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 3mbb_1_A DATA FIRST_RESID 58 DATA SEQUENCE KPYRDRFPSH ARLPRAGLPR AEILAEIAAM GAAESPAWRD GYASGAVYHG DATA SEQUENCE DEHHIAFLNE VYALQSQSNP LHPDLWPSTA KFEAEVVAMT AHMLGGDAAG DATA SEQUENCE GTVCGTVTSG GTESLLLAMK TYRDWARATK GITAPEAVVP VSAHAAFDKA DATA SEQUENCE AQYFGIKLVR TPLDADYRAD VAAMREAITP NTVVVAGSAP GXPHGVVDPI DATA SEQUENCE PEIAALAAEH GIGCHVDACL GGFILPWAER LGYPVPPFDF RLEGVTSVSA DATA SEQUENCE DTHKYGYGAK GTSVILYRRP DLLHYQYFIA ADWPGGLYFS PTFAGSRPGA DATA SEQUENCE LSATAWAAML SLGEEGYLDA TRRILQAADR LKAGVRAIPS LKILGDPLWV DATA SEQUENCE IAVASDELNI YQVMEEMAGR GWRLNGLHRP PAFHVALTLR HTEPGVVDRF DATA SEQUENCE LADLQDAVAQ VRAHPEKATG MAPVYGMAAA APPELVRQVL TGFIDLLYEV DATA SEQUENCE H 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 58 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.522 176.600 -0.131 0.000 0.988 58 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 58 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 59 P HA -0.022 nan 4.420 nan 0.000 0.233 59 P C 0.467 177.561 177.300 -0.344 0.000 1.167 59 P CA 0.812 63.681 63.100 -0.384 0.000 0.770 59 P CB 0.153 31.503 31.700 -0.584 0.000 0.837 60 Y N -0.374 119.969 120.300 0.072 0.000 2.458 60 Y HA 0.270 4.810 4.550 -0.016 0.000 0.256 60 Y C 2.541 178.488 175.900 0.078 0.000 1.159 60 Y CA -0.748 57.425 58.100 0.121 0.000 1.261 60 Y CB -0.665 37.988 38.460 0.321 0.000 1.119 60 Y HN -0.127 nan 8.280 nan 0.000 0.524 61 R N 1.508 122.086 120.500 0.129 0.000 2.139 61 R HA -0.204 4.126 4.340 -0.016 0.000 0.243 61 R C 1.174 177.505 176.300 0.050 0.000 1.145 61 R CA 2.385 58.536 56.100 0.085 0.000 0.976 61 R CB -0.298 30.027 30.300 0.041 0.000 0.866 61 R HN 0.432 nan 8.270 nan 0.000 0.449 62 D N -0.234 120.177 120.400 0.017 0.000 2.201 62 D HA -0.173 4.457 4.640 -0.016 0.000 0.209 62 D C 2.031 178.290 176.300 -0.068 0.000 0.961 62 D CA 0.748 54.734 54.000 -0.023 0.000 0.861 62 D CB -0.586 40.190 40.800 -0.040 0.000 0.997 62 D HN 0.309 nan 8.370 nan 0.000 0.486 63 R N -0.869 119.554 120.500 -0.128 0.000 2.148 63 R HA 0.061 4.392 4.340 -0.016 0.000 0.223 63 R C -0.223 175.755 176.300 -0.537 0.000 1.088 63 R CA 0.522 56.388 56.100 -0.391 0.000 0.985 63 R CB 0.025 29.968 30.300 -0.595 0.000 0.880 63 R HN 0.031 nan 8.270 nan 0.000 0.451 64 F N 0.572 120.551 119.950 0.048 0.000 2.551 64 F HA 0.470 4.988 4.527 -0.017 0.000 0.316 64 F C -2.050 173.737 175.800 -0.022 0.000 1.089 64 F CA -3.416 54.590 58.000 0.010 0.000 0.915 64 F CB 1.305 40.303 39.000 -0.003 0.000 1.186 64 F HN -0.109 nan 8.300 nan 0.000 0.456 65 P HA 0.148 nan 4.420 nan 0.000 0.267 65 P C -0.630 176.540 177.300 -0.216 0.000 1.200 65 P CA -0.321 62.735 63.100 -0.074 0.000 0.772 65 P CB 0.608 32.226 31.700 -0.137 0.000 0.855 66 S N 1.624 117.187 115.700 -0.228 0.000 2.617 66 S HA 0.400 4.860 4.470 -0.016 0.000 0.283 66 S C -0.421 173.941 174.600 -0.398 0.000 1.189 66 S CA -0.672 57.405 58.200 -0.205 0.000 1.036 66 S CB 0.619 63.794 63.200 -0.041 0.000 1.014 66 S HN 0.419 nan 8.310 nan 0.000 0.522 67 H N 1.363 120.448 119.070 0.025 0.000 2.792 67 H HA 0.547 5.093 4.556 -0.016 0.000 0.298 67 H C 0.398 175.729 175.328 0.006 0.000 1.042 67 H CA -0.391 55.664 56.048 0.013 0.000 1.300 67 H CB 1.371 31.136 29.762 0.005 0.000 1.431 67 H HN 0.836 nan 8.280 nan 0.000 0.496 68 A N 3.606 126.475 122.820 0.081 0.000 2.220 68 A HA 0.190 4.500 4.320 -0.016 0.000 0.211 68 A C 0.962 178.575 177.584 0.048 0.000 1.176 68 A CA 0.287 52.350 52.037 0.044 0.000 0.834 68 A CB 0.480 19.484 19.000 0.008 0.000 0.868 68 A HN 0.484 nan 8.150 nan 0.000 0.488 69 R N -1.235 119.307 120.500 0.069 0.000 2.740 69 R HA 0.529 4.859 4.340 -0.016 0.000 0.273 69 R C -1.277 175.060 176.300 0.062 0.000 0.998 69 R CA -0.864 55.267 56.100 0.052 0.000 0.900 69 R CB 1.331 31.655 30.300 0.039 0.000 1.223 69 R HN 0.192 nan 8.270 nan 0.000 0.466 70 L N 2.985 124.229 121.223 0.034 0.000 2.525 70 L HA 0.134 4.464 4.340 -0.016 0.000 0.278 70 L C -1.756 175.132 176.870 0.030 0.000 1.218 70 L CA -1.349 53.501 54.840 0.017 0.000 0.878 70 L CB 0.030 42.092 42.059 0.004 0.000 1.127 70 L HN 0.286 nan 8.230 nan 0.000 0.492 71 P HA 0.043 nan 4.420 nan 0.000 0.268 71 P C 0.252 177.564 177.300 0.019 0.000 1.205 71 P CA -0.261 62.860 63.100 0.035 0.000 0.771 71 P CB 0.576 32.285 31.700 0.015 0.000 0.858 72 R N 2.319 122.833 120.500 0.023 0.000 2.080 72 R HA -0.059 4.271 4.340 -0.016 0.000 0.236 72 R C 0.431 176.736 176.300 0.009 0.000 1.137 72 R CA 1.416 57.525 56.100 0.015 0.000 0.943 72 R CB -0.410 29.900 30.300 0.016 0.000 0.846 72 R HN 0.618 nan 8.270 nan 0.000 0.431 73 A N 0.250 123.076 122.820 0.011 0.000 2.312 73 A HA 0.550 4.861 4.320 -0.016 0.000 0.326 73 A C -0.191 177.393 177.584 0.000 0.000 1.172 73 A CA -0.208 51.832 52.037 0.006 0.000 0.821 73 A CB 1.185 20.190 19.000 0.008 0.000 1.166 73 A HN 0.468 nan 8.150 nan 0.000 0.493 74 G N 0.764 109.561 108.800 -0.006 0.000 2.321 74 G HA2 0.401 4.352 3.960 -0.016 0.000 0.237 74 G HA3 0.401 4.352 3.960 -0.016 0.000 0.237 74 G C -0.038 174.854 174.900 -0.013 0.000 1.282 74 G CA -0.182 44.909 45.100 -0.015 0.000 0.886 74 G HN 0.703 nan 8.290 nan 0.000 0.528 75 L N 3.212 124.420 121.223 -0.024 0.000 2.399 75 L HA 0.289 4.619 4.340 -0.016 0.000 0.266 75 L C -1.705 175.154 176.870 -0.018 0.000 1.114 75 L CA -1.802 53.028 54.840 -0.016 0.000 0.804 75 L CB 1.298 43.342 42.059 -0.026 0.000 1.146 75 L HN 0.336 nan 8.230 nan 0.000 0.451 76 P HA 0.164 nan 4.420 nan 0.000 0.268 76 P C 0.114 177.403 177.300 -0.017 0.000 1.204 76 P CA -0.224 62.870 63.100 -0.009 0.000 0.768 76 P CB 0.649 32.348 31.700 -0.001 0.000 0.842 77 R N 2.435 122.924 120.500 -0.018 0.000 2.096 77 R HA -0.196 4.134 4.340 -0.016 0.000 0.240 77 R C 2.054 178.340 176.300 -0.023 0.000 1.139 77 R CA 2.012 58.098 56.100 -0.023 0.000 0.952 77 R CB -0.925 29.365 30.300 -0.017 0.000 0.854 77 R HN 0.552 nan 8.270 nan 0.000 0.436 78 A N 1.107 123.918 122.820 -0.014 0.000 1.933 78 A HA -0.208 4.102 4.320 -0.016 0.000 0.218 78 A C 1.899 179.475 177.584 -0.013 0.000 1.175 78 A CA 1.466 53.495 52.037 -0.012 0.000 0.628 78 A CB -0.332 18.666 19.000 -0.005 0.000 0.814 78 A HN 0.352 nan 8.150 nan 0.000 0.444 79 E N -0.466 119.728 120.200 -0.010 0.000 2.072 79 E HA -0.124 4.216 4.350 -0.016 0.000 0.191 79 E C 1.864 178.446 176.600 -0.029 0.000 0.985 79 E CA 1.107 57.504 56.400 -0.005 0.000 0.801 79 E CB -0.247 29.459 29.700 0.009 0.000 0.750 79 E HN 0.711 nan 8.360 nan 0.000 0.452 80 I N 0.966 121.509 120.570 -0.044 0.000 2.179 80 I HA -0.280 3.880 4.170 -0.016 0.000 0.242 80 I C 2.273 178.335 176.117 -0.093 0.000 1.088 80 I CA 1.007 62.261 61.300 -0.077 0.000 1.357 80 I CB -0.147 37.806 38.000 -0.078 0.000 1.051 80 I HN 0.108 nan 8.210 nan 0.000 0.409 81 L N 0.340 121.523 121.223 -0.066 0.000 2.141 81 L HA -0.165 4.165 4.340 -0.016 0.000 0.209 81 L C 2.800 179.628 176.870 -0.071 0.000 1.094 81 L CA 1.068 55.869 54.840 -0.065 0.000 0.763 81 L CB -0.696 41.338 42.059 -0.041 0.000 0.908 81 L HN 0.239 nan 8.230 nan 0.000 0.437 82 A N -0.230 122.557 122.820 -0.055 0.000 1.898 82 A HA -0.197 4.113 4.320 -0.016 0.000 0.216 82 A C 2.212 179.750 177.584 -0.077 0.000 1.181 82 A CA 1.404 53.419 52.037 -0.037 0.000 0.620 82 A CB -0.338 18.662 19.000 -0.001 0.000 0.819 82 A HN 0.396 nan 8.150 nan 0.000 0.442 83 E N -0.238 119.864 120.200 -0.163 0.000 2.031 83 E HA -0.179 4.161 4.350 -0.016 0.000 0.193 83 E C 1.970 178.293 176.600 -0.462 0.000 0.994 83 E CA 1.456 57.589 56.400 -0.445 0.000 0.800 83 E CB -0.327 29.035 29.700 -0.564 0.000 0.752 83 E HN 0.710 nan 8.360 nan 0.000 0.447 84 I N 1.054 121.442 120.570 -0.303 0.000 2.226 84 I HA -0.267 3.893 4.170 -0.016 0.000 0.245 84 I C 2.587 178.613 176.117 -0.152 0.000 1.100 84 I CA 0.988 62.150 61.300 -0.231 0.000 1.374 84 I CB -0.379 37.528 38.000 -0.155 0.000 1.057 84 I HN 0.060 nan 8.210 nan 0.000 0.413 85 A N 0.820 123.577 122.820 -0.106 0.000 1.898 85 A HA -0.086 4.225 4.320 -0.016 0.000 0.216 85 A C 2.570 180.135 177.584 -0.032 0.000 1.181 85 A CA 1.658 53.665 52.037 -0.051 0.000 0.620 85 A CB -0.739 18.242 19.000 -0.032 0.000 0.819 85 A HN 0.419 nan 8.150 nan 0.000 0.442 86 A N -0.475 122.326 122.820 -0.031 0.000 1.933 86 A HA -0.121 4.189 4.320 -0.016 0.000 0.218 86 A C 2.239 179.841 177.584 0.031 0.000 1.175 86 A CA 1.823 53.886 52.037 0.043 0.000 0.628 86 A CB -0.536 18.569 19.000 0.174 0.000 0.814 86 A HN 0.536 nan 8.150 nan 0.000 0.444 87 M N -0.641 118.898 119.600 -0.102 0.000 2.132 87 M HA -0.065 4.405 4.480 -0.016 0.000 0.263 87 M C 2.325 178.637 176.300 0.019 0.000 1.065 87 M CA 1.338 56.564 55.300 -0.123 0.000 1.122 87 M CB -0.589 31.791 32.600 -0.368 0.000 1.365 87 M HN 0.495 nan 8.290 nan 0.000 0.411 88 G N 0.201 109.002 108.800 0.003 0.000 2.446 88 G HA2 -0.204 3.746 3.960 -0.016 0.000 0.217 88 G HA3 -0.204 3.746 3.960 -0.016 0.000 0.217 88 G C 1.630 176.557 174.900 0.045 0.000 1.168 88 G CA 1.090 46.222 45.100 0.053 0.000 0.771 88 G HN 0.545 nan 8.290 nan 0.000 0.551 89 A N 0.970 123.804 122.820 0.025 0.000 1.933 89 A HA 0.284 4.594 4.320 -0.016 0.000 0.218 89 A C 2.778 180.369 177.584 0.012 0.000 1.175 89 A CA 2.221 54.262 52.037 0.006 0.000 0.628 89 A CB -0.635 18.373 19.000 0.012 0.000 0.814 89 A HN 0.785 nan 8.150 nan 0.000 0.444 90 A N -0.382 122.476 122.820 0.062 0.000 1.929 90 A HA -0.089 4.221 4.320 -0.016 0.000 0.216 90 A C 1.907 179.530 177.584 0.065 0.000 1.176 90 A CA 1.538 53.628 52.037 0.088 0.000 0.628 90 A CB -0.321 18.801 19.000 0.204 0.000 0.816 90 A HN 0.613 nan 8.150 nan 0.000 0.444 91 E N -0.060 120.196 120.200 0.092 0.000 2.276 91 E HA -0.053 4.287 4.350 -0.016 0.000 0.193 91 E C 2.190 178.805 176.600 0.024 0.000 0.983 91 E CA 0.780 57.246 56.400 0.110 0.000 0.861 91 E CB 0.041 29.860 29.700 0.199 0.000 0.817 91 E HN 0.744 nan 8.360 nan 0.000 0.485 92 S N 1.158 116.802 115.700 -0.095 0.000 2.406 92 S HA -0.015 4.445 4.470 -0.016 0.000 0.228 92 S C -0.982 173.087 174.600 -0.885 0.000 1.020 92 S CA 0.320 58.183 58.200 -0.562 0.000 0.965 92 S CB -1.214 61.761 63.200 -0.375 0.000 0.798 92 S HN 0.041 nan 8.310 nan 0.000 0.488 93 P HA -0.055 nan 4.420 nan 0.000 0.216 93 P C 1.837 178.983 177.300 -0.257 0.000 1.153 93 P CA 1.867 64.769 63.100 -0.330 0.000 0.858 93 P CB -0.352 31.242 31.700 -0.177 0.000 0.789 94 A N 0.364 123.079 122.820 -0.176 0.000 1.884 94 A HA -0.206 4.104 4.320 -0.016 0.000 0.219 94 A C 2.248 179.892 177.584 0.099 0.000 1.197 94 A CA 2.243 54.274 52.037 -0.011 0.000 0.637 94 A CB -2.026 16.989 19.000 0.024 0.000 0.827 94 A HN 0.431 nan 8.150 nan 0.000 0.450 95 W N -0.684 120.653 121.300 0.062 0.000 2.523 95 W HA 0.054 4.704 4.660 -0.017 0.000 0.278 95 W C 1.952 178.468 176.519 -0.005 0.000 1.236 95 W CA 0.646 58.009 57.345 0.031 0.000 1.306 95 W CB -0.682 28.787 29.460 0.016 0.000 1.101 95 W HN 0.342 nan 8.180 nan 0.000 0.577 96 R N 1.178 121.384 120.500 -0.490 0.000 2.096 96 R HA -0.141 4.189 4.340 -0.016 0.000 0.235 96 R C 1.047 177.258 176.300 -0.149 0.000 1.127 96 R CA 2.081 57.940 56.100 -0.402 0.000 0.968 96 R CB -0.357 29.489 30.300 -0.757 0.000 0.861 96 R HN -0.073 nan 8.270 nan 0.000 0.440 97 D N -1.135 119.181 120.400 -0.140 0.000 2.328 97 D HA 0.125 4.755 4.640 -0.016 0.000 0.221 97 D C 0.624 176.766 176.300 -0.263 0.000 1.072 97 D CA 0.894 54.812 54.000 -0.137 0.000 0.850 97 D CB 0.784 41.557 40.800 -0.044 0.000 0.922 97 D HN 0.513 nan 8.370 nan 0.000 0.516 98 G N 0.634 109.340 108.800 -0.157 0.000 2.137 98 G HA2 -0.346 3.604 3.960 -0.016 0.000 0.237 98 G HA3 -0.346 3.604 3.960 -0.016 0.000 0.237 98 G C 0.576 175.433 174.900 -0.072 0.000 1.002 98 G CA -0.081 44.937 45.100 -0.136 0.000 0.702 98 G HN 0.401 nan 8.290 nan 0.000 0.515 99 Y N 0.139 120.401 120.300 -0.063 0.000 2.523 99 Y HA 0.499 5.039 4.550 -0.017 0.000 0.279 99 Y C 1.990 178.042 175.900 0.253 0.000 1.139 99 Y CA 0.757 58.746 58.100 -0.184 0.000 1.296 99 Y CB 0.593 38.837 38.460 -0.360 0.000 1.045 99 Y HN 0.586 nan 8.280 nan 0.000 0.538 100 A N 0.197 123.273 122.820 0.426 0.000 2.260 100 A HA 0.423 4.733 4.320 -0.016 0.000 0.314 100 A C 0.109 177.957 177.584 0.440 0.000 1.257 100 A CA -0.546 51.722 52.037 0.385 0.000 0.871 100 A CB 0.414 19.587 19.000 0.288 0.000 1.166 100 A HN 0.085 nan 8.150 nan 0.000 0.522 101 S N 2.952 118.873 115.700 0.367 0.000 2.537 101 S HA 0.440 4.900 4.470 -0.016 0.000 0.286 101 S C 1.317 176.040 174.600 0.206 0.000 1.299 101 S CA 0.895 59.269 58.200 0.291 0.000 1.067 101 S CB -0.529 62.845 63.200 0.291 0.000 0.864 101 S HN 2.506 nan 8.310 nan 0.000 0.494 102 G N 4.644 113.524 108.800 0.133 0.000 2.614 102 G HA2 -0.008 3.942 3.960 -0.016 0.000 0.303 102 G HA3 -0.008 3.942 3.960 -0.016 0.000 0.303 102 G C 0.818 175.532 174.900 -0.310 0.000 1.270 102 G CA 1.236 46.222 45.100 -0.191 0.000 0.988 102 G HN 2.314 nan 8.290 nan 0.000 0.551 103 A N -4.156 118.495 122.820 -0.282 0.000 1.345 103 A HA -0.092 4.218 4.320 -0.016 0.000 0.221 103 A C 1.210 178.662 177.584 -0.222 0.000 0.422 103 A CA 2.841 54.799 52.037 -0.131 0.000 1.098 103 A CB -1.711 17.287 19.000 -0.004 0.000 1.468 103 A HN 2.327 nan 8.150 nan 0.000 0.722 104 V N -0.507 119.230 119.914 -0.296 0.000 2.407 104 V HA 0.570 4.680 4.120 -0.016 0.000 0.291 104 V C 0.431 176.372 176.094 -0.255 0.000 1.018 104 V CA 0.056 62.197 62.300 -0.265 0.000 0.842 104 V CB 1.326 32.943 31.823 -0.343 0.000 0.996 104 V HN 0.518 nan 8.190 nan 0.000 0.426 105 Y N 1.796 122.084 120.300 -0.020 0.000 2.476 105 Y HA 0.073 4.613 4.550 -0.018 0.000 0.283 105 Y C 2.098 178.106 175.900 0.181 0.000 1.109 105 Y CA 1.152 59.281 58.100 0.048 0.000 1.246 105 Y CB 0.228 38.640 38.460 -0.080 0.000 1.068 105 Y HN 0.741 nan 8.280 nan 0.000 0.552 106 H N -1.490 117.686 119.070 0.177 0.000 2.329 106 H HA 0.239 4.786 4.556 -0.016 0.000 0.285 106 H C 1.963 177.283 175.328 -0.014 0.000 1.062 106 H CA 1.458 57.459 56.048 -0.078 0.000 1.511 106 H CB 0.530 30.155 29.762 -0.229 0.000 1.471 106 H HN 0.216 nan 8.280 nan 0.000 0.613 107 G N 1.447 110.424 108.800 0.295 0.000 2.179 107 G HA2 -0.277 3.673 3.960 -0.016 0.000 0.260 107 G HA3 -0.277 3.673 3.960 -0.016 0.000 0.260 107 G C 0.069 175.210 174.900 0.402 0.000 0.977 107 G CA 0.803 46.095 45.100 0.320 0.000 0.641 107 G HN 0.623 nan 8.290 nan 0.000 0.533 108 D N -0.153 120.504 120.400 0.428 0.000 2.350 108 D HA 0.435 5.065 4.640 -0.016 0.000 0.249 108 D C 1.349 177.814 176.300 0.276 0.000 1.119 108 D CA 0.242 54.442 54.000 0.333 0.000 0.886 108 D CB 0.537 41.556 40.800 0.364 0.000 1.195 108 D HN 0.255 nan 8.370 nan 0.000 0.437 109 E N 1.851 122.184 120.200 0.222 0.000 2.070 109 E HA -0.305 4.035 4.350 -0.016 0.000 0.197 109 E C 1.000 177.630 176.600 0.050 0.000 1.004 109 E CA 1.390 57.863 56.400 0.122 0.000 0.805 109 E CB 0.071 29.802 29.700 0.053 0.000 0.744 109 E HN 0.652 nan 8.360 nan 0.000 0.451 110 H N -1.894 117.232 119.070 0.093 0.000 2.395 110 H HA -0.061 4.485 4.556 -0.017 0.000 0.299 110 H C 1.944 177.329 175.328 0.096 0.000 1.070 110 H CA 1.612 57.703 56.048 0.072 0.000 1.356 110 H CB -0.266 29.519 29.762 0.038 0.000 1.401 110 H HN 0.286 nan 8.280 nan 0.000 0.524 111 H N 0.323 119.449 119.070 0.093 0.000 2.321 111 H HA -0.081 4.465 4.556 -0.016 0.000 0.300 111 H C 2.024 177.384 175.328 0.052 0.000 1.087 111 H CA 1.802 57.839 56.048 -0.018 0.000 1.319 111 H CB -0.308 29.172 29.762 -0.470 0.000 1.379 111 H HN 0.276 nan 8.280 nan 0.000 0.501 112 I N 0.119 120.702 120.570 0.022 0.000 2.179 112 I HA -0.261 3.899 4.170 -0.016 0.000 0.242 112 I C 2.701 178.788 176.117 -0.049 0.000 1.088 112 I CA 1.066 62.340 61.300 -0.042 0.000 1.357 112 I CB -0.551 37.483 38.000 0.056 0.000 1.051 112 I HN 0.445 nan 8.210 nan 