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 1l9s_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLTGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.078 52.037 0.067 0.000 0.836 4 A CB 0.000 19.067 19.000 0.112 0.000 0.831 5 T N -0.173 114.386 114.554 0.008 0.000 2.788 5 T HA 0.589 4.939 4.350 0.001 0.000 0.287 5 T C 1.544 176.223 174.700 -0.035 0.000 1.007 5 T CA 0.370 62.466 62.100 -0.008 0.000 1.005 5 T CB 1.228 70.090 68.868 -0.010 0.000 1.012 5 T HN 2.023 nan 8.240 nan 0.000 0.530 6 A N 1.214 124.011 122.820 -0.038 0.000 1.908 6 A HA 0.126 4.446 4.320 0.001 0.000 0.218 6 A C 2.685 180.227 177.584 -0.069 0.000 1.181 6 A CA 2.049 54.050 52.037 -0.060 0.000 0.627 6 A CB -1.627 17.347 19.000 -0.043 0.000 0.818 6 A HN 1.278 nan 8.150 nan 0.000 0.445 7 A N -0.107 122.684 122.820 -0.048 0.000 1.883 7 A HA -0.221 4.100 4.320 0.001 0.000 0.217 7 A C 1.916 179.467 177.584 -0.055 0.000 1.186 7 A CA 1.790 53.800 52.037 -0.046 0.000 0.624 7 A CB -0.659 18.322 19.000 -0.031 0.000 0.822 7 A HN 0.653 nan 8.150 nan 0.000 0.444 8 E N -0.386 119.785 120.200 -0.049 0.000 2.085 8 E HA -0.168 4.183 4.350 0.001 0.000 0.194 8 E C 1.896 178.446 176.600 -0.084 0.000 0.994 8 E CA 1.316 57.687 56.400 -0.047 0.000 0.801 8 E CB -0.328 29.359 29.700 -0.022 0.000 0.743 8 E HN 0.718 nan 8.360 nan 0.000 0.453 9 I N 1.124 121.610 120.570 -0.140 0.000 2.252 9 I HA -0.233 3.938 4.170 0.001 0.000 0.245 9 I C 2.537 178.530 176.117 -0.207 0.000 1.102 9 I CA 0.805 61.944 61.300 -0.269 0.000 1.385 9 I CB -0.306 37.434 38.000 -0.433 0.000 1.064 9 I HN 0.072 nan 8.210 nan 0.000 0.414 10 A N 0.703 123.436 122.820 -0.146 0.000 2.024 10 A HA -0.129 4.192 4.320 0.001 0.000 0.220 10 A C 2.354 179.886 177.584 -0.086 0.000 1.164 10 A CA 1.855 53.827 52.037 -0.109 0.000 0.643 10 A CB -0.596 18.356 19.000 -0.080 0.000 0.806 10 A HN 0.453 nan 8.150 nan 0.000 0.451 11 A N -0.998 121.776 122.820 -0.077 0.000 2.218 11 A HA 0.461 4.781 4.320 0.001 0.000 0.209 11 A C 0.855 178.407 177.584 -0.054 0.000 1.168 11 A CA -0.269 51.735 52.037 -0.056 0.000 0.804 11 A CB -0.264 18.711 19.000 -0.043 0.000 0.834 11 A HN 0.423 nan 8.150 nan 0.000 0.482 12 L N 1.630 122.812 121.223 -0.069 0.000 2.452 12 L HA 0.217 4.558 4.340 0.001 0.000 0.267 12 L C -1.798 175.043 176.870 -0.048 0.000 1.188 12 L CA -1.735 53.074 54.840 -0.050 0.000 0.821 12 L CB 0.296 42.322 42.059 -0.054 0.000 1.102 12 L HN 0.168 nan 8.230 nan 0.000 0.470 13 P HA 0.174 nan 4.420 nan 0.000 0.272 13 P C -1.126 176.147 177.300 -0.044 0.000 1.223 13 P CA -0.253 62.825 63.100 -0.037 0.000 0.784 13 P CB 0.769 32.451 31.700 -0.030 0.000 0.923 14 R N 1.249 121.716 120.500 -0.055 0.000 2.637 14 R HA 0.437 4.777 4.340 0.001 0.000 0.291 14 R C -0.075 176.178 176.300 -0.078 0.000 0.963 14 R CA -0.692 55.366 56.100 -0.069 0.000 0.901 14 R CB 1.937 32.193 30.300 -0.075 0.000 1.160 14 R HN 0.529 nan 8.270 nan 0.000 0.457 15 Q N 2.828 122.565 119.800 -0.105 0.000 2.292 15 Q HA 0.266 4.607 4.340 0.001 0.000 0.270 15 Q C -1.342 174.537 176.000 -0.201 0.000 1.024 15 Q CA -0.746 54.983 55.803 -0.124 0.000 0.768 15 Q CB 1.589 30.267 28.738 -0.101 0.000 1.250 15 Q HN 0.383 nan 8.270 nan 0.000 0.447 16 K N 2.442 122.732 120.400 -0.183 0.000 2.258 16 K HA 0.395 4.715 4.320 0.001 0.000 0.284 16 K C -0.863 175.572 176.600 -0.274 0.000 1.051 16 K CA -0.475 55.675 56.287 -0.229 0.000 0.923 16 K CB 1.644 34.058 32.500 -0.143 0.000 1.046 16 K HN 0.321 nan 8.250 nan 0.000 0.474 17 V N 3.893 123.539 119.914 -0.447 0.000 2.483 17 V HA 0.117 4.237 4.120 0.001 0.000 0.295 17 V C -0.064 175.877 176.094 -0.254 0.000 1.035 17 V CA -0.845 61.185 62.300 -0.449 0.000 0.896 17 V CB 1.615 32.915 31.823 -0.871 0.000 0.986 17 V HN 0.764 nan 8.190 nan 0.000 0.447 18 E N 5.648 125.772 120.200 -0.128 0.000 2.115 18 E HA 0.426 4.777 4.350 0.001 0.000 0.282 18 E C -0.901 175.741 176.600 0.070 0.000 0.987 18 E CA -0.581 55.812 56.400 -0.011 0.000 0.797 18 E CB 1.579 31.286 29.700 0.011 0.000 1.086 18 E HN 0.490 nan 8.360 nan 0.000 0.397 19 L N 2.373 123.679 121.223 0.140 0.000 2.395 19 L HA 0.320 4.661 4.340 0.001 0.000 0.269 19 L C 0.435 177.434 176.870 0.216 0.000 1.133 19 L CA -0.920 54.063 54.840 0.239 0.000 0.812 19 L CB 1.184 43.394 42.059 0.252 0.000 1.125 19 L HN 0.496 nan 8.230 nan 0.000 0.452 20 V N -1.859 118.212 119.914 0.262 0.000 2.864 20 V HA 0.508 4.628 4.120 0.001 0.000 0.314 20 V C -0.634 175.611 176.094 0.252 0.000 1.073 20 V CA -1.107 61.330 62.300 0.228 0.000 0.956 20 V CB 1.868 33.828 31.823 0.230 0.000 1.023 20 V HN 0.525 nan 8.190 nan 0.000 0.435 21 D N 3.528 124.069 120.400 0.236 0.000 2.414 21 D HA 0.357 4.997 4.640 0.001 0.000 0.242 21 D C -2.439 174.018 176.300 0.262 0.000 1.129 21 D CA -1.014 53.123 54.000 0.228 0.000 0.885 21 D CB 0.857 41.771 40.800 0.190 0.000 1.198 21 D HN 0.492 nan 8.370 nan 0.000 0.437 22 P HA 0.055 nan 4.420 nan 0.000 0.268 22 P C -1.807 175.468 177.300 -0.043 0.000 1.208 22 P CA -0.801 62.343 63.100 0.074 0.000 0.777 22 P CB 0.255 31.939 31.700 -0.027 0.000 0.875 23 P HA 0.036 nan 4.420 nan 0.000 0.249 23 P C -0.239 176.987 177.300 -0.125 0.000 1.229 23 P CA 0.336 63.287 63.100 -0.248 0.000 0.788 23 P CB 0.104 31.565 31.700 -0.398 0.000 1.072 24 F N 0.068 120.126 119.950 0.180 0.000 2.403 24 F HA 0.228 4.755 4.527 0.001 0.000 0.320 24 F C 1.151 177.030 175.800 0.131 0.000 1.176 24 F CA -0.446 57.643 58.000 0.149 0.000 1.206 24 F CB 0.452 39.526 39.000 0.124 0.000 1.235 24 F HN -0.344 nan 8.300 nan 0.000 0.565 25 V N 0.596 120.678 119.914 0.280 0.000 2.735 25 V HA 0.207 4.327 4.120 0.001 0.000 0.310 25 V C -0.002 176.208 176.094 0.193 0.000 1.061 25 V CA -1.095 61.299 62.300 0.158 0.000 0.913 25 V CB 1.568 33.417 31.823 0.044 0.000 1.005 25 V HN 0.804 nan 8.190 nan 0.000 0.428 26 H N 2.652 121.868 119.070 0.242 0.000 2.822 26 H HA 0.460 5.016 4.556 0.001 0.000 0.373 26 H C 0.209 175.722 175.328 0.308 0.000 1.223 26 H CA -0.019 56.172 56.048 0.239 0.000 1.436 26 H CB 0.858 30.761 29.762 0.235 0.000 1.439 26 H HN 0.782 nan 8.280 nan 0.000 0.618 27 A N 2.817 125.890 122.820 0.423 0.000 2.498 27 A HA 0.223 4.543 4.320 0.001 0.000 0.239 27 A C 0.104 177.954 177.584 0.443 0.000 1.068 27 A CA 0.366 52.571 52.037 0.281 0.000 0.766 27 A CB -0.260 18.832 19.000 0.154 0.000 1.003 27 A HN 1.052 nan 8.150 nan 0.000 0.497 28 H N -0.721 118.458 119.070 0.182 0.000 2.917 28 H HA 0.635 5.192 4.556 0.001 0.000 0.299 28 H C -1.200 174.207 175.328 0.132 0.000 1.418 28 H CA -0.247 55.916 56.048 0.193 0.000 1.138 28 H CB 0.695 30.565 29.762 0.179 0.000 1.830 28 H HN 0.897 nan 8.280 nan 0.000 0.514 29 S N 0.176 116.015 115.700 0.230 0.000 2.473 29 S HA 0.212 4.682 4.470 0.001 0.000 0.307 29 S C 0.627 175.392 174.600 0.274 0.000 1.094 29 S CA -0.723 57.539 58.200 0.103 0.000 1.070 29 S CB 2.799 66.031 63.200 0.054 0.000 1.019 29 S HN 0.705 nan 8.310 nan 0.000 0.480 30 Q N 1.274 121.133 119.800 0.098 0.000 2.050 30 Q HA -0.008 4.332 4.340 0.001 0.000 0.202 30 Q C 0.191 176.328 176.000 0.228 0.000 0.980 30 Q CA 1.247 57.114 55.803 0.107 0.000 0.840 30 Q CB -0.130 28.488 28.738 -0.199 0.000 0.898 30 Q HN 0.665 nan 8.270 nan 0.000 0.424 31 V N 1.298 121.261 119.914 0.083 0.000 2.509 31 V HA 0.314 4.435 4.120 0.001 0.000 0.284 31 V C 0.004 176.018 176.094 -0.133 0.000 1.047 31 V CA -0.694 61.621 62.300 0.024 0.000 0.952 31 V CB 1.129 32.936 31.823 -0.027 0.000 0.988 31 V HN 0.274 nan 8.190 nan 0.000 0.469 32 A N 4.368 126.967 122.820 -0.368 0.000 2.565 32 A HA 0.166 4.486 4.320 0.001 0.000 0.237 32 A C 0.365 177.774 177.584 -0.290 