 424 W HN 0.895 nan 8.180 nan 0.000 0.483 425 H N 7.447 126.471 119.070 -0.076 0.000 3.038 425 H HA -0.049 4.506 4.556 -0.002 0.000 0.338 425 H C -1.301 173.990 175.328 -0.061 0.000 1.041 425 H CA 0.278 55.882 56.048 -0.740 0.000 1.394 425 H CB 1.353 30.786 29.762 -0.548 0.000 1.357 425 H HN 0.174 nan 8.280 nan 0.000 0.600 426 P HA -0.053 nan 4.420 nan 0.000 0.226 426 P C 0.305 177.593 177.300 -0.021 0.000 1.153 426 P CA 1.253 64.297 63.100 -0.092 0.000 0.777 426 P CB 0.530 32.137 31.700 -0.156 0.000 0.794 427 K N -2.017 118.557 120.400 0.291 0.000 2.589 427 K HA 0.190 4.509 4.320 -0.002 0.000 0.218 427 K C 0.412 177.104 176.600 0.153 0.000 1.468 427 K CA 0.186 56.583 56.287 0.182 0.000 1.002 427 K CB 0.995 33.586 32.500 0.153 0.000 1.200 427 K HN -0.010 nan 8.250 nan 0.000 0.614 428 E N 0.358 120.652 120.200 0.155 0.000 2.299 428 E HA 0.279 4.628 4.350 -0.002 0.000 0.265 428 E C -0.879 175.863 176.600 0.235 0.000 0.911 428 E CA -0.739 55.633 56.400 -0.045 0.000 0.789 428 E CB 1.136 30.549 29.700 -0.478 0.000 1.246 428 E HN -0.062 nan 8.360 nan 0.000 0.427 429 N N 1.657 120.486 118.700 0.216 0.000 2.971 429 N HA 0.200 4.938 4.740 -0.002 0.000 0.294 429 N C -0.533 175.152 175.510 0.292 0.000 1.210 429 N CA 0.382 53.660 53.050 0.379 0.000 1.157 429 N CB -0.282 38.197 38.487 -0.014 0.000 1.450 429 N HN 0.325 nan 8.380 nan 0.000 0.527 430 I N 1.353 122.065 120.570 0.238 0.000 2.582 430 I HA 0.471 4.639 4.170 -0.002 0.000 0.292 430 I C -0.290 175.808 176.117 -0.032 0.000 1.066 430 I CA -0.681 60.696 61.300 0.127 0.000 1.053 430 I CB 2.236 40.245 38.000 0.016 0.000 1.241 430 I HN -0.037 nan 8.210 nan 0.000 0.421 431 I N 3.869 124.392 120.570 -0.078 0.000 2.722 431 I HA 0.586 4.755 4.170 -0.002 0.000 0.295 431 I C -0.736 175.234 176.117 -0.245 0.000 1.161 431 I CA -0.522 60.602 61.300 -0.294 0.000 1.032 431 I CB 2.423 39.939 38.000 -0.807 0.000 1.244 431 I HN 0.639 nan 8.210 nan 0.000 0.421 432 A N 6.208 128.895 122.820 -0.222 0.000 2.304 432 A HA 0.794 5.112 4.320 -0.002 0.000 0.314 432 A C -1.324 176.043 177.584 -0.363 0.000 1.187 432 A CA -0.439 51.379 52.037 -0.365 0.000 0.810 432 A CB 1.240 19.950 19.000 -0.483 0.000 1.183 432 A HN 0.368 nan 8.150 nan 0.000 0.487 433 V N 2.302 121.980 119.914 -0.392 0.000 2.443 433 V HA 0.635 4.753 4.120 -0.002 0.000 0.293 433 V C 0.405 176.416 176.094 -0.138 0.000 1.021 433 V CA -0.405 61.704 62.300 -0.319 0.000 0.848 433 V CB 1.434 32.982 31.823 -0.459 0.000 0.998 433 V HN 1.164 nan 8.190 nan 0.000 0.424 434 A N 3.663 126.435 122.820 -0.081 0.000 2.301 434 A HA 0.789 5.108 4.320 -0.002 0.000 0.298 434 A C 0.166 177.777 177.584 0.045 0.000 1.185 434 A CA -0.208 51.829 52.037 -0.001 0.000 0.830 434 A CB 0.912 19.929 19.000 0.028 0.000 1.112 434 A HN 0.682 nan 8.150 nan 0.000 0.508 435 T N 1.363 115.982 114.554 0.107 0.000 2.940 435 T HA 0.360 4.709 4.350 -0.002 0.000 0.288 435 T C 1.711 176.458 174.700 0.079 0.000 1.033 435 T CA 0.193 62.366 62.100 0.122 0.000 1.033 435 T CB 1.420 70.448 68.868 0.265 0.000 1.079 435 T HN 0.726 nan 8.240 nan 0.000 0.496 436 T N 2.929 