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 3a9u_1_A DATA FIRST_RESID 6 DATA SEQUENCE EFIFRSKLPD IYIPKNLPLH SYVLENLSNH SSKPCLINGA NGDVYTYADV DATA SEQUENCE ELTARRVASG LNKIGIQQGD VIMLFLPSSP EFVLAFLGAS HRGAIITAAN DATA SEQUENCE PFSTPAELAK HAKASRAKLL ITQACYYEKV KDFAREXDVK VMCVDSAPDG DATA SEQUENCE CLHFSELTQA DENEAPQVDI SPDDVVALPY SSGTTGLPKG VMLTHKGLIT DATA SEQUENCE SVAQQVDGDN PNLYFHSEDV ILCVLPMFHI YALNSIMLCG LRVGAPILIM DATA SEQUENCE PKFEIGSLLG LIEKYKVSIA PVVPPVMMSI AKSPDLDKHD LSSLRMIKSX DATA SEQUENCE XXXXXXELED TVRAKFPQAR LGQGYGMTEA GPVLAMCLAF AKEPFDIKPG DATA SEQUENCE ACGTVVRNAE MKIVDPETGA SLPRNQPGEI CIRGDQIMKG YLNDPEATSR DATA SEQUENCE TIDKEGWLHT GDIGYIDDDD ELFIVDRLKE LIKYKGFQVA PAELEALLIA DATA SEQUENCE HPEISDAAVV GLKDEDAGEV PVAFVVKSEK SQATEDEIKQ YISKQVIFYK DATA SEQUENCE RIKRVFFIEA IPKAPSGKIL RKNLKEKLAG I 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.355 176.600 -0.408 0.000 1.382 6 E CA 0.000 56.225 56.400 -0.292 0.000 0.976 6 E CB 0.000 29.626 29.700 -0.124 0.000 0.812 7 F N 1.487 121.352 119.950 -0.143 0.000 2.423 7 F HA 0.452 4.979 4.527 -0.000 0.000 0.356 7 F C 0.337 175.863 175.800 -0.456 0.000 1.170 7 F CA -0.603 57.219 58.000 -0.296 0.000 1.163 7 F CB 0.487 39.368 39.000 -0.197 0.000 1.318 7 F HN 0.359 nan 8.300 nan 0.000 0.569 8 I N 4.154 124.537 120.570 -0.311 0.000 2.331 8 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 8 I C -0.235 175.658 176.117 -0.373 0.000 0.998 8 I CA -0.966 60.225 61.300 -0.181 0.000 1.267 8 I CB 0.495 38.515 38.000 0.033 0.000 1.386 8 I HN 0.252 nan 8.210 nan 0.000 0.476 9 F N 5.652 125.685 119.950 0.138 0.000 2.470 9 F HA 0.714 5.241 4.527 -0.000 0.000 0.329 9 F C 0.704 176.565 175.800 0.101 0.000 1.072 9 F CA -0.711 57.354 58.000 0.107 0.000 0.989 9 F CB 1.478 40.532 39.000 0.091 0.000 1.193 9 F HN 0.466 nan 8.300 nan 0.000 0.481 10 R N -0.713 119.936 120.500 0.247 0.000 2.962 10 R HA 0.684 5.024 4.340 -0.000 0.000 0.256 10 R C -0.922 175.447 176.300 0.114 0.000 1.199 10 R CA -1.106 55.085 56.100 0.151 0.000 1.012 10 R CB 0.988 31.343 30.300 0.093 0.000 1.289 10 R HN 0.487 nan 8.270 nan 0.000 0.462 11 S N -0.640 115.103 115.700 0.071 0.000 2.579 11 S HA 0.086 4.556 4.470 -0.000 0.000 0.275 11 S C 0.356 174.970 174.600 0.024 0.000 1.345 11 S CA -0.375 57.851 58.200 0.043 0.000 1.031 11 S CB 0.598 63.816 63.200 0.030 0.000 0.892 11 S HN 0.602 nan 8.310 nan 0.000 0.529 12 K N 2.061 122.460 120.400 -0.002 0.000 2.486 12 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 12 K C -0.014 176.550 176.600 -0.059 0.000 1.033 12 K CA 0.393 56.652 56.287 -0.046 0.000 1.004 12 K CB -0.085 32.358 32.500 -0.095 0.000 0.798 12 K HN 0.490 nan 8.250 nan 0.000 0.495 13 L N 1.637 122.846 121.223 -0.024 0.000 2.387 13 L HA 0.364 4.704 4.340 -0.000 0.000 0.266 13 L C -2.100 174.769 176.870 -0.002 0.000 1.059 13 L CA -2.443 52.389 54.840 -0.012 0.000 0.801 13 L CB 0.755 42.817 42.059 0.006 0.000 1.223 13 L HN -0.093 nan 8.230 nan 0.000 0.456 14 P HA 0.164 nan 4.420 nan 0.000 0.278 14 P C -1.216 176.092 177.300 0.015 0.000 1.258 14 P CA -0.587 62.518 63.100 0.009 0.000 0.811 14 P CB 0.910 32.616 31.700 0.010 0.000 1.063 15 D N -0.055 120.355 120.400 0.016 0.000 2.363 15 D HA 0.273 4.913 4.640 -0.000 0.000 0.240 15 D C 0.548 176.867 176.300 0.031 0.000 1.236 15 D CA 0.384 54.395 54.000 0.017 0.000 0.927 15 D CB 0.194 41.002 40.800 0.014 0.000 1.150 15 D HN 0.343 nan 8.370 nan 0.000 0.458 16 I N -2.571 118.020 120.570 0.035 0.000 3.174 16 I HA 0.421 4.591 4.170 -0.000 0.000 0.313 16 I C -0.992 175.180 176.117 0.091 0.000 1.155 16 I CA -1.327 60.014 61.300 0.069 0.000 0.977 16 I CB 1.669 39.707 38.000 0.062 0.000 1.248 16 I HN 0.130 nan 8.210 nan 0.000 0.453 17 Y N 3.618 123.930 120.300 0.020 0.000 2.425 17 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 17 Y C -0.862 175.056 175.900 0.029 0.000 1.157 17 Y CA -0.384 57.728 58.100 0.021 0.000 1.372 17 Y CB 0.623 39.100 38.460 0.028 0.000 1.253 17 Y HN 0.407 nan 8.280 nan 0.000 0.536 18 I N 9.242 129.351 120.570 -0.769 0.000 2.529 18 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 18 I C -2.379 173.242 176.117 -0.828 0.000 1.088 18 I CA -2.210 58.691 61.300 -0.666 0.000 1.062 18 I CB 2.027 39.829 38.000 -0.329 0.000 1.218 18 I HN 0.539 nan 8.210 nan 0.000 0.442 19 P HA 0.016 nan 4.420 nan 0.000 0.265 19 P C -0.348 176.809 177.300 -0.238 0.000 1.187 19 P CA -0.088 62.785 63.100 -0.378 0.000 0.766 19 P CB 1.380 33.035 31.700 -0.075 0.000 0.820 20 K N 1.550 121.877 120.400 -0.122 0.000 2.447 20 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 20 K C 0.600 177.165 176.600 -0.058 0.000 1.059 20 K CA 0.059 56.288 56.287 -0.097 0.000 1.065 20 K CB 0.005 32.461 32.500 -0.074 0.000 0.885 20 K HN 0.455 nan 8.250 nan 0.000 0.545 21 N N 0.614 119.293 118.700 -0.033 0.000 2.480 21 N HA 0.148 4.888 4.740 -0.000 0.000 0.281 21 N C -0.702 174.790 175.510 -0.031 0.000 1.381 21 N CA -0.184 52.852 53.050 -0.023 0.000 0.903 21 N CB 0.282 38.772 38.487 0.005 0.000 1.274 21 N HN -0.030 nan 8.380 nan 0.000 0.505 22 L N -0.474 120.719 121.223 -0.051 0.000 2.393 22 L HA 0.641 4.981 4.340 -0.000 0.000 0.260 22 L C -2.656 174.138 176.870 -0.127 0.000 1.002 22 L CA -2.125 52.677 54.840 -0.063 0.000 0.818 22 L CB 2.868 44.933 42.059 0.011 0.000 1.369 22 L HN -0.154 nan 8.230 nan 0.000 0.412 23 P HA 0.174 nan 4.420 nan 0.000 0.279 23 P C 0.320 177.522 177.300 -0.163 0.000 1.252 23 P CA -0.602 62.254 63.100 -0.407 0.000 0.811 23 P CB 0.966 32.215 31.700 -0.752 0.000 1.035 24 L N 3.244 124.652 121.223 0.308 0.000 1.990 24 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 24 L C 2.250 179.204 176.870 0.140 0.000 1.072 24 L CA 2.374 57.341 54.840 0.212 0.000 0.755 24 L CB -1.589 40.578 42.059 0.180 0.000 0.889 24 L HN 0.569 nan 8.230 nan 0.000 0.432 25 H N -2.680 116.487 119.070 0.162 0.000 2.352 25 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 25 H C 2.015 177.379 175.328 0.060 0.000 1.097 25 H CA 1.485 57.571 56.048 0.064 0.000 1.311 25 H CB -1.245 28.381 29.762 -0.227 0.000 1.377 25 H HN 0.326 nan 8.280 nan 0.000 0.504 26 S N 0.012 115.587 115.700 -0.208 0.000 2.382 26 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 26 S C 1.864 176.506 174.600 0.070 0.000 1.027 26 S CA 1.181 59.374 58.200 -0.011 0.000 0.991 26 S CB -0.523 62.620 63.200 -0.094 0.000 0.823 26 S HN 0.601 nan 8.310 nan 0.000 0.469 27 Y N 2.223 122.509 120.300 -0.023 0.000 2.184 27 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 27 Y C 2.202 178.145 175.900 0.070 0.000 1.129 27 Y CA 1.001 59.113 58.100 0.021 0.000 1.144 27 Y CB -0.651 37.810 38.460 0.001 0.000 0.995 27 Y HN 0.002 nan 8.280 nan 0.000 0.513 28 V N 0.984 120.920 119.914 0.037 0.000 2.490 28 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 28 V C 1.842 177.960 176.094 0.040 0.000 1.061 28 V CA 1.965 64.264 62.300 -0.001 0.000 1.064 28 V CB -0.542 31.401 31.823 0.201 0.000 0.670 28 V HN 0.463 nan 8.190 nan 0.000 0.461 29 L N -0.520 120.765 121.223 0.103 0.000 2.769 29 L HA 0.179 4.519 4.340 -0.000 0.000 0.240 29 L C 2.007 178.920 176.870 0.071 0.000 1.163 29 L CA 0.161 55.093 54.840 0.153 0.000 0.962 29 L CB -0.228 41.968 42.059 0.228 0.000 1.258 29 L HN 0.324 nan 8.230 nan 0.000 0.513 30 E N 1.423 121.621 120.200 -0.003 0.000 2.114 30 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 30 E C 0.824 177.408 176.600 -0.027 0.000 1.008 30 E CA 1.345 57.735 56.400 -0.016 0.000 0.810 30 E CB 0.240 29.902 29.700 -0.062 0.000 0.739 30 E HN 0.501 nan 8.360 nan 0.000 0.456 31 N N 1.050 119.723 118.700 -0.044 0.000 2.320 31 N HA -0.020 4.720 4.740 -0.000 0.000 0.237 31 N C 1.215 176.534 175.510 -0.317 0.000 1.129 31 N CA -0.077 52.914 53.050 -0.098 0.000 0.854 31 N CB 0.482 38.964 38.487 -0.009 0.000 1.083 31 N HN 0.223 nan 8.380 nan 0.000 0.504 32 L N 0.942 122.040 121.223 -0.208 0.000 1.997 32 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 32 L C 2.094 178.698 176.870 -0.443 0.000 1.074 32 L CA 1.697 56.374 54.840 -0.271 0.000 0.763 32 L CB -1.112 40.946 42.059 -0.001 0.000 0.890 32 L HN 0.145 nan 8.230 nan 0.000 0.434 33 S N -0.144 115.406 115.700 -0.249 0.000 2.423 33 S HA -0.237 4.233 4.470 -0.000 0.000 0.238 33 S C 1.553 176.007 174.600 -0.243 0.000 1.028 33 S CA 1.827 59.916 58.200 -0.185 0.000 1.000 33 S CB -0.516 62.624 63.200 -0.100 0.000 0.797 33 S HN 0.655 nan 8.310 nan 0.000 0.487 34 N N -0.158 118.307 118.700 -0.391 0.000 2.515 34 N HA -0.013 4.727 4.740 -0.000 0.000 0.185 34 N C 0.145 175.527 175.510 -0.213 0.000 1.109 34 N CA 0.796 53.693 53.050 -0.255 0.000 0.903 34 N CB 0.088 38.507 38.487 -0.113 0.000 0.969 34 N HN 0.693 nan 8.380 nan 0.000 0.450 35 H N -2.965 116.024 119.070 -0.135 0.000 3.377 35 H HA 0.187 4.743 4.556 -0.000 0.000 0.243 35 H C 0.713 175.979 175.328 -0.104 0.000 1.264 35 H CA -0.201 55.752 56.048 -0.158 0.000 1.021 35 H CB -0.460 29.121 29.762 -0.302 0.000 2.781 35 H HN -0.112 nan 8.280 nan 0.000 0.643 36 S N 2.039 117.682 115.700 -0.095 0.000 2.378 36 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 36 S C 2.178 176.853 174.600 0.125 0.000 1.052 36 S CA 2.783 60.997 58.200 0.024 0.000 1.084 36 S CB -0.196 63.004 63.200 -0.001 0.000 0.950 36 S HN 0.703 nan 8.310 nan 0.000 0.440 37 S N 0.148 115.905 115.700 0.094 0.000 2.593 37 S HA 0.251 4.721 4.470 -0.000 0.000 0.217 37 S C 0.549 175.231 174.600 0.138 0.000 0.966 37 S CA -0.328 57.936 58.200 0.106 0.000 0.914 37 S CB -0.138 63.102 63.200 0.066 0.000 0.776 37 S HN 0.413 nan 8.310 nan 0.000 0.523 38 K N 2.602 123.108 120.400 0.176 0.000 2.138 38 K HA 0.302 4.622 4.320 -0.000 0.000 0.251 38 K C -2.660 174.103 176.600 0.272 0.000 1.015 38 K CA -2.113 54.287 56.287 0.188 0.000 0.917 38 K CB 0.027 32.619 32.500 0.154 0.000 1.021 38 K HN 0.167 nan 8.250 nan 0.000 0.485 39 P HA -0.033 nan 4.420 nan 0.000 0.271 39 P C -0.024 177.414 177.300 0.230 0.000 1.216 39 P CA -0.033 63.178 63.100 0.185 0.000 0.771 39 P CB 0.989 32.767 31.700 0.130 0.000 0.864 40 C N 4.459 123.802 119.300 0.072 0.000 2.370 40 C HA 0.313 4.773 4.460 -0.000 0.000 0.348 40 C C 0.082 174.972 174.990 -0.167 0.000 1.477 40 C CA 0.211 59.074 59.018 -0.258 0.000 2.302 40 C CB -0.504 26.756 27.740 -0.800 0.000 2.220 40 C HN 0.389 nan 8.230 nan 0.000 0.625 41 L N 2.288 123.466 121.223 -0.075 0.000 2.325 41 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 41 L C -0.565 176.340 176.870 0.058 0.000 1.004 41 L CA -0.229 54.571 54.840 -0.066 0.000 0.823 41 L CB 1.315 43.260 42.059 -0.190 0.000 1.236 41 L HN 0.256 nan 8.230 nan 0.000 0.415 42 I N 2.841 123.403 120.570 -0.013 0.000 2.382 42 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 42 I C 0.112 176.199 176.117 -0.050 0.000 1.002 42 I CA -0.436 60.862 61.300 -0.003 0.000 1.135 42 I CB 1.482 39.426 38.000 -0.092 0.000 1.288 42 I HN 0.606 nan 8.210 nan 0.000 0.448 43 N N 4.272 122.996 118.700 0.040 0.000 2.402 43 N HA 0.157 4.897 4.740 -0.000 0.000 0.252 43 N C 1.276 176.772 175.510 -0.024 0.000 1.118 43 N CA -0.083 52.979 53.050 0.020 0.000 0.945 43 N CB 1.125 39.680 38.487 0.112 0.000 1.147 43 N HN 0.843 nan 8.380 nan 0.000 0.495 44 G N 2.437 111.174 108.800 -0.106 0.000 2.471 44 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 44 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 44 G C 1.327 176.237 174.900 0.017 0.000 1.125 44 G CA 0.757 45.787 45.100 -0.117 0.000 0.775 44 G HN 0.663 nan 8.290 nan 0.000 0.548 45 A N 1.613 124.449 122.820 0.027 0.000 1.898 45 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 45 A C 1.926 179.550 177.584 0.068 0.000 1.181 45 A CA 1.939 54.008 52.037 0.052 0.000 0.620 45 A CB -0.242 18.785 19.000 0.047 0.000 0.819 45 A HN 0.568 nan 8.150 nan 0.000 0.442 46 N N -3.625 115.119 118.700 0.074 0.000 2.159 46 N HA 0.344 5.084 4.740 -0.000 0.000 0.217 46 N C 0.812 176.376 175.510 0.090 0.000 1.223 46 N CA 0.953 54.050 53.050 0.078 0.000 0.896 46 N CB 0.400 38.929 38.487 0.071 0.000 1.064 46 N HN 0.664 nan 8.380 nan 0.000 0.518 47 G N -0.292 108.577 108.800 0.116 0.000 2.184 47 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 47 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 47 G C -0.601 174.368 174.900 0.114 0.000 0.975 47 G CA 0.289 45.477 45.100 0.147 0.000 0.642 47 G HN 0.436 nan 8.290 nan 0.000 0.536 48 D N 0.073 120.529 120.400 0.094 0.000 2.472 48 D HA 0.410 5.050 4.640 -0.000 0.000 0.237 48 D C 0.458 176.814 176.300 0.093 0.000 1.141 48 D CA 0.467 54.502 54.000 0.058 0.000 0.875 48 D CB 1.582 42.425 40.800 0.071 0.000 1.192 48 D HN 0.210 nan 8.370 nan 0.000 0.450 49 V N 3.170 123.089 119.914 0.009 0.000 2.531 49 V HA 0.256 4.376 4.120 -0.000 0.000 0.301 49 V C -0.891 175.193 176.094 -0.016 0.000 1.034 49 V CA -0.793 61.551 62.300 0.073 0.000 0.865 49 V CB 1.151 33.015 31.823 0.068 0.000 0.995 49 V HN 0.339 nan 8.190 nan 0.000 0.424 50 Y N 2.180 122.486 120.300 0.010 0.000 2.335 50 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 50 Y C 0.948 176.847 175.900 -0.001 0.000 0.977 50 Y CA -0.771 57.330 58.100 0.002 0.000 1.114 50 Y CB 1.920 40.370 38.460 -0.017 0.000 1.182 50 Y HN 0.753 nan 8.280 nan 0.000 0.463 51 T N -1.378 113.265 114.554 0.149 0.000 2.849 51 T HA 0.135 4.485 4.350 -0.000 0.000 0.284 51 T C 0.836 175.629 174.700 0.154 0.000 1.004 51 T CA -0.240 61.954 62.100 0.157 0.000 1.021 51 T CB 0.553 69.505 68.868 0.139 0.000 1.013 51 T HN 0.581 nan 8.240 nan 0.000 0.527 52 Y N 1.221 121.594 120.300 0.122 0.000 2.165 52 Y HA -0.048 4.502 4.550 -0.000 0.000 0.286 52 Y C 2.948 178.907 175.900 0.099 0.000 1.155 52 Y CA 2.128 60.304 58.100 0.126 0.000 1.164 52 Y CB -0.929 37.630 38.460 0.165 0.000 0.978 52 Y HN 0.873 nan 8.280 nan 0.000 0.513 53 A N -0.174 122.782 122.820 0.228 0.000 1.933 53 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 53 A C 1.940 179.585 177.584 0.102 0.000 1.175 53 A CA 1.922 54.042 52.037 0.138 0.000 0.628 53 A CB -0.616 18.444 19.000 0.100 0.000 0.814 53 A HN 0.378 nan 8.150 nan 0.000 0.444 54 D N -0.172 120.292 120.400 0.107 0.000 2.117 54 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 54 D C 2.083 178.447 176.300 0.107 0.000 0.987 54 D CA 1.524 55.586 54.000 0.103 0.000 0.829 54 D CB -0.358 40.521 40.800 0.132 0.000 0.961 54 D HN 0.251 nan 8.370 nan 0.000 0.460 55 V N 1.318 121.288 119.914 0.094 0.000 2.358 55 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 55 V C 2.469 178.586 176.094 0.039 0.000 1.047 55 V CA 1.330 63.657 62.300 0.045 0.000 1.035 55 V CB -0.335 31.460 31.823 -0.046 0.000 0.658 55 V HN 0.163 nan 8.190 nan 0.000 0.452 56 E N 0.269 120.510 120.200 0.069 0.000 2.072 56 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 56 E C 2.174 178.759 176.600 -0.025 0.000 0.985 56 E CA 1.357 57.795 56.400 0.062 0.000 0.801 56 E CB -0.116 29.654 29.700 0.117 0.000 0.750 56 E HN 0.456 nan 8.360 nan 0.000 0.452 57 L N 0.950 122.171 121.223 -0.004 0.000 2.027 57 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 57 L C 2.328 179.157 176.870 -0.068 0.000 1.074 57 L CA 2.107 56.927 54.840 -0.034 0.000 0.745 57 L CB -1.022 41.035 42.059 -0.003 0.000 0.898 57 L HN 0.019 nan 8.230 nan 0.000 0.433 58 T N 0.055 114.587 114.554 -0.037 0.000 2.833 58 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 58 T C 1.903 176.539 174.700 -0.108 0.000 1.054 58 T CA 1.203 63.272 62.100 -0.052 0.000 1.135 58 T CB -0.497 68.375 68.868 0.008 0.000 0.869 58 T HN 0.535 nan 8.240 nan 0.000 0.466 59 A N 1.806 124.547 122.820 -0.132 0.000 1.877 59 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 59 A C 2.389 179.750 177.584 -0.372 0.000 1.186 59 A CA 1.399 53.309 52.037 -0.211 0.000 0.620 59 A CB -0.500 18.372 19.000 -0.214 0.000 0.822 59 A HN 0.381 nan 8.150 nan 0.000 0.443 60 R N -0.879 119.345 120.500 -0.459 0.000 2.096 60 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 60 R C 2.494 178.677 176.300 -0.195 0.000 1.127 60 R CA 1.496 57.369 56.100 -0.379 0.000 0.968 60 R CB -0.258 29.881 30.300 -0.268 0.000 0.861 60 R HN 0.493 nan 8.270 nan 0.000 0.440 61 R N -0.093 120.313 120.500 -0.156 0.000 2.081 61 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 61 R C 2.239 178.465 176.300 -0.124 0.000 1.131 61 R CA 1.314 57.344 56.100 -0.116 0.000 0.960 61 R CB -0.322 29.916 30.300 -0.103 0.000 0.856 61 R HN 0.063 nan 8.270 nan 0.000 0.436 62 V N 0.894 120.720 119.914 -0.147 0.000 2.407 62 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 62 V C 2.374 178.412 176.094 -0.093 0.000 1.055 62 V CA 1.871 64.087 62.300 -0.140 0.000 1.049 62 V CB -0.588 31.156 31.823 -0.133 0.000 0.662 62 V HN 0.414 nan 8.190 nan 0.000 0.455 63 A N -0.726 122.037 122.820 -0.096 0.000 1.933 63 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 63 A C 2.561 180.117 177.584 -0.046 0.000 1.175 63 A CA 2.220 54.222 52.037 -0.058 0.000 0.628 63 A CB -0.700 18.269 19.000 -0.052 0.000 0.814 63 A HN 0.491 nan 8.150 nan 0.000 0.444 64 S N -0.642 115.023 115.700 -0.059 0.000 2.355 64 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 64 S C 2.077 176.653 174.600 -0.040 0.000 1.031 64 S CA 1.677 59.850 58.200 -0.044 0.000 0.993 64 S CB -0.709 62.463 63.200 -0.048 0.000 0.859 64 S HN 0.672 nan 8.310 nan 0.000 0.453 65 G N 1.698 110.466 108.800 -0.054 0.000 2.422 65 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 65 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 65 G C 1.341 176.224 174.900 -0.029 0.000 1.146 65 G CA 0.861 45.932 45.100 -0.048 0.000 0.769 65 G HN 0.445 nan 8.290 nan 0.000 0.547 66 L N 1.249 122.455 121.223 -0.027 0.000 2.012 66 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 66 L C 2.430 179.297 176.870 -0.005 0.000 1.073 66 L CA 1.833 56.668 54.840 -0.009 0.000 0.748 66 L CB -1.238 40.816 42.059 -0.009 0.000 0.891 66 L HN 0.296 nan 8.230 nan 0.000 0.431 67 N N -0.463 118.231 118.700 -0.009 0.000 2.142 67 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 67 N C 1.810 177.317 175.510 -0.004 0.000 1.023 67 N CA 1.100 54.148 53.050 -0.005 0.000 0.852 67 N CB 0.058 38.541 38.487 -0.006 0.000 0.998 67 N HN 0.014 nan 8.380 nan 0.000 0.424 68 K N 0.525 120.920 120.400 -0.009 0.000 2.063 68 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 68 K C 1.498 178.097 176.600 -0.002 0.000 1.048 68 K CA 1.390 57.673 56.287 -0.007 0.000 0.928 68 K CB -0.417 32.076 32.500 -0.012 0.000 0.713 68 K HN 0.587 nan 8.250 nan 0.000 0.442 69 I N -3.788 116.783 120.570 0.001 0.000 3.749 69 I HA 0.287 4.457 4.170 -0.000 