0.000 1.053 32 A CA 0.104 51.740 52.037 -0.668 0.000 0.755 32 A CB -0.118 18.595 19.000 -0.480 0.000 0.980 32 A HN 0.878 nan 8.150 nan 0.000 0.506 33 E N 1.490 121.546 120.200 -0.240 0.000 2.070 33 E HA 0.480 4.830 4.350 0.001 0.000 0.261 33 E C 0.562 177.107 176.600 -0.093 0.000 0.926 33 E CA 0.443 56.772 56.400 -0.118 0.000 0.760 33 E CB 0.778 30.433 29.700 -0.074 0.000 1.133 33 E HN 1.344 nan 8.360 nan 0.000 0.420 34 G N 2.096 110.850 108.800 -0.077 0.000 2.685 34 G HA2 -0.141 3.819 3.960 0.001 0.000 0.387 34 G HA3 -0.141 3.819 3.960 0.001 0.000 0.387 34 G C 0.277 175.145 174.900 -0.053 0.000 1.324 34 G CA -0.789 44.278 45.100 -0.054 0.000 0.878 34 G HN 0.643 nan 8.290 nan 0.000 0.527 35 G N -0.226 108.555 108.800 -0.031 0.000 2.553 35 G HA2 0.660 4.620 3.960 0.001 0.000 0.278 35 G HA3 0.660 4.620 3.960 0.001 0.000 0.278 35 G C -2.075 172.822 174.900 -0.007 0.000 1.349 35 G CA -0.225 44.864 45.100 -0.018 0.000 1.037 35 G HN 0.711 nan 8.290 nan 0.000 0.508 36 P HA 0.174 nan 4.420 nan 0.000 0.265 36 P C -0.451 176.889 177.300 0.067 0.000 1.187 36 P CA 0.439 63.568 63.100 0.048 0.000 0.766 36 P CB 0.486 32.237 31.700 0.084 0.000 0.820 37 K N -0.050 120.399 120.400 0.081 0.000 2.495 37 K HA 0.636 4.957 4.320 0.001 0.000 0.268 37 K C -1.483 175.175 176.600 0.098 0.000 1.008 37 K CA -1.148 55.176 56.287 0.062 0.000 0.882 37 K CB 1.122 33.629 32.500 0.012 0.000 1.443 37 K HN -0.033 nan 8.250 nan 0.000 0.447 38 V N 2.063 121.995 119.914 0.031 0.000 2.334 38 V HA 0.169 4.289 4.120 0.001 0.000 0.267 38 V C -0.465 175.597 176.094 -0.053 0.000 1.040 38 V CA -0.772 61.533 62.300 0.010 0.000 0.866 38 V CB 1.125 32.908 31.823 -0.066 0.000 1.019 38 V HN 0.499 nan 8.190 nan 0.000 0.468 39 V N 5.371 125.249 119.914 -0.061 0.000 2.406 39 V HA 0.310 4.431 4.120 0.001 0.000 0.272 39 V C 0.302 176.230 176.094 -0.276 0.000 1.043 39 V CA -0.588 61.605 62.300 -0.178 0.000 0.915 39 V CB 0.963 32.731 31.823 -0.092 0.000 0.988 39 V HN 0.878 nan 8.190 nan 0.000 0.466 40 E N 4.542 124.498 120.200 -0.406 0.000 2.197 40 E HA 0.640 4.990 4.350 0.001 0.000 0.281 40 E C -1.345 174.905 176.600 -0.583 0.000 0.995 40 E CA -0.236 55.965 56.400 -0.331 0.000 0.808 40 E CB 1.538 31.118 29.700 -0.200 0.000 1.093 40 E HN 0.546 nan 8.360 nan 0.000 0.394 41 F N 0.379 120.291 119.950 -0.063 0.000 2.588 41 F HA 0.444 4.971 4.527 0.000 0.000 0.314 41 F C 0.031 175.820 175.800 -0.018 0.000 1.069 41 F CA -0.733 57.238 58.000 -0.048 0.000 0.931 41 F CB 2.510 41.485 39.000 -0.042 0.000 1.260 41 F HN 0.167 nan 8.300 nan 0.000 0.465 42 T N 3.456 118.122 114.554 0.187 0.000 2.881 42 T HA 0.678 5.029 4.350 0.001 0.000 0.290 42 T C -0.746 174.034 174.700 0.132 0.000 1.000 42 T CA -0.670 61.505 62.100 0.125 0.000 0.978 42 T CB 1.347 70.259 68.868 0.074 0.000 0.997 42 T HN 0.422 nan 8.240 nan 0.000 0.443 43 M N 2.818 122.492 119.600 0.122 0.000 2.324 43 M HA 0.452 4.933 4.480 0.001 0.000 0.288 43 M C -1.195 175.185 176.300 0.133 0.000 1.097 43 M CA -0.930 54.452 55.300 0.136 0.000 0.928 43 M CB 2.555 35.244 32.600 0.148 0.000 1.648 43 M HN 0.254 nan 8.290 nan 0.000 0.460 44 V N 4.314 124.296 119.914 0.113 0.000 2.427 44 V HA 0.456 4.576 4.120 0.001 0.000 0.286 44 V C 0.021 176.154 176.094 0.065 0.000 1.034 44 V CA -0.574 61.775 62.300 0.082 0.000 0.893 44 V CB 1.712 33.570 31.823 0.059 0.000 0.982 44 V HN 0.694 nan 8.190 nan 0.000 0.452 45 I N 4.749 125.328 120.570 0.015 0.000 2.441 45 I HA 0.303 4.474 4.170 0.001 0.000 0.287 45 I C 0.219 176.267 176.117 -0.115 0.000 1.049 45 I CA -0.002 61.229 61.300 -0.114 0.000 1.381 45 I CB 0.629 38.471 38.000 -0.263 0.000 1.409 45 I HN 0.536 nan 8.210 nan 0.000 0.523 46 E N 6.653 126.772 120.200 -0.135 0.000 2.185 46 E HA 0.304 4.654 4.350 0.001 0.000 0.261 46 E C -1.026 175.502 176.600 -0.121 0.000 0.879 46 E CA -0.528 55.819 56.400 -0.090 0.000 0.756 46 E CB 1.756 31.431 29.700 -0.042 0.000 1.152 46 E HN 0.520 nan 8.360 nan 0.000 0.416 47 E N 3.060 123.208 120.200 -0.087 0.000 2.194 47 E HA 0.247 4.597 4.350 0.001 0.000 0.284 47 E C -0.094 176.483 176.600 -0.039 0.000 1.035 47 E CA -0.175 56.184 56.400 -0.069 0.000 0.836 47 E CB 0.939 30.637 29.700 -0.004 0.000 1.070 47 E HN 0.370 nan 8.360 nan 0.000 0.401 48 K N 1.514 121.876 120.400 -0.062 0.000 2.579 48 K HA 0.411 4.732 4.320 0.001 0.000 0.284 48 K C -1.100 175.409 176.600 -0.152 0.000 0.990 48 K CA -1.088 55.153 56.287 -0.077 0.000 0.880 48 K CB 1.391 33.852 32.500 -0.063 0.000 1.488 48 K HN 0.034 nan 8.250 nan 0.000 0.425 49 K N 1.765 122.047 120.400 -0.196 0.000 2.205 49 K HA 0.393 4.714 4.320 0.001 0.000 0.279 49 K C -0.191 176.290 176.600 -0.198 0.000 1.027 49 K CA -0.568 55.547 56.287 -0.287 0.000 0.932 49 K CB 0.618 32.942 32.500 -0.294 0.000 1.032 49 K HN 0.592 nan 8.250 nan 0.000 0.466 50 I N -1.133 119.303 120.570 -0.223 0.000 2.608 50 I HA 0.426 4.596 4.170 0.001 0.000 0.295 50 I C -0.652 175.334 176.117 -0.219 0.000 1.049 50 I CA -1.326 59.865 61.300 -0.181 0.000 1.063 50 I CB 1.927 39.834 38.000 -0.156 0.000 1.248 50 I HN 0.080 nan 8.210 nan 0.000 0.424 51 V N 6.035 125.848 119.914 -0.169 0.000 2.370 51 V HA 0.268 4.388 4.120 0.001 0.000 0.279 51 V C 1.001 176.988 176.094 -0.179 0.000 1.029 51 V CA -0.356 61.841 62.300 -0.172 0.000 0.870 51 V CB 1.327 33.083 31.823 -0.113 0.000 0.984 51 V HN 0.842 nan 8.190 nan 0.000 0.451 52 I N 0.588 121.003 120.570 -0.258 0.000 3.968 52 I HA 0.397 4.567 4.170 0.001 0.000 0.328 52 I C 0.215 176.243 176.117 -0.149 0.000 1.290 52 I CA 0.020 61.178 61.300 -0.236 0.000 1.163 52 I CB 0.455 38.204 38.000 -0.417 0.000 1.024 52 I HN 0.657 nan 8.210 nan 0.000 0.413 53 D N -0.168 120.159 120.400 -0.122 0.000 2.664 53 D HA 0.122 4.763 4.640 0.001 0.000 0.292 53 D C -0.153 176.135 176.300 -0.020 0.000 1.214 53 D CA -0.379 53.605 54.000 -0.028 0.000 0.932 53 D CB 0.531 41.369 40.800 0.062 0.000 1.420 53 D HN 0.054 nan 8.370 nan 0.000 0.471 54 D N -1.070 119.334 120.400 0.006 0.000 2.363 54 D HA 0.141 4.781 4.640 0.001 0.000 0.226 54 D C 1.096 177.407 176.300 0.017 0.000 1.020 54 D CA 0.320 54.323 54.000 0.005 0.000 0.892 54 D CB -0.283 40.522 40.800 0.008 0.000 0.900 54 D HN 0.431 nan 8.370 nan 0.000 0.531 55 A N -0.162 122.679 122.820 0.035 0.000 2.345 55 A HA 0.580 4.901 4.320 0.001 0.000 0.225 55 A C 1.832 179.439 177.584 0.039 0.000 1.243 55 A CA 0.161 52.232 52.037 0.057 0.000 0.875 55 A CB -0.506 18.568 19.000 0.123 0.000 0.929 55 A HN 0.497 nan 8.150 nan 0.000 0.502 56 G N -0.481 108.319 108.800 -0.000 0.000 2.147 56 G HA2 -0.236 3.724 3.960 0.001 0.000 0.244 56 G HA3 -0.236 3.724 3.960 0.001 0.000 0.244 56 G C 0.315 175.186 174.900 -0.049 0.000 1.005 56 G CA 0.394 45.479 45.100 -0.025 0.000 0.713 56 G HN 0.584 nan 8.290 nan 0.000 0.515 57 T N 1.238 115.745 114.554 -0.078 0.000 2.902 57 T HA 0.393 4.744 4.350 0.001 0.000 0.301 57 T C 0.463 175.020 174.700 -0.239 0.000 1.012 57 T CA 0.569 62.569 62.100 -0.166 0.000 1.151 57 T CB 1.006 69.656 68.868 -0.363 0.000 0.946 57 T HN 0.490 nan 8.240 nan 0.000 0.542 58 E N 1.533 121.620 120.200 -0.188 0.000 2.202 58 E HA 0.627 4.978 4.350 0.001 0.000 0.272 58 E C -0.922 175.531 176.600 -0.245 0.000 0.951 58 E CA -0.885 55.389 56.400 -0.209 0.000 0.813 58 E CB 1.896 31.520 29.700 -0.127 0.000 1.151 58 E HN 0.236 nan 8.360 nan 0.000 0.398 59 V N 2.217 121.931 119.914 -0.334 0.000 2.709 59 V HA 0.123 4.243 4.120 0.001 0.000 0.308 59 V C -0.722 175.212 176.094 -0.267 0.000 1.062 59 V CA -0.794 61.301 62.300 -0.340 0.000 0.901 59 V CB 1.924 33.297 31.823 -0.751 0.000 1.003 59 V HN 0.708 nan 8.190 nan 0.000 0.425 60 