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 3mad_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 GYPHGVVDPI DATA SEQUENCE PEIAALAAEH GIGCHVDACL GGFILPWAER LGYPVPPFDF RLEGVTSVSA DATA SEQUENCE DTHXYGYGAK 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 0.000 176.516 176.600 -0.139 0.000 0.988 58 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 58 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 59 P HA -0.096 nan 4.420 nan 0.000 0.225 59 P C 0.203 177.302 177.300 -0.336 0.000 1.148 59 P CA 0.992 63.843 63.100 -0.415 0.000 0.779 59 P CB 0.108 31.388 31.700 -0.700 0.000 0.780 60 Y N -1.422 118.920 120.300 0.070 0.000 2.481 60 Y HA 0.258 4.806 4.550 -0.003 0.000 0.247 60 Y C 2.314 178.264 175.900 0.082 0.000 1.151 60 Y CA -0.843 57.331 58.100 0.123 0.000 1.238 60 Y CB -0.644 38.008 38.460 0.321 0.000 1.179 60 Y HN -0.143 nan 8.280 nan 0.000 0.524 61 R N 1.554 122.139 120.500 0.142 0.000 2.119 61 R HA -0.225 4.113 4.340 -0.003 0.000 0.246 61 R C 0.841 177.177 176.300 0.059 0.000 1.146 61 R CA 2.635 58.791 56.100 0.095 0.000 0.962 61 R CB -0.357 29.975 30.300 0.053 0.000 0.863 61 R HN 0.403 nan 8.270 nan 0.000 0.442 62 D N -0.318 120.095 120.400 0.020 0.000 2.201 62 D HA -0.142 4.496 4.640 -0.003 0.000 0.209 62 D C 2.130 178.389 176.300 -0.068 0.000 0.961 62 D CA 0.821 54.808 54.000 -0.021 0.000 0.861 62 D CB -0.642 40.136 40.800 -0.037 0.000 0.997 62 D HN 0.315 nan 8.370 nan 0.000 0.486 63 R N -0.605 119.818 120.500 -0.128 0.000 2.081 63 R HA -0.000 4.338 4.340 -0.003 0.000 0.235 63 R C -0.204 175.784 176.300 -0.521 0.000 1.131 63 R CA 0.819 56.689 56.100 -0.383 0.000 0.960 63 R CB -0.114 29.848 30.300 -0.563 0.000 0.856 63 R HN 0.101 nan 8.270 nan 0.000 0.436 64 F N 0.261 120.242 119.950 0.052 0.000 2.522 64 F HA 0.483 5.008 4.527 -0.003 0.000 0.324 64 F C -2.018 173.770 175.800 -0.019 0.000 1.077 64 F CA -3.414 54.594 58.000 0.013 0.000 0.944 64 F CB 1.216 40.215 39.000 -0.001 0.000 1.175 64 F HN -0.111 nan 8.300 nan 0.000 0.468 65 P HA 0.133 nan 4.420 nan 0.000 0.269 65 P C -0.838 176.334 177.300 -0.213 0.000 1.209 65 P CA -0.336 62.718 63.100 -0.077 0.000 0.776 65 P CB 0.583 32.197 31.700 -0.144 0.000 0.876 66 S N 1.785 117.356 115.700 -0.215 0.000 2.462 66 S HA 0.369 4.837 4.470 -0.003 0.000 0.294 66 S C -0.428 173.994 174.600 -0.297 0.000 1.144 66 S CA -0.731 57.361 58.200 -0.180 0.000 1.088 66 S CB 0.441 63.625 63.200 -0.026 0.000 1.009 66 S HN 0.368 nan 8.310 nan 0.000 0.484 67 H N 2.398 121.486 119.070 0.029 0.000 2.623 67 H HA 0.520 5.074 4.556 -0.003 0.000 0.299 67 H C 0.592 175.927 175.328 0.012 0.000 1.052 67 H CA -0.377 55.682 56.048 0.018 0.000 1.231 67 H CB 1.459 31.227 29.762 0.010 0.000 1.389 67 H HN 0.860 nan 8.280 nan 0.000 0.469 68 A N 3.985 126.859 122.820 0.090 0.000 2.252 68 A HA 0.168 4.486 4.320 -0.003 0.000 0.213 68 A C 0.981 178.598 177.584 0.055 0.000 1.188 68 A CA 0.194 52.264 52.037 0.054 0.000 0.863 68 A CB 0.448 19.463 19.000 0.025 0.000 0.893 68 A HN 0.510 nan 8.150 nan 0.000 0.495 69 R N -1.065 119.478 120.500 0.072 0.000 2.725 69 R HA 0.571 4.909 4.340 -0.003 0.000 0.277 69 R C -1.133 175.206 176.300 0.065 0.000 0.987 69 R CA -0.761 55.372 56.100 0.055 0.000 0.901 69 R CB 1.555 31.882 30.300 0.044 0.000 1.207 69 R HN 0.215 nan 8.270 nan 0.000 0.463 70 L N 3.206 124.451 121.223 0.036 0.000 2.514 70 L HA 0.115 4.453 4.340 -0.003 0.000 0.280 70 L C -1.738 175.151 176.870 0.032 0.000 1.223 70 L CA -1.266 53.586 54.840 0.020 0.000 0.864 70 L CB 0.080 42.142 42.059 0.006 0.000 1.118 70 L HN 0.308 nan 8.230 nan 0.000 0.494 71 P HA 0.036 nan 4.420 nan 0.000 0.267 71 P C 0.239 177.551 177.300 0.020 0.000 1.200 71 P CA -0.210 62.911 63.100 0.035 0.000 0.772 71 P CB 0.551 32.258 31.700 0.012 0.000 0.855 72 R N 1.855 122.369 120.500 0.025 0.000 2.073 72 R HA -0.011 4.327 4.340 -0.003 0.000 0.234 72 R C 0.453 176.759 176.300 0.011 0.000 1.134 72 R CA 1.300 57.410 56.100 0.017 0.000 0.952 72 R CB -0.269 30.042 30.300 0.018 0.000 0.850 72 R HN 0.630 nan 8.270 nan 0.000 0.433 73 A N -0.172 122.655 122.820 0.011 0.000 2.320 73 A HA 0.587 4.905 4.320 -0.003 0.000 0.334 73 A C -0.319 177.265 177.584 0.001 0.000 1.147 73 A CA -0.298 51.742 52.037 0.006 0.000 0.820 73 A CB 1.292 20.297 19.000 0.008 0.000 1.218 73 A HN 0.399 nan 8.150 nan 0.000 0.482 74 G N 0.333 109.130 108.800 -0.006 0.000 2.432 74 G HA2 0.444 4.402 3.960 -0.003 0.000 0.239 74 G HA3 0.444 4.402 3.960 -0.003 0.000 0.239 74 G C -0.085 174.807 174.900 -0.013 0.000 1.291 74 G CA -0.274 44.817 45.100 -0.015 0.000 0.863 74 G HN 0.689 nan 8.290 nan 0.000 0.560 75 L N 3.027 124.235 121.223 -0.025 0.000 2.395 75 L HA 0.278 4.616 4.340 -0.003 0.000 0.269 75 L C -1.716 175.143 176.870 -0.019 0.000 1.133 75 L CA -1.767 53.063 54.840 -0.017 0.000 0.812 75 L CB 1.073 43.115 42.059 -0.028 0.000 1.125 75 L HN 0.330 nan 8.230 nan 0.000 0.452 76 P HA 0.140 nan 4.420 nan 0.000 0.268 76 P C 0.150 177.439 177.300 -0.017 0.000 1.204 76 P CA -0.195 62.900 63.100 -0.009 0.000 0.768 76 P CB 0.621 32.321 31.700 -0.001 0.000 0.842 77 R N 2.574 123.063 120.500 -0.018 0.000 2.096 77 R HA -0.216 4.122 4.340 -0.003 0.000 0.240 77 R C 2.100 178.385 176.300 -0.024 0.000 1.139 77 R CA 2.083 58.169 56.100 -0.023 0.000 0.952 77 R CB -1.030 29.260 30.300 -0.017 0.000 0.854 77 R HN 0.562 nan 8.270 nan 0.000 0.436 78 A N 1.066 123.877 122.820 -0.015 0.000 1.940 78 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 78 A C 1.922 179.497 177.584 -0.015 0.000 1.176 78 A CA 1.730 53.759 52.037 -0.013 0.000 0.631 78 A CB -0.347 18.650 19.000 -0.006 0.000 0.814 78 A HN 0.215 nan 8.150 nan 0.000 0.446 79 E N 0.003 120.197 120.200 -0.011 0.000 2.051 79 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 79 E C 1.823 178.404 176.600 -0.031 0.000 0.991 79 E CA 1.145 57.541 56.400 -0.007 0.000 0.799 79 E CB -0.407 29.298 29.700 0.008 0.000 0.748 79 E HN 0.701 nan 8.360 nan 0.000 0.449 80 I N 0.317 120.859 120.570 -0.046 0.000 2.163 80 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 80 I C 2.193 178.254 176.117 -0.095 0.000 1.085 80 I CA 1.024 62.276 61.300 -0.079 0.000 1.347 80 I CB -0.285 37.666 38.000 -0.080 0.000 1.044 80 I HN 0.093 nan 8.210 nan 0.000 0.408 81 L N 0.370 121.552 121.223 -0.069 0.000 2.083 81 L HA -0.224 4.114 4.340 -0.003 0.000 0.209 81 L C 2.853 179.678 176.870 -0.075 0.000 1.083 81 L CA 1.302 56.102 54.840 -0.067 0.000 0.752 81 L CB -0.736 41.298 42.059 -0.043 0.000 0.899 81 L HN 0.276 nan 8.230 nan 0.000 0.433 82 A N -0.112 122.673 122.820 -0.058 0.000 1.902 82 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 82 A C 2.168 179.700 177.584 -0.087 0.000 1.181 82 A CA 1.644 53.655 52.037 -0.043 0.000 0.623 82 A CB -0.422 18.574 19.000 -0.007 0.000 0.818 82 A HN 0.446 nan 8.150 nan 0.000 0.443 83 E N -0.267 119.832 120.200 -0.168 0.000 2.051 83 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 83 E C 1.966 178.282 176.600 -0.473 0.000 0.991 83 E CA 1.383 57.518 56.400 -0.441 0.000 0.799 83 E CB -0.352 29.004 29.700 -0.572 0.000 0.748 83 E HN 0.720 nan 8.360 nan 0.000 0.449 84 I N 1.150 121.537 120.570 -0.304 0.000 2.226 84 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 84 I C 2.614 178.635 176.117 -0.161 0.000 1.100 84 I CA 0.932 62.089 61.300 -0.237 0.000 1.374 84 I CB -0.405 37.500 38.000 -0.159 0.000 1.057 84 I HN 0.054 nan 8.210 nan 0.000 0.413 85 A N 0.868 123.621 122.820 -0.112 0.000 1.930 85 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 85 A C 2.560 180.120 177.584 -0.040 0.000 1.175 85 A CA 1.721 53.724 52.037 -0.057 0.000 0.627 85 A CB -0.699 18.279 19.000 -0.036 0.000 0.815 85 A HN 0.428 nan 8.150 nan 0.000 0.443 86 A N -0.346 122.446 122.820 -0.047 0.000 1.933 86 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 86 A C 2.229 179.824 177.584 0.019 0.000 1.175 86 A CA 1.758 53.814 52.037 0.031 0.000 0.628 86 A CB -0.549 18.546 19.000 0.158 0.000 0.814 86 A HN 0.541 nan 8.150 nan 0.000 0.444 87 M N -0.585 118.941 119.600 -0.124 0.000 2.229 87 M HA -0.059 4.419 4.480 -0.003 0.000 0.264 87 M C 2.258 178.565 176.300 0.012 0.000 1.063 87 M CA 1.278 56.493 55.300 -0.142 0.000 1.114 87 M CB -0.524 31.838 32.600 -0.397 0.000 1.387 87 M HN 0.485 nan 8.290 nan 0.000 0.420 88 G N 0.228 109.025 108.800 -0.005 0.000 2.402 88 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.216 88 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.216 88 G C 1.674 176.596 174.900 0.036 0.000 1.162 88 G CA 0.888 46.015 45.100 0.044 0.000 0.777 88 G HN 0.522 nan 8.290 nan 0.000 0.539 89 A N 1.121 123.952 122.820 0.019 0.000 1.933 89 A HA 0.250 4.568 4.320 -0.003 0.000 0.218 89 A C 2.755 180.342 177.584 0.005 0.000 1.175 89 A CA 2.266 54.304 52.037 0.002 0.000 0.628 89 A CB -0.644 18.363 19.000 0.011 0.000 0.814 89 A HN 0.750 nan 8.150 nan 0.000 0.444 90 A N -0.655 122.199 122.820 0.056 0.000 1.968 90 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 90 A C 1.881 179.501 177.584 0.060 0.000 1.169 90 A CA 1.445 53.530 52.037 0.080 0.000 0.638 90 A CB -0.266 18.847 19.000 0.188 0.000 0.812 90 A HN 0.618 nan 8.150 nan 0.000 0.446 91 E N -0.133 120.116 120.200 0.081 0.000 2.307 91 E HA -0.052 4.296 4.350 -0.003 0.000 0.195 91 E C 2.174 178.775 176.600 0.001 0.000 0.975 91 E CA 0.747 57.208 56.400 0.101 0.000 0.878 91 E CB 0.084 29.901 29.700 0.195 0.000 0.845 91 E HN 0.735 nan 8.360 nan 0.000 0.488 92 S N 1.244 116.867 115.700 -0.129 0.000 2.406 92 S HA -0.016 4.452 4.470 -0.003 0.000 0.228 92 S C -0.961 173.073 174.600 -0.944 0.000 1.020 92 S CA 0.365 58.188 58.200 -0.629 0.000 0.965 92 S CB -1.236 61.718 63.200 -0.410 0.000 0.798 92 S HN 0.042 nan 8.310 nan 0.000 0.488 93 P HA 0.005 nan 4.420 nan 0.000 0.216 93 P C 1.800 178.952 177.300 -0.247 0.000 1.150 93 P CA 1.728 64.625 63.100 -0.338 0.000 0.837 93 P CB -0.327 31.266 31.700 -0.179 0.000 0.786 94 A N 0.416 123.129 122.820 -0.178 0.000 1.873 94 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 94 A C 2.237 179.880 177.584 0.097 0.000 1.193 94 A CA 2.176 54.209 52.037 -0.007 0.000 0.629 94 A CB -2.006 17.014 19.000 0.034 0.000 0.826 94 A HN 0.426 nan 8.150 nan 0.000 0.447 95 W N -0.631 120.710 121.300 0.069 0.000 2.494 95 W HA 0.060 4.718 4.660 -0.003 0.000 0.286 95 W C 1.979 178.501 176.519 0.005 0.000 1.218 95 W CA 0.600 57.968 57.345 0.039 0.000 1.313 95 W CB -0.680 28.794 29.460 0.024 0.000 1.105 95 W HN 0.348 nan 8.180 nan 0.000 0.561 96 R N 1.244 121.461 120.500 -0.471 0.000 2.081 96 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 96 R C 1.173 177.403 176.300 -0.117 0.000 1.131 96 R CA 2.220 58.109 56.100 -0.351 0.000 0.960 96 R CB -0.445 29.446 30.300 -0.681 0.000 0.856 96 R HN -0.074 nan 8.270 nan 0.000 0.436 97 D N -1.128 119.200 120.400 -0.122 0.000 2.328 97 D HA 0.110 4.748 4.640 -0.003 0.000 0.226 97 D C 0.689 176.859 176.300 -0.217 0.000 1.066 97 D CA 0.970 54.901 54.000 -0.115 0.000 0.861 97 D CB 0.723 41.499 40.800 -0.040 0.000 0.912 97 D HN 0.557 nan 8.370 nan 0.000 0.521 98 G N 0.560 109.292 108.800 -0.113 0.000 2.132 98 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.234 98 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.234 98 G C 0.639 175.543 174.900 0.008 0.000 0.989 98 G CA -0.063 44.994 45.100 -0.072 0.000 0.676 98 G HN 0.403 nan 8.290 nan 0.000 0.522 99 Y N 0.379 120.677 120.300 -0.003 0.000 2.523 99 Y HA 0.493 5.041 4.550 -0.003 0.000 0.279 99 Y C 2.003 178.079 175.900 0.293 0.000 1.139 99 Y CA 0.800 58.839 58.100 -0.101 0.000 1.296 99 Y CB 0.547 38.822 38.460 -0.308 0.000 1.045 99 Y HN 0.576 nan 8.280 nan 0.000 0.538 100 A N 0.068 123.156 122.820 0.447 0.000 2.276 100 A HA 0.443 4.761 4.320 -0.003 0.000 0.316 100 A C 0.058 177.913 177.584 0.451 0.000 1.229 100 A CA -0.547 51.728 52.037 0.398 0.000 0.851 100 A CB 0.516 19.694 19.000 0.297 0.000 1.165 100 A HN 0.075 nan 8.150 nan 0.000 0.513 101 S N 2.655 118.581 115.700 0.378 0.000 2.533 101 S HA 0.462 4.930 4.470 -0.003 0.000 0.282 101 S C 1.320 176.052 174.600 0.220 0.000 1.304 101 S CA 0.797 59.183 58.200 0.310 0.000 1.063 101 S CB -0.361 63.019 63.200 0.299 0.000 0.881 101 S HN 2.477 nan 8.310 nan 0.000 0.493 102 G N 4.473 113.350 108.800 0.128 0.000 2.627 102 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.312 102 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.312 102 G C 0.863 175.569 174.900 -0.322 0.000 1.299 102 G CA 1.303 46.275 45.100 -0.214 0.000 0.989 102 G HN 2.302 nan 8.290 nan 0.000 0.547 103 A N -4.109 118.582 122.820 -0.215 0.000 1.344 103 A HA -0.104 4.214 4.320 -0.003 0.000 0.222 103 A C 1.199 178.677 177.584 -0.176 0.000 0.391 103 A CA 2.940 54.930 52.037 -0.079 0.000 1.096 103 A CB -1.688 17.327 19.000 0.025 0.000 1.468 103 A HN 2.313 nan 8.150 nan 0.000 0.722 104 V N -0.585 119.162 119.914 -0.280 0.000 2.444 104 V HA 0.588 4.706 4.120 -0.003 0.000 0.294 104 V C 0.410 176.349 176.094 -0.258 0.000 1.022 104 V CA 0.081 62.234 62.300 -0.246 0.000 0.850 104 V CB 1.397 33.019 31.823 -0.335 0.000 0.992 104 V HN 0.538 nan 8.190 nan 0.000 0.426 105 Y N 1.771 122.057 120.300 -0.025 0.000 2.479 105 Y HA 0.087 4.635 4.550 -0.003 0.000 0.283 105 Y C 2.128 178.113 175.900 0.141 0.000 1.109 105 Y CA 1.064 59.180 58.100 0.027 0.000 1.239 105 Y CB 0.198 38.599 38.460 -0.098 0.000 1.108 105 Y HN 0.738 nan 8.280 nan 0.000 0.548 106 H N -1.223 117.947 119.070 0.166 0.000 2.332 106 H HA 0.212 4.766 4.556 -0.003 0.000 0.316 106 H C 1.994 177.297 175.328 -0.042 0.000 1.069 106 H CA 1.556 57.541 56.048 -0.105 0.000 1.484 106 H CB 0.313 29.898 29.762 -0.295 0.000 1.496 106 H HN 0.269 nan 8.280 nan 0.000 0.623 107 G N 1.248 110.205 108.800 0.262 0.000 2.179 107 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.260 107 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.260 107 G C 0.125 175.253 174.900 0.380 0.000 0.977 107 G CA 0.802 46.074 45.100 0.287 0.000 0.641 107 G HN 0.626 nan 8.290 nan 0.000 0.533 108 D N -0.070 120.574 120.400 0.408 0.000 2.350 108 D HA 0.427 5.065 4.640 -0.003 0.000 0.249 108 D C 1.360 177.814 176.300 0.258 0.000 1.119 108 D CA 0.299 54.489 54.000 0.317 0.000 0.886 108 D CB 0.514 41.523 40.800 0.347 0.000 1.195 108 D HN 0.260 nan 8.370 nan 0.000 0.437 109 E N 2.001 122.328 120.200 0.212 0.000 2.070 109 E HA -0.309 4.039 4.350 -0.003 0.000 0.197 109 E C 0.960 177.579 176.600 0.031 0.000 1.004 109 E CA 1.395 57.858 56.400 0.105 0.000 0.805 109 E CB 0.072 29.784 29.700 0.020 0.000 0.744 109 E HN 0.665 nan 8.360 nan 0.000 0.451 110 H N -1.904 117.217 119.070 0.085 0.000 2.395 110 H HA -0.048 4.506 4.556 -0.003 0.000 0.299 110 H C 1.931 177.306 175.328 0.079 0.000 1.070 110 H CA 1.542 57.628 56.048 0.063 0.000 1.356 110 H CB -0.271 29.510 29.762 0.031 0.000 1.401 110 H HN 0.291 nan 8.280 nan 0.000 0.524 111 H N 0.419 119.532 119.070 0.073 0.000 2.321 111 H HA -0.096 4.458 4.556 -0.003 0.000 0.300 111 H C 2.022 177.376 175.328 0.044 0.000 1.087 111 H CA 1.890 57.914 56.048 -0.040 0.000 1.319 111 H CB -0.321 29.148 29.762 -0.490 0.000 1.379 111 H HN 0.258 nan 8.280 nan 0.000 0.501 112 I N 0.248 120.838 120.570 0.035 0.000 2.127 112 I HA -0.317 3.851 4.170 -0.003 0.000 0.241 112 I C 2.764 178.857 176.117 -0.040 0.000 1.075 112 I CA 1.173 62.461 61.300 -0.021 0.000 1.334 112 I CB -0.627 37.411 38.000 0.063 0.000 1.040 112 I HN 0.458 nan 8.210 nan 0.000 0.405 113 A N 0.796 123.620 122.820 0.006 0.000 1.917 113 A HA -0.291 4.027 4.320 -0.003 0.000 0.219 113 A C 2.243 179.850 177.584 0.039 0.000 1.182 113 A CA 1.859 53.901 52.037 0.009 0.000 0.633 113 A CB -1.056 17.941 19.000 -0.006 0.000 0.819 113 A HN 0.495 nan 8.150 nan 0.000 0.448 114 F N 0.754 120.643 119.950 -0.101 0.000 2.069 114 F HA -0.156 4.370 4.527 -0.003 0.000 0.298 114 F C 1.883 177.606 