0.000 0.409 113 A N 0.707 123.529 122.820 0.004 0.000 1.933 113 A HA -0.266 4.044 4.320 -0.016 0.000 0.218 113 A C 2.209 179.817 177.584 0.041 0.000 1.175 113 A CA 1.499 53.539 52.037 0.005 0.000 0.628 113 A CB -0.918 18.071 19.000 -0.019 0.000 0.814 113 A HN 0.487 nan 8.150 nan 0.000 0.444 114 F N 0.781 120.672 119.950 -0.098 0.000 2.075 114 F HA -0.132 4.385 4.527 -0.017 0.000 0.297 114 F C 1.836 177.562 175.800 -0.124 0.000 1.113 114 F CA 1.769 59.708 58.000 -0.103 0.000 1.218 114 F CB -0.502 38.425 39.000 -0.123 0.000 0.984 114 F HN 0.133 nan 8.300 nan 0.000 0.472 115 L N 0.273 121.201 121.223 -0.492 0.000 2.141 115 L HA -0.212 4.118 4.340 -0.016 0.000 0.209 115 L C 2.149 178.869 176.870 -0.250 0.000 1.094 115 L CA 1.020 55.544 54.840 -0.526 0.000 0.763 115 L CB -0.943 40.863 42.059 -0.422 0.000 0.908 115 L HN 0.193 nan 8.230 nan 0.000 0.437 116 N N 0.197 118.808 118.700 -0.148 0.000 2.166 116 N HA -0.215 4.515 4.740 -0.016 0.000 0.186 116 N C 1.835 177.347 175.510 0.004 0.000 1.019 116 N CA 1.191 54.210 53.050 -0.051 0.000 0.856 116 N CB -0.108 38.353 38.487 -0.042 0.000 0.993 116 N HN 0.314 nan 8.380 nan 0.000 0.426 117 E N 0.680 120.854 120.200 -0.043 0.000 2.112 117 E HA 0.002 4.343 4.350 -0.016 0.000 0.190 117 E C 1.814 178.384 176.600 -0.050 0.000 0.979 117 E CA 0.343 56.734 56.400 -0.015 0.000 0.814 117 E CB -0.133 29.576 29.700 0.015 0.000 0.762 117 E HN 0.006 nan 8.360 nan 0.000 0.460 118 V N 0.642 120.459 119.914 -0.162 0.000 2.282 118 V HA -0.295 3.816 4.120 -0.016 0.000 0.249 118 V C 2.122 178.170 176.094 -0.078 0.000 1.057 118 V CA 2.232 64.432 62.300 -0.166 0.000 1.032 118 V CB -0.829 30.801 31.823 -0.322 0.000 0.645 118 V HN 0.417 nan 8.190 nan 0.000 0.447 119 Y N 1.305 121.524 120.300 -0.135 0.000 2.081 119 Y HA -0.304 4.236 4.550 -0.016 0.000 0.280 119 Y C 2.417 178.281 175.900 -0.061 0.000 1.163 119 Y CA 1.970 60.015 58.100 -0.090 0.000 1.135 119 Y CB -0.701 37.705 38.460 -0.089 0.000 0.970 119 Y HN 0.153 nan 8.280 nan 0.000 0.498 120 A N 0.345 123.198 122.820 0.055 0.000 1.892 120 A HA -0.232 4.079 4.320 -0.016 0.000 0.218 120 A C 2.270 179.795 177.584 -0.098 0.000 1.188 120 A CA 2.205 54.242 52.037 -0.001 0.000 0.631 120 A CB -1.287 17.748 19.000 0.057 0.000 0.822 120 A HN 0.588 nan 8.150 nan 0.000 0.447 121 L N -1.325 119.856 121.223 -0.070 0.000 2.217 121 L HA -0.106 4.224 4.340 -0.016 0.000 0.211 121 L C 2.073 178.905 176.870 -0.063 0.000 1.107 121 L CA 0.872 55.690 54.840 -0.036 0.000 0.783 121 L CB -0.190 41.875 42.059 0.010 0.000 0.919 121 L HN 0.400 nan 8.230 nan 0.000 0.442 122 Q N -0.878 118.826 119.800 -0.160 0.000 2.172 122 Q HA 0.077 4.407 4.340 -0.016 0.000 0.217 122 Q C 1.980 177.746 176.000 -0.389 0.000 0.832 122 Q CA 0.433 56.122 55.803 -0.190 0.000 1.010 122 Q CB 0.847 29.515 28.738 -0.117 0.000 1.133 122 Q HN 0.509 nan 8.270 nan 0.000 0.489 123 S N 0.086 115.498 115.700 -0.480 0.000 2.399 123 S HA -0.151 4.310 4.470 -0.016 0.000 0.231 123 S C 1.548 175.903 174.600 -0.408 0.000 1.022 123 S CA 0.888 58.678 58.200 -0.685 0.000 0.983 123 S CB 0.101 62.980 63.200 -0.535 0.000 0.803 123 S HN 0.188 nan 8.310 nan 0.000 0.480 124 Q N 1.416 121.038 119.800 -0.297 0.000 2.451 124 Q HA 0.292 4.622 4.340 -0.016 0.000 0.206 124 Q C 0.782 176.330 176.000 -0.753 0.000 0.947 124 Q CA 0.183 55.825 55.803 -0.267 0.000 0.937 124 Q CB -0.366 28.386 28.738 0.024 0.000 1.025 124 Q HN 0.604 nan 8.270 nan 0.000 0.511 125 S N 2.258 117.382 115.700 -0.960 0.000 2.516 125 S HA 0.095 4.555 4.470 -0.016 0.000 0.282 125 S C -0.082 173.873 174.600 -1.075 0.000 1.286 125 S CA -0.351 56.888 58.200 -1.602 0.000 1.066 125 S CB 0.147 62.838 63.200 -0.847 0.000 0.884 125 S HN 0.165 nan 8.310 nan 0.000 0.491 126 N N 5.203 123.192 118.700 -1.185 0.000 2.576 126 N HA 0.435 5.165 4.740 -0.016 0.000 0.269 126 N C -2.449 173.040 175.510 -0.035 0.000 1.058 126 N CA -2.170 50.667 53.050 -0.356 0.000 0.860 126 N CB 1.843 40.276 38.487 -0.091 0.000 1.249 126 N HN 0.240 nan 8.380 nan 0.000 0.525 127 P HA -0.041 nan 4.420 nan 0.000 0.236 127 P C 1.493 178.772 177.300 -0.035 0.000 1.172 127 P CA 0.352 63.457 63.100 0.009 0.000 0.759 127 P CB 0.423 32.110 31.700 -0.021 0.000 0.843 128 L N -0.715 120.434 121.223 -0.123 0.000 2.265 128 L HA -0.109 4.222 4.340 -0.016 0.000 0.215 128 L C 0.350 176.956 176.870 -0.440 0.000 1.117 128 L CA 1.369 56.000 54.840 -0.349 0.000 0.782 128 L CB -0.324 41.477 42.059 -0.430 0.000 0.914 128 L HN 0.187 nan 8.230 nan 0.000 0.441 129 H N -0.474 118.662 119.070 0.111 0.000 2.439 129 H HA 0.226 4.772 4.556 -0.016 0.000 0.239 129 H C -1.799 173.621 175.328 0.152 0.000 1.432 129 H CA -1.849 54.284 56.048 0.141 0.000 1.373 129 H CB 0.729 30.636 29.762 0.240 0.000 1.463 129 H HN 0.166 nan 8.280 nan 0.000 0.530 130 P HA -0.164 nan 4.420 nan 0.000 0.219 130 P C 1.450 178.779 177.300 0.049 0.000 1.146 130 P CA 1.093 64.254 63.100 0.101 0.000 0.808 130 P CB 0.366 32.110 31.700 0.073 0.000 0.779 131 D N -0.318 120.102 120.400 0.033 0.000 2.219 131 D HA -0.117 4.513 4.640 -0.016 0.000 0.205 131 D C 1.800 178.012 176.300 -0.147 0.000 0.970 131 D CA 0.976 54.952 54.000 -0.040 0.000 0.851 131 D CB -0.810 39.975 40.800 -0.025 0.000 0.943 131 D HN 0.239 nan 8.370 nan 0.000 0.488 132 L N -1.526 119.562 121.223 -0.226 0.000 2.298 132 L HA 0.098 4.428 4.340 -0.016 0.000 0.209 132 L C 0.892 177.294 176.870 -0.779 0.000 1.084 132 L CA 0.236 54.686 54.840 -0.649 0.000 0.816 132 L CB 0.122 41.488 42.059 -1.156 0.000 0.967 132 L HN 0.040 nan 8.230 nan 0.000 0.460 133 W N 0.261 121.531 121.300 -0.050 0.000 1.950 133 W HA 0.304 4.955 4.660 -0.016 0.000 0.289 133 W C -2.050 174.379 176.519 -0.150 0.000 0.883 133 W CA -1.535 55.751 57.345 -0.098 0.000 2.031 133 W CB 0.042 29.453 29.460 -0.082 0.000 2.266 133 W HN -0.032 nan 8.180 nan 0.000 0.400 134 P HA -0.222 nan 4.420 nan 0.000 0.219 134 P C 1.976 179.134 177.300 -0.237 0.000 1.146 134 P CA 2.171 65.209 63.100 -0.105 0.000 0.808 134 P CB 0.101 31.736 31.700 -0.109 0.000 0.779 135 S N -1.030 114.492 115.700 -0.296 0.000 2.365 135 S HA -0.207 4.254 4.470 -0.016 0.000 0.225 135 S C 1.889 175.789 174.600 -1.166 0.000 1.039 135 S CA 2.271 60.048 58.200 -0.705 0.000 1.033 135 S CB -2.137 60.754 63.200 -0.516 0.000 0.887 135 S HN 0.148 nan 8.310 nan 0.000 0.447 136 T N 2.477 116.675 114.554 -0.593 0.000 2.904 136 T HA 0.219 4.559 4.350 -0.016 0.000 0.267 136 T C 2.210 176.761 174.700 -0.248 0.000 1.059 136 T CA 1.097 62.964 62.100 -0.389 0.000 1.137 136 T CB -0.714 68.091 68.868 -0.105 0.000 0.879 136 T HN 0.624 nan 8.240 nan 0.000 0.467 137 A N 1.971 124.678 122.820 -0.189 0.000 1.933 137 A HA -0.096 4.215 4.320 -0.016 0.000 0.218 137 A C 2.245 179.754 177.584 -0.125 0.000 1.175 137 A CA 1.787 53.764 52.037 -0.100 0.000 0.628 137 A CB -0.514 18.452 19.000 -0.057 0.000 0.814 137 A HN 0.509 nan 8.150 nan 0.000 0.444 138 K N -0.764 119.481 120.400 -0.259 0.000 2.057 138 K HA -0.117 4.193 4.320 -0.016 0.000 0.206 138 K C 1.760 178.283 176.600 -0.128 0.000 1.050 138 K CA 1.544 57.706 56.287 -0.208 0.000 0.935 138 K CB -0.408 31.910 32.500 -0.302 0.000 0.715 138 K HN 0.517 nan 8.250 nan 0.000 0.439 139 F N 1.539 121.275 119.950 -0.357 0.000 2.134 139 F HA -0.166 4.351 4.527 -0.016 0.000 0.299 139 F C 2.327 178.094 175.800 -0.056 0.000 1.097 139 F CA 0.994 58.700 58.000 -0.492 0.000 1.264 139 F CB -0.096 38.595 39.000 -0.514 0.000 1.001 139 F HN 0.175 nan 8.300 nan 0.000 0.479 140 E N 0.717 121.005 120.200 0.147 0.000 2.072 140 E HA -0.175 4.165 4.350 -0.016 0.000 0.191 140 E C 2.413 179.102 176.600 0.148 0.000 0.985 140 E CA 0.874 57.362 56.400 0.146 0.000 0.801 140 E CB -0.324 29.432 29.700 0.093 0.000 0.750 140 E HN 0.368 nan 8.360 nan 0.000 0.452 141 A N 1.707 124.593 122.820 0.111 0.000 1.917 141 A HA -0.290 4.021 4.320 -0.016 0.000 0.219 141 A C 1.959 179.643 177.584 0.167 0.000 1.182 141 A CA 1.832 53.937 52.037 0.113 0.000 0.633 141 A CB -0.476 18.568 19.000 0.075 0.000 0.819 141 A HN 0.195 nan 8.150 nan 0.000 0.448 142 E N -0.694 119.649 120.200 0.239 0.000 2.112 142 E HA -0.053 4.288 4.350 -0.016 0.000 0.190 142 E C 1.993 178.800 176.600 0.344 0.000 0.979 142 E CA 0.891 57.489 56.400 0.331 0.000 0.814 142 E CB -0.204 29.809 29.700 0.522 0.000 0.762 142 E HN 0.381 nan 8.360 nan 0.000 0.460 143 V N 1.083 121.225 119.914 0.381 0.000 2.287 143 V HA -0.258 3.852 4.120 -0.016 0.000 0.248 143 V C 2.333 178.570 176.094 0.237 0.000 1.053 143 V CA 1.427 63.918 62.300 0.318 0.000 1.027 143 V CB -0.380 31.621 31.823 0.296 0.000 0.646 143 V HN 0.138 nan 8.190 nan 0.000 0.447 144 V N 0.092 120.123 119.914 0.194 0.000 2.295 144 V HA -0.269 3.841 4.120 -0.016 0.000 0.246 144 V C 2.691 178.864 176.094 0.132 0.000 1.049 144 V CA 2.096 64.485 62.300 0.148 0.000 1.024 144 V CB -1.136 30.762 31.823 0.125 0.000 0.648 144 V HN 0.571 nan 8.190 nan 0.000 0.447 145 A N -0.472 122.431 122.820 0.138 0.000 1.883 145 A HA -0.262 4.048 4.320 -0.016 0.000 0.217 145 A C 2.248 179.915 177.584 0.138 0.000 1.186 145 A CA 2.400 54.507 52.037 0.117 0.000 0.624 145 A CB -0.507 18.560 19.000 0.113 0.000 0.822 145 A HN 0.499 nan 8.150 nan 0.000 0.444 146 M N -0.859 118.843 119.600 0.169 0.000 2.117 146 M HA -0.126 4.344 4.480 -0.016 0.000 0.262 146 M C 2.247 178.649 176.300 0.171 0.000 1.065 146 M CA 1.968 57.382 55.300 0.189 0.000 1.114 146 M CB -0.850 31.877 32.600 0.212 0.000 1.361 146 M HN 0.454 nan 8.290 nan 0.000 0.408 147 T N 0.979 115.620 114.554 0.145 0.000 2.708 147 T HA -0.091 4.249 4.350 -0.016 0.000 0.266 147 T C 1.969 176.671 174.700 0.003 0.000 1.037 147 T CA 1.550 63.676 62.100 0.042 0.000 1.146 147 T CB -0.401 68.533 68.868 0.110 0.000 0.865 147 T HN 0.492 nan 8.240 nan 0.000 0.435 148 A N 1.672 124.526 122.820 0.056 0.000 1.883 148 A HA -0.242 4.068 4.320 -0.016 0.000 0.217 148 A C 2.177 179.773 177.584 0.019 0.000 1.186 148 A CA 2.005 54.062 52.037 0.034 0.000 0.624 148 A CB -1.104 17.896 19.000 -0.000 0.000 0.822 148 A HN 0.714 nan 8.150 nan 0.000 0.444 149 H N -0.770 118.286 119.070 -0.023 0.000 2.352 149 H HA -0.131 4.416 4.556 -0.015 0.000 0.299 149 H C 2.015 177.304 175.328 -0.065 0.000 1.097 149 H CA 1.973 58.004 56.048 -0.030 0.000 1.311 149 H CB -0.263 29.502 29.762 0.005 0.000 1.377 149 H HN 0.513 nan 8.280 nan 0.000 0.504 150 M N 0.618 120.124 119.600 -0.156 0.000 2.213 150 M HA -0.108 4.362 4.480 -0.016 0.000 0.263 150 M C 0.908 176.974 176.300 -0.390 0.000 1.062 150 M CA 1.365 56.479 55.300 -0.309 0.000 1.105 150 M CB 0.094 32.536 32.600 -0.264 0.000 1.385 150 M HN 0.204 nan 8.290 nan 0.000 0.417 151 L N 0.244 121.302 121.223 -0.275 0.000 2.912 151 L HA 0.301 4.631 4.340 -0.016 0.000 0.240 151 L C 0.952 177.708 176.870 -0.189 0.000 1.262 151 L CA 0.125 54.797 54.840 -0.281 0.000 1.058 151 L CB -0.332 41.611 42.059 -0.193 0.000 1.383 151 L HN 0.633 nan 8.230 nan 0.000 0.512 152 G N -0.309 108.353 108.800 -0.230 0.000 2.148 152 G HA2 -0.298 3.652 3.960 -0.016 0.000 0.254 152 G HA3 -0.298 3.652 3.960 -0.016 0.000 0.254 152 G C 0.999 175.870 174.900 -0.048 0.000 0.981 152 G CA 0.229 45.233 45.100 -0.161 0.000 0.670 152 G HN 0.532 nan 8.290 nan 0.000 0.528 153 G N 0.346 109.115 108.800 -0.052 0.000 2.469 153 G HA2 -0.158 3.792 3.960 -0.016 0.000 0.220 153 G HA3 -0.158 3.792 3.960 -0.016 0.000 0.220 153 G C 1.216 176.059 174.900 -0.095 0.000 1.136 153 G CA 1.639 46.663 45.100 -0.127 0.000 0.759 153 G HN 0.481 nan 8.290 nan 0.000 0.562 154 D N 0.739 121.115 120.400 -0.040 0.000 2.218 154 D HA 0.009 4.639 4.640 -0.016 0.000 0.204 154 D C 2.677 178.960 176.300 -0.028 0.000 0.976 154 D CA 0.998 54.994 54.000 -0.007 0.000 0.853 154 D CB -0.287 40.542 40.800 0.049 0.000 0.939 154 D HN 0.342 nan 8.370 nan 0.000 0.481 155 A N 0.507 123.303 122.820 -0.040 0.000 2.067 155 A HA 0.082 4.392 4.320 -0.016 0.000 0.219 155 A C 2.173 179.741 177.584 -0.027 0.000 1.158 155 A CA 1.459 53.478 52.037 -0.031 0.000 0.661 155 A CB -0.319 18.661 19.000 -0.034 0.000 0.801 155 A HN 0.207 nan 8.150 nan 0.000 0.452 156 A N -1.759 121.033 122.820 -0.047 0.000 2.206 156 A HA 0.395 4.705 4.320 -0.016 0.000 0.211 156 A C 1.753 179.301 177.584 -0.060 0.000 1.158 156 A CA 1.284 53.283 52.037 -0.063 0.000 0.761 156 A CB -0.731 18.175 19.000 -0.156 0.000 0.801 156 A HN 1.807 nan 8.150 nan 0.000 0.473 157 G N -2.823 105.947 108.800 -0.050 0.000 2.144 157 G HA2 0.223 4.173 3.960 -0.016 0.000 0.218 157 G HA3 0.223 4.173 3.960 -0.016 0.000 0.218 157 G C 1.330 176.205 174.900 -0.042 0.000 0.988 157 G CA 0.552 45.630 45.100 -0.037 0.000 0.659 157 G HN 2.049 nan 8.290 nan 0.000 0.522 158 G N -1.200 107.565 108.800 -0.058 0.000 2.136 158 G HA2 -0.001 3.949 3.960 -0.016 0.000 0.242 158 G HA3 -0.001 3.949 3.960 -0.016 0.000 0.242 158 G C 1.216 176.073 174.900 -0.072 0.000 0.989 158 G CA 1.709 46.777 45.100 -0.054 0.000 0.682 158 G HN 2.212 nan 8.290 nan 0.000 0.522 159 T N -2.365 112.127 114.554 -0.103 0.000 3.081 159 T HA 0.467 4.807 4.350 -0.016 0.000 0.250 159 T C 1.110 175.711 174.700 -0.165 0.000 1.100 159 T CA 0.473 62.506 62.100 -0.112 0.000 1.038 159 T CB 0.679 69.486 68.868 -0.102 0.000 0.962 159 T HN 0.641 nan 8.240 nan 0.000 0.516 160 V N 3.159 122.926 119.914 -0.244 0.000 2.599 160 V HA 0.330 4.440 4.120 -0.016 0.000 0.300 160 V C 1.015 176.994 176.094 -0.192 0.000 1.034 160 V CA -0.661 61.417 62.300 -0.370 0.000 1.115 160 V CB -0.729 30.715 31.823 -0.633 0.000 0.934 160 V HN 0.889 nan 8.190 nan 0.000 0.485 161 C N 2.580 121.803 119.300 -0.129 0.000 3.335 161 C HA 1.103 5.553 4.460 -0.016 0.000 0.356 161 C C 0.217 175.247 174.990 0.068 0.000 1.570 161 C CA -0.093 58.917 59.018 -0.014 0.000 1.271 161 C CB 1.158 28.897 27.740 -0.003 0.000 1.873 161 C HN 1.366 nan 8.230 nan 0.000 0.439 162 G N -0.226 108.650 108.800 0.126 0.000 2.333 162 G HA2 0.696 4.647 3.960 -0.016 0.000 0.288 162 G HA3 0.696 4.647 3.960 -0.016 0.000 0.288 162 G C -0.957 174.046 174.900 0.171 0.000 1.286 162 G CA 0.480 45.687 45.100 0.178 0.000 0.865 162 G HN 2.098 nan 8.290 nan 0.000 0.506 163 T N -2.940 111.704 114.554 0.151 0.000 2.864 163 T HA 0.708 5.048 4.350 -0.016 0.000 0.299 163 T C -0.644 174.112 174.700 0.093 0.000 1.166 163 T CA -0.593 61.588 62.100 0.134 0.000 1.007 163 T CB 1.652 70.615 68.868 0.159 0.000 1.219 163 T HN 1.084 nan 8.240 nan 0.000 0.506 164 V N 2.538 122.503 119.914 0.085 0.000 2.649 164 V HA 0.633 4.743 4.120 -0.016 0.000 0.292 164 V C 1.084 177.199 176.094 0.036 0.000 1.055 164 V CA 0.038 62.376 62.300 0.064 0.000 1.023 164 V CB 1.171 33.040 31.823 0.076 0.000 0.992 164 V HN 1.321 nan 8.190 nan 0.000 0.480 165 T N -0.233 114.325 114.554 0.006 0.000 2.773 165 T HA 0.337 4.678 4.350 -0.016 0.000 0.278 165 T C 0.887 175.578 174.700 -0.016 0.000 1.011 165 T CA 0.102 62.196 62.100 -0.010 0.000 1.014 165 T CB 1.569 70.415 68.868 -0.036 0.000 1.293 165 T HN 0.649 nan 8.240 nan 0.000 0.554 166 S N -1.190 114.514 115.700 0.007 0.000 2.558 166 S HA 0.537 4.998 4.470 -0.016 0.000 0.217 166 S C 1.028 175.620 174.600 -0.012 0.000 0.975 166 S CA 0.175 58.390 58.200 0.025 0.000 0.912 166 S CB -0.715 62.534 63.200 0.081 0.000 0.776 166 S HN 1.679 nan 8.310 nan 0.000 0.526 167 G N -0.901 107.847 108.800 -0.086 0.000 2.321 167 G HA2 0.429 4.379 3.960 -0.016 0.000 0.298 167 G HA3 0.429 4.379 3.960 -0.016 0.000 0.298 167 G C 0.392 175.237 174.900 -0.090 0.000 1.385 167 G CA -0.235 44.779 45.100 -0.143 0.000 0.856 167 G HN 0.326 nan 8.290 nan 0.000 0.584 168 G N -0.783 107.982 108.800 -0.059 0.000 2.418 168 G HA2 -0.000 3.950 3.960 -0.016 0.000 0.217 168 G HA3 -0.000 3.950 3.960 -0.016 0.000 0.217 168 G C 1.741 176.590 174.900 -0.085 0.000 1.158 168 G CA 2.534 47.595 45.100 -0.064 0.000 0.771 168 G HN 0.899 nan 8.290 nan 0.000 0.545 169 T N 0.285 114.804 114.554 -0.059 0.000 2.684 169 T HA -0.126 4.214 4.350 -0.016 0.000 0.267 169 T C 2.126 176.847 174.700 0.037 0.000 1.036 169 T CA 1.603 63.680 62.100 -0.038 0.000 1.148 169 T CB -0.190 68.699 68.868 0.036 0.000 0.863 169 T HN 0.561 nan 8.240 nan 0.000 0.436 170 E N 0.555 120.806 120.200 0.085 0.000 2.110 170 E HA -0.126 4.214 4.350 -0.016 0.000 0.193 170 E C 2.321 178.919 176.600 -0.004 0.000 0.988 170 E CA 1.196 57.675 56.400 0.133 0.000 0.804 170 E CB -0.065 29.714 29.700 0.131 0.000 0.745 170 E HN 0.351 nan 8.360 nan 0.000 0.458 171 S N 0.825 116.500 115.700 -0.042 0.000 2.370 171 S HA -0.162 4.298 4.470 -0.016 0.000 0.226 171 S C 1.958 176.493 174.600 -0.109 0.000 1.033 171 S CA 1.127 59.285 58.200 -0.069 0.000 1.011 171 S CB -0.257 62.920 63.200 -0.038 0.000 0.852 171 S HN 0.283 nan 8.310 nan 0.000 0.457 172 L N 1.097 122.237 121.223 -0.139 0.000 2.017 172 L HA -0.095 4.235 4.340 -0.016 0.000 0.208 172 L C 2.316 179.102 176.870 -0.140 0.000 1.073 172 L CA 1.038 55.708 54.840 -0.282 0.000 0.745 172 L CB -0.710 41.067 42.059 -0.471 0.000 0.894 172 L HN 0.293 nan 8.230 nan 0.000 0.432 173 L N -0.427 120.830 121.223 0.057 0.000 2.012 173 L HA -0.262 4.069 4.340 -0.016 0.000 0.210 173 L C 2.602 179.639 176.870 0.278 0.000 1.073 173 L CA 1.398 56.469 54.840 0.385 0.000 0.748 173 L CB -0.637 41.863 42.059 0.735 0.000 0.891 173 L HN 0.290 nan 8.230 nan 0.000 0.431 174 L N -0.203 121.031 121.223 0.018 0.000 2.042 174 L HA -0.216 4.114 4.340 -0.016 0.000 0.210 174 L C 2.911 179.759 176.870 -0.037 0.000 1.076 174 L CA 1.307 56.060 54.840 -0.146 0.000 0.749 174 L CB -0.690 41.223 42.059 -0.244 0.000 0.893 174 L HN 0.253 nan 8.230 nan 0.000 0.432 175 A N -0.549 122.246 122.820 -0.041 0.000 1.902 175 A HA -0.213 4.098 4.320 -0.016 0.000 0.217 175 A C 2.327 179.967 177.584 0.094 0.000 1.181 175 A CA 1.554 53.583 52.037 -0.014 0.000 0.623 175 A CB -0.368 18.473 19.000 -0.266 0.000 0.818 175 A HN 0.271 nan 8.150 nan 0.000 0.443 176 M N -0.421 119.245 119.600 0.111 0.000 2.086 176 M HA -0.135 4.335 4.480 -0.016 0.000 0.261 176 M C 2.187 178.549 176.300 0.104 0.000 1.067 176 M CA 1.984 57.421 55.300 0.228 0.000 1.116 176 M CB -1.083 31.688 32.600 0.286 0.000 1.348 176 M HN 0.549 nan 8.290 nan 0.000 0.407 177 K N -0.212 120.079 120.400 -0.181 0.000 2.063 177 K HA -0.144 4.166 4.320 -0.016 0.000 0.208 177 K C 1.849 178.371 176.600 -0.130 0.000 1.048 177 K CA 1.840 57.882 56.287 -0.408 0.000 0.928 177 K CB 0.009 32.038 32.500 -0.786 0.000 0.713 177 K HN 0.246 nan 8.250 nan 0.000 0.442 178 T N 0.257 114.746 114.554 -0.108 0.000 2.684 178 T HA -0.165 4.175 4.350 -0.016 0.000 0.267 178 T C 1.583 176.203 174.700 -0.133 0.000 1.036 178 T CA 1.699 63.711 62.100 -0.148 0.000 1.148 178 T CB -0.436 68.268 68.868 -0.272 0.000 0.863 178 T HN 0.325 nan 8.240 nan 0.000 0.436 179 Y N 1.012 121.368 120.300 0.093 0.000 2.224 179 Y HA -0.066 4.475 4.550 -0.015 0.000 0.289 179 Y C 2.780 178.808 175.900 0.214 0.000 1.146 179 Y CA 0.992 59.213 58.100 0.202 0.000 1.182 179 Y CB -0.188 38.383 38.460 0.185 0.000 0.983 179 Y HN 0.031 nan 8.280 nan 0.000 0.524 180 R N 0.703 121.348 120.500 0.240 0.000 2.080 180 R HA -0.198 4.133 4.340 -0.016 0.000 0.236 180 R C 1.453 177.794 176.300 0.068 0.000 1.137 180 R CA 2.329 58.518 56.100 0.148 0.000 0.943 180 R CB -0.310 30.062 30.300 0.120 0.000 0.846 180 R HN 0.266 nan 8.270 nan 0.000 0.431 181 D N -0.601 119.819 120.400 0.033 0.000 2.117 181 D HA -0.182 4.448 4.640 -0.016 0.000 0.198 181 D C 1.421 177.588 176.300 -0.221 0.000 0.982 181 D CA 1.098 55.098 54.000 0.001 0.000 0.828 181 D CB -0.579 40.291 40.800 0.117 0.000 0.967 181 D HN 0.414 nan 8.370 nan 0.000 0.464 182 W N 2.184 123.091 121.300 -0.655 0.000 2.335 182 W HA -0.171 4.479 4.660 -0.017 0.000 0.311 182 W C 2.278 178.549 176.519 -0.414 0.000 1.213 182 W CA 2.449 59.181 57.345 -1.020 0.000 1.274 182 W CB -0.386 28.623 29.460 -0.751 0.000 1.148 182 W HN -0.046 nan 8.180 nan 0.000 0.498 183 A N 0.715 123.301 122.820 -0.390 0.000 1.930 183 A HA -0.141 4.169 4.320 -0.016 0.000 0.217 183 A C 2.141 179.509 177.584 -0.359 0.000 1.175 183 A CA 1.727 53.429 52.037 -0.559 0.000 0.627 183 A CB -0.938 17.960 19.000 -0.171 0.000 0.815 183 A HN 0.467 nan 8.150 nan 0.000 0.443 184 R N -0.289 120.091 120.500 -0.200 0.000 2.066 184 R HA -0.069 4.261 4.340 -0.016 0.000 0.232 184 R C 2.248 178.468 176.300 -0.133 0.000 1.131 184 R CA 1.489 57.518 56.100 -0.118 0.000 0.955 184 R CB -0.400 29.878 30.300 -0.036 0.000 0.851 184 R HN 0.397 nan 8.270 nan 0.000 0.432 185 A N -0.150 122.580 122.820 -0.150 0.000 1.930 185 A HA -0.123 4.188 4.320 -0.016 0.000 0.217 185 A C 2.097 179.602 177.584 -0.131 0.000 1.175 185 A CA 1.917 53.916 52.037 -0.064 0.000 0.627 185 A CB -0.524 18.547 19.000 0.117 0.000 0.815 185 A HN 0.637 nan 8.150 nan 0.000 0.443 186 T N -4.485 109.874 114.554 -0.325 0.000 2.990 186 T HA 0.263 4.603 4.350 -0.016 0.000 0.250 186 T C 1.193 175.701 174.700 -0.319 0.000 1.041 186 T CA 0.620 62.531 62.100 -0.315 0.000 1.010 186 T CB 0.093 68.705 68.868 -0.425 0.000 1.003 186 T HN 0.415 nan 8.240 nan 0.000 0.499 187 K N 0.480 120.659 120.400 -0.368 0.000 2.438 187 K HA 0.459 4.769 4.320 -0.016 0.000 0.206 187 K C 1.212 177.715 176.600 -0.162 0.000 1.081 187 K CA 0.133 56.260 56.287 -0.265 0.000 1.053 187 K CB 0.943 33.240 32.500 -0.338 0.000 0.908 187 K HN 0.306 nan 8.250 nan 0.000 0.556 188 G N 2.333 111.047 108.800 -0.143 0.000 2.179 188 G HA2 -0.278 3.673 3.960 -0.016 0.000 0.257 188 G HA3 -0.278 3.673 3.960 -0.016 0.000 0.257 188 G C 0.053 174.912 174.900 -0.069 0.000 1.010 188 G CA 0.072 45.121 45.100 -0.084 0.000 0.736 188 G HN 0.281 nan 8.290 nan 0.000 0.513 189 I N 1.406 121.922 120.570 -0.089 0.000 2.352 189 I HA 0.309 4.469 4.170 -0.016 0.000 0.290 189 I C 1.639 177.740 176.117 -0.026 0.000 1.036 189 I CA 0.521 61.789 61.300 -0.053 0.000 1.336 189 I CB 1.276 39.241 38.000 -0.059 0.000 1.407 189 I HN 0.251 nan 8.210 nan 0.000 0.497 190 T N 1.284 115.836 114.554 -0.004 0.000 3.003 190 T HA 0.324 4.664 4.350 -0.016 0.000 0.261 190 T C 0.601 175.319 174.700 0.029 0.000 1.003 190 T CA -0.020 62.088 62.100 0.014 0.000 0.917 190 T CB 0.497 69.373 68.868 0.013 0.000 1.084 190 T HN 0.554 nan 8.240 nan 0.000 0.522 191 A N 3.348 126.184 122.820 0.027 0.000 3.165 191 A HA 0.631 4.941 4.320 -0.016 0.000 0.331 191 A C -2.752 174.858 177.584 0.043 0.000 1.034 191 A CA -1.587 50.472 52.037 0.037 0.000 0.906 191 A CB 0.338 19.356 19.000 0.029 0.000 1.054 191 A HN 0.303 nan 8.150 nan 0.000 0.484 192 P HA 0.243 nan 4.420 nan 0.000 0.269 192 P C -0.444 176.901 177.300 0.074 0.000 1.215 192 P CA 0.463 63.605 63.100 0.070 0.000 0.780 192 P CB 1.019 32.778 31.700 0.099 0.000 0.898 193 E N 0.068 120.308 120.200 0.067 0.000 2.369 193 E HA 0.714 5.054 4.350 -0.016 0.000 0.270 193 E C -1.124 175.510 176.600 0.057 0.000 0.909 193 E CA -1.162 55.272 56.400 0.057 0.000 0.775 193 E CB 2.476 32.194 29.700 0.030 0.000 1.270 193 E HN 0.468 nan 8.360 nan 0.000 0.445 194 A N 1.274 124.124 122.820 0.049 0.000 2.422 194 A HA 0.586 4.897 4.320 -0.016 0.000 0.302 194 A C -1.164 176.409 177.584 -0.018 0.000 1.041 194 A CA -0.617 51.438 52.037 0.029 0.000 0.708 194 A CB 1.403 20.455 19.000 0.086 0.000 1.257 194 A HN 0.282 nan 8.150 nan 0.000 0.414 195 V N 3.062 122.939 119.914 -0.060 0.000 2.357 195 V HA 0.628 4.738 4.120 -0.016 0.000 0.284 195 V C 0.002 176.012 176.094 -0.140 0.000 1.018 195 V CA -0.296 61.952 62.300 -0.087 0.000 0.841 195 V CB 0.978 32.748 31.823 -0.089 0.000 0.991 195 V HN 1.263 nan 8.190 nan 0.000 0.437 196 V N 3.908 123.720 119.914 -0.170 0.000 3.078 196 V HA 0.815 4.925 4.120 -0.016 0.000 0.311 196 V C -2.999 172.995 176.094 -0.167 0.000 1.138 196 V CA -2.756 59.392 62.300 -0.254 0.000 1.007 196 V CB 2.598 34.100 31.823 -0.536 0.000 1.045 196 V HN 0.603 nan 8.190 nan 0.000 0.432 197 P HA 0.307 nan 4.420 nan 0.000 0.274 197 P C 1.152 178.418 177.300 -0.056 0.000 1.237 197 P CA 0.138 63.192 63.100 -0.077 0.000 0.793 197 P CB 0.913 32.582 31.700 -0.051 0.000 0.977 198 V N -0.624 119.279 119.914 -0.018 0.000 2.720 198 V HA -0.210 3.901 4.120 -0.016 0.000 0.256 198 V C 1.679 177.785 176.094 0.019 0.000 1.082 198 V CA 2.250 64.554 62.300 0.006 0.000 1.101 198 V CB -2.101 29.740 31.823 0.029 0.000 0.693 198 V HN 0.604 nan 8.190 nan 0.000 0.479 199 S N 1.072 116.783 115.700 0.019 0.000 2.489 199 S HA 0.364 4.824 4.470 -0.016 0.000 0.228 199 S C 1.253 175.867 174.600 0.024 0.000 0.995 199 S CA 0.297 58.503 58.200 0.010 0.000 0.934 199 S CB -0.566 62.649 63.200 0.025 0.000 0.771 199 S HN 1.136 nan 8.310 nan 0.000 0.522 200 A N 2.738 125.570 122.820 0.020 0.000 2.483 200 A HA 0.174 4.484 4.320 -0.016 0.000 0.238 200 A C 0.504 178.256 177.584 0.280 0.000 1.070 200 A CA -0.217 51.877 52.037 0.095 0.000 0.770 200 A CB -0.357 18.513 19.000 -0.218 0.000 1.008 200 A HN 0.588 nan 8.150 nan 0.000 0.497 201 H N 1.216 120.528 119.070 0.402 0.000 3.016 201 H HA 0.078 4.624 4.556 -0.017 0.000 0.345 201 H C 1.538 177.030 175.328 0.273 0.000 1.066 201 H CA 0.782 56.996 56.048 0.277 0.000 1.390 201 H CB 0.799 30.676 29.762 0.192 0.000 1.344 201 H HN 0.727 nan 8.280 nan 0.000 0.605 202 A N 4.577 127.265 122.820 -0.220 0.000 2.024 202 A HA -0.170 4.140 4.320 -0.016 0.000 0.220 202 A C 2.452 180.112 177.584 0.127 0.000 1.164 202 A CA 1.568 53.582 52.037 -0.040 0.000 0.643 202 A CB -0.805 18.103 19.000 -0.154 0.000 0.806 202 A HN 0.811 nan 8.150 nan 0.000 0.451 203 A N -1.241 121.781 122.820 0.336 0.000 2.076 203 A HA -0.034 4.277 4.320 -0.016 0.000 0.220 203 A C 1.822 179.384 177.584 -0.037 0.000 1.160 203 A CA 1.324 53.429 52.037 0.113 0.000 0.653 203 A CB -0.785 18.241 19.000 0.043 0.000 0.801 203 A HN 0.517 nan 8.150 nan 0.000 0.455 204 F N 0.188 120.202 119.950 0.106 0.000 2.186 204 F HA -0.152 4.366 4.527 -0.015 0.000 0.299 204 F C 2.192 178.006 175.800 0.024 0.000 1.090 204 F CA 1.575 59.618 58.000 0.072 0.000 1.307 204 F CB -0.105 38.943 39.000 0.081 0.000 1.019 204 F HN 0.252 nan 8.300 nan 0.000 0.489 205 D N 0.035 120.537 120.400 0.169 0.000 2.178 205 D HA -0.155 4.475 4.640 -0.016 0.000 0.202 205 D C 2.169 178.431 176.300 -0.064 0.000 0.974 205 D CA 0.863 54.899 54.000 0.061 0.000 0.841 205 D CB -0.156 40.673 40.800 0.049 0.000 0.953 205 D HN 0.275 nan 8.370 nan 0.000 0.478 206 K N 0.952 121.255 120.400 -0.161 0.000 2.002 206 K HA -0.132 4.178 4.320 -0.016 0.000 0.209 206 K C 2.140 178.320 176.600 -0.700 0.000 1.048 206 K CA 1.228 57.218 56.287 -0.495 0.000 0.930 206 K CB -0.031 32.170 32.500 -0.498 0.000 0.714 206 K HN -0.052 nan 8.250 nan 0.000 0.438 207 A N 1.120 123.733 122.820 -0.346 0.000 1.892 207 A HA -0.205 4.105 4.320 -0.016 0.000 0.218 207 A C 2.321 179.914 177.584 0.015 0.000 1.188 207 A CA 2.227 54.210 52.037 -0.090 0.000 0.631 207 A CB -0.929 18.211 19.000 0.233 0.000 0.822 207 A HN 0.511 nan 8.150 nan 0.000 0.447 208 A N -0.787 122.067 122.820 0.057 0.000 1.883 208 A HA -0.238 4.073 4.320 -0.016 0.000 0.217 208 A C 2.136 179.751 177.584 0.052 0.000 1.186 208 A CA 1.823 53.922 52.037 0.103 0.000 0.624 208 A CB -0.636 18.422 19.000 0.098 0.000 0.822 208 A HN 0.669 nan 8.150 nan 0.000 0.444 209 Q N -1.730 118.060 119.800 -0.018 0.000 2.119 209 Q HA -0.140 4.190 4.340 -0.016 0.000 0.201 209 Q C 2.015 178.057 176.000 0.070 0.000 0.972 209 Q CA 1.473 57.291 55.803 0.024 0.000 0.847 209 Q CB -0.300 28.452 28.738 0.023 0.000 0.903 209 Q HN 0.763 nan 8.270 nan 0.000 0.433 210 Y N -0.330 119.782 120.300 -0.314 0.000 2.089 210 Y HA -0.153 4.388 4.550 -0.015 0.000 0.282 210 Y C 1.646 177.306 175.900 -0.401 0.000 1.139 210 Y CA 0.681 58.447 58.100 -0.557 0.000 1.123 210 Y CB -0.629 37.093 38.460 -1.230 0.000 0.980 210 Y HN 0.113 nan 8.280 nan 0.000 0.493 211 F N -0.812 119.278 119.950 0.234 0.000 2.693 211 F HA 0.377 4.894 4.527 -0.017 0.000 0.303 211 F C 1.580 177.455 175.800 0.124 0.000 1.097 211 F CA 0.216 58.314 58.000 0.164 0.000 1.330 211 F CB -0.065 39.044 39.000 0.182 0.000 1.067 211 F HN 0.118 nan 8.300 nan 0.000 0.565 212 G N 2.205 111.132 108.800 0.212 0.000 2.298 212 G HA2 -0.303 3.647 3.960 -0.016 0.000 0.287 212 G HA3 -0.303 3.647 3.960 -0.016 0.000 0.287 212 G C -0.295 174.700 174.900 0.158 0.000 1.075 212 G CA -0.216 44.975 45.100 0.152 0.000 0.960 212 G HN 0.397 nan 8.290 nan 0.000 0.502 213 I N -0.373 120.301 120.570 0.174 0.000 2.404 213 I HA 0.350 4.510 4.170 -0.016 0.000 0.293 213 I C 0.615 176.802 176.117 0.117 0.000 0.992 213 I CA -0.936 60.460 61.300 0.159 0.000 1.149 213 I CB 1.861 39.987 38.000 0.210 0.000 1.315 213 I HN 0.104 nan 8.210 nan 0.000 0.446 214 K N 6.511 126.965 120.400 0.090 0.000 2.310 214 K HA 0.270 4.580 4.320 -0.016 0.000 0.290 214 K C -1.013 175.625 176.600 0.064 0.000 1.077 214 K CA -0.571 55.756 56.287 0.066 0.000 0.922 214 K CB 0.640 33.168 32.500 0.048 0.000 1.057 214 K HN 0.415 nan 8.250 nan 0.000 0.479 215 L N 5.986 127.246 121.223 0.063 0.000 2.281 215 L HA 0.224 4.555 4.340 -0.016 0.000 0.285 215 L C -1.147 175.738 176.870 0.024 0.000 1.074 215 L CA -0.188 54.684 54.840 0.054 0.000 0.817 215 L CB 1.424 43.528 42.059 0.075 0.000 1.168 215 L HN 0.370 nan 8.230 nan 0.000 0.434 216 V N 6.426 126.341 119.914 0.003 0.000 2.334 216 V HA 0.486 4.596 4.120 -0.016 0.000 0.281 216 V C 0.253 176.328 176.094 -0.031 0.000 1.016 216 V CA -0.674 61.619 62.300 -0.012 0.000 0.832 216 V CB 1.052 32.865 31.823 -0.018 0.000 0.999 216 V HN 0.647 nan 8.190 nan 0.000 0.439 217 R N 2.892 123.378 120.500 -0.023 0.000 2.265 217 R HA 0.606 4.937 4.340 -0.016 0.000 0.319 217 R C 0.164 176.446 176.300 -0.030 0.000 1.006 217 R CA -0.317 55.763 56.100 -0.033 0.000 0.880 217 R CB 1.676 31.967 30.300 -0.015 0.000 1.077 217 R HN 0.842 nan 8.270 nan 0.000 0.454 218 T N 0.715 115.245 114.554 -0.040 0.000 2.940 218 T HA 0.528 4.868 4.350 -0.016 0.000 0.288 218 T C -2.510 172.173 174.700 -0.028 0.000 1.033 218 T CA -2.523 59.556 62.100 -0.035 0.000 1.033 218 T CB 2.046 70.888 68.868 -0.045 0.000 1.079 218 T HN 0.207 nan 8.240 nan 0.000 0.496 219 P HA 0.385 nan 4.420 nan 0.000 0.274 219 P C -0.591 176.689 177.300 -0.034 0.000 1.246 219 P CA -0.689 62.395 63.100 -0.028 0.000 0.795 219 P CB 0.448 32.128 31.700 -0.034 0.000 1.006 220 L N 0.933 122.129 121.223 -0.045 0.000 2.375 220 L HA 0.396 4.726 4.340 -0.016 0.000 0.268 220 L C 1.004 177.809 176.870 -0.110 0.000 1.058 220 L CA -0.892 53.912 54.840 -0.061 0.000 0.803 220 L CB 0.680 42.708 42.059 -0.051 0.000 1.212 220 L HN 0.434 nan 8.230 nan 0.000 0.451 221 D N 0.967 121.305 120.400 -0.103 0.000 2.425 221 D HA 0.151 4.781 4.640 -0.016 0.000 0.274 221 D C 0.902 177.075 176.300 -0.212 0.000 1.242 221 D CA -0.098 53.830 54.000 -0.120 0.000 1.060 221 D CB 0.569 41.326 40.800 -0.071 0.000 1.112 221 D HN 0.512 nan 8.370 nan 0.000 0.561 222 A N -0.865 121.852 122.820 -0.170 0.000 2.067 222 A HA -0.090 4.220 4.320 -0.016 0.000 0.219 222 A C 1.119 178.595 177.584 -0.180 0.000 1.158 222 A CA 1.151 53.066 52.037 -0.204 0.000 0.661 222 A CB -0.453 18.483 19.000 -0.107 0.000 0.801 222 A HN 0.489 nan 8.150 nan 0.000 0.452 223 D N -2.131 118.220 120.400 -0.081 0.000 2.342 223 D HA 0.223 4.853 4.640 -0.016 0.000 0.221 223 D C -0.532 175.875 176.300 0.178 0.000 1.101 223 D CA -0.089 53.948 54.000 0.060 0.000 0.837 223 D CB -0.289 40.534 40.800 0.037 0.000 0.938 223 D HN 0.467 nan 8.370 nan 0.000 0.508 224 Y N -0.376 119.907 120.300 -0.028 0.000 4.409 224 Y HA -0.339 4.192 4.550 -0.032 0.000 0.228 224 Y C 0.494 176.414 175.900 0.034 0.000 1.108 224 Y CA 0.472 58.577 58.100 0.008 0.000 1.955 224 Y