H N 3.644 122.633 119.070 -0.135 0.000 3.008 60 H HA 0.444 5.001 4.556 0.001 0.000 0.268 60 H C 0.415 175.642 175.328 -0.167 0.000 1.323 60 H CA 0.104 56.086 56.048 -0.110 0.000 1.401 60 H CB 1.112 30.841 29.762 -0.055 0.000 1.556 60 H HN 0.792 nan 8.280 nan 0.000 0.502 61 A N 4.173 126.919 122.820 -0.122 0.000 2.371 61 A HA 0.376 4.697 4.320 0.001 0.000 0.257 61 A C 0.423 177.920 177.584 -0.146 0.000 1.089 61 A CA -0.307 51.664 52.037 -0.110 0.000 0.794 61 A CB 0.404 19.354 19.000 -0.085 0.000 1.029 61 A HN 0.741 nan 8.150 nan 0.000 0.488 62 M N 2.411 121.894 119.600 -0.195 0.000 2.016 62 M HA 0.425 4.905 4.480 0.001 0.000 0.315 62 M C -0.217 175.896 176.300 -0.311 0.000 0.930 62 M CA 0.047 55.165 55.300 -0.304 0.000 0.899 62 M CB 1.446 33.814 32.600 -0.386 0.000 1.401 62 M HN 0.732 nan 8.290 nan 0.000 0.386 63 A N 2.711 125.378 122.820 -0.256 0.000 2.287 63 A HA 0.780 5.101 4.320 0.001 0.000 0.317 63 A C -0.834 176.668 177.584 -0.137 0.000 1.220 63 A CA -0.492 51.449 52.037 -0.160 0.000 0.835 63 A CB 0.429 19.403 19.000 -0.043 0.000 1.180 63 A HN 0.629 nan 8.150 nan 0.000 0.500 64 F N 2.126 122.086 119.950 0.016 0.000 2.538 64 F HA 0.135 4.662 4.527 0.001 0.000 0.371 64 F C 1.506 177.346 175.800 0.067 0.000 1.087 64 F CA 1.226 59.257 58.000 0.051 0.000 1.250 64 F CB 0.226 39.320 39.000 0.157 0.000 1.110 64 F HN 0.858 nan 8.300 nan 0.000 0.570 65 N N 1.892 120.740 118.700 0.246 0.000 2.713 65 N HA -0.241 4.499 4.740 0.001 0.000 0.251 65 N C 0.957 176.539 175.510 0.121 0.000 1.117 65 N CA 1.458 54.611 53.050 0.171 0.000 0.770 65 N CB -1.047 37.556 38.487 0.194 0.000 1.137 65 N HN 1.152 nan 8.380 nan 0.000 0.566 66 G N -2.713 106.138 108.800 0.085 0.000 2.159 66 G HA2 -0.277 3.684 3.960 0.001 0.000 0.256 66 G HA3 -0.277 3.684 3.960 0.001 0.000 0.256 66 G C 0.147 175.079 174.900 0.053 0.000 0.977 66 G CA 1.381 46.509 45.100 0.047 0.000 0.652 66 G HN 1.421 nan 8.290 nan 0.000 0.531 67 T N -3.034 111.572 114.554 0.087 0.000 2.916 67 T HA 0.740 5.090 4.350 0.001 0.000 0.292 67 T C -0.781 173.970 174.700 0.084 0.000 1.064 67 T CA -0.482 61.665 62.100 0.079 0.000 1.011 67 T CB 3.041 71.968 68.868 0.098 0.000 1.152 67 T HN 0.879 nan 8.240 nan 0.000 0.510 68 V N 3.604 123.552 119.914 0.056 0.000 2.409 68 V HA 0.503 4.624 4.120 0.001 0.000 0.290 68 V C -2.122 173.967 176.094 -0.009 0.000 1.017 68 V CA -1.771 60.558 62.300 0.048 0.000 0.841 68 V CB 1.604 33.475 31.823 0.081 0.000 1.003 68 V HN 0.863 nan 8.190 nan 0.000 0.426 69 P HA 0.254 nan 4.420 nan 0.000 0.277 69 P C 0.315 177.690 177.300 0.126 0.000 1.271 69 P CA -0.022 63.085 63.100 0.012 0.000 0.795 69 P CB 1.066 32.730 31.700 -0.059 0.000 1.101 70 G N 0.303 109.224 108.800 0.201 0.000 2.636 70 G HA2 0.305 4.265 3.960 0.001 0.000 0.246 70 G HA3 0.305 4.265 3.960 0.001 0.000 0.246 70 G C -2.251 172.838 174.900 0.314 0.000 1.216 70 G CA -0.994 44.300 45.100 0.323 0.000 0.854 70 G HN 0.431 nan 8.290 nan 0.000 0.572 71 P HA 0.105 nan 4.420 nan 0.000 0.272 71 P C -0.409 177.025 177.300 0.223 0.000 1.230 71 P CA -0.523 62.750 63.100 0.289 0.000 0.788 71 P CB 1.151 33.001 31.700 0.250 0.000 0.949 72 L N 2.658 123.949 121.223 0.114 0.000 2.319 72 L HA 0.277 4.617 4.340 0.001 0.000 0.280 72 L C 0.183 177.047 176.870 -0.011 0.000 1.099 72 L CA 0.180 54.944 54.840 -0.126 0.000 0.828 72 L CB -0.112 41.765 42.059 -0.304 0.000 1.150 72 L HN 0.294 nan 8.230 nan 0.000 0.442 73 M N 5.281 124.835 119.600 -0.077 0.000 2.268 73 M HA 0.460 4.940 4.480 0.001 0.000 0.344 73 M C -1.048 175.229 176.300 -0.039 0.000 1.106 73 M CA -0.701 54.492 55.300 -0.177 0.000 1.010 73 M CB 1.774 33.896 32.600 -0.797 0.000 1.649 73 M HN 0.270 nan 8.290 nan 0.000 0.443 74 V N 4.590 124.656 119.914 0.254 0.000 2.409 74 V HA 0.708 4.828 4.120 0.001 0.000 0.291 74 