175.800 -0.128 0.000 1.113 114 F CA 1.858 59.792 58.000 -0.110 0.000 1.214 114 F CB -0.521 38.391 39.000 -0.146 0.000 0.978 114 F HN 0.140 nan 8.300 nan 0.000 0.474 115 L N 0.221 121.151 121.223 -0.488 0.000 2.141 115 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 115 L C 2.085 178.808 176.870 -0.245 0.000 1.094 115 L CA 1.067 55.600 54.840 -0.511 0.000 0.763 115 L CB -0.934 40.891 42.059 -0.390 0.000 0.908 115 L HN 0.195 nan 8.230 nan 0.000 0.437 116 N N 0.103 118.715 118.700 -0.147 0.000 2.223 116 N HA -0.199 4.539 4.740 -0.003 0.000 0.185 116 N C 1.825 177.333 175.510 -0.003 0.000 1.016 116 N CA 1.035 54.053 53.050 -0.055 0.000 0.863 116 N CB -0.070 38.390 38.487 -0.044 0.000 0.983 116 N HN 0.305 nan 8.380 nan 0.000 0.429 117 E N 0.560 120.728 120.200 -0.053 0.000 2.112 117 E HA 0.023 4.371 4.350 -0.003 0.000 0.190 117 E C 1.789 178.353 176.600 -0.060 0.000 0.979 117 E CA 0.320 56.706 56.400 -0.024 0.000 0.814 117 E CB -0.130 29.575 29.700 0.008 0.000 0.762 117 E HN -0.006 nan 8.360 nan 0.000 0.460 118 V N 0.728 120.535 119.914 -0.177 0.000 2.287 118 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 118 V C 2.133 178.171 176.094 -0.092 0.000 1.053 118 V CA 2.195 64.384 62.300 -0.184 0.000 1.027 118 V CB -0.802 30.813 31.823 -0.346 0.000 0.646 118 V HN 0.410 nan 8.190 nan 0.000 0.447 119 Y N 1.325 121.538 120.300 -0.145 0.000 2.097 119 Y HA -0.266 4.282 4.550 -0.003 0.000 0.282 119 Y C 2.420 178.281 175.900 -0.066 0.000 1.152 119 Y CA 1.863 59.905 58.100 -0.098 0.000 1.136 119 Y CB -0.658 37.746 38.460 -0.094 0.000 0.975 119 Y HN 0.147 nan 8.280 nan 0.000 0.498 120 A N 0.503 123.357 122.820 0.058 0.000 1.892 120 A HA -0.229 4.088 4.320 -0.003 0.000 0.218 120 A C 2.279 179.806 177.584 -0.096 0.000 1.188 120 A CA 2.173 54.210 52.037 -0.001 0.000 0.631 120 A CB -1.305 17.730 19.000 0.060 0.000 0.822 120 A HN 0.590 nan 8.150 nan 0.000 0.447 121 L N -1.321 119.861 121.223 -0.068 0.000 2.201 121 L HA -0.135 4.202 4.340 -0.003 0.000 0.212 121 L C 2.052 178.884 176.870 -0.064 0.000 1.105 121 L CA 0.983 55.800 54.840 -0.038 0.000 0.775 121 L CB -0.239 41.821 42.059 0.002 0.000 0.913 121 L HN 0.428 nan 8.230 nan 0.000 0.440 122 Q N -0.951 118.752 119.800 -0.160 0.000 2.172 122 Q HA 0.078 4.416 4.340 -0.003 0.000 0.217 122 Q C 1.954 177.726 176.000 -0.381 0.000 0.832 122 Q CA 0.421 56.114 55.803 -0.185 0.000 1.010 122 Q CB 0.898 29.569 28.738 -0.113 0.000 1.133 122 Q HN 0.507 nan 8.270 nan 0.000 0.489 123 S N 0.208 115.619 115.700 -0.481 0.000 2.400 123 S HA -0.161 4.307 4.470 -0.003 0.000 0.232 123 S C 1.556 175.917 174.600 -0.399 0.000 1.025 123 S CA 0.929 58.726 58.200 -0.671 0.000 0.993 123 S CB 0.070 62.957 63.200 -0.522 0.000 0.808 123 S HN 0.209 nan 8.310 nan 0.000 0.478 124 Q N 1.422 121.049 119.800 -0.288 0.000 2.451 124 Q HA 0.288 4.626 4.340 -0.003 0.000 0.206 124 Q C 0.799 176.352 176.000 -0.745 0.000 0.947 124 Q CA 0.183 55.829 55.803 -0.263 0.000 0.937 124 Q CB -0.395 28.357 28.738 0.024 0.000 1.025 124 Q HN 0.606 nan 8.270 nan 0.000 0.511 125 S N 2.379 117.522 115.700 -0.928 0.000 2.537 125 S HA 0.069 4.537 4.470 -0.003 0.000 0.286 125 S C -0.029 173.919 174.600 -1.086 0.000 1.299 125 S CA -0.298 56.978 58.200 -1.540 0.000 1.067 125 S CB 0.147 62.885 63.200 -0.770 0.000 0.864 125 S HN 0.185 nan 8.310 nan 0.000 0.494 126 N N 5.143 123.096 118.700 -1.245 0.000 2.609 126 N HA 0.419 5.157 4.740 -0.003 0.000 0.268 126 N C -2.508 172.974 175.510 -0.046 0.000 1.106 126 N CA -2.114 50.696 53.050 -0.400 0.000 0.823 126 N CB 1.759 40.156 38.487 -0.150 0.000 1.263 126 N HN 0.245 nan 8.380 nan 0.000 0.533 127 P HA -0.049 nan 4.420 nan 0.000 0.236 127 P C 1.456 178.733 177.300 -0.040 0.000 1.172 127 P CA 0.358 63.467 63.100 0.015 0.000 0.759 127 P CB 0.372 32.064 31.700 -0.013 0.000 0.843 128 L N -0.839 120.315 121.223 -0.114 0.000 2.275 128 L HA -0.102 4.236 4.340 -0.003 0.000 0.215 128 L C 0.388 176.999 176.870 -0.432 0.000 1.119 128 L CA 1.358 55.992 54.840 -0.343 0.000 0.790 128 L CB -0.297 41.507 42.059 -0.424 0.000 0.919 128 L HN 0.190 nan 8.230 nan 0.000 0.443 129 H N -0.533 118.605 119.070 0.113 0.000 2.439 129 H HA 0.226 4.780 4.556 -0.004 0.000 0.239 129 H C -1.797 173.628 175.328 0.161 0.000 1.432 129 H CA -1.803 54.336 56.048 0.151 0.000 1.373 129 H CB 0.812 30.740 29.762 0.277 0.000 1.463 129 H HN 0.146 nan 8.280 nan 0.000 0.530 130 P HA -0.148 nan 4.420 nan 0.000 0.222 130 P C 1.414 178.743 177.300 0.049 0.000 1.147 130 P CA 1.009 64.169 63.100 0.099 0.000 0.790 130 P CB 0.397 32.138 31.700 0.068 0.000 0.780 131 D N -0.258 120.160 120.400 0.031 0.000 2.183 131 D HA -0.114 4.524 4.640 -0.003 0.000 0.203 131 D C 1.808 178.016 176.300 -0.153 0.000 0.969 131 D CA 1.014 54.988 54.000 -0.043 0.000 0.842 131 D CB -0.927 39.856 40.800 -0.029 0.000 0.957 131 D HN 0.229 nan 8.370 nan 0.000 0.484 132 L N -1.533 119.543 121.223 -0.245 0.000 2.249 132 L HA 0.083 4.421 4.340 -0.003 0.000 0.207 132 L C 0.941 177.345 176.870 -0.776 0.000 1.090 132 L CA 0.342 54.778 54.840 -0.673 0.000 0.802 132 L CB 0.006 41.323 42.059 -1.237 0.000 0.947 132 L HN 0.028 nan 8.230 nan 0.000 0.453 133 W N 0.356 121.628 121.300 -0.046 0.000 1.986 133 W HA 0.308 4.966 4.660 -0.004 0.000 0.287 133 W C -2.051 174.385 176.519 -0.139 0.000 0.866 133 W CA -1.601 55.690 57.345 -0.090 0.000 2.056 133 W CB 0.010 29.427 29.460 -0.071 0.000 2.290 133 W HN -0.023 nan 8.180 nan 0.000 0.396 134 P HA -0.213 nan 4.420 nan 0.000 0.220 134 P C 1.987 179.149 177.300 -0.231 0.000 1.148 134 P CA 2.110 65.149 63.100 -0.101 0.000 0.803 134 P CB 0.127 31.761 31.700 -0.109 0.000 0.782 135 S N -0.976 114.551 115.700 -0.287 0.000 2.365 135 S HA -0.206 4.262 4.470 -0.003 0.000 0.225 135 S C 1.863 175.782 174.600 -1.134 0.000 1.039 135 S CA 2.282 60.071 58.200 -0.684 0.000 1.033 135 S CB -2.137 60.786 63.200 -0.461 0.000 0.887 135 S HN 0.153 nan 8.310 nan 0.000 0.447 136 T N 2.347 116.586 114.554 -0.526 0.000 2.904 136 T HA 0.267 4.615 4.350 -0.003 0.000 0.267 136 T C 2.206 176.784 174.700 -0.204 0.000 1.059 136 T CA 1.006 62.922 62.100 -0.306 0.000 1.137 136 T CB -0.666 68.172 68.868 -0.050 0.000 0.879 136 T HN 0.619 nan 8.240 nan 0.000 0.467 137 A N 2.022 124.739 122.820 -0.170 0.000 1.930 137 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 137 A C 2.260 179.774 177.584 -0.118 0.000 1.175 137 A CA 1.651 53.635 52.037 -0.089 0.000 0.627 137 A CB -0.515 18.454 19.000 -0.052 0.000 0.815 137 A HN 0.442 nan 8.150 nan 0.000 0.443 138 K N -0.742 119.502 120.400 -0.260 0.000 2.057 138 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 138 K C 1.789 178.303 176.600 -0.144 0.000 1.049 138 K CA 1.681 57.831 56.287 -0.229 0.000 0.931 138 K CB -0.386 31.891 32.500 -0.372 0.000 0.714 138 K HN 0.546 nan 8.250 nan 0.000 0.440 139 F N 1.475 121.220 119.950 -0.343 0.000 2.075 139 F HA -0.186 4.339 4.527 -0.003 0.000 0.297 139 F C 2.424 178.210 175.800 -0.022 0.000 1.113 139 F CA 1.064 58.780 58.000 -0.473 0.000 1.218 139 F CB -0.161 38.550 39.000 -0.481 0.000 0.984 139 F HN 0.170 nan 8.300 nan 0.000 0.472 140 E N 0.738 121.046 120.200 0.180 0.000 2.051 140 E HA -0.223 4.125 4.350 -0.003 0.000 0.192 140 E C 2.403 179.104 176.600 0.169 0.000 0.991 140 E CA 1.002 57.503 56.400 0.168 0.000 0.799 140 E CB -0.392 29.373 29.700 0.110 0.000 0.748 140 E HN 0.392 nan 8.360 nan 0.000 0.449 141 A N 1.656 124.553 122.820 0.128 0.000 1.917 141 A HA -0.280 4.038 4.320 -0.003 0.000 0.219 141 A C 1.957 179.650 177.584 0.182 0.000 1.182 141 A CA 1.808 53.922 52.037 0.128 0.000 0.633 141 A CB -0.454 18.598 19.000 0.085 0.000 0.819 141 A HN 0.211 nan 8.150 nan 0.000 0.448 142 E N -0.664 119.694 120.200 0.264 0.000 2.112 142 E HA -0.041 4.307 4.350 -0.003 0.000 0.190 142 E C 1.986 178.797 176.600 0.351 0.000 0.979 142 E CA 0.827 57.434 56.400 0.345 0.000 0.814 142 E CB -0.210 29.817 29.700 0.544 0.000 0.762 142 E HN 0.379 nan 8.360 nan 0.000 0.460 143 V N 1.251 121.407 119.914 0.403 0.000 2.282 143 V HA -0.266 3.852 4.120 -0.003 0.000 0.249 143 V C 2.359 178.599 176.094 0.244 0.000 1.057 143 V CA 1.485 63.981 62.300 0.327 0.000 1.032 143 V CB -0.422 31.587 31.823 0.311 0.000 0.645 143 V HN 0.137 nan 8.190 nan 0.000 0.447 144 V N -0.001 120.035 119.914 0.204 0.000 2.343 144 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 144 V C 2.658 178.833 176.094 0.136 0.000 1.051 144 V CA 2.060 64.453 62.300 0.156 0.000 1.036 144 V CB -1.039 30.865 31.823 0.136 0.000 0.654 144 V HN 0.575 nan 8.190 nan 0.000 0.451 145 A N -0.600 122.306 122.820 0.144 0.000 1.877 145 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 145 A C 2.241 179.907 177.584 0.137 0.000 1.186 145 A CA 2.178 54.287 52.037 0.120 0.000 0.620 145 A CB -0.454 18.616 19.000 0.116 0.000 0.822 145 A HN 0.485 nan 8.150 nan 0.000 0.443 146 M N -0.813 118.887 119.600 0.167 0.000 2.117 146 M HA -0.122 4.356 4.480 -0.003 0.000 0.262 146 M C 2.229 178.632 176.300 0.172 0.000 1.065 146 M CA 1.956 57.367 55.300 0.186 0.000 1.114 146 M CB -0.842 31.882 32.600 0.207 0.000 1.361 146 M HN 0.431 nan 8.290 nan 0.000 0.408 147 T N 0.954 115.596 114.554 0.146 0.000 2.746 147 T HA -0.081 4.267 4.350 -0.003 0.000 0.267 147 T C 1.940 176.638 174.700 -0.003 0.000 1.039 147 T CA 1.514 63.637 62.100 0.039 0.000 1.142 147 T CB -0.342 68.580 68.868 0.090 0.000 0.866 147 T HN 0.491 nan 8.240 nan 0.000 0.444 148 A N 1.402 124.254 122.820 0.053 0.000 1.902 148 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 148 A C 2.165 179.760 177.584 0.018 0.000 1.181 148 A CA 1.777 53.831 52.037 0.029 0.000 0.623 148 A CB -0.965 18.034 19.000 -0.001 0.000 0.818 148 A HN 0.697 nan 8.150 nan 0.000 0.443 149 H N -0.723 118.330 119.070 -0.029 0.000 2.353 149 H HA -0.113 4.441 4.556 -0.003 0.000 0.300 149 H C 2.026 177.308 175.328 -0.077 0.000 1.090 149 H CA 1.893 57.919 56.048 -0.037 0.000 1.327 149 H CB -0.263 29.499 29.762 0.000 0.000 1.383 149 H HN 0.500 nan 8.280 nan 0.000 0.508 150 M N 0.660 120.163 119.600 -0.161 0.000 2.202 150 M HA -0.132 4.346 4.480 -0.003 0.000 0.262 150 M C 0.860 176.912 176.300 -0.412 0.000 1.063 150 M CA 1.468 56.574 55.300 -0.324 0.000 1.097 150 M CB 0.072 32.505 32.600 -0.278 0.000 1.382 150 M HN 0.216 nan 8.290 nan 0.000 0.413 151 L N 0.132 121.180 121.223 -0.293 0.000 2.912 151 L HA 0.320 4.658 4.340 -0.003 0.000 0.240 151 L C 0.933 177.688 176.870 -0.191 0.000 1.262 151 L CA 0.121 54.782 54.840 -0.297 0.000 1.058 151 L CB -0.131 41.801 42.059 -0.213 0.000 1.383 151 L HN 0.620 nan 8.230 nan 0.000 0.512 152 G N -0.290 108.373 108.800 -0.230 0.000 2.143 152 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.248 152 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.248 152 G C 0.988 175.860 174.900 -0.047 0.000 0.991 152 G CA 0.230 45.233 45.100 -0.163 0.000 0.689 152 G HN 0.528 nan 8.290 nan 0.000 0.522 153 G N 0.277 109.045 108.800 -0.055 0.000 2.442 153 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.219 153 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.219 153 G C 1.212 176.052 174.900 -0.101 0.000 1.141 153 G CA 1.637 46.651 45.100 -0.145 0.000 0.763 153 G HN 0.480 nan 8.290 nan 0.000 0.554 154 D N 0.780 121.158 120.400 -0.038 0.000 2.221 154 D HA -0.010 4.628 4.640 -0.003 0.000 0.204 154 D C 2.669 178.952 176.300 -0.027 0.000 0.982 154 D CA 1.062 55.059 54.000 -0.005 0.000 0.857 154 D CB -0.291 40.543 40.800 0.058 0.000 0.934 154 D HN 0.340 nan 8.370 nan 0.000 0.475 155 A N 0.242 123.038 122.820 -0.040 0.000 2.119 155 A HA 0.133 4.451 4.320 -0.003 0.000 0.217 155 A C 2.091 179.659 177.584 -0.026 0.000 1.153 155 A CA 1.387 53.405 52.037 -0.031 0.000 0.692 155 A CB -0.245 18.733 19.000 -0.037 0.000 0.799 155 A HN 0.205 nan 8.150 nan 0.000 0.458 156 A N -1.893 120.898 122.820 -0.048 0.000 2.251 156 A HA 0.432 4.750 4.320 -0.003 0.000 0.209 156 A C 1.677 179.224 177.584 -0.061 0.000 1.187 156 A CA 1.122 53.122 52.037 -0.062 0.000 0.823 156 A CB -0.612 18.297 19.000 -0.151 0.000 0.846 156 A HN 1.747 nan 8.150 nan 0.000 0.486 157 G N -2.487 106.283 108.800 -0.049 0.000 2.144 157 G HA2 0.204 4.162 3.960 -0.003 0.000 0.218 157 G HA3 0.204 4.162 3.960 -0.003 0.000 0.218 157 G C 1.341 176.217 174.900 -0.041 0.000 0.988 157 G CA 0.555 45.634 45.100 -0.036 0.000 0.659 157 G HN 2.053 nan 8.290 nan 0.000 0.522 158 G N -1.257 107.508 108.800 -0.058 0.000 2.132 158 G HA2 0.000 3.958 3.960 -0.003 0.000 0.234 158 G HA3 0.000 3.958 3.960 -0.003 0.000 0.234 158 G C 1.192 176.050 174.900 -0.069 0.000 0.989 158 G CA 1.682 46.750 45.100 -0.053 0.000 0.676 158 G HN 2.167 nan 8.290 nan 0.000 0.522 159 T N -2.382 112.113 114.554 -0.099 0.000 3.065 159 T HA 0.453 4.801 4.350 -0.003 0.000 0.252 159 T C 1.157 175.763 174.700 -0.155 0.000 1.099 159 T CA 0.480 62.516 62.100 -0.106 0.000 1.063 159 T CB 0.679 69.490 68.868 -0.095 0.000 0.948 159 T HN 0.651 nan 8.240 nan 0.000 0.506 160 V N 3.158 122.932 119.914 -0.234 0.000 2.673 160 V HA 0.330 4.448 4.120 -0.003 0.000 0.303 160 V C 0.997 176.985 176.094 -0.177 0.000 1.046 160 V CA -0.681 61.411 62.300 -0.348 0.000 1.126 160 V CB -0.696 30.773 31.823 -0.589 0.000 0.934 160 V HN 0.889 nan 8.190 nan 0.000 0.487 161 C N 2.452 121.684 119.300 -0.114 0.000 3.340 161 C HA 1.096 5.554 4.460 -0.003 0.000 0.333 161 C C 0.196 175.234 174.990 0.081 0.000 1.464 161 C CA -0.076 58.940 59.018 -0.003 0.000 1.337 161 C CB 1.161 28.904 27.740 0.006 0.000 1.740 161 C HN 1.365 nan 8.230 nan 0.000 0.450 162 G N -0.221 108.660 108.800 0.136 0.000 2.336 162 G HA2 0.719 4.677 3.960 -0.003 0.000 0.286 162 G HA3 0.719 4.677 3.960 -0.003 0.000 0.286 162 G C -0.942 174.072 174.900 0.190 0.000 1.269 162 G CA 0.515 45.733 45.100 0.198 0.000 0.873 162 G HN 2.140 nan 8.290 nan 0.000 0.494 163 T N -2.791 111.868 114.554 0.176 0.000 2.883 163 T HA 0.689 5.037 4.350 -0.003 0.000 0.301 163 T C -0.584 174.186 174.700 0.117 0.000 1.158 163 T CA -0.548 61.646 62.100 0.156 0.000 1.007 163 T CB 1.629 70.606 68.868 0.181 0.000 1.186 163 T HN 1.078 nan 8.240 nan 0.000 0.499 164 V N 2.933 122.912 119.914 0.108 0.000 2.686 164 V HA 0.573 4.691 4.120 -0.003 0.000 0.295 164 V C 1.193 177.327 176.094 0.067 0.000 1.055 164 V CA 0.107 62.461 62.300 0.090 0.000 1.050 164 V CB 0.945 32.828 31.823 0.099 0.000 0.984 164 V HN 1.301 nan 8.190 nan 0.000 0.482 165 T N 0.125 114.707 114.554 0.046 0.000 2.724 165 T HA 0.355 4.702 4.350 -0.003 0.000 0.274 165 T C 0.916 175.641 174.700 0.041 0.000 0.984 165 T CA 0.102 62.225 62.100 0.039 0.000 1.024 165 T CB 1.582 70.463 68.868 0.022 0.000 1.320 165 T HN 0.638 nan 8.240 nan 0.000 0.555 166 S N -1.320 114.421 115.700 0.068 0.000 2.524 166 S HA 0.557 5.025 4.470 -0.003 0.000 0.216 166 S C 0.995 175.646 174.600 0.084 0.000 0.987 166 S CA 0.155 58.407 58.200 0.087 0.000 0.909 166 S CB -0.519 62.754 63.200 0.121 0.000 0.781 166 S HN 1.625 nan 8.310 nan 0.000 0.521 167 G N -0.810 108.008 108.800 0.029 0.000 2.316 167 G HA2 0.440 4.398 3.960 -0.003 0.000 0.296 167 G HA3 0.440 4.398 3.960 -0.003 0.000 0.296 167 G C 0.420 175.307 174.900 -0.022 0.000 1.399 167 G CA -0.221 44.879 45.100 0.000 0.000 0.833 167 G HN 0.301 nan 8.290 nan 0.000 0.565 168 G N -0.702 108.081 108.800 -0.030 0.000 2.442 168 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.219 168 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.219 168 G C 1.735 176.602 174.900 -0.056 0.000 1.141 168 G CA 2.526 47.599 45.100 -0.045 0.000 0.763 168 G HN 0.886 nan 8.290 nan 0.000 0.554 169 T N 0.301 114.839 114.554 -0.025 0.000 2.684 169 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 169 T C 2.135 176.880 174.700 0.075 0.000 1.036 169 T CA 1.631 63.729 62.100 -0.004 0.000 1.148 169 T CB -0.182 68.721 68.868 0.059 0.000 0.863 169 T HN 0.605 nan 8.240 nan 0.000 