0.000 0.314 69 I C 0.835 176.957 176.117 0.009 0.000 1.267 69 I CA 0.507 61.811 61.300 0.007 0.000 1.169 69 I CB -0.005 38.003 38.000 0.013 0.000 1.009 69 I HN 0.207 nan 8.210 nan 0.000 0.444 70 G N 1.481 110.285 108.800 0.007 0.000 2.175 70 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 70 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 70 G C 0.069 174.976 174.900 0.011 0.000 0.982 70 G CA -0.074 45.031 45.100 0.008 0.000 0.641 70 G HN 0.315 nan 8.290 nan 0.000 0.527 71 I N 1.414 121.991 120.570 0.012 0.000 2.441 71 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 71 I C 0.741 176.864 176.117 0.011 0.000 1.049 71 I CA 0.160 61.468 61.300 0.014 0.000 1.381 71 I CB 0.769 38.778 38.000 0.015 0.000 1.409 71 I HN 0.345 nan 8.210 nan 0.000 0.523 72 Q N 3.259 123.067 119.800 0.013 0.000 2.572 72 Q HA 0.404 4.744 4.340 -0.000 0.000 0.284 72 Q C -0.528 175.481 176.000 0.016 0.000 1.091 72 Q CA -0.937 54.874 55.803 0.013 0.000 0.840 72 Q CB 1.408 30.154 28.738 0.012 0.000 1.433 72 Q HN 0.505 nan 8.270 nan 0.000 0.471 73 Q N -0.308 119.502 119.800 0.017 0.000 2.286 73 Q HA 0.194 4.534 4.340 -0.000 0.000 0.290 73 Q C 0.517 176.531 176.000 0.024 0.000 1.049 73 Q CA 1.549 57.365 55.803 0.021 0.000 0.923 73 Q CB -0.115 28.634 28.738 0.019 0.000 1.183 73 Q HN 0.811 nan 8.270 nan 0.000 0.383 74 G N 3.305 112.123 108.800 0.029 0.000 2.268 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.240 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.240 74 G C -0.388 174.531 174.900 0.032 0.000 1.010 74 G CA 0.083 45.201 45.100 0.031 0.000 0.618 74 G HN 0.703 nan 8.290 nan 0.000 0.516 75 D N 0.727 121.144 120.400 0.028 0.000 2.382 75 D HA 0.467 5.107 4.640 -0.000 0.000 0.245 75 D C 0.668 176.987 176.300 0.033 0.000 1.120 75 D CA -0.012 54.007 54.000 0.032 0.000 0.890 75 D CB 1.701 42.517 40.800 0.027 0.000 1.201 75 D HN 0.197 nan 8.370 nan 0.000 0.433 76 V N 3.359 123.301 119.914 0.047 0.000 2.509 76 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 76 V C 0.491 176.613 176.094 0.046 0.000 1.047 76 V CA -0.491 61.842 62.300 0.054 0.000 0.952 76 V CB 1.109 32.984 31.823 0.086 0.000 0.988 76 V HN 0.341 nan 8.190 nan 0.000 0.469 77 I N 5.248 125.837 120.570 0.031 0.000 2.410 77 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 77 I C -0.189 175.934 176.117 0.009 0.000 1.009 77 I CA -0.277 61.032 61.300 0.014 0.000 1.111 77 I CB 1.616 39.610 38.000 -0.010 0.000 1.262 77 I HN 0.581 nan 8.210 nan 0.000 0.443 78 M N 7.591 127.193 119.600 0.004 0.000 2.084 78 M HA 0.443 4.923 4.480 -0.000 0.000 0.351 78 M C -1.361 174.913 176.300 -0.043 0.000 1.240 78 M CA -0.287 54.999 55.300 -0.024 0.000 1.083 78 M CB 0.616 33.173 32.600 -0.071 0.000 1.593 78 M HN 0.490 nan 8.290 nan 0.000 0.463 79 L N 5.668 126.858 121.223 -0.055 0.000 2.292 79 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 79 L C -0.982 175.920 176.870 0.054 0.000 1.065 79 L CA -0.276 54.516 54.840 -0.081 0.000 0.806 79 L CB 0.990 42.858 42.059 -0.318 0.000 1.175 79 L HN 0.734 nan 8.230 nan 0.000 0.431 80 F N 5.533 125.396 119.950 -0.145 0.000 2.622 80 F HA 0.547 5.074 4.527 -0.000 0.000 0.338 80 F C -0.927 174.784 175.800 -0.148 0.000 1.334 80 F CA -0.338 57.544 58.000 -0.197 0.000 1.179 80 F CB 0.360 39.228 39.000 -0.220 0.000 1.471 80 F HN 0.170 nan 8.300 nan 0.000 0.576 81 L N 3.842 124.981 121.223 -0.140 0.000 2.424 81 L HA 0.622 4.962 4.340 -0.000 0.000 0.258 81 L C -2.384 174.431 176.870 -0.091 0.000 0.995 81 L CA -2.041 52.757 54.840 -0.069 0.000 0.821 81 L CB 2.737 44.843 42.059 0.077 0.000 1.383 81 L HN 0.065 nan 8.230 nan 0.000 0.410 82 P HA 0.140 nan 4.420 nan 0.000 0.277 82 P C -0.656 176.576 177.300 -0.113 0.000 1.271 82 P CA -0.429 62.576 63.100 -0.158 0.000 0.795 82 P CB 0.710 32.336 31.700 -0.123 0.000 1.101 83 S N 0.020 115.619 115.700 -0.168 0.000 2.537 83 S HA 0.341 4.811 4.470 -0.000 0.000 0.286 83 S C 0.482 175.002 174.600 -0.134 0.000 1.299 83 S CA 0.185 58.238 58.200 -0.245 0.000 1.067 83 S CB -0.699 62.361 63.200 -0.234 0.000 0.864 83 S HN 0.690 nan 8.310 nan 0.000 0.494 84 S N 2.525 118.161 115.700 -0.106 0.000 2.627 84 S HA 0.431 4.901 4.470 -0.000 0.000 0.268 84 S C -3.023 171.554 174.600 -0.039 0.000 1.130 84 S CA -1.219 56.951 58.200 -0.049 0.000 0.819 84 S CB 0.955 64.148 63.200 -0.012 0.000 1.100 84 S HN 0.265 nan 8.310 nan 0.000 0.465 85 P HA -0.041 nan 4.420 nan 0.000 0.215 85 P C 0.973 178.210 177.300 -0.105 0.000 1.153 85 P CA 1.538 64.508 63.100 -0.216 0.000 0.853 85 P CB -0.048 31.400 31.700 -0.420 0.000 0.788 86 E N -1.366 118.815 120.200 -0.031 0.000 2.118 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 86 E C 1.749 178.336 176.600 -0.022 0.000 0.992 86 E CA 0.980 57.367 56.400 -0.022 0.000 0.804 86 E CB -1.189 28.321 29.700 -0.317 0.000 0.741 86 E HN 0.277 nan 8.360 nan 0.000 0.458 87 F N 0.344 120.222 119.950 -0.121 0.000 2.134 87 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 87 F C 1.887 177.705 175.800 0.030 0.000 1.097 87 F CA 1.030 58.995 58.000 -0.058 0.000 1.264 87 F CB 0.079 39.037 39.000 -0.070 0.000 1.001 87 F HN -0.125 nan 8.300 nan 0.000 0.479 88 V N 0.723 120.822 119.914 0.308 0.000 2.427 88 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 88 V C 2.299 178.508 176.094 0.191 0.000 1.051 88 V CA 1.741 64.174 62.300 0.222 0.000 1.048 88 V CB -0.727 31.123 31.823 0.046 0.000 0.666 88 V HN 0.368 nan 8.190 nan 0.000 0.456 89 L N 0.256 121.564 121.223 0.141 0.000 2.109 89 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 89 L C 2.743 179.740 176.870 0.212 0.000 1.086 89 L CA 1.378 56.312 54.840 0.156 0.000 0.760 89 L CB -0.792 41.369 42.059 0.170 0.000 0.910 89 L HN 0.339 nan 8.230 nan 0.000 0.437 90 A N -0.120 122.859 122.820 0.265 0.000 1.898 90 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 90 A C 2.168 179.798 177.584 0.077 0.000 1.181 90 A CA 1.276 53.432 52.037 0.199 0.000 0.620 90 A CB -0.728 18.311 19.000 0.064 0.000 0.819 90 A HN 0.366 nan 8.150 nan 0.000 0.442 91 F N 0.710 120.630 119.950 -0.050 0.000 2.051 91 F HA -0.145 4.382 4.527 -0.000 0.000 0.296 91 F C 1.963 177.798 175.800 0.059 0.000 1.122 91 F CA 1.908 59.891 58.000 -0.028 0.000 1.201 91 F CB -0.265 38.740 39.000 0.009 0.000 0.978 91 F HN 0.130 nan 8.300 nan 0.000 0.472 92 L N -0.173 121.230 121.223 0.300 0.000 2.131 92 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 92 L C 2.736 179.704 176.870 0.162 0.000 1.092 92 L CA 1.192 56.192 54.840 0.267 0.000 0.759 92 L CB -1.609 40.631 42.059 0.302 0.000 0.903 92 L HN 0.379 nan 8.230 nan 0.000 0.435 93 G N -0.279 108.560 108.800 0.064 0.000 2.404 93 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 93 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 93 G C 1.796 176.682 174.900 -0.022 0.000 1.174 93 G CA 0.764 45.862 45.100 -0.003 0.000 0.780 93 G HN 0.451 nan 8.290 nan 0.000 0.537 94 A N 0.507 123.282 122.820 -0.075 0.000 1.933 94 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 94 A C 2.630 180.150 177.584 -0.108 0.000 1.175 94 A CA 2.330 54.302 52.037 -0.108 0.000 0.628 94 A CB -0.812 18.082 19.000 -0.176 0.000 0.814 94 A HN 0.429 nan 8.150 nan 0.000 0.444 95 S N -1.086 114.512 115.700 -0.169 0.000 2.356 95 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 95 S C 1.922 176.549 174.600 0.046 0.000 1.032 95 S CA 1.839 60.039 58.200 -0.001 0.000 1.005 95 S CB -0.523 62.705 63.200 0.047 0.000 0.867 95 S HN 0.732 nan 8.310 nan 0.000 0.449 96 H N 0.390 119.255 119.070 -0.341 0.000 2.422 96 H HA 0.113 4.669 4.556 -0.000 0.000 0.298 96 H C 2.306 177.524 175.328 -0.183 0.000 1.098 96 H CA 1.497 57.192 56.048 -0.589 0.000 1.315 96 H CB 0.045 29.527 29.762 -0.465 0.000 1.382 96 H HN 0.123 nan 8.280 nan 0.000 0.523 97 R N 0.165 120.675 120.500 0.016 0.000 2.276 97 R HA 0.007 4.347 4.340 -0.000 0.000 0.196 97 R C 0.601 176.921 176.300 0.033 0.000 0.961 97 R CA 0.751 56.862 56.100 0.018 0.000 1.024 97 R CB 0.181 30.482 30.300 0.002 0.000 0.940 97 R HN 0.565 nan 8.270 nan 0.000 0.480 98 G N -0.127 108.710 108.800 0.061 0.000 2.136 98 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 98 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 98 G C 0.087 175.025 174.900 0.064 0.000 0.989 98 G CA 0.390 45.540 45.100 0.084 0.000 0.682 98 G HN 0.607 nan 8.290 nan 0.000 0.522 99 A N -0.844 121.993 122.820 0.028 0.000 2.242 99 A HA 0.894 5.214 4.320 -0.000 0.000 0.304 99 A C 0.247 177.817 177.584 -0.022 0.000 1.100 99 A CA -0.435 51.605 52.037 0.005 0.000 0.860 99 A CB 0.799 19.792 19.000 -0.011 0.000 1.168 99 A HN 0.771 nan 8.150 nan 0.000 0.503 100 I N 0.237 120.795 120.570 -0.019 0.000 2.493 100 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 100 I C -0.629 175.470 176.117 -0.030 0.000 0.998 100 I CA -0.572 60.710 61.300 -0.029 0.000 1.137 100 I CB 1.853 39.863 38.000 0.017 0.000 1.310 100 I HN 0.648 nan 8.210 nan 0.000 0.445 101 I N 3.196 123.741 120.570 -0.042 0.000 2.474 101 I HA 0.670 4.840 4.170 -0.000 0.000 0.294 101 I C -0.509 175.676 176.117 0.115 0.000 1.005 101 I CA 0.214 61.518 61.300 0.007 0.000 1.113 101 I CB 2.133 40.105 38.000 -0.046 0.000 1.289 101 I HN 0.511 nan 8.210 nan 0.000 0.436 102 T N 5.083 119.719 114.554 0.137 0.000 2.861 102 T HA 0.886 5.236 4.350 -0.000 0.000 0.287 102 T C -0.901 173.911 174.700 0.186 0.000 1.003 102 T CA -0.228 62.020 62.100 0.247 0.000 0.977 102 T CB 1.030 70.121 68.868 0.371 0.000 0.996 102 T HN 1.084 nan 8.240 nan 0.000 0.448 103 A N 2.486 125.466 122.820 0.267 0.000 2.380 103 A HA 1.005 5.325 4.320 -0.000 0.000 0.315 103 A C -0.603 177.080 177.584 0.166 0.000 1.101 103 A CA -0.576 51.595 52.037 0.223 0.000 0.771 103 A CB 1.533 20.806 19.000 0.455 0.000 1.287 103 A HN 1.290 nan 8.150 nan 0.000 0.436 104 A N 1.088 123.869 122.820 -0.064 0.000 2.498 104 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 104 A C -0.545 176.532 177.584 -0.844 0.000 1.075 104 A CA -0.770 51.072 52.037 -0.326 0.000 0.714 104 A CB 0.982 19.797 19.000 -0.308 0.000 1.299 104 A HN 0.841 nan 8.150 nan 0.000 0.407 105 N N 1.122 118.952 118.700 -1.450 0.000 2.468 105 N HA 0.136 4.876 4.740 -0.000 0.000 0.265 105 N C -1.838 172.933 175.510 -1.231 0.000 1.199 105 N CA -1.377 50.728 53.050 -1.575 0.000 0.928 105 N CB 1.132 38.926 38.487 -1.155 0.000 1.059 105 N HN 0.175 nan 8.380 nan 0.000 0.467 106 P HA -0.087 nan 4.420 nan 0.000 0.219 106 P C 0.558 177.172 177.300 -1.143 0.000 1.146 106 P CA 1.334 63.296 63.100 -1.896 0.000 0.808 106 P CB -0.013 30.802 31.700 -1.474 0.000 0.779 107 F N -1.441 118.171 119.950 -0.563 0.000 2.804 107 F HA 0.064 4.591 4.527 0.000 0.000 0.303 107 F C 1.199 176.919 175.800 -0.133 0.000 1.154 107 F CA -0.634 57.226 58.000 -0.234 0.000 1.401 107 F CB -0.179 38.743 39.000 -0.130 0.000 1.106 107 F HN -0.210 nan 8.300 nan 0.000 0.568 108 S N 0.416 116.119 115.700 0.006 0.000 2.580 108 S HA 0.068 4.538 4.470 -0.000 0.000 0.266 108 S C 0.666 175.339 174.600 0.122 0.000 1.354 108 S CA -0.446 57.797 58.200 0.070 0.000 1.008 108 S CB 0.723 63.971 63.200 0.080 0.000 0.898 108 S HN 0.323 nan 8.310 nan 0.000 0.555 109 T N -0.378 114.217 114.554 0.068 0.000 2.882 109 T HA 0.286 4.636 4.350 -0.000 0.000 0.287 109 T C -2.171 172.539 174.700 0.016 0.000 1.014 109 T CA -1.737 60.393 62.100 0.050 0.000 1.049 109 T CB 0.594 69.479 68.868 0.028 0.000 1.001 109 T HN 0.164 nan 8.240 nan 0.000 0.525 110 P HA -0.119 nan 4.420 nan 0.000 0.216 110 P C 1.647 178.908 177.300 -0.066 0.000 1.153 110 P CA 1.725 64.797 63.100 -0.045 0.000 0.858 110 P CB -0.256 31.432 31.700 -0.021 0.000 0.789 111 A N 0.558 123.358 122.820 -0.034 0.000 1.877 111 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 111 A C 2.169 179.718 177.584 -0.059 0.000 1.186 111 A CA 1.901 53.918 52.037 -0.033 0.000 0.620 111 A CB -1.199 17.794 19.000 -0.012 0.000 0.822 111 A HN 0.344 nan 8.150 nan 0.000 0.443 112 E N 0.061 120.232 120.200 -0.047 0.000 2.150 112 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 112 E C 2.051 178.590 176.600 -0.100 0.000 0.985 112 E CA 1.152 57.520 56.400 -0.053 0.000 0.814 112 E CB -0.576 29.116 29.700 -0.014 0.000 0.752 112 E HN 0.602 nan 8.360 nan 0.000 0.466 113 L N 1.152 122.284 121.223 -0.151 0.000 2.017 113 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 113 L C 2.595 179.193 176.870 -0.453 0.000 1.073 113 L CA 1.711 56.360 54.840 -0.319 0.000 0.745 113 L CB -0.324 41.455 42.059 -0.467 0.000 0.894 113 L HN 0.204 nan 8.230 nan 0.000 0.432 114 A N -0.382 122.205 122.820 -0.389 0.000 1.902 114 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 114 A C 2.365 179.717 177.584 -0.385 0.000 1.181 114 A CA 1.883 53.615 52.037 -0.508 0.000 0.623 114 A CB -0.498 18.460 19.000 -0.069 0.000 0.818 114 A HN 0.448 nan 8.150 nan 0.000 0.443 115 K N -1.472 118.812 120.400 -0.194 0.000 2.057 115 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 115 K C 2.170 178.654 176.600 -0.194 0.000 1.049 115 K CA 1.328 57.535 56.287 -0.133 0.000 0.931 115 K CB -0.312 32.128 32.500 -0.100 0.000 0.714 115 K HN 0.648 nan 8.250 nan 0.000 0.440 116 H N 0.442 119.298 119.070 -0.357 0.000 2.321 116 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 116 H C 1.749 176.844 175.328 -0.389 0.000 1.087 116 H CA 1.903 57.679 56.048 -0.453 0.000 1.319 116 H CB -0.031 29.495 29.762 -0.394 0.000 1.379 116 H HN 0.235 nan 8.280 nan 0.000 0.501 117 A N 0.924 123.569 122.820 -0.291 0.000 1.902 117 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 117 A C 2.539 180.081 177.584 -0.069 0.000 1.181 117 A CA 1.808 53.624 52.037 -0.369 0.000 0.623 117 A CB -0.458 17.862 19.000 -1.132 0.000 0.818 117 A HN 0.470 nan 8.150 nan 0.000 0.443 118 K N -0.357 120.021 120.400 -0.036 0.000 2.057 118 K HA -0.003 4.316 4.320 -0.000 0.000 0.206 118 K C 2.137 178.805 176.600 0.114 0.000 1.050 118 K CA 1.147 57.573 56.287 0.232 0.000 0.935 118 K CB -0.336 32.324 32.500 0.266 0.000 0.715 118 K HN 0.322 nan 8.250 nan 0.000 0.439 119 A N 0.892 123.729 122.820 0.028 0.000 1.933 119 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 119 A C 2.030 179.694 177.584 0.133 0.000 1.175 119 A CA 2.116 54.184 52.037 0.052 0.000 0.628 119 A CB -0.661 18.325 19.000 -0.024 0.000 0.814 119 A HN 0.543 nan 8.150 nan 0.000 0.444 120 S N -1.684 114.097 115.700 0.135 0.000 2.603 120 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 120 S C 0.654 175.347 174.600 0.155 0.000 0.967 120 S CA 0.392 58.719 58.200 0.211 0.000 0.920 120 S CB -0.053 63.314 63.200 0.279 0.000 0.773 120 S HN 0.498 nan 8.310 nan 0.000 0.529 121 R N 0.078 120.661 120.500 0.138 0.000 3.531 121 R HA -0.127 4.213 4.340 -0.000 0.000 0.280 121 R C 0.213 176.587 176.300 0.124 0.000 1.130 121 R CA 0.763 56.938 56.100 0.124 0.000 0.757 121 R CB -3.218 27.139 30.300 0.095 0.000 1.218 121 R HN 0.741 nan 8.270 nan 0.000 0.454 122 A N 1.500 124.406 122.820 0.143 0.000 2.548 122 A HA 0.202 4.522 4.320 -0.000 0.000 0.247 122 A C 1.299 178.957 177.584 0.123 0.000 1.067 122 A CA 0.226 52.336 52.037 0.122 0.000 0.757 122 A CB 0.392 19.452 19.000 0.099 0.000 0.996 122 A HN 0.180 nan 8.150 nan 0.000 0.504 123 K N 1.668 122.119 120.400 0.084 0.000 2.284 123 K HA 0.257 4.577 4.320 -0.000 0.000 0.198 123 K C 0.297 176.935 176.600 0.063 0.000 1.048 123 K CA 0.554 56.882 56.287 0.068 0.000 0.987 123 K CB 0.057 32.586 32.500 0.048 0.000 0.800 123 K HN 0.673 nan 8.250 nan 0.000 0.486 124 L N 1.154 122.412 121.223 0.059 0.000 2.409 124 L HA 0.405 4.745 4.340 -0.000 0.000 0.262 124 L C -1.816 175.079 176.870 0.042 0.000 0.992 124 L CA -0.913 53.958 54.840 0.051 0.000 0.817 124 L CB 2.079 44.162 42.059 0.040 0.000 1.350 124 L HN -0.120 nan 8.230 nan 0.000 0.411 125 L N 5.523 126.769 121.223 0.039 0.000 2.406 125 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 125 L C -1.297 175.583 176.870 0.017 0.000 0.980 125 L CA -0.275 54.572 54.840 0.013 0.000 0.831 125 L CB 1.730 43.792 42.059 0.005 0.000 1.253 125 L HN 0.538 nan 8.230 nan 0.000 0.406 126 I N 4.668 125.236 120.570 -0.003 0.000 2.362 126 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 126 I C 0.251 176.367 176.117 -0.001 0.000 0.994 126 I CA -0.047 61.231 61.300 -0.036 0.000 1.158 126 I CB 2.039 39.969 38.000 -0.117 0.000 1.315 126 I HN 0.673 nan 8.210 nan 0.000 0.451 127 T N 4.375 118.948 114.554 0.032 0.000 2.626 127 T HA 0.399 4.749 4.350 -0.000 0.000 0.299 127 T C -1.440 173.333 174.700 0.122 0.000 1.181 127 T CA -0.501 61.689 62.100 0.151 0.000 1.053 127 T CB 1.604 70.672 68.868 0.334 0.000 1.566 127 T HN 0.583 nan 8.240 nan 0.000 0.486 128 Q N 0.205 120.164 119.800 0.265 0.000 2.248 128 Q HA 0.669 5.009 4.340 -0.000 0.000 0.263 128 Q C 1.205 177.269 176.000 0.108 0.000 1.007 128 Q CA -0.472 55.408 55.803 0.128 0.000 0.877 128 Q CB 1.652 30.441 28.738 0.085 0.000 1.315 128 Q HN 0.772 nan 8.270 nan 0.000 0.454 129 A N 0.852 123.692 122.820 0.034 0.000 1.869 129 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 129 A C 2.200 179.817 177.584 0.056 0.000 1.203 129 A CA 2.393 54.460 52.037 0.051 0.000 0.638 129 A CB -1.580 17.436 19.000 0.026 0.000 0.831 129 A HN 1.043 nan 8.150 nan 0.000 0.450 130 C N -2.315 116.929 119.300 -0.093 0.000 2.398 130 C HA -0.170 4.290 4.460 -0.000 0.000 0.282 130 C C 2.334 177.263 174.990 -0.102 0.000 1.275 130 C CA 1.028 59.944 59.018 -0.171 0.000 1.797 130 C CB -2.224 25.295 27.740 -0.369 0.000 1.991 130 C HN 0.596 nan 8.230 nan 0.000 0.505 131 Y N -1.294 119.110 120.300 0.174 0.000 2.490 131 Y HA 0.089 4.639 4.550 -0.000 0.000 0.281 131 Y C 2.412 178.425 175.900 0.189 0.000 1.174 131 Y CA 0.419 58.648 58.100 0.214 0.000 1.295 131 Y CB -0.605 38.056 38.460 0.335 0.000 1.062 131 Y HN 0.396 nan 8.280 nan 0.000 0.522 132 Y N 1.427 121.826 120.300 0.164 0.000 2.207 132 Y HA -0.321 4.229 4.550 -0.000 0.000 0.287 132 Y C 2.219 178.164 175.900 0.076 0.000 1.156 132 Y CA 1.348 59.505 58.100 0.096 0.000 1.182 132 Y CB 0.186 38.684 38.460 0.062 0.000 0.979 132 Y HN 0.061 nan 8.280 nan 0.000 0.521 133 E N 0.822 120.984 120.200 -0.064 0.000 2.118 133 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 133 E C 1.901 178.429 176.600 -0.121 0.000 0.992 133 E CA 1.726 58.030 56.400 -0.159 0.000 0.804 133 E CB -0.076 29.607 29.700 -0.028 0.000 0.741 133 E HN 0.483 nan 8.360 nan 0.000 0.458 134 K N -0.589 119.806 120.400 -0.008 0.000 2.155 134 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 134 K C 1.881 178.425 176.600 -0.094 0.000 1.052 134 K CA 1.318 57.593 56.287 -0.020 0.000 0.948 134 K CB 0.064 32.593 32.500 0.048 0.000 0.728 134 K HN 0.214 nan 8.250 nan 0.000 0.448 135 V N -0.096 119.753 119.914 -0.109 0.000 3.647 135 V HA 0.038 4.158 4.120 -0.000 0.000 0.279 135 V C 1.686 177.760 176.094 -0.033 0.000 1.314 135 V CA 0.348 62.601 62.300 -0.078 0.000 1.125 135 V CB -0.372 31.411 31.823 -0.068 0.000 0.907 135 V HN 0.208 nan 8.190 nan 0.000 0.434 136 K N -0.170 120.106 120.400 -0.207 0.000 2.217 136 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 136 K C 1.267 177.827 176.600 -0.066 0.000 1.051 136 K CA 1.720 57.884 56.287 -0.206 0.000 0.952 136 K CB -0.316 31.891 32.500 -0.488 0.000 0.736 136 K HN 0.387 nan 8.250 nan 0.000 0.453 137 D N 0.502 120.876 120.400 -0.042 0.000 2.183 137 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 137 D C 1.448 177.765 176.300 0.028 0.000 0.969 137 D CA 0.640 54.635 54.000 -0.009 0.000 0.842 137 D CB -0.134 40.664 40.800 -0.003 0.000 0.957 137 D HN 0.238 nan 8.370 nan 0.000 0.484 138 F N 1.536 121.445 119.950 -0.068 0.000 2.128 138 F HA 0.040 4.567 4.527 -0.000 0.000 0.295 138 F C 2.158 177.937 175.800 -0.035 0.000 1.100 138 F CA 1.283 59.249 58.000 -0.057 0.000 1.260 138 F CB -0.345 38.606 39.000 -0.082 0.000 1.009 138 F HN -0.066 nan 8.300 nan 0.000 0.476 139 A N 0.465 123.234 122.820 -0.086 0.000 2.019 139 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 139 A C 2.364 179.858 177.584 -0.150 0.000 1.164 139 A CA 1.544 53.504 52.037 -0.129 0.000 0.644 139 A CB -0.812 18.229 19.000 0.067 0.000 0.805 139 A HN 0.464 nan 8.150 nan 0.000 0.449 140 R N -0.417 120.018 120.500 -0.107 0.000 2.115 140 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 140 R C 1.291 177.514 176.300 -0.128 0.000 1.100 140 R CA 1.116 57.167 56.100 -0.083 0.000 0.980 140 R CB -0.140 30.131 30.300 -0.049 0.000 0.875 140 R HN 0.684 nan 8.270 nan 0.000 0.445 144 V N 3.051 122.938 119.914 -0.045 0.000 2.694 144 V HA 0.149 4.269 4.120 -0.000 0.000 0.306 144 V C -0.132 175.988 176.094 0.043 0.000 1.054 144 V CA 0.398 62.719 62.300 0.034 0.000 1.161 144 V CB 0.563 32.468 31.823 0.137 0.000 0.916 144 V HN 0.023 nan 8.190 nan 0.000 0.490 145 K N 5.496 125.926 120.400 0.050 0.000 2.205 145 K HA 0.548 4.868 4.320 -0.000 0.000 0.279 145 K C -0.894 175.741 176.600 0.059 0.000 1.027 145 K CA -0.604 55.711 56.287 0.046 0.000 0.932 145 K CB 1.770 34.291 32.500 0.034 0.000 1.032 145 K HN 0.568 nan 8.250 nan 0.000 0.466 146 V N 4.462 124.411 119.914 0.057 0.000 2.398 146 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 146 V C -0.258 175.845 176.094 0.015 0.000 1.026 146 V CA -0.684 61.651 62.300 0.059 0.000 0.868 146 V CB 1.230 33.119 31.823 0.110 0.000 0.982 146 V HN 0.788 nan 8.190 nan 0.000 0.443 147 M N 5.212 124.824 119.600 0.019 0.000 2.326 147 M HA 0.585 5.065 4.480 -0.000 0.000 0.306 147 M C -1.399 174.887 176.300 -0.024 0.000 1.054 147 M CA -0.113 55.191 55.300 0.006 0.000 0.922 147 M CB 1.566 34.196 32.600 0.050 0.000 1.632 147 M HN 0.684 nan 8.290 nan 0.000 0.436 148 C N 2.976 122.235 119.300 -0.068 0.000 2.397 148 C HA 0.455 4.915 4.460 -0.000 0.000 0.343 148 C C 1.396 176.242 174.990 -0.240 0.000 1.188 148 C CA -0.724 58.233 59.018 -0.101 0.000 1.992 148 C CB 1.676 29.377 27.740 -0.066 0.000 2.358 148 C HN 0.872 nan 8.230 nan 0.000 0.518 149 V N 1.589 121.374 119.914 -0.215 0.000 2.878 149 V HA -0.033 4.087 4.120 -0.000 0.000 0.250 149 V C 1.470 177.472 176.094 -0.153 0.000 1.075 149 V CA 2.273 64.420 62.300 -0.254 0.000 1.096 149 V CB -0.267 31.399 31.823 -0.263 0.000 0.724 149 V HN 1.014 nan 8.190 nan 0.000 0.467 150 D N -0.352 120.020 120.400 -0.046 0.000 2.845 150 D HA 0.087 4.727 4.640 -0.000 0.000 0.272 150 D C 1.000 177.433 176.300 0.221 0.000 1.275 150 D CA 0.994 55.053 54.000 0.098 0.000 1.029 150 D CB -0.478 40.356 40.800 0.058 0.000 1.131 150 D HN 0.472 nan 8.370 nan 0.000 0.423 151 S N -0.797 114.983 115.700 0.132 0.000 2.513 151 S HA 0.740 5.210 4.470 -0.000 0.000 0.299 151 S C -0.589 174.077 174.600 0.110 0.000 1.087 151 S CA -0.797 57.491 58.200 0.148 0.000 1.012 151 S CB 2.080 65.327 63.200 0.077 0.000 1.044 151 S HN 0.516 nan 8.310 nan 0.000 0.485 152 A N 3.928 126.826 122.820 0.130 0.000 2.736 152 A HA 0.605 4.925 4.320 -0.000 0.000 0.335 152 A C -1.986 175.571 177.584 -0.046 0.000 1.446 152 A CA -1.649 50.410 52.037 0.037 0.000 1.028 152 A CB -0.573 18.486 19.000 0.099 0.000 1.154 152 A HN 0.754 nan 8.150 nan 0.000 0.507 153 P HA 0.070 nan 4.420 nan 0.000 0.268 153 P C -0.113 177.082 177.300 -0.175 0.000 1.208 153 P CA 0.169 63.206 63.100 -0.105 0.000 0.777 153 P CB 0.693 32.359 31.700 -0.057 0.000 0.875 154 D N 1.653 122.021 120.400 -0.052 0.000 3.750 154 D HA -0.233 4.407 4.640 -0.000 0.000 0.149 154 D C 1.297 177.564 176.300 -0.055 0.000 0.867 154 D CA 2.188 56.174 54.000 -0.023 0.000 1.010 154 D CB -1.659 39.171 40.800 0.049 0.000 0.462 154 D HN 0.655 nan 8.370 nan 0.000 0.436 155 G N -0.439 108.325 108.800 -0.060 0.000 3.371 155 G HA2 0.325 4.285 3.960 -0.000 0.000 0.248 155 G HA3 0.325 4.285 3.960 -0.000 0.000 0.248 155 G C 0.509 175.364 174.900 -0.075 0.000 1.161 155 G CA 0.146 45.219 45.100 -0.045 0.000 0.796 155 G HN 0.497 nan 8.290 nan 0.000 0.539 156 C N 0.590 119.789 119.300 -0.168 0.000 2.689 156 C HA 0.358 4.818 4.460 -0.000 0.000 0.409 156 C C 1.116 176.074 174.990 -0.053 0.000 1.293 156 C CA -0.661 58.261 59.018 -0.160 0.000 2.136 156 C CB 0.106 27.665 27.740 -0.303 0.000 2.719 156 C HN 0.309 nan 8.230 nan 0.000 0.644 157 L N 1.294 122.508 121.223 -0.014 0.000 2.456 157 L HA 0.340 4.680 4.340 -0.000 0.000 0.257 157 L C 0.057 176.973 176.870 0.077 0.000 1.162 157 L CA -0.186 54.678 54.840 0.040 0.000 0.808 157 L CB 0.297 42.383 42.059 0.044 0.000 1.136 157 L HN 0.711 nan 8.230 nan 0.000 0.466 158 H N -0.732 118.363 119.070 0.042 0.000 2.495 158 H HA 0.160 4.716 4.556 -0.000 0.000 0.348 158 H C 0.336 175.753 175.328 0.148 0.000 1.113 158 H CA -0.511 55.586 56.048 0.082 0.000 1.195 158 H CB 1.263 31.058 29.762 0.055 0.000 1.521 158 H HN 0.472 nan 8.280 nan 0.000 0.509 159 F N 2.327 122.070 119.950 -0.346 0.000 2.184 159 F HA -0.292 4.235 4.527 -0.000 0.000 0.301 159 F C 2.236 178.083 175.800 0.078 0.000 1.076 159 F CA 1.519 59.446 58.000 -0.122 0.000 1.295 159 F CB 0.181 39.075 39.000 -0.177 0.000 1.026 159 F HN 0.656 nan 8.300 nan 0.000 0.494 160 S N -0.580 115.355 115.700 0.392 0.000 2.469 160 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 160 S C 1.479 176.094 174.600 0.024 0.000 0.998 160 S CA 1.289 59.595 58.200 0.176 0.000 0.957 160 S CB -0.600 62.736 63.200 0.226 0.000 0.764 160 S HN 0.595 nan 8.310 nan 0.000 0.514 161 E N 0.785 121.018 120.200 0.055 0.000 2.268 161 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 161 E C 1.681 178.240 176.600 -0.069 0.000 0.995 161 E CA 0.956 57.358 56.400 0.003 0.000 0.836 161 E CB -0.185 29.536 29.700 0.035 0.000 0.763 161 E HN 0.612 nan 8.360 nan 0.000 0.491 162 L N -0.345 120.778 121.223 -0.168 0.000 2.286 162 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 162 L C 2.663 179.355 176.870 -0.297 0.000 1.068 162 L CA 1.151 55.844 54.840 -0.245 0.000 0.811 162 L CB -0.513 41.346 42.059 -0.333 0.000 0.989 162 L HN 0.175 nan 8.230 nan 0.000 0.467 163 T N -3.335 110.982 114.554 -0.394 0.000 2.951 163 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 163 T C 1.617 176.236 174.700 -0.135 0.000 1.073 163 T CA 0.611 62.545 62.100 -0.277 0.000 1.134 163 T CB -0.038 68.675 68.868 -0.259 0.000 0.884 163 T HN 0.165 nan 8.240 nan 0.000 0.479 164 Q N 0.864 120.601 119.800 -0.104 0.000 2.319 164 Q HA 0.513 4.853 4.340 -0.000 0.000 0.202 164 Q C 0.897 176.863 176.000 -0.057 0.000 0.896 164 Q CA 0.030 55.797 55.803 -0.061 0.000 0.942 164 Q CB 0.133 28.847 28.738 -0.040 0.000 1.083 164 Q HN 0.724 nan 8.270 nan 0.000 0.510 165 A N 1.627 124.404 122.820 -0.072 0.000 2.406 165 A HA 0.104 4.424 4.320 -0.000 0.000 0.243 165 A C -0.150 177.403 177.584 -0.051 0.000 1.082 165 A CA -0.307 51.695 52.037 -0.058 0.000 0.786 165 A CB 0.155 19.116 19.000 -0.065 0.000 1.029 165 A HN 0.099 nan 8.150 nan 0.000 0.495 166 D N 0.510 120.886 120.400 -0.040 0.000 2.336 166 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 166 D C 1.330 177.607 176.300 -0.037 0.000 1.213 166 D CA -0.016 53.964 54.000 -0.034 0.000 0.870 166 D CB 0.694 41.479 40.800 -0.025 0.000 1.076 166 D HN 0.535 nan 8.370 nan 0.000 0.483 167 E N 3.760 123.934 120.200 -0.043 0.000 2.409 167 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 167 E C 0.353 176.934 176.600 -0.032 0.000 1.024 167 E CA 0.563 56.934 56.400 -0.048 0.000 0.861 167 E CB -0.146 29.518 29.700 -0.059 0.000 0.788 167 E HN 0.461 nan 8.360 nan 0.000 0.521 168 N N 1.871 120.558 118.700 -0.023 0.000 2.244 168 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 168 N C 1.401 176.904 175.510 -0.012 0.000 1.016 168 N CA 1.555 54.597 53.050 -0.014 0.000 0.866 168 N CB -0.097 38.383 38.487 -0.011 0.000 0.980 168 N HN 0.672 nan 8.380 nan 0.000 0.430 169 E N 0.238 120.429 120.200 -0.016 0.000 2.419 169 E HA 0.345 4.694 4.350 -0.000 0.000 0.190 169 E C -0.162 176.430 176.600 -0.014 0.000 1.040 169 E CA -0.427 55.966 56.400 -0.012 0.000 0.900 169 E CB 0.244 29.936 29.700 -0.013 0.000 1.054 169 E HN 0.047 nan 8.360 nan 0.000 0.462 170 A N 3.432 126.241 122.820 -0.018 0.000 2.488 170 A HA 0.222 4.542 4.320 -0.000 0.000 0.249 170 A C -1.871 175.710 177.584 -0.004 0.000 1.083 170 A CA -1.245 50.781 52.037 -0.019 0.000 0.768 170 A CB -0.162 18.820 19.000 -0.030 0.000 1.017 170 A HN 0.252 nan 8.150 nan 0.000 0.496 171 P HA 0.061 nan 4.420 nan 0.000 0.267 171 P C -0.567 176.741 177.300 0.014 0.000 1.205 171 P CA -0.097 63.006 63.100 0.006 0.000 0.765 171 P CB 0.530 32.233 31.700 0.005 0.000 0.828 172 Q N 2.434 122.243 119.800 0.014 0.000 2.262 172 Q HA 0.277 4.617 4.340 -0.000 0.000 0.272 172 Q C -1.107 174.904 176.000 0.018 0.000 1.076 172 Q CA 0.252 56.066 55.803 0.019 0.000 0.905 172 Q CB -0.008 28.738 28.738 0.014 0.000 1.182 172 Q HN 0.279 nan 8.270 nan 0.000 0.390 173 V N 3.171 123.099 119.914 0.025 0.000 2.709 173 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 173 V C -1.121 174.979 176.094 0.011 0.000 1.062 173 V CA 0.123 62.434 62.300 0.018 0.000 0.901 173 V CB 2.008 33.846 31.823 0.024 0.000 1.003 173 V HN 0.863 nan 8.190 nan 0.000 0.425 174 D N 6.247 126.645 120.400 -0.003 0.000 2.373 174 D HA 0.686 5.326 4.640 -0.000 0.000 0.227 174 D C -0.518 175.758 176.300 -0.040 0.000 1.091 174 D CA -0.297 53.691 54.000 -0.019 0.000 0.840 174 D CB 1.181 41.973 40.800 -0.015 0.000 1.060 174 D HN 0.563 nan 8.370 nan 0.000 0.502 175 I N 1.172 121.694 120.570 -0.080 0.000 2.412 175 I HA 0.396 4.566 4.170 -0.000 0.000 0.296 175 I C 0.652 176.676 176.117 -0.154 0.000 0.987 175 I CA -0.814 60.399 61.300 -0.146 0.000 1.180 175 I CB 2.169 39.991 38.000 -0.297 0.000 1.340 175 I HN 0.409 nan 8.210 nan 0.000 0.455 176 S N 6.061 121.689 115.700 -0.120 0.000 2.508 176 S HA 0.374 4.844 4.470 -0.000 0.000 0.284 176 S C -1.747 172.797 174.600 -0.094 0.000 1.192 176 S CA -1.590 56.558 58.200 -0.085 0.000 1.070 176 S CB 1.365 64.540 63.200 -0.042 0.000 1.004 176 S HN 0.322 nan 8.310 nan 0.000 0.493 177 P HA -0.080 nan 4.420 nan 0.000 0.218 177 P C 0.336 177.643 177.300 0.013 0.000 1.146 177 P CA 1.046 64.122 63.100 -0.041 0.000 0.813 177 P CB 0.119 31.787 31.700 -0.053 0.000 0.778 178 D N -1.490 118.907 120.400 -0.005 0.000 2.347 178 D HA -0.042 4.598 4.640 -0.000 0.000 0.215 178 D C 0.125 176.444 176.300 0.031 0.000 0.976 178 D CA 0.697 54.699 54.000 0.003 0.000 0.884 178 D CB -0.662 40.131 40.800 -0.013 0.000 0.915 178 D HN 0.177 nan 8.370 nan 0.000 0.526 179 D N -0.054 120.382 120.400 0.060 0.000 2.423 179 D HA 0.008 4.648 4.640 -0.000 0.000 0.238 179 D C 0.252 176.639 176.300 0.145 0.000 1.142 179 D CA -0.050 54.009 54.000 0.100 0.000 0.884 179 D CB 1.076 41.943 40.800 0.111 0.000 1.199 179 D HN -0.179 nan 8.370 nan 0.000 0.438 180 V N 2.283 122.243 119.914 0.077 0.000 2.686 180 V HA 0.074 4.194 4.120 -0.000 0.000 0.295 180 V C 1.358 177.448 176.094 -0.007 0.000 1.055 180 V CA -0.109 62.206 62.300 0.025 0.000 1.050 180 V CB 1.430 33.261 31.823 0.012 0.000 0.984 180 V HN 0.460 nan 8.190 nan 0.000 0.482 181 V N 1.661 121.501 119.914 -0.122 0.000 3.250 181 V HA 0.516 4.636 4.120 -0.000 0.000 0.240 181 V C 0.673 176.709 176.094 -0.096 0.000 1.275 181 V CA 0.530 62.691 62.300 -0.231 0.000 1.206 181 V CB -0.066 31.427 31.823 -0.550 0.000 0.976 181 V HN 0.809 nan 8.190 nan 0.000 0.467 182 A N 0.586 123.405 122.820 -0.002 0.000 2.350 182 A HA 0.841 5.161 4.320 -0.000 0.000 0.324 182 A C -1.069 176.557 177.584 0.070 0.000 1.118 182 A CA -0.329 51.769 52.037 0.103 0.000 0.783 182 A CB 1.878 20.987 19.000 0.181 0.000 1.236 182 A HN 0.325 nan 8.150 nan 0.000 0.457 183 L N 3.898 125.188 121.223 0.112 0.000 2.732 183 L HA 0.376 4.716 4.340 -0.000 0.000 0.246 183 L C -2.435 174.526 176.870 0.151 0.000 1.407 183 L CA -1.643 53.250 54.840 0.089 0.000 0.861 183 L CB 1.246 43.374 42.059 0.116 0.000 1.161 183 L HN 0.445 nan 8.230 nan 0.000 0.510 184 P HA 0.098 nan 4.420 nan 0.000 0.275 184 P C -1.186 176.170 177.300 0.094 0.000 1.228 184 P CA -0.029 63.181 63.100 0.183 0.000 0.786 184 P CB 0.684 32.431 31.700 0.077 0.000 0.927 185 Y N 0.567 120.923 120.300 0.093 0.000 2.313 185 Y HA 0.150 4.700 4.550 -0.000 0.000 0.332 185 Y C 1.738 177.676 175.900 0.064 0.000 1.071 185 Y CA 0.173 58.292 58.100 0.031 0.000 1.169 185 Y CB 0.879 39.286 38.460 -0.088 0.000 1.192 185 Y HN 0.398 nan 8.280 nan 0.000 0.487 186 S N 1.602 117.354 115.700 0.086 0.000 2.592 186 S HA 0.168 4.638 4.470 -0.000 0.000 0.256 186 S C 0.443 175.123 174.600 0.133 0.000 1.369 186 S CA -0.486 57.781 58.200 0.111 0.000 0.984 186 S CB 0.220 63.487 63.200 0.110 0.000 0.919 186 S HN 0.707 nan 8.310 nan 0.000 0.576 187 S N -0.225 115.547 115.700 0.119 0.000 2.641 187 S HA 0.529 4.999 4.470 -0.000 0.000 0.261 187 S C 0.847 175.498 174.600 0.085 0.000 1.257 187 S CA -0.395 57.876 58.200 0.117 0.000 0.983 187 S CB 0.170 63.436 63.200 0.110 0.000 0.990 187 S HN 1.306 nan 8.310 nan 0.000 0.572 188 G N -0.587 108.259 108.800 0.078 0.000 3.702 188 G HA2 0.312 4.272 3.960 -0.000 0.000 0.288 188 G HA3 0.312 4.272 3.960 -0.000 0.000 0.288 188 G C 0.557 175.489 174.900 0.053 0.000 1.193 188 G CA -0.298 44.834 45.100 0.055 0.000 0.952 188 G HN 0.690 nan 8.290 nan 0.000 0.544 189 T N -0.262 114.328 114.554 0.061 0.000 2.904 189 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 189 T C 2.171 176.904 174.700 0.055 0.000 1.059 189 T CA 1.314 63.452 62.100 0.064 0.000 1.137 189 T CB 0.103 69.016 68.868 0.075 0.000 0.879 189 T HN 0.215 nan 8.240 nan 0.000 0.467 190 T N 0.742 115.319 114.554 0.039 0.000 3.145 190 T HA 0.523 4.873 4.350 -0.000 0.000 0.255 190 T C 0.940 175.638 174.700 -0.004 0.000 1.039 190 T CA 0.407 62.522 62.100 0.026 0.000 0.928 190 T CB 0.148 69.033 68.868 0.028 0.000 1.029 190 T HN 0.592 nan 8.240 nan 0.000 0.554 191 G N 1.295 110.096 108.800 0.001 0.000 2.254 191 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.193 191 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.193 191 G C -1.171 173.718 174.900 -0.018 0.000 1.233 191 G CA -1.036 44.055 45.100 -0.014 0.000 1.290 191 G HN 0.299 nan 8.290 nan 0.000 0.517 192 L N 3.528 124.727 121.223 -0.040 0.000 2.397 192 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 192 L C -1.492 175.361 176.870 -0.028 0.000 1.148 192 L CA -1.554 53.268 54.840 -0.029 0.000 0.825 192 L CB 0.857 42.895 42.059 -0.036 0.000 1.117 192 L HN 0.376 nan 8.230 nan 0.000 0.456 193 P HA 0.047 nan 4.420 nan 0.000 0.265 193 P C -1.177 176.182 177.300 0.099 0.000 1.193 193 P CA 0.163 63.311 63.100 0.081 0.000 0.765 193 P CB 0.568 32.345 31.700 0.129 0.000 0.823 194 K N 1.403 121.786 120.400 -0.029 0.000 2.318 194 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 194 K C 0.470 176.785 176.600 -0.474 0.000 0.942 194 K CA -0.891 55.271 56.287 -0.208 0.000 0.808 194 K CB 1.920 34.073 32.500 -0.579 0.000 1.189 194 K HN 0.443 nan 8.250 nan 0.000 0.428 195 G N 1.256 109.603 108.800 -0.754 0.000 2.367 195 G HA2 0.221 4.181 3.960 -0.000 0.000 0.280 195 G HA3 0.221 4.181 3.960 -0.000 0.000 0.280 195 G C -0.199 174.511 174.900 -0.317 0.000 1.175 195 G CA -0.356 44.095 45.100 -1.080 0.000 1.001 195 G HN 0.275 nan 8.290 nan 0.000 0.437 196 V N 5.409 125.174 119.914 -0.249 0.000 2.368 196 V HA 0.157 4.277 4.120 -0.000 0.000 0.266 196 V C 0.681 176.722 176.094 -0.087 0.000 1.045 196 V CA -0.212 62.042 62.300 -0.078 0.000 0.899 196 V CB 0.837 32.636 31.823 -0.040 0.000 1.006 196 V HN 0.717 nan 8.190 nan 0.000 0.470 197 M N 6.346 125.898 119.600 -0.080 0.000 2.264 197 M HA 0.278 4.758 4.480 -0.000 0.000 0.340 197 M C -0.989 175.276 176.300 -0.058 0.000 1.420 197 M CA -0.267 55.000 55.300 -0.056 0.000 1.254 197 M CB 0.222 32.795 32.600 -0.044 0.000 1.575 197 M HN 0.336 nan 8.290 nan 0.000 0.452 198 L N 3.780 124.978 121.223 -0.041 0.000 2.275 198 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 198 L C 0.851 177.694 176.870 -0.045 0.000 1.046 198 L CA -0.036 54.778 54.840 -0.044 0.000 0.805 198 L CB 1.414 43.455 42.059 -0.029 0.000 1.193 198 L HN 0.644 nan 8.230 nan 0.000 0.426 199 T N -1.244 113.283 114.554 -0.045 0.000 2.862 199 T HA 0.276 4.626 4.350 -0.000 0.000 0.276 199 T C 1.361 176.035 174.700 -0.044 0.000 0.974 199 T CA -0.334 61.750 62.100 -0.027 0.000 0.966 199 T CB 0.692 69.559 68.868 -0.002 0.000 1.072 199 T HN 0.515 nan 8.240 nan 0.000 0.538 200 H N 0.383 119.433 119.070 -0.034 0.000 2.267 200 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 200 H C 2.268 177.543 175.328 -0.087 0.000 1.080 200 H CA 2.389 58.410 56.048 -0.046 0.000 1.278 200 H CB -0.102 29.622 29.762 -0.064 0.000 1.365 200 H HN 0.748 nan 8.280 nan 0.000 0.489 201 K N 0.666 121.087 120.400 0.036 0.000 2.074 201 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 201 K C 2.455 178.995 176.600 -0.100 0.000 1.048 201 K CA 1.573 57.822 56.287 -0.063 0.000 0.926 201 K CB -0.432 32.032 32.500 -0.060 0.000 0.713 201 K HN 0.247 nan 8.250 nan 0.000 0.444 202 G N 1.170 109.926 108.800 -0.073 0.000 2.459 202 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.217 202 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.217 202 G C 1.497 176.340 174.900 -0.094 0.000 1.183 202 G CA 1.061 46.110 45.100 -0.084 0.000 0.776 202 G HN 0.270 nan 8.290 nan 