117.519 114.554 0.060 0.000 2.567 436 T HA -0.232 4.116 4.350 -0.002 0.000 0.261 436 T C 1.882 176.605 174.700 0.037 0.000 1.123 436 T CA 2.435 64.562 62.100 0.044 0.000 1.166 436 T CB -0.360 68.533 68.868 0.042 0.000 0.860 436 T HN 0.771 nan 8.240 nan 0.000 0.436 437 N N 1.078 119.802 118.700 0.040 0.000 2.402 437 N HA 0.025 4.764 4.740 -0.002 0.000 0.174 437 N C 0.519 176.022 175.510 -0.010 0.000 1.027 437 N CA 0.331 53.391 53.050 0.016 0.000 0.891 437 N CB -0.253 38.244 38.487 0.017 0.000 1.016 437 N HN 0.370 nan 8.380 nan 0.000 0.439 438 N N 0.389 119.084 118.700 -0.008 0.000 2.563 438 N HA 0.399 5.137 4.740 -0.002 0.000 0.288 438 N C -1.145 174.282 175.510 -0.137 0.000 1.246 438 N CA -0.569 52.410 53.050 -0.118 0.000 0.946 438 N CB 1.464 39.794 38.487 -0.262 0.000 1.213 438 N HN 0.105 nan 8.380 nan 0.000 0.578 439 L N 1.057 122.095 121.223 -0.308 0.000 2.406 439 L HA 0.425 4.764 4.340 -0.002 0.000 0.270 439 L C -1.763 174.791 176.870 -0.526 0.000 0.982 439 L CA -0.511 54.142 54.840 -0.311 0.000 0.843 439 L CB 0.451 42.326 42.059 -0.307 0.000 1.225 439 L HN 0.356 nan 8.230 nan 0.000 0.412 440 Y N 5.105 125.121 120.300 -0.474 0.000 2.352 440 Y HA 0.635 5.184 4.550 -0.002 0.000 0.326 440 Y C 0.137 175.438 175.900 -0.999 0.000 1.166 440 Y CA -0.571 57.053 58.100 -0.793 0.000 1.182 440 Y CB 1.509 39.411 38.460 -0.929 0.000 1.216 440 Y HN 0.371 nan 8.280 nan 0.000 0.474 441 I N 4.124 124.115 120.570 -0.965 0.000 2.439 441 I HA 0.292 4.461 4.170 -0.002 0.000 0.285 441 I C -1.447 174.214 176.117 -0.761 0.000 1.021 441 I CA -0.567 60.286 61.300 -0.744 0.000 1.091 441 I CB 0.896 38.606 38.000 -0.483 0.000 1.242 441 I HN 0.346 nan 8.210 nan 0.000 0.439 442 F N 4.561 124.421 119.950 -0.149 0.000 2.495 442 F HA 0.589 5.114 4.527 -0.002 0.000 0.327 442 F C 0.166 176.085 175.800 0.199 0.000 1.103 442 F CA -0.712 57.294 58.000 0.011 0.000 0.949 442 F CB 1.798 40.798 39.000 -0.001 0.000 1.142 442 F HN 0.404 nan 8.300 nan 0.000 0.457 443 Q N 0.697 120.773 119.800 0.460 0.000 2.462 443 Q HA 0.507 4.846 4.340 -0.002 0.000 0.285 443 Q C -1.859 174.240 176.000 0.164 0.000 1.035 443 Q CA -1.219 54.784 55.803 0.333 0.000 0.799 443 Q CB 2.795 31.630 28.738 0.163 0.000 1.452 443 Q HN 0.573 nan 8.270 nan 0.000 0.404 444 D N 0.083 120.431 120.400 -0.086 0.000 2.388 444 D HA 0.461 5.100 4.640 -0.002 0.000 0.254 444 D C -0.630 175.616 176.300 -0.089 0.000 1.111 444 D CA -0.410 53.470 54.000 -0.201 0.000 0.993 444 D CB 0.796 41.347 40.800 -0.415 0.000 1.118 444 D HN 0.691 nan 8.370 nan 0.000 0.502 445 K N -0.081 120.269 120.400 -0.082 0.000 2.143 445 K HA 0.591 4.910 4.320 -0.002 0.000 0.272 445 K C -0.442 176.121 176.600 -0.063 0.000 1.001 445 K CA -0.737 55.520 56.287 -0.050 0.000 0.915 445 K CB 1.358 nan 32.500 nan 0.000 1.047 445 K HN 0.437 nan 8.250 nan 0.000 0.458 446 V N 0.000 119.883 119.914 -0.052 0.000 2.409 446 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 446 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 446 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 446 V HN 0.000 nan 8.190 nan 0.000 0.556