0.436 170 E N 0.649 120.932 120.200 0.139 0.000 2.077 170 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 170 E C 2.309 178.961 176.600 0.087 0.000 0.989 170 E CA 1.241 57.782 56.400 0.236 0.000 0.800 170 E CB -0.108 29.736 29.700 0.240 0.000 0.746 170 E HN 0.328 nan 8.360 nan 0.000 0.452 171 S N 0.759 116.470 115.700 0.017 0.000 2.359 171 S HA -0.165 4.303 4.470 -0.003 0.000 0.224 171 S C 1.926 176.478 174.600 -0.081 0.000 1.035 171 S CA 1.234 59.418 58.200 -0.028 0.000 1.018 171 S CB -0.272 62.923 63.200 -0.009 0.000 0.876 171 S HN 0.293 nan 8.310 nan 0.000 0.448 172 L N 0.986 122.139 121.223 -0.116 0.000 2.027 172 L HA -0.095 4.243 4.340 -0.003 0.000 0.206 172 L C 2.307 179.095 176.870 -0.137 0.000 1.074 172 L CA 1.054 55.727 54.840 -0.279 0.000 0.745 172 L CB -0.696 41.088 42.059 -0.458 0.000 0.898 172 L HN 0.299 nan 8.230 nan 0.000 0.433 173 L N -0.438 120.831 121.223 0.077 0.000 2.012 173 L HA -0.260 4.078 4.340 -0.003 0.000 0.210 173 L C 2.593 179.632 176.870 0.283 0.000 1.073 173 L CA 1.329 56.409 54.840 0.401 0.000 0.748 173 L CB -0.603 41.906 42.059 0.750 0.000 0.891 173 L HN 0.274 nan 8.230 nan 0.000 0.431 174 L N -0.260 120.988 121.223 0.041 0.000 2.042 174 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 174 L C 2.903 179.739 176.870 -0.058 0.000 1.076 174 L CA 1.250 55.997 54.840 -0.155 0.000 0.749 174 L CB -0.684 41.237 42.059 -0.229 0.000 0.893 174 L HN 0.270 nan 8.230 nan 0.000 0.432 175 A N -0.457 122.334 122.820 -0.049 0.000 1.877 175 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 175 A C 2.313 179.944 177.584 0.078 0.000 1.186 175 A CA 1.572 53.593 52.037 -0.027 0.000 0.620 175 A CB -0.371 18.472 19.000 -0.262 0.000 0.822 175 A HN 0.263 nan 8.150 nan 0.000 0.443 176 M N -0.226 119.430 119.600 0.093 0.000 2.086 176 M HA -0.141 4.337 4.480 -0.003 0.000 0.261 176 M C 2.182 178.511 176.300 0.050 0.000 1.067 176 M CA 2.037 57.455 55.300 0.196 0.000 1.116 176 M CB -1.127 31.625 32.600 0.254 0.000 1.348 176 M HN 0.588 nan 8.290 nan 0.000 0.407 177 K N -0.109 120.138 120.400 -0.256 0.000 2.063 177 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 177 K C 1.806 178.297 176.600 -0.183 0.000 1.048 177 K CA 1.899 57.878 56.287 -0.513 0.000 0.928 177 K CB -0.039 31.922 32.500 -0.898 0.000 0.713 177 K HN 0.246 nan 8.250 nan 0.000 0.442 178 T N 0.414 114.882 114.554 -0.145 0.000 2.652 178 T HA -0.161 4.187 4.350 -0.003 0.000 0.267 178 T C 1.655 176.272 174.700 -0.139 0.000 1.039 178 T CA 1.752 63.754 62.100 -0.163 0.000 1.153 178 T CB -0.498 68.208 68.868 -0.269 0.000 0.863 178 T HN 0.327 nan 8.240 nan 0.000 0.428 179 Y N 1.111 121.451 120.300 0.068 0.000 2.224 179 Y HA -0.118 4.430 4.550 -0.003 0.000 0.289 179 Y C 2.813 178.835 175.900 0.204 0.000 1.146 179 Y CA 1.176 59.378 58.100 0.171 0.000 1.182 179 Y CB -0.196 38.352 38.460 0.148 0.000 0.983 179 Y HN 0.036 nan 8.280 nan 0.000 0.524 180 R N 0.642 121.279 120.500 0.229 0.000 2.080 180 R HA -0.204 4.133 4.340 -0.003 0.000 0.236 180 R C 1.451 177.788 176.300 0.062 0.000 1.137 180 R CA 2.326 58.509 56.100 0.138 0.000 0.943 180 R CB -0.296 30.062 30.300 0.097 0.000 0.846 180 R HN 0.282 nan 8.270 nan 0.000 0.431 181 D N -0.658 119.754 120.400 0.020 0.000 2.117 181 D HA -0.175 4.463 4.640 -0.003 0.000 0.198 181 D C 1.409 177.555 176.300 -0.257 0.000 0.982 181 D CA 1.098 55.087 54.000 -0.017 0.000 0.828 181 D CB -0.601 40.258 40.800 0.098 0.000 0.967 181 D HN 0.401 nan 8.370 nan 0.000 0.464 182 W N 2.235 123.106 121.300 -0.714 0.000 2.335 182 W HA -0.203 4.455 4.660 -0.004 0.000 0.311 182 W C 2.301 178.565 176.519 -0.426 0.000 1.213 182 W CA 2.583 59.302 57.345 -1.044 0.000 1.274 182 W CB -0.387 28.631 29.460 -0.738 0.000 1.148 182 W HN -0.041 nan 8.180 nan 0.000 0.498 183 A N 0.771 123.386 122.820 -0.342 0.000 1.898 183 A HA -0.176 4.142 4.320 -0.003 0.000 0.216 183 A C 2.145 179.524 177.584 -0.342 0.000 1.181 183 A CA 1.846 53.578 52.037 -0.508 0.000 0.620 183 A CB -1.028 17.899 19.000 -0.122 0.000 0.819 183 A HN 0.470 nan 8.150 nan 0.000 0.442 184 R N -0.308 120.078 120.500 -0.189 0.000 2.073 184 R HA -0.115 4.223 4.340 -0.003 0.000 0.234 184 R C 2.235 178.455 176.300 -0.134 0.000 1.134 184 R CA 1.612 57.644 56.100 -0.114 0.000 0.952 184 R CB -0.400 29.879 30.300 -0.036 0.000 0.850 184 R HN 0.420 nan 8.270 nan 0.000 0.433 185 A N -0.249 122.472 122.820 -0.165 0.000 1.897 185 A HA -0.112 4.206 4.320 -0.003 0.000 0.215 185 A C 2.144 179.638 177.584 -0.149 0.000 1.181 185 A CA 1.842 53.830 52.037 -0.081 0.000 0.620 185 A CB -0.544 18.509 19.000 0.088 0.000 0.821 185 A HN 0.637 nan 8.150 nan 0.000 0.443 186 T N -4.065 110.281 114.554 -0.347 0.000 3.015 186 T HA 0.222 4.570 4.350 -0.003 0.000 0.250 186 T C 1.376 175.877 174.700 -0.331 0.000 1.057 186 T CA 0.813 62.705 62.100 -0.345 0.000 1.066 186 T CB 0.047 68.616 68.868 -0.499 0.000 0.959 186 T HN 0.406 nan 8.240 nan 0.000 0.488 187 K N 0.402 120.574 120.400 -0.380 0.000 2.402 187 K HA 0.445 4.763 4.320 -0.003 0.000 0.204 187 K C 1.277 177.780 176.600 -0.162 0.000 1.056 187 K CA 0.233 56.357 56.287 -0.271 0.000 1.069 187 K CB 0.830 33.127 32.500 -0.339 0.000 0.888 187 K HN 0.359 nan 8.250 nan 0.000 0.546 188 G N 2.304 111.016 108.800 -0.146 0.000 2.153 188 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.252 188 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.252 188 G C 0.061 174.921 174.900 -0.066 0.000 0.994 188 G CA -0.025 45.024 45.100 -0.085 0.000 0.698 188 G HN 0.256 nan 8.290 nan 0.000 0.521 189 I N 1.646 122.165 120.570 -0.085 0.000 2.379 189 I HA 0.301 4.469 4.170 -0.003 0.000 0.290 189 I C 1.690 177.795 176.117 -0.020 0.000 1.063 189 I CA 0.640 61.913 61.300 -0.046 0.000 1.351 189 I CB 1.218 39.191 38.000 -0.046 0.000 1.410 189 I HN 0.263 nan 8.210 nan 0.000 0.505 190 T N 1.430 115.984 114.554 -0.001 0.000 3.010 190 T HA 0.330 4.678 4.350 -0.003 0.000 0.257 190 T C 0.588 175.307 174.700 0.031 0.000 1.020 190 T CA -0.016 62.093 62.100 0.016 0.000 0.938 190 T CB 0.480 69.357 68.868 0.015 0.000 1.049 190 T HN 0.546 nan 8.240 nan 0.000 0.522 191 A N 3.106 125.944 122.820 0.029 0.000 3.064 191 A HA 0.688 5.006 4.320 -0.003 0.000 0.339 191 A C -2.941 174.670 177.584 0.045 0.000 1.078 191 A CA -1.582 50.479 52.037 0.039 0.000 0.869 191 A CB 0.355 19.373 19.000 0.030 0.000 1.067 191 A HN 0.294 nan 8.150 nan 0.000 0.480 192 P HA 0.368 nan 4.420 nan 0.000 0.275 192 P C -0.415 176.929 177.300 0.074 0.000 1.228 192 P CA 0.204 63.347 63.100 0.071 0.000 0.786 192 P CB 0.925 32.684 31.700 0.100 0.000 0.927 193 E N 0.219 120.458 120.200 0.065 0.000 2.312 193 E HA 0.732 5.080 4.350 -0.003 0.000 0.267 193 E C -1.082 175.551 176.600 0.056 0.000 0.894 193 E CA -1.219 55.214 56.400 0.055 0.000 0.773 193 E CB 2.418 32.136 29.700 0.030 0.000 1.241 193 E HN 0.434 nan 8.360 nan 0.000 0.432 194 A N 1.411 124.261 122.820 0.049 0.000 2.393 194 A HA 0.591 4.909 4.320 -0.003 0.000 0.306 194 A C -1.069 176.506 177.584 -0.016 0.000 1.050 194 A CA -0.633 51.422 52.037 0.030 0.000 0.724 194 A CB 1.354 20.405 19.000 0.086 0.000 1.248 194 A HN 0.300 nan 8.150 nan 0.000 0.424 195 V N 3.008 122.888 119.914 -0.058 0.000 2.384 195 V HA 0.635 4.753 4.120 -0.003 0.000 0.287 195 V C -0.026 175.986 176.094 -0.137 0.000 1.020 195 V CA -0.320 61.929 62.300 -0.084 0.000 0.850 195 V CB 1.034 32.807 31.823 -0.084 0.000 0.987 195 V HN 1.229 nan 8.190 nan 0.000 0.436 196 V N 3.696 123.510 119.914 -0.167 0.000 3.078 196 V HA 0.796 4.914 4.120 -0.003 0.000 0.311 196 V C -2.991 173.004 176.094 -0.164 0.000 1.138 196 V CA -2.831 59.318 62.300 -0.253 0.000 1.007 196 V CB 2.473 33.975 31.823 -0.535 0.000 1.045 196 V HN 0.599 nan 8.190 nan 0.000 0.432 197 P HA 0.241 nan 4.420 nan 0.000 0.272 197 P C 1.185 178.457 177.300 -0.047 0.000 1.230 197 P CA 0.269 63.327 63.100 -0.069 0.000 0.788 197 P CB 0.808 32.484 31.700 -0.040 0.000 0.949 198 V N -0.402 119.509 119.914 -0.005 0.000 2.720 198 V HA -0.203 3.915 4.120 -0.003 0.000 0.256 198 V C 1.685 177.807 176.094 0.046 0.000 1.082 198 V CA 2.236 64.549 62.300 0.022 0.000 1.101 198 V CB -2.002 29.847 31.823 0.043 0.000 0.693 198 V HN 0.595 nan 8.190 nan 0.000 0.479 199 S N 1.202 116.935 115.700 0.055 0.000 2.489 199 S HA 0.351 4.818 4.470 -0.003 0.000 0.228 199 S C 1.264 175.912 174.600 0.080 0.000 0.995 199 S CA 0.300 58.539 58.200 0.065 0.000 0.934 199 S CB -0.645 62.605 63.200 0.084 0.000 0.771 199 S HN 1.196 nan 8.310 nan 0.000 0.522 200 A N 2.801 125.654 122.820 0.054 0.000 2.520 200 A HA 0.134 4.452 4.320 -0.003 0.000 0.235 200 A C 0.489 178.241 177.584 0.279 0.000 1.065 200 A CA -0.156 51.947 52.037 0.110 0.000 0.764 200 A CB -0.398 18.477 19.000 -0.209 0.000 1.002 200 A HN 0.605 nan 8.150 nan 0.000 0.502 201 H N 1.588 120.888 119.070 0.384 0.000 3.038 201 H HA 0.088 4.642 4.556 -0.003 0.000 0.338 201 H C 1.543 177.022 175.328 0.251 0.000 1.041 201 H CA 0.732 56.942 56.048 0.269 0.000 1.394 201 H CB 0.802 30.683 29.762 0.198 0.000 1.357 201 H HN 0.748 nan 8.280 nan 0.000 0.600 202 A N 4.878 127.500 122.820 -0.331 0.000 2.032 202 A HA -0.215 4.103 4.320 -0.003 0.000 0.221 202 A C 2.482 180.080 177.584 0.023 0.000 1.165 202 A CA 1.679 53.628 52.037 -0.146 0.000 0.645 202 A CB -0.835 18.006 19.000 -0.265 0.000 0.807 202 A HN 0.835 nan 8.150 nan 0.000 0.453 203 A N -1.162 121.782 122.820 0.207 0.000 2.032 203 A HA -0.074 4.244 4.320 -0.003 0.000 0.221 203 A C 1.850 179.391 177.584 -0.071 0.000 1.165 203 A CA 1.469 53.558 52.037 0.088 0.000 0.645 203 A CB -0.799 18.259 19.000 0.097 0.000 0.807 203 A HN 0.530 nan 8.150 nan 0.000 0.453 204 F N 0.195 120.196 119.950 0.084 0.000 2.216 204 F HA -0.154 4.371 4.527 -0.003 0.000 0.300 204 F C 2.210 178.011 175.800 0.002 0.000 1.085 204 F CA 1.576 59.608 58.000 0.053 0.000 1.326 204 F CB -0.118 38.923 39.000 0.068 0.000 1.027 204 F HN 0.273 nan 8.300 nan 0.000 0.497 205 D N 0.009 120.491 120.400 0.138 0.000 2.149 205 D HA -0.123 4.515 4.640 -0.003 0.000 0.201 205 D C 2.113 178.358 176.300 -0.091 0.000 0.972 205 D CA 0.837 54.859 54.000 0.037 0.000 0.835 205 D CB -0.086 40.729 40.800 0.025 0.000 0.966 205 D HN 0.295 nan 8.370 nan 0.000 0.476 206 K N 0.858 121.136 120.400 -0.203 0.000 2.009 206 K HA -0.143 4.175 4.320 -0.003 0.000 0.210 206 K C 2.185 178.310 176.600 -0.791 0.000 1.049 206 K CA 1.253 57.198 56.287 -0.569 0.000 0.929 206 K CB -0.073 32.070 32.500 -0.594 0.000 0.714 206 K HN -0.023 nan 8.250 nan 0.000 0.440 207 A N 1.249 123.835 122.820 -0.390 0.000 1.902 207 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 207 A C 2.329 179.930 177.584 0.029 0.000 1.181 207 A CA 1.931 53.899 52.037 -0.115 0.000 0.623 207 A CB -0.759 18.367 19.000 0.210 0.000 0.818 207 A HN 0.388 nan 8.150 nan 0.000 0.443 208 A N -0.483 122.368 122.820 0.052 0.000 1.873 208 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 208 A C 2.142 179.757 177.584 0.052 0.000 1.193 208 A CA 1.953 54.048 52.037 0.096 0.000 0.629 208 A CB -0.742 18.308 19.000 0.085 0.000 0.826 208 A HN 0.661 nan 8.150 nan 0.000 0.447 209 Q N -1.782 118.004 119.800 -0.024 0.000 2.079 209 Q HA -0.158 4.180 4.340 -0.003 0.000 0.200 209 Q C 2.070 178.120 176.000 0.083 0.000 0.974 209 Q CA 1.601 57.419 55.803 0.024 0.000 0.840 209 Q CB -0.319 28.431 28.738 0.020 0.000 0.898 209 Q HN 0.785 nan 8.270 nan 0.000 0.430 210 Y N -0.633 119.502 120.300 -0.276 0.000 2.163 210 Y HA -0.138 4.411 4.550 -0.003 0.000 0.288 210 Y C 1.621 177.305 175.900 -0.360 0.000 1.136 210 Y CA 0.636 58.434 58.100 -0.504 0.000 1.147 210 Y CB -0.530 37.256 38.460 -1.124 0.000 0.987 210 Y HN 0.118 nan 8.280 nan 0.000 0.509 211 F N -1.006 119.085 119.950 0.233 0.000 2.695 211 F HA 0.377 4.902 4.527 -0.004 0.000 0.303 211 F C 1.580 177.456 175.800 0.128 0.000 1.091 211 F CA 0.196 58.300 58.000 0.173 0.000 1.300 211 F CB 0.162 39.273 39.000 0.186 0.000 1.071 211 F HN 0.087 nan 8.300 nan 0.000 0.578 212 G N 2.325 111.261 108.800 0.227 0.000 2.298 212 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.287 212 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.287 212 G C -0.316 174.681 174.900 0.162 0.000 1.075 212 G CA -0.205 44.991 45.100 0.160 0.000 0.960 212 G HN 0.380 nan 8.290 nan 0.000 0.502 213 I N -0.166 120.509 120.570 0.176 0.000 2.404 213 I HA 0.336 4.504 4.170 -0.003 0.000 0.293 213 I C 0.636 176.823 176.117 0.116 0.000 0.992 213 I CA -0.936 60.459 61.300 0.158 0.000 1.149 213 I CB 1.818 39.941 38.000 0.205 0.000 1.315 213 I HN 0.119 nan 8.210 nan 0.000 0.446 214 K N 6.772 127.226 120.400 0.089 0.000 2.349 214 K HA 0.253 4.571 4.320 -0.003 0.000 0.289 214 K C -1.127 175.511 176.600 0.063 0.000 1.064 214 K CA -0.499 55.828 56.287 0.066 0.000 0.947 214 K CB 0.734 33.263 32.500 0.049 0.000 1.007 214 K HN 0.425 nan 8.250 nan 0.000 0.478 215 L N 5.965 127.224 121.223 0.060 0.000 2.264 215 L HA 0.258 4.596 4.340 -0.003 0.000 0.289 215 L C -1.209 175.675 176.870 0.024 0.000 1.044 215 L CA -0.326 54.546 54.840 0.053 0.000 0.807 215 L CB 1.536 43.639 42.059 0.072 0.000 1.192 215 L HN 0.378 nan 8.230 nan 0.000 0.425 216 V N 6.400 126.317 119.914 0.003 0.000 2.334 216 V HA 0.492 4.610 4.120 -0.003 0.000 0.281 216 V C 0.236 176.312 176.094 -0.030 0.000 1.016 216 V CA -0.654 61.639 62.300 -0.011 0.000 0.832 216 V CB 1.039 32.852 31.823 -0.017 0.000 0.999 216 V HN 0.656 nan 8.190 nan 0.000 0.439 217 R N 2.866 123.353 120.500 -0.022 0.000 2.297 217 R HA 0.590 4.928 4.340 -0.003 0.000 0.308 217 R C 0.182 176.466 176.300 -0.027 0.000 1.029 217 R CA -0.334 55.747 56.100 -0.032 0.000 0.929 217 R CB 1.604 31.896 30.300 -0.013 0.000 1.046 217 R HN 0.818 nan 8.270 nan 0.000 0.461 218 T N 0.695 115.227 114.554 -0.037 0.000 2.925 218 T HA 0.489 4.837 4.350 -0.003 0.000 0.285 218 T C -2.480 172.207 174.700 -0.022 0.000 1.021 218 T CA -2.559 59.522 62.100 -0.031 0.000 1.042 218 T CB 1.967 70.809 68.868 -0.042 0.000 1.037 218 T HN 0.209 nan 8.240 nan 0.000 0.481 219 P HA 0.323 nan 4.420 nan 0.000 0.272 219 P C -0.531 176.752 177.300 -0.028 0.000 1.240 219 P CA -0.590 62.497 63.100 -0.022 0.000 0.791 219 P CB 0.416 32.098 31.700 -0.030 0.000 0.978 220 L N 0.991 122.192 121.223 -0.037 0.000 2.375 220 L HA 0.396 4.734 4.340 -0.003 0.000 0.268 220 L C 1.015 177.820 176.870 -0.108 0.000 1.058 220 L CA -0.877 53.931 54.840 -0.054 0.000 0.803 220 L CB 0.581 42.618 42.059 -0.038 0.000 1.212 220 L HN 0.429 nan 8.230 nan 0.000 0.451 221 D N 0.703 121.039 120.400 -0.106 0.000 2.440 221 D HA 0.180 4.818 4.640 -0.003 0.000 0.269 221 D C 0.868 177.032 176.300 -0.227 0.000 1.249 221 D CA -0.127 53.797 54.000 -0.127 0.000 1.055 221 D CB 0.619 41.373 40.800 -0.077 0.000 1.104 221 D HN 0.513 nan 8.370 nan 0.000 0.561 222 A N -0.752 121.956 122.820 -0.186 0.000 2.067 222 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 222 A C 1.219 178.681 177.584 -0.204 0.000 1.158 222 A CA 1.170 53.070 52.037 -0.228 0.000 0.661 222 A CB -0.493 18.434 19.000 -0.122 0.000 0.801 222 A HN 0.530 nan 8.150 nan 0.000 0.452 223 D N -2.132 118.212 120.400 -0.093 0.000 2.325 223 D HA 0.186 4.824 4.640 -0.003 0.000 0.225 223 D C -0.581 175.824 176.300 0.174 0.000 1.096 223 D CA -0.018 54.014 54.000 0.053 0.000 0.844 223 D CB -0.197 40.623 40.800 0.033 0.000 0.925 223 D HN 0.492 nan 8.370 nan 0.000 0.513 224 Y N -0.342 119.931 120.300 -0.044 0.000 4.490 224 Y HA -0.310 4.238 4.550 -0.003 0.000 0.233 224 Y C 0.569 176.482 175.900 0.022 0.000 1.101 224 Y CA 0.419 58.510 58.100 -0.016 0.000 2.010 224 Y CB -1.787 36.633 38.460 -0.068 0.000 1.622 224 Y HN 0.021 nan 8.280 nan 0.000 0.675 225 R N 0.625 121.170 120.500 0.075 0.000 2.643 225 R HA 0.769 5.107 4.340 -0.003 0.000 0.272 225 R C 0.480 176.789 176.300 0.015 0.000 0.995 225 R CA -0.284 55.845 56.100 0.048 0.000 1.032 225 R CB 1.042 31.357 