0.000 0.552 203 L N 0.021 121.197 121.223 -0.079 0.000 2.093 203 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 203 L C 2.846 179.647 176.870 -0.115 0.000 1.085 203 L CA 0.386 55.186 54.840 -0.067 0.000 0.755 203 L CB -0.270 41.777 42.059 -0.020 0.000 0.904 203 L HN 0.202 nan 8.230 nan 0.000 0.435 204 I N -0.557 119.891 120.570 -0.204 0.000 2.208 204 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 204 I C 2.465 178.294 176.117 -0.481 0.000 1.097 204 I CA 1.590 62.577 61.300 -0.521 0.000 1.363 204 I CB -0.494 37.116 38.000 -0.649 0.000 1.051 204 I HN 0.248 nan 8.210 nan 0.000 0.413 205 T N -0.531 113.844 114.554 -0.297 0.000 2.746 205 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 205 T C 2.112 176.729 174.700 -0.138 0.000 1.039 205 T CA 1.839 63.810 62.100 -0.215 0.000 1.142 205 T CB -0.266 68.505 68.868 -0.162 0.000 0.866 205 T HN 0.325 nan 8.240 nan 0.000 0.444 206 S N 0.344 115.979 115.700 -0.107 0.000 2.356 206 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 206 S C 2.172 176.753 174.600 -0.031 0.000 1.032 206 S CA 1.238 59.400 58.200 -0.062 0.000 1.005 206 S CB -0.528 62.638 63.200 -0.056 0.000 0.867 206 S HN 0.292 nan 8.310 nan 0.000 0.449 207 V N 2.253 122.160 119.914 -0.013 0.000 2.295 207 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 207 V C 2.883 179.042 176.094 0.109 0.000 1.049 207 V CA 1.804 64.153 62.300 0.082 0.000 1.024 207 V CB -1.464 30.493 31.823 0.224 0.000 0.648 207 V HN 0.617 nan 8.190 nan 0.000 0.447 208 A N -0.559 122.306 122.820 0.074 0.000 1.873 208 A HA -0.348 3.971 4.320 -0.000 0.000 0.218 208 A C 2.157 179.765 177.584 0.039 0.000 1.193 208 A CA 2.290 54.385 52.037 0.096 0.000 0.629 208 A CB -0.665 18.315 19.000 -0.033 0.000 0.826 208 A HN 0.643 nan 8.150 nan 0.000 0.447 209 Q N -0.928 118.869 119.800 -0.005 0.000 2.197 209 Q HA -0.280 4.060 4.340 -0.000 0.000 0.207 209 Q C 2.270 178.271 176.000 0.002 0.000 0.984 209 Q CA 1.973 57.772 55.803 -0.006 0.000 0.869 209 Q CB -0.198 28.528 28.738 -0.019 0.000 0.906 209 Q HN 0.816 nan 8.270 nan 0.000 0.426 210 Q N -0.597 119.205 119.800 0.004 0.000 2.134 210 Q HA -0.043 4.297 4.340 -0.000 0.000 0.195 210 Q C 1.836 177.802 176.000 -0.056 0.000 0.958 210 Q CA 1.458 57.248 55.803 -0.022 0.000 0.840 210 Q CB 0.556 29.284 28.738 -0.017 0.000 0.918 210 Q HN 0.390 nan 8.270 nan 0.000 0.467 211 V N -2.986 116.924 119.914 -0.007 0.000 3.477 211 V HA 0.268 4.388 4.120 -0.000 0.000 0.297 211 V C -0.342 175.786 176.094 0.056 0.000 1.433 211 V CA -0.354 61.938 62.300 -0.012 0.000 1.052 211 V CB 0.426 32.265 31.823 0.028 0.000 0.895 211 V HN -0.075 nan 8.190 nan 0.000 0.438 212 D N 1.054 121.500 120.400 0.077 0.000 2.385 212 D HA 0.762 5.402 4.640 -0.000 0.000 0.254 212 D C 0.527 176.874 176.300 0.080 0.000 1.053 212 D CA 1.240 55.300 54.000 0.100 0.000 0.992 212 D CB 1.527 42.411 40.800 0.140 0.000 1.145 212 D HN 0.695 nan 8.370 nan 0.000 0.523 213 G N 0.426 109.281 108.800 0.091 0.000 2.570 213 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.686 213 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.686 213 G C 0.062 174.997 174.900 0.058 0.000 1.257 213 G CA -0.004 45.140 45.100 0.073 0.000 0.846 213 G HN 0.501 nan 8.290 nan 0.000 0.627 214 D N -0.853 119.571 120.400 0.040 0.000 2.347 214 D HA 0.079 4.719 4.640 -0.000 0.000 0.215 214 D C 0.969 177.257 176.300 -0.020 0.000 0.976 214 D CA 0.928 54.939 54.000 0.018 0.000 0.884 214 D CB 0.263 41.070 40.800 0.011 0.000 0.915 214 D HN 0.480 nan 8.370 nan 0.000 0.526 215 N N 0.555 119.246 118.700 -0.015 0.000 2.733 215 N HA 0.178 4.918 4.740 -0.000 0.000 0.271 215 N C -2.843 172.653 175.510 -0.023 0.000 1.720 215 N CA -1.966 51.055 53.050 -0.049 0.000 0.803 215 N CB 0.768 39.240 38.487 -0.024 0.000 1.208 215 N HN -0.123 nan 8.380 nan 0.000 0.498 216 P HA 0.037 nan 4.420 nan 0.000 0.266 216 P C 0.335 177.625 177.300 -0.018 0.000 1.195 216 P CA 0.124 63.228 63.100 0.008 0.000 0.768 216 P CB 1.345 33.075 31.700 0.050 0.000 0.838 217 N N 1.718 120.408 118.700 -0.016 0.000 2.223 217 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 217 N C 0.188 175.680 175.510 -0.030 0.000 1.016 217 N CA 0.521 53.566 53.050 -0.008 0.000 0.863 217 N CB -0.027 38.459 38.487 -0.001 0.000 0.983 217 N HN 0.389 nan 8.380 nan 0.000 0.429 218 L N 0.889 122.041 121.223 -0.117 0.000 2.343 218 L HA 0.189 4.529 4.340 -0.000 0.000 0.278 218 L C -1.183 175.508 176.870 -0.298 0.000 0.996 218 L CA -0.765 53.916 54.840 -0.265 0.000 0.831 218 L CB 1.534 43.209 42.059 -0.640 0.000 1.232 218 L HN 0.138 nan 8.230 nan 0.000 0.413 219 Y N 4.822 124.883 120.300 -0.399 0.000 2.767 219 Y HA 0.340 4.890 4.550 -0.000 0.000 0.354 219 Y C -0.459 175.396 175.900 -0.074 0.000 1.292 219 Y CA -1.061 56.861 58.100 -0.296 0.000 1.749 219 Y CB -0.499 37.725 38.460 -0.393 0.000 1.841 219 Y HN 0.223 nan 8.280 nan 0.000 0.454 220 F N 1.656 121.542 119.950 -0.107 0.000 2.368 220 F HA 0.483 5.010 4.527 -0.000 0.000 0.315 220 F C 0.285 175.881 175.800 -0.340 0.000 1.145 220 F CA -0.643 57.193 58.000 -0.273 0.000 1.095 220 F CB 0.598 39.526 39.000 -0.119 0.000 1.286 220 F HN 0.452 nan 8.300 nan 0.000 0.530 221 H N -4.474 114.597 119.070 0.002 0.000 2.969 221 H HA 0.250 4.806 4.556 -0.000 0.000 0.304 221 H C 0.152 175.406 175.328 -0.123 0.000 1.400 221 H CA -0.644 55.337 56.048 -0.112 0.000 1.182 221 H CB -0.008 29.624 29.762 -0.215 0.000 1.865 221 H HN 0.260 nan 8.280 nan 0.000 0.512 222 S N -0.953 114.754 115.700 0.012 0.000 2.440 222 S HA -0.201 4.269 4.470 -0.000 0.000 0.240 222 S C 1.711 176.336 174.600 0.043 0.000 1.014 222 S CA 1.396 59.550 58.200 -0.077 0.000 0.980 222 S CB -0.926 62.163 63.200 -0.185 0.000 0.775 222 S HN 0.872 nan 8.310 nan 0.000 0.499 223 E N 1.177 121.524 120.200 0.245 0.000 2.482 223 E HA 0.086 4.436 4.350 -0.000 0.000 0.196 223 E C 0.470 177.139 176.600 0.115 0.000 1.047 223 E CA 0.683 57.205 56.400 0.203 0.000 0.869 223 E CB -0.396 29.429 29.700 0.208 0.000 0.836 223 E HN 0.660 nan 8.360 nan 0.000 0.520 224 D N -1.002 119.369 120.400 -0.049 0.000 2.388 224 D HA 0.509 5.149 4.640 -0.000 0.000 0.254 224 D C -0.661 175.566 176.300 -0.121 0.000 1.111 224 D CA -0.472 53.432 54.000 -0.159 0.000 0.993 224 D CB 1.973 42.562 40.800 -0.351 0.000 1.118 224 D HN 0.063 nan 8.370 nan 0.000 0.502 225 V N 2.045 121.882 119.914 -0.129 0.000 2.482 225 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 225 V C 0.019 175.999 176.094 -0.190 0.000 1.026 225 V CA -0.662 61.569 62.300 -0.115 0.000 0.856 225 V CB 1.470 33.267 31.823 -0.043 0.000 1.001 225 V HN 0.333 nan 8.190 nan 0.000 0.424 226 I N 5.260 125.687 120.570 -0.239 0.000 2.353 226 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 226 I C -0.213 175.753 176.117 -0.252 0.000 0.992 226 I CA -0.598 60.520 61.300 -0.304 0.000 1.268 226 I CB 1.581 39.345 38.000 -0.393 0.000 1.387 226 I HN 0.434 nan 8.210 nan 0.000 0.478 227 L N 7.070 128.142 121.223 -0.251 0.000 2.350 227 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 227 L C -0.466 176.259 176.870 -0.242 0.000 1.099 227 L CA 0.257 54.952 54.840 -0.243 0.000 0.808 227 L CB 1.260 43.171 42.059 -0.247 0.000 1.149 227 L HN 0.778 nan 8.230 nan 0.000 0.442 228 C N 6.148 125.306 119.300 -0.237 0.000 3.002 228 C HA 0.466 4.926 4.460 -0.000 0.000 0.248 228 C C 0.986 175.853 174.990 -0.204 0.000 1.153 228 C CA -0.126 58.760 59.018 -0.219 0.000 1.502 228 C CB -0.770 26.840 27.740 -0.217 0.000 1.805 228 C HN 0.780 nan 8.230 nan 0.000 0.450 229 V N 2.347 122.124 119.914 -0.229 0.000 3.621 229 V HA 0.339 4.458 4.120 -0.000 0.000 0.263 229 V C 0.767 176.817 176.094 -0.073 0.000 1.272 229 V CA 0.391 62.565 62.300 -0.210 0.000 1.080 229 V CB -0.788 30.653 31.823 -0.636 0.000 0.816 229 V HN 0.604 nan 8.190 nan 0.000 0.451 230 L N 2.541 123.699 121.223 -0.108 0.000 2.453 230 L HA 0.396 4.736 4.340 -0.000 0.000 0.261 230 L C -2.000 174.799 176.870 -0.118 0.000 1.179 230 L CA -1.689 53.108 54.840 -0.072 0.000 0.813 230 L CB 0.347 42.375 42.059 -0.052 0.000 1.110 230 L HN 0.076 nan 8.230 nan 0.000 0.466 231 P HA 0.098 nan 4.420 nan 0.000 0.276 231 P C 0.151 177.232 177.300 -0.364 0.000 1.243 231 P CA -0.218 62.764 63.100 -0.198 0.000 0.768 231 P CB 1.000 32.641 31.700 -0.098 0.000 0.856 232 M N 2.691 122.014 119.600 -0.460 0.000 2.460 232 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 232 M C 1.543 177.477 176.300 -0.610 0.000 1.071 232 M CA 1.620 56.494 55.300 -0.710 0.000 1.096 232 M CB -0.701 31.124 32.600 -1.291 0.000 1.408 232 M HN 0.356 nan 8.290 nan 0.000 0.463 233 F N -0.765 119.001 119.950 -0.307 0.000 2.407 233 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 233 F C 0.936 176.784 175.800 0.080 0.000 1.097 233 F CA 0.325 58.348 58.000 0.040 0.000 1.422 233 F CB -1.114 37.913 39.000 0.044 0.000 1.067 233 F HN 0.027 nan 8.300 nan 0.000 0.539 234 H N 0.800 119.255 119.070 -1.025 0.000 2.646 234 H HA 0.218 4.774 4.556 -0.000 0.000 0.325 234 H C 1.218 176.394 175.328 -0.254 0.000 1.075 234 H CA -0.350 55.298 56.048 -0.666 0.000 1.421 234 H CB 0.909 30.257 29.762 -0.691 0.000 1.461 234 H HN 0.124 nan 8.280 nan 0.000 0.525 235 I N 5.022 125.281 120.570 -0.518 0.000 2.399 235 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 235 I C 1.580 177.601 176.117 -0.161 0.000 1.146 235 I CA 1.397 62.536 61.300 -0.269 0.000 1.412 235 I CB -0.691 37.173 38.000 -0.226 0.000 1.076 235 I HN 0.788 nan 8.210 nan 0.000 0.432 236 Y N 0.976 121.190 120.300 -0.144 0.000 2.181 236 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 236 Y C 2.329 178.196 175.900 -0.054 0.000 1.146 236 Y CA 1.943 60.042 58.100 -0.001 0.000 1.164 236 Y CB -0.590 37.963 38.460 0.156 0.000 0.982 236 Y HN 0.186 nan 8.280 nan 0.000 0.515 237 A N 0.213 122.942 122.820 -0.152 0.000 1.898 237 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 237 A C 2.304 179.697 177.584 -0.318 0.000 1.183 237 A CA 1.187 53.053 52.037 -0.285 0.000 0.622 237 A CB -1.191 17.694 19.000 -0.192 0.000 0.824 237 A HN 0.610 nan 8.150 nan 0.000 0.444 238 L N -0.047 121.006 121.223 -0.283 0.000 2.081 238 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 238 L C 2.292 178.991 176.870 -0.285 0.000 1.080 238 L CA 2.194 56.861 54.840 -0.289 0.000 0.754 238 L CB -0.251 41.682 42.059 -0.211 0.000 0.893 238 L HN 0.583 nan 8.230 nan 0.000 0.433 239 N N -1.042 117.504 118.700 -0.256 0.000 2.244 239 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 239 N C 1.773 177.153 175.510 -0.216 0.000 1.047 239 N CA 1.589 54.516 53.050 -0.206 0.000 0.870 239 N CB 0.050 38.439 38.487 -0.164 0.000 1.041 239 N HN 0.217 nan 8.380 nan 0.000 0.448 240 S N 0.430 115.916 115.700 -0.355 0.000 2.447 240 S HA 0.107 4.577 4.470 -0.000 0.000 0.233 240 S C 1.936 176.391 174.600 -0.241 0.000 1.006 240 S CA 0.582 58.580 58.200 -0.337 0.000 0.957 240 S CB 0.127 62.910 63.200 -0.695 0.000 0.773 240 S HN 0.337 nan 8.310 nan 0.000 0.507 241 I N -0.270 120.121 120.570 -0.299 0.000 3.196 241 I HA 0.069 4.239 4.170 -0.000 0.000 0.248 241 I C 2.233 178.229 176.117 -0.203 0.000 1.105 241 I CA 0.371 61.522 61.300 -0.247 0.000 1.482 241 I CB -0.294 37.544 38.000 -0.269 0.000 1.400 241 I HN 0.244 nan 8.210 nan 0.000 0.464 242 M N 1.240 120.711 119.600 -0.216 0.000 2.074 242 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 242 M C 2.351 178.580 176.300 -0.118 0.000 1.079 242 M CA 2.080 57.270 55.300 -0.183 0.000 1.119 242 M CB -0.095 32.367 32.600 -0.230 0.000 1.297 242 M HN 0.124 nan 8.290 nan 0.000 0.416 243 L N -0.066 121.082 121.223 -0.125 0.000 2.012 243 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 243 L C 2.651 179.546 176.870 0.041 0.000 1.073 243 L CA 1.472 56.295 54.840 -0.028 0.000 0.748 243 L CB -0.919 41.123 42.059 -0.028 0.000 0.891 243 L HN 0.557 nan 8.230 nan 0.000 0.431 244 C N -0.013 119.306 119.300 0.032 0.000 2.429 244 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 244 C C 2.926 177.983 174.990 0.111 0.000 1.262 244 C CA 0.808 59.896 59.018 0.116 0.000 1.733 244 C CB -1.547 26.304 27.740 0.185 0.000 2.010 244 C HN 0.721 nan 8.230 nan 0.000 0.483 245 G N 0.419 109.223 108.800 0.006 0.000 2.440 245 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 245 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 245 G C 1.547 176.484 174.900 0.062 0.000 1.154 245 G CA 0.711 45.785 45.100 -0.044 0.000 0.767 245 G HN 0.526 nan 8.290 nan 0.000 0.552 246 L N 0.155 121.433 121.223 0.091 0.000 2.005 246 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 246 L C 2.923 179.921 176.870 0.213 0.000 1.072 246 L CA 1.583 56.551 54.840 0.214 0.000 0.744 246 L CB -0.495 41.657 42.059 0.155 0.000 0.895 246 L HN 0.263 nan 8.230 nan 0.000 0.433 247 R N 0.274 120.839 120.500 0.108 0.000 2.117 247 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 247 R C 1.903 178.217 176.300 0.023 0.000 1.143 247 R CA 1.734 57.839 56.100 0.009 0.000 0.968 247 R CB -0.700 29.569 30.300 -0.052 0.000 0.863 247 R HN 0.135 nan 8.270 nan 0.000 0.444 248 V N 0.018 119.959 119.914 0.044 0.000 2.951 248 V HA 0.156 4.276 4.120 -0.000 0.000 0.255 248 V C 1.356 177.315 176.094 -0.225 0.000 1.088 248 V CA 1.377 63.674 62.300 -0.005 0.000 1.109 248 V CB 0.030 31.906 31.823 0.088 0.000 0.724 248 V HN 0.799 nan 8.190 nan 0.000 0.471 249 G N -0.004 108.619 108.800 -0.296 0.000 2.132 249 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.228 249 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.228 249 G C 0.143 174.763 174.900 -0.467 0.000 1.000 249 G CA 0.178 44.654 45.100 -1.039 0.000 0.693 249 G HN 1.029 nan 8.290 nan 0.000 0.515 250 A N 0.713 123.486 122.820 -0.077 0.000 2.310 250 A HA 0.840 5.160 4.320 -0.000 0.000 0.299 250 A C -1.488 176.143 177.584 0.077 0.000 1.147 250 A CA -1.268 50.743 52.037 -0.043 0.000 0.818 250 A CB 1.059 19.971 19.000 -0.147 0.000 1.096 250 A HN 0.225 nan 8.150 nan 0.000 0.495 251 P HA 0.339 nan 4.420 nan 0.000 0.275 251 P C -0.919 176.342 177.300 -0.066 0.000 1.228 251 P CA 0.163 63.285 63.100 0.037 0.000 0.786 251 P CB 0.815 32.545 31.700 0.051 0.000 0.927 252 I N 3.134 123.646 120.570 -0.097 0.000 2.362 252 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 252 I C 0.283 176.299 176.117 -0.167 0.000 0.994 252 I CA -1.120 60.089 61.300 -0.152 0.000 1.158 252 I CB 1.669 39.570 38.000 -0.164 0.000 1.315 252 I HN 0.160 nan 8.210 nan 0.000 0.451 253 L N 8.887 129.986 121.223 -0.207 0.000 2.312 253 L HA 0.416 4.756 4.340 -0.000 0.000 0.287 253 L C -0.330 176.392 176.870 -0.247 0.000 1.091 253 L CA 0.252 54.925 54.840 -0.277 0.000 0.846 253 L CB -0.126 41.729 42.059 -0.340 0.000 1.219 253 L HN 0.364 nan 8.230 nan 0.000 0.439 254 I N 6.253 126.697 120.570 -0.210 0.000 2.325 254 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 254 I C -0.194 175.843 176.117 -0.134 0.000 1.019 254 I CA -0.190 61.010 61.300 -0.167 0.000 1.302 254 I CB 0.917 38.834 38.000 -0.138 0.000 1.401 254 I HN 0.443 nan 8.210 nan 0.000 0.485 255 M N 8.335 127.872 119.600 -0.105 0.000 2.023 255 M HA 0.312 4.792 4.480 -0.000 0.000 0.325 255 M C -1.906 174.402 176.300 0.013 0.000 0.963 255 M CA -2.408 52.874 55.300 -0.030 0.000 0.928 255 M CB 0.793 33.395 32.600 0.004 0.000 1.429 255 M HN 0.165 nan 8.290 nan 0.000 0.404 256 P HA -0.131 nan 4.420 nan 0.000 0.217 256 P C 0.106 177.434 177.300 0.047 0.000 1.151 256 P CA 1.940 65.046 63.100 0.010 0.000 0.849 256 P CB 0.290 32.001 31.700 0.020 0.000 0.787 257 K N -0.709 119.744 120.400 0.088 0.000 2.557 257 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 257 K C -1.312 175.375 176.600 0.144 0.000 0.933 257 K CA -0.819 55.527 56.287 0.099 0.000 0.820 257 K CB 0.317 32.859 32.500 0.070 0.000 1.330 257 K HN 0.124 nan 8.250 nan 0.000 0.432 258 F N -0.935 119.021 119.950 0.009 0.000 2.551 258 F HA 0.825 5.352 4.527 0.000 0.000 0.316 258 F C 0.367 176.173 175.800 0.010 0.000 1.089 258 F CA -0.818 57.182 58.000 0.001 0.000 0.915 258 F CB 1.681 40.670 39.000 -0.019 0.000 1.186 258 F HN 0.699 nan 8.300 nan 0.000 0.456 259 E N 4.824 125.057 120.200 0.055 0.000 2.003 259 E HA 0.323 4.673 4.350 -0.000 0.000 0.279 259 E C -0.307 176.343 176.600 0.083 0.000 1.132 259 E CA -0.546 55.840 56.400 -0.024 0.000 0.888 259 E CB 0.532 30.253 29.700 0.034 0.000 1.056 259 E HN 0.883 nan 8.360 nan 0.000 0.399 260 I N 1.926 122.462 120.570 -0.057 0.000 2.710 260 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 260 I C 1.531 177.708 176.117 0.099 0.000 1.181 260 I CA 2.067 63.455 61.300 0.146 0.000 1.430 260 I CB 0.452 38.485 38.000 0.055 0.000 1.367 260 I HN 0.817 nan 8.210 nan 0.000 0.577 261 G N 3.980 112.852 108.800 0.119 0.000 2.259 261 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 261 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 261 G C 0.556 175.499 174.900 0.071 0.000 1.001 261 G CA 0.288 45.434 45.100 0.076 0.000 0.627 261 G HN 0.925 nan 8.290 nan 0.000 0.501 262 S N -0.450 115.304 115.700 0.089 0.000 2.650 262 S HA 0.599 5.069 4.470 -0.000 0.000 0.240 262 S C 2.251 176.889 174.600 0.062 0.000 1.007 262 S CA 0.955 59.200 58.200 0.076 0.000 0.984 262 S CB 0.361 63.613 63.200 0.086 0.000 0.910 262 S HN 1.674 nan 8.310 nan 0.000 0.509 263 L N 1.035 122.295 121.223 0.061 0.000 2.141 263 L HA 0.380 4.720 4.340 -0.000 0.000 0.209 263 L C 2.524 179.355 176.870 -0.064 0.000 1.094 263 L CA 1.707 56.550 54.840 0.006 0.000 0.763 263 L CB -1.778 40.267 42.059 -0.024 0.000 0.908 263 L HN 0.565 nan 8.230 nan 0.000 0.437 264 L N 0.192 121.342 121.223 -0.122 0.000 2.079 264 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 264 L C 2.971 179.670 176.870 -0.284 0.000 1.081 264 L CA 1.284 55.955 54.840 -0.281 0.000 0.752 264 L CB -1.082 40.653 42.059 -0.540 0.000 0.896 264 L HN 0.538 nan 8.230 nan 0.000 0.433 265 G N 0.072 108.785 108.800 -0.146 0.000 2.433 265 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 265 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 265 G C 1.645 176.584 174.900 0.065 0.000 1.186 265 G CA 0.533 45.658 45.100 0.042 0.000 0.779 265 G HN 0.190 nan 8.290 nan 0.000 0.543 266 L N 0.183 121.448 121.223 0.069 0.000 1.989 266 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 266 L C 2.921 179.868 176.870 0.129 0.000 1.071 266 L CA 0.997 55.921 54.840 0.140 0.000 0.749 266 L CB -0.310 41.800 42.059 0.086 0.000 0.890 266 L HN 0.220 nan 8.230 nan 0.000 0.431 267 I N -0.508 120.077 120.570 0.024 0.000 2.194 267 I HA -0.369 3.801 4.170 -0.000 0.000 0.246 267 I C 2.597 