CB -1.821 36.630 38.460 -0.016 0.000 1.615 224 Y HN 0.033 nan 8.280 nan 0.000 0.665 225 R N 0.584 121.135 120.500 0.084 0.000 2.598 225 R HA 0.767 5.098 4.340 -0.016 0.000 0.279 225 R C 0.441 176.750 176.300 0.014 0.000 0.984 225 R CA -0.342 55.789 56.100 0.051 0.000 0.999 225 R CB 1.048 31.366 30.300 0.030 0.000 1.114 225 R HN 0.194 nan 8.270 nan 0.000 0.493 226 A N 1.714 124.538 122.820 0.007 0.000 2.567 226 A HA -0.080 4.230 4.320 -0.016 0.000 0.240 226 A C 0.034 177.605 177.584 -0.022 0.000 1.053 226 A CA 0.100 52.130 52.037 -0.013 0.000 0.755 226 A CB -0.088 18.898 19.000 -0.024 0.000 0.978 226 A HN 0.669 nan 8.150 nan 0.000 0.507 227 D N 3.004 123.386 120.400 -0.030 0.000 2.374 227 D HA 0.215 4.845 4.640 -0.016 0.000 0.240 227 D C 1.019 177.302 176.300 -0.029 0.000 1.229 227 D CA -0.177 53.804 54.000 -0.032 0.000 0.895 227 D CB 0.700 41.477 40.800 -0.038 0.000 1.046 227 D HN 0.118 nan 8.370 nan 0.000 0.498 228 V N 4.407 124.307 119.914 -0.024 0.000 2.515 228 V HA -0.183 3.928 4.120 -0.016 0.000 0.250 228 V C 2.504 178.586 176.094 -0.020 0.000 1.058 228 V CA 1.738 64.025 62.300 -0.023 0.000 1.064 228 V CB -0.752 31.063 31.823 -0.015 0.000 0.675 228 V HN 0.673 nan 8.190 nan 0.000 0.461 229 A N 0.456 123.266 122.820 -0.016 0.000 1.908 229 A HA -0.172 4.138 4.320 -0.016 0.000 0.218 229 A C 2.433 180.005 177.584 -0.019 0.000 1.181 229 A CA 2.192 54.221 52.037 -0.012 0.000 0.627 229 A CB -0.768 18.225 19.000 -0.011 0.000 0.818 229 A HN 0.579 nan 8.150 nan 0.000 0.445 230 A N -0.804 122.001 122.820 -0.025 0.000 1.972 230 A HA -0.072 4.239 4.320 -0.016 0.000 0.219 230 A C 2.230 179.791 177.584 -0.038 0.000 1.169 230 A CA 1.706 53.725 52.037 -0.029 0.000 0.635 230 A CB -0.502 18.479 19.000 -0.031 0.000 0.810 230 A HN 0.558 nan 8.150 nan 0.000 0.446 231 M N -1.385 118.188 119.600 -0.045 0.000 2.156 231 M HA -0.097 4.374 4.480 -0.016 0.000 0.264 231 M C 2.395 178.647 176.300 -0.080 0.000 1.067 231 M CA 1.756 57.018 55.300 -0.063 0.000 1.131 231 M CB -0.338 32.222 32.600 -0.066 0.000 1.368 231 M HN 0.515 nan 8.290 nan 0.000 0.416 232 R N 0.733 121.197 120.500 -0.060 0.000 2.083 232 R HA -0.179 4.151 4.340 -0.016 0.000 0.237 232 R C 1.974 178.242 176.300 -0.053 0.000 1.137 232 R CA 1.567 57.631 56.100 -0.060 0.000 0.951 232 R CB -0.183 30.124 30.300 0.012 0.000 0.851 232 R HN 0.233 nan 8.270 nan 0.000 0.434 233 E N 0.122 120.305 120.200 -0.029 0.000 2.209 233 E HA -0.163 4.177 4.350 -0.016 0.000 0.196 233 E C 1.554 178.135 176.600 -0.032 0.000 0.993 233 E CA 1.353 57.741 56.400 -0.020 0.000 0.819 233 E CB -0.051 29.640 29.700 -0.015 0.000 0.745 233 E HN 0.518 nan 8.360 nan 0.000 0.477 234 A N 0.333 123.123 122.820 -0.049 0.000 2.178 234 A HA 0.088 4.399 4.320 -0.016 0.000 0.211 234 A C 1.255 178.802 177.584 -0.062 0.000 1.157 234 A CA -0.188 51.820 52.037 -0.048 0.000 0.780 234 A CB -0.052 18.919 19.000 -0.049 0.000 0.828 234 A HN 0.078 nan 8.150 nan 0.000 0.476 235 I N 1.873 122.382 120.570 -0.102 0.000 2.556 235 I HA 0.154 4.314 4.170 -0.016 0.000 0.284 235 I C 0.963 177.041 176.117 -0.064 0.000 1.114 235 I CA 0.243 61.463 61.300 -0.134 0.000 1.418 235 I CB 1.048 38.850 38.000 -0.329 0.000 1.394 235 I HN 0.373 nan 8.210 nan 0.000 0.552 236 T N 2.605 117.137 114.554 -0.036 0.000 2.858 236 T HA 0.442 4.782 4.350 -0.016 0.000 0.285 236 T C -2.201 172.508 174.700 0.014 0.000 1.052 236 T CA -1.739 60.361 62.100 -0.001 0.000 1.009 236 T CB 1.683 70.551 68.868 0.001 0.000 1.241 236 T HN 0.215 nan 8.240 nan 0.000 0.542 237 P HA 0.067 nan 4.420 nan 0.000 0.225 237 P C 0.833 178.142 177.300 0.014 0.000 1.148 237 P CA 0.668 63.783 63.100 0.024 0.000 0.779 237 P CB -0.024 31.687 31.700 0.017 0.000 0.780 238 N N -1.916 116.791 118.700 0.012 0.000 2.336 238 N HA 0.018 4.748 4.740 -0.016 0.000 0.189 238 N C 0.013 175.536 175.510 0.021 0.000 1.113 238 N CA 0.480 53.538 53.050 0.013 0.000 0.858 238 N CB -0.408 38.088 38.487 0.015 0.000 0.970 238 N HN 0.087 nan 8.380 nan 0.000 0.471 239 T N 0.545 115.108 114.554 0.016 0.000 2.870 239 T HA 0.119 4.460 4.350 -0.016 0.000 0.300 239 T C 1.731 176.460 174.700 0.048 0.000 0.989 239 T CA -0.170 61.940 62.100 0.016 0.000 1.139 239 T CB 1.487 70.340 68.868 -0.024 0.000 0.920 239 T HN 0.054 nan 8.240 nan 0.000 0.537 240 V N 1.712 121.672 119.914 0.076 0.000 3.635 240 V HA 0.559 4.670 4.120 -0.016 0.000 0.266 240 V C 0.423 176.576 176.094 0.098 0.000 1.316 240 V CA 0.029 62.426 62.300 0.163 0.000 1.060 240 V CB 0.231 32.191 31.823 0.228 0.000 0.820 240 V HN 0.566 nan 8.190 nan 0.000 0.447 241 V N 0.706 120.598 119.914 -0.037 0.000 3.077 241 V HA 0.722 4.832 4.120 -0.016 0.000 0.299 241 V C -1.192 174.820 176.094 -0.135 0.000 1.276 241 V CA 0.001 62.166 62.300 -0.224 0.000 0.993 241 V CB 2.353 33.894 31.823 -0.470 0.000 1.076 241 V HN 0.658 nan 8.190 nan 0.000 0.434 242 V N 2.738 122.562 119.914 -0.150 0.000 2.919 242 V HA 1.097 5.207 4.120 -0.016 0.000 0.316 242 V C -0.092 175.941 176.094 -0.101 0.000 1.077 242 V CA -0.125 62.104 62.300 -0.118 0.000 0.977 242 V CB 1.434 33.193 31.823 -0.107 0.000 1.039 242 V HN 1.857 nan 8.190 nan 0.000 0.441 243 A N 1.428 124.177 122.820 -0.118 0.000 2.469 243 A HA 1.046 5.356 4.320 -0.016 0.000 0.299 243 A C -0.079 177.450 177.584 -0.092 0.000 1.098 243 A CA -0.240 51.753 52.037 -0.073 0.000 0.737 243 A CB 1.796 20.733 19.000 -0.105 0.000 1.312 243 A HN 1.994 nan 8.150 nan 0.000 0.414 244 G N -0.251 108.526 108.800 -0.037 0.000 2.612 244 G HA2 0.577 4.527 3.960 -0.016 0.000 0.298 244 G HA3 0.577 4.527 3.960 -0.016 0.000 0.298 244 G C -0.854 174.057 174.900 0.017 0.000 1.336 244 G CA -0.351 44.732 45.100 -0.029 0.000 0.953 244 G HN 0.821 nan 8.290 nan 0.000 0.482 245 S N -0.721 114.994 115.700 0.025 0.000 2.509 245 S HA 0.721 5.181 4.470 -0.016 0.000 0.297 245 S C 0.075 174.680 174.600 0.010 0.000 1.118 245 S CA -0.249 57.982 58.200 0.053 0.000 1.074 245 S CB 1.803 65.048 63.200 0.075 0.000 1.038 245 S HN 1.402 nan 8.310 nan 0.000 0.498 246 A N 3.809 126.628 122.820 -0.001 0.000 3.266 246 A HA 0.601 4.911 4.320 -0.016 0.000 0.310 246 A C -2.918 174.610 177.584 -0.093 0.000 1.066 246 A CA -1.208 50.781 52.037 -0.080 0.000 0.839 246 A CB 0.434 19.384 19.000 -0.083 0.000 1.192 246 A HN 0.508 nan 8.150 nan 0.000 0.496 247 P HA 0.542 nan 4.420 nan 0.000 0.288 247 P C 0.637 177.906 177.300 -0.053 0.000 1.297 247 P CA -0.169 62.867 63.100 -0.108 0.000 0.864 247 P CB 1.249 32.801 31.700 -0.246 0.000 1.237 251 H N -0.545 118.509 119.070 -0.026 0.000 2.923 251 H HA 0.496 5.050 4.556 -0.004 0.000 0.268 251 H C 0.996 176.199 175.328 -0.208 0.000 1.148 251 H CA 0.128 56.094 56.048 -0.137 0.000 1.146 251 H CB 0.863 30.510 29.762 -0.192 0.000 1.607 251 H HN 0.283 nan 8.280 nan 0.000 0.566 252 G N 1.959 110.652 108.800 -0.178 0.000 2.203 252 G HA2 -0.313 3.637 3.960 -0.016 0.000 0.263 252 G HA3 -0.313 3.637 3.960 -0.016 0.000 0.263 252 G C 0.384 175.121 174.900 -0.272 0.000 1.012 252 G CA 0.623 45.509 45.100 -0.356 0.000 0.749 252 G HN 0.461 nan 8.290 nan 0.000 0.512 253 V N -2.616 117.225 119.914 -0.121 0.000 2.612 253 V HA 0.848 4.958 4.120 -0.016 0.000 0.301 253 V C 0.574 176.632 176.094 -0.060 0.000 1.046 253 V CA -1.209 61.050 62.300 -0.068 0.000 0.946 253 V CB 2.211 34.043 31.823 0.015 0.000 1.003 253 V HN 0.477 nan 8.190 nan 0.000 0.459 254 V N 3.902 123.785 119.914 -0.052 0.000 2.432 254 V HA 0.331 4.441 4.120 -0.016 0.000 0.275 254 V C 0.257 176.343 176.094 -0.013 0.000 1.043 254 V CA -0.310 61.962 62.300 -0.047 0.000 0.925 254 V CB 0.816 32.599 31.823 -0.066 0.000 0.985 254 V HN 0.997 nan 8.190 nan 0.000 0.466 255 D N 6.190 126.586 120.400 -0.006 0.000 2.361 255 D HA 0.179 4.809 4.640 -0.016 0.000 0.239 255 D C -2.277 174.024 176.300 0.002 0.000 1.200 255 D CA -1.263 52.738 54.000 0.001 0.000 0.915 255 D CB 0.753 41.550 40.800 -0.005 0.000 1.170 255 D HN 0.319 nan 8.370 nan 0.000 0.444 256 P HA 0.102 nan 4.420 nan 0.000 0.244 256 P C 0.839 178.139 177.300 -0.001 0.000 1.769 256 P CA -0.185 62.916 63.100 0.002 0.000 1.102 256 P CB 0.021 31.720 31.700 -0.002 0.000 1.937 257 I N 3.153 123.728 120.570 0.008 0.000 2.163 257 I HA -0.129 4.031 4.170 -0.016 0.000 0.243 257 I C -0.635 175.474 176.117 -0.014 0.000 1.085 257 I CA 1.232 62.531 61.300 -0.002 0.000 1.347 257 I CB -2.670 35.343 38.000 0.023 0.000 1.044 257 I HN 0.194 nan 8.210 nan 0.000 0.408 258 P HA -0.170 nan 4.420 nan 0.000 0.215 258 P C 1.508 178.803 177.300 -0.009 0.000 1.157 258 P CA 1.581 64.673 63.100 -0.012 0.000 0.874 258 P CB -0.171 31.526 31.700 -0.005 0.000 0.790 259 E N -0.252 119.945 120.200 -0.005 0.000 2.106 259 E HA -0.118 4.222 4.350 -0.016 0.000 0.192 259 E C 2.176 178.775 176.600 -0.003 0.000 0.984 259 E CA 1.077 57.476 56.400 -0.002 0.000 0.806 259 E CB -1.251 28.449 29.700 -0.001 0.000 0.750 259 E HN 0.320 nan 8.360 nan 0.000 0.458 260 I N 1.789 122.351 120.570 -0.013 0.000 2.252 260 I HA -0.207 3.953 4.170 -0.016 0.000 0.245 260 I C 2.668 178.774 176.117 -0.019 0.000 1.102 260 I CA 1.130 62.417 61.300 -0.021 0.000 1.385 260 I CB -0.396 37.584 38.000 -0.034 0.000 1.064 260 I HN 0.063 nan 8.210 nan 0.000 0.414 261 A N 0.769 123.575 122.820 -0.024 0.000 1.933 261 A HA -0.162 4.149 4.320 -0.016 0.000 0.218 261 A C 2.527 180.111 177.584 0.000 0.000 1.175 261 A CA 1.888 53.910 52.037 -0.024 0.000 0.628 261 A CB -0.768 18.209 19.000 -0.039 0.000 0.814 261 A HN 0.435 nan 8.150 nan 0.000 0.444 262 A N -0.461 122.363 122.820 0.006 0.000 1.898 262 A HA 0.008 4.318 4.320 -0.016 0.000 0.216 262 A C 2.178 179.790 177.584 0.048 0.000 1.181 262 A CA 1.302 53.351 52.037 0.020 0.000 0.620 262 A CB -0.585 18.422 19.000 0.013 0.000 0.819 262 A HN 0.488 nan 8.150 nan 0.000 0.442 263 L N -0.578 120.679 121.223 0.057 0.000 1.990 263 L HA -0.277 4.053 4.340 -0.016 0.000 0.213 263 L C 3.021 180.001 176.870 0.184 0.000 1.072 263 L CA 1.743 56.655 54.840 0.119 0.000 0.755 263 L CB -0.560 41.528 42.059 0.049 0.000 0.889 263 L HN 0.463 nan 8.230 nan 0.000 0.432 264 A N -0.428 122.440 122.820 0.080 0.000 1.865 264 A HA -0.246 4.064 4.320 -0.016 0.000 0.217 264 A C 2.427 180.078 177.584 0.113 0.000 1.191 264 A CA 2.048 54.128 52.037 0.072 0.000 0.623 264 A CB -0.939 18.062 19.000 0.001 0.000 0.826 264 A HN 0.566 nan 8.150 nan 0.000 0.444 265 A N -0.445 122.420 122.820 0.075 0.000 1.908 265 A HA -0.220 4.090 4.320 -0.016 0.000 0.218 265 A C 2.053 179.673 177.584 0.060 0.000 1.181 265 A CA 1.913 53.988 52.037 0.064 0.000 0.627 265 A CB -0.645 18.378 19.000 0.039 0.000 0.818 265 A HN 0.709 nan 8.150 nan 0.000 0.445 266 E N -0.863 119.367 120.200 0.049 0.000 2.130 266 E HA -0.275 4.066 4.350 -0.016 0.000 0.196 266 E C 1.222 177.750 176.600 -0.121 0.000 0.998 266 E CA 1.592 57.966 56.400 -0.043 0.000 0.806 266 E CB -0.163 29.491 29.700 -0.076 0.000 0.738 266 E HN 0.825 nan 8.360 nan 0.000 0.459 267 H N -1.449 117.637 119.070 0.027 0.000 2.551 267 H HA 0.269 4.815 4.556 -0.017 0.000 0.271 267 H C 0.781 176.145 175.328 0.059 0.000 0.984 267 H CA 0.538 56.606 56.048 0.034 0.000 1.164 267 H CB 1.017 30.794 29.762 0.025 0.000 1.437 267 H HN 0.315 nan 8.280 nan 0.000 0.550 268 G N 1.544 110.438 108.800 0.156 0.000 2.323 268 G HA2 -0.284 3.666 3.960 -0.016 0.000 0.292 268 G HA3 -0.284 3.666 3.960 -0.016 0.000 0.292 268 G C 0.277 175.334 174.900 0.263 0.000 1.040 268 G CA 0.862 46.069 45.100 0.178 0.000 0.942 268 G HN 0.593 nan 8.290 nan 0.000 0.506 269 I N -3.262 117.441 120.570 0.221 0.000 3.067 269 I HA 0.922 5.082 4.170 -0.016 0.000 0.312 269 I C 0.814 176.973 176.117 0.070 0.000 1.073 269 I CA -1.149 60.293 61.300 0.237 0.000 1.016 269 I CB 1.615 39.698 38.000 0.140 0.000 1.227 269 I HN 0.182 nan 8.210 nan 0.000 0.456 270 G N 0.533 109.280 108.800 -0.089 0.000 2.569 270 G HA2 0.383 4.333 3.960 -0.016 0.000 0.249 270 G HA3 0.383 4.333 3.960 -0.016 0.000 0.249 270 G C -0.905 173.811 174.900 -0.308 0.000 1.216 270 G CA -0.321 44.567 45.100 -0.353 0.000 0.845 270 G HN 0.839 nan 8.290 nan 0.000 0.568 271 C N 1.993 121.180 119.300 -0.188 0.000 2.383 271 C HA 0.623 5.073 4.460 -0.016 0.000 0.330 271 C C -0.418 174.550 174.990 -0.037 0.000 1.168 271 C CA -1.038 57.911 59.018 -0.115 0.000 1.374 271 C CB -0.345 27.352 27.740 -0.070 0.000 2.014 271 C HN 0.913 nan 8.230 nan 0.000 0.439 272 H N 3.630 122.649 119.070 -0.084 0.000 2.489 272 H HA 0.652 5.198 4.556 -0.016 0.000 0.322 272 H C -0.729 174.613 175.328 0.022 0.000 1.091 272 H CA -0.079 55.990 56.048 0.035 0.000 1.291 272 H CB 1.317 31.185 29.762 0.176 0.000 1.436 272 H HN 0.537 nan 8.280 nan 0.000 0.480 273 V N 5.466 125.001 119.914 -0.632 0.000 2.350 273 V HA 0.067 4.177 4.120 -0.016 0.000 0.276 273 V C 0.002 175.821 176.094 -0.459 0.000 1.028 273 V CA -0.834 61.236 62.300 -0.383 0.000 0.860 273 V CB 1.054 32.711 31.823 -0.276 0.000 0.990 273 V HN 0.825 nan 8.190 nan 0.000 0.453 274 D N 4.944 125.311 120.400 -0.055 0.000 2.435 274 D HA 0.311 4.942 4.640 -0.016 0.000 0.230 274 D C 0.664 177.006 176.300 0.071 0.000 1.215 274 D CA -0.108 53.967 54.000 0.125 0.000 0.947 274 D CB 1.172 42.178 40.800 0.344 0.000 1.048 274 D HN 0.629 nan 8.370 nan 0.000 0.512 275 A N 3.154 125.996 122.820 0.036 0.000 2.577 275 A HA 0.145 4.455 4.320 -0.016 0.000 0.280 275 A C 2.053 179.700 177.584 0.105 0.000 1.331 275 A CA -0.445 51.635 52.037 0.071 0.000 0.935 275 A CB -0.598 18.473 19.000 0.119 0.000 1.082 275 A HN 0.704 nan 8.150 nan 0.000 0.525 276 C N -1.494 117.869 119.300 0.106 0.000 2.401 276 C HA -0.147 4.303 4.460 -0.016 0.000 0.276 276 C C 2.358 177.447 174.990 0.166 0.000 1.233 276 C CA 1.480 60.563 59.018 0.108 0.000 1.753 276 C CB -1.003 26.772 27.740 0.058 0.000 2.029 276 C HN 0.706 nan 8.230 nan 0.000 0.478 277 L N 0.557 121.900 121.223 0.200 0.000 2.307 277 L HA 0.256 4.586 4.340 -0.016 0.000 0.211 277 L C 2.169 179.314 176.870 0.459 0.000 1.099 277 L CA 2.064 57.106 54.840 0.336 0.000 0.816 277 L CB -0.695 41.524 42.059 0.267 0.000 0.952 277 L HN 0.291 nan 8.230 nan 0.000 0.455 278 G N -2.105 106.861 108.800 0.278 0.000 2.939 278 G HA2 0.087 4.037 3.960 -0.016 0.000 0.216 278 G HA3 0.087 4.037 3.960 -0.016 0.000 0.216 278 G C 1.392 176.294 174.900 0.003 0.000 1.125 278 G CA 0.350 45.577 45.100 0.211 0.000 0.766 278 G HN 0.458 nan 8.290 nan 0.000 0.541 279 G N 0.765 109.613 108.800 0.080 0.000 2.422 279 G HA2 -0.134 3.816 3.960 -0.016 0.000 0.218 279 G HA3 -0.134 3.816 3.960 -0.016 0.000 0.218 279 G C 1.078 175.865 174.900 -0.188 0.000 1.146 279 G CA 0.354 45.458 45.100 0.006 0.000 0.769 279 G HN 0.357 nan 8.290 nan 0.000 0.547 280 F N -0.066 119.865 119.950 -0.032 0.000 2.645 280 F HA 0.419 4.936 4.527 -0.017 0.000 0.300 280 F C 1.610 177.440 175.800 0.051 0.000 1.115 280 F CA -0.282 57.702 58.000 -0.027 0.000 1.355 280 F CB 0.578 39.508 39.000 -0.117 0.000 1.026 280 F HN 0.022 nan 8.300 nan 0.000 0.536 281 I N -1.822 118.717 120.570 -0.052 0.000 3.650 281 I HA -0.029 4.131 4.170 -0.016 0.000 0.261 281 I C 1.921 177.854 176.117 -0.306 0.000 1.154 281 I CA 0.327 61.457 61.300 -0.285 0.000 1.418 281 I CB -0.657 36.718 38.000 -1.041 0.000 1.539 281 I HN -0.062 nan 8.210 nan 0.000 0.449 282 L N 2.204 123.205 121.223 -0.370 0.000 2.013 282 L HA -0.127 4.203 4.340 -0.016 0.000 0.212 282 L C -0.419 176.299 176.870 -0.254 0.000 1.073 282 L CA 2.584 57.201 54.840 -0.371 0.000 0.753 282 L CB -2.411 39.179 42.059 -0.782 0.000 0.890 282 L HN 0.107 nan 8.230 nan 0.000 0.432 283 P HA -0.182 nan 4.420 nan 0.000 0.218 283 P C 1.306 178.277 177.300 -0.549 0.000 1.148 283 P CA 1.556 64.346 63.100 -0.517 0.000 0.822 283 P CB -0.184 30.927 31.700 -0.982 0.000 0.784 284 W N -0.171 121.102 121.300 -0.045 0.000 2.453 284 W HA 0.151 4.801 