30.300 0.025 0.000 1.126 225 R HN 0.197 nan 8.270 nan 0.000 0.505 226 A N 1.657 124.483 122.820 0.011 0.000 2.567 226 A HA -0.073 4.245 4.320 -0.003 0.000 0.240 226 A C 0.021 177.594 177.584 -0.019 0.000 1.053 226 A CA 0.113 52.145 52.037 -0.008 0.000 0.755 226 A CB -0.075 18.914 19.000 -0.018 0.000 0.978 226 A HN 0.622 nan 8.150 nan 0.000 0.507 227 D N 2.757 123.140 120.400 -0.027 0.000 2.352 227 D HA 0.254 4.892 4.640 -0.003 0.000 0.245 227 D C 1.002 177.285 176.300 -0.028 0.000 1.224 227 D CA -0.182 53.800 54.000 -0.030 0.000 0.879 227 D CB 0.959 41.738 40.800 -0.036 0.000 1.057 227 D HN 0.129 nan 8.370 nan 0.000 0.491 228 V N 4.220 124.120 119.914 -0.023 0.000 2.719 228 V HA -0.113 4.005 4.120 -0.003 0.000 0.252 228 V C 2.433 178.516 176.094 -0.019 0.000 1.065 228 V CA 1.457 63.744 62.300 -0.021 0.000 1.086 228 V CB -0.595 31.220 31.823 -0.014 0.000 0.700 228 V HN 0.647 nan 8.190 nan 0.000 0.467 229 A N 0.633 123.444 122.820 -0.016 0.000 1.908 229 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 229 A C 2.426 179.999 177.584 -0.019 0.000 1.181 229 A CA 2.139 54.168 52.037 -0.012 0.000 0.627 229 A CB -0.721 18.272 19.000 -0.012 0.000 0.818 229 A HN 0.560 nan 8.150 nan 0.000 0.445 230 A N -0.694 122.112 122.820 -0.025 0.000 1.969 230 A HA -0.054 4.264 4.320 -0.003 0.000 0.218 230 A C 2.237 179.798 177.584 -0.038 0.000 1.169 230 A CA 1.634 53.654 52.037 -0.029 0.000 0.635 230 A CB -0.521 18.462 19.000 -0.030 0.000 0.810 230 A HN 0.543 nan 8.150 nan 0.000 0.445 231 M N -1.211 118.363 119.600 -0.043 0.000 2.117 231 M HA -0.150 4.328 4.480 -0.003 0.000 0.262 231 M C 2.411 178.665 176.300 -0.077 0.000 1.065 231 M CA 1.933 57.197 55.300 -0.060 0.000 1.114 231 M CB -0.401 32.163 32.600 -0.061 0.000 1.361 231 M HN 0.508 nan 8.290 nan 0.000 0.408 232 R N 1.072 121.537 120.500 -0.059 0.000 2.083 232 R HA -0.184 4.154 4.340 -0.003 0.000 0.237 232 R C 1.756 178.020 176.300 -0.061 0.000 1.137 232 R CA 1.956 58.018 56.100 -0.064 0.000 0.951 232 R CB -0.200 30.102 30.300 0.003 0.000 0.851 232 R HN 0.441 nan 8.270 nan 0.000 0.434 233 E N -0.298 119.881 120.200 -0.035 0.000 2.209 233 E HA -0.177 4.171 4.350 -0.003 0.000 0.196 233 E C 1.688 178.265 176.600 -0.037 0.000 0.993 233 E CA 1.098 57.483 56.400 -0.026 0.000 0.819 233 E CB -0.051 29.638 29.700 -0.018 0.000 0.745 233 E HN 0.493 nan 8.360 nan 0.000 0.477 234 A N 0.848 123.637 122.820 -0.053 0.000 2.169 234 A HA 0.050 4.368 4.320 -0.003 0.000 0.212 234 A C 1.085 178.628 177.584 -0.068 0.000 1.153 234 A CA 0.018 52.024 52.037 -0.052 0.000 0.756 234 A CB -0.136 18.833 19.000 -0.052 0.000 0.813 234 A HN 0.059 nan 8.150 nan 0.000 0.471 235 I N 1.721 122.225 120.570 -0.110 0.000 2.496 235 I HA 0.202 4.370 4.170 -0.003 0.000 0.285 235 I C 0.830 176.899 176.117 -0.080 0.000 1.080 235 I CA 0.107 61.318 61.300 -0.149 0.000 1.404 235 I CB 1.195 38.982 38.000 -0.356 0.000 1.403 235 I HN 0.339 nan 8.210 nan 0.000 0.539 236 T N 2.555 117.082 114.554 -0.045 0.000 2.888 236 T HA 0.437 4.785 4.350 -0.003 0.000 0.288 236 T C -2.239 172.467 174.700 0.010 0.000 1.063 236 T CA -1.824 60.272 62.100 -0.007 0.000 1.010 236 T CB 1.827 70.694 68.868 -0.003 0.000 1.214 236 T HN 0.213 nan 8.240 nan 0.000 0.533 237 P HA 0.057 nan 4.420 nan 0.000 0.225 237 P C 0.823 178.133 177.300 0.016 0.000 1.148 237 P CA 0.643 63.758 63.100 0.025 0.000 0.779 237 P CB -0.019 31.693 31.700 0.019 0.000 0.780 238 N N -1.844 116.865 118.700 0.014 0.000 2.336 238 N HA 0.017 4.755 4.740 -0.003 0.000 0.189 238 N C 0.056 175.581 175.510 0.025 0.000 1.113 238 N CA 0.494 53.554 53.050 0.016 0.000 0.858 238 N CB -0.379 38.119 38.487 0.018 0.000 0.970 238 N HN 0.098 nan 8.380 nan 0.000 0.471 239 T N 0.434 115.000 114.554 0.019 0.000 2.870 239 T HA 0.141 4.489 4.350 -0.003 0.000 0.300 239 T C 1.707 176.439 174.700 0.054 0.000 0.989 239 T CA -0.221 61.890 62.100 0.019 0.000 1.139 239 T CB 1.631 70.485 68.868 -0.023 0.000 0.920 239 T HN 0.052 nan 8.240 nan 0.000 0.537 240 V N 1.521 121.483 119.914 0.080 0.000 3.635 240 V HA 0.579 4.697 4.120 -0.003 0.000 0.266 240 V C 0.343 176.492 176.094 0.092 0.000 1.316 240 V CA -0.023 62.379 62.300 0.171 0.000 1.060 240 V CB 0.277 32.241 31.823 0.235 0.000 0.820 240 V HN 0.560 nan 8.190 nan 0.000 0.447 241 V N 0.971 120.860 119.914 -0.042 0.000 3.000 241 V HA 0.683 4.801 4.120 -0.003 0.000 0.300 241 V C -1.158 174.852 176.094 -0.139 0.000 1.251 241 V CA -0.035 62.127 62.300 -0.231 0.000 0.972 241 V CB 2.305 33.856 31.823 -0.452 0.000 1.065 241 V HN 0.636 nan 8.190 nan 0.000 0.431 242 V N 3.235 123.058 119.914 -0.152 0.000 2.769 242 V HA 1.087 5.205 4.120 -0.003 0.000 0.312 242 V C -0.009 176.025 176.094 -0.101 0.000 1.058 242 V CA -0.097 62.133 62.300 -0.116 0.000 0.952 242 V CB 1.425 33.188 31.823 -0.099 0.000 1.019 242 V HN 1.775 nan 8.190 nan 0.000 0.445 243 A N 1.767 124.519 122.820 -0.112 0.000 2.454 243 A HA 1.046 5.364 4.320 -0.003 0.000 0.302 243 A C -0.054 177.475 177.584 -0.092 0.000 1.079 243 A CA -0.205 51.790 52.037 -0.070 0.000 0.731 243 A CB 1.801 20.723 19.000 -0.129 0.000 1.299 243 A HN 1.948 nan 8.150 nan 0.000 0.413 244 G N -0.307 108.472 108.800 -0.035 0.000 2.619 244 G HA2 0.576 4.534 3.960 -0.003 0.000 0.296 244 G HA3 0.576 4.534 3.960 -0.003 0.000 0.296 244 G C -0.890 174.023 174.900 0.021 0.000 1.334 244 G CA -0.355 44.729 45.100 -0.027 0.000 0.934 244 G HN 0.805 nan 8.290 nan 0.000 0.476 245 S N -0.781 114.937 115.700 0.030 0.000 2.509 245 S HA 0.701 5.169 4.470 -0.003 0.000 0.297 245 S C 0.113 174.721 174.600 0.015 0.000 1.118 245 S CA -0.184 58.054 58.200 0.063 0.000 1.074 245 S CB 1.732 64.988 63.200 0.093 0.000 1.038 245 S HN 1.378 nan 8.310 nan 0.000 0.498 246 A N 3.942 126.762 122.820 0.000 0.000 3.216 246 A HA 0.615 4.933 4.320 -0.003 0.000 0.321 246 A C -2.966 174.554 177.584 -0.106 0.000 1.042 246 A CA -1.256 50.723 52.037 -0.096 0.000 0.838 246 A CB 0.284 19.215 19.000 -0.114 0.000 1.136 246 A HN 0.493 nan 8.150 nan 0.000 0.483 247 P HA 0.532 nan 4.420 nan 0.000 0.288 247 P C 0.510 177.797 177.300 -0.023 0.000 1.297 247 P CA -0.316 62.730 63.100 -0.091 0.000 0.864 247 P CB 0.992 32.560 31.700 -0.221 0.000 1.237 248 G N -0.853 107.944 108.800 -0.005 0.000 2.483 248 G HA2 0.015 3.973 3.960 -0.003 0.000 0.248 248 G HA3 0.015 3.973 3.960 -0.003 0.000 0.248 248 G C 0.275 175.208 174.900 0.055 0.000 1.248 248 G CA -0.157 44.983 45.100 0.067 0.000 0.838 248 G HN 0.535 nan 8.290 nan 0.000 0.566 249 Y N 3.044 123.380 120.300 0.060 0.000 2.145 249 Y HA -0.076 4.472 4.550 -0.003 0.000 0.286 249 Y C 0.024 175.956 175.900 0.053 0.000 1.145 249 Y CA 1.994 60.152 58.100 0.097 0.000 1.148 249 Y CB -0.624 37.972 38.460 0.227 0.000 0.981 249 Y HN 0.450 nan 8.280 nan 0.000 0.507 250 P HA -0.135 nan 4.420 nan 0.000 0.215 250 P C 0.379 177.455 177.300 -0.373 0.000 1.157 250 P CA 2.500 65.416 63.100 -0.307 0.000 0.868 250 P CB -0.061 31.258 31.700 -0.634 0.000 0.788 251 H N -4.071 114.939 119.070 -0.100 0.000 3.058 251 H HA 0.413 4.967 4.556 -0.003 0.000 0.266 251 H C 1.064 176.229 175.328 -0.271 0.000 1.135 251 H CA 0.149 56.076 56.048 -0.201 0.000 1.174 251 H CB 0.304 29.931 29.762 -0.224 0.000 1.581 251 H HN 0.048 nan 8.280 nan 0.000 0.553 252 G N 1.895 110.555 108.800 -0.233 0.000 2.179 252 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.257 252 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.257 252 G C 0.342 175.071 174.900 -0.286 0.000 1.010 252 G CA 0.512 45.376 45.100 -0.394 0.000 0.736 252 G HN 0.477 nan 8.290 nan 0.000 0.513 253 V N -2.391 117.445 119.914 -0.129 0.000 2.612 253 V HA 0.851 4.969 4.120 -0.003 0.000 0.301 253 V C 0.619 176.677 176.094 -0.060 0.000 1.046 253 V CA -1.144 61.112 62.300 -0.073 0.000 0.946 253 V CB 2.161 33.988 31.823 0.006 0.000 1.003 253 V HN 0.533 nan 8.190 nan 0.000 0.459 254 V N 3.904 123.785 119.914 -0.055 0.000 2.432 254 V HA 0.329 4.447 4.120 -0.003 0.000 0.275 254 V C 0.285 176.369 176.094 -0.016 0.000 1.043 254 V CA -0.322 61.947 62.300 -0.052 0.000 0.925 254 V CB 0.758 32.536 31.823 -0.075 0.000 0.985 254 V HN 0.994 nan 8.190 nan 0.000 0.466 255 D N 6.012 126.408 120.400 -0.008 0.000 2.363 255 D HA 0.183 4.821 4.640 -0.003 0.000 0.240 255 D C -2.248 174.053 176.300 0.002 0.000 1.236 255 D CA -1.343 52.658 54.000 0.001 0.000 0.927 255 D CB 0.680 41.480 40.800 -0.001 0.000 1.150 255 D HN 0.323 nan 8.370 nan 0.000 0.458 256 P HA 0.098 nan 4.420 nan 0.000 0.241 256 P C 0.824 178.123 177.300 -0.001 0.000 1.760 256 P CA -0.151 62.950 63.100 0.001 0.000 1.081 256 P CB -0.039 31.659 31.700 -0.003 0.000 1.975 257 I N 2.406 122.980 120.570 0.007 0.000 2.208 257 I HA -0.140 4.028 4.170 -0.003 0.000 0.245 257 I C -0.637 175.472 176.117 -0.012 0.000 1.097 257 I CA 1.324 62.623 61.300 -0.001 0.000 1.363 257 I CB -2.656 35.359 38.000 0.026 0.000 1.051 257 I HN 0.193 nan 8.210 nan 0.000 0.413 258 P HA -0.157 nan 4.420 nan 0.000 0.215 258 P C 1.549 178.845 177.300 -0.008 0.000 1.153 258 P CA 1.516 64.610 63.100 -0.011 0.000 0.853 258 P CB -0.135 31.562 31.700 -0.004 0.000 0.788 259 E N -0.143 120.054 120.200 -0.004 0.000 2.072 259 E HA -0.106 4.242 4.350 -0.003 0.000 0.190 259 E C 2.196 178.795 176.600 -0.001 0.000 0.982 259 E CA 1.058 57.458 56.400 -0.001 0.000 0.803 259 E CB -1.241 28.459 29.700 -0.001 0.000 0.755 259 E HN 0.291 nan 8.360 nan 0.000 0.453 260 I N 2.092 122.655 120.570 -0.011 0.000 2.163 260 I HA -0.270 3.898 4.170 -0.003 0.000 0.243 260 I C 2.749 178.856 176.117 -0.016 0.000 1.085 260 I CA 1.439 62.727 61.300 -0.019 0.000 1.347 260 I CB -0.518 37.463 38.000 -0.032 0.000 1.044 260 I HN 0.069 nan 8.210 nan 0.000 0.408 261 A N 0.691 123.498 122.820 -0.022 0.000 1.933 261 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 261 A C 2.526 180.111 177.584 0.002 0.000 1.175 261 A CA 1.856 53.880 52.037 -0.022 0.000 0.628 261 A CB -0.762 18.215 19.000 -0.039 0.000 0.814 261 A HN 0.456 nan 8.150 nan 0.000 0.444 262 A N -0.526 122.298 122.820 0.007 0.000 1.930 262 A HA 0.026 4.344 4.320 -0.003 0.000 0.217 262 A C 2.165 179.776 177.584 0.045 0.000 1.175 262 A CA 1.282 53.330 52.037 0.019 0.000 0.627 262 A CB -0.508 18.499 19.000 0.012 0.000 0.815 262 A HN 0.491 nan 8.150 nan 0.000 0.443 263 L N -0.651 120.606 121.223 0.057 0.000 2.017 263 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 263 L C 2.978 179.958 176.870 0.184 0.000 1.073 263 L CA 1.573 56.487 54.840 0.123 0.000 0.745 263 L CB -0.582 41.515 42.059 0.064 0.000 0.894 263 L HN 0.455 nan 8.230 nan 0.000 0.432 264 A N -0.154 122.716 122.820 0.085 0.000 1.865 264 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 264 A C 2.447 180.094 177.584 0.106 0.000 1.191 264 A CA 2.025 54.107 52.037 0.075 0.000 0.623 264 A CB -0.982 18.023 19.000 0.007 0.000 0.826 264 A HN 0.545 nan 8.150 nan 0.000 0.444 265 A N -0.367 122.495 122.820 0.070 0.000 1.940 265 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 265 A C 2.063 179.679 177.584 0.054 0.000 1.176 265 A CA 1.997 54.070 52.037 0.060 0.000 0.631 265 A CB -0.614 18.408 19.000 0.037 0.000 0.814 265 A HN 0.744 nan 8.150 nan 0.000 0.446 266 E N -0.975 119.251 120.200 0.044 0.000 2.153 266 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 266 E C 1.232 177.748 176.600 -0.140 0.000 0.988 266 E CA 1.385 57.754 56.400 -0.051 0.000 0.811 266 E CB -0.171 29.482 29.700 -0.079 0.000 0.746 266 E HN 0.809 nan 8.360 nan 0.000 0.466 267 H N -1.199 117.888 119.070 0.028 0.000 2.551 267 H HA 0.276 4.830 4.556 -0.003 0.000 0.271 267 H C 0.737 176.100 175.328 0.059 0.000 0.984 267 H CA 0.564 56.633 56.048 0.035 0.000 1.164 267 H CB 1.052 30.830 29.762 0.026 0.000 1.437 267 H HN 0.326 nan 8.280 nan 0.000 0.550 268 G N 1.513 110.404 108.800 0.152 0.000 2.295 268 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.287 268 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.287 268 G C 0.252 175.310 174.900 0.263 0.000 1.055 268 G CA 0.780 45.985 45.100 0.175 0.000 0.922 268 G HN 0.592 nan 8.290 nan 0.000 0.503 269 I N -3.100 117.607 120.570 0.228 0.000 3.002 269 I HA 0.907 5.075 4.170 -0.003 0.000 0.310 269 I C 0.793 176.958 176.117 0.081 0.000 1.087 269 I CA -1.101 60.344 61.300 0.243 0.000 1.017 269 I CB 1.702 39.790 38.000 0.147 0.000 1.226 269 I HN 0.225 nan 8.210 nan 0.000 0.443 270 G N 1.024 109.783 108.800 -0.069 0.000 2.614 270 G HA2 0.328 4.286 3.960 -0.003 0.000 0.239 270 G HA3 0.328 4.286 3.960 -0.003 0.000 0.239 270 G C -0.774 173.933 174.900 -0.321 0.000 1.240 270 G CA -0.239 44.636 45.100 -0.375 0.000 0.842 270 G HN 0.862 nan 8.290 nan 0.000 0.584 271 C N 2.208 121.381 119.300 -0.212 0.000 2.442 271 C HA 0.617 5.075 4.460 -0.003 0.000 0.335 271 C C -0.469 174.492 174.990 -0.047 0.000 1.134 271 C CA -1.046 57.896 59.018 -0.127 0.000 1.344 271 C CB -0.239 27.457 27.740 -0.073 0.000 1.956 271 C HN 0.938 nan 8.230 nan 0.000 0.438 272 H N 3.574 122.585 119.070 -0.097 0.000 2.467 272 H HA 0.668 5.222 4.556 -0.003 0.000 0.326 272 H C -0.760 174.578 175.328 0.017 0.000 1.094 272 H CA -0.116 55.946 56.048 0.023 0.000 1.253 272 H CB 1.384 31.242 29.762 0.160 0.000 1.439 272 H HN 0.536 nan 8.280 nan 0.000 0.479 273 V N 5.474 125.026 119.914 -0.602 0.000 2.350 273 V HA 0.064 4.182 4.120 -0.003 0.000 0.276 273 V C -0.039 175.787 176.094 -0.447 0.000 1.028 273 V CA -0.791 61.288 62.300 -0.369 0.000 0.860 273 V CB 1.028 32.686 31.823 -0.275 0.000 0.990 273 V HN 0.828 nan 8.190 nan 0.000 0.453 274 D N 4.977 125.355 120.400 -0.036 0.000 2.435 274 D HA 0.325 4.963 4.640 -0.003 0.000 0.230 274 D C 0.640 176.987 176.300 0.078 0.000 1.215 274 D CA -0.081 54.004 54.000 0.143 0.000 0.947 274 D CB 1.241 42.266 40.800 0.374 0.000 1.048 274 D HN 0.613 nan 8.370 nan 0.000 0.512 275 A N 3.113 125.955 122.820 0.037 0.000 2.545 275 A HA 0.138 4.456 4.320 -0.003 0.000 0.277 275 A C 2.065 179.706 177.584 0.095 0.000 1.301 275 A CA -0.415 51.657 52.037 0.060 0.000 0.935 275 A CB -0.541 18.514 19.000 0.092 0.000 1.093 275 A HN 0.706 nan 8.150 nan 0.000 0.519 276 C N -1.415 117.947 119.300 0.103 0.000 2.403 276 C HA -0.139 4.319 4.460 -0.003 0.000 0.279 276 C C 2.331 177.422 174.990 0.170 0.000 1.269 276 C CA 1.529 60.611 59.018 0.106 0.000 1.774 276 C CB -1.038 26.734 27.740 0.053 0.000 1.993 276 C HN 0.714 nan 8.230 nan 0.000 0.496 277 L N 0.435 121.784 121.223 0.211 0.000 2.357 277 L HA 0.305 4.643 4.340 -0.003 0.000 0.211 277 L C 2.160 179.287 176.870 0.428 0.000 1.075 277 L CA 2.054 57.101 54.840 0.345 0.000 0.830 277 L CB -0.664 41.580 42.059 0.307 0.000 0.996 277 L HN 0.232 nan 8.230 nan 0.000 0.467 278 G N -1.801 107.151 108.800 0.252 0.000 3.020 278 G HA2 0.098 4.056 3.960 -0.003 0.000 0.217 278 G HA3 0.098 4.056 3.960 -0.003 0.000 0.217 278 G C 1.365 176.261 174.900 -0.007 0.000 1.144 278 G CA 0.350 45.556 45.100 0.177 0.000 0.760 278 G HN 0.475 nan 8.290 nan 0.000 0.548 279 G N 0.850 109.689 108.800 0.064 0.000 2.440 279 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.218 279 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.218 279 G C 1.072 175.843 174.900 -0.215 0.000 1.154 279 G CA 0.427 45.510 45.100 -0.028 0.000 0.767 279 G HN 0.359 nan 8.290 nan 0.000 0.552 280 F N -0.077 119.855 119.950 -0.030 0.000 2.639 280 F HA 0.424 4.949 4.527 -0.004 0.000 0.300 280 F C 1.580 177.410 175.800 0.050 0.000 1.109 280 F CA -0.336 57.648 58.000 -0.027 0.000 1.335 280 F CB 0.648 39.583 39.000 -0.108 0.000 1.014 280 F HN 0.015 nan 8.300 nan 0.000 0.537 281 I N -1.754 118.792 120.570 -0.040 0.000 3.739 281 I HA -0.015 4.153 4.170 -0.003 0.000 0.272 281 I C 1.917 177.877 176.117 -0.261 0.000 1.167 281 I CA 0.363 61.503 61.300 -0.266 0.000 1.386 281 I CB -0.659 36.735 38.000 -1.010 0.000 1.490 281 I HN -0.038 nan 8.210 nan 0.000 0.452 282 L N 2.123 123.154 121.223 -0.319 0.000 2.042 282 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 282 L C -0.416 176.339 176.870 -0.191 0.000 1.076 282 L CA 2.451 57.107 54.840 -0.307 0.000 0.749 282 L CB -2.305 39.347 42.059 -0.679 0.000 0.893 282 L HN 0.090 nan 8.230 nan 0.000 0.432 283 P HA -0.188 nan 4.420 nan 0.000 0.216 283 P C 1.208 178.213 177.300 -0.493 0.000 1.150 283 P CA 1.651 64.449 63.100 -0.504 0.000 0.837 283 P CB -0.184 30.887 31.700 -1.049 0.000 0.786 284 W N -0.545 120.737 121.300 -0.030 0.000 2.523 284 W HA 0.226 4.884 4.660 -0.004 0.000 0.278 284 W C 2.531 179.044 176.519 -0.009 0.000 1.236 284 W CA 0.388 57.728 57.345 -0.008 0.000 1.306 284 W CB -1.229 28.235 29.460 0.006 0.000 1.101 284 W HN -0.153 nan 8.180 nan 0.000 0.577 285 A N 1.009 123.878 122.820 0.082 0.000 1.877 285 A HA -0.271 4.047 4.320 -0.003 0.000 0.216 285 A C 1.903 179.585 177.584 0.163 0.000 1.186 285 A CA 2.016 54.081 52.037 0.046 0.000 0.620 285 A CB -0.992 17.929 19.000 -0.133 0.000 0.822 285 A HN 0.419 nan 8.150 nan 0.000 0.443 286 E N -0.273 119.976 120.200 0.083 0.000 2.085 286 E HA -0.240 4.108 4.350 -0.003 0.000 0.194 286 E C 2.226 178.880 176.600 0.090 0.000 0.994 286 E CA 1.320 57.770 56.400 0.084 0.000 0.801 286 E CB -0.141 29.587 29.700 0.047 0.000 0.743 286 E HN 0.589 nan 8.360 nan 0.000 0.453 287 R N -0.096 120.461 120.500 0.094 0.000 2.120 287 R HA -0.067 4.271 4.340 -0.003 0.000 0.234 287 R C 2.369 178.751 176.300 0.135 0.000 1.123 287 R CA 1.090 57.259 56.100 0.115 0.000 0.975 287 R CB -0.193 30.207 30.300 0.168 0.000 0.866 287 R HN 0.297 nan 8.270 nan 0.000 0.446 288 L N -0.487 120.849 121.223 0.188 0.000 2.610 288 L HA 0.089 4.427 4.340 -0.003 0.000 0.232 288 L C 1.117 178.055 176.870 0.114 0.000 1.149 288 L CA 0.584 55.541 54.840 0.195 0.000 0.872 288 L CB 0.117 42.365 42.059 0.315 0.000 0.992 288 L HN 0.488 nan 8.230 nan 0.000 0.447 289 G N -1.658 107.197 108.800 0.092 0.000 2.144 289 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.218 289 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.218 289 G C -0.074 174.778 174.900 -0.080 0.000 0.988 289 G CA -0.594 44.497 45.100 -0.016 0.000 0.659 289 G HN 0.202 nan 8.290 nan 0.000 0.522 290 Y N 1.215 121.526 120.300 0.017 0.000 2.304 290 Y HA 0.461 5.009 4.550 -0.003 0.000 0.327 290 Y C -1.416 174.492 175.900 0.012 0.000 1.209 290 Y CA -1.698 56.411 58.100 0.015 0.000 1.299 290 Y CB 0.884 39.353 38.460 0.017 0.000 1.249 290 Y HN -0.005 nan 8.280 nan 0.000 0.519 291 P HA 0.073 nan 4.420 nan 0.000 0.271 291 P C -0.988 176.365 177.300 0.089 0.000 1.380 291 P CA 0.176 63.330 63.100 0.089 0.000 0.992 291 P CB 0.352 32.090 31.700 0.065 0.000 1.230 292 V N 3.446 123.405 119.914 0.074 0.000 2.577 292 V HA 0.617 4.735 4.120 -0.003 0.000 0.303 292 V C -2.814 173.319 176.094 0.065 0.000 1.042 292 V CA -2.665 59.665 62.300 0.050 0.000 0.872 292 V CB 1.838 33.671 31.823 0.018 0.000 0.998 292 V HN 0.150 nan 8.190 nan 0.000 0.423 293 P HA 0.403 nan 4.420 nan 0.000 0.272 293 P C -2.766 174.614 177.300 0.133 0.000 1.223 293 P CA -1.184 61.957 63.100 0.069 0.000 0.784 293 P CB -0.310 31.420 31.700 0.050 0.000 0.923 294 P HA -0.007 nan 4.420 nan 0.000 0.265 294 P C -0.287 177.072 177.300 0.099 0.000 1.187 294 P CA 0.509 63.638 63.100 0.049 0.000 0.766 294 P CB -0.083 31.600 31.700 -0.029 0.000 0.820 295 F N -0.214 119.662 119.950 -0.124 0.000 3.022 295 F HA 0.319 4.844 4.527 -0.004 0.000 0.351 295 F C -0.286 175.380 175.800 -0.224 0.000 1.170 295 F CA -0.566 57.344 58.000 -0.148 0.000 1.066 295 F CB 0.074 38.997 39.000 -0.128 0.000 1.297 295 F HN 0.149 nan 8.300 nan 0.000 0.519 296 D N -0.138 119.786 120.400 -0.794 0.000 2.855 296 D HA 0.292 4.930 4.640 -0.003 0.000 0.231 296 D C 0.377 176.339 176.300 -0.563 0.000 1.225 296 D CA -0.581 52.914 54.000 -0.841 0.000 1.074 296 D CB -0.340 39.842 40.800 -1.032 0.000 1.235 296 D HN -0.125 nan 8.370 nan 0.000 0.635 297 F N -0.206 119.561 119.950 -0.305 0.000 2.771 297 F HA 0.242 4.767 4.527 -0.003 0.000 0.299 297 F C 2.216 177.913 175.800 -0.172 0.000 1.177 297 F CA 0.106 57.988 58.000 -0.197 0.000 1.450 297 F CB -0.311 38.591 39.000 -0.164 0.000 1.114 297 F HN 0.001 nan 8.300 nan 0.000 0.587 298 R N 0.128 120.576 120.500 -0.087 0.000 2.152 298 R HA -0.058 4.280 4.340 -0.003 0.000 0.232 298 R C 0.368 176.631 176.300 -0.062 0.000 1.117 298 R CA 0.640 56.689 56.100 -0.085 0.000 0.981 298 R CB -0.309 29.908 30.300 -0.138 0.000 0.870 298 R HN 0.239 nan 8.270 nan 0.000 0.451 299 L N 0.974 122.147 121.223 -0.083 0.000 2.290 299 L HA 0.108 4.446 4.340 -0.003 0.000 0.284 299 L C 1.525 178.383 176.870 -0.019 0.000 1.078 299 L CA -0.188 54.618 54.840 -0.058 0.000 0.815 299 L CB 1.267 43.275 42.059 -0.084 0.000 1.162 299 L HN 0.098 nan 8.230 nan 0.000 0.435 300 E N 2.964 123.162 120.200 -0.004 0.000 2.118 300 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 300 E C 1.785 178.401 176.600 0.025 0.000 0.992 300 E CA 1.437 57.846 56.400 0.017 0.000 0.804 300 E CB 0.204 29.911 29.700 0.012 0.000 0.741 300 E HN 0.980 nan 8.360 nan 0.000 0.458 301 G N 0.354 109.160 108.800 0.009 0.000 2.650 301 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.214 301 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.214 301 G C 0.604 175.504 174.900 -0.000 0.000 1.136 301 G CA -0.063 45.043 45.100 0.011 0.000 0.789 301 G HN 0.053 nan 8.290 nan 0.000 0.536 302 V N 2.014 121.914 119.914 -0.023 0.000 2.479 302 V HA 0.190 4.308 4.120 -0.003 0.000 0.281 302 V C 1.559 177.687 176.094 0.056 0.000 1.031 302 V CA 1.026 63.279 62.300 -0.077 0.000 1.038 302 V CB 0.909 32.570 31.823 -0.269 0.000 0.981 302 V HN 0.425 nan 8.190 nan 0.000 0.478 303 T N -0.095 114.513 114.554 0.090 0.000 2.990 303 T HA 0.206 4.554 4.350 -0.003 0.000 0.249 303 T C 0.564 175.475 174.700 0.351 0.000 1.039 303 T CA 0.432 62.671 62.100 0.231 0.000 1.036 303 T CB 0.307 69.284 68.868 0.181 0.000 0.994 303 T HN 0.751 nan 8.240 nan 0.000 0.489 304 S N -0.148 115.679 115.700 0.212 0.000 2.570 304 S HA 0.740 5.208 4.470 -0.003 0.000 0.270 304 S C -1.573 172.887 174.600 -0.233 0.000 1.149 304 S CA -0.785 57.484 58.200 0.116 0.000 0.837 304 S CB 2.211 65.472 63.200 0.102 0.000 1.124 304 S HN 0.207 nan 8.310 nan 0.000 0.465 305 V N 1.864 121.631 119.914 -0.244 0.000 2.808 305 V HA 0.762 4.880 4.120 -0.003 0.000 0.308 305 V C -0.291 175.727 176.094 -0.126 0.000 1.099 305 V CA -0.550 61.511 62.300 -0.397 0.000 0.920 305 V CB 2.063 33.607 31.823 -0.464 0.000 1.014 305 V HN 1.207 nan 8.190 nan 0.000 0.425 306 S N 2.649 118.306 115.700 -0.071 0.000 2.549 306 S HA 0.965 5.433 4.470 -0.003 0.000 0.297 306 S C -0.392 174.231 174.600 0.039 0.000 1.115 306 S CA -0.277 57.965 58.200 0.070 0.000 1.059 306 S CB 2.105 65.425 63.200 0.200 0.000 1.046 306 S HN 1.694 nan 8.310 nan 0.000 0.506 307 A N 1.614 124.468 122.820 0.056 0.000 2.459 307 A HA 0.624 4.942 4.320 -0.003 0.000 0.296 307 A C -1.737 175.927 177.584 0.134 0.000 1.039 307 A CA -0.839 51.258 52.037 0.099 0.000 0.698 307 A CB 1.224 20.259 19.000 0.057 0.000 1.261 307 A HN 0.717 nan 8.150 nan 0.000 0.405 308 D N 2.605 123.088 120.400 0.137 0.000 2.396 308 D HA 0.349 4.987 4.640 -0.003 0.000 0.225 308 D C 1.599 177.880 176.300 -0.031 0.000 1.121 308 D CA 0.515 54.502 54.000 -0.022 0.000 0.853 308 D CB 1.443 42.215 40.800 -0.046 0.000 1.043 308 D HN 0.603 nan 8.370 nan 0.000 0.500 309 T N -0.715 113.774 114.554 -0.109 0.000 2.881 309 T HA -0.145 4.203 4.350 -0.003 0.000 0.270 309 T C 1.129 175.698 174.700 -0.218 0.000 1.068 309 T CA 0.861 62.789 62.100 -0.286 0.000 1.131 309 T CB -0.478 68.319 68.868 -0.118 0.000 0.871 309 T HN 0.624 nan 8.240 nan 0.000 0.479 313 G N -0.615 107.682 108.800 -0.838 0.000 2.572 313 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.216 313 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.216 313 G C 0.163 174.863 174.900 -0.333 0.000 1.133 313 G CA 0.979 45.397 45.100 -1.138 0.000 0.791 313 G HN 0.455 nan 8.290 nan 0.000 0.538 314 Y N -1.431 118.872 120.300 0.006 0.000 4.490 314 Y HA -0.220 4.328 4.550 -0.003 0.000 0.233 314 Y C 1.633 177.651 175.900 0.197 0.000 1.101 314 Y CA -0.370 57.807 58.100 0.128 0.000 2.010 314 Y CB -1.955 36.587 38.460 0.137 0.000 1.622 314 Y HN 0.345 nan 8.280 nan 0.000 0.675 315 G N -0.278 108.616 108.800 0.156 0.000 2.588 315 G HA2 0.638 4.596 3.960 -0.003 0.000 0.278 315 G HA3 0.638 4.596 3.960 -0.003 0.000 0.278 315 G C 0.229 175.201 174.900 0.121 0.000 1.307 315 G CA -0.249 44.926 45.100 0.125 0.000 1.016 315 G HN 0.734 nan 8.290 nan 0.000 0.503 316 A N -0.189 122.671 122.820 0.067 0.000 2.351 316 A HA 0.527 4.845 4.320 -0.003 0.000 0.257 316 A C 0.578 178.210 177.584 0.080 0.000 1.087 316 A CA -0.457 51.603 52.037 0.039 0.000 0.798 316 A CB 0.339 19.336 19.000 -0.004 0.000 1.033 316 A HN 0.452 nan 8.150 nan 0.000 0.488 317 K N 0.214 120.627 120.400 0.021 0.000 2.524 317 K HA 0.254 4.572 4.320 -0.003 0.000 0.279 317 K C 1.009 177.685 176.600 0.127 0.000 0.993 317 K CA 1.411 57.704 56.287 0.009 0.000 1.030 317 K CB 0.063 32.512 32.500 -0.086 0.000 0.891 317 K HN 1.684 nan 8.250 nan 0.000 0.488 318 G N 0.988 109.986 108.800 0.330 0.000 2.148 318 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.157 318 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.157 318 G C -0.053 174.950 174.900 0.171 0.000 1.012 318 G CA 0.127 45.367 45.100 0.234 0.000 0.677 318 G HN 0.850 nan 8.290 nan 0.000 0.506 319 T N -2.772 111.858 114.554 0.126 0.000 2.916 319 T HA 0.853 5.201 4.350 -0.003 0.000 0.305 319 T C -0.604 173.913 174.700 -0.305 0.000 1.119 319 T CA 0.307 62.378 62.100 -0.049 0.000 1.008 319 T CB 2.490 71.367 68.868 0.015 0.000 1.129 319 T HN 1.507 nan 8.240 nan 0.000 0.480 320 S N 0.344 115.945 115.700 -0.164 0.000 2.672 320 S HA 0.790 5.258 4.470 -0.003 0.000 0.271 320 S C -1.902 172.693 174.600 -0.009 0.000 1.171 320 S CA -0.567 57.541 58.200 -0.152 0.000 0.817 320 S CB 1.494 64.576 63.200 -0.196 0.000 1.150 320 S HN 1.016 nan 8.310 nan 0.000 0.478 321 V N 1.997 121.930 119.914 0.032 0.000 2.841 321 V HA 0.695 4.813 4.120 -0.003 0.000 0.310 321 V C -1.148 174.971 176.094 0.041 0.000 1.090 321 V CA -0.657 61.682 62.300 0.064 0.000 0.930 321 V CB 1.692 33.582 31.823 0.112 0.000 1.014 321 V HN 0.788 nan 8.190 nan 0.000 0.425 322 I N 4.969 125.556 120.570 0.028 0.000 2.406 322 I HA 0.628 4.796 4.170 -0.003 0.000 0.290 322 I C -0.944 175.131 176.117 -0.069 0.000 0.999 322 I CA -0.217 61.059 61.300 -0.041 0.000 1.124 322 I CB 1.238 39.192 38.000 -0.077 0.000 1.289 322 I HN 0.518 nan 8.210 nan 0.000 0.441 323 L N 7.785 128.948 121.223 -0.101 0.000 2.334 323 L HA 0.544 4.882 4.340 -0.003 0.000 0.276 323 L C -1.277 175.512 176.870 -0.134 0.000 1.014 323 L CA -0.781 54.053 54.840 -0.011 0.000 0.815 323 L CB 1.563 43.733 42.059 0.185 0.000 1.268 323 L HN 0.464 nan 8.230 nan 0.000 0.428 324 Y N 0.159 120.503 120.300 0.072 0.000 2.509 324 Y HA 0.377 4.925 4.550 -0.003 0.000 0.341 324 Y C 0.903 176.722 175.900 -0.135 0.000 1.038 324 Y CA -0.774 57.347 58.100 0.035 0.000 1.089 324 Y CB 1.934 40.337 38.460 -0.095 0.000 1.241 324 Y HN 0.480 nan 8.280 nan 0.000 0.468 325 R N 0.876 121.438 120.500 0.104 0.000 2.148 325 R HA 0.104 4.442 4.340 -0.003 0.000 0.227 325 R C -0.363 175.850 176.300 -0.146 0.000 1.103 325 R CA 1.220 57.236 56.100 -0.140 0.000 0.983 325 R CB 0.284 30.632 30.300 0.079 0.000 0.874 325 R HN 0.732 nan 8.270 nan 0.000 0.451 326 R N -1.723 118.726 120.500 -0.085 0.000 2.740 326 R HA 0.248 4.586 4.340 -0.003 0.000 0.273 326 R C -2.322 173.862 176.300 -0.193 0.000 0.998 326 R CA -2.019 54.008 56.100 -0.123 0.000 0.900 326 R CB 1.858 32.103 30.300 -0.093 0.000 1.223 326 R HN -0.133 nan 8.270 nan 0.000 0.466 327 P HA -0.156 nan 4.420 nan 0.000 0.220 327 P C 0.106 176.914 177.300 -0.819 0.000 1.148 327 P CA 1.300 64.110 63.100 -0.483 0.000 0.803 327 P CB 0.119 31.593 31.700 -0.376 0.000 0.782 328 D N -1.588 118.536 120.400 -0.461 0.000 2.269 328 D HA -0.120 4.518 4.640 -0.003 0.000 0.208 328 D C 1.641 177.846 176.300 -0.159 0.000 0.963 328 D CA 0.683 54.504 54.000 -0.298 0.000 0.864 328 D CB -0.748 40.030 40.800 -0.036 0.000 0.936 328 D HN -0.024 nan 8.370 nan 0.000 0.505 329 L N 0.519 121.579 121.223 -0.273 0.000 2.007 329 L HA 0.020 4.358 4.340 -0.003 0.000 0.205 329 L C 2.530 179.014 176.870 -0.644 0.000 1.073 329 L CA 1.061 55.671 54.840 -0.384 0.000 0.744 329 L CB -1.484 40.310 42.059 -0.442 0.000 0.898 329 L HN 0.265 nan 8.230 nan 0.000 0.435 330 L N -0.378 120.317 121.223 -0.879 0.000 2.051 330 L HA -0.338 4.000 4.340 -0.003 0.000 0.214 330 L C 2.631 179.001 176.870 -0.832 0.000 1.076 330 L CA 1.705 55.951 54.840 -0.990 0.000 0.758 330 L CB -0.430 41.299 42.059 -0.549 0.000 0.890 330 L HN 0.463 nan 8.230 nan 0.000 0.433 331 H N -2.348 116.293 119.070 -0.714 0.000 2.457 331 H HA -0.223 4.331 4.556 -0.003 0.000 0.297 331 H C 1.757 176.703 175.328 -0.637 0.000 1.092 331 H CA 1.358 56.945 56.048 -0.770 0.000 1.309 331 H CB -0.037 29.425 29.762 -0.500 0.000 1.382 331 H HN 0.429 nan 8.280 nan 0.000 0.535 332 Y N 0.498 120.629 120.300 -0.282 0.000 2.616 332 Y HA -0.133 4.415 4.550 -0.003 0.000 0.296 332 Y C 2.605 178.391 175.900 -0.191 0.000 1.154 332 Y CA 0.632 58.630 58.100 -0.172 0.000 1.325 332 Y CB 0.155 38.547 38.460 -0.113 0.000 1.007 332 Y HN 0.279 nan 8.280 nan 0.000 0.542 333 Q N -0.699 118.971 119.800 -0.216 0.000 2.250 333 Q HA -0.067 4.271 4.340 -0.003 0.000 0.200 333 Q C -0.167 175.876 176.000 0.072 0.000 0.941 333 Q CA 0.211 55.940 55.803 -0.124 0.000 0.872 333 Q CB 0.105 28.729 28.738 -0.189 0.000 0.965 333 Q HN 0.263 nan 8.270 nan 0.000 0.480 334 Y N 0.020 120.333 120.300 0.022 0.000 2.550 334 Y HA 0.063 4.611 4.550 -0.003 0.000 0.343 334 Y C -0.253 175.740 175.900 0.155 0.000 1.245 334 Y CA -0.594 57.548 58.100 0.070 0.000 1.462 334 Y CB -0.066 38.396 38.460 0.004 0.000 1.340 334 Y HN 0.065 nan 8.280 nan 0.000 0.604 335 F N 3.774 123.865 119.950 0.236 0.000 2.444 335 F HA 0.672 5.196 4.527 -0.005 0.000 0.342 335 F C -1.142 174.775 175.800 0.195 0.000 1.121 335 F CA -1.318 56.794 58.000 0.186 0.000 0.997 335 F CB 0.487 39.598 39.000 0.184 0.000 1.130 335 F HN 0.288 nan 8.300 nan 0.000 0.454 336 I N 5.698 125.865 120.570 -0.672 0.000 2.499 336 I HA 0.562 4.730 4.170 -0.003 0.000 0.288 336 I C -0.920 174.809 176.117 -0.647 0.000 1.048 336 I CA -0.790 60.228 61.300 -0.471 0.000 1.062 336 I CB 2.038 39.929 38.000 -0.181 0.000 1.238 336 I HN 0.767 nan 8.210 nan 0.000 0.426 337 A N 4.265 126.851 122.820 -0.391 0.000 2.273 337 A HA 0.801 5.119 4.320 -0.003 0.000 0.315 337 A C 0.503 178.121 177.584 0.058 0.000 1.256 337 A CA -0.208 51.734 52.037 -0.158 0.000 0.851 337 A CB 1.238 20.232 19.000 -0.010 0.000 1.172 337 A HN 0.879 nan 8.150 nan 0.000 0.508 338 A N 1.970 124.815 122.820 0.042 0.000 2.115 338 A HA 0.240 4.558 4.320 -0.003 0.000 0.211 338 A C 0.787 178.432 177.584 0.102 0.000 1.169 338 A CA 1.098 53.175 52.037 0.067 0.000 0.787 338 A CB 0.058 19.070 19.000 0.020 0.000 0.858 338 A HN 0.700 nan 8.150 nan 0.000 0.474 339 D N -2.446 118.030 120.400 0.127 0.000 2.501 339 D HA 0.100 4.738 4.640 -0.003 0.000 0.226 339 D C -0.201 176.222 176.300 0.206 0.000 1.198 339 D CA -0.519 53.557 54.000 0.127 0.000 0.830 339 D CB -0.554 40.301 40.800 0.092 0.000 1.014 339 D HN 0.374 nan 8.370 nan 0.000 0.496 340 W N 2.275 123.593 121.300 0.031 0.000 2.316 340 W HA 0.393 5.054 4.660 0.001 0.000 0.311 340 W C -1.973 174.563 176.519 0.028 0.000 1.217 340 W CA -2.650 54.712 57.345 0.028 0.000 1.199 340 W CB 1.438 30.917 29.460 0.031 0.000 1.202 340 W HN -0.179 nan 8.180 nan 0.000 0.528 341 P HA -0.058 nan 4.420 nan 0.000 0.228 341 P C 1.438 178.300 177.300 -0.730 0.000 1.151 341 P CA 1.557 64.408 63.100 -0.414 0.000 0.770 341 P