V C -0.142 176.097 176.094 0.241 0.000 1.020 74 V CA -0.694 61.633 62.300 0.045 0.000 0.848 74 V CB 1.495 33.097 31.823 -0.368 0.000 0.990 74 V HN 0.769 nan 8.190 nan 0.000 0.430 75 V N 1.927 121.884 119.914 0.073 0.000 3.105 75 V HA 0.750 4.870 4.120 0.001 0.000 0.311 75 V C -1.037 175.004 176.094 -0.089 0.000 1.287 75 V CA -0.883 61.478 62.300 0.102 0.000 1.066 75 V CB 2.272 34.147 31.823 0.086 0.000 1.105 75 V HN 0.807 nan 8.190 nan 0.000 0.462 76 H N -0.468 118.634 119.070 0.053 0.000 2.670 76 H HA 0.568 5.125 4.556 0.001 0.000 0.361 76 H C -0.274 175.061 175.328 0.011 0.000 1.169 76 H CA -0.311 55.764 56.048 0.045 0.000 1.198 76 H CB 1.361 31.146 29.762 0.038 0.000 1.700 76 H HN 0.903 nan 8.280 nan 0.000 0.542 77 Q N 1.185 121.067 119.800 0.135 0.000 2.283 77 Q HA -0.093 4.247 4.340 0.001 0.000 0.301 77 Q C -0.403 175.600 176.000 0.005 0.000 1.063 77 Q CA 0.627 56.468 55.803 0.063 0.000 0.952 77 Q CB 0.138 28.925 28.738 0.081 0.000 1.166 77 Q HN 0.709 nan 8.270 nan 0.000 0.381 78 D N 1.719 122.069 120.400 -0.084 0.000 3.006 78 D HA -0.164 4.476 4.640 0.001 0.000 0.205 78 D C -0.912 175.226 176.300 -0.270 0.000 1.075 78 D CA 1.124 55.015 54.000 -0.182 0.000 1.000 78 D CB -0.542 40.200 40.800 -0.097 0.000 1.097 78 D HN 0.592 nan 8.370 nan 0.000 0.426 79 D N -0.983 119.301 120.400 -0.194 0.000 2.423 79 D HA 0.347 4.988 4.640 0.001 0.000 0.255 79 D C 0.297 176.379 176.300 -0.364 0.000 1.174 79 D CA 0.025 53.944 54.000 -0.135 0.000 1.008 79 D CB 0.386 41.179 40.800 -0.012 0.000 1.101 79 D HN -0.013 nan 8.370 nan 0.000 0.516 80 Y N 0.006 120.213 120.300 -0.155 0.000 2.409 80 Y HA 0.419 4.970 4.550 0.000 0.000 0.339 80 Y C 0.062 175.764 175.900 -0.331 0.000 1.033 80 Y CA -0.812 57.130 58.100 -0.265 0.000 1.094 80 Y CB 1.441 39.790 38.460 -0.184 0.000 1.210 80 Y HN 0.082 nan 8.280 nan 0.000 0.456 81 L N 3.457 124.377 121.223 -0.505 0.000 2.280 81 L HA 0.488 4.828 4.340 0.001 0.000 0.287 81 L C -0.702 175.959 176.870 -0.348 0.000 1.023 81 L CA -0.438 54.128 54.840 -0.457 0.000 0.819 81 L CB 0.979 42.520 42.059 -0.864 0.000 1.212 81 L HN 0.724 nan 8.230 nan 0.000 0.420 82 E N 5.760 125.905 120.200 -0.092 0.000 2.102 82 E HA 0.296 4.647 4.350 0.001 0.000 0.263 82 E C -1.517 175.118 176.600 0.058 0.000 0.894 82 E CA -0.522 55.856 56.400 -0.037 0.000 0.746 82 E CB 1.296 30.972 29.700 -0.040 0.000 1.129 82 E HN 0.573 nan 8.360 nan 0.000 0.416 83 L N 4.390 125.660 121.223 0.077 0.000 2.282 83 L HA 0.436 4.777 4.340 0.001 0.000 0.288 83 L C -0.743 176.196 176.870 0.115 0.000 1.033 83 L CA -0.302 54.624 54.840 0.143 0.000 0.807 83 L CB 1.702 43.881 42.059 0.199 0.000 1.209 83 L HN 0.549 nan 8.230 nan 0.000 0.423 84 T N 5.972 120.589 114.554 0.105 0.000 2.753 84 T HA 0.354 4.704 4.350 0.001 0.000 0.297 84 T C -0.355 174.405 174.700 0.099 0.000 0.981 84 T CA -0.238 61.913 62.100 0.084 0.000 0.956 84 T CB 0.923 69.828 68.868 0.062 0.000 0.936 84 T HN 0.321 nan 8.240 nan 0.000 0.463 85 L N 5.857 127.143 121.223 0.105 0.000 2.296 85 L HA 0.662 5.002 4.340 0.001 0.000 0.286 85 L C -1.037 175.898 176.870 0.107 0.000 1.023 85 L CA -0.491 54.422 54.840 0.122 0.000 0.812 85 L CB 0.727 42.873 42.059 0.145 0.000 1.223 85 L HN 0.588 nan 8.230 nan 0.000 0.421 86 I N 4.522 125.154 120.570 0.103 0.000 2.406 86 I HA 0.380 4.550 4.170 0.001 0.000 0.290 86 I C -0.556 175.608 176.117 0.078 0.000 0.999 86 I CA -0.624 60.726 61.300 0.082 0.000 1.124 86 I CB 1.760 39.801 38.000 0.067 0.000 1.289 86 I HN 0.543 nan 8.210 nan 0.000 0.441 87 N N 8.148 126.897 118.700 0.080 0.000 2.621 87 N HA 0.415 5.155 4.740 0.001 0.000 0.237 87 N C -2.729 172.824 175.510 0.072 0.000 0.997 87 N CA -2.178 50.925 53.050 0.088 0.000 0.918 87 N CB 1.165 39.734 38.487 0.137 0.000 1.122 87 N HN 0.136 nan 8.380 nan 0.000 0.510 