4.660 -0.016 0.000 0.289 284 W C 2.583 179.086 176.519 -0.027 0.000 1.215 284 W CA 0.420 57.752 57.345 -0.022 0.000 1.297 284 W CB -1.314 28.139 29.460 -0.012 0.000 1.113 284 W HN -0.159 nan 8.180 nan 0.000 0.551 285 A N 0.825 123.678 122.820 0.055 0.000 1.908 285 A HA -0.285 4.025 4.320 -0.016 0.000 0.218 285 A C 1.879 179.547 177.584 0.141 0.000 1.181 285 A CA 2.098 54.141 52.037 0.010 0.000 0.627 285 A CB -0.912 17.992 19.000 -0.161 0.000 0.818 285 A HN 0.435 nan 8.150 nan 0.000 0.445 286 E N -0.398 119.840 120.200 0.063 0.000 2.077 286 E HA -0.194 4.146 4.350 -0.016 0.000 0.193 286 E C 2.216 178.869 176.600 0.087 0.000 0.989 286 E CA 1.142 57.584 56.400 0.071 0.000 0.800 286 E CB -0.077 29.638 29.700 0.025 0.000 0.746 286 E HN 0.609 nan 8.360 nan 0.000 0.452 287 R N -0.165 120.394 120.500 0.097 0.000 2.189 287 R HA -0.005 4.325 4.340 -0.016 0.000 0.218 287 R C 2.211 178.595 176.300 0.141 0.000 1.074 287 R CA 0.591 56.762 56.100 0.119 0.000 0.991 287 R CB -0.041 30.358 30.300 0.166 0.000 0.883 287 R HN 0.260 nan 8.270 nan 0.000 0.457 288 L N -0.517 120.821 121.223 0.191 0.000 2.554 288 L HA 0.123 4.454 4.340 -0.016 0.000 0.226 288 L C 1.178 178.138 176.870 0.149 0.000 1.137 288 L CA 0.599 55.565 54.840 0.209 0.000 0.863 288 L CB 0.194 42.444 42.059 0.317 0.000 0.985 288 L HN 0.468 nan 8.230 nan 0.000 0.451 289 G N -1.895 106.977 108.800 0.121 0.000 2.179 289 G HA2 -0.276 3.674 3.960 -0.016 0.000 0.220 289 G HA3 -0.276 3.674 3.960 -0.016 0.000 0.220 289 G C 0.002 174.870 174.900 -0.053 0.000 0.990 289 G CA -0.611 44.491 45.100 0.004 0.000 0.646 289 G HN 0.159 nan 8.290 nan 0.000 0.517 290 Y N 1.518 121.829 120.300 0.017 0.000 2.379 290 Y HA 0.435 4.973 4.550 -0.020 0.000 0.337 290 Y C -1.364 174.544 175.900 0.013 0.000 1.238 290 Y CA -1.287 56.822 58.100 0.016 0.000 1.405 290 Y CB 0.495 38.965 38.460 0.017 0.000 1.310 290 Y HN -0.001 nan 8.280 nan 0.000 0.569 291 P HA 0.097 nan 4.420 nan 0.000 0.271 291 P C -1.023 176.331 177.300 0.089 0.000 1.380 291 P CA 0.194 63.346 63.100 0.087 0.000 0.992 291 P CB 0.457 32.196 31.700 0.064 0.000 1.230 292 V N 5.012 124.970 119.914 0.075 0.000 2.532 292 V HA 0.528 4.638 4.120 -0.016 0.000 0.294 292 V C -2.846 173.289 176.094 0.068 0.000 1.036 292 V CA -2.358 59.975 62.300 0.055 0.000 0.876 292 V CB 2.094 33.932 31.823 0.025 0.000 1.012 292 V HN 0.169 nan 8.190 nan 0.000 0.432 293 P HA 0.480 nan 4.420 nan 0.000 0.274 293 P C -2.835 174.538 177.300 0.121 0.000 1.246 293 P CA -1.512 61.628 63.100 0.067 0.000 0.795 293 P CB -0.223 31.505 31.700 0.046 0.000 1.006 294 P HA 0.046 nan 4.420 nan 0.000 0.266 294 P C -0.372 176.974 177.300 0.078 0.000 1.195 294 P CA 0.394 63.509 63.100 0.026 0.000 0.768 294 P CB -0.080 31.586 31.700 -0.058 0.000 0.838 295 F N -0.432 119.443 119.950 -0.125 0.000 2.899 295 F HA 0.351 4.869 4.527 -0.015 0.000 0.337 295 F C -0.192 175.477 175.800 -0.219 0.000 1.129 295 F CA -0.584 57.328 58.000 -0.145 0.000 1.128 295 F CB 0.087 39.012 39.000 -0.125 0.000 1.154 295 F HN 0.138 nan 8.300 nan 0.000 0.531 296 D N -0.380 119.526 120.400 -0.823 0.000 2.831 296 D HA 0.271 4.901 4.640 -0.016 0.000 0.240 296 D C 0.434 176.395 176.300 -0.565 0.000 1.183 296 D CA -0.674 52.809 54.000 -0.862 0.000 1.079 296 D CB -0.350 39.793 40.800 -1.096 0.000 1.262 296 D HN -0.140 nan 8.370 nan 0.000 0.634 297 F N -0.131 119.631 119.950 -0.313 0.000 2.641 297 F HA 0.184 4.703 4.527 -0.014 0.000 0.298 297 F C 2.273 177.967 175.800 -0.177 0.000 1.146 297 F CA 0.308 58.186 58.000 -0.202 0.000 1.464 297 F CB -0.375 38.524 39.000 -0.168 0.000 1.101 297 F HN 0.035 nan 8.300 nan 0.000 0.585 298 R N 0.032 120.478 120.500 -0.091 0.000 2.159 298 R HA -0.066 4.264 4.340 -0.016 0.000 0.237 298 R C 0.414 176.673 176.300 -0.067 0.000 1.131 298 R CA 0.594 56.640 56.100 -0.089 0.000 0.982 298 R CB -0.334 29.882 30.300 -0.141 0.000 0.868 298 R HN 0.233 nan 8.270 nan 0.000 0.453 299 L N 1.002 122.170 121.223 -0.091 0.000 2.290 299 L HA 0.077 4.407 4.340 -0.016 0.000 0.284 299 L C 1.547 178.403 176.870 -0.023 0.000 1.078 299 L CA -0.121 54.681 54.840 -0.064 0.000 0.815 299 L CB 1.250 43.254 42.059 -0.091 0.000 1.162 299 L HN 0.117 nan 8.230 nan 0.000 0.435 300 E N 2.821 123.017 120.200 -0.007 0.000 2.118 300 E HA -0.181 4.159 4.350 -0.016 0.000 0.195 300 E C 1.779 178.393 176.600 0.023 0.000 0.992 300 E CA 1.361 57.769 56.400 0.014 0.000 0.804 300 E CB 0.168 29.873 29.700 0.009 0.000 0.741 300 E HN 0.961 nan 8.360 nan 0.000 0.458 301 G N 0.221 109.025 108.800 0.007 0.000 2.650 301 G HA2 -0.029 3.921 3.960 -0.016 0.000 0.214 301 G HA3 -0.029 3.921 3.960 -0.016 0.000 0.214 301 G C 0.512 175.412 174.900 -0.001 0.000 1.136 301 G CA -0.117 44.988 45.100 0.009 0.000 0.789 301 G HN 0.055 nan 8.290 nan 0.000 0.536 302 V N 1.965 121.864 119.914 -0.024 0.000 2.479 302 V HA 0.202 4.312 4.120 -0.016 0.000 0.281 302 V C 1.534 177.663 176.094 0.057 0.000 1.031 302 V CA 1.080 63.334 62.300 -0.077 0.000 1.038 302 V CB 1.025 32.696 31.823 -0.254 0.000 0.981 302 V HN 0.421 nan 8.190 nan 0.000 0.478 303 T N -0.256 114.357 114.554 0.098 0.000 2.971 303 T HA 0.240 4.580 4.350 -0.016 0.000 0.252 303 T C 0.480 175.412 174.700 0.386 0.000 1.022 303 T CA 0.405 62.654 62.100 0.249 0.000 0.980 303 T CB 0.293 69.276 68.868 0.192 0.000 1.044 303 T HN 0.770 nan 8.240 nan 0.000 0.501 304 S N -0.205 115.638 115.700 0.239 0.000 2.565 304 S HA 0.710 5.171 4.470 -0.016 0.000 0.269 304 S C -1.657 172.820 174.600 -0.205 0.000 1.153 304 S CA -0.794 57.503 58.200 0.163 0.000 0.835 304 S CB 2.070 65.374 63.200 0.172 0.000 1.122 304 S HN 0.221 nan 8.310 nan 0.000 0.462 305 V N 1.914 121.693 119.914 -0.225 0.000 2.733 305 V HA 0.749 4.860 4.120 -0.016 0.000 0.306 305 V C -0.276 175.750 176.094 -0.113 0.000 1.084 305 V CA -0.532 61.533 62.300 -0.392 0.000 0.905 305 V CB 2.071 33.597 31.823 -0.495 0.000 1.010 305 V HN 1.204 nan 8.190 nan 0.000 0.424 306 S N 2.796 118.460 115.700 -0.060 0.000 2.525 306 S HA 0.952 5.412 4.470 -0.016 0.000 0.290 306 S C -0.339 174.288 174.600 0.046 0.000 1.152 306 S CA -0.281 57.962 58.200 0.073 0.000 1.072 306 S CB 2.031 65.344 63.200 0.187 0.000 1.027 306 S HN 1.612 nan 8.310 nan 0.000 0.500 307 A N 1.772 124.633 122.820 0.069 0.000 2.488 307 A HA 0.647 4.958 4.320 -0.016 0.000 0.298 307 A C -1.701 175.976 177.584 0.155 0.000 1.044 307 A CA -0.868 51.245 52.037 0.126 0.000 0.693 307 A CB 1.233 20.299 19.000 0.110 0.000 1.272 307 A HN 0.722 nan 8.150 nan 0.000 0.402 308 D N 2.351 122.843 120.400 0.154 0.000 2.359 308 D HA 0.371 5.002 4.640 -0.016 0.000 0.230 308 D C 1.516 177.777 176.300 -0.065 0.000 1.118 308 D CA 0.428 54.433 54.000 0.008 0.000 0.844 308 D CB 1.515 42.315 40.800 0.000 0.000 1.059 308 D HN 0.587 nan 8.370 nan 0.000 0.493 309 T N -1.046 113.420 114.554 -0.147 0.000 2.915 309 T HA -0.190 4.150 4.350 -0.016 0.000 0.269 309 T C 1.401 175.951 174.700 -0.250 0.000 1.071 309 T CA 0.932 62.818 62.100 -0.356 0.000 1.132 309 T CB -0.414 68.360 68.868 -0.157 0.000 0.878 309 T HN 0.666 nan 8.240 nan 0.000 0.479 310 H N -0.190 118.754 119.070 -0.210 0.000 2.539 310 H HA 0.420 4.966 4.556 -0.017 0.000 0.267 310 H C 1.457 176.572 175.328 -0.355 0.000 0.982 310 H CA -0.573 55.362 56.048 -0.189 0.000 1.146 310 H CB 0.197 29.906 29.762 -0.089 0.000 1.382 310 H HN 0.267 nan 8.280 nan 0.000 0.577 311 K N 0.609 120.819 120.400 -0.316 0.000 3.590 311 K HA 0.091 4.402 4.320 -0.016 0.000 0.170 311 K C 0.556 176.536 176.600 -1.033 0.000 1.138 311 K CA -0.225 55.364 56.287 -1.162 0.000 1.560 311 K CB -0.123 31.830 32.500 -0.912 0.000 2.149 311 K HN 0.106 nan 8.250 nan 0.000 0.487 312 Y N 0.996 120.953 120.300 -0.571 0.000 2.529 312 Y HA 0.055 4.596 4.550 -0.016 0.000 0.290 312 Y C 1.840 177.101 175.900 -1.066 0.000 1.177 312 Y CA 0.216 57.910 58.100 -0.677 0.000 1.305 312 Y CB -0.003 38.324 38.460 -0.222 0.000 1.047 312 Y HN 0.483 nan 8.280 nan 0.000 0.522 313 G N -1.427 106.822 108.800 -0.917 0.000 2.534 313 G HA2 -0.206 3.744 3.960 -0.016 0.000 0.217 313 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.217 313 G C 0.057 174.740 174.900 -0.360 0.000 1.128 313 G CA 0.392 44.804 45.100 -1.147 0.000 0.784 313 G HN 0.556 nan 8.290 nan 0.000 0.542 314 Y N -1.445 118.862 120.300 0.012 0.000 4.409 314 Y HA -0.217 4.323 4.550 -0.017 0.000 0.228 314 Y C 1.612 177.636 175.900 0.206 0.000 1.108 314 Y CA -0.404 57.782 58.100 0.145 0.000 1.955 314 Y CB -2.015 36.536 38.460 0.151 0.000 1.615 314 Y HN 0.348 nan 8.280 nan 0.000 0.665 315 G N -0.207 108.676 108.800 0.138 0.000 2.616 315 G HA2 0.615 4.565 3.960 -0.016 0.000 0.268 315 G HA3 0.615 4.565 3.960 -0.016 0.000 0.268 315 G C 0.299 175.260 174.900 0.102 0.000 1.213 315 G CA -0.223 44.941 45.100 0.107 0.000 0.926 315 G HN 0.750 nan 8.290 nan 0.000 0.523 316 A N 0.104 122.954 122.820 0.049 0.000 2.366 316 A HA 0.481 4.791 4.320 -0.016 0.000 0.249 316 A C 0.717 178.343 177.584 0.070 0.000 1.084 316 A CA -0.358 51.693 52.037 0.023 0.000 0.794 316 A CB 0.328 19.317 19.000 -0.019 0.000 1.034 316 A HN 0.490 nan 8.150 nan 0.000 0.491 317 K N 0.026 120.440 120.400 0.024 0.000 2.485 317 K HA 0.298 4.608 4.320 -0.016 0.000 0.277 317 K C 0.956 177.660 176.600 0.173 0.000 0.990 317 K CA 1.379 57.694 56.287 0.047 0.000 0.994 317 K CB 0.445 32.898 32.500 -0.077 0.000 0.906 317 K HN 1.607 nan 8.250 nan 0.000 0.488 318 G N 1.018 110.077 108.800 0.432 0.000 2.151 318 G HA2 -0.193 3.757 3.960 -0.016 0.000 0.140 318 G HA3 -0.193 3.757 3.960 -0.016 0.000 0.140 318 G C -0.053 174.905 174.900 0.097 0.000 1.020 318 G CA 0.123 45.359 45.100 0.227 0.000 0.688 318 G HN 0.789 nan 8.290 nan 0.000 0.500 319 T N -2.627 111.910 114.554 -0.028 0.000 2.916 319 T HA 0.852 5.192 4.350 -0.016 0.000 0.305 319 T C -0.593 173.866 174.700 -0.401 0.000 1.119 319 T CA 0.312 62.321 62.100 -0.151 0.000 1.008 319 T CB 2.486 71.332 68.868 -0.036 0.000 1.129 319 T HN 1.539 nan 8.240 nan 0.000 0.480 320 S N 0.460 116.026 115.700 -0.223 0.000 2.672 320 S HA 0.781 5.241 4.470 -0.016 0.000 0.271 320 S C -1.891 172.688 174.600 -0.035 0.000 1.171 320 S CA -0.587 57.506 58.200 -0.179 0.000 0.817 320 S CB 1.501 64.566 63.200 -0.225 0.000 1.150 320 S HN 1.006 nan 8.310 nan 0.000 0.478 321 V N 2.090 122.014 119.914 0.016 0.000 2.709 321 V HA 0.680 4.790 4.120 -0.016 0.000 0.308 321 V C -0.999 175.111 176.094 0.026 0.000 1.062 321 V CA -0.654 61.676 62.300 0.051 0.000 0.901 321 V CB 1.586 33.475 31.823 0.110 0.000 1.003 321 V HN 0.794 nan 8.190 nan 0.000 0.425 322 I N 5.328 125.901 120.570 0.005 0.000 2.406 322 I HA 0.633 4.793 4.170 -0.016 0.000 0.290 322 I C -0.932 175.125 176.117 -0.100 0.000 0.999 322 I CA -0.182 61.078 61.300 -0.067 0.000 1.124 322 I CB 1.191 39.120 38.000 -0.117 0.000 1.289 322 I HN 0.526 nan 8.210 nan 0.000 0.441 323 L N 7.756 128.903 121.223 -0.128 0.000 2.346 323 L HA 0.542 4.873 4.340 -0.016 0.000 0.274 323 L C -1.332 175.456 176.870 -0.138 0.000 1.007 323 L CA -0.773 54.052 54.840 -0.024 0.000 0.818 323 L CB 1.721 43.907 42.059 0.211 0.000 1.284 323 L HN 0.479 nan 8.230 nan 0.000 0.424 324 Y N 0.131 120.481 120.300 0.083 0.000 2.524 324 Y HA 0.378 4.918 4.550 -0.016 0.000 0.344 324 Y C 0.872 176.685 175.900 -0.145 0.000 1.012 324 Y CA -0.801 57.326 58.100 0.044 0.000 1.068 324 Y CB 1.919 40.325 38.460 -0.090 0.000 1.249 324 Y HN 0.478 nan 8.280 nan 0.000 0.468 325 R N 0.861 121.427 120.500 0.110 0.000 2.115 325 R HA 0.077 4.407 4.340 -0.016 0.000 0.230 325 R C -0.340 175.870 176.300 -0.149 0.000 1.111 325 R CA 1.333 57.356 56.100 -0.127 0.000 0.976 325 R CB 0.270 30.617 30.300 0.079 0.000 0.870 325 R HN 0.732 nan 8.270 nan 0.000 0.445 326 R N -1.716 118.728 120.500 -0.093 0.000 2.740 326 R HA 0.254 4.584 4.340 -0.016 0.000 0.273 326 R C -2.273 173.899 176.300 -0.212 0.000 0.998 326 R CA -2.058 53.960 56.100 -0.137 0.000 0.900 326 R CB 1.850 32.084 30.300 -0.111 0.000 1.223 326 R HN -0.113 nan 8.270 nan 0.000 0.466 327 P HA -0.179 nan 4.420 nan 0.000 0.218 327 P C 0.305 177.107 177.300 -0.831 0.000 1.149 327 P CA 1.411 64.184 63.100 -0.545 0.000 0.817 327 P CB 0.077 31.506 31.700 -0.451 0.000 0.785 328 D N -1.395 118.735 120.400 -0.449 0.000 2.221 328 D HA -0.175 4.455 4.640 -0.016 0.000 0.204 328 D C 1.736 177.943 176.300 -0.154 0.000 0.982 328 D CA 0.788 54.636 54.000 -0.254 0.000 0.857 328 D CB -0.872 39.913 40.800 -0.025 0.000 0.934 328 D HN -0.013 nan 8.370 nan 0.000 0.475 329 L N 0.162 121.216 121.223 -0.282 0.000 2.084 329 L HA 0.151 4.482 4.340 -0.016 0.000 0.202 329 L C 2.234 178.704 176.870 -0.668 0.000 1.074 329 L CA 1.143 55.753 54.840 -0.383 0.000 0.757 329 L CB -1.096 40.699 42.059 -0.441 0.000 0.918 329 L HN 0.243 nan 8.230 nan 0.000 0.444 330 L N -0.741 119.981 121.223 -0.834 0.000 2.051 330 L HA -0.352 3.979 4.340 -0.016 0.000 0.214 330 L C 2.456 178.847 176.870 -0.799 0.000 1.076 330 L CA 1.755 56.052 54.840 -0.904 0.000 0.758 330 L CB -0.417 41.358 42.059 -0.474 0.000 0.890 330 L HN 0.509 nan 8.230 nan 0.000 0.433 331 H N -2.373 116.271 119.070 -0.710 0.000 2.489 331 H HA -0.218 4.329 4.556 -0.016 0.000 0.295 331 H C 1.639 176.580 175.328 -0.644 0.000 1.082 331 H CA 1.251 56.824 56.048 -0.793 0.000 1.295 331 H CB -0.003 29.446 29.762 -0.521 0.000 1.380 331 H HN 0.428 nan 8.280 nan 0.000 0.548 332 Y N 0.371 120.493 120.300 -0.296 0.000 2.583 332 Y HA -0.112 4.428 4.550 -0.016 0.000 0.293 332 Y C 2.566 178.364 175.900 -0.171 0.000 1.157 332 Y CA 0.560 58.556 58.100 -0.173 0.000 1.315 332 Y CB 0.240 38.628 38.460 -0.119 0.000 1.021 332 Y HN 0.269 nan 8.280 nan 0.000 0.536 333 Q N -0.755 118.940 119.800 -0.175 0.000 2.250 333 Q HA -0.046 4.284 4.340 -0.016 0.000 0.200 333 Q C -0.240 175.843 176.000 0.138 0.000 0.941 333 Q CA 0.132 55.898 55.803 -0.062 0.000 0.872 333 Q CB 0.160 28.831 28.738 -0.112 0.000 0.965 333 Q HN 0.240 nan 8.270 nan 0.000 0.480 334 Y N 0.215 120.543 120.300 0.046 0.000 2.597 334 Y HA 0.062 4.602 4.550 -0.016 0.000 0.336 334 Y C -0.287 175.712 175.900 0.165 0.000 1.216 334 Y CA -0.707 57.445 58.100 0.087 0.000 1.463 334 Y CB -0.118 38.346 38.460 0.007 0.000 1.303 334 Y HN 0.065 nan 8.280 nan 0.000 0.576 335 F N 4.303 124.403 119.950 0.251 0.000 2.427 335 F HA 0.654 5.172 4.527 -0.016 0.000 0.346 335 F C -1.116 174.804 175.800 0.200 0.000 1.120 335 F CA -1.204 56.915 58.000 0.198 0.000 1.033 335 F CB 0.397 39.514 39.000 0.196 0.000 1.126 335 F HN 0.293 nan 8.300 nan 0.000 0.462 336 I N 5.710 125.905 120.570 -0.625 0.000 2.466 336 I HA 0.590 4.750 4.170 -0.016 0.000 0.289 336 I C -0.810 174.887 176.117 -0.699 0.000 1.026 336 I CA -0.764 60.241 61.300 -0.491 0.000 1.078 336 I CB 2.047 39.939 38.000 -0.180 0.000 1.249 336 I HN 0.766 nan 8.210 nan 0.000 0.429 337 A N 4.291 126.852 122.820 -0.431 0.000 2.291 337 A HA 0.796 5.106 4.320 -0.016 0.000 0.311 337 A C 0.456 178.072 177.584 0.054 0.000 1.224 337 A CA -0.253 51.683 52.037 -0.168 0.000 0.821 337 A CB 1.213 20.221 19.000 0.012 0.000 1.172 337 A HN 0.872 nan 8.150 nan 0.000 0.494 338 A N 1.418 124.262 122.820 0.040 0.000 2.197 338 A HA 0.242 4.552 4.320 -0.016 0.000 0.210 338 A C 0.762 178.407 177.584 0.102 0.000 1.180 338 A CA 0.646 52.725 52.037 0.069 0.000 0.846 338 A CB 0.193 19.207 19.000 0.022 0.000 0.884 338 A HN 0.586 nan 8.150 nan 0.000 0.487 339 D N -1.875 118.603 120.400 0.129 0.000 2.395 339 D HA 0.093 4.723 4.640 -0.016 0.000 0.213 339 D C -0.532 175.891 176.300 0.204 0.000 1.110 339 D CA -0.169 53.909 54.000 0.129 0.000 0.835 339 D CB 0.113 40.974 40.800 0.101 0.000 0.965 339 D HN 0.540 nan 8.370 nan 0.000 0.505 340 W N 2.232 123.551 121.300 0.032 0.000 2.316 340 W HA 0.294 4.944 4.660 -0.016 0.000 0.311 340 W C -1.826 174.709 176.519 