CB 0.109 31.634 31.700 -0.292 0.000 0.786 342 G N -1.196 106.626 108.800 -1.630 0.000 2.848 342 G HA2 0.334 4.291 3.960 -0.003 0.000 0.208 342 G HA3 0.334 4.291 3.960 -0.003 0.000 0.208 342 G C 0.734 175.235 174.900 -0.665 0.000 1.152 342 G CA 0.388 44.458 45.100 -1.716 0.000 0.789 342 G HN 0.566 nan 8.290 nan 0.000 0.531 343 G N -0.720 107.889 108.800 -0.318 0.000 2.710 343 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.668 343 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.668 343 G C -0.174 174.851 174.900 0.210 0.000 1.320 343 G CA -0.735 44.355 45.100 -0.017 0.000 0.860 343 G HN 0.461 nan 8.290 nan 0.000 0.538 344 L N 0.133 121.469 121.223 0.188 0.000 2.559 344 L HA 0.320 4.658 4.340 -0.003 0.000 0.282 344 L C 0.209 177.301 176.870 0.370 0.000 1.232 344 L CA 0.415 55.402 54.840 0.245 0.000 0.885 344 L CB 0.332 42.495 42.059 0.173 0.000 1.131 344 L HN 0.644 nan 8.230 nan 0.000 0.498 345 Y N 4.985 125.431 120.300 0.242 0.000 2.433 345 Y HA 0.551 5.100 4.550 -0.002 0.000 0.337 345 Y C -0.739 175.261 175.900 0.167 0.000 1.026 345 Y CA -1.117 57.098 58.100 0.192 0.000 1.037 345 Y CB 1.693 40.306 38.460 0.255 0.000 1.245 345 Y HN 0.386 nan 8.280 nan 0.000 0.443 346 F N 2.177 121.863 119.950 -0.440 0.000 2.654 346 F HA 0.848 5.373 4.527 -0.004 0.000 0.308 346 F C -1.564 174.034 175.800 -0.335 0.000 1.108 346 F CA -0.858 56.979 58.000 -0.272 0.000 0.957 346 F CB 1.568 40.434 39.000 -0.224 0.000 1.309 346 F HN 0.408 nan 8.300 nan 0.000 0.446 347 S N 0.806 116.563 115.700 0.096 0.000 2.536 347 S HA 0.620 5.088 4.470 -0.003 0.000 0.271 347 S C -2.916 171.790 174.600 0.177 0.000 1.134 347 S CA -1.411 56.811 58.200 0.037 0.000 0.897 347 S CB 2.352 65.579 63.200 0.045 0.000 1.094 347 S HN 0.434 nan 8.310 nan 0.000 0.473 348 P HA 0.110 nan 4.420 nan 0.000 0.224 348 P C 0.825 178.239 177.300 0.191 0.000 1.157 348 P CA 1.029 64.227 63.100 0.163 0.000 0.799 348 P CB 0.019 31.769 31.700 0.084 0.000 0.809 349 T N -5.439 109.174 114.554 0.100 0.000 2.604 349 T HA 0.332 4.680 4.350 -0.003 0.000 0.267 349 T C 0.611 175.336 174.700 0.041 0.000 0.923 349 T CA -0.503 61.590 62.100 -0.011 0.000 1.077 349 T CB -0.138 68.725 68.868 -0.008 0.000 1.392 349 T HN -0.312 nan 8.240 nan 0.000 0.531 350 F N 1.648 121.658 119.950 0.101 0.000 2.186 350 F HA 0.421 4.946 4.527 -0.004 0.000 0.299 350 F C 2.010 177.828 175.800 0.030 0.000 1.090 350 F CA 0.234 58.275 58.000 0.069 0.000 1.307 350 F CB -1.083 37.970 39.000 0.088 0.000 1.019 350 F HN 0.760 nan 8.300 nan 0.000 0.489 351 A N -0.341 122.612 122.820 0.221 0.000 2.287 351 A HA 0.563 4.881 4.320 -0.003 0.000 0.273 351 A C 1.349 178.988 177.584 0.091 0.000 1.091 351 A CA 0.174 52.287 52.037 0.128 0.000 0.817 351 A CB -0.189 18.870 19.000 0.099 0.000 1.069 351 A HN 0.337 nan 8.150 nan 0.000 0.492 352 G N -0.413 108.433 108.800 0.078 0.000 2.593 352 G HA2 0.340 4.298 3.960 -0.003 0.000 0.212 352 G HA3 0.340 4.298 3.960 -0.003 0.000 0.212 352 G C 0.491 175.401 174.900 0.017 0.000 1.934 352 G CA 0.466 45.619 45.100 0.087 0.000 0.861 352 G HN 0.758 nan 8.290 nan 0.000 0.629 353 S N 1.126 116.846 115.700 0.033 0.000 2.558 353 S HA 0.404 4.872 4.470 -0.003 0.000 0.288 353 S C 0.139 174.746 174.600 0.010 0.000 1.318 353 S CA 0.150 58.360 58.200 0.017 0.000 1.056 353 S CB 0.319 63.548 63.200 0.049 0.000 0.853 353 S HN 0.653 nan 8.310 nan 0.000 0.505 354 R N 1.397 121.889 120.500 -0.013 0.000 2.739 354 R HA 0.485 4.823 4.340 -0.003 0.000 0.271 354 R C -3.554 172.723 176.300 -0.039 0.000 1.010 354 R CA -2.350 53.746 56.100 -0.006 0.000 0.897 354 R CB 0.525 30.831 30.300 0.009 0.000 1.236 354 R HN 0.220 nan 8.270 nan 0.000 0.466 355 P HA 0.141 nan 4.420 nan 0.000 0.256 355 P C 0.719 177.990 177.300 -0.049 0.000 1.689 355 P CA -0.136 62.945 63.100 -0.032 0.000 1.124 355 P CB 0.751 32.478 31.700 0.045 0.000 1.766 356 G N 3.113 111.834 108.800 -0.132 0.000 2.462 356 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.220 356 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.220 356 G C 1.461 176.319 174.900 -0.069 0.000 1.121 356 G CA 0.716 45.752 45.100 -0.107 0.000 0.758 356 G HN 0.461 nan 8.290 nan 0.000 0.559 357 A N 0.633 123.372 122.820 -0.136 0.000 1.978 357 A HA 0.019 4.337 4.320 -0.003 0.000 0.220 357 A C 2.383 179.980 177.584 0.022 0.000 1.170 357 A CA 1.297 53.254 52.037 -0.133 0.000 0.636 357 A CB -0.307 18.449 19.000 -0.407 0.000 0.810 357 A HN 0.397 nan 8.150 nan 0.000 0.448 358 L N -0.799 120.470 121.223 0.076 0.000 2.109 358 L HA -0.108 4.230 4.340 -0.003 0.000 0.207 358 L C 2.762 179.674 176.870 0.071 0.000 1.086 358 L CA 1.227 56.123 54.840 0.093 0.000 0.760 358 L CB -0.509 41.609 42.059 0.098 0.000 0.910 358 L HN 0.306 nan 8.230 nan 0.000 0.437 359 S N 0.382 116.126 115.700 0.073 0.000 2.368 359 S HA -0.180 4.288 4.470 -0.003 0.000 0.225 359 S C 2.260 176.922 174.600 0.103 0.000 1.030 359 S CA 1.242 59.506 58.200 0.106 0.000 0.999 359 S CB -0.287 62.986 63.200 0.122 0.000 0.844 359 S HN 0.496 nan 8.310 nan 0.000 0.459 360 A N 1.664 124.514 122.820 0.050 0.000 1.908 360 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 360 A C 2.460 179.974 177.584 -0.116 0.000 1.181 360 A CA 2.287 54.220 52.037 -0.174 0.000 0.627 360 A CB -1.506 17.406 19.000 -0.147 0.000 0.818 360 A HN 0.659 nan 8.150 nan 0.000 0.445 361 T N -2.373 112.151 114.554 -0.051 0.000 2.867 361 T HA 0.109 4.457 4.350 -0.003 0.000 0.268 361 T C 1.887 176.588 174.700 0.003 0.000 1.057 361 T CA 1.650 63.706 62.100 -0.075 0.000 1.136 361 T CB -0.501 68.331 68.868 -0.059 0.000 0.874 361 T HN 0.563 nan 8.240 nan 0.000 0.466 362 A N 0.626 123.487 122.820 0.067 0.000 1.873 362 A HA 0.059 4.377 4.320 -0.003 0.000 0.215 362 A C 2.057 179.738 177.584 0.162 0.000 1.186 362 A CA 1.379 53.479 52.037 0.103 0.000 0.616 362 A CB -1.520 17.547 19.000 0.110 0.000 0.823 362 A HN 0.731 nan 8.150 nan 0.000 0.442 363 W N 0.689 121.973 121.300 -0.027 0.000 2.315 363 W HA -0.245 4.413 4.660 -0.003 0.000 0.323 363 W C 2.532 179.033 176.519 -0.031 0.000 1.233 363 W CA 2.853 60.178 57.345 -0.034 0.000 1.267 363 W CB -0.377 28.970 29.460 -0.189 0.000 1.160 363 W HN 0.360 nan 8.180 nan 0.000 0.474 364 A N 0.354 123.238 122.820 0.106 0.000 1.940 364 A HA -0.084 4.234 4.320 -0.003 0.000 0.219 364 A C 2.055 179.730 177.584 0.151 0.000 1.176 364 A CA 2.709 54.766 52.037 0.034 0.000 0.631 364 A CB -1.548 17.415 19.000 -0.062 0.000 0.814 364 A HN 0.457 nan 8.150 nan 0.000 0.446 365 A N -0.524 122.384 122.820 0.148 0.000 1.873 365 A HA -0.101 4.217 4.320 -0.003 0.000 0.215 365 A C 2.268 179.956 177.584 0.173 0.000 1.186 365 A CA 1.779 53.970 52.037 0.257 0.000 0.616 365 A CB -0.550 18.613 19.000 0.271 0.000 0.823 365 A HN 0.526 nan 8.150 nan 0.000 0.442 366 M N -0.538 119.152 119.600 0.150 0.000 2.080 366 M HA -0.125 4.353 4.480 -0.003 0.000 0.260 366 M C 2.123 178.466 176.300 0.072 0.000 1.068 366 M CA 1.435 56.874 55.300 0.232 0.000 1.109 366 M CB -0.539 32.208 32.600 0.244 0.000 1.342 366 M HN 0.361 nan 8.290 nan 0.000 0.405 367 L N -0.289 120.859 121.223 -0.125 0.000 2.093 367 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 367 L C 2.753 179.543 176.870 -0.133 0.000 1.085 367 L CA 1.507 56.221 54.840 -0.210 0.000 0.755 367 L CB -0.808 40.953 42.059 -0.498 0.000 0.904 367 L HN 0.422 nan 8.230 nan 0.000 0.435 368 S N -0.616 115.030 115.700 -0.091 0.000 2.453 368 S HA -0.058 4.410 4.470 -0.003 0.000 0.231 368 S C 1.781 176.286 174.600 -0.158 0.000 1.005 368 S CA 0.602 58.714 58.200 -0.147 0.000 0.949 368 S CB -0.221 62.850 63.200 -0.215 0.000 0.774 368 S HN 0.339 nan 8.310 nan 0.000 0.510 369 L N 0.892 122.017 121.223 -0.164 0.000 2.185 369 L HA 0.364 4.702 4.340 -0.003 0.000 0.198 369 L C 1.699 178.426 176.870 -0.239 0.000 1.079 369 L CA 0.611 55.268 54.840 -0.304 0.000 0.780 369 L CB -1.194 40.461 42.059 -0.674 0.000 0.955 369 L HN 0.613 nan 8.230 nan 0.000 0.462 370 G N 0.122 108.857 108.800 -0.108 0.000 2.804 370 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.230 370 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.230 370 G C 0.367 175.260 174.900 -0.013 0.000 1.386 370 G CA 0.264 45.368 45.100 0.006 0.000 0.875 370 G HN 0.343 nan 8.290 nan 0.000 0.557 371 E N 0.549 120.760 120.200 0.018 0.000 2.077 371 E HA -0.156 4.191 4.350 -0.003 0.000 0.193 371 E C 2.469 178.911 176.600 -0.264 0.000 0.989 371 E CA 1.709 58.033 56.400 -0.128 0.000 0.800 371 E CB -0.146 29.645 29.700 0.152 0.000 0.746 371 E HN 0.813 nan 8.360 nan 0.000 0.452 372 E N 0.565 120.686 120.200 -0.132 0.000 2.118 372 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 372 E C 2.170 178.651 176.600 -0.199 0.000 0.992 372 E CA 1.326 57.649 56.400 -0.129 0.000 0.804 372 E CB -0.420 29.233 29.700 -0.080 0.000 0.741 372 E HN 0.201 nan 8.360 nan 0.000 0.458 373 G N 0.020 108.665 108.800 -0.258 0.000 2.402 373 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.216 373 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.216 373 G C 1.109 175.777 174.900 -0.387 0.000 1.162 373 G CA 0.776 45.684 45.100 -0.320 0.000 0.777 373 G HN 0.318 nan 8.290 nan 0.000 0.539 374 Y N -0.415 119.624 120.300 -0.436 0.000 2.263 374 Y HA 0.055 4.603 4.550 -0.003 0.000 0.292 374 Y C 2.589 178.087 175.900 -0.670 0.000 1.130 374 Y CA 0.347 58.064 58.100 -0.638 0.000 1.179 374 Y CB -0.106 37.589 38.460 -1.276 0.000 0.998 374 Y HN 0.169 nan 8.280 nan 0.000 0.532 375 L N 0.415 121.343 121.223 -0.491 0.000 2.017 375 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 375 L C 1.906 178.729 176.870 -0.078 0.000 1.073 375 L CA 2.062 56.809 54.840 -0.155 0.000 0.745 375 L CB -0.657 41.368 42.059 -0.056 0.000 0.894 375 L HN 0.160 nan 8.230 nan 0.000 0.432 376 D N -0.995 119.335 120.400 -0.116 0.000 2.097 376 D HA -0.186 4.452 4.640 -0.003 0.000 0.195 376 D C 2.143 178.391 176.300 -0.088 0.000 0.989 376 D CA 1.436 55.383 54.000 -0.089 0.000 0.827 376 D CB -0.040 40.694 40.800 -0.111 0.000 0.966 376 D HN 0.389 nan 8.370 nan 0.000 0.456 377 A N -0.611 122.144 122.820 -0.108 0.000 1.877 377 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 377 A C 2.383 179.950 177.584 -0.029 0.000 1.186 377 A CA 2.367 54.355 52.037 -0.081 0.000 0.620 377 A CB -1.136 17.849 19.000 -0.026 0.000 0.822 377 A HN 0.341 nan 8.150 nan 0.000 0.443 378 T N -0.723 113.820 114.554 -0.018 0.000 2.746 378 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 378 T C 2.050 176.689 174.700 -0.100 0.000 1.039 378 T CA 1.485 63.537 62.100 -0.080 0.000 1.142 378 T CB -0.260 68.606 68.868 -0.004 0.000 0.866 378 T HN 0.590 nan 8.240 nan 0.000 0.444 379 R N 1.003 121.484 120.500 -0.032 0.000 2.083 379 R HA -0.078 4.260 4.340 -0.003 0.000 0.237 379 R C 2.511 178.806 176.300 -0.009 0.000 1.137 379 R CA 1.413 57.517 56.100 0.007 0.000 0.951 379 R CB -0.089 30.233 30.300 0.037 0.000 0.851 379 R HN 0.314 nan 8.270 nan 0.000 0.434 380 R N 0.060 120.543 120.500 -0.028 0.000 2.081 380 R HA -0.057 4.281 4.340 -0.003 0.000 0.235 380 R C 2.369 178.659 176.300 -0.018 0.000 1.131 380 R CA 1.730 57.817 56.100 -0.022 0.000 0.960 380 R CB -0.321 29.953 30.300 -0.045 0.000 0.856 380 R HN 0.293 nan 8.270 nan 0.000 0.436 381 I N 0.655 121.200 120.570 -0.042 0.000 2.252 381 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 381 I C 2.083 178.170 176.117 -0.051 0.000 1.102 381 I CA 1.280 62.560 61.300 -0.032 0.000 1.385 381 I CB -0.194 37.750 38.000 -0.092 0.000 1.064 381 I HN 0.140 nan 8.210 nan 0.000 0.414 382 L N -0.143 121.000 121.223 -0.133 0.000 2.141 382 L HA -0.196 4.142 4.340 -0.003 0.000 0.209 382 L C 2.562 179.429 176.870 -0.005 0.000 1.094 382 L CA 1.234 55.975 54.840 -0.165 0.000 0.763 382 L CB -0.581 41.170 42.059 -0.513 0.000 0.908 382 L HN 0.326 nan 8.230 nan 0.000 0.437 383 Q N -0.102 119.720 119.800 0.036 0.000 2.079 383 Q HA -0.145 4.193 4.340 -0.003 0.000 0.200 383 Q C 2.463 178.493 176.000 0.049 0.000 0.974 383 Q CA 1.511 57.357 55.803 0.071 0.000 0.840 383 Q CB -0.200 28.576 28.738 0.063 0.000 0.898 383 Q HN 0.541 nan 8.270 nan 0.000 0.430 384 A N 0.962 123.803 122.820 0.035 0.000 1.969 384 A HA -0.078 4.240 4.320 -0.003 0.000 0.218 384 A C 2.244 179.840 177.584 0.019 0.000 1.169 384 A CA 1.457 53.514 52.037 0.034 0.000 0.635 384 A CB -0.615 18.414 19.000 0.049 0.000 0.810 384 A HN 0.386 nan 8.150 nan 0.000 0.445 385 A N 0.185 123.021 122.820 0.026 0.000 1.898 385 A HA -0.151 4.167 4.320 -0.003 0.000 0.216 385 A C 1.771 179.367 177.584 0.020 0.000 1.181 385 A CA 1.708 53.755 52.037 0.018 0.000 0.620 385 A CB -0.533 18.503 19.000 0.060 0.000 0.819 385 A HN 0.454 nan 8.150 nan 0.000 0.442 386 D N -0.560 119.871 120.400 0.052 0.000 2.104 386 D HA -0.185 4.453 4.640 -0.003 0.000 0.194 386 D C 2.068 178.391 176.300 0.039 0.000 0.994 386 D CA 1.540 55.579 54.000 0.065 0.000 0.830 386 D CB -0.343 40.518 40.800 0.101 0.000 0.959 386 D HN 0.499 nan 8.370 nan 0.000 0.452 387 R N 0.374 120.895 120.500 0.036 0.000 2.080 387 R HA -0.097 4.241 4.340 -0.003 0.000 0.236 387 R C 2.534 178.848 176.300 0.024 0.000 1.137 387 R CA 0.934 57.053 56.100 0.031 0.000 0.943 387 R CB -0.530 29.791 30.300 0.034 0.000 0.846 387 R HN 0.157 nan 8.270 nan 0.000 0.431 388 L N 0.801 122.024 121.223 0.001 0.000 2.056 388 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 388 L C 2.091 178.959 176.870 -0.003 0.000 1.078 388 L CA 1.646 56.477 54.840 -0.016 0.000 0.749 388 L CB -0.164 41.812 42.059 -0.138 0.000 0.901 388 L HN 0.166 nan 8.230 nan 0.000 0.433 389 K N -0.378 120.012 120.400 -0.018 0.000 2.057 389 K HA -0.162 4.156 4.320 -0.003 0.000 0.207 389 K C 2.107 178.706 176.600 -0.001 0.000 1.049 389 K CA 1.329 57.605 56.287 -0.019 0.000 0.931 389 K CB -0.316 32.172 32.500 -0.020 0.000 0.714 389 K HN 0.465 nan 8.250 nan 0.000 0.440 390 A N 1.131 123.957 122.820 0.010 0.000 1.908 390 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 390 A C 2.391 179.984 177.584 0.016 0.000 1.181 390 A CA 2.002 54.046 52.037 0.013 0.000 0.627 390 A CB -1.126 17.885 19.000 0.018 0.000 0.818 390 A HN 0.449 nan 8.150 nan 0.000 0.445 391 G N -0.877 107.940 108.800 0.029 0.000 2.422 391 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.218 391 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.218 391 G C 1.463 176.384 174.900 0.035 0.000 1.140 391 G CA 1.153 46.276 45.100 0.038 0.000 0.775 391 G HN 0.318 nan 8.290 nan 0.000 0.545 392 V N 0.607 120.546 119.914 0.040 0.000 2.379 392 V HA -0.099 4.019 4.120 -0.003 0.000 0.245 392 V C 2.848 178.938 176.094 -0.006 0.000 1.044 392 V CA 1.647 63.963 62.300 0.027 0.000 1.036 392 V CB -0.414 31.425 31.823 0.026 0.000 0.664 392 V HN 0.301 nan 8.190 nan 0.000 0.453 393 R N 0.348 120.841 120.500 -0.012 0.000 2.193 393 R HA -0.058 4.280 4.340 -0.003 0.000 0.229 393 R C 2.194 178.486 176.300 -0.013 0.000 1.110 393 R CA 1.257 57.345 56.100 -0.019 0.000 0.988 393 R CB -0.418 29.871 30.300 -0.018 0.000 0.871 393 R HN 0.529 nan 8.270 nan 0.000 0.458 394 A N 0.950 123.767 122.820 -0.005 0.000 2.123 394 A HA 0.070 4.388 4.320 -0.003 0.000 0.214 394 A C 1.023 178.603 177.584 -0.008 0.000 1.152 394 A CA 0.214 52.249 52.037 -0.004 0.000 0.728 394 A CB 0.037 19.038 19.000 0.002 0.000 0.814 394 A HN 0.097 nan 8.150 nan 0.000 0.464 395 I N 0.973 121.538 120.570 -0.010 0.000 2.363 395 I HA 0.117 4.285 4.170 -0.003 0.000 0.292 395 I C -1.520 174.586 176.117 -0.019 0.000 1.075 395 I CA -1.713 59.578 61.300 -0.015 0.000 1.333 395 I CB 1.317 39.307 38.000 -0.017 0.000 1.415 395 I HN 0.058 nan 8.210 nan 0.000 0.502 396 P HA -0.188 nan 4.420 nan 0.000 0.216 396 P C 1.174 178.461 177.300 -0.023 0.000 1.154 396 P CA 1.359 64.448 63.100 -0.019 0.000 0.865 396 P CB 0.229 31.919 31.700 -0.017 0.000 0.789 397 S N -1.609 114.077 115.700 -0.024 0.000 2.605 397 S HA 0.182 