178.738 176.117 0.040 0.000 1.093 267 I CA 1.731 63.031 61.300 0.001 0.000 1.355 267 I CB -0.353 37.609 38.000 -0.064 0.000 1.046 267 I HN 0.404 nan 8.210 nan 0.000 0.413 268 E N 1.425 121.653 120.200 0.046 0.000 2.028 268 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 268 E C 2.314 178.938 176.600 0.040 0.000 0.988 268 E CA 1.229 57.670 56.400 0.069 0.000 0.799 268 E CB -0.049 29.732 29.700 0.136 0.000 0.755 268 E HN 0.268 nan 8.360 nan 0.000 0.447 269 K N -0.341 120.070 120.400 0.020 0.000 2.044 269 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 269 K C 1.498 177.968 176.600 -0.216 0.000 1.049 269 K CA 1.656 57.875 56.287 -0.114 0.000 0.927 269 K CB -0.176 32.215 32.500 -0.181 0.000 0.713 269 K HN 0.274 nan 8.250 nan 0.000 0.443 270 Y N 0.194 120.493 120.300 -0.001 0.000 2.457 270 Y HA 0.167 4.717 4.550 -0.000 0.000 0.263 270 Y C 0.034 175.924 175.900 -0.017 0.000 1.164 270 Y CA -0.008 58.086 58.100 -0.010 0.000 1.274 270 Y CB 0.506 38.952 38.460 -0.023 0.000 1.097 270 Y HN 0.018 nan 8.280 nan 0.000 0.523 271 K N 0.198 120.654 120.400 0.094 0.000 3.150 271 K HA -0.156 4.164 4.320 -0.000 0.000 0.267 271 K C -0.714 175.907 176.600 0.036 0.000 1.028 271 K CA 0.080 56.400 56.287 0.054 0.000 0.753 271 K CB -1.632 30.894 32.500 0.044 0.000 1.288 271 K HN 0.008 nan 8.250 nan 0.000 0.473 272 V N 1.460 121.386 119.914 0.020 0.000 2.599 272 V HA -0.061 4.058 4.120 -0.000 0.000 0.300 272 V C 1.593 177.648 176.094 -0.066 0.000 1.034 272 V CA 1.073 63.346 62.300 -0.045 0.000 1.115 272 V CB 1.461 33.234 31.823 -0.083 0.000 0.934 272 V HN 0.619 nan 8.190 nan 0.000 0.485 273 S N 3.703 119.349 115.700 -0.090 0.000 2.539 273 S HA 0.311 4.781 4.470 -0.000 0.000 0.226 273 S C 0.152 174.673 174.600 -0.132 0.000 1.054 273 S CA -0.079 58.077 58.200 -0.074 0.000 0.910 273 S CB 0.249 63.427 63.200 -0.036 0.000 0.818 273 S HN 0.409 nan 8.310 nan 0.000 0.490 274 I N 2.292 122.744 120.570 -0.198 0.000 2.382 274 I HA 0.660 4.830 4.170 -0.000 0.000 0.286 274 I C -0.291 175.673 176.117 -0.255 0.000 1.002 274 I CA -1.104 60.042 61.300 -0.257 0.000 1.135 274 I CB 1.458 39.242 38.000 -0.359 0.000 1.288 274 I HN 0.292 nan 8.210 nan 0.000 0.448 275 A N 8.325 130.994 122.820 -0.253 0.000 2.536 275 A HA 0.778 5.098 4.320 -0.000 0.000 0.329 275 A C -2.650 174.808 177.584 -0.210 0.000 1.321 275 A CA -1.350 50.540 52.037 -0.245 0.000 0.804 275 A CB -0.029 18.805 19.000 -0.276 0.000 1.126 275 A HN 0.376 nan 8.150 nan 0.000 0.480 276 P HA 0.387 nan 4.420 nan 0.000 0.281 276 P C -0.523 176.706 177.300 -0.118 0.000 1.286 276 P CA 0.037 63.083 63.100 -0.090 0.000 0.772 276 P CB 1.412 33.094 31.700 -0.030 0.000 0.862 277 V N 4.687 124.533 119.914 -0.113 0.000 3.087 277 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 277 V C -0.314 175.728 176.094 -0.087 0.000 1.187 277 V CA -1.085 61.140 62.300 -0.125 0.000 0.999 277 V CB 2.714 34.436 31.823 -0.167 0.000 1.049 277 V HN 0.379 nan 8.190 nan 0.000 0.431 278 V N 3.655 123.533 119.914 -0.060 0.000 3.096 278 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 278 V C -1.663 174.415 176.094 -0.028 0.000 1.088 278 V CA -0.421 61.852 62.300 -0.046 0.000 1.129 278 V CB 0.365 32.180 31.823 -0.013 0.000 1.014 278 V HN 0.787 nan 8.190 nan 0.000 0.486 279 P HA -0.102 nan 4.420 nan 0.000 0.215 279 P C -1.283 176.021 177.300 0.006 0.000 1.163 279 P CA 2.442 65.533 63.100 -0.016 0.000 0.894 279 P CB -1.137 30.552 31.700 -0.020 0.000 0.791 280 P HA -0.120 nan 4.420 nan 0.000 0.215 280 P C 1.583 178.912 177.300 0.049 0.000 1.157 280 P CA 1.501 64.619 63.100 0.030 0.000 0.868 280 P CB -0.529 31.189 31.700 0.030 0.000 0.788 281 V N 0.027 119.983 119.914 0.070 0.000 2.490 281 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 281 V C 2.881 179.003 176.094 0.046 0.000 1.061 281 V CA 1.789 64.146 62.300 0.094 0.000 1.064 281 V CB -1.084 30.819 31.823 0.133 0.000 0.670 281 V HN 0.064 nan 8.190 nan 0.000 0.461 282 M N -0.414 119.197 119.600 0.018 0.000 2.132 282 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 282 M C 2.501 178.838 176.300 0.062 0.000 1.065 282 M CA 2.524 57.833 55.300 0.015 0.000 1.122 282 M CB -0.146 32.447 32.600 -0.011 0.000 1.365 282 M HN 0.404 nan 8.290 nan 0.000 0.411 283 M N -1.081 118.549 119.600 0.049 0.000 2.117 283 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 283 M C 2.147 178.484 176.300 0.061 0.000 1.065 283 M CA 2.687 58.019 55.300 0.053 0.000 1.114 283 M CB -1.915 30.706 32.600 0.034 0.000 1.361 283 M HN 0.500 nan 8.290 nan 0.000 0.408 284 S N 1.290 117.026 115.700 0.061 0.000 2.354 284 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 284 S C 2.023 176.670 174.600 0.079 0.000 1.035 284 S CA 1.903 60.140 58.200 0.063 0.000 1.037 284 S CB -0.981 62.258 63.200 0.066 0.000 0.956 284 S HN 0.946 nan 8.310 nan 0.000 0.428 285 I N 0.476 121.108 120.570 0.104 0.000 2.423 285 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 285 I C 2.243 178.483 176.117 0.205 0.000 1.151 285 I CA 1.403 62.793 61.300 0.150 0.000 1.421 285 I CB -0.551 37.547 38.000 0.165 0.000 1.079 285 I HN 0.216 nan 8.210 nan 0.000 0.431 286 A N 1.766 124.704 122.820 0.198 0.000 1.968 286 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 286 A C 2.185 179.763 177.584 -0.011 0.000 1.169 286 A CA 1.229 53.332 52.037 0.111 0.000 0.638 286 A CB -0.358 18.733 19.000 0.150 0.000 0.812 286 A HN 0.535 nan 8.150 nan 0.000 0.446 287 K N 0.259 120.671 120.400 0.021 0.000 2.387 287 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 287 K C 0.471 177.074 176.600 0.005 0.000 1.022 287 K CA 0.102 56.390 56.287 0.002 0.000 1.128 287 K CB 0.327 32.835 32.500 0.013 0.000 0.853 287 K HN 0.278 nan 8.250 nan 0.000 0.523 288 S N 2.712 118.421 115.700 0.016 0.000 2.516 288 S HA 0.075 4.545 4.470 -0.000 0.000 0.282 288 S C -1.323 173.286 174.600 0.016 0.000 1.286 288 S CA -1.383 56.834 58.200 0.029 0.000 1.066 288 S CB 0.611 63.843 63.200 0.052 0.000 0.884 288 S HN 0.109 nan 8.310 nan 0.000 0.491 289 P HA 0.094 nan 4.420 nan 0.000 0.237 289 P C -0.116 177.201 177.300 0.029 0.000 1.178 289 P CA 0.471 63.580 63.100 0.015 0.000 0.766 289 P CB 0.136 31.845 31.700 0.014 0.000 0.876 290 D N -0.792 119.648 120.400 0.067 0.000 2.368 290 D HA 0.067 4.707 4.640 -0.000 0.000 0.218 290 D C 1.699 178.104 176.300 0.175 0.000 1.112 290 D CA -0.234 53.829 54.000 0.105 0.000 0.834 290 D CB -0.088 40.808 40.800 0.159 0.000 0.953 290 D HN -0.029 nan 8.370 nan 0.000 0.505 291 L N 1.520 122.807 121.223 0.107 0.000 1.997 291 L HA -0.220 4.119 4.340 -0.000 0.000 0.216 291 L C 1.504 178.440 176.870 0.111 0.000 1.074 291 L CA 1.885 56.785 54.840 0.100 0.000 0.763 291 L CB -0.799 41.227 42.059 -0.056 0.000 0.890 291 L HN 0.093 nan 8.230 nan 0.000 0.434 292 D N -1.813 118.614 120.400 0.045 0.000 2.392 292 D HA -0.143 4.497 4.640 -0.000 0.000 0.228 292 D C 1.570 177.882 176.300 0.020 0.000 1.003 292 D CA 0.689 54.706 54.000 0.029 0.000 0.917 292 D CB -0.327 40.474 40.800 0.003 0.000 0.890 292 D HN 0.319 nan 8.370 nan 0.000 0.532 293 K N -0.913 119.493 120.400 0.010 0.000 2.361 293 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 293 K C -0.071 176.414 176.600 -0.191 0.000 1.032 293 K CA 0.140 56.365 56.287 -0.104 0.000 1.048 293 K CB 0.225 32.621 32.500 -0.174 0.000 0.842 293 K HN 0.312 nan 8.250 nan 0.000 0.526 294 H N -0.154 118.933 119.070 0.027 0.000 2.567 294 H HA 0.128 4.684 4.556 -0.000 0.000 0.345 294 H C -0.782 174.569 175.328 0.039 0.000 1.169 294 H CA -0.815 55.254 56.048 0.035 0.000 1.227 294 H CB 1.266 31.059 29.762 0.051 0.000 1.607 294 H HN -0.149 nan 8.280 nan 0.000 0.534 295 D N 2.201 122.701 120.400 0.167 0.000 2.479 295 D HA 0.051 4.691 4.640 -0.000 0.000 0.218 295 D C -0.181 176.188 176.300 0.114 0.000 1.131 295 D CA -0.217 53.847 54.000 0.107 0.000 0.916 295 D CB 0.298 41.139 40.800 0.069 0.000 1.022 295 D HN 0.291 nan 8.370 nan 0.000 0.515 296 L N 2.970 124.268 121.223 0.126 0.000 2.653 296 L HA 0.038 4.378 4.340 -0.000 0.000 0.231 296 L C 2.185 179.116 176.870 0.102 0.000 1.153 296 L CA 0.247 55.160 54.840 0.122 0.000 0.933 296 L CB -1.146 41.029 42.059 0.195 0.000 1.175 296 L HN 0.403 nan 8.230 nan 0.000 0.473 297 S N -0.283 115.468 115.700 0.086 0.000 2.440 297 S HA -0.213 4.257 4.470 -0.000 0.000 0.240 297 S C 2.051 176.692 174.600 0.068 0.000 1.014 297 S CA 1.524 59.768 58.200 0.074 0.000 0.980 297 S CB -0.400 62.836 63.200 0.060 0.000 0.775 297 S HN 0.577 nan 8.310 nan 0.000 0.499 298 S N 0.900 116.634 115.700 0.057 0.000 2.461 298 S HA 0.223 4.693 4.470 -0.000 0.000 0.228 298 S C 0.726 175.347 174.600 0.035 0.000 1.005 298 S CA -0.305 57.923 58.200 0.047 0.000 0.942 298 S CB -0.764 62.457 63.200 0.035 0.000 0.776 298 S HN 0.535 nan 8.310 nan 0.000 0.514 299 L N 2.481 123.718 121.223 0.022 0.000 2.562 299 L HA 0.182 4.522 4.340 -0.000 0.000 0.271 299 L C 1.588 178.465 176.870 0.012 0.000 1.167 299 L CA -0.087 54.739 54.840 -0.024 0.000 0.917 299 L CB 0.489 42.508 42.059 -0.067 0.000 1.187 299 L HN 0.354 nan 8.230 nan 0.000 0.482 300 R N 3.332 123.833 120.500 0.002 0.000 2.140 300 R HA 0.269 4.609 4.340 -0.000 0.000 0.200 300 R C 0.214 176.465 176.300 -0.082 0.000 1.069 300 R CA 0.255 56.414 56.100 0.099 0.000 1.088 300 R CB 0.598 31.081 30.300 0.305 0.000 1.012 300 R HN 0.537 nan 8.270 nan 0.000 0.500 301 M N 1.034 120.424 119.600 -0.351 0.000 2.457 301 M HA 0.462 4.942 4.480 -0.000 0.000 0.300 301 M C -1.774 174.296 176.300 -0.384 0.000 1.141 301 M CA -0.530 54.416 55.300 -0.590 0.000 0.901 301 M CB 2.401 34.163 32.600 -1.395 0.000 1.687 301 M HN -0.066 nan 8.290 nan 0.000 0.449 302 I N 4.470 124.856 120.570 -0.307 0.000 2.410 302 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 302 I C -0.614 175.397 176.117 -0.177 0.000 1.009 302 I CA -0.764 60.385 61.300 -0.251 0.000 1.111 302 I CB 1.760 39.607 38.000 -0.255 0.000 1.262 302 I HN 0.608 nan 8.210 nan 0.000 0.443 303 K N 4.803 125.120 120.400 -0.138 0.000 2.206 303 K HA 0.593 4.913 4.320 -0.000 0.000 0.264 303 K C 0.275 176.840 176.600 -0.058 0.000 0.967 303 K CA -0.299 55.949 56.287 -0.065 0.000 0.844 303 K CB 1.892 34.398 32.500 0.010 0.000 1.099 303 K HN 0.821 nan 8.250 nan 0.000 0.441 313 L N 1.370 122.603 121.223 0.015 0.000 2.447 313 L HA 0.129 4.469 4.340 -0.000 0.000 0.225 313 L C 2.159 179.046 176.870 0.027 0.000 1.148 313 L CA 3.012 57.864 54.840 0.021 0.000 0.808 313 L CB -1.468 40.603 42.059 0.019 0.000 0.928 313 L HN 0.633 nan 8.230 nan 0.000 0.448 314 E N 0.107 120.320 120.200 0.022 0.000 2.046 314 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 314 E C 2.276 178.896 176.600 0.032 0.000 0.982 314 E CA 1.211 57.626 56.400 0.025 0.000 0.800 314 E CB -0.279 29.431 29.700 0.016 0.000 0.756 314 E HN 0.862 nan 8.360 nan 0.000 0.449 315 D N 0.837 121.252 120.400 0.026 0.000 2.097 315 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 315 D C 2.119 178.432 176.300 0.023 0.000 0.989 315 D CA 2.088 56.102 54.000 0.024 0.000 0.827 315 D CB -1.264 39.547 40.800 0.018 0.000 0.966 315 D HN 0.324 nan 8.370 nan 0.000 0.456 316 T N -1.914 112.652 114.554 0.021 0.000 2.777 316 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 316 T C 2.226 176.941 174.700 0.025 0.000 1.040 316 T CA 1.699 63.806 62.100 0.011 0.000 1.141 316 T CB -0.407 68.465 68.868 0.008 0.000 0.868 316 T HN 0.268 nan 8.240 nan 0.000 0.444 317 V N 2.132 122.088 119.914 0.070 0.000 2.255 317 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 317 V C 3.060 179.255 176.094 0.169 0.000 1.051 317 V CA 2.228 64.625 62.300 0.162 0.000 1.018 317 V CB -0.675 31.236 31.823 0.146 0.000 0.641 317 V HN 0.506 nan 8.190 nan 0.000 0.445 318 R N -0.148 120.413 120.500 0.101 0.000 2.193 318 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 318 R C 2.264 178.597 176.300 0.055 0.000 1.110 318 R CA 1.245 57.398 56.100 0.089 0.000 0.988 318 R CB -0.424 29.912 30.300 0.060 0.000 0.871 318 R HN 0.565 nan 8.270 nan 0.000 0.458 319 A N 1.105 123.936 122.820 0.019 0.000 1.930 319 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 319 A C 1.709 179.243 177.584 -0.082 0.000 1.176 319 A CA 0.882 52.907 52.037 -0.020 0.000 0.632 319 A CB 0.101 19.087 19.000 -0.024 0.000 0.819 319 A HN 0.002 nan 8.150 nan 0.000 0.445 320 K N -1.153 119.149 120.400 -0.163 0.000 2.305 320 K HA 0.132 4.452 4.320 -0.000 0.000 0.199 320 K C -0.646 175.552 176.600 -0.670 0.000 1.047 320 K CA 0.516 56.541 56.287 -0.436 0.000 0.976 320 K CB -0.055 32.081 32.500 -0.607 0.000 0.765 320 K HN 0.479 nan 8.250 nan 0.000 0.474 321 F N 1.629 121.582 119.950 0.005 0.000 2.542 321 F HA 0.241 4.768 4.527 -0.000 0.000 0.323 321 F C -1.658 174.149 175.800 0.012 0.000 1.411 321 F CA -2.315 55.688 58.000 0.005 0.000 1.124 321 F CB 1.196 40.191 39.000 -0.007 0.000 1.331 321 F HN -0.134 nan 8.300 nan 0.000 0.560 322 P HA -0.247 nan 4.420 nan 0.000 0.219 322 P C 1.317 178.678 177.300 0.102 0.000 1.146 322 P CA 1.438 64.590 63.100 0.087 0.000 0.808 322 P CB 0.280 32.007 31.700 0.045 0.000 0.779 323 Q N 0.219 120.093 119.800 0.122 0.000 2.311 323 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 323 Q C 0.832 176.906 176.000 0.124 0.000 0.954 323 Q CA 0.616 56.487 55.803 0.114 0.000 0.885 323 Q CB -0.539 28.267 28.738 0.112 0.000 0.963 323 Q HN 0.117 nan 8.270 nan 0.000 0.471 324 A N 0.552 123.453 122.820 0.134 0.000 2.269 324 A HA 0.817 5.137 4.320 -0.000 0.000 0.327 324 A C -0.210 177.425 177.584 0.085 0.000 1.112 324 A CA -0.019 52.069 52.037 0.086 0.000 0.865 324 A CB 0.963 19.966 19.000 0.004 0.000 1.227 324 A HN 0.543 nan 8.150 nan 0.000 0.498 325 R N -0.291 120.237 120.500 0.046 0.000 2.778 325 R HA 0.744 5.084 4.340 -0.000 0.000 0.277 325 R C -1.216 175.066 176.300 -0.030 0.000 0.977 325 R CA -0.615 55.522 56.100 0.061 0.000 0.950 325 R CB 0.918 31.328 30.300 0.184 0.000 1.165 325 R HN 1.207 nan 8.270 nan 0.000 0.474 326 L N 1.487 122.712 121.223 0.003 0.000 2.287 326 L HA 0.800 5.140 4.340 -0.000 0.000 0.287 326 L C 0.505 177.368 176.870 -0.012 0.000 1.022 326 L CA -0.508 54.318 54.840 -0.025 0.000 0.814 326 L CB 1.748 43.810 42.059 0.004 0.000 1.217 326 L HN 0.898 nan 8.230 nan 0.000 0.420 327 G N 4.081 112.858 108.800 -0.038 0.000 2.432 327 G HA2 0.627 4.587 3.960 -0.000 0.000 0.331 327 G HA3 0.627 4.587 3.960 -0.000 0.000 0.331 327 G C -1.336 173.562 174.900 -0.002 0.000 1.170 327 G CA -0.456 44.644 45.100 -0.000 0.000 0.943 327 G HN 0.587 nan 8.290 nan 0.000 0.483 328 Q N -0.542 119.263 119.800 0.008 0.000 2.394 328 Q HA 0.663 5.002 4.340 -0.000 0.000 0.273 328 Q C -0.314 175.699 176.000 0.020 0.000 1.089 328 Q CA -0.931 54.870 55.803 -0.003 0.000 0.812 328 Q CB 2.820 31.539 28.738 -0.032 0.000 1.353 328 Q HN 0.727 nan 8.270 nan 0.000 0.438 329 G N 0.595 109.414 108.800 0.031 0.000 2.798 329 G HA2 0.608 4.567 3.960 -0.000 0.000 0.286 329 G HA3 0.608 4.567 3.960 -0.000 0.000 0.286 329 G C -2.295 172.679 174.900 0.124 0.000 1.389 329 G CA -0.395 44.752 45.100 0.078 0.000 0.894 329 G HN 0.455 nan 8.290 nan 0.000 0.488 330 Y N -0.244 120.046 120.300 -0.017 0.000 2.358 330 Y HA 0.639 5.189 4.550 -0.000 0.000 0.324 330 Y C -0.218 175.688 175.900 0.010 0.000 1.123 330 Y CA -0.639 57.445 58.100 -0.026 0.000 1.067 330 Y CB 1.498 39.932 38.460 -0.043 0.000 1.230 330 Y HN 0.968 nan 8.280 nan 0.000 0.429 331 G N 4.770 113.360 108.800 -0.350 0.000 2.680 331 G HA2 0.677 4.637 3.960 -0.000 0.000 0.290 331 G HA3 0.677 4.637 3.960 -0.000 0.000 0.290 331 G C -1.958 172.736 174.900 -0.342 0.000 1.355 331 G CA -1.192 43.706 45.100 -0.337 0.000 0.903 331 G HN 0.793 nan 8.290 nan 0.000 0.474 332 M N 0.676 120.146 119.600 -0.217 0.000 2.294 332 M HA 0.285 4.765 4.480 -0.000 0.000 0.280 332 M C 0.807 177.071 176.300 -0.061 0.000 1.085 332 M CA -0.584 54.644 55.300 -0.121 0.000 0.969 332 M CB 1.609 34.125 32.600 -0.141 0.000 1.770 332 M HN 0.528 nan 8.290 nan 0.000 0.485 333 T N 1.927 116.469 114.554 -0.021 0.000 2.592 333 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 333 T C 0.972 175.652 174.700 -0.034 0.000 1.060 333 T CA 2.652 64.735 62.100 -0.029 0.000 1.167 333 T CB -0.231 68.636 68.868 -0.002 0.000 0.863 333 T HN 0.811 nan 8.240 nan 0.000 0.431 334 E N 1.086 121.278 120.200 -0.014 0.000 2.209 334 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 334 E C 2.127 178.683 176.600 -0.073 0.000 0.993 334 E CA 0.970 57.336 56.400 -0.056 0.000 0.819 334 E CB -0.359 29.316 29.700 -0.041 0.000 0.745 334 E HN 0.568 nan 8.360 nan 0.000 0.477 335 A N -0.800 121.982 122.820 -0.063 0.000 2.208 335 A HA 0.364 4.684 4.320 -0.000 0.000 0.209 335 A C 1.795 179.339 177.584 -0.068 0.000 1.161 335 A CA 0.971 52.967 52.037 -0.068 0.000 0.782 335 A CB -0.170 18.776 19.000 -0.090 0.000 0.816 335 A HN 0.322 nan 8.150 nan 0.000 0.477 336 G N -1.269 107.492 108.800 -0.066 0.000 2.231 336 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.206 336 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.206 336 G C -0.834 174.033 174.900 -0.054 0.000 0.996 336 G CA 0.272 45.335 45.100 -0.061 0.000 0.645 336 G HN 0.536 nan 8.290 nan 0.000 0.498 337 P HA 0.393 nan 4.420 nan 0.000 0.291 337 P C 0.251 177.517 177.300 -0.056 0.000 1.341 337 P CA -0.081 62.989 63.100 -0.049 0.000 0.999 337 P CB 1.046 32.729 31.700 -0.028 0.000 1.501 338 V N 2.312 122.210 119.914 -0.026 0.000 2.421 338 V HA 0.018 4.138 4.120 -0.000 0.000 0.271 338 V C 1.957 178.026 176.094 -0.041 0.000 1.031 338 V CA 0.521 62.813 62.300 -0.014 0.000 1.032 338 V CB 0.255 32.091 31.823 0.022 0.000 1.009 338 V HN -0.006 nan 8.190 nan 0.000 0.477 339 L N 4.206 125.377 121.223 -0.087 0.000 2.200 339 L HA 0.460 4.800 4.340 -0.000 0.000 0.200 339 L C 1.042 177.956 176.870 0.075 0.000 1.072 339 L CA 1.205 56.020 54.840 -0.041 0.000 0.787 339 L CB 0.077 42.032 42.059 -0.173 0.000 0.957 339 L HN 0.757 nan 8.230 nan 0.000 0.459 340 A N -0.705 122.189 122.820 0.124 0.000 2.587 340 A HA 0.836 5.156 4.320 -0.000 0.000 0.293 340 A C -1.133 176.510 177.584 0.097 0.000 1.087 340 A CA -0.491 51.622 52.037 0.126 0.000 0.692 340 A CB 1.740 20.839 19.000 0.165 0.000 1.291 340 A HN 0.007 nan 8.150 nan 0.000 0.407 341 M N 0.395 120.031 119.600 0.060 0.000 2.578 341 M HA 0.416 4.896 4.480 -0.000 0.000 0.276 341 M C -0.281 176.037 176.300 0.029 0.000 1.245 341 M CA -0.631 54.699 55.300 0.050 0.000 0.871 341 M CB 2.042 34.674 32.600 0.054 0.000 1.722 341 M HN 1.051 nan 8.290 nan 0.000 0.473 342 C N -0.292 119.026 119.300 0.030 0.000 2.411 