88 P HA 0.000 nan 4.420 nan 0.000 0.266 88 P C 0.520 177.849 177.300 0.048 0.000 1.193 88 P CA 0.140 63.267 63.100 0.045 0.000 0.770 88 P CB 0.489 32.210 31.700 0.034 0.000 0.836 89 E N 0.442 120.666 120.200 0.040 0.000 2.409 89 E HA -0.144 4.207 4.350 0.001 0.000 0.198 89 E C 0.761 177.384 176.600 0.037 0.000 1.024 89 E CA 1.282 57.704 56.400 0.038 0.000 0.861 89 E CB -0.857 28.862 29.700 0.031 0.000 0.788 89 E HN 0.470 nan 8.360 nan 0.000 0.521 90 T N -1.516 113.059 114.554 0.036 0.000 3.085 90 T HA 0.006 4.356 4.350 0.001 0.000 0.263 90 T C 0.789 175.515 174.700 0.042 0.000 1.127 90 T CA -0.077 62.044 62.100 0.034 0.000 1.103 90 T CB -0.183 68.702 68.868 0.028 0.000 0.921 90 T HN -0.030 nan 8.240 nan 0.000 0.510 91 N N 2.094 120.826 118.700 0.054 0.000 2.445 91 N HA 0.275 5.016 4.740 0.001 0.000 0.264 91 N C 1.315 176.868 175.510 0.073 0.000 1.227 91 N CA 0.401 53.496 53.050 0.075 0.000 0.963 91 N CB 1.427 39.984 38.487 0.116 0.000 1.188 91 N HN 0.455 nan 8.380 nan 0.000 0.491 92 T N -2.852 111.748 114.554 0.077 0.000 2.985 92 T HA 0.365 4.716 4.350 0.001 0.000 0.254 92 T C 0.568 175.284 174.700 0.026 0.000 1.021 92 T CA 0.078 62.208 62.100 0.051 0.000 0.957 92 T CB -0.034 68.865 68.868 0.050 0.000 1.047 92 T HN 0.247 nan 8.240 nan 0.000 0.511 93 L N 1.061 122.283 121.223 -0.001 0.000 2.309 93 L HA 0.656 4.996 4.340 0.001 0.000 0.261 93 L C -0.032 176.671 176.870 -0.279 0.000 1.021 93 L CA -1.481 53.279 54.840 -0.132 0.000 0.823 93 L CB 1.954 43.892 42.059 -0.202 0.000 1.366 93 L HN 0.080 nan 8.230 nan 0.000 0.423 94 M N 1.443 120.903 119.600 -0.234 0.000 2.250 94 M HA 0.350 4.830 4.480 0.001 0.000 0.344 94 M C -1.129 174.956 176.300 -0.359 0.000 1.150 94 M CA 0.436 55.631 55.300 -0.174 0.000 1.147 94 M CB 0.408 32.960 32.600 -0.080 0.000 1.498 94 M HN 0.563 nan 8.290 nan 0.000 0.461 95 H N 2.268 121.374 119.070 0.058 0.000 2.977 95 H HA 0.590 5.147 4.556 0.001 0.000 0.350 95 H C -0.985 174.372 175.328 0.048 0.000 1.238 95 H CA -0.625 55.453 56.048 0.051 0.000 1.124 95 H CB 1.954 31.743 29.762 0.046 0.000 1.866 95 H HN 0.827 nan 8.280 nan 0.000 0.550 96 N N 0.330 119.158 118.700 0.213 0.000 3.449 96 N HA 0.360 5.100 4.740 0.001 0.000 0.312 96 N C -1.571 174.066 175.510 0.212 0.000 1.557 96 N CA -0.662 52.487 53.050 0.166 0.000 0.864 96 N CB 1.856 40.395 38.487 0.086 0.000 1.799 96 N HN 0.624 nan 8.380 nan 0.000 0.554 97 I N -0.542 120.088 120.570 0.100 0.000 2.644 97 I HA 0.355 4.525 4.170 0.001 0.000 0.291 97 I C -1.907 174.114 176.117 -0.161 0.000 1.180 97 I CA -0.460 60.816 61.300 -0.041 0.000 1.040 97 I CB 1.879 39.742 38.000 -0.229 0.000 1.255 97 I HN 0.601 nan 8.210 nan 0.000 0.422 98 D N 7.265 127.479 120.400 -0.310 0.000 2.440 98 D HA 0.322 4.962 4.640 0.001 0.000 0.239 98 D C -1.546 174.539 176.300 -0.358 0.000 1.084 98 D CA -0.079 53.750 54.000 -0.285 0.000 0.843 98 D CB 0.877 41.446 40.800 -0.386 0.000 1.097 98 D HN 0.214 nan 8.370 nan 0.000 0.531 99 F N 2.905 122.725 119.950 -0.218 0.000 2.391 99 F HA 0.248 4.776 4.527 0.001 0.000 0.359 99 F C 1.888 177.589 175.800 -0.164 0.000 1.122 99 F CA -0.489 57.362 58.000 -0.247 0.000 1.120 99 F CB 1.117 39.777 39.000 -0.567 0.000 1.142 99 F HN 0.508 nan 8.300 nan 0.000 0.483 100 H N 1.988 121.062 119.070 0.008 0.000 2.545 100 H HA -0.074 4.483 4.556 0.001 0.000 0.282 100 H C 1.815 177.047 175.328 -0.160 0.000 1.020 100 H CA 0.530 56.600 56.048 0.036 0.000 1.243 100 H CB 0.483 30.380 29.762 0.225 0.000 1.377 100 H HN 0.749 nan 8.280 nan 0.000 0.581 101 A N 0.965 123.575 122.820 -0.350 0.000 2.123 101 A HA 0.302 4.622 4.320 0.001 0.000 0.214 101 A C 1.389 178.545 177.584 -0.715 0.000 1.152 101 A CA 0.434 51.817 52.037 -1.090 0.000 0.728 101 A CB 0.049 18.530 19.000 -0.866 0.000 0.814 101 A HN 0.302 nan 8.150 nan 