4.650 4.470 -0.003 0.000 0.217 397 S C 0.655 175.234 174.600 -0.035 0.000 0.958 397 S CA -0.009 58.175 58.200 -0.027 0.000 0.919 397 S CB -0.443 62.744 63.200 -0.023 0.000 0.780 397 S HN -0.010 nan 8.310 nan 0.000 0.507 398 L N 1.964 123.164 121.223 -0.039 0.000 2.322 398 L HA 0.608 4.946 4.340 -0.003 0.000 0.269 398 L C -0.192 176.636 176.870 -0.070 0.000 1.012 398 L CA -0.840 53.965 54.840 -0.058 0.000 0.815 398 L CB 1.651 43.680 42.059 -0.050 0.000 1.295 398 L HN 0.063 nan 8.230 nan 0.000 0.438 399 K N 0.817 121.155 120.400 -0.103 0.000 2.512 399 K HA 0.684 5.002 4.320 -0.003 0.000 0.263 399 K C -1.420 175.085 176.600 -0.158 0.000 0.966 399 K CA -0.830 55.393 56.287 -0.107 0.000 0.851 399 K CB 2.232 34.678 32.500 -0.089 0.000 1.395 399 K HN 0.373 nan 8.250 nan 0.000 0.440 400 I N 2.344 122.824 120.570 -0.150 0.000 2.392 400 I HA 0.226 4.394 4.170 -0.003 0.000 0.295 400 I C -0.253 175.724 176.117 -0.234 0.000 0.985 400 I CA -1.188 59.995 61.300 -0.196 0.000 1.221 400 I CB 1.342 39.251 38.000 -0.152 0.000 1.366 400 I HN 0.385 nan 8.210 nan 0.000 0.467 401 L N 6.294 127.295 121.223 -0.370 0.000 2.361 401 L HA 0.383 4.721 4.340 -0.003 0.000 0.278 401 L C 1.101 177.710 176.870 -0.435 0.000 1.113 401 L CA 0.127 54.600 54.840 -0.612 0.000 0.849 401 L CB -0.055 41.296 42.059 -1.180 0.000 1.155 401 L HN 0.986 nan 8.230 nan 0.000 0.452 402 G N 3.710 112.407 108.800 -0.172 0.000 2.552 402 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.265 402 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.265 402 G C -0.204 174.668 174.900 -0.045 0.000 1.234 402 G CA 0.243 45.343 45.100 0.001 0.000 0.944 402 G HN 0.757 nan 8.290 nan 0.000 0.568 403 D N 1.514 121.895 120.400 -0.031 0.000 2.739 403 D HA 0.453 5.091 4.640 -0.003 0.000 0.335 403 D C -1.633 174.641 176.300 -0.043 0.000 1.216 403 D CA -0.761 53.220 54.000 -0.031 0.000 0.808 403 D CB 0.422 41.220 40.800 -0.004 0.000 1.121 403 D HN 0.426 nan 8.370 nan 0.000 0.499 404 P HA 0.108 nan 4.420 nan 0.000 0.272 404 P C 0.799 178.058 177.300 -0.069 0.000 1.223 404 P CA -0.400 62.622 63.100 -0.131 0.000 0.784 404 P CB 1.861 33.437 31.700 -0.207 0.000 0.923 405 L N 0.359 121.558 121.223 -0.040 0.000 2.253 405 L HA 0.112 4.450 4.340 -0.003 0.000 0.205 405 L C 1.713 178.701 176.870 0.197 0.000 1.078 405 L CA 1.040 55.947 54.840 0.112 0.000 0.805 405 L CB -0.252 41.950 42.059 0.238 0.000 0.963 405 L HN 0.690 nan 8.230 nan 0.000 0.459 406 W N -3.677 117.525 121.300 -0.163 0.000 1.425 406 W HA 0.362 5.019 4.660 -0.004 0.000 0.185 406 W C -0.906 175.517 176.519 -0.160 0.000 0.771 406 W CA -0.378 56.872 57.345 -0.158 0.000 0.826 406 W CB 0.064 29.424 29.460 -0.167 0.000 0.831 406 W HN -0.400 nan 8.180 nan 0.000 0.503 407 V N 5.324 124.699 119.914 -0.898 0.000 2.318 407 V HA 0.303 4.421 4.120 -0.003 0.000 0.271 407 V C -0.113 175.656 176.094 -0.541 0.000 1.030 407 V CA -0.461 61.371 62.300 -0.781 0.000 0.844 407 V CB 0.634 31.877 31.823 -0.967 0.000 1.015 407 V HN -0.021 nan 8.190 nan 0.000 0.460 408 I N 4.558 124.877 120.570 -0.418 0.000 2.328 408 I HA 0.534 4.702 4.170 -0.003 0.000 0.287 408 I C 0.584 176.558 176.117 -0.238 0.000 1.012 408 I CA -0.559 60.569 61.300 -0.286 0.000 1.195 408 I CB 1.271 39.132 38.000 -0.232 0.000 1.350 408 I HN 0.589 nan 8.210 nan 0.000 0.464 409 A N 6.849 129.540 122.820 -0.214 0.000 2.276 409 A HA 0.566 4.884 4.320 -0.003 0.000 0.300 409 A C -0.191 177.181 177.584 -0.352 0.000 1.235 409 A CA -0.470 51.447 52.037 -0.200 0.000 0.867 409 A CB 0.946 19.915 19.000 -0.051 0.000 1.137 409 A HN 0.621 nan 8.150 nan 0.000 0.527 410 V N 2.205 121.778 119.914 -0.568 0.000 2.513 410 V HA 0.917 5.035 4.120 -0.003 0.000 0.299 410 V C -0.000 175.748 176.094 -0.576 0.000 1.035 410 V CA 0.255 62.193 62.300 -0.603 0.000 0.889 410 V CB 1.145 32.574 31.823 -0.657 0.000 0.988 410 V HN 1.625 nan 8.190 nan 0.000 0.440 411 A N 4.306 126.915 122.820 -0.353 0.000 2.524 411 A HA 0.965 5.283 4.320 -0.003 0.000 0.286 411 A C -0.459 177.024 177.584 -0.168 0.000 1.203 411 A CA -0.298 51.587 52.037 -0.253 0.000 0.736 411 A CB 2.042 20.909 19.000 -0.222 0.000 1.322 411 A HN 1.688 nan 8.150 nan 0.000 0.424 412 S N -0.855 114.768 115.700 -0.128 0.000 2.603 412 S HA 0.417 4.885 4.470 -0.003 0.000 0.274 412 S C -1.000 173.558 174.600 -0.069 0.000 1.168 412 S CA -0.529 57.620 58.200 -0.085 0.000 0.963 412 S CB 1.182 64.345 63.200 -0.062 0.000 1.078 412 S HN 0.531 nan 8.310 nan 0.000 0.477 413 D N 2.830 123.199 120.400 -0.052 0.000 2.347 413 D HA 0.072 4.710 4.640 -0.003 0.000 0.213 413 D C 1.241 177.524 176.300 -0.029 0.000 0.985 413 D CA 0.755 54.733 54.000 -0.037 0.000 0.879 413 D CB 0.481 41.264 40.800 -0.029 0.000 0.919 413 D HN 0.769 nan 8.370 nan 0.000 0.526 414 E N -0.457 119.725 120.200 -0.029 0.000 2.290 414 E HA 0.180 4.528 4.350 -0.003 0.000 0.199 414 E C 0.743 177.334 176.600 -0.016 0.000 0.912 414 E CA 0.204 56.592 56.400 -0.020 0.000 0.924 414 E CB 1.189 30.877 29.700 -0.020 0.000 0.901 414 E HN 0.130 nan 8.360 nan 0.000 0.487 415 L N 1.077 122.288 121.223 -0.020 0.000 2.286 415 L HA 0.353 4.691 4.340 -0.003 0.000 0.265 415 L C -0.036 176.825 176.870 -0.016 0.000 1.012 415 L CA -1.225 53.609 54.840 -0.010 0.000 0.818 415 L CB 1.152 43.208 42.059 -0.005 0.000 1.337 415 L HN -0.077 nan 8.230 nan 0.000 0.438 416 N N 1.256 119.959 118.700 0.005 0.000 2.402 416 N HA 0.009 4.747 4.740 -0.003 0.000 0.259 416 N C 0.550 176.056 175.510 -0.007 0.000 1.167 416 N CA 0.100 53.154 53.050 0.007 0.000 0.949 416 N CB 0.591 39.116 38.487 0.064 0.000 1.212 416 N HN 0.575 nan 8.380 nan 0.000 0.493 417 I N 4.828 125.337 120.570 -0.102 0.000 2.454 417 I HA -0.196 3.972 4.170 -0.003 0.000 0.254 417 I C 0.812 176.938 176.117 0.015 0.000 1.156 417 I CA 1.320 62.579 61.300 -0.068 0.000 1.433 417 I CB -0.293 37.604 38.000 -0.172 0.000 1.082 417 I HN 0.520 nan 8.210 nan 0.000 0.432 418 Y N -0.359 119.984 120.300 0.071 0.000 2.293 418 Y HA -0.172 4.376 4.550 -0.003 0.000 0.291 418 Y C 2.590 178.516 175.900 0.042 0.000 1.137 418 Y CA 1.260 59.388 58.100 0.046 0.000 1.202 418 Y CB -0.957 37.554 38.460 0.085 0.000 0.990 418 Y HN 0.282 nan 8.280 nan 0.000 0.537 419 Q N 0.081 119.994 119.800 0.187 0.000 2.187 419 Q HA -0.057 4.281 4.340 -0.003 0.000 0.199 419 Q C 2.147 178.184 176.000 0.063 0.000 0.957 419 Q CA 1.133 57.005 55.803 0.116 0.000 0.857 419 Q CB -0.408 28.389 28.738 0.098 0.000 0.929 419 Q HN 0.281 nan 8.270 nan 0.000 0.453 420 V N 0.791 120.737 119.914 0.054 0.000 2.287 420 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 420 V C 2.371 178.407 176.094 -0.095 0.000 1.053 420 V CA 2.165 64.469 62.300 0.007 0.000 1.027 420 V CB -0.681 31.185 31.823 0.072 0.000 0.646 420 V HN 0.549 nan 8.190 nan 0.000 0.447 421 M N 0.069 119.606 119.600 -0.105 0.000 2.108 421 M HA -0.244 4.234 4.480 -0.003 0.000 0.261 421 M C 2.190 178.419 176.300 -0.118 0.000 1.066 421 M CA 2.467 57.603 55.300 -0.273 0.000 1.107 421 M CB -0.173 32.343 32.600 -0.140 0.000 1.356 421 M HN 0.386 nan 8.290 nan 0.000 0.406 422 E N 0.446 120.644 120.200 -0.003 0.000 2.110 422 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 422 E C 1.744 178.354 176.600 0.016 0.000 0.988 422 E CA 1.604 58.024 56.400 0.034 0.000 0.804 422 E CB -0.119 29.623 29.700 0.069 0.000 0.745 422 E HN 0.512 nan 8.360 nan 0.000 0.458 423 E N -0.232 119.967 120.200 -0.001 0.000 2.153 423 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 423 E C 1.920 178.524 176.600 0.007 0.000 0.988 423 E CA 0.940 57.342 56.400 0.003 0.000 0.811 423 E CB -0.192 29.506 29.700 -0.005 0.000 0.746 423 E HN 0.411 nan 8.360 nan 0.000 0.466 424 M N 0.128 119.702 119.600 -0.044 0.000 2.132 424 M HA -0.023 4.455 4.480 -0.003 0.000 0.263 424 M C 2.368 178.787 176.300 0.199 0.000 1.065 424 M CA 1.025 56.340 55.300 0.025 0.000 1.122 424 M CB -1.126 31.328 32.600 -0.244 0.000 1.365 424 M HN 0.023 nan 8.290 nan 0.000 0.411 425 A N 0.463 123.339 122.820 0.094 0.000 1.908 425 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 425 A C 2.391 180.006 177.584 0.052 0.000 1.181 425 A CA 1.981 54.076 52.037 0.096 0.000 0.627 425 A CB -1.492 17.549 19.000 0.068 0.000 0.818 425 A HN 0.528 nan 8.150 nan 0.000 0.445 426 G N -1.025 107.801 108.800 0.042 0.000 2.470 426 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.220 426 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.220 426 G C 1.436 176.338 174.900 0.004 0.000 1.121 426 G CA 0.562 45.671 45.100 0.015 0.000 0.766 426 G HN 0.457 nan 8.290 nan 0.000 0.553 427 R N -0.175 120.359 120.500 0.057 0.000 2.359 427 R HA 0.224 4.562 4.340 -0.003 0.000 0.231 427 R C 1.606 177.822 176.300 -0.141 0.000 0.913 427 R CA 0.644 56.775 56.100 0.052 0.000 1.075 427 R CB 0.416 30.850 30.300 0.223 0.000 1.087 427 R HN 0.406 nan 8.270 nan 0.000 0.515 428 G N 0.286 108.955 108.800 -0.219 0.000 2.231 428 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.206 428 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.206 428 G C -0.393 174.263 174.900 -0.408 0.000 0.996 428 G CA -0.559 44.186 45.100 -0.592 0.000 0.645 428 G HN 0.243 nan 8.290 nan 0.000 0.498 429 W N 2.337 123.690 121.300 0.088 0.000 2.216 429 W HA 0.680 5.338 4.660 -0.003 0.000 0.326 429 W C 0.687 177.282 176.519 0.127 0.000 1.319 429 W CA -0.503 56.978 57.345 0.226 0.000 1.213 429 W CB 0.548 30.123 29.460 0.190 0.000 1.171 429 W HN -0.087 nan 8.180 nan 0.000 0.557 430 R N 4.872 125.620 120.500 0.414 0.000 2.287 430 R HA 0.410 4.748 4.340 -0.003 0.000 0.316 430 R C -0.766 175.713 176.300 0.298 0.000 1.050 430 R CA -0.559 55.710 56.100 0.282 0.000 0.983 430 R CB -0.033 30.408 30.300 0.235 0.000 1.140 430 R HN 0.516 nan 8.270 nan 0.000 0.528 431 L N 1.439 122.797 121.223 0.225 0.000 2.332 431 L HA 0.456 4.794 4.340 -0.003 0.000 0.269 431 L C 0.288 177.247 176.870 0.148 0.000 1.016 431 L CA -0.996 53.964 54.840 0.199 0.000 0.809 431 L CB 1.371 43.477 42.059 0.079 0.000 1.280 431 L HN 0.382 nan 8.230 nan 0.000 0.447 432 N N -0.222 118.559 118.700 0.135 0.000 2.426 432 N HA 0.358 5.096 4.740 -0.003 0.000 0.275 432 N C -0.207 175.263 175.510 -0.066 0.000 1.019 432 N CA -0.287 52.771 53.050 0.013 0.000 0.941 432 N CB 1.436 39.847 38.487 -0.127 0.000 1.123 432 N HN 0.744 nan 8.380 nan 0.000 0.486 433 G N 2.248 110.950 108.800 -0.162 0.000 2.355 433 G HA2 0.440 4.398 3.960 -0.003 0.000 0.276 433 G HA3 0.440 4.398 3.960 -0.003 0.000 0.276 433 G C -0.235 174.592 174.900 -0.121 0.000 1.198 433 G CA -0.328 44.571 45.100 -0.336 0.000 0.876 433 G HN 0.381 nan 8.290 nan 0.000 0.478 434 L N 1.928 123.141 121.223 -0.017 0.000 2.298 434 L HA 0.708 5.046 4.340 -0.003 0.000 0.268 434 L C 0.463 177.400 176.870 0.112 0.000 1.010 434 L CA -1.240 53.575 54.840 -0.041 0.000 0.812 434 L CB 2.069 44.117 42.059 -0.019 0.000 1.331 434 L HN 0.786 nan 8.230 nan 0.000 0.450 435 H N -1.237 117.946 119.070 0.189 0.000 2.966 435 H HA 0.512 5.066 4.556 -0.003 0.000 0.330 435 H C -0.853 174.569 175.328 0.156 0.000 1.292 435 H CA -1.198 54.973 56.048 0.205 0.000 1.127 435 H CB 1.533 31.438 29.762 0.238 0.000 1.863 435 H HN 0.457 nan 8.280 nan 0.000 0.543 436 R N 0.129 120.836 120.500 0.345 0.000 3.209 436 R HA -0.111 4.227 4.340 -0.003 0.000 0.252 436 R C -2.620 173.839 176.300 0.266 0.000 0.958 436 R CA 0.298 56.542 56.100 0.240 0.000 0.651 436 R CB -1.759 28.682 30.300 0.235 0.000 1.142 436 R HN 0.530 nan 8.270 nan 0.000 0.441 437 P HA 0.404 nan 4.420 nan 0.000 0.286 437 P C -2.631 174.739 177.300 0.117 0.000 1.292 437 P CA -2.190 60.992 63.100 0.137 0.000 0.842 437 P CB 0.434 32.179 31.700 0.076 0.000 1.207 438 P HA 0.315 nan 4.420 nan 0.000 0.264 438 P C -0.772 176.402 177.300 -0.209 0.000 1.193 438 P CA 0.895 63.918 63.100 -0.128 0.000 0.763 438 P CB -0.096 31.393 31.700 -0.353 0.000 0.810 439 A N 2.975 125.684 122.820 -0.185 0.000 2.515 439 A HA 0.708 5.026 4.320 -0.003 0.000 0.292 439 A C -1.624 175.933 177.584 -0.047 0.000 1.065 439 A CA -0.629 51.298 52.037 -0.184 0.000 0.641 439 A CB 0.675 19.573 19.000 -0.170 0.000 1.306 439 A HN 0.420 nan 8.150 nan 0.000 0.441 440 F N -0.275 119.624 119.950 -0.085 0.000 2.593 440 F HA 0.905 5.430 4.527 -0.003 0.000 0.320 440 F C -0.292 175.510 175.800 0.003 0.000 1.060 440 F CA -0.401 57.560 58.000 -0.065 0.000 0.940 440 F CB 1.211 40.182 39.000 -0.048 0.000 1.268 440 F HN 0.960 nan 8.300 nan 0.000 0.475 441 H N -0.426 118.724 119.070 0.133 0.000 2.797 441 H HA 0.867 5.421 4.556 -0.003 0.000 0.372 441 H C -2.034 173.351 175.328 0.095 0.000 1.168 441 H CA -1.471 54.567 56.048 -0.017 0.000 1.163 441 H CB 2.171 31.823 29.762 -0.182 0.000 1.778 441 H HN 0.659 nan 8.280 nan 0.000 0.551 442 V N 1.567 121.560 119.914 0.132 0.000 2.407 442 V HA 0.489 4.607 4.120 -0.003 0.000 0.291 442 V C 0.131 176.068 176.094 -0.262 0.000 1.018 442 V CA -0.671 61.613 62.300 -0.027 0.000 0.842 442 V CB 0.821 32.487 31.823 -0.262 0.000 0.996 442 V HN 0.931 nan 8.190 nan 0.000 0.426 443 A N 6.363 129.077 122.820 -0.176 0.000 2.294 443 A HA 0.716 5.034 4.320 -0.003 0.000 0.316 443 A C -0.200 177.476 177.584 0.153 0.000 1.359 443 A CA -0.360 51.608 52.037 -0.116 0.000 0.956 443 A CB -0.030 18.963 19.000 -0.011 0.000 1.155 443 A HN 0.863 nan 8.150 nan 0.000 0.544 444 L N 2.892 124.243 121.223 0.214 0.000 2.416 444 L HA 0.388 4.726 4.340 -0.003 0.000 0.272 444 L C 1.175 178.433 176.870 0.646 0.000 1.161 444 L CA 0.093 55.167 54.840 0.389 0.000 0.845 444 L CB 0.928 43.121 42.059 0.224 0.000 1.119 444 L HN 0.894 nan 8.230 nan 0.000 0.464 445 T N -1.075 113.859 114.554 0.633 0.000 2.742 445 T HA 0.330 4.678 4.350 -0.003 0.000 0.282 445 T C 0.699 175.491 174.700 0.153 0.000 1.025 445 T CA -0.875 61.440 62.100 0.358 0.000 1.020 445 T CB 0.916 69.795 68.868 0.018 0.000 1.317 445 T HN 0.213 nan 8.240 nan 0.000 0.538 446 L N 0.574 121.830 121.223 0.055 0.000 2.187 446 L HA 0.084 4.422 4.340 -0.003 0.000 0.213 446 L C 2.784 179.579 176.870 -0.124 0.000 1.100 446 L CA 1.367 56.140 54.840 -0.111 0.000 0.765 446 L CB -1.164 40.662 42.059 -0.388 0.000 0.904 446 L HN 0.608 nan 8.230 nan 0.000 0.437 447 R N -0.889 119.502 120.500 -0.182 0.000 2.152 447 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 447 R C 1.769 177.945 176.300 -0.207 0.000 1.117 447 R CA 1.116 57.090 56.100 -0.211 0.000 0.981 447 R CB -0.746 29.392 30.300 -0.269 0.000 0.870 447 R HN 0.577 nan 8.270 nan 0.000 0.451 448 H N -1.265 117.835 119.070 0.050 0.000 2.539 448 H HA 0.046 4.600 4.556 -0.003 0.000 0.269 448 H C 1.530 176.875 175.328 0.029 0.000 0.980 448 H CA 1.063 57.142 56.048 0.051 0.000 1.152 448 H CB 0.445 30.239 29.762 0.052 0.000 1.407 448 H HN 0.207 nan 8.280 nan 0.000 0.564 449 T N -1.925 112.677 114.554 0.079 0.000 3.107 449 T HA 0.020 4.368 4.350 -0.003 0.000 0.249 449 T C 0.728 175.439 174.700 0.017 0.000 1.096 449 T CA -0.226 61.898 62.100 0.040 0.000 1.012 449 T CB 0.223 69.091 68.868 0.000 0.000 0.977 449 T HN 0.058 nan 8.240 nan 0.000 0.527 450 E N 2.971 123.179 120.200 0.013 0.000 2.404 450 E HA 0.242 4.590 4.350 -0.003 0.000 0.261 450 E C -2.450 174.163 176.600 0.021 0.000 1.074 450 E CA -2.440 53.963 56.400 0.005 0.000 0.917 450 E CB 0.178 29.875 29.700 -0.006 0.000 0.965 450 E HN 0.243 nan 8.360 nan 0.000 0.433 451 P HA -0.024 nan 4.420 nan 0.000 0.260 451 P C 0.735 178.053 177.300 0.031 0.000 1.172 451 P CA 1.192 64.305 63.100 0.021 0.000 0.760 451 P CB 0.281 31.989 31.700 0.013 0.000 0.773 452 G N 1.616 110.443 108.800 0.045 0.000 2.253 452 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.251 452 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.251 452 G C 1.053 176.008 174.900 0.092 0.000 0.998 452 G CA 0.249 45.385 45.100 0.059 0.000 0.621 452 G HN 0.399 nan 8.290 nan 0.000 0.524 453 V N 0.595 120.567 119.914 0.097 0.000 2.295 453 