342 C HA 0.653 5.113 4.460 -0.000 0.000 0.358 342 C C 1.007 176.037 174.990 0.067 0.000 1.349 342 C CA -0.743 58.291 59.018 0.028 0.000 2.326 342 C CB 0.009 27.761 27.740 0.019 0.000 2.166 342 C HN 0.971 nan 8.230 nan 0.000 0.609 343 L N 1.151 122.430 121.223 0.093 0.000 2.667 343 L HA 0.215 4.554 4.340 -0.000 0.000 0.232 343 L C 2.517 179.479 176.870 0.154 0.000 1.138 343 L CA 0.576 55.499 54.840 0.139 0.000 0.921 343 L CB -0.477 41.703 42.059 0.203 0.000 1.180 343 L HN 0.958 nan 8.230 nan 0.000 0.487 344 A N 0.191 123.096 122.820 0.142 0.000 2.032 344 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 344 A C 1.625 179.356 177.584 0.245 0.000 1.165 344 A CA 1.707 53.837 52.037 0.155 0.000 0.645 344 A CB -0.391 18.687 19.000 0.129 0.000 0.807 344 A HN 0.421 nan 8.150 nan 0.000 0.453 345 F N -0.715 119.256 119.950 0.035 0.000 2.805 345 F HA 0.600 5.127 4.527 0.000 0.000 0.317 345 F C 0.830 176.656 175.800 0.044 0.000 1.146 345 F CA -0.801 57.226 58.000 0.045 0.000 1.265 345 F CB -0.260 38.767 39.000 0.046 0.000 0.992 345 F HN 0.228 nan 8.300 nan 0.000 0.511 346 A N 0.462 123.278 122.820 -0.006 0.000 2.304 346 A HA 0.240 4.560 4.320 -0.000 0.000 0.271 346 A C 1.700 179.150 177.584 -0.224 0.000 1.091 346 A CA -0.367 51.625 52.037 -0.075 0.000 0.812 346 A CB 0.542 19.550 19.000 0.014 0.000 1.056 346 A HN 0.383 nan 8.150 nan 0.000 0.489 347 K N -0.040 120.147 120.400 -0.355 0.000 2.113 347 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 347 K C -0.129 176.233 176.600 -0.398 0.000 1.047 347 K CA 1.771 57.633 56.287 -0.708 0.000 0.928 347 K CB -0.025 31.964 32.500 -0.852 0.000 0.716 347 K HN 0.778 nan 8.250 nan 0.000 0.446 348 E N 2.071 122.138 120.200 -0.223 0.000 2.267 348 E HA 0.199 4.549 4.350 -0.000 0.000 0.241 348 E C -2.465 174.035 176.600 -0.167 0.000 0.950 348 E CA -2.098 54.201 56.400 -0.169 0.000 0.776 348 E CB 1.459 31.151 29.700 -0.014 0.000 1.207 348 E HN 0.268 nan 8.360 nan 0.000 0.436 349 P HA 0.158 nan 4.420 nan 0.000 0.272 349 P C -0.775 176.210 177.300 -0.524 0.000 1.223 349 P CA 0.002 62.975 63.100 -0.211 0.000 0.784 349 P CB 0.729 32.348 31.700 -0.134 0.000 0.923 350 F N -0.533 119.423 119.950 0.010 0.000 2.619 350 F HA 0.266 4.793 4.527 -0.000 0.000 0.308 350 F C 0.308 176.121 175.800 0.022 0.000 1.097 350 F CA -0.677 57.331 58.000 0.013 0.000 0.953 350 F CB 1.666 40.671 39.000 0.008 0.000 1.287 350 F HN 0.134 nan 8.300 nan 0.000 0.446 351 D N 1.588 122.109 120.400 0.202 0.000 2.283 351 D HA 0.641 5.281 4.640 -0.000 0.000 0.248 351 D C -0.128 176.235 176.300 0.104 0.000 1.072 351 D CA 0.114 54.187 54.000 0.123 0.000 0.929 351 D CB 1.822 42.674 40.800 0.088 0.000 1.182 351 D HN 0.536 nan 8.370 nan 0.000 0.433 352 I N 0.460 121.066 120.570 0.060 0.000 2.493 352 I HA 0.325 4.495 4.170 -0.000 0.000 0.298 352 I C 0.559 176.685 176.117 0.016 0.000 0.998 352 I CA -1.030 60.281 61.300 0.018 0.000 1.137 352 I CB 1.025 39.006 38.000 -0.031 0.000 1.310 352 I HN 0.200 nan 8.210 nan 0.000 0.445 353 K N 6.344 126.760 120.400 0.028 0.000 2.295 353 K HA 0.408 4.728 4.320 -0.000 0.000 0.270 353 K C -2.348 174.273 176.600 0.035 0.000 1.011 353 K CA -1.148 55.182 56.287 0.072 0.000 0.953 353 K CB 0.357 32.958 32.500 0.169 0.000 0.956 353 K HN 0.748 nan 8.250 nan 0.000 0.477 354 P HA -0.103 nan 4.420 nan 0.000 0.267 354 P C 0.636 177.984 177.300 0.080 0.000 1.200 354 P CA 0.605 63.731 63.100 0.043 0.000 0.772 354 P CB 0.784 32.517 31.700 0.055 0.000 0.855 355 G N 1.089 109.895 108.800 0.010 0.000 2.317 355 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.227 355 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.227 355 G C 0.432 175.175 174.900 -0.261 0.000 1.042 355 G CA 0.212 45.332 45.100 0.033 0.000 0.623 355 G HN 0.899 nan 8.290 nan 0.000 0.509 356 A N -0.094 122.354 122.820 -0.620 0.000 2.366 356 A HA 0.526 4.845 4.320 -0.000 0.000 0.249 356 A C 1.678 178.964 177.584 -0.496 0.000 1.084 356 A CA 0.987 52.391 52.037 -1.056 0.000 0.794 356 A CB 0.278 18.642 19.000 -1.061 0.000 1.034 356 A HN 1.857 nan 8.150 nan 0.000 0.491 357 C N -0.249 118.784 119.300 -0.445 0.000 3.104 357 C HA 0.673 5.133 4.460 -0.000 0.000 0.284 357 C C 1.050 175.948 174.990 -0.153 0.000 1.326 357 C CA 0.136 59.009 59.018 -0.243 0.000 1.725 357 C CB -1.180 26.414 27.740 -0.244 0.000 2.156 357 C HN 2.265 nan 8.230 nan 0.000 0.638 358 G N 0.574 109.255 108.800 -0.197 0.000 2.297 358 G HA2 0.315 4.274 3.960 -0.000 0.000 0.209 358 G HA3 0.315 4.274 3.960 -0.000 0.000 0.209 358 G C -0.821 174.018 174.900 -0.101 0.000 1.267 358 G CA 0.026 45.064 45.100 -0.103 0.000 1.127 358 G HN 0.521 nan 8.290 nan 0.000 0.498 359 T N 0.003 114.538 114.554 -0.033 0.000 2.903 359 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 359 T C 0.315 175.032 174.700 0.029 0.000 1.093 359 T CA 0.042 62.134 62.100 -0.013 0.000 1.002 359 T CB 1.885 70.750 68.868 -0.004 0.000 1.127 359 T HN 1.326 nan 8.240 nan 0.000 0.488 360 V N 2.045 121.989 119.914 0.051 0.000 2.843 360 V HA 0.040 4.160 4.120 -0.000 0.000 0.305 360 V C 1.284 177.413 176.094 0.058 0.000 1.120 360 V CA -0.392 61.954 62.300 0.077 0.000 1.254 360 V CB 0.121 32.008 31.823 0.106 0.000 0.901 360 V HN 0.718 nan 8.190 nan 0.000 0.503 361 V N 5.903 125.847 119.914 0.051 0.000 2.999 361 V HA 0.140 4.260 4.120 -0.000 0.000 0.307 361 V C 1.226 177.336 176.094 0.025 0.000 1.084 361 V CA -0.223 62.095 62.300 0.031 0.000 1.155 361 V CB 0.851 32.685 31.823 0.018 0.000 0.975 361 V HN 1.112 nan 8.190 nan 0.000 0.490 362 R N 4.044 124.553 120.500 0.016 0.000 2.801 362 R HA 0.162 4.502 4.340 -0.000 0.000 0.273 362 R C 0.234 176.533 176.300 -0.002 0.000 1.080 362 R CA 0.248 56.355 56.100 0.011 0.000 1.197 362 R CB -0.235 30.071 30.300 0.010 0.000 1.109 362 R HN 0.821 nan 8.270 nan 0.000 0.535 363 N N -1.419 117.277 118.700 -0.006 0.000 2.738 363 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 363 N C -1.343 174.146 175.510 -0.035 0.000 1.047 363 N CA 1.417 54.452 53.050 -0.025 0.000 0.707 363 N CB -0.966 37.496 38.487 -0.041 0.000 0.937 363 N HN 0.874 nan 8.380 nan 0.000 0.545 364 A N -0.703 122.106 122.820 -0.018 0.000 2.564 364 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 364 A C -1.444 176.149 177.584 0.016 0.000 1.102 364 A CA -0.868 51.155 52.037 -0.024 0.000 0.660 364 A CB 1.332 20.327 19.000 -0.009 0.000 1.283 364 A HN 0.123 nan 8.150 nan 0.000 0.430 365 E N -0.098 120.117 120.200 0.025 0.000 2.293 365 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 365 E C -1.048 175.751 176.600 0.331 0.000 0.879 365 E CA -0.493 55.999 56.400 0.153 0.000 0.756 365 E CB 2.548 32.320 29.700 0.120 0.000 1.208 365 E HN 0.646 nan 8.360 nan 0.000 0.428 366 M N 2.615 122.453 119.600 0.397 0.000 2.535 366 M HA 0.440 4.920 4.480 -0.000 0.000 0.314 366 M C -1.643 174.904 176.300 0.411 0.000 1.153 366 M CA -0.554 54.991 55.300 0.407 0.000 0.924 366 M CB 1.831 34.594 32.600 0.271 0.000 1.710 366 M HN 0.434 nan 8.290 nan 0.000 0.451 367 K N 4.287 124.814 120.400 0.213 0.000 2.502 367 K HA 0.502 4.822 4.320 -0.000 0.000 0.257 367 K C -2.089 174.518 176.600 0.012 0.000 0.938 367 K CA -0.693 55.625 56.287 0.052 0.000 0.819 367 K CB 1.859 34.040 32.500 -0.531 0.000 1.333 367 K HN 0.659 nan 8.250 nan 0.000 0.434 368 I N 3.557 124.173 120.570 0.078 0.000 2.362 368 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 368 I C -0.269 175.846 176.117 -0.004 0.000 0.994 368 I CA -0.897 60.411 61.300 0.014 0.000 1.158 368 I CB 1.209 39.213 38.000 0.006 0.000 1.315 368 I HN 0.379 nan 8.210 nan 0.000 0.451 369 V N 5.895 125.787 119.914 -0.037 0.000 2.667 369 V HA 0.359 4.479 4.120 -0.000 0.000 0.308 369 V C -0.304 175.793 176.094 0.005 0.000 1.048 369 V CA -0.590 61.694 62.300 -0.027 0.000 0.928 369 V CB 2.240 34.031 31.823 -0.055 0.000 1.004 369 V HN 0.718 nan 8.190 nan 0.000 0.444 370 D N 6.630 127.037 120.400 0.010 0.000 2.346 370 D HA 0.218 4.858 4.640 -0.000 0.000 0.260 370 D C -1.709 174.601 176.300 0.018 0.000 1.252 370 D CA -1.612 52.395 54.000 0.011 0.000 0.895 370 D CB 1.964 42.769 40.800 0.008 0.000 1.097 370 D HN 0.293 nan 8.370 nan 0.000 0.489 371 P HA -0.185 nan 4.420 nan 0.000 0.217 371 P C 0.849 178.155 177.300 0.011 0.000 1.148 371 P CA 1.414 64.529 63.100 0.026 0.000 0.834 371 P CB 0.181 31.896 31.700 0.025 0.000 0.783 372 E N -2.764 117.436 120.200 0.001 0.000 2.415 372 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 372 E C 1.668 178.260 176.600 -0.013 0.000 1.007 372 E CA 0.737 57.130 56.400 -0.013 0.000 0.890 372 E CB -0.525 29.164 29.700 -0.018 0.000 0.891 372 E HN 0.005 nan 8.360 nan 0.000 0.496 373 T N -1.216 113.337 114.554 -0.003 0.000 2.978 373 T HA 0.283 4.633 4.350 -0.000 0.000 0.248 373 T C 1.332 176.035 174.700 0.006 0.000 1.018 373 T CA 0.935 63.035 62.100 -0.001 0.000 1.026 373 T CB 0.174 69.044 68.868 0.003 0.000 1.032 373 T HN 0.449 nan 8.240 nan 0.000 0.485 374 G N 1.370 110.179 108.800 0.014 0.000 2.143 374 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.249 374 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.249 374 G C 0.222 175.128 174.900 0.011 0.000 0.981 374 G CA 0.251 45.365 45.100 0.024 0.000 0.665 374 G HN 1.014 nan 8.290 nan 0.000 0.528 375 A N -0.064 122.764 122.820 0.014 0.000 2.302 375 A HA 0.790 5.110 4.320 -0.000 0.000 0.285 375 A C 0.830 178.436 177.584 0.035 0.000 1.105 375 A CA 0.594 52.645 52.037 0.024 0.000 0.816 375 A CB 0.704 19.730 19.000 0.042 0.000 1.067 375 A HN 1.008 nan 8.150 nan 0.000 0.489 376 S N 0.698 116.439 115.700 0.069 0.000 2.510 376 S HA 0.378 4.848 4.470 -0.000 0.000 0.279 376 S C -0.014 174.732 174.600 0.244 0.000 1.284 376 S CA -0.108 58.175 58.200 0.138 0.000 1.059 376 S CB -0.168 63.136 63.200 0.173 0.000 0.901 376 S HN 0.461 nan 8.310 nan 0.000 0.491 377 L N 5.646 126.942 121.223 0.121 0.000 2.360 377 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 377 L C -1.823 174.907 176.870 -0.234 0.000 1.057 377 L CA -2.157 52.655 54.840 -0.047 0.000 0.803 377 L CB 1.059 43.094 42.059 -0.040 0.000 1.207 377 L HN 0.391 nan 8.230 nan 0.000 0.445 378 P HA 0.248 nan 4.420 nan 0.000 0.297 378 P C -0.966 176.260 177.300 -0.125 0.000 1.307 378 P CA -0.822 61.860 63.100 -0.697 0.000 0.773 378 P CB 0.666 31.785 31.700 -0.967 0.000 1.265 379 R N -0.040 120.481 120.500 0.035 0.000 2.698 379 R HA -0.001 4.339 4.340 -0.000 0.000 0.266 379 R C 0.618 176.869 176.300 -0.081 0.000 1.026 379 R CA 0.832 56.930 56.100 -0.003 0.000 1.102 379 R CB -0.873 29.479 30.300 0.087 0.000 0.978 379 R HN 0.566 nan 8.270 nan 0.000 0.436 380 N N -0.050 118.605 118.700 -0.075 0.000 2.782 380 N HA -0.247 4.493 4.740 -0.000 0.000 0.251 380 N C -0.979 174.367 175.510 -0.273 0.000 1.101 380 N CA 0.573 53.501 53.050 -0.204 0.000 0.764 380 N CB -0.623 37.745 38.487 -0.199 0.000 1.122 380 N HN 0.564 nan 8.380 nan 0.000 0.561 381 Q N 0.092 119.796 119.800 -0.161 0.000 2.309 381 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 381 Q C -2.743 173.224 176.000 -0.056 0.000 1.023 381 Q CA -1.993 53.724 55.803 -0.143 0.000 0.758 381 Q CB 1.950 30.609 28.738 -0.132 0.000 1.247 381 Q HN -0.055 nan 8.270 nan 0.000 0.455 382 P HA 0.150 nan 4.420 nan 0.000 0.262 382 P C -0.551 176.759 177.300 0.017 0.000 1.182 382 P CA 0.270 63.391 63.100 0.034 0.000 0.761 382 P CB 0.795 32.498 31.700 0.005 0.000 0.795 383 G N 1.358 110.177 108.800 0.031 0.000 2.559 383 G HA2 0.266 4.226 3.960 -0.000 0.000 0.291 383 G HA3 0.266 4.226 3.960 -0.000 0.000 0.291 383 G C -1.620 173.294 174.900 0.023 0.000 1.424 383 G CA -0.558 44.553 45.100 0.019 0.000 0.786 383 G HN 0.439 nan 8.290 nan 0.000 0.485 384 E N -0.105 120.112 120.200 0.027 0.000 2.344 384 E HA 0.262 4.612 4.350 -0.000 0.000 0.270 384 E C 0.082 176.689 176.600 0.012 0.000 1.021 384 E CA -0.326 56.097 56.400 0.039 0.000 0.887 384 E CB 0.527 30.272 29.700 0.074 0.000 0.997 384 E HN 0.286 nan 8.360 nan 0.000 0.429 385 I N 4.719 125.310 120.570 0.035 0.000 2.471 385 I HA 0.038 4.207 4.170 -0.000 0.000 0.286 385 I C -0.251 175.882 176.117 0.027 0.000 1.079 385 I CA -0.368 60.957 61.300 0.041 0.000 1.398 385 I CB 0.430 38.489 38.000 0.098 0.000 1.403 385 I HN 0.470 nan 8.210 nan 0.000 0.530 386 C N 7.174 126.469 119.300 -0.008 0.000 2.507 386 C HA 0.678 5.138 4.460 -0.000 0.000 0.319 386 C C -0.019 175.118 174.990 0.245 0.000 1.208 386 C CA -0.745 58.267 59.018 -0.009 0.000 1.619 386 C CB 1.406 28.964 27.740 -0.303 0.000 2.230 386 C HN 0.692 nan 8.230 nan 0.000 0.492 387 I N 2.211 122.970 120.570 0.315 0.000 2.730 387 I HA 0.700 4.870 4.170 -0.000 0.000 0.298 387 I C -0.709 175.513 176.117 0.175 0.000 1.089 387 I CA -0.508 60.974 61.300 0.305 0.000 1.041 387 I CB 1.562 39.651 38.000 0.148 0.000 1.235 387 I HN 0.794 nan 8.210 nan 0.000 0.423 388 R N 4.422 124.882 120.500 -0.067 0.000 2.673 388 R HA 0.811 5.151 4.340 -0.000 0.000 0.281 388 R C -1.185 174.969 176.300 -0.244 0.000 0.991 388 R CA -0.368 55.515 56.100 -0.360 0.000 0.896 388 R CB 2.187 31.845 30.300 -1.070 0.000 1.201 388 R HN 0.913 nan 8.270 nan 0.000 0.457 389 G N 1.593 110.269 108.800 -0.206 0.000 2.339 389 G HA2 0.010 3.970 3.960 -0.000 0.000 0.302 389 G HA3 0.010 3.970 3.960 -0.000 0.000 0.302 389 G C -0.845 173.980 174.900 -0.126 0.000 1.425 389 G CA -0.650 44.361 45.100 -0.149 0.000 0.899 389 G HN 0.537 nan 8.290 nan 0.000 0.619 390 D N 0.210 120.542 120.400 -0.113 0.000 2.350 390 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 390 D C 2.530 178.771 176.300 -0.099 0.000 0.968 390 D CA 1.243 55.180 54.000 -0.106 0.000 0.894 390 D CB 0.261 40.996 40.800 -0.109 0.000 0.909 390 D HN 0.545 nan 8.370 nan 0.000 0.520 391 Q N 1.145 120.889 119.800 -0.093 0.000 2.311 391 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 391 Q C 1.415 177.367 176.000 -0.079 0.000 0.954 391 Q CA 0.192 55.944 55.803 -0.084 0.000 0.885 391 Q CB -0.642 28.053 28.738 -0.073 0.000 0.963 391 Q HN 0.443 nan 8.270 nan 0.000 0.471 392 I N -0.193 120.328 120.570 -0.081 0.000 2.938 392 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 392 I C 0.907 176.968 176.117 -0.093 0.000 1.182 392 I CA -0.926 60.325 61.300 -0.082 0.000 1.388 392 I CB 0.420 38.373 38.000 -0.078 0.000 1.390 392 I HN 0.062 nan 8.210 nan 0.000 0.600 393 M N 2.650 122.184 119.600 -0.108 0.000 2.245 393 M HA 0.097 4.577 4.480 -0.000 0.000 0.312 393 M C 0.866 177.091 176.300 -0.124 0.000 1.070 393 M CA 0.241 55.467 55.300 -0.124 0.000 1.162 393 M CB 0.307 32.801 32.600 -0.176 0.000 1.448 393 M HN 0.767 nan 8.290 nan 0.000 0.446 394 K N 0.873 121.209 120.400 -0.107 0.000 2.228 394 K HA 0.287 4.607 4.320 -0.000 0.000 0.202 394 K C 0.480 177.011 176.600 -0.114 0.000 1.051 394 K CA 1.078 57.311 56.287 -0.090 0.000 0.960 394 K CB 0.186 32.651 32.500 -0.059 0.000 0.743 394 K HN 1.015 nan 8.250 nan 0.000 0.458 395 G N -1.178 107.524 108.800 -0.164 0.000 2.341 395 G HA2 0.073 4.033 3.960 -0.000 0.000 0.293 395 G HA3 0.073 4.033 3.960 -0.000 0.000 0.293 395 G C -1.868 172.904 174.900 -0.214 0.000 1.298 395 G CA -0.999 43.967 45.100 -0.224 0.000 0.868 395 G HN 0.084 nan 8.290 nan 0.000 0.540 396 Y N -0.185 120.088 120.300 -0.045 0.000 2.313 396 Y HA 0.472 5.021 4.550 -0.000 0.000 0.332 396 Y C 1.005 176.868 175.900 -0.062 0.000 1.071 396 Y CA -0.838 57.219 58.100 -0.071 0.000 1.169 396 Y CB 1.651 40.078 38.460 -0.054 0.000 1.192 396 Y HN 0.529 nan 8.280 nan 0.000 0.487 397 L N 5.354 126.624 121.223 0.079 0.000 2.667 397 L HA -0.123 4.217 4.340 -0.000 0.000 0.278 397 L C 0.265 177.167 176.870 0.054 0.000 1.217 397 L CA 0.461 55.323 54.840 0.036 0.000 0.935 397 L CB -0.720 41.340 42.059 0.000 0.000 1.193 397 L HN 0.844 nan 8.230 nan 0.000 0.493 398 N N 2.477 121.207 118.700 0.050 0.000 2.716 398 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 398 N C -0.748 174.793 175.510 0.052 0.000 1.033 398 N CA 1.014 54.092 53.050 0.048 0.000 0.727 398 N CB -0.778 37.736 38.487 0.046 0.000 0.950 398 N HN 0.684 nan 8.380 nan 0.000 0.541 399 D N -1.469 118.973 120.400 0.071 0.000 2.978 399 D HA 0.105 4.745 4.640 -0.000 0.000 0.268 399 D C -1.821 174.541 176.300 0.104 0.000 1.252 399 D CA -1.424 52.624 54.000 0.080 0.000 0.771 399 D CB 0.846 41.692 40.800 0.078 0.000 1.361 399 D HN 0.022 nan 8.370 nan 0.000 0.558 400 P HA -0.126 nan 4.420 nan 0.000 0.217 400 P C 1.313 178.655 177.300 0.069 0.000 1.150 400 P CA 1.322 64.459 63.100 0.062 0.000 0.832 400 P CB 0.404 32.128 31.700 0.041 0.000 0.787 401 E N 0.922 121.160 120.200 0.065 0.000 2.058 401 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 401 E C 2.262 178.911 176.600 0.082 0.000 0.997 401 E CA 1.851 58.288 56.400 0.062 0.000 0.801 401 E CB -1.568 28.163 29.700 0.052 0.000 0.746 401 E HN 0.359 nan 8.360 nan 0.000 0.450 402 A N 0.258 123.142 122.820 0.107 0.000 1.969 402 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 402 A C 2.643 180.383 177.584 0.259 0.000 1.169 402 A CA 2.236 54.366 52.037 0.155 0.000 0.635 402 A CB -0.718 18.344 19.000 0.103 0.000 0.810 402 A HN 0.452 nan 8.150 nan 0.000 0.445 403 T N 0.714 115.407 114.554 0.232 0.000 2.674 403 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 403 T C 2.269 177.004 174.700 0.058 0.000 1.039 403 T CA 2.042 64.208 62.100 0.110 0.000 1.150 403 T CB -0.485 68.403 68.868 0.034 0.000 0.864 403 T HN 0.781 nan 8.240 nan 0.000 0.427 404 S N 1.300 117.034 115.700 0.057 0.000 2.500 404 S HA -0.020 4.450 4.470 -0.000 0.000 0.239 404 S C 1.682 176.305 174.600 0.039 0.000 0.989 404 S CA 0.593 58.817 58.200 0.041 0.000 0.951 404 S CB -0.325 62.897 63.200 0.036 0.000 0.759 404 S HN 0.435 nan 8.310 nan 0.000 0.523 405 R N -0.104 120.428 120.500 0.054 0.000 2.432 405 R HA 0.275 4.615 4.340 -0.000 0.000 0.260 405 R C 0.891 177.212 176.300 0.035 0.000 0.935 405 R CA 0.596 56.715 56.100 0.033 0.000 1.080 405 R CB 0.298 30.624 30.300 0.043 0.000 1.155 405 R HN 0.398 nan 8.270 nan 0.000 0.531 406 T N -0.283 114.314 114.554 0.071 0.000 3.019 406 T HA 0.327 4.677 4.350 -0.000 0.000 0.247 406 T C 0.532 175.303 174.700 0.118 0.000 0.992 406 T CA 0.257 62.419 62.100 0.104 0.000 1.036 406 T CB 0.704 69.667 68.868 0.160 0.000 1.063 406 T HN -0.051 nan 8.240 nan 0.000 0.476 407 I N 4.060 124.680 120.570 0.083 0.000 2.382 407 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 407 I C -0.628 175.559 176.117 0.117 0.000 1.002 407 I CA -1.136 60.236 61.300 0.120 0.000 1.135 407 I CB 1.446 39.464 38.000 0.030 0.000 1.288 407 I HN 0.241 nan 8.210 nan 0.000 0.448 408 D N 6.114 126.637 