0.026 0.000 1.217 340 W CA -2.401 54.961 57.345 0.028 0.000 1.199 340 W CB 1.026 30.505 29.460 0.031 0.000 1.202 340 W HN -0.174 nan 8.180 nan 0.000 0.528 341 P HA -0.065 nan 4.420 nan 0.000 0.226 341 P C 1.414 178.281 177.300 -0.722 0.000 1.146 341 P CA 1.599 64.453 63.100 -0.410 0.000 0.773 341 P CB 0.079 31.606 31.700 -0.288 0.000 0.772 342 G N -1.347 106.488 108.800 -1.608 0.000 2.920 342 G HA2 0.362 4.312 3.960 -0.016 0.000 0.208 342 G HA3 0.362 4.312 3.960 -0.016 0.000 0.208 342 G C 0.722 175.222 174.900 -0.666 0.000 1.159 342 G CA 0.366 44.477 45.100 -1.647 0.000 0.784 342 G HN 0.576 nan 8.290 nan 0.000 0.535 343 G N -0.693 107.919 108.800 -0.313 0.000 2.631 343 G HA2 -0.129 3.821 3.960 -0.016 0.000 0.504 343 G HA3 -0.129 3.821 3.960 -0.016 0.000 0.504 343 G C -0.202 174.812 174.900 0.191 0.000 1.306 343 G CA -0.730 44.356 45.100 -0.023 0.000 0.897 343 G HN 0.553 nan 8.290 nan 0.000 0.520 344 L N 0.019 121.347 121.223 0.175 0.000 2.559 344 L HA 0.418 4.748 4.340 -0.016 0.000 0.282 344 L C 0.214 177.295 176.870 0.352 0.000 1.232 344 L CA 0.287 55.265 54.840 0.231 0.000 0.885 344 L CB 0.276 42.434 42.059 0.165 0.000 1.131 344 L HN 0.664 nan 8.230 nan 0.000 0.498 345 Y N 4.846 125.283 120.300 0.228 0.000 2.441 345 Y HA 0.585 5.125 4.550 -0.017 0.000 0.334 345 Y C -0.910 175.087 175.900 0.162 0.000 1.061 345 Y CA -1.204 57.006 58.100 0.183 0.000 1.032 345 Y CB 1.560 40.191 38.460 0.286 0.000 1.266 345 Y HN 0.413 nan 8.280 nan 0.000 0.441 346 F N 2.181 121.861 119.950 -0.451 0.000 2.645 346 F HA 0.881 5.398 4.527 -0.017 0.000 0.310 346 F C -1.490 174.105 175.800 -0.341 0.000 1.102 346 F CA -0.828 57.016 58.000 -0.260 0.000 0.952 346 F CB 1.670 40.538 39.000 -0.221 0.000 1.326 346 F HN 0.424 nan 8.300 nan 0.000 0.456 347 S N 0.222 116.005 115.700 0.138 0.000 2.541 347 S HA 0.613 5.073 4.470 -0.016 0.000 0.271 347 S C -2.923 171.798 174.600 0.203 0.000 1.133 347 S CA -1.338 56.901 58.200 0.064 0.000 0.876 347 S CB 2.276 65.505 63.200 0.048 0.000 1.105 347 S HN 0.441 nan 8.310 nan 0.000 0.470 348 P HA 0.138 nan 4.420 nan 0.000 0.227 348 P C 0.749 178.170 177.300 0.201 0.000 1.161 348 P CA 0.937 64.121 63.100 0.140 0.000 0.788 348 P CB 0.004 31.744 31.700 0.065 0.000 0.822 349 T N -5.640 108.985 114.554 0.117 0.000 2.626 349 T HA 0.339 4.679 4.350 -0.016 0.000 0.279 349 T C 0.558 175.311 174.700 0.089 0.000 0.983 349 T CA -0.527 61.577 62.100 0.006 0.000 1.059 349 T CB -0.079 68.772 68.868 -0.028 0.000 1.396 349 T HN -0.327 nan 8.240 nan 0.000 0.519 350 F N 1.616 121.624 119.950 0.096 0.000 2.186 350 F HA 0.390 4.907 4.527 -0.017 0.000 0.299 350 F C 2.025 177.841 175.800 0.026 0.000 1.090 350 F CA 0.171 58.210 58.000 0.065 0.000 1.307 350 F CB -1.233 37.819 39.000 0.087 0.000 1.019 350 F HN 0.778 nan 8.300 nan 0.000 0.489 351 A N -0.293 122.657 122.820 0.217 0.000 2.313 351 A HA 0.555 4.865 4.320 -0.016 0.000 0.261 351 A C 1.383 179.018 177.584 0.085 0.000 1.090 351 A CA 0.182 52.292 52.037 0.122 0.000 0.807 351 A CB -0.187 18.868 19.000 0.091 0.000 1.055 351 A HN 0.339 nan 8.150 nan 0.000 0.492 352 G N -0.350 108.492 108.800 0.069 0.000 2.593 352 G HA2 0.337 4.288 3.960 -0.016 0.000 0.212 352 G HA3 0.337 4.288 3.960 -0.016 0.000 0.212 352 G C 0.520 175.425 174.900 0.009 0.000 1.934 352 G CA 0.490 45.637 45.100 0.078 0.000 0.861 352 G HN 0.758 nan 8.290 nan 0.000 0.629 353 S N 0.768 116.483 115.700 0.024 0.000 2.560 353 S HA 0.458 4.918 4.470 -0.016 0.000 0.284 353 S C 0.017 174.620 174.600 0.004 0.000 1.327 353 S CA 0.257 58.461 58.200 0.007 0.000 1.055 353 S CB 0.557 63.782 63.200 0.042 0.000 0.868 353 S HN 0.400 nan 8.310 nan 0.000 0.506 354 R N 1.561 122.050 120.500 -0.018 0.000 2.774 354 R HA 0.392 4.722 4.340 -0.016 0.000 0.272 354 R C -3.139 173.136 176.300 -0.041 0.000 1.000 354 R CA -2.160 53.933 56.100 -0.012 0.000 0.906 354 R CB 1.273 31.568 30.300 -0.007 0.000 1.227 354 R HN 0.290 nan 8.270 nan 0.000 0.468 355 P HA 0.105 nan 4.420 nan 0.000 0.256 355 P C 0.618 177.889 177.300 -0.049 0.000 1.689 355 P CA -0.100 62.984 63.100 -0.028 0.000 1.124 355 P CB 0.539 32.268 31.700 0.049 0.000 1.766 356 G N 3.100 111.818 108.800 -0.136 0.000 2.479 356 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.220 356 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.220 356 G C 1.429 176.282 174.900 -0.077 0.000 1.115 356 G CA 0.714 45.742 45.100 -0.120 0.000 0.757 356 G HN 0.467 nan 8.290 nan 0.000 0.560 357 A N 0.576 123.318 122.820 -0.131 0.000 1.972 357 A HA 0.094 4.404 4.320 -0.016 0.000 0.219 357 A C 2.367 179.975 177.584 0.040 0.000 1.169 357 A CA 1.121 53.084 52.037 -0.123 0.000 0.635 357 A CB -0.261 18.483 19.000 -0.428 0.000 0.810 357 A HN 0.390 nan 8.150 nan 0.000 0.446 358 L N -0.797 120.478 121.223 0.087 0.000 2.109 358 L HA -0.112 4.219 4.340 -0.016 0.000 0.207 358 L C 2.746 179.660 176.870 0.073 0.000 1.086 358 L CA 1.232 56.130 54.840 0.096 0.000 0.760 358 L CB -0.595 41.520 42.059 0.093 0.000 0.910 358 L HN 0.282 nan 8.230 nan 0.000 0.437 359 S N 0.419 116.163 115.700 0.074 0.000 2.370 359 S HA -0.193 4.267 4.470 -0.016 0.000 0.226 359 S C 2.270 176.947 174.600 0.130 0.000 1.033 359 S CA 1.316 59.581 58.200 0.108 0.000 1.011 359 S CB -0.307 62.962 63.200 0.115 0.000 0.852 359 S HN 0.502 nan 8.310 nan 0.000 0.457 360 A N 1.533 124.414 122.820 0.101 0.000 1.908 360 A HA -0.162 4.149 4.320 -0.016 0.000 0.218 360 A C 2.451 180.008 177.584 -0.045 0.000 1.181 360 A CA 2.269 54.275 52.037 -0.052 0.000 0.627 360 A CB -1.459 17.522 19.000 -0.032 0.000 0.818 360 A HN 0.662 nan 8.150 nan 0.000 0.445 361 T N -2.341 112.203 114.554 -0.016 0.000 2.867 361 T HA 0.104 4.445 4.350 -0.016 0.000 0.268 361 T C 1.919 176.624 174.700 0.008 0.000 1.057 361 T CA 1.644 63.709 62.100 -0.059 0.000 1.136 361 T CB -0.552 68.282 68.868 -0.056 0.000 0.874 361 T HN 0.571 nan 8.240 nan 0.000 0.466 362 A N 0.785 123.647 122.820 0.071 0.000 1.858 362 A HA -0.005 4.305 4.320 -0.016 0.000 0.216 362 A C 2.080 179.765 177.584 0.167 0.000 1.190 362 A CA 1.582 53.681 52.037 0.103 0.000 0.617 362 A CB -1.566 17.499 19.000 0.107 0.000 0.827 362 A HN 0.766 nan 8.150 nan 0.000 0.443 363 W N 0.615 121.899 121.300 -0.025 0.000 2.333 363 W HA -0.180 4.470 4.660 -0.016 0.000 0.316 363 W C 2.505 178.999 176.519 -0.042 0.000 1.215 363 W CA 2.604 59.928 57.345 -0.036 0.000 1.278 363 W CB -0.327 29.027 29.460 -0.177 0.000 1.154 363 W HN 0.367 nan 8.180 nan 0.000 0.486 364 A N 0.582 123.448 122.820 0.078 0.000 1.902 364 A HA -0.088 4.223 4.320 -0.016 0.000 0.217 364 A C 2.089 179.736 177.584 0.105 0.000 1.181 364 A CA 2.736 54.756 52.037 -0.029 0.000 0.623 364 A CB -1.583 17.337 19.000 -0.134 0.000 0.818 364 A HN 0.451 nan 8.150 nan 0.000 0.443 365 A N -0.466 122.430 122.820 0.126 0.000 1.877 365 A HA -0.146 4.164 4.320 -0.016 0.000 0.216 365 A C 2.288 179.982 177.584 0.183 0.000 1.186 365 A CA 1.908 54.101 52.037 0.260 0.000 0.620 365 A CB -0.589 18.580 19.000 0.282 0.000 0.822 365 A HN 0.535 nan 8.150 nan 0.000 0.443 366 M N -0.533 119.168 119.600 0.169 0.000 2.080 366 M HA -0.141 4.329 4.480 -0.016 0.000 0.260 366 M C 2.164 178.513 176.300 0.082 0.000 1.068 366 M CA 1.503 56.961 55.300 0.262 0.000 1.109 366 M CB -0.585 32.184 32.600 0.282 0.000 1.342 366 M HN 0.369 nan 8.290 nan 0.000 0.405 367 L N -0.213 120.935 121.223 -0.125 0.000 2.046 367 L HA -0.191 4.139 4.340 -0.016 0.000 0.208 367 L C 2.785 179.570 176.870 -0.142 0.000 1.077 367 L CA 1.665 56.374 54.840 -0.218 0.000 0.747 367 L CB -0.932 40.811 42.059 -0.527 0.000 0.896 367 L HN 0.448 nan 8.230 nan 0.000 0.432 368 S N -0.519 115.124 115.700 -0.095 0.000 2.453 368 S HA -0.074 4.386 4.470 -0.016 0.000 0.231 368 S C 1.825 176.328 174.600 -0.161 0.000 1.005 368 S CA 0.613 58.727 58.200 -0.143 0.000 0.949 368 S CB -0.238 62.854 63.200 -0.180 0.000 0.774 368 S HN 0.336 nan 8.310 nan 0.000 0.510 369 L N 1.080 122.196 121.223 -0.178 0.000 2.130 369 L HA 0.338 4.668 4.340 -0.016 0.000 0.200 369 L C 1.699 178.406 176.870 -0.272 0.000 1.075 369 L CA 0.673 55.311 54.840 -0.337 0.000 0.768 369 L CB -1.189 40.417 42.059 -0.755 0.000 0.933 369 L HN 0.623 nan 8.230 nan 0.000 0.451 370 G N 0.065 108.783 108.800 -0.136 0.000 2.894 370 G HA2 -0.295 3.655 3.960 -0.016 0.000 0.247 370 G HA3 -0.295 3.655 3.960 -0.016 0.000 0.247 370 G C 0.414 175.289 174.900 -0.041 0.000 1.442 370 G CA 0.253 45.340 45.100 -0.022 0.000 0.897 370 G HN 0.347 nan 8.290 nan 0.000 0.550 371 E N 0.517 120.721 120.200 0.006 0.000 2.085 371 E HA -0.178 4.162 4.350 -0.016 0.000 0.194 371 E C 2.461 178.890 176.600 -0.284 0.000 0.994 371 E CA 1.728 58.043 56.400 -0.142 0.000 0.801 371 E CB -0.137 29.645 29.700 0.136 0.000 0.743 371 E HN 0.833 nan 8.360 nan 0.000 0.453 372 E N 0.675 120.789 120.200 -0.144 0.000 2.110 372 E HA -0.146 4.194 4.350 -0.016 0.000 0.193 372 E C 2.187 178.664 176.600 -0.206 0.000 0.988 372 E CA 1.286 57.604 56.400 -0.136 0.000 0.804 372 E CB -0.395 29.255 29.700 -0.082 0.000 0.745 372 E HN 0.197 nan 8.360 nan 0.000 0.458 373 G N 0.187 108.829 108.800 -0.264 0.000 2.404 373 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.215 373 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.215 373 G C 1.135 175.797 174.900 -0.397 0.000 1.174 373 G CA 0.846 45.750 45.100 -0.328 0.000 0.780 373 G HN 0.330 nan 8.290 nan 0.000 0.537 374 Y N -0.348 119.691 120.300 -0.434 0.000 2.242 374 Y HA 0.012 4.552 4.550 -0.016 0.000 0.291 374 Y C 2.626 178.100 175.900 -0.710 0.000 1.137 374 Y CA 0.402 58.104 58.100 -0.664 0.000 1.181 374 Y CB -0.149 37.548 38.460 -1.272 0.000 0.989 374 Y HN 0.168 nan 8.280 nan 0.000 0.527 375 L N 0.457 121.364 121.223 -0.526 0.000 2.017 375 L HA -0.250 4.081 4.340 -0.016 0.000 0.208 375 L C 1.926 178.745 176.870 -0.085 0.000 1.073 375 L CA 2.159 56.895 54.840 -0.173 0.000 0.745 375 L CB -0.643 41.372 42.059 -0.073 0.000 0.894 375 L HN 0.178 nan 8.230 nan 0.000 0.432 376 D N -1.186 119.142 120.400 -0.120 0.000 2.117 376 D HA -0.171 4.459 4.640 -0.016 0.000 0.197 376 D C 2.139 178.385 176.300 -0.089 0.000 0.987 376 D CA 1.298 55.244 54.000 -0.090 0.000 0.829 376 D CB -0.006 40.728 40.800 -0.109 0.000 0.961 376 D HN 0.392 nan 8.370 nan 0.000 0.460 377 A N -0.562 122.194 122.820 -0.108 0.000 1.877 377 A HA -0.171 4.139 4.320 -0.016 0.000 0.216 377 A C 2.381 179.947 177.584 -0.030 0.000 1.186 377 A CA 2.310 54.298 52.037 -0.082 0.000 0.620 377 A CB -1.148 17.843 19.000 -0.014 0.000 0.822 377 A HN 0.328 nan 8.150 nan 0.000 0.443 378 T N -0.791 113.753 114.554 -0.018 0.000 2.746 378 T HA -0.148 4.192 4.350 -0.016 0.000 0.267 378 T C 2.033 176.670 174.700 -0.105 0.000 1.039 378 T CA 1.536 63.587 62.100 -0.082 0.000 1.142 378 T CB -0.244 68.623 68.868 -0.002 0.000 0.866 378 T HN 0.597 nan 8.240 nan 0.000 0.444 379 R N 1.038 121.514 120.500 -0.039 0.000 2.080 379 R HA -0.084 4.246 4.340 -0.016 0.000 0.236 379 R C 2.552 178.842 176.300 -0.017 0.000 1.137 379 R CA 1.512 57.610 56.100 -0.003 0.000 0.943 379 R CB -0.102 30.213 30.300 0.025 0.000 0.846 379 R HN 0.296 nan 8.270 nan 0.000 0.431 380 R N -0.030 120.450 120.500 -0.032 0.000 2.091 380 R HA -0.099 4.232 4.340 -0.016 0.000 0.238 380 R C 2.369 178.658 176.300 -0.019 0.000 1.136 380 R CA 1.849 57.934 56.100 -0.025 0.000 0.959 380 R CB -0.372 29.898 30.300 -0.048 0.000 0.856 380 R HN 0.324 nan 8.270 nan 0.000 0.437 381 I N 0.546 121.089 120.570 -0.045 0.000 2.252 381 I HA -0.253 3.907 4.170 -0.016 0.000 0.245 381 I C 2.025 178.112 176.117 -0.049 0.000 1.102 381 I CA 1.202 62.482 61.300 -0.033 0.000 1.385 381 I CB -0.088 37.856 38.000 -0.095 0.000 1.064 381 I HN 0.135 nan 8.210 nan 0.000 0.414 382 L N -0.281 120.864 121.223 -0.129 0.000 2.240 382 L HA -0.148 4.183 4.340 -0.016 0.000 0.211 382 L C 2.515 179.386 176.870 0.001 0.000 1.106 382 L CA 0.959 55.702 54.840 -0.162 0.000 0.793 382 L CB -0.476 41.269 42.059 -0.523 0.000 0.927 382 L HN 0.289 nan 8.230 nan 0.000 0.446 383 Q N -0.047 119.776 119.800 0.039 0.000 2.079 383 Q HA -0.157 4.173 4.340 -0.016 0.000 0.200 383 Q C 2.501 178.535 176.000 0.057 0.000 0.974 383 Q CA 1.527 57.377 55.803 0.078 0.000 0.840 383 Q CB -0.204 28.572 28.738 0.065 0.000 0.898 383 Q HN 0.547 nan 8.270 nan 0.000 0.430 384 A N 1.209 124.053 122.820 0.042 0.000 1.902 384 A HA -0.157 4.153 4.320 -0.016 0.000 0.217 384 A C 2.299 179.900 177.584 0.028 0.000 1.181 384 A CA 1.680 53.742 52.037 0.041 0.000 0.623 384 A CB -0.802 18.231 19.000 0.056 0.000 0.818 384 A HN 0.403 nan 8.150 nan 0.000 0.443 385 A N 0.030 122.872 122.820 0.036 0.000 1.877 385 A HA -0.194 4.116 4.320 -0.016 0.000 0.216 385 A C 1.794 179.398 177.584 0.034 0.000 1.186 385 A CA 1.897 53.952 52.037 0.030 0.000 0.620 385 A CB -0.650 18.396 19.000 0.076 0.000 0.822 385 A HN 0.464 nan 8.150 nan 0.000 0.443 386 D N -0.721 119.719 120.400 0.067 0.000 2.116 386 D HA -0.187 4.443 4.640 -0.016 0.000 0.193 386 D C 2.080 178.411 176.300 0.050 0.000 0.998 386 D CA 1.519 55.567 54.000 0.079 0.000 0.836 386 D CB -0.356 40.513 40.800 0.115 0.000 0.951 386 D HN 0.524 nan 8.370 nan 0.000 0.449 387 R N 0.309 120.836 120.500 0.046 0.000 2.073 387 R HA -0.087 4.243 4.340 -0.016 0.000 0.234 387 R C 2.531 178.851 176.300 0.033 0.000 1.134 387 R CA 0.792 56.916 56.100 0.040 0.000 0.952 387 R CB -0.516 29.810 30.300 0.042 0.000 0.850 387 R HN 0.177 nan 8.270 nan 0.000 0.433 388 L N 1.122 122.352 121.223 0.012 0.000 2.017 388 L HA -0.189 4.141 4.340 -0.016 0.000 0.208 388 L C 2.142 179.019 176.870 0.012 0.000 1.073 388 L CA 1.724 56.560 54.840 -0.006 0.000 0.745 388 L CB -0.159 41.822 42.059 -0.130 0.000 0.894 388 L HN 0.143 nan 8.230 nan 0.000 0.432 389 K N -0.407 119.992 120.400 -0.002 0.000 2.057 389 K HA -0.149 4.162 4.320 -0.016 0.000 0.207 389 K C 2.107 178.714 176.600 0.011 0.000 1.049 389 K CA 1.278 57.563 56.287 -0.002 0.000 0.931 389 K CB -0.332 32.165 32.500 -0.005 0.000 0.714 389 K HN 0.469 nan 8.250 nan 0.000 0.440 390 A N 1.235 124.067 122.820 0.021 0.000 1.933 390 A HA -0.114 4.196 4.320 -0.016 0.000 0.218 390 A C 2.401 179.999 177.584 0.024 0.000 1.175 390 A CA 1.986 54.035 52.037 0.021 0.000 0.628 390 A CB -1.157 17.858 19.000 0.025 0.000 0.814 390 A HN 0.441 nan 8.150 nan 0.000 0.444 391 G N -0.680 108.143 108.800 0.037 0.000 2.402 391 G HA2 -0.081 3.869 3.960 -0.016 0.000 0.216 391 G HA3 -0.081 3.869 3.960 -0.016 0.000 0.216 391 G C 1.501 176.426 174.900 0.042 0.000 1.162 391 G CA 1.182 46.309 45.100 0.046 0.000 0.777 391 G HN 0.315 nan 8.290 nan 0.000 0.539 392 V N 0.826 120.770 119.914 0.051 0.000 2.343 392 V HA -0.167 3.943 4.120 -0.016 0.000 0.247 392 V C 2.891 178.986 176.094 0.001 0.000 1.051 392 V CA 1.928 64.248 62.300 0.034 0.000 1.036 392 V CB -0.477 31.366 31.823 0.033 0.000 0.654 392 V HN 0.322 nan 8.190 nan 0.000 0.451 393 R N 0.261 120.759 120.500 -0.003 0.000 2.152 393 R HA -0.089 4.241 4.340 -0.016 0.000 0.232 393 R C 2.240 178.536 176.300 -0.007 0.000 1.117 393 R CA 1.320 57.414 56.100 -0.011 0.000 0.981 393 R CB -0.456 29.838 30.300 -0.009 0.000 0.870 393 R HN 0.545 nan 8.270 nan 0.000 0.451 394 A N 0.975 123.796 122.820 0.001 0.000 2.067 394 A HA 0.067 4.377 4.320 -0.016 0.000 0.217 394 A C 1.063 178.645 177.584 -0.003 0.000 1.156 394 A CA 0.275 52.312 52.037 0.001 0.000 0.683 394 A CB 0.047 19.052 19.000 0.007 0.000 0.808 394 A HN 0.092 nan 8.150 nan 0.000 0.455 395 I N 1.786 122.353 120.570 -0.005 0.000 2.337 395 I HA 0.182 4.342 4.170 -0.016 0.000 0.291 395 I C -2.350 173.758 176.117 -0.015 0.000 1.046 395 I CA -2.056 59.238 61.300 -0.011 0.000 1.324 395 I CB 1.151 39.142 38.000 -0.014 0.000 1.409 395 I HN 0.033 nan 8.210 nan 0.000 0.494 396 P HA 0.084 nan 4.420 nan 0.000 0.268 396 