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 453 V C 2.896 179.139 176.094 0.248 0.000 1.049 453 V CA 2.312 64.709 62.300 0.161 0.000 1.024 453 V CB -0.662 31.256 31.823 0.160 0.000 0.648 453 V HN 0.367 nan 8.190 nan 0.000 0.447 454 V N 0.119 120.133 119.914 0.167 0.000 2.343 454 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 454 V C 2.301 178.501 176.094 0.177 0.000 1.051 454 V CA 2.131 64.514 62.300 0.138 0.000 1.036 454 V CB -0.683 31.181 31.823 0.069 0.000 0.654 454 V HN 0.572 nan 8.190 nan 0.000 0.451 455 D N -0.335 120.150 120.400 0.142 0.000 2.123 455 D HA -0.191 4.447 4.640 -0.003 0.000 0.196 455 D C 2.278 178.674 176.300 0.160 0.000 0.992 455 D CA 1.342 55.417 54.000 0.126 0.000 0.833 455 D CB -0.236 40.619 40.800 0.091 0.000 0.954 455 D HN 0.352 nan 8.370 nan 0.000 0.455 456 R N -0.304 120.325 120.500 0.215 0.000 2.073 456 R HA -0.160 4.177 4.340 -0.003 0.000 0.234 456 R C 2.352 178.880 176.300 0.379 0.000 1.134 456 R CA 0.981 57.255 56.100 0.290 0.000 0.952 456 R CB -0.526 29.962 30.300 0.314 0.000 0.850 456 R HN 0.138 nan 8.270 nan 0.000 0.433 457 F N 1.263 121.340 119.950 0.211 0.000 2.069 457 F HA -0.219 4.306 4.527 -0.003 0.000 0.298 457 F C 1.851 177.545 175.800 -0.176 0.000 1.113 457 F CA 1.657 59.505 58.000 -0.252 0.000 1.214 457 F CB -0.261 38.428 39.000 -0.519 0.000 0.978 457 F HN 0.002 nan 8.300 nan 0.000 0.474 458 L N -0.161 121.116 121.223 0.090 0.000 2.017 458 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 458 L C 2.840 179.672 176.870 -0.063 0.000 1.073 458 L CA 1.172 56.013 54.840 0.001 0.000 0.745 458 L CB -1.275 40.839 42.059 0.092 0.000 0.894 458 L HN 0.278 nan 8.230 nan 0.000 0.432 459 A N 0.009 122.832 122.820 0.006 0.000 1.883 459 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 459 A C 1.914 179.487 177.584 -0.020 0.000 1.186 459 A CA 2.150 54.194 52.037 0.012 0.000 0.624 459 A CB -0.590 18.444 19.000 0.058 0.000 0.822 459 A HN 0.360 nan 8.150 nan 0.000 0.444 460 D N -0.312 120.076 120.400 -0.021 0.000 2.144 460 D HA -0.111 4.527 4.640 -0.003 0.000 0.199 460 D C 1.858 178.049 176.300 -0.182 0.000 0.984 460 D CA 0.695 54.676 54.000 -0.032 0.000 0.834 460 D CB -0.313 40.562 40.800 0.125 0.000 0.955 460 D HN 0.380 nan 8.370 nan 0.000 0.465 461 L N 0.420 121.427 121.223 -0.360 0.000 2.093 461 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 461 L C 2.153 178.921 176.870 -0.170 0.000 1.085 461 L CA 1.230 55.846 54.840 -0.374 0.000 0.755 461 L CB -0.101 41.646 42.059 -0.520 0.000 0.904 461 L HN 0.062 nan 8.230 nan 0.000 0.435 462 Q N -0.417 119.313 119.800 -0.118 0.000 2.050 462 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 462 Q C 1.746 177.720 176.000 -0.044 0.000 0.980 462 Q CA 1.840 57.606 55.803 -0.060 0.000 0.840 462 Q CB -0.053 28.663 28.738 -0.037 0.000 0.898 462 Q HN 0.461 nan 8.270 nan 0.000 0.424 463 D N 0.585 120.962 120.400 -0.037 0.000 2.117 463 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 463 D C 1.823 178.112 176.300 -0.018 0.000 0.987 463 D CA 1.350 55.340 54.000 -0.016 0.000 0.829 463 D CB -0.347 40.454 40.800 0.002 0.000 0.961 463 D HN 0.268 nan 8.370 nan 0.000 0.460 464 A N 0.730 123.525 122.820 -0.042 0.000 1.873 464 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 464 A C 2.560 180.130 177.584 -0.023 0.000 1.193 464 A CA 1.710 53.722 52.037 -0.040 0.000 0.629 464 A CB -0.952 17.990 19.000 -0.095 0.000 0.826 464 A HN 0.163 nan 8.150 nan 0.000 0.447 465 V N -0.274 119.620 119.914 -0.033 0.000 2.407 465 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 465 V C 3.036 179.120 176.094 -0.018 0.000 1.055 465 V CA 1.921 64.209 62.300 -0.020 0.000 1.049 465 V CB -1.173 30.635 31.823 -0.024 0.000 0.662 465 V HN 0.651 nan 8.190 nan 0.000 0.455 466 A N -0.278 122.530 122.820 -0.020 0.000 1.902 466 A HA -0.300 4.018 4.320 -0.003 0.000 0.217 466 A C 2.185 179.754 177.584 -0.025 0.000 1.181 466 A CA 2.177 54.200 52.037 -0.024 0.000 0.623 466 A CB -0.516 18.473 19.000 -0.018 0.000 0.818 466 A HN 0.566 nan 8.150 nan 0.000 0.443 467 Q N -0.178 119.626 119.800 0.006 0.000 2.119 467 Q HA -0.076 4.262 4.340 -0.003 0.000 0.201 467 Q C 1.729 177.768 176.000 0.066 0.000 0.972 467 Q CA 2.148 57.984 55.803 0.055 0.000 0.847 467 Q CB -0.467 28.323 28.738 0.086 0.000 0.903 467 Q HN 0.313 nan 8.270 nan 0.000 0.433 468 V N 0.511 120.448 119.914 0.039 0.000 2.453 468 V HA -0.133 3.985 4.120 -0.003 0.000 0.247 468 V C 2.457 178.554 176.094 0.005 0.000 1.048 468 V CA 1.875 64.202 62.300 0.044 0.000 1.049 468 V CB -0.589 31.256 31.823 0.035 0.000 0.672 468 V HN 0.386 nan 8.190 nan 0.000 0.457 469 R N 0.320 120.804 120.500 -0.027 0.000 2.096 469 R HA -0.133 4.205 4.340 -0.003 0.000 0.235 469 R C 2.225 178.463 176.300 -0.104 0.000 1.127 469 R CA 1.552 57.623 56.100 -0.049 0.000 0.968 469 R CB -0.316 29.957 30.300 -0.045 0.000 0.861 469 R HN 0.494 nan 8.270 nan 0.000 0.440 470 A N -0.197 122.508 122.820 -0.192 0.000 1.968 470 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 470 A C 0.169 177.401 177.584 -0.587 0.000 1.169 470 A CA 1.087 52.869 52.037 -0.426 0.000 0.638 470 A CB -0.140 18.506 19.000 -0.590 0.000 0.812 470 A HN 0.533 nan 8.150 nan 0.000 0.446 471 H N -1.800 117.274 119.070 0.006 0.000 2.380 471 H HA 0.295 4.849 4.556 -0.003 0.000 0.231 471 H C -2.321 173.014 175.328 0.013 0.000 1.415 471 H CA -1.565 54.488 56.048 0.009 0.000 1.433 471 H CB 0.762 30.530 29.762 0.010 0.000 1.544 471 H HN 0.202 nan 8.280 nan 0.000 0.503 472 P HA -0.159 nan 4.420 nan 0.000 0.222 472 P C 1.309 178.647 177.300 0.063 0.000 1.147 472 P CA 1.028 64.159 63.100 0.052 0.000 0.790 472 P CB 0.548 32.264 31.700 0.026 0.000 0.780 473 E N -0.581 119.664 120.200 0.075 0.000 2.472 473 E HA 0.031 4.379 4.350 -0.003 0.000 0.196 473 E C 0.673 177.311 176.600 0.064 0.000 1.033 473 E CA -0.068 56.369 56.400 0.062 0.000 0.886 473 E CB -0.356 29.376 29.700 0.052 0.000 0.944 473 E HN -0.003 nan 8.360 nan 0.000 0.492 474 K N 0.752 121.200 120.400 0.080 0.000 2.472 474 K HA 0.188 4.506 4.320 -0.003 0.000 0.280 474 K C -1.117 175.520 176.600 0.061 0.000 1.028 474 K CA 0.557 56.880 56.287 0.059 0.000 1.045 474 K CB 0.341 32.883 32.500 0.070 0.000 0.902 474 K HN 0.073 nan 8.250 nan 0.000 0.478 475 A N 3.761 126.610 122.820 0.049 0.000 2.679 475 A HA 0.303 4.621 4.320 -0.003 0.000 0.288 475 A C -0.600 177.010 177.584 0.043 0.000 1.160 475 A CA -0.724 51.349 52.037 0.060 0.000 0.763 475 A CB 0.863 19.904 19.000 0.067 0.000 1.270 475 A HN 0.772 nan 8.150 nan 0.000 0.417 476 T N -1.022 113.559 114.554 0.043 0.000 2.930 476 T HA 0.836 5.184 4.350 -0.003 0.000 0.290 476 T C 0.994 175.715 174.700 0.034 0.000 1.052 476 T CA 0.407 62.524 62.100 0.028 0.000 1.017 476 T CB 1.417 70.294 68.868 0.015 0.000 1.137 476 T HN 2.371 nan 8.240 nan 0.000 0.511 477 G N 1.631 110.442 108.800 0.019 0.000 2.634 477 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.318 477 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.318 477 G C 0.769 175.678 174.900 0.016 0.000 1.207 477 G CA 0.875 45.986 45.100 0.018 0.000 0.987 477 G HN 0.939 nan 8.290 nan 0.000 0.547 478 M N 2.008 121.633 119.600 0.041 0.000 2.506 478 M HA 0.511 4.989 4.480 -0.003 0.000 0.260 478 M C 2.706 179.061 176.300 0.092 0.000 1.104 478 M CA 1.977 57.296 55.300 0.031 0.000 1.112 478 M CB -0.671 31.995 32.600 0.110 0.000 1.401 478 M HN 0.986 nan 8.290 nan 0.000 0.473 479 A N 0.949 123.849 122.820 0.133 0.000 1.883 479 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 479 A C -0.404 177.231 177.584 0.085 0.000 1.186 479 A CA 1.665 53.802 52.037 0.166 0.000 0.624 479 A CB -2.117 16.983 19.000 0.168 0.000 0.822 479 A HN 0.401 nan 8.150 nan 0.000 0.444 480 P HA -0.054 nan 4.420 nan 0.000 0.219 480 P C 1.559 178.830 177.300 -0.049 0.000 1.150 480 P CA 0.939 64.047 63.100 0.014 0.000 0.814 480 P CB -0.100 31.605 31.700 0.007 0.000 0.787 481 V N -1.423 118.425 119.914 -0.110 0.000 2.307 481 V HA -0.259 3.859 4.120 -0.003 0.000 0.245 481 V C 2.157 178.075 176.094 -0.295 0.000 1.045 481 V CA 1.812 63.981 62.300 -0.219 0.000 1.024 481 V CB -1.432 30.199 31.823 -0.320 0.000 0.651 481 V HN 0.023 nan 8.190 nan 0.000 0.449 482 Y N 1.366 121.477 120.300 -0.315 0.000 2.181 482 Y HA -0.100 4.448 4.550 -0.003 0.000 0.288 482 Y C 2.552 178.129 175.900 -0.540 0.000 1.146 482 Y CA 1.504 59.264 58.100 -0.567 0.000 1.164 482 Y CB -1.199 36.603 38.460 -1.097 0.000 0.982 482 Y HN 0.262 nan 8.280 nan 0.000 0.515 483 G N -0.479 108.191 108.800 -0.217 0.000 2.418 483 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.217 483 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.217 483 G C 1.685 176.613 174.900 0.047 0.000 1.158 483 G CA 1.169 46.303 45.100 0.057 0.000 0.771 483 G HN 0.292 nan 8.290 nan 0.000 0.545 484 M N 0.696 120.289 119.600 -0.011 0.000 2.099 484 M HA 0.003 4.481 4.480 -0.003 0.000 0.262 484 M C 3.116 179.407 176.300 -0.016 0.000 1.067 484 M CA 1.394 56.686 55.300 -0.013 0.000 1.124 484 M CB -0.330 32.248 32.600 -0.037 0.000 1.353 484 M HN 0.313 nan 8.290 nan 0.000 0.410 485 A N 0.479 123.276 122.820 -0.038 0.000 1.948 485 A HA -0.121 4.197 4.320 -0.003 0.000 0.220 485 A C 2.309 179.905 177.584 0.019 0.000 1.177 485 A CA 2.035 54.067 52.037 -0.009 0.000 0.636 485 A CB -0.894 18.100 19.000 -0.009 0.000 0.815 485 A HN 0.543 nan 8.150 nan 0.000 0.449 486 A N -0.921 121.938 122.820 0.066 0.000 2.015 486 A HA 0.310 4.628 4.320 -0.003 0.000 0.219 486 A C 2.229 179.799 177.584 -0.023 0.000 1.163 486 A CA 1.746 53.800 52.037 0.027 0.000 0.646 486 A CB -0.505 18.633 19.000 0.231 0.000 0.806 486 A HN 1.043 nan 8.150 nan 0.000 0.448 487 A N -0.964 121.861 122.820 0.008 0.000 2.197 487 A HA 0.660 4.978 4.320 -0.003 0.000 0.210 487 A C 1.345 178.921 177.584 -0.014 0.000 1.180 487 A CA 0.698 52.737 52.037 0.002 0.000 0.846 487 A CB -0.516 18.499 19.000 0.024 0.000 0.884 487 A HN 0.854 nan 8.150 nan 0.000 0.487 488 A N 1.041 123.849 122.820 -0.020 0.000 2.386 488 A HA 0.538 4.856 4.320 -0.003 0.000 0.248 488 A C -2.449 175.120 177.584 -0.025 0.000 1.082 488 A CA -1.013 51.013 52.037 -0.019 0.000 0.789 488 A CB -0.513 18.475 19.000 -0.020 0.000 1.025 488 A HN 0.217 nan 8.150 nan 0.000 0.490 489 P HA 0.218 nan 4.420 nan 0.000 0.271 489 P C -2.042 175.251 177.300 -0.012 0.000 1.216 489 P CA -1.139 61.953 63.100 -0.014 0.000 0.771 489 P CB 0.276 31.971 31.700 -0.007 0.000 0.864 490 P HA -0.233 nan 4.420 nan 0.000 0.216 490 P C 1.458 178.760 177.300 0.002 0.000 1.154 490 P CA 1.407 64.505 63.100 -0.004 0.000 0.865 490 P CB 0.075 31.774 31.700 -0.001 0.000 0.789 491 E N -0.591 119.610 120.200 0.002 0.000 2.110 491 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 491 E C 1.833 178.436 176.600 0.005 0.000 0.988 491 E CA 0.728 57.131 56.400 0.005 0.000 0.804 491 E CB -0.970 28.733 29.700 0.005 0.000 0.745 491 E HN 0.118 nan 8.360 nan 0.000 0.458 492 L N 0.479 121.703 121.223 0.001 0.000 2.027 492 L HA -0.128 4.210 4.340 -0.003 0.000 0.206 492 L C 2.312 179.182 176.870 -0.000 0.000 1.074 492 L CA 1.202 56.042 54.840 0.000 0.000 0.745 492 L CB -0.840 41.217 42.059 -0.004 0.000 0.898 492 L HN -0.010 nan 8.230 nan 0.000 0.433 493 V N 0.484 120.396 119.914 -0.003 0.000 2.287 493 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 493 V C 2.791 178.888 176.094 0.006 0.000 1.053 493 V CA 2.135 64.432 62.300 -0.005 0.000 1.027 493 V CB -0.807 31.016 31.823 -0.001 0.000 0.646 493 V HN 0.495 nan 8.190 nan 0.000 0.447 494 R N -0.246 120.261 120.500 0.012 0.000 2.096 494 R HA -0.246 4.091 4.340 -0.003 0.000 0.240 494 R C 2.420 178.735 176.300 0.025 0.000 1.139 494 R CA 2.155 58.267 56.100 0.020 0.000 0.952 494 R CB -0.238 30.073 30.300 0.018 0.000 0.854 494 R HN 0.631 nan 8.270 nan 0.000 0.436 495 Q N -0.686 119.126 119.800 0.020 0.000 2.079 495 Q HA -0.108 4.230 4.340 -0.003 0.000 0.200 495 Q C 2.197 178.217 176.000 0.033 0.000 0.974 495 Q CA 1.661 57.478 55.803 0.023 0.000 0.840 495 Q CB 0.082 28.830 28.738 0.016 0.000 0.898 495 Q HN 0.205 nan 8.270 nan 0.000 0.430 496 V N 0.861 120.791 119.914 0.026 0.000 2.295 496 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 496 V C 2.119 178.253 176.094 0.067 0.000 1.049 496 V CA 1.321 63.641 62.300 0.032 0.000 1.024 496 V CB -0.456 31.368 31.823 0.002 0.000 0.648 496 V HN 0.294 nan 8.190 nan 0.000 0.447 497 L N 0.051 121.305 121.223 0.053 0.000 2.127 497 L HA -0.150 4.188 4.340 -0.003 0.000 0.211 497 L C 2.557 179.523 176.870 0.161 0.000 1.089 497 L CA 2.149 57.050 54.840 0.101 0.000 0.757 497 L CB -1.484 40.605 42.059 0.051 0.000 0.899 497 L HN 0.371 nan 8.230 nan 0.000 0.434 498 T N -1.038 113.576 114.554 0.100 0.000 2.746 498 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 498 T C 1.817 176.571 174.700 0.089 0.000 1.039 498 T CA 1.276 63.426 62.100 0.084 0.000 1.142 498 T CB -0.624 68.274 68.868 0.049 0.000 0.866 498 T HN 0.519 nan 8.240 nan 0.000 0.444 499 G N 0.646 109.501 108.800 0.092 0.000 2.440 499 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.218 499 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.218 499 G C 1.361 176.331 174.900 0.116 0.000 1.154 499 G CA 0.584 45.735 45.100 0.087 0.000 0.767 499 G HN 0.465 nan 8.290 nan 0.000 0.552 500 F N 1.506 121.464 119.950 0.015 0.000 2.095 500 F HA -0.049 4.476 4.527 -0.003 0.000 0.298 500 F C 2.523 178.345 175.800 0.036 0.000 1.104 500 F CA 1.338 59.347 58.000 0.015 0.000 1.232 500 F CB -0.204 38.796 39.000 -0.000 0.000 0.987 500 F HN 0.102 nan 8.300 nan 0.000 0.475 501 I N 0.099 120.720 120.570 0.085 0.000 2.335 501 I HA -0.297 3.871 4.170 -0.003 0.000 0.251 501 I C 1.838 177.968 176.117 0.021 0.000 1.129 501 I CA 1.402 62.718 61.300 0.027 0.000 1.402 501 I CB -0.647 37.428 38.000 0.125 0.000 1.069 501 I HN 0.124 nan 8.210 nan 0.000 0.424 502 D N 0.603 121.013 120.400 0.017 0.000 2.144 502 D HA -0.121 4.517 4.640 -0.003 0.000 0.199 502 D C 2.164 178.458 176.300 -0.009 0.000 0.984 502 D CA 1.017 55.031 54.000 0.023 0.000 0.834 502 D CB -0.076 40.734 40.800 0.017 0.000 0.955 502 D HN 0.117 nan 8.370 nan 0.000 0.465 503 L N 0.383 121.551 121.223 -0.092 0.000 2.093 503 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 503 L C 2.407 179.172 176.870 -0.175 0.000 1.085 503 L CA 0.978 55.743 54.840 -0.125 0.000 0.755 503 L CB -1.257 40.704 42.059 -0.162 0.000 0.904 503 L HN 0.146 nan 8.230 nan 0.000 0.435 504 L N -2.206 118.845 121.223 -0.286 0.000 2.261 504 L HA -0.244 4.094 4.340 -0.003 0.000 0.216 504 L C 1.746 178.460 176.870 -0.259 0.000 1.114 504 L CA 1.090 55.752 54.840 -0.298 0.000 0.777 504 L CB -0.456 41.389 42.059 -0.356 0.000 0.910 504 L HN 0.227 nan 8.230 nan 0.000 0.440 505 Y N -0.470 119.756 120.300 -0.123 0.000 2.485 505 Y HA 0.166 4.714 4.550 -0.003 0.000 0.260 505 Y C 0.765 176.606 175.900 -0.098 0.000 1.173 505 Y CA -0.436 57.611 58.100 -0.088 0.000 1.252 505 Y CB 0.252 38.669 38.460 -0.071 0.000 1.123 505 Y HN 0.111 nan 8.280 nan 0.000 0.524 506 E N 0.562 120.750 120.200 -0.021 0.000 2.289 506 E HA 0.346 4.694 4.350 -0.003 0.000 0.278 506 E C -0.950 175.541 176.600 -0.183 0.000 1.032 506 E CA -0.334 55.994 56.400 -0.120 0.000 0.854 506 E CB 1.420 31.038 29.700 -0.137 0.000 1.046 506 E HN -0.144 nan 8.360 nan 0.000 0.409 507 V N 3.832 123.590 119.914 -0.260 0.000 2.495 507 V HA 0.342 4.460 4.120 -0.003 0.000 0.298 507 V C -0.559 175.317 176.094 -0.363 0.000 1.031 507 V CA -0.634 61.544 62.300 -0.202 0.000 0.871 507 V CB 1.356 33.133 31.823 -0.076 0.000 0.988 507 V HN 0.718 nan 8.190 nan 0.000 0.432 508 H N 0.000 119.074 119.070 0.007 0.000 2.539 508 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 508 H CA 0.000 56.048 56.048 0.000 0.000 1.023 508 H CB 0.000 29.761 29.762 -0.003 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496