120.400 0.206 0.000 2.363 408 D HA 0.013 4.653 4.640 -0.000 0.000 0.240 408 D C 0.980 177.359 176.300 0.131 0.000 1.236 408 D CA -0.504 53.592 54.000 0.160 0.000 0.927 408 D CB 0.746 41.699 40.800 0.254 0.000 1.150 408 D HN 0.554 nan 8.370 nan 0.000 0.458 409 K N -0.316 120.145 120.400 0.102 0.000 2.442 409 K HA -0.153 4.167 4.320 -0.000 0.000 0.198 409 K C 0.652 177.295 176.600 0.072 0.000 1.044 409 K CA 1.112 57.441 56.287 0.070 0.000 0.948 409 K CB -0.259 32.274 32.500 0.056 0.000 0.762 409 K HN 0.492 nan 8.250 nan 0.000 0.472 410 E N 0.212 120.491 120.200 0.131 0.000 2.463 410 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 410 E C 0.484 177.052 176.600 -0.053 0.000 1.041 410 E CA 0.150 56.612 56.400 0.103 0.000 0.879 410 E CB 0.603 30.458 29.700 0.259 0.000 0.997 410 E HN 0.567 nan 8.360 nan 0.000 0.478 411 G N 0.923 109.705 108.800 -0.030 0.000 2.176 411 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 411 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 411 G C -0.380 174.419 174.900 -0.169 0.000 0.979 411 G CA -0.289 44.725 45.100 -0.143 0.000 0.641 411 G HN 0.208 nan 8.290 nan 0.000 0.530 412 W N 0.133 121.466 121.300 0.056 0.000 2.287 412 W HA 0.652 5.312 4.660 -0.000 0.000 0.313 412 W C 0.472 177.045 176.519 0.091 0.000 1.267 412 W CA -0.946 56.420 57.345 0.036 0.000 1.201 412 W CB 0.839 30.297 29.460 -0.003 0.000 1.196 412 W HN 0.212 nan 8.180 nan 0.000 0.536 413 L N 5.280 126.656 121.223 0.256 0.000 2.265 413 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 413 L C -0.232 176.746 176.870 0.180 0.000 1.058 413 L CA -0.498 54.462 54.840 0.199 0.000 0.809 413 L CB -0.043 42.069 42.059 0.088 0.000 1.179 413 L HN 0.373 nan 8.230 nan 0.000 0.429 414 H N 4.542 123.691 119.070 0.132 0.000 2.820 414 H HA 0.116 4.671 4.556 -0.000 0.000 0.278 414 H C 0.854 176.244 175.328 0.104 0.000 1.142 414 H CA 0.499 56.616 56.048 0.116 0.000 1.346 414 H CB 0.872 30.691 29.762 0.096 0.000 1.438 414 H HN 0.848 nan 8.280 nan 0.000 0.473 415 T N 0.039 114.689 114.554 0.158 0.000 2.833 415 T HA -0.064 4.285 4.350 -0.000 0.000 0.269 415 T C 1.792 176.581 174.700 0.148 0.000 1.054 415 T CA 0.963 63.149 62.100 0.143 0.000 1.135 415 T CB 0.076 69.035 68.868 0.152 0.000 0.869 415 T HN 0.824 nan 8.240 nan 0.000 0.466 416 G N 1.060 109.951 108.800 0.150 0.000 2.175 416 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 416 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 416 G C -0.385 174.583 174.900 0.113 0.000 0.982 416 G CA 0.086 45.264 45.100 0.129 0.000 0.641 416 G HN 0.635 nan 8.290 nan 0.000 0.527 417 D N 0.680 121.154 120.400 0.124 0.000 2.193 417 D HA 0.581 5.221 4.640 -0.000 0.000 0.249 417 D C 0.576 176.916 176.300 0.066 0.000 1.034 417 D CA -0.331 53.732 54.000 0.103 0.000 0.902 417 D CB 1.394 42.282 40.800 0.146 0.000 1.182 417 D HN 0.073 nan 8.370 nan 0.000 0.436 418 I N 0.952 121.547 120.570 0.043 0.000 2.385 418 I HA 0.620 4.790 4.170 -0.000 0.000 0.294 418 I C 0.977 177.098 176.117 0.007 0.000 0.988 418 I CA -0.309 61.010 61.300 0.033 0.000 1.265 418 I CB 0.731 38.755 38.000 0.040 0.000 1.388 418 I HN 0.427 nan 8.210 nan 0.000 0.480 419 G N 5.436 114.241 108.800 0.009 0.000 2.550 419 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 419 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 419 G C -2.045 172.876 174.900 0.035 0.000 1.402 419 G CA -0.526 44.553 45.100 -0.034 0.000 0.784 419 G HN 0.561 nan 8.290 nan 0.000 0.482 420 Y N -1.819 118.448 120.300 -0.055 0.000 2.625 420 Y HA 0.831 5.381 4.550 -0.000 0.000 0.338 420 Y C -1.139 174.703 175.900 -0.096 0.000 1.123 420 Y CA -1.807 56.227 58.100 -0.109 0.000 1.046 420 Y CB 1.478 39.865 38.460 -0.123 0.000 1.299 420 Y HN 0.506 nan 8.280 nan 0.000 0.464 421 I N 3.542 124.074 120.570 -0.064 0.000 2.410 421 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 421 I C -0.843 175.274 176.117 -0.000 0.000 1.009 421 I CA -0.800 60.398 61.300 -0.170 0.000 1.111 421 I CB 1.332 38.952 38.000 -0.633 0.000 1.262 421 I HN 0.783 nan 8.210 nan 0.000 0.443 422 D N 4.334 124.835 120.400 0.169 0.000 2.398 422 D HA 0.010 4.650 4.640 -0.000 0.000 0.264 422 D C 0.574 176.927 176.300 0.089 0.000 1.263 422 D CA -0.230 53.856 54.000 0.143 0.000 1.037 422 D CB 0.640 41.553 40.800 0.187 0.000 1.101 422 D HN 0.366 nan 8.370 nan 0.000 0.551 423 D N -0.992 119.453 120.400 0.076 0.000 2.310 423 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 423 D C 0.342 176.690 176.300 0.079 0.000 0.965 423 D CA 0.818 54.862 54.000 0.074 0.000 0.879 423 D CB -0.088 40.741 40.800 0.050 0.000 0.921 423 D HN 0.418 nan 8.370 nan 0.000 0.510 424 D N 0.875 121.327 120.400 0.087 0.000 2.336 424 D HA -0.026 4.614 4.640 -0.000 0.000 0.228 424 D C -0.005 176.330 176.300 0.058 0.000 1.120 424 D CA 0.013 54.055 54.000 0.069 0.000 0.839 424 D CB 0.345 41.193 40.800 0.080 0.000 0.932 424 D HN -0.005 nan 8.370 nan 0.000 0.509 425 D N 1.283 121.727 120.400 0.073 0.000 2.945 425 D HA -0.155 4.485 4.640 -0.000 0.000 0.225 425 D C -0.234 176.073 176.300 0.011 0.000 1.158 425 D CA 0.861 54.895 54.000 0.058 0.000 0.805 425 D CB -0.830 40.013 40.800 0.072 0.000 1.098 425 D HN 0.494 nan 8.370 nan 0.000 0.426 426 E N 0.134 120.351 120.200 0.028 0.000 2.216 426 E HA 0.435 4.785 4.350 -0.000 0.000 0.279 426 E C 0.350 176.877 176.600 -0.121 0.000 0.997 426 E CA -0.703 55.658 56.400 -0.065 0.000 0.817 426 E CB 2.152 31.815 29.700 -0.062 0.000 1.096 426 E HN 0.164 nan 8.360 nan 0.000 0.393 427 L N 3.857 124.908 121.223 -0.287 0.000 2.275 427 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 427 L C -1.349 175.172 176.870 -0.581 0.000 1.046 427 L CA -0.484 54.163 54.840 -0.322 0.000 0.805 427 L CB 0.241 42.148 42.059 -0.254 0.000 1.193 427 L HN 0.512 nan 8.230 nan 0.000 0.426 428 F N 5.121 124.705 119.950 -0.609 0.000 2.449 428 F HA 0.418 4.945 4.527 -0.000 0.000 0.342 428 F C 0.267 175.732 175.800 -0.559 0.000 1.127 428 F CA -0.768 56.844 58.000 -0.647 0.000 0.975 428 F CB 1.518 39.896 39.000 -1.036 0.000 1.146 428 F HN 0.150 nan 8.300 nan 0.000 0.444 429 I N 4.237 124.644 120.570 -0.272 0.000 2.395 429 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 429 I C 0.711 176.776 176.117 -0.086 0.000 1.023 429 I CA -0.010 61.150 61.300 -0.233 0.000 1.350 429 I CB 1.337 39.155 38.000 -0.304 0.000 1.409 429 I HN 0.474 nan 8.210 nan 0.000 0.507 430 V N 3.858 123.754 119.914 -0.030 0.000 3.151 430 V HA 0.176 4.296 4.120 -0.000 0.000 0.241 430 V C 0.052 176.160 176.094 0.024 0.000 1.173 430 V CA 0.754 63.075 62.300 0.034 0.000 1.154 430 V CB 0.303 32.183 31.823 0.094 0.000 0.898 430 V HN 0.773 nan 8.190 nan 0.000 0.473 431 D N -0.367 120.045 120.400 0.019 0.000 2.977 431 D HA 0.553 5.193 4.640 -0.000 0.000 0.220 431 D C -0.317 176.005 176.300 0.037 0.000 1.267 431 D CA -0.087 53.930 54.000 0.028 0.000 0.884 431 D CB 1.775 42.595 40.800 0.034 0.000 1.667 431 D HN 0.189 nan 8.370 nan 0.000 0.536 432 R N 2.057 122.584 120.500 0.044 0.000 2.720 432 R HA 0.708 5.048 4.340 -0.000 0.000 0.272 432 R C 0.571 176.909 176.300 0.063 0.000 0.991 432 R CA -0.416 55.722 56.100 0.064 0.000 1.010 432 R CB 0.027 30.370 30.300 0.072 0.000 1.141 432 R HN 0.550 nan 8.270 nan 0.000 0.494 433 L N -1.326 119.942 121.223 0.074 0.000 3.660 433 L HA -0.256 4.084 4.340 -0.000 0.000 0.440 433 L C 1.675 178.584 176.870 0.064 0.000 1.262 433 L CA 1.620 56.503 54.840 0.071 0.000 0.837 433 L CB -3.203 38.896 42.059 0.067 0.000 1.689 433 L HN 1.081 nan 8.230 nan 0.000 0.890 434 K N -0.022 120.416 120.400 0.063 0.000 2.217 434 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 434 K C 2.115 178.750 176.600 0.059 0.000 1.051 434 K CA 1.805 58.126 56.287 0.057 0.000 0.952 434 K CB -0.540 31.992 32.500 0.053 0.000 0.736 434 K HN 0.685 nan 8.250 nan 0.000 0.453 435 E N 0.762 121.000 120.200 0.064 0.000 2.265 435 E HA 0.126 4.476 4.350 -0.000 0.000 0.196 435 E C 1.081 177.721 176.600 0.066 0.000 0.996 435 E CA 0.690 57.128 56.400 0.063 0.000 0.832 435 E CB -0.722 29.017 29.700 0.065 0.000 0.756 435 E HN 0.659 nan 8.360 nan 0.000 0.491 436 L N 0.337 121.602 121.223 0.070 0.000 2.514 436 L HA 0.211 4.551 4.340 -0.000 0.000 0.280 436 L C 0.357 177.279 176.870 0.087 0.000 1.223 436 L CA 0.003 54.891 54.840 0.079 0.000 0.864 436 L CB 0.698 42.805 42.059 0.080 0.000 1.118 436 L HN 0.282 nan 8.230 nan 0.000 0.494 437 I N 3.379 124.011 120.570 0.103 0.000 2.315 437 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 437 I C -0.113 176.101 176.117 0.160 0.000 1.006 437 I CA -0.719 60.654 61.300 0.122 0.000 1.265 437 I CB 1.115 39.186 38.000 0.118 0.000 1.387 437 I HN 0.429 nan 8.210 nan 0.000 0.475 438 K N 6.520 127.008 120.400 0.146 0.000 2.220 438 K HA 0.145 4.465 4.320 -0.000 0.000 0.283 438 K C -0.954 175.771 176.600 0.208 0.000 1.098 438 K CA -0.067 56.306 56.287 0.144 0.000 0.928 438 K CB -0.261 32.288 32.500 0.083 0.000 1.214 438 K HN 0.323 nan 8.250 nan 0.000 0.442 439 Y N 2.528 122.908 120.300 0.133 0.000 2.388 439 Y HA 0.170 4.720 4.550 -0.000 0.000 0.328 439 Y C -0.280 175.755 175.900 0.225 0.000 0.963 439 Y CA -0.933 57.273 58.100 0.178 0.000 1.240 439 Y CB 0.611 39.199 38.460 0.214 0.000 1.118 439 Y HN 0.586 nan 8.280 nan 0.000 0.484 440 K N 4.887 125.081 120.400 -0.343 0.000 3.156 440 K HA -0.259 4.061 4.320 -0.000 0.000 0.266 440 K C 0.944 177.323 176.600 -0.369 0.000 0.966 440 K CA 1.027 57.113 56.287 -0.336 0.000 0.719 440 K CB -1.571 30.686 32.500 -0.406 0.000 1.333 440 K HN 1.299 nan 8.250 nan 0.000 0.468 441 G N -0.978 107.652 108.800 -0.283 0.000 2.205 441 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 441 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 441 G C 0.107 174.723 174.900 -0.474 0.000 0.980 441 G CA 0.449 45.315 45.100 -0.390 0.000 0.632 441 G HN 0.319 nan 8.290 nan 0.000 0.533 442 F N 0.670 120.552 119.950 -0.112 0.000 2.440 442 F HA 0.686 5.213 4.527 -0.000 0.000 0.328 442 F C 0.614 176.425 175.800 0.018 0.000 1.070 442 F CA -0.765 57.152 58.000 -0.138 0.000 1.011 442 F CB 1.346 40.189 39.000 -0.262 0.000 1.226 442 F HN -0.121 nan 8.300 nan 0.000 0.491 443 Q N 2.230 122.180 119.800 0.250 0.000 2.327 443 Q HA 0.445 4.785 4.340 -0.000 0.000 0.270 443 Q C -1.146 174.983 176.000 0.216 0.000 1.022 443 Q CA -0.584 55.333 55.803 0.191 0.000 0.773 443 Q CB 2.383 31.195 28.738 0.123 0.000 1.251 443 Q HN 0.371 nan 8.270 nan 0.000 0.457 444 V N 1.409 121.437 119.914 0.189 0.000 2.398 444 V HA 0.609 4.729 4.120 -0.000 0.000 0.286 444 V C -0.024 176.121 176.094 0.086 0.000 1.026 444 V CA -0.908 61.472 62.300 0.134 0.000 0.868 444 V CB 1.585 33.469 31.823 0.101 0.000 0.982 444 V HN 0.801 nan 8.190 nan 0.000 0.443 445 A N 7.530 130.385 122.820 0.060 0.000 2.309 445 A HA 0.611 4.931 4.320 -0.000 0.000 0.290 445 A C -1.093 176.510 177.584 0.031 0.000 1.206 445 A CA -1.333 50.732 52.037 0.047 0.000 0.850 445 A CB 0.495 19.517 19.000 0.037 0.000 1.118 445 A HN 0.672 nan 8.150 nan 0.000 0.523 446 P HA -0.189 nan 4.420 nan 0.000 0.216 446 P C 1.534 178.851 177.300 0.029 0.000 1.153 446 P CA 1.953 65.076 63.100 0.037 0.000 0.848 446 P CB 0.136 31.866 31.700 0.049 0.000 0.787 447 A N 0.657 123.494 122.820 0.028 0.000 1.940 447 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 447 A C 2.399 179.986 177.584 0.005 0.000 1.176 447 A CA 1.943 53.993 52.037 0.021 0.000 0.631 447 A CB -1.442 17.572 19.000 0.023 0.000 0.814 447 A HN 0.280 nan 8.150 nan 0.000 0.446 448 E N -0.166 120.030 120.200 -0.006 0.000 2.077 448 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 448 E C 1.835 178.423 176.600 -0.020 0.000 0.989 448 E CA 1.252 57.638 56.400 -0.023 0.000 0.800 448 E CB -0.202 29.477 29.700 -0.034 0.000 0.746 448 E HN 0.647 nan 8.360 nan 0.000 0.452 449 L N 0.412 121.627 121.223 -0.013 0.000 2.179 449 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 449 L C 2.303 179.186 176.870 0.021 0.000 1.096 449 L CA 0.907 55.742 54.840 -0.010 0.000 0.779 449 L CB -0.216 41.833 42.059 -0.017 0.000 0.922 449 L HN 0.109 nan 8.230 nan 0.000 0.443 450 E N 0.436 120.654 120.200 0.029 0.000 2.150 450 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 450 E C 2.317 178.948 176.600 0.052 0.000 0.985 450 E CA 1.007 57.435 56.400 0.046 0.000 0.814 450 E CB -0.111 29.616 29.700 0.045 0.000 0.752 450 E HN 0.493 nan 8.360 nan 0.000 0.466 451 A N 0.980 123.822 122.820 0.037 0.000 1.873 451 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 451 A C 2.041 179.661 177.584 0.060 0.000 1.186 451 A CA 0.969 53.030 52.037 0.040 0.000 0.616 451 A CB -0.338 18.671 19.000 0.015 0.000 0.823 451 A HN 0.091 nan 8.150 nan 0.000 0.442 452 L N -0.829 120.425 121.223 0.052 0.000 2.046 452 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 452 L C 2.370 179.360 176.870 0.201 0.000 1.077 452 L CA 1.155 56.042 54.840 0.079 0.000 0.747 452 L CB -1.273 40.790 42.059 0.007 0.000 0.896 452 L HN 0.264 nan 8.230 nan 0.000 0.432 453 L N -0.438 120.881 121.223 0.161 0.000 1.970 453 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 453 L C 2.390 179.364 176.870 0.173 0.000 1.071 453 L CA 1.771 56.720 54.840 0.182 0.000 0.751 453 L CB -0.751 41.369 42.059 0.102 0.000 0.889 453 L HN 0.172 nan 8.230 nan 0.000 0.432 454 I N -0.802 119.843 120.570 0.125 0.000 2.756 454 I HA -0.233 3.937 4.170 -0.000 0.000 0.262 454 I C 2.323 178.513 176.117 0.122 0.000 1.225 454 I CA 0.813 62.177 61.300 0.107 0.000 1.472 454 I CB -0.476 37.571 38.000 0.079 0.000 1.094 454 I HN 0.234 nan 8.210 nan 0.000 0.454 455 A N -0.438 122.474 122.820 0.154 0.000 2.067 455 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 455 A C 1.327 179.006 177.584 0.158 0.000 1.158 455 A CA 0.659 52.785 52.037 0.148 0.000 0.661 455 A CB -0.670 18.425 19.000 0.159 0.000 0.801 455 A HN 0.393 nan 8.150 nan 0.000 0.452 456 H N 1.104 120.208 119.070 0.057 0.000 2.886 456 H HA 0.088 4.644 4.556 -0.000 0.000 0.329 456 H C -1.512 173.764 175.328 -0.086 0.000 1.044 456 H CA -1.315 54.646 56.048 -0.145 0.000 1.456 456 H CB 1.178 30.715 29.762 -0.375 0.000 1.464 456 H HN 0.127 nan 8.280 nan 0.000 0.573 457 P HA -0.120 nan 4.420 nan 0.000 0.221 457 P C 0.244 177.621 177.300 0.128 0.000 1.145 457 P CA 1.221 64.345 63.100 0.039 0.000 0.795 457 P CB 0.365 32.030 31.700 -0.057 0.000 0.775 458 E N -0.766 119.620 120.200 0.311 0.000 2.465 458 E HA 0.227 4.577 4.350 -0.000 0.000 0.195 458 E C 0.443 177.044 176.600 0.002 0.000 1.028 458 E CA -0.163 56.295 56.400 0.097 0.000 0.899 458 E CB 0.243 29.966 29.700 0.040 0.000 1.032 458 E HN 0.338 nan 8.360 nan 0.000 0.468 459 I N 0.996 121.594 120.570 0.047 0.000 2.436 459 I HA 0.066 4.236 4.170 -0.000 0.000 0.289 459 I C 0.974 177.124 176.117 0.054 0.000 1.010 459 I CA -0.268 61.046 61.300 0.022 0.000 1.098 459 I CB 1.950 39.953 38.000 0.006 0.000 1.266 459 I HN -0.039 nan 8.210 nan 0.000 0.434 460 S N 2.200 117.930 115.700 0.049 0.000 2.497 460 S HA 0.223 4.693 4.470 -0.000 0.000 0.221 460 S C 0.226 174.859 174.600 0.055 0.000 1.037 460 S CA -0.009 58.220 58.200 0.049 0.000 0.920 460 S CB 0.378 63.601 63.200 0.039 0.000 0.800 460 S HN 0.666 nan 8.310 nan 0.000 0.505 461 D N -0.325 120.113 120.400 0.064 0.000 2.609 461 D HA 0.770 5.410 4.640 -0.000 0.000 0.239 461 D C -1.465 174.885 176.300 0.084 0.000 1.229 461 D CA -0.019 54.022 54.000 0.067 0.000 0.808 461 D CB 2.077 42.913 40.800 0.061 0.000 1.448 461 D HN 0.388 nan 8.370 nan 0.000 0.433 462 A N 0.088 122.957 122.820 0.082 0.000 2.601 462 A HA 0.866 5.186 4.320 -0.000 0.000 0.291 462 A C -1.845 175.795 177.584 0.093 0.000 1.075 462 A CA -0.027 52.070 52.037 0.100 0.000 0.671 462 A CB 1.474 20.525 19.000 0.086 0.000 1.277 462 A HN 0.969 nan 8.150 nan 0.000 0.417 463 A N 0.063 122.959 122.820 0.127 0.000 2.465 463 A HA 0.698 5.018 4.320 -0.000 0.000 0.292 463 A C -0.666 177.018 177.584 0.166 0.000 1.041 463 A CA 0.132 52.231 52.037 0.103 0.000 0.718 463 A CB 0.850 19.877 19.000 0.044 0.000 1.266 463 A HN 2.367 nan 8.150 nan 0.000 0.403 464 V N 1.623 121.609 119.914 0.119 0.000 2.581 464 V HA 0.956 5.076 4.120 -0.000 0.000 0.303 464 V C -0.065 176.106 176.094 0.129 0.000 1.041 464 V CA -0.094 62.290 62.300 0.139 0.000 0.907 464 V CB 1.090 32.958 31.823 0.075 0.000 0.994 464 V HN 1.963 nan 8.190 nan 0.000 0.442 465 V N 1.330 121.347 119.914 0.172 0.000 3.182 465 V HA 1.011 5.131 4.120 -0.000 0.000 0.308 465 V C 0.285 176.467 176.094 0.146 0.000 1.240 465 V CA -0.241 62.145 62.300 0.144 0.000 1.063 465 V CB 1.388 33.300 31.823 0.148 0.000 1.076 465 V HN 1.403 nan 8.190 nan 0.000 0.446 466 G N 0.777 109.652 108.800 0.126 0.000 2.322 466 G HA2 0.603 4.563 3.960 -0.000 0.000 0.309 466 G HA3 0.603 4.563 3.960 -0.000 0.000 0.309 466 G C -1.207 173.774 174.900 0.135 0.000 1.121 466 G CA -0.482 44.694 45.100 0.126 0.000 0.886 466 G HN 1.052 nan 8.290 nan 0.000 0.447 467 L N 2.449 123.758 121.223 0.144 0.000 2.282 467 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 467 L C 0.667 177.610 176.870 0.122 0.000 1.033 467 L CA -0.998 53.926 54.840 0.141 0.000 0.807 467 L CB 0.954 43.114 42.059 0.169 0.000 1.209 467 L HN 0.641 nan 8.230 nan 0.000 0.423 468 K N 3.005 123.464 120.400 0.099 0.000 2.489 468 K HA 0.160 4.479 4.320 -0.000 0.000 0.278 468 K C -0.671 175.983 176.600 0.090 0.000 1.000 468 K CA -0.108 56.231 56.287 0.087 0.000 1.012 468 K CB 0.544 33.082 32.500 0.065 0.000 0.903 468 K HN 0.564 nan 8.250 nan 0.000 0.485 469 D N 1.575 122.031 120.400 0.093 0.000 2.527 469 D HA 0.113 4.753 4.640 -0.000 0.000 0.233 469 D C 0.914 177.253 176.300 0.065 0.000 1.063 469 D CA 0.017 54.072 54.000 0.091 0.000 0.880 469 D CB 1.909 42.787 40.800 0.130 0.000 1.457 469 D HN 0.673 nan 8.370 nan 0.000 0.475 470 E N 1.726 121.959 120.200 0.055 0.000 2.031 470 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 470 E C 1.445 178.061 176.600 0.028 0.000 0.994 470 E CA 2.507 58.929 56.400 0.037 0.000 0.800 470 E CB -1.272 28.448 29.700 0.033 0.000 0.752 470 E HN 0.730 nan 8.360 nan 0.000 0.447 471 D N -0.137 120.282 120.400 0.032 0.000 2.121 471 D HA 0.368 5.008 4.640 -0.000 0.000 0.209 471 D C 2.453 178.746 176.300 -0.012 0.000 0.981 471 D CA 2.175 56.182 54.000 0.011 0.000 0.875 471 D CB -0.951 39.861 40.800 0.020 0.000 1.016 471 D HN 0.811 nan 8.370 nan 0.000 0.452 472 A N -1.040 121.776 122.820 -0.008 0.000 2.186 472 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 472 A C 2.531 180.103 177.584 -0.021 0.000 1.159 472 A CA 2.183 54.164 52.037 -0.093 