P C 0.221 177.508 177.300 -0.020 0.000 1.205 396 P CA 0.291 63.380 63.100 -0.017 0.000 0.771 396 P CB 0.752 32.444 31.700 -0.015 0.000 0.858 397 S N -1.191 114.494 115.700 -0.024 0.000 2.659 397 S HA -0.124 4.336 4.470 -0.016 0.000 0.264 397 S C 0.121 174.699 174.600 -0.037 0.000 1.310 397 S CA 0.618 58.801 58.200 -0.027 0.000 1.262 397 S CB -1.901 61.286 63.200 -0.022 0.000 1.548 397 S HN 0.366 nan 8.310 nan 0.000 0.657 398 L N 1.648 122.847 121.223 -0.041 0.000 2.330 398 L HA 0.719 5.049 4.340 -0.016 0.000 0.271 398 L C 0.084 176.911 176.870 -0.072 0.000 1.013 398 L CA -0.758 54.045 54.840 -0.061 0.000 0.816 398 L CB 1.692 43.719 42.059 -0.053 0.000 1.287 398 L HN 0.227 nan 8.230 nan 0.000 0.435 399 K N 1.089 121.426 120.400 -0.105 0.000 2.512 399 K HA 0.661 4.971 4.320 -0.016 0.000 0.263 399 K C -1.401 175.106 176.600 -0.154 0.000 0.966 399 K CA -0.849 55.375 56.287 -0.104 0.000 0.851 399 K CB 2.294 34.742 32.500 -0.087 0.000 1.395 399 K HN 0.368 nan 8.250 nan 0.000 0.440 400 I N 2.290 122.775 120.570 -0.142 0.000 2.385 400 I HA 0.208 4.368 4.170 -0.016 0.000 0.294 400 I C -0.215 175.766 176.117 -0.227 0.000 0.988 400 I CA -1.149 60.040 61.300 -0.185 0.000 1.265 400 I CB 1.206 39.125 38.000 -0.135 0.000 1.388 400 I HN 0.366 nan 8.210 nan 0.000 0.480 401 L N 6.316 127.318 121.223 -0.367 0.000 2.315 401 L HA 0.430 4.760 4.340 -0.016 0.000 0.283 401 L C 1.000 177.619 176.870 -0.419 0.000 1.089 401 L CA 0.003 54.468 54.840 -0.624 0.000 0.833 401 L CB -0.011 41.304 42.059 -1.240 0.000 1.170 401 L HN 0.978 nan 8.230 nan 0.000 0.442 402 G N 3.609 112.319 108.800 -0.151 0.000 2.562 402 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.250 402 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.250 402 G C -0.307 174.575 174.900 -0.032 0.000 1.269 402 G CA 0.082 45.189 45.100 0.012 0.000 0.919 402 G HN 0.743 nan 8.290 nan 0.000 0.574 403 D N 1.575 121.967 120.400 -0.014 0.000 2.607 403 D HA 0.485 5.116 4.640 -0.016 0.000 0.318 403 D C -1.685 174.600 176.300 -0.025 0.000 1.212 403 D CA -0.965 53.026 54.000 -0.014 0.000 0.861 403 D CB 0.496 41.301 40.800 0.008 0.000 1.064 403 D HN 0.413 nan 8.370 nan 0.000 0.500 404 P HA 0.171 nan 4.420 nan 0.000 0.277 404 P C 0.883 178.155 177.300 -0.046 0.000 1.240 404 P CA -0.508 62.531 63.100 -0.102 0.000 0.798 404 P CB 2.001 33.597 31.700 -0.174 0.000 0.979 405 L N 0.515 121.730 121.223 -0.015 0.000 2.162 405 L HA 0.065 4.395 4.340 -0.016 0.000 0.205 405 L C 1.677 178.680 176.870 0.222 0.000 1.086 405 L CA 1.265 56.190 54.840 0.141 0.000 0.778 405 L CB -0.281 41.939 42.059 0.268 0.000 0.928 405 L HN 0.677 nan 8.230 nan 0.000 0.446 406 W N -3.866 117.354 121.300 -0.134 0.000 1.425 406 W HA 0.345 4.998 4.660 -0.012 0.000 0.185 406 W C -0.788 175.657 176.519 -0.122 0.000 0.771 406 W CA -0.357 56.909 57.345 -0.131 0.000 0.826 406 W CB 0.064 29.433 29.460 -0.151 0.000 0.831 406 W HN -0.409 nan 8.180 nan 0.000 0.503 407 V N 5.409 124.859 119.914 -0.773 0.000 2.318 407 V HA 0.294 4.404 4.120 -0.016 0.000 0.271 407 V C -0.093 175.741 176.094 -0.434 0.000 1.030 407 V CA -0.443 61.465 62.300 -0.653 0.000 0.844 407 V CB 0.612 31.949 31.823 -0.811 0.000 1.015 407 V HN -0.014 nan 8.190 nan 0.000 0.460 408 I N 4.643 125.021 120.570 -0.319 0.000 2.328 408 I HA 0.541 4.701 4.170 -0.016 0.000 0.287 408 I C 0.552 176.574 176.117 -0.159 0.000 1.012 408 I CA -0.479 60.694 61.300 -0.212 0.000 1.195 408 I CB 1.291 39.185 38.000 -0.176 0.000 1.350 408 I HN 0.572 nan 8.210 nan 0.000 0.464 409 A N 6.860 129.591 122.820 -0.148 0.000 2.276 409 A HA 0.594 4.904 4.320 -0.016 0.000 0.300 409 A C -0.178 177.214 177.584 -0.321 0.000 1.235 409 A CA -0.477 51.472 52.037 -0.146 0.000 0.867 409 A CB 1.051 20.041 19.000 -0.017 0.000 1.137 409 A HN 0.642 nan 8.150 nan 0.000 0.527 410 V N 1.693 121.287 119.914 -0.532 0.000 2.628 410 V HA 0.940 5.050 4.120 -0.016 0.000 0.306 410 V C -0.048 175.714 176.094 -0.554 0.000 1.045 410 V CA 0.170 62.129 62.300 -0.568 0.000 0.905 410 V CB 1.251 32.724 31.823 -0.583 0.000 0.997 410 V HN 1.683 nan 8.190 nan 0.000 0.436 411 A N 4.033 126.645 122.820 -0.347 0.000 2.486 411 A HA 0.954 5.264 4.320 -0.016 0.000 0.289 411 A C -0.471 177.009 177.584 -0.173 0.000 1.176 411 A CA -0.303 51.581 52.037 -0.255 0.000 0.757 411 A CB 2.048 20.916 19.000 -0.221 0.000 1.337 411 A HN 1.694 nan 8.150 nan 0.000 0.423 412 S N -0.790 114.829 115.700 -0.134 0.000 2.619 412 S HA 0.425 4.885 4.470 -0.016 0.000 0.280 412 S C -0.689 173.867 174.600 -0.073 0.000 1.150 412 S CA -0.556 57.590 58.200 -0.089 0.000 0.978 412 S CB 1.217 64.378 63.200 -0.065 0.000 1.041 412 S HN 0.541 nan 8.310 nan 0.000 0.485 413 D N 3.205 123.573 120.400 -0.055 0.000 2.234 413 D HA 0.024 4.654 4.640 -0.016 0.000 0.205 413 D C 1.102 177.383 176.300 -0.032 0.000 0.962 413 D CA 1.147 55.123 54.000 -0.040 0.000 0.855 413 D CB 0.382 41.163 40.800 -0.031 0.000 0.951 413 D HN 0.668 nan 8.370 nan 0.000 0.500 414 E N -0.516 119.666 120.200 -0.030 0.000 2.251 414 E HA 0.211 4.551 4.350 -0.016 0.000 0.194 414 E C 0.453 177.043 176.600 -0.018 0.000 0.964 414 E CA 0.237 56.625 56.400 -0.021 0.000 0.868 414 E CB 0.624 30.312 29.700 -0.019 0.000 0.828 414 E HN 0.141 nan 8.360 nan 0.000 0.481 415 L N 0.841 122.051 121.223 -0.022 0.000 2.319 415 L HA 0.398 4.729 4.340 -0.016 0.000 0.267 415 L C -0.063 176.795 176.870 -0.021 0.000 1.011 415 L CA -1.312 53.521 54.840 -0.012 0.000 0.818 415 L CB 0.962 43.018 42.059 -0.005 0.000 1.316 415 L HN -0.079 nan 8.230 nan 0.000 0.432 416 N N 1.459 120.159 118.700 -0.000 0.000 2.400 416 N HA -0.019 4.711 4.740 -0.016 0.000 0.267 416 N C 0.618 176.117 175.510 -0.018 0.000 1.208 416 N CA 0.151 53.200 53.050 -0.002 0.000 0.951 416 N CB 0.547 39.069 38.487 0.058 0.000 1.227 416 N HN 0.604 nan 8.380 nan 0.000 0.488 417 I N 4.906 125.405 120.570 -0.119 0.000 2.454 417 I HA -0.220 3.940 4.170 -0.016 0.000 0.254 417 I C 0.812 176.932 176.117 0.005 0.000 1.156 417 I CA 1.377 62.627 61.300 -0.084 0.000 1.433 417 I CB -0.253 37.631 38.000 -0.193 0.000 1.082 417 I HN 0.514 nan 8.210 nan 0.000 0.432 418 Y N -0.339 120.007 120.300 0.077 0.000 2.293 418 Y HA -0.173 4.369 4.550 -0.013 0.000 0.291 418 Y C 2.595 178.529 175.900 0.056 0.000 1.137 418 Y CA 1.316 59.453 58.100 0.062 0.000 1.202 418 Y CB -0.980 37.541 38.460 0.102 0.000 0.990 418 Y HN 0.291 nan 8.280 nan 0.000 0.537 419 Q N 0.075 119.989 119.800 0.190 0.000 2.187 419 Q HA -0.048 4.282 4.340 -0.016 0.000 0.199 419 Q C 2.099 178.138 176.000 0.065 0.000 0.957 419 Q CA 1.072 56.945 55.803 0.117 0.000 0.857 419 Q CB -0.366 28.430 28.738 0.096 0.000 0.929 419 Q HN 0.280 nan 8.270 nan 0.000 0.453 420 V N 0.836 120.785 119.914 0.058 0.000 2.332 420 V HA -0.300 3.811 4.120 -0.016 0.000 0.248 420 V C 2.357 178.404 176.094 -0.079 0.000 1.055 420 V CA 2.132 64.442 62.300 0.018 0.000 1.038 420 V CB -0.680 31.190 31.823 0.078 0.000 0.651 420 V HN 0.550 nan 8.190 nan 0.000 0.450 421 M N 0.133 119.683 119.600 -0.083 0.000 2.117 421 M HA -0.216 4.254 4.480 -0.016 0.000 0.262 421 M C 2.206 178.437 176.300 -0.116 0.000 1.065 421 M CA 2.377 57.517 55.300 -0.267 0.000 1.114 421 M CB -0.159 32.356 32.600 -0.141 0.000 1.361 421 M HN 0.381 nan 8.290 nan 0.000 0.408 422 E N 0.575 120.777 120.200 0.003 0.000 2.110 422 E HA -0.206 4.135 4.350 -0.016 0.000 0.193 422 E C 1.730 178.339 176.600 0.014 0.000 0.988 422 E CA 1.602 58.024 56.400 0.035 0.000 0.804 422 E CB -0.134 29.608 29.700 0.069 0.000 0.745 422 E HN 0.502 nan 8.360 nan 0.000 0.458 423 E N -0.210 119.988 120.200 -0.003 0.000 2.110 423 E HA -0.157 4.183 4.350 -0.016 0.000 0.193 423 E C 1.952 178.554 176.600 0.004 0.000 0.988 423 E CA 1.011 57.410 56.400 -0.002 0.000 0.804 423 E CB -0.217 29.479 29.700 -0.008 0.000 0.745 423 E HN 0.415 nan 8.360 nan 0.000 0.458 424 M N 0.153 119.725 119.600 -0.047 0.000 2.132 424 M HA -0.041 4.429 4.480 -0.016 0.000 0.263 424 M C 2.387 178.803 176.300 0.194 0.000 1.065 424 M CA 1.137 56.451 55.300 0.024 0.000 1.122 424 M CB -1.144 31.314 32.600 -0.238 0.000 1.365 424 M HN 0.023 nan 8.290 nan 0.000 0.411 425 A N 0.486 123.363 122.820 0.095 0.000 1.978 425 A HA -0.046 4.264 4.320 -0.016 0.000 0.220 425 A C 2.394 180.007 177.584 0.048 0.000 1.170 425 A CA 1.943 54.038 52.037 0.096 0.000 0.636 425 A CB -1.448 17.592 19.000 0.066 0.000 0.810 425 A HN 0.546 nan 8.150 nan 0.000 0.448 426 G N -1.050 107.774 108.800 0.040 0.000 2.470 426 G HA2 -0.152 3.798 3.960 -0.016 0.000 0.220 426 G HA3 -0.152 3.798 3.960 -0.016 0.000 0.220 426 G C 1.414 176.317 174.900 0.004 0.000 1.121 426 G CA 0.436 45.542 45.100 0.011 0.000 0.766 426 G HN 0.430 nan 8.290 nan 0.000 0.553 427 R N -0.032 120.505 120.500 0.061 0.000 2.359 427 R HA 0.212 4.543 4.340 -0.016 0.000 0.231 427 R C 1.648 177.873 176.300 -0.125 0.000 0.913 427 R CA 0.591 56.728 56.100 0.062 0.000 1.075 427 R CB 0.184 30.630 30.300 0.244 0.000 1.087 427 R HN 0.408 nan 8.270 nan 0.000 0.515 428 G N 0.224 108.902 108.800 -0.204 0.000 2.213 428 G HA2 -0.219 3.732 3.960 -0.016 0.000 0.226 428 G HA3 -0.219 3.732 3.960 -0.016 0.000 0.226 428 G C -0.351 174.336 174.900 -0.356 0.000 0.992 428 G CA -0.418 44.354 45.100 -0.546 0.000 0.632 428 G HN 0.268 nan 8.290 nan 0.000 0.511 429 W N 2.194 123.553 121.300 0.098 0.000 2.216 429 W HA 0.678 5.331 4.660 -0.012 0.000 0.326 429 W C 0.743 177.333 176.519 0.118 0.000 1.319 429 W CA -0.458 57.020 57.345 0.222 0.000 1.213 429 W CB 0.542 30.112 29.460 0.185 0.000 1.171 429 W HN -0.069 nan 8.180 nan 0.000 0.557 430 R N 4.910 125.644 120.500 0.390 0.000 2.335 430 R HA 0.409 4.739 4.340 -0.016 0.000 0.302 430 R C -0.815 175.649 176.300 0.274 0.000 1.147 430 R CA -0.590 55.665 56.100 0.259 0.000 1.111 430 R CB 0.014 30.439 30.300 0.209 0.000 1.122 430 R HN 0.511 nan 8.270 nan 0.000 0.557 431 L N 1.299 122.644 121.223 0.205 0.000 2.365 431 L HA 0.467 4.797 4.340 -0.016 0.000 0.267 431 L C 0.422 177.358 176.870 0.111 0.000 1.033 431 L CA -1.078 53.871 54.840 0.181 0.000 0.802 431 L CB 1.030 43.130 42.059 0.068 0.000 1.267 431 L HN 0.306 nan 8.230 nan 0.000 0.457 432 N N 0.810 119.560 118.700 0.084 0.000 2.425 432 N HA 0.259 4.989 4.740 -0.016 0.000 0.268 432 N C -0.233 175.183 175.510 -0.157 0.000 0.991 432 N CA -0.244 52.758 53.050 -0.080 0.000 0.931 432 N CB 1.887 40.219 38.487 -0.258 0.000 1.130 432 N HN 0.766 nan 8.380 nan 0.000 0.493 433 G N 2.056 110.704 108.800 -0.253 0.000 2.355 433 G HA2 0.452 4.402 3.960 -0.016 0.000 0.276 433 G HA3 0.452 4.402 3.960 -0.016 0.000 0.276 433 G C 0.092 174.845 174.900 -0.245 0.000 1.198 433 G CA -0.298 44.531 45.100 -0.452 0.000 0.876 433 G HN 0.417 nan 8.290 nan 0.000 0.478 434 L N 1.988 123.156 121.223 -0.092 0.000 2.304 434 L HA 0.689 5.019 4.340 -0.016 0.000 0.268 434 L C 0.439 177.362 176.870 0.088 0.000 1.010 434 L CA -1.204 53.585 54.840 -0.085 0.000 0.813 434 L CB 2.156 44.197 42.059 -0.031 0.000 1.315 434 L HN 0.806 nan 8.230 nan 0.000 0.445 435 H N -0.958 118.200 119.070 0.146 0.000 2.960 435 H HA 0.510 5.055 4.556 -0.019 0.000 0.338 435 H C -0.804 174.604 175.328 0.133 0.000 1.261 435 H CA -1.193 54.962 56.048 0.179 0.000 1.136 435 H CB 1.467 31.352 29.762 0.204 0.000 1.875 435 H HN 0.443 nan 8.280 nan 0.000 0.550 436 R N 0.331 121.018 120.500 0.311 0.000 3.205 436 R HA -0.116 4.215 4.340 -0.016 0.000 0.249 436 R C -2.548 173.897 176.300 0.241 0.000 0.937 436 R CA 0.336 56.560 56.100 0.207 0.000 0.641 436 R CB -1.701 28.707 30.300 0.180 0.000 1.114 436 R HN 0.544 nan 8.270 nan 0.000 0.451 437 P HA 0.421 nan 4.420 nan 0.000 0.286 437 P C -2.671 174.698 177.300 0.114 0.000 1.292 437 P CA -2.265 60.915 63.100 0.134 0.000 0.842 437 P CB 0.560 32.309 31.700 0.081 0.000 1.207 438 P HA 0.322 nan 4.420 nan 0.000 0.264 438 P C -0.731 176.457 177.300 -0.188 0.000 1.193 438 P CA 0.821 63.867 63.100 -0.090 0.000 0.763 438 P CB -0.062 31.449 31.700 -0.315 0.000 0.810 439 A N 2.834 125.555 122.820 -0.165 0.000 2.515 439 A HA 0.691 5.002 4.320 -0.016 0.000 0.292 439 A C -1.630 175.929 177.584 -0.040 0.000 1.065 439 A CA -0.643 51.290 52.037 -0.175 0.000 0.641 439 A CB 0.606 19.507 19.000 -0.166 0.000 1.306 439 A HN 0.422 nan 8.150 nan 0.000 0.441 440 F N -0.222 119.682 119.950 -0.077 0.000 2.579 440 F HA 0.906 5.429 4.527 -0.007 0.000 0.324 440 F C -0.282 175.535 175.800 0.030 0.000 1.058 440 F CA -0.380 57.585 58.000 -0.058 0.000 0.944 440 F CB 1.214 40.186 39.000 -0.047 0.000 1.245 440 F HN 0.957 nan 8.300 nan 0.000 0.477 441 H N 0.155 119.336 119.070 0.184 0.000 2.797 441 H HA 0.809 5.354 4.556 -0.019 0.000 0.372 441 H C -1.758 173.680 175.328 0.183 0.000 1.168 441 H CA -1.448 54.648 56.048 0.080 0.000 1.163 441 H CB 2.210 31.960 29.762 -0.020 0.000 1.778 441 H HN 0.859 nan 8.280 nan 0.000 0.551 442 V N 0.334 120.402 119.914 0.256 0.000 2.407 442 V HA 0.734 4.845 4.120 -0.016 0.000 0.291 442 V C 0.077 176.082 176.094 -0.148 0.000 1.018 442 V CA -0.643 61.703 62.300 0.077 0.000 0.842 442 V CB 0.594 32.315 31.823 -0.171 0.000 0.996 442 V HN 0.967 nan 8.190 nan 0.000 0.426 443 A N 6.648 129.421 122.820 -0.078 0.000 2.316 443 A HA 0.732 5.042 4.320 -0.016 0.000 0.311 443 A C 0.000 177.680 177.584 0.160 0.000 1.339 443 A CA -0.505 51.505 52.037 -0.046 0.000 0.960 443 A CB -0.121 18.912 19.000 0.054 0.000 1.152 443 A HN 0.985 nan 8.150 nan 0.000 0.547 444 L N 2.865 124.205 121.223 0.197 0.000 2.416 444 L HA 0.374 4.704 4.340 -0.016 0.000 0.272 444 L C 1.219 178.466 176.870 0.628 0.000 1.161 444 L CA 0.048 55.091 54.840 0.339 0.000 0.845 444 L CB 0.748 42.922 42.059 0.191 0.000 1.119 444 L HN 0.876 nan 8.230 nan 0.000 0.464 445 T N -1.282 113.683 114.554 0.685 0.000 2.724 445 T HA 0.336 4.676 4.350 -0.016 0.000 0.274 445 T C 0.738 175.552 174.700 0.191 0.000 0.984 445 T CA -0.870 61.471 62.100 0.402 0.000 1.024 445 T CB 0.852 69.773 68.868 0.090 0.000 1.320 445 T HN 0.221 nan 8.240 nan 0.000 0.555 446 L N 0.617 121.884 121.223 0.075 0.000 2.131 446 L HA 0.082 4.413 4.340 -0.016 0.000 0.210 446 L C 2.803 179.599 176.870 -0.123 0.000 1.092 446 L CA 1.401 56.181 54.840 -0.099 0.000 0.759 446 L CB -1.244 40.599 42.059 -0.360 0.000 0.903 446 L HN 0.609 nan 8.230 nan 0.000 0.435 447 R N -0.745 119.644 120.500 -0.185 0.000 2.159 447 R HA -0.152 4.178 4.340 -0.016 0.000 0.237 447 R C 1.745 177.886 176.300 -0.265 0.000 1.131 447 R CA 1.180 57.137 56.100 -0.238 0.000 0.982 447 R CB -0.830 29.303 30.300 -0.279 0.000 0.868 447 R HN 0.587 nan 8.270 nan 0.000 0.453 448 H N -1.207 117.894 119.070 0.052 0.000 2.539 448 H HA 0.053 4.601 4.556 -0.015 0.000 0.269 448 H C 1.503 176.850 175.328 0.031 0.000 0.980 448 H CA 1.063 57.143 56.048 0.055 0.000 1.152 448 H CB 0.402 30.201 29.762 0.062 0.000 1.407 448 H HN 0.217 nan 8.280 nan 0.000 0.564 449 T N -2.151 112.444 114.554 0.069 0.000 3.086 449 T HA 0.030 4.371 4.350 -0.016 0.000 0.250 449 T C 0.755 175.462 174.700 0.011 0.000 1.074 449 T CA -0.253 61.868 62.100 0.036 0.000 0.988 449 T CB 0.280 69.147 68.868 -0.002 0.000 0.988 449 T HN 0.053 nan 8.240 nan 0.000 0.530 450 E N 2.979 123.181 120.200 0.002 0.000 2.404 450 E HA 0.248 4.588 4.350 -0.016 0.000 0.261 450 E C -2.459 174.149 176.600 0.013 0.000 1.074 450 E CA -2.381 54.016 56.400 -0.005 0.000 0.917 450 E CB 0.128 29.816 29.700 -0.020 0.000 0.965 450 E HN 0.243 nan 8.360 nan 0.000 0.433 451 P HA 0.015 nan 4.420 nan 0.000 0.262 451 P C 0.719 178.035 177.300 0.027 0.000 1.182 451 P CA 1.064 64.174 63.100 0.017 0.000 0.761 451 P CB 0.362 32.068 31.700 0.010 0.000 0.795 452 G N 1.526 110.352 108.800 0.043 0.000 2.253 452 G HA2 -0.322 3.628 3.960 -0.016 0.000 0.251 452 G HA3 -0.322 3.628 3.960 -0.016 0.000 0.251 452 G C 1.033 175.988 174.900 0.092 