0.000 0.680 472 A CB -0.854 18.128 19.000 -0.030 0.000 0.787 472 A HN 1.870 nan 8.150 nan 0.000 0.467 473 G N -1.539 107.281 108.800 0.034 0.000 3.206 473 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 473 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 473 G C 0.057 175.014 174.900 0.095 0.000 1.350 473 G CA 0.372 45.501 45.100 0.048 0.000 0.836 473 G HN 0.695 nan 8.290 nan 0.000 0.548 474 E N -0.559 119.734 120.200 0.155 0.000 2.366 474 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 474 E C -0.785 175.999 176.600 0.306 0.000 0.923 474 E CA -0.399 56.112 56.400 0.186 0.000 0.761 474 E CB 3.084 32.878 29.700 0.157 0.000 1.231 474 E HN 0.999 nan 8.360 nan 0.000 0.443 475 V N -0.967 119.085 119.914 0.230 0.000 2.680 475 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 475 V C -2.790 173.342 176.094 0.064 0.000 1.052 475 V CA -2.964 59.440 62.300 0.173 0.000 0.908 475 V CB 1.463 33.368 31.823 0.136 0.000 1.001 475 V HN 0.456 nan 8.190 nan 0.000 0.431 476 P HA 0.360 nan 4.420 nan 0.000 0.271 476 P C -0.661 176.622 177.300 -0.028 0.000 1.220 476 P CA 0.210 63.296 63.100 -0.022 0.000 0.768 476 P CB 1.074 32.722 31.700 -0.085 0.000 0.848 477 V N 2.893 122.824 119.914 0.028 0.000 2.914 477 V HA 0.813 4.933 4.120 -0.000 0.000 0.314 477 V C -0.357 175.760 176.094 0.038 0.000 1.084 477 V CA -0.758 61.541 62.300 -0.002 0.000 0.963 477 V CB 2.232 34.127 31.823 0.120 0.000 1.025 477 V HN 0.584 nan 8.190 nan 0.000 0.432 478 A N 2.923 125.693 122.820 -0.084 0.000 2.374 478 A HA 0.849 5.168 4.320 -0.000 0.000 0.305 478 A C -1.337 176.208 177.584 -0.066 0.000 1.053 478 A CA -0.362 51.676 52.037 0.002 0.000 0.726 478 A CB 0.868 19.838 19.000 -0.049 0.000 1.229 478 A HN 0.549 nan 8.150 nan 0.000 0.431 479 F N 1.943 121.915 119.950 0.036 0.000 2.411 479 F HA 0.503 5.030 4.527 -0.000 0.000 0.355 479 F C 0.266 176.075 175.800 0.016 0.000 1.117 479 F CA -0.137 57.898 58.000 0.058 0.000 1.139 479 F CB 1.757 40.806 39.000 0.082 0.000 1.120 479 F HN 0.267 nan 8.300 nan 0.000 0.493 480 V N 4.568 124.538 119.914 0.094 0.000 2.540 480 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 480 V C -0.623 175.624 176.094 0.255 0.000 1.035 480 V CA -0.909 61.470 62.300 0.132 0.000 0.873 480 V CB 2.125 33.976 31.823 0.047 0.000 0.992 480 V HN 0.387 nan 8.190 nan 0.000 0.428 481 V N 6.113 126.141 119.914 0.190 0.000 2.277 481 V HA 0.323 4.443 4.120 -0.000 0.000 0.269 481 V C 0.433 176.594 176.094 0.110 0.000 1.036 481 V CA -0.794 61.600 62.300 0.158 0.000 0.821 481 V CB 0.998 32.886 31.823 0.109 0.000 1.052 481 V HN 0.911 nan 8.190 nan 0.000 0.462 482 K N 2.892 123.346 120.400 0.089 0.000 2.098 482 K HA 0.478 4.798 4.320 -0.000 0.000 0.257 482 K C 0.371 176.950 176.600 -0.035 0.000 0.999 482 K CA -0.266 56.010 56.287 -0.019 0.000 0.924 482 K CB 1.375 33.771 32.500 -0.175 0.000 1.028 482 K HN 0.549 nan 8.250 nan 0.000 0.466 483 S N -0.136 115.542 115.700 -0.037 0.000 2.573 483 S HA 0.142 4.612 4.470 -0.000 0.000 0.277 483 S C 0.407 174.980 174.600 -0.045 0.000 1.346 483 S CA -0.147 58.037 58.200 -0.025 0.000 1.034 483 S CB 0.192 63.384 63.200 -0.014 0.000 0.879 483 S HN 0.809 nan 8.310 nan 0.000 0.528 484 E N 0.848 121.030 120.200 -0.030 0.000 2.392 484 E HA 0.319 4.669 4.350 -0.000 0.000 0.264 484 E C 0.925 177.500 176.600 -0.040 0.000 1.024 484 E CA -0.273 56.106 56.400 -0.036 0.000 0.903 484 E CB -0.342 29.346 29.700 -0.021 0.000 0.963 484 E HN 0.735 nan 8.360 nan 0.000 0.432 485 K N -0.801 119.569 120.400 -0.050 0.000 3.448 485 K HA -0.138 4.182 4.320 -0.000 0.000 0.292 485 K C 0.954 177.515 176.600 -0.064 0.000 0.847 485 K CA 1.244 57.503 56.287 -0.047 0.000 1.278 485 K CB -2.325 30.156 32.500 -0.032 0.000 1.266 485 K HN 0.928 nan 8.250 nan 0.000 0.523 486 S N 1.209 116.859 115.700 -0.082 0.000 2.549 486 S HA 0.122 4.592 4.470 -0.000 0.000 0.286 486 S C 0.830 175.340 174.600 -0.151 0.000 1.314 486 S CA 0.448 58.582 58.200 -0.109 0.000 1.062 486 S CB 0.722 63.841 63.200 -0.134 0.000 0.865 486 S HN 0.292 nan 8.310 nan 0.000 0.498 487 Q N 2.160 121.879 119.800 -0.134 0.000 2.139 487 Q HA 0.333 4.673 4.340 -0.000 0.000 0.219 487 Q C 0.170 176.079 176.000 -0.152 0.000 0.805 487 Q CA -0.346 55.373 55.803 -0.141 0.000 1.024 487 Q CB 0.826 29.514 28.738 -0.084 0.000 1.163 487 Q HN 0.862 nan 8.270 nan 0.000 0.485 488 A N 1.437 124.151 122.820 -0.176 0.000 2.546 488 A HA 0.173 4.493 4.320 -0.000 0.000 0.243 488 A C 0.651 178.160 177.584 -0.126 0.000 1.063 488 A CA 0.275 52.231 52.037 -0.134 0.000 0.757 488 A CB -0.018 18.883 19.000 -0.165 0.000 0.991 488 A HN 0.301 nan 8.150 nan 0.000 0.503 489 T N -0.167 114.387 114.554 -0.000 0.000 2.902 489 T HA 0.333 4.683 4.350 -0.000 0.000 0.280 489 T C 0.981 175.811 174.700 0.218 0.000 0.992 489 T CA 0.146 62.305 62.100 0.098 0.000 1.015 489 T CB 1.162 70.062 68.868 0.054 0.000 1.044 489 T HN 0.744 nan 8.240 nan 0.000 0.520 490 E N 0.120 120.464 120.200 0.240 0.000 2.085 490 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 490 E C 1.515 178.106 176.600 -0.015 0.000 0.994 490 E CA 1.411 57.834 56.400 0.039 0.000 0.801 490 E CB -0.118 29.527 29.700 -0.091 0.000 0.743 490 E HN 0.743 nan 8.360 nan 0.000 0.453 491 D N 0.236 120.642 120.400 0.009 0.000 2.144 491 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 491 D C 1.664 177.980 176.300 0.027 0.000 0.984 491 D CA 1.063 55.064 54.000 0.002 0.000 0.834 491 D CB 0.103 40.907 40.800 0.007 0.000 0.955 491 D HN 0.358 nan 8.370 nan 0.000 0.465 492 E N 0.127 120.356 120.200 0.048 0.000 2.106 492 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 492 E C 2.225 178.886 176.600 0.101 0.000 0.984 492 E CA 0.399 56.842 56.400 0.072 0.000 0.806 492 E CB 0.197 29.936 29.700 0.063 0.000 0.750 492 E HN 0.290 nan 8.360 nan 0.000 0.458 493 I N 1.778 122.386 120.570 0.063 0.000 2.202 493 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 493 I C 2.087 178.261 176.117 0.095 0.000 1.091 493 I CA 1.465 62.799 61.300 0.057 0.000 1.368 493 I CB -0.907 37.083 38.000 -0.015 0.000 1.058 493 I HN 0.071 nan 8.210 nan 0.000 0.410 494 K N 0.416 120.826 120.400 0.017 0.000 2.097 494 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 494 K C 2.033 178.649 176.600 0.027 0.000 1.049 494 K CA 1.077 57.359 56.287 -0.008 0.000 0.933 494 K CB -0.136 32.330 32.500 -0.057 0.000 0.717 494 K HN 0.497 nan 8.250 nan 0.000 0.442 495 Q N -0.248 119.586 119.800 0.058 0.000 2.083 495 Q HA -0.175 4.165 4.340 -0.000 0.000 0.198 495 Q C 2.021 178.077 176.000 0.093 0.000 0.969 495 Q CA 1.238 57.076 55.803 0.058 0.000 0.838 495 Q CB -0.275 28.500 28.738 0.062 0.000 0.900 495 Q HN 0.363 nan 8.270 nan 0.000 0.436 496 Y N 1.661 121.977 120.300 0.026 0.000 2.114 496 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 496 Y C 1.978 177.890 175.900 0.020 0.000 1.165 496 Y CA 1.395 59.524 58.100 0.048 0.000 1.148 496 Y CB -0.098 38.443 38.460 0.135 0.000 0.972 496 Y HN 0.017 nan 8.280 nan 0.000 0.504 497 I N -0.670 119.927 120.570 0.046 0.000 2.286 497 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 497 I C 2.725 178.772 176.117 -0.118 0.000 1.104 497 I CA 1.669 62.921 61.300 -0.080 0.000 1.397 497 I CB -1.713 36.287 38.000 0.000 0.000 1.072 497 I HN 0.316 nan 8.210 nan 0.000 0.417 498 S N 1.839 117.498 115.700 -0.069 0.000 2.374 498 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 498 S C 1.854 176.402 174.600 -0.087 0.000 1.037 498 S CA 1.920 60.077 58.200 -0.071 0.000 1.024 498 S CB -0.263 62.916 63.200 -0.036 0.000 0.861 498 S HN 0.610 nan 8.310 nan 0.000 0.456 499 K N -0.040 120.302 120.400 -0.097 0.000 2.525 499 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 499 K C 1.441 177.961 176.600 -0.134 0.000 1.029 499 K CA 0.686 56.914 56.287 -0.099 0.000 1.029 499 K CB -0.128 32.322 32.500 -0.083 0.000 0.814 499 K HN 0.476 nan 8.250 nan 0.000 0.503 500 Q N 1.072 120.769 119.800 -0.172 0.000 2.217 500 Q HA 0.118 4.458 4.340 -0.000 0.000 0.217 500 Q C -0.026 175.881 176.000 -0.156 0.000 0.844 500 Q CA -0.178 55.519 55.803 -0.177 0.000 0.957 500 Q CB 1.422 30.017 28.738 -0.239 0.000 1.127 500 Q HN 0.303 nan 8.270 nan 0.000 0.503 501 V N -3.201 116.616 119.914 -0.162 0.000 3.188 501 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 501 V C -0.407 175.547 176.094 -0.234 0.000 1.232 501 V CA -1.411 60.768 62.300 -0.202 0.000 1.043 501 V CB 1.708 33.392 31.823 -0.232 0.000 1.068 501 V HN 0.081 nan 8.190 nan 0.000 0.439 502 I N 2.196 122.560 120.570 -0.344 0.000 2.892 502 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 502 I C 1.634 177.448 176.117 -0.506 0.000 1.205 502 I CA 0.130 61.182 61.300 -0.413 0.000 1.409 502 I CB 0.946 38.566 38.000 -0.634 0.000 1.367 502 I HN 0.906 nan 8.210 nan 0.000 0.597 503 F N 6.320 126.102 119.950 -0.280 0.000 2.111 503 F HA -0.350 4.177 4.527 -0.000 0.000 0.300 503 F C 1.721 177.383 175.800 -0.230 0.000 1.088 503 F CA 1.721 59.606 58.000 -0.192 0.000 1.243 503 F CB -1.648 37.318 39.000 -0.057 0.000 0.996 503 F HN 0.605 nan 8.300 nan 0.000 0.483 504 Y N 0.042 119.693 120.300 -1.081 0.000 2.509 504 Y HA 0.234 4.784 4.550 -0.000 0.000 0.293 504 Y C 1.743 177.325 175.900 -0.530 0.000 1.133 504 Y CA 0.494 58.158 58.100 -0.727 0.000 1.283 504 Y CB -1.073 36.699 38.460 -1.148 0.000 1.001 504 Y HN 0.071 nan 8.280 nan 0.000 0.555 505 K N 0.970 120.959 120.400 -0.684 0.000 2.426 505 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 505 K C 0.277 176.701 176.600 -0.293 0.000 1.028 505 K CA -0.034 56.009 56.287 -0.407 0.000 1.047 505 K CB 0.078 32.314 32.500 -0.440 0.000 0.821 505 K HN 0.294 nan 8.250 nan 0.000 0.513 506 R N 1.350 121.670 120.500 -0.299 0.000 2.590 506 R HA 0.092 4.432 4.340 -0.000 0.000 0.274 506 R C 0.189 176.376 176.300 -0.189 0.000 1.061 506 R CA -0.176 55.800 56.100 -0.206 0.000 1.081 506 R CB 0.453 30.663 30.300 -0.150 0.000 0.984 506 R HN -0.039 nan 8.270 nan 0.000 0.448 507 I N 3.489 123.976 120.570 -0.139 0.000 2.533 507 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 507 I C 1.165 177.198 176.117 -0.140 0.000 1.109 507 I CA 0.622 61.842 61.300 -0.132 0.000 1.412 507 I CB 0.963 38.893 38.000 -0.116 0.000 1.396 507 I HN 0.637 nan 8.210 nan 0.000 0.543 508 K N 5.961 126.274 120.400 -0.145 0.000 2.355 508 K HA 0.244 4.563 4.320 -0.000 0.000 0.198 508 K C 0.100 176.592 176.600 -0.179 0.000 1.039 508 K CA -0.035 56.177 56.287 -0.126 0.000 1.075 508 K CB 0.778 33.231 32.500 -0.078 0.000 0.870 508 K HN 0.449 nan 8.250 nan 0.000 0.540 509 R N 0.657 120.989 120.500 -0.280 0.000 2.594 509 R HA 0.350 4.690 4.340 -0.000 0.000 0.265 509 R C -1.439 174.428 176.300 -0.722 0.000 1.070 509 R CA -0.597 55.192 56.100 -0.517 0.000 0.909 509 R CB 2.186 32.132 30.300 -0.591 0.000 1.243 509 R HN -0.196 nan 8.270 nan 0.000 0.455 510 V N 3.317 122.696 119.914 -0.892 0.000 2.540 510 V HA 0.577 4.697 4.120 -0.000 0.000 0.302 510 V C -0.900 174.478 176.094 -1.195 0.000 1.035 510 V CA -0.615 61.134 62.300 -0.919 0.000 0.873 510 V CB 1.779 33.135 31.823 -0.779 0.000 0.992 510 V HN 0.573 nan 8.190 nan 0.000 0.428 511 F N 4.206 123.729 119.950 -0.712 0.000 2.513 511 F HA 0.543 5.070 4.527 -0.000 0.000 0.358 511 F C -0.099 175.414 175.800 -0.478 0.000 1.118 511 F CA -0.505 57.111 58.000 -0.640 0.000 1.037 511 F CB 1.085 39.542 39.000 -0.905 0.000 1.276 511 F HN 0.323 nan 8.300 nan 0.000 0.446 512 F N 4.966 124.938 119.950 0.036 0.000 2.484 512 F HA 0.524 5.050 4.527 -0.000 0.000 0.360 512 F C 0.635 176.489 175.800 0.090 0.000 1.101 512 F CA -0.526 57.499 58.000 0.042 0.000 1.251 512 F CB 0.632 39.636 39.000 0.007 0.000 1.132 512 F HN 0.263 nan 8.300 nan 0.000 0.570 513 I N -1.569 119.180 120.570 0.298 0.000 3.195 513 I HA 0.499 4.668 4.170 -0.000 0.000 0.313 513 I C 0.027 176.243 176.117 0.165 0.000 1.237 513 I CA -1.046 60.387 61.300 0.222 0.000 0.963 513 I CB 1.791 39.947 38.000 0.261 0.000 1.278 513 I HN 0.225 nan 8.210 nan 0.000 0.460 514 E N 1.749 122.019 120.200 0.117 0.000 2.047 514 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 514 E C 0.349 176.994 176.600 0.076 0.000 0.987 514 E CA 1.780 58.228 56.400 0.080 0.000 0.799 514 E CB 0.013 29.748 29.700 0.058 0.000 0.752 514 E HN 0.729 nan 8.360 nan 0.000 0.449 515 A N -0.458 122.409 122.820 0.078 0.000 2.594 515 A HA 0.496 4.816 4.320 -0.000 0.000 0.295 515 A C -1.227 176.392 177.584 0.057 0.000 1.071 515 A CA -0.768 51.306 52.037 0.062 0.000 0.685 515 A CB 1.086 20.110 19.000 0.040 0.000 1.285 515 A HN -0.001 nan 8.150 nan 0.000 0.405 516 I N 1.928 122.525 120.570 0.045 0.000 2.416 516 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 516 I C -2.165 173.943 176.117 -0.015 0.000 1.051 516 I CA -2.003 59.306 61.300 0.015 0.000 1.375 516 I CB 0.482 38.495 38.000 0.023 0.000 1.407 516 I HN 0.301 nan 8.210 nan 0.000 0.516 517 P HA 0.115 nan 4.420 nan 0.000 0.261 517 P C -0.868 176.409 177.300 -0.039 0.000 1.183 517 P CA 0.362 63.432 63.100 -0.051 0.000 0.761 517 P CB 0.407 32.054 31.700 -0.089 0.000 0.785 518 K N 1.801 122.188 120.400 -0.022 0.000 2.502 518 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 518 K C -0.739 175.858 176.600 -0.006 0.000 0.938 518 K CA -0.934 55.343 56.287 -0.016 0.000 0.819 518 K CB 2.405 34.901 32.500 -0.008 0.000 1.333 518 K HN 0.340 nan 8.250 nan 0.000 0.434 519 A N 1.910 124.729 122.820 -0.002 0.000 2.287 519 A HA 0.373 4.693 4.320 -0.000 0.000 0.273 519 A C -1.803 175.793 177.584 0.019 0.000 1.091 519 A CA -1.254 50.789 52.037 0.010 0.000 0.817 519 A CB -0.184 18.828 19.000 0.019 0.000 1.069 519 A HN 0.539 nan 8.150 nan 0.000 0.492 520 P HA -0.165 nan 4.420 nan 0.000 0.218 520 P C 1.749 179.077 177.300 0.047 0.000 1.146 520 P CA 1.873 64.991 63.100 0.030 0.000 0.820 520 P CB 0.214 31.932 31.700 0.029 0.000 0.778 521 S N -2.198 113.538 115.700 0.060 0.000 2.348 521 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 521 S C 1.713 176.355 174.600 0.071 0.000 1.033 521 S CA 1.988 60.246 58.200 0.097 0.000 1.010 521 S CB -0.754 62.527 63.200 0.135 0.000 0.891 521 S HN 0.318 nan 8.310 nan 0.000 0.442 522 G N 0.200 109.021 108.800 0.035 0.000 2.738 522 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.195 522 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.195 522 G C 0.074 174.957 174.900 -0.029 0.000 1.001 522 G CA 0.079 45.186 45.100 0.012 0.000 0.759 522 G HN 0.599 nan 8.290 nan 0.000 0.494 523 K N 2.289 122.650 120.400 -0.066 0.000 2.466 523 K HA 0.177 4.497 4.320 -0.000 0.000 0.278 523 K C 0.893 177.443 176.600 -0.084 0.000 1.048 523 K CA -0.137 56.052 56.287 -0.164 0.000 1.088 523 K CB 0.124 32.492 32.500 -0.220 0.000 0.884 523 K HN 0.642 nan 8.250 nan 0.000 0.478 524 I N 4.013 124.537 120.570 -0.077 0.000 2.588 524 I HA 0.053 4.223 4.170 -0.000 0.000 0.283 524 I C -0.663 175.424 176.117 -0.049 0.000 1.119 524 I CA -0.405 60.866 61.300 -0.048 0.000 1.419 524 I CB 0.527 38.508 38.000 -0.031 0.000 1.394 524 I HN 0.578 nan 8.210 nan 0.000 0.562 525 L N 8.143 129.337 121.223 -0.050 0.000 2.449 525 L HA 0.387 4.727 4.340 -0.000 0.000 0.255 525 L C 1.476 178.304 176.870 -0.071 0.000 1.167 525 L CA -0.296 54.516 54.840 -0.047 0.000 1.090 525 L CB -0.053 41.979 42.059 -0.044 0.000 1.385 525 L HN 0.727 nan 8.230 nan 0.000 0.411 526 R N 0.579 121.048 120.500 -0.052 0.000 2.083 526 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 526 R C 2.086 178.350 176.300 -0.061 0.000 1.137 526 R CA 1.035 57.100 56.100 -0.057 0.000 0.951 526 R CB -0.135 30.159 30.300 -0.010 0.000 0.851 526 R HN 0.380 nan 8.270 nan 0.000 0.434 527 K N 1.279 121.661 120.400 -0.031 0.000 2.113 527 K HA -0.193 4.126 4.320 -0.000 0.000 0.208 527 K C 1.656 178.229 176.600 -0.046 0.000 1.047 527 K CA 1.311 57.585 56.287 -0.022 0.000 0.928 527 K CB -0.463 32.034 32.500 -0.004 0.000 0.716 527 K HN 0.196 nan 8.250 nan 0.000 0.446 528 N N 0.994 119.653 118.700 -0.069 0.000 2.084 528 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 528 N C 2.044 177.470 175.510 -0.140 0.000 1.030 528 N CA 1.162 54.159 53.050 -0.088 0.000 0.849 528 N CB -0.126 38.308 38.487 -0.089 0.000 1.012 528 N HN 0.187 nan 8.380 nan 0.000 0.423 529 L N 0.947 122.029 121.223 -0.235 0.000 2.093 529 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 529 L C 2.719 179.470 176.870 -0.198 0.000 1.085 529 L CA 0.914 55.497 54.840 -0.429 0.000 0.755 529 L CB -0.415 41.135 42.059 -0.848 0.000 0.904 529 L HN 0.202 nan 8.230 nan 0.000 0.435 530 K N 0.183 120.530 120.400 -0.088 0.000 2.032 530 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 530 K C 2.044 178.649 176.600 0.009 0.000 1.048 530 K CA 1.367 57.661 56.287 0.011 0.000 0.927 530 K CB 0.090 32.602 32.500 0.020 0.000 0.712 530 K HN 0.190 nan 8.250 nan 0.000 0.441 531 E N 0.758 120.947 120.200 -0.019 0.000 2.150 531 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 531 E C 1.840 178.431 176.600 -0.015 0.000 0.985 531 E CA 0.783 57.175 56.400 -0.013 0.000 0.814 531 E CB -0.014 29.673 29.700 -0.021 0.000 0.752 531 E HN 0.317 nan 8.360 nan 0.000 0.466 532 K N 0.791 121.172 120.400 -0.032 0.000 2.097 532 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 532 K C 1.845 178.443 176.600 -0.002 0.000 1.049 532 K CA 0.799 57.072 56.287 -0.023 0.000 0.933 532 K CB 0.028 32.499 32.500 -0.048 0.000 0.717 532 K HN 0.136 nan 8.250 nan 0.000 0.442 533 L N 0.009 121.247 121.223 0.026 0.000 2.592 533 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 533 L C 2.136 179.015 176.870 0.015 0.000 1.127 533 L CA 0.075 54.921 54.840 0.010 0.000 0.884 533 L CB -0.019 42.075 42.059 0.059 0.000 1.065 533 L HN 0.101 nan 8.230 nan 0.000 0.457 534 A N 0.967 123.798 122.820 0.017 0.000 1.986 534 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 534 A C 2.358 179.949 177.584 0.012 0.000 1.171 534 A CA 1.892 53.940 52.037 0.019 0.000 0.640 534 A CB -0.875 18.132 19.000 0.012 0.000 0.811 534 A HN 0.444 nan 8.150 nan 0.000 0.451 535 G N -0.053 108.748 108.800 0.001 0.000 2.453 535 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.215 535 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.215 535 G C 0.988 175.889 174.900 0.002 0.000 1.201 535 G CA 0.692 45.791 45.100 -0.001 0.000 0.784 535 G HN 0.479 nan 8.290 nan 0.000 0.545 536 I N 0.000 120.566 120.570 -0.006 0.000 2.984 536 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 536 I CA 0.000 61.303 61.300 0.005 0.000 1.566 536 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 536 I HN 0.000 nan 8.210 nan 0.000 0.494