0.000 0.998 452 G CA 0.269 45.404 45.100 0.058 0.000 0.621 452 G HN 0.394 nan 8.290 nan 0.000 0.524 453 V N 0.683 120.654 119.914 0.095 0.000 2.295 453 V HA -0.169 3.941 4.120 -0.016 0.000 0.246 453 V C 2.884 179.137 176.094 0.264 0.000 1.049 453 V CA 2.231 64.629 62.300 0.162 0.000 1.024 453 V CB -0.654 31.261 31.823 0.152 0.000 0.648 453 V HN 0.362 nan 8.190 nan 0.000 0.447 454 V N 0.274 120.296 119.914 0.181 0.000 2.427 454 V HA -0.229 3.881 4.120 -0.016 0.000 0.248 454 V C 2.265 178.476 176.094 0.194 0.000 1.051 454 V CA 2.069 64.462 62.300 0.156 0.000 1.048 454 V CB -0.677 31.195 31.823 0.082 0.000 0.666 454 V HN 0.567 nan 8.190 nan 0.000 0.456 455 D N -0.305 120.189 120.400 0.157 0.000 2.144 455 D HA -0.159 4.471 4.640 -0.016 0.000 0.200 455 D C 2.272 178.674 176.300 0.170 0.000 0.978 455 D CA 1.124 55.206 54.000 0.136 0.000 0.833 455 D CB -0.238 40.621 40.800 0.098 0.000 0.961 455 D HN 0.346 nan 8.370 nan 0.000 0.470 456 R N -0.315 120.323 120.500 0.230 0.000 2.075 456 R HA -0.135 4.195 4.340 -0.016 0.000 0.232 456 R C 2.281 178.822 176.300 0.401 0.000 1.126 456 R CA 0.757 57.039 56.100 0.303 0.000 0.963 456 R CB -0.455 30.036 30.300 0.318 0.000 0.858 456 R HN 0.124 nan 8.270 nan 0.000 0.435 457 F N 1.315 121.409 119.950 0.240 0.000 2.069 457 F HA -0.208 4.307 4.527 -0.019 0.000 0.298 457 F C 1.807 177.498 175.800 -0.181 0.000 1.113 457 F CA 1.664 59.513 58.000 -0.252 0.000 1.214 457 F CB -0.235 38.468 39.000 -0.496 0.000 0.978 457 F HN -0.014 nan 8.300 nan 0.000 0.474 458 L N -0.218 121.056 121.223 0.085 0.000 2.093 458 L HA -0.165 4.165 4.340 -0.016 0.000 0.208 458 L C 2.792 179.626 176.870 -0.061 0.000 1.085 458 L CA 1.060 55.899 54.840 -0.002 0.000 0.755 458 L CB -1.218 40.900 42.059 0.098 0.000 0.904 458 L HN 0.259 nan 8.230 nan 0.000 0.435 459 A N -0.109 122.715 122.820 0.006 0.000 1.902 459 A HA -0.217 4.093 4.320 -0.016 0.000 0.217 459 A C 1.919 179.494 177.584 -0.015 0.000 1.181 459 A CA 1.926 53.972 52.037 0.015 0.000 0.623 459 A CB -0.467 18.571 19.000 0.063 0.000 0.818 459 A HN 0.327 nan 8.150 nan 0.000 0.443 460 D N -0.302 120.084 120.400 -0.023 0.000 2.144 460 D HA -0.090 4.540 4.640 -0.016 0.000 0.200 460 D C 1.878 178.070 176.300 -0.181 0.000 0.978 460 D CA 0.635 54.616 54.000 -0.031 0.000 0.833 460 D CB -0.258 40.619 40.800 0.129 0.000 0.961 460 D HN 0.373 nan 8.370 nan 0.000 0.470 461 L N 0.442 121.449 121.223 -0.361 0.000 2.072 461 L HA -0.174 4.156 4.340 -0.016 0.000 0.205 461 L C 2.227 178.999 176.870 -0.164 0.000 1.079 461 L CA 1.149 55.771 54.840 -0.363 0.000 0.752 461 L CB -0.115 41.626 42.059 -0.529 0.000 0.906 461 L HN 0.040 nan 8.230 nan 0.000 0.436 462 Q N -0.275 119.456 119.800 -0.116 0.000 2.061 462 Q HA -0.255 4.076 4.340 -0.016 0.000 0.204 462 Q C 1.750 177.727 176.000 -0.038 0.000 0.984 462 Q CA 2.059 57.828 55.803 -0.055 0.000 0.846 462 Q CB -0.099 28.620 28.738 -0.032 0.000 0.902 462 Q HN 0.465 nan 8.270 nan 0.000 0.421 463 D N 0.249 120.629 120.400 -0.034 0.000 2.117 463 D HA -0.134 4.496 4.640 -0.016 0.000 0.197 463 D C 1.774 178.066 176.300 -0.013 0.000 0.987 463 D CA 1.334 55.327 54.000 -0.012 0.000 0.829 463 D CB -0.292 40.510 40.800 0.003 0.000 0.961 463 D HN 0.290 nan 8.370 nan 0.000 0.460 464 A N 0.567 123.363 122.820 -0.040 0.000 1.883 464 A HA -0.159 4.151 4.320 -0.016 0.000 0.217 464 A C 2.540 180.116 177.584 -0.014 0.000 1.186 464 A CA 1.424 53.440 52.037 -0.035 0.000 0.624 464 A CB -0.840 18.108 19.000 -0.087 0.000 0.822 464 A HN 0.152 nan 8.150 nan 0.000 0.444 465 V N -0.162 119.738 119.914 -0.023 0.000 2.343 465 V HA -0.248 3.862 4.120 -0.016 0.000 0.247 465 V C 3.060 179.153 176.094 -0.002 0.000 1.051 465 V CA 1.953 64.248 62.300 -0.009 0.000 1.036 465 V CB -1.242 30.571 31.823 -0.016 0.000 0.654 465 V HN 0.634 nan 8.190 nan 0.000 0.451 466 A N -0.249 122.568 122.820 -0.004 0.000 1.877 466 A HA -0.318 3.993 4.320 -0.016 0.000 0.216 466 A C 2.196 179.788 177.584 0.014 0.000 1.186 466 A CA 2.270 54.306 52.037 -0.001 0.000 0.620 466 A CB -0.593 18.407 19.000 0.000 0.000 0.822 466 A HN 0.565 nan 8.150 nan 0.000 0.443 467 Q N -0.013 119.810 119.800 0.039 0.000 2.096 467 Q HA -0.119 4.212 4.340 -0.016 0.000 0.204 467 Q C 1.785 177.857 176.000 0.121 0.000 0.982 467 Q CA 2.401 58.262 55.803 0.097 0.000 0.850 467 Q CB -0.596 28.194 28.738 0.086 0.000 0.901 467 Q HN 0.333 nan 8.270 nan 0.000 0.422 468 V N 0.613 120.568 119.914 0.068 0.000 2.427 468 V HA -0.177 3.933 4.120 -0.016 0.000 0.248 468 V C 2.503 178.618 176.094 0.034 0.000 1.051 468 V CA 2.002 64.342 62.300 0.066 0.000 1.048 468 V CB -0.683 31.168 31.823 0.045 0.000 0.666 468 V HN 0.402 nan 8.190 nan 0.000 0.456 469 R N 0.334 120.836 120.500 0.003 0.000 2.096 469 R HA -0.161 4.170 4.340 -0.016 0.000 0.235 469 R C 2.250 178.505 176.300 -0.075 0.000 1.127 469 R CA 1.614 57.698 56.100 -0.026 0.000 0.968 469 R CB -0.359 29.924 30.300 -0.027 0.000 0.861 469 R HN 0.499 nan 8.270 nan 0.000 0.440 470 A N -0.081 122.666 122.820 -0.123 0.000 1.969 470 A HA -0.114 4.197 4.320 -0.016 0.000 0.218 470 A C 0.122 177.336 177.584 -0.616 0.000 1.169 470 A CA 1.195 53.020 52.037 -0.353 0.000 0.635 470 A CB -0.155 18.608 19.000 -0.394 0.000 0.810 470 A HN 0.539 nan 8.150 nan 0.000 0.445 471 H N -1.710 117.364 119.070 0.006 0.000 2.429 471 H HA 0.247 4.793 4.556 -0.017 0.000 0.231 471 H C -2.226 173.109 175.328 0.012 0.000 1.416 471 H CA -1.316 54.737 56.048 0.008 0.000 1.443 471 H CB 0.716 30.484 29.762 0.009 0.000 1.591 471 H HN 0.214 nan 8.280 nan 0.000 0.507 472 P HA -0.137 nan 4.420 nan 0.000 0.225 472 P C 0.992 178.329 177.300 0.062 0.000 1.148 472 P CA 0.983 64.113 63.100 0.051 0.000 0.779 472 P CB 0.721 32.433 31.700 0.021 0.000 0.780 473 E N -0.328 119.916 120.200 0.073 0.000 2.447 473 E HA 0.039 4.379 4.350 -0.016 0.000 0.195 473 E C 0.879 177.518 176.600 0.065 0.000 1.028 473 E CA -0.057 56.380 56.400 0.062 0.000 0.876 473 E CB -0.223 29.509 29.700 0.053 0.000 0.885 473 E HN 0.115 nan 8.360 nan 0.000 0.500 474 K N 0.829 121.277 120.400 0.080 0.000 2.451 474 K HA 0.240 4.551 4.320 -0.016 0.000 0.280 474 K C -1.116 175.517 176.600 0.055 0.000 1.020 474 K CA 0.338 56.658 56.287 0.055 0.000 1.008 474 K CB 0.458 32.989 32.500 0.051 0.000 0.917 474 K HN 0.019 nan 8.250 nan 0.000 0.478 475 A N 3.543 126.389 122.820 0.042 0.000 2.476 475 A HA 0.377 4.687 4.320 -0.016 0.000 0.280 475 A C -0.734 176.870 177.584 0.033 0.000 1.081 475 A CA -0.715 51.354 52.037 0.053 0.000 0.753 475 A CB 1.127 20.165 19.000 0.062 0.000 1.248 475 A HN 0.797 nan 8.150 nan 0.000 0.424 476 T N -0.880 113.694 114.554 0.033 0.000 2.887 476 T HA 0.849 5.189 4.350 -0.016 0.000 0.292 476 T C 1.015 175.727 174.700 0.020 0.000 1.087 476 T CA 0.306 62.415 62.100 0.016 0.000 1.009 476 T CB 1.201 70.072 68.868 0.004 0.000 1.203 476 T HN 2.412 nan 8.240 nan 0.000 0.518 477 G N 1.369 110.171 108.800 0.004 0.000 2.665 477 G HA2 -0.371 3.579 3.960 -0.016 0.000 0.326 477 G HA3 -0.371 3.579 3.960 -0.016 0.000 0.326 477 G C 0.833 175.728 174.900 -0.009 0.000 1.231 477 G CA 1.096 46.196 45.100 -0.000 0.000 0.992 477 G HN 0.953 nan 8.290 nan 0.000 0.549 478 M N 1.899 121.507 119.600 0.013 0.000 2.506 478 M HA 0.503 4.974 4.480 -0.016 0.000 0.260 478 M C 2.704 179.027 176.300 0.038 0.000 1.104 478 M CA 1.970 57.259 55.300 -0.018 0.000 1.112 478 M CB -0.597 32.042 32.600 0.064 0.000 1.401 478 M HN 0.941 nan 8.290 nan 0.000 0.473 479 A N 0.923 123.809 122.820 0.109 0.000 1.908 479 A HA -0.096 4.214 4.320 -0.016 0.000 0.218 479 A C -0.441 177.187 177.584 0.073 0.000 1.181 479 A CA 1.655 53.788 52.037 0.159 0.000 0.627 479 A CB -2.089 17.009 19.000 0.164 0.000 0.818 479 A HN 0.412 nan 8.150 nan 0.000 0.445 480 P HA -0.015 nan 4.420 nan 0.000 0.225 480 P C 1.480 178.736 177.300 -0.074 0.000 1.156 480 P CA 0.720 63.817 63.100 -0.004 0.000 0.787 480 P CB -0.035 31.661 31.700 -0.007 0.000 0.802 481 V N -1.403 118.421 119.914 -0.149 0.000 2.307 481 V HA -0.248 3.862 4.120 -0.016 0.000 0.245 481 V C 2.101 177.994 176.094 -0.335 0.000 1.045 481 V CA 1.791 63.931 62.300 -0.266 0.000 1.024 481 V CB -1.455 30.130 31.823 -0.395 0.000 0.651 481 V HN 0.024 nan 8.190 nan 0.000 0.449 482 Y N 1.497 121.601 120.300 -0.327 0.000 2.224 482 Y HA -0.060 4.482 4.550 -0.014 0.000 0.289 482 Y C 2.549 178.102 175.900 -0.579 0.000 1.146 482 Y CA 1.389 59.141 58.100 -0.581 0.000 1.182 482 Y CB -1.186 36.632 38.460 -1.070 0.000 0.983 482 Y HN 0.253 nan 8.280 nan 0.000 0.524 483 G N -0.520 108.130 108.800 -0.251 0.000 2.421 483 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.216 483 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.216 483 G C 1.682 176.601 174.900 0.032 0.000 1.171 483 G CA 1.050 46.169 45.100 0.032 0.000 0.775 483 G HN 0.282 nan 8.290 nan 0.000 0.543 484 M N 0.805 120.392 119.600 -0.021 0.000 2.086 484 M HA -0.021 4.449 4.480 -0.016 0.000 0.261 484 M C 3.085 179.374 176.300 -0.019 0.000 1.067 484 M CA 1.435 56.724 55.300 -0.019 0.000 1.116 484 M CB -0.320 32.255 32.600 -0.042 0.000 1.348 484 M HN 0.317 nan 8.290 nan 0.000 0.407 485 A N 0.466 123.263 122.820 -0.039 0.000 1.940 485 A HA -0.078 4.232 4.320 -0.016 0.000 0.219 485 A C 2.358 179.963 177.584 0.035 0.000 1.176 485 A CA 1.946 53.982 52.037 -0.002 0.000 0.631 485 A CB -0.889 18.111 19.000 -0.000 0.000 0.814 485 A HN 0.521 nan 8.150 nan 0.000 0.446 486 A N -0.556 122.311 122.820 0.078 0.000 1.972 486 A HA 0.218 4.529 4.320 -0.016 0.000 0.219 486 A C 2.333 179.908 177.584 -0.014 0.000 1.169 486 A CA 1.929 53.996 52.037 0.049 0.000 0.635 486 A CB -0.642 18.496 19.000 0.229 0.000 0.810 486 A HN 1.039 nan 8.150 nan 0.000 0.446 487 A N -0.789 122.039 122.820 0.014 0.000 2.095 487 A HA 0.616 4.926 4.320 -0.016 0.000 0.212 487 A C 1.412 178.988 177.584 -0.012 0.000 1.162 487 A CA 0.740 52.781 52.037 0.006 0.000 0.753 487 A CB -0.633 18.381 19.000 0.023 0.000 0.840 487 A HN 0.925 nan 8.150 nan 0.000 0.468 488 A N 1.080 123.890 122.820 -0.018 0.000 2.407 488 A HA 0.526 4.837 4.320 -0.016 0.000 0.248 488 A C -2.344 175.227 177.584 -0.022 0.000 1.082 488 A CA -1.079 50.948 52.037 -0.017 0.000 0.785 488 A CB -0.502 18.488 19.000 -0.017 0.000 1.020 488 A HN 0.238 nan 8.150 nan 0.000 0.489 489 P HA 0.174 nan 4.420 nan 0.000 0.268 489 P C -2.047 175.247 177.300 -0.009 0.000 1.205 489 P CA -1.073 62.020 63.100 -0.012 0.000 0.771 489 P CB 0.095 31.791 31.700 -0.006 0.000 0.858 490 P HA -0.199 nan 4.420 nan 0.000 0.215 490 P C 1.461 178.765 177.300 0.008 0.000 1.153 490 P CA 1.348 64.448 63.100 -0.000 0.000 0.853 490 P CB 0.055 31.756 31.700 0.002 0.000 0.788 491 E N -0.371 119.833 120.200 0.007 0.000 2.077 491 E HA -0.148 4.192 4.350 -0.016 0.000 0.193 491 E C 1.835 178.441 176.600 0.010 0.000 0.989 491 E CA 0.741 57.146 56.400 0.010 0.000 0.800 491 E CB -0.936 28.769 29.700 0.008 0.000 0.746 491 E HN 0.099 nan 8.360 nan 0.000 0.452 492 L N 0.663 121.889 121.223 0.005 0.000 2.046 492 L HA -0.132 4.199 4.340 -0.016 0.000 0.208 492 L C 2.302 179.175 176.870 0.005 0.000 1.077 492 L CA 1.196 56.039 54.840 0.004 0.000 0.747 492 L CB -0.832 41.226 42.059 -0.001 0.000 0.896 492 L HN -0.018 nan 8.230 nan 0.000 0.432 493 V N 0.691 120.607 119.914 0.005 0.000 2.287 493 V HA -0.304 3.806 4.120 -0.016 0.000 0.248 493 V C 2.827 178.932 176.094 0.019 0.000 1.053 493 V CA 2.135 64.439 62.300 0.007 0.000 1.027 493 V CB -0.780 31.051 31.823 0.014 0.000 0.646 493 V HN 0.527 nan 8.190 nan 0.000 0.447 494 R N -0.011 120.503 120.500 0.024 0.000 2.091 494 R HA -0.239 4.092 4.340 -0.016 0.000 0.238 494 R C 2.322 178.644 176.300 0.035 0.000 1.136 494 R CA 2.092 58.211 56.100 0.032 0.000 0.959 494 R CB -0.297 30.020 30.300 0.028 0.000 0.856 494 R HN 0.617 nan 8.270 nan 0.000 0.437 495 Q N -0.409 119.408 119.800 0.027 0.000 2.079 495 Q HA -0.109 4.221 4.340 -0.016 0.000 0.200 495 Q C 2.207 178.230 176.000 0.039 0.000 0.974 495 Q CA 1.779 57.599 55.803 0.029 0.000 0.840 495 Q CB 0.092 28.842 28.738 0.020 0.000 0.898 495 Q HN 0.233 nan 8.270 nan 0.000 0.430 496 V N 0.648 120.581 119.914 0.033 0.000 2.307 496 V HA -0.216 3.894 4.120 -0.016 0.000 0.245 496 V C 2.089 178.229 176.094 0.077 0.000 1.045 496 V CA 1.158 63.481 62.300 0.039 0.000 1.024 496 V CB -0.417 31.409 31.823 0.005 0.000 0.651 496 V HN 0.264 nan 8.190 nan 0.000 0.449 497 L N 0.107 121.371 121.223 0.069 0.000 2.131 497 L HA -0.134 4.196 4.340 -0.016 0.000 0.210 497 L C 2.534 179.507 176.870 0.172 0.000 1.092 497 L CA 2.107 57.023 54.840 0.125 0.000 0.759 497 L CB -1.227 40.881 42.059 0.081 0.000 0.903 497 L HN 0.353 nan 8.230 nan 0.000 0.435 498 T N -1.169 113.450 114.554 0.108 0.000 2.737 498 T HA -0.119 4.221 4.350 -0.016 0.000 0.265 498 T C 1.780 176.535 174.700 0.092 0.000 1.038 498 T CA 1.250 63.402 62.100 0.087 0.000 1.144 498 T CB -0.633 68.267 68.868 0.053 0.000 0.866 498 T HN 0.518 nan 8.240 nan 0.000 0.434 499 G N 0.554 109.411 108.800 0.096 0.000 2.442 499 G HA2 -0.216 3.734 3.960 -0.016 0.000 0.219 499 G HA3 -0.216 3.734 3.960 -0.016 0.000 0.219 499 G C 1.361 176.340 174.900 0.133 0.000 1.141 499 G CA 0.548 45.705 45.100 0.095 0.000 0.763 499 G HN 0.480 nan 8.290 nan 0.000 0.554 500 F N 1.382 121.346 119.950 0.024 0.000 2.146 500 F HA 0.072 4.590 4.527 -0.015 0.000 0.298 500 F C 2.477 178.309 175.800 0.053 0.000 1.096 500 F CA 0.934 58.950 58.000 0.027 0.000 1.275 500 F CB -0.153 38.853 39.000 0.010 0.000 1.008 500 F HN 0.101 nan 8.300 nan 0.000 0.480 501 I N 0.190 120.782 120.570 0.038 0.000 2.226 501 I HA -0.299 3.862 4.170 -0.016 0.000 0.245 501 I C 1.940 178.065 176.117 0.013 0.000 1.100 501 I CA 1.456 62.749 61.300 -0.011 0.000 1.374 501 I CB -0.675 37.382 38.000 0.095 0.000 1.057 501 I HN 0.076 nan 8.210 nan 0.000 0.413 502 D N 0.773 121.186 120.400 0.022 0.000 2.123 502 D HA -0.149 4.481 4.640 -0.016 0.000 0.196 502 D C 2.231 178.543 176.300 0.020 0.000 0.992 502 D CA 1.058 55.079 54.000 0.035 0.000 0.833 502 D CB -0.155 40.660 40.800 0.026 0.000 0.954 502 D HN 0.150 nan 8.370 nan 0.000 0.455 503 L N 0.405 121.594 121.223 -0.055 0.000 2.093 503 L HA -0.077 4.253 4.340 -0.016 0.000 0.208 503 L C 2.405 179.190 176.870 -0.142 0.000 1.085 503 L CA 0.871 55.662 54.840 -0.082 0.000 0.755 503 L CB -0.912 41.089 42.059 -0.097 0.000 0.904 503 L HN 0.161 nan 8.230 nan 0.000 0.435 504 L N -2.004 119.062 121.223 -0.262 0.000 2.131 504 L HA -0.259 4.071 4.340 -0.016 0.000 0.210 504 L C 2.041 178.771 176.870 -0.233 0.000 1.092 504 L CA 1.263 55.936 54.840 -0.278 0.000 0.759 504 L CB -0.502 41.357 42.059 -0.335 0.000 0.903 504 L HN 0.213 nan 8.230 nan 0.000 0.435 505 Y N -0.454 119.782 120.300 -0.106 0.000 2.466 505 Y HA 0.102 4.642 4.550 -0.017 0.000 0.272 505 Y C 1.010 176.873 175.900 -0.062 0.000 1.169 505 Y CA -0.298 57.762 58.100 -0.066 0.000 1.285 505 Y CB 0.156 38.582 38.460 -0.057 0.000 1.078 505 Y HN 0.114 nan 8.280 nan 0.000 0.523 506 E N 0.800 121.019 120.200 0.032 0.000 2.376 506 E HA 0.174 4.514 4.350 -0.016 0.000 0.266 506 E C -0.946 175.622 176.600 -0.053 0.000 1.009 506 E CA -0.101 56.289 56.400 -0.017 0.000 0.902 506 E CB 0.962 30.683 29.700 0.035 0.000 0.972 506 E HN -0.155 nan 8.360 nan 0.000 0.439 507 V N 5.857 125.686 119.914 -0.142 0.000 2.350 507 V HA 0.223 4.333 4.120 -0.016 0.000 0.285 507 V C -0.147 175.798 176.094 -0.248 0.000 1.014 507 V CA -0.605 61.627 62.300 -0.113 0.000 0.831 507 V CB 0.962 32.753 31.823 -0.053 0.000 1.000 507 V HN 0.657 nan 8.190 nan 0.000 0.433 508 H N 0.000 119.074 119.070 0.007 0.000 2.539 508 H HA 0.000 4.546 4.556 -0.017 0.000 0.296 508 H CA 0.000 56.049 56.048 0.002 0.000 1.023 508 H CB 0.000 29.762 29.762 0.000 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496