0.000 0.464 102 A N -0.693 121.675 122.820 -0.753 0.000 2.264 102 A HA 0.610 4.930 4.320 0.001 0.000 0.304 102 A C -0.026 177.357 177.584 -0.335 0.000 1.100 102 A CA -0.126 51.432 52.037 -0.799 0.000 0.839 102 A CB 0.378 18.612 19.000 -1.277 0.000 1.121 102 A HN 0.156 nan 8.150 nan 0.000 0.496 103 T N 0.623 115.057 114.554 -0.199 0.000 2.815 103 T HA 0.673 5.023 4.350 0.001 0.000 0.289 103 T C 0.017 174.683 174.700 -0.056 0.000 1.000 103 T CA 0.529 62.573 62.100 -0.094 0.000 0.958 103 T CB 0.873 69.714 68.868 -0.046 0.000 0.944 103 T HN 2.151 nan 8.240 nan 0.000 0.442 104 G N 1.945 110.717 108.800 -0.046 0.000 2.539 104 G HA2 0.431 4.391 3.960 0.001 0.000 0.686 104 G HA3 0.431 4.391 3.960 0.001 0.000 0.686 104 G C 0.103 174.993 174.900 -0.017 0.000 1.258 104 G CA -0.344 44.744 45.100 -0.020 0.000 0.846 104 G HN 1.716 nan 8.290 nan 0.000 0.647 105 A N -0.018 122.801 122.820 -0.002 0.000 2.415 105 A HA 0.103 4.423 4.320 0.001 0.000 0.292 105 A C 1.475 179.060 177.584 0.002 0.000 1.452 105 A CA 1.676 53.717 52.037 0.006 0.000 0.750 105 A CB -1.802 17.208 19.000 0.017 0.000 1.099 105 A HN 2.527 nan 8.150 nan 0.000 0.391 106 L N -3.161 118.061 121.223 -0.003 0.000 3.678 106 L HA -0.279 4.061 4.340 0.001 0.000 0.425 106 L C 1.609 178.470 176.870 -0.015 0.000 1.240 106 L CA 0.836 55.675 54.840 -0.002 0.000 0.876 106 L CB -1.988 40.078 42.059 0.012 0.000 1.766 106 L HN 2.362 nan 8.230 nan 0.000 0.917 107 G N -1.590 107.189 108.800 -0.036 0.000 2.155 107 G HA2 0.011 3.971 3.960 0.001 0.000 0.257 107 G HA3 0.011 3.971 3.960 0.001 0.000 0.257 107 G C 1.142 176.022 174.900 -0.033 0.000 0.983 107 G CA 0.721 45.784 45.100 -0.062 0.000 0.676 107 G HN 1.868 nan 8.290 nan 0.000 0.528 108 G N -1.913 106.885 108.800 -0.003 0.000 2.218 108 G HA2 0.112 4.072 3.960 0.001 0.000 0.216 108 G HA3 0.112 4.072 3.960 0.001 0.000 0.216 108 G C 1.950 176.879 174.900 0.049 0.000 0.994 108 G CA 1.054 46.185 45.100 0.053 0.000 0.637 108 G HN 1.845 nan 8.290 nan 0.000 0.505 109 G N 0.844 109.654 108.800 0.016 0.000 2.422 109 G HA2 0.192 4.153 3.960 0.001 0.000 0.218 109 G HA3 0.192 4.153 3.960 0.001 0.000 0.218 109 G C 1.733 176.650 174.900 0.028 0.000 1.146 109 G CA 1.795 46.905 45.100 0.016 0.000 0.769 109 G HN 1.490 nan 8.290 nan 0.000 0.547 110 G N 0.115 108.930 108.800 0.025 0.000 2.598 110 G HA2 0.083 4.043 3.960 0.001 0.000 0.215 110 G HA3 0.083 4.043 3.960 0.001 0.000 0.215 110 G C 1.410 176.329 174.900 0.031 0.000 1.131 110 G CA 0.266 45.381 45.100 0.025 0.000 0.785 110 G HN 0.447 nan 8.290 nan 0.000 0.539 111 L N 0.572 121.820 121.223 0.041 0.000 2.766 111 L HA 0.203 4.543 4.340 0.001 0.000 0.242 111 L C 1.645 178.551 176.870 0.059 0.000 1.136 111 L CA 0.720 55.588 54.840 0.047 0.000 0.933 111 L CB 0.638 42.728 42.059 0.052 0.000 1.241 111 L HN 0.233 nan 8.230 nan 0.000 0.522 112 T N -5.007 109.586 114.554 0.065 0.000 3.288 112 T HA 0.214 4.564 4.350 0.001 0.000 0.293 112 T C 0.324 175.071 174.700 0.078 0.000 1.008 112 T CA -0.414 61.734 62.100 0.080 0.000 0.929 112 T CB -0.041 68.888 68.868 0.102 0.000 1.152 112 T HN 0.050 nan 8.240 nan 0.000 0.517 113 E N 2.561 122.796 120.200 0.058 0.000 2.220 113 E HA 0.332 4.683 4.350 0.001 0.000 0.272 113 E C -0.022 176.610 176.600 0.053 0.000 1.099 113 E CA -0.185 56.245 56.400 0.049 0.000 0.907 113 E CB 0.325 30.041 29.700 0.027 0.000 1.022 113 E HN 0.697 nan 8.360 nan 0.000 0.428 114 I N 0.623 121.236 120.570 0.071 0.000 2.465 114 I HA 0.411 4.581 4.170 0.001 0.000 0.291 114 I C -0.353 175.804 176.117 0.067 0.000 1.014 114 I CA -1.019 60.324 61.300 0.071 0.000 1.093 114 I CB 1.650 39.704 38.000 0.090 0.000 1.267 114 I HN 0.191 nan 8.210 nan 0.000 0.431 115 N N 5.559 124.288 118.700 0.047 0.000 2.408 115 N HA 0.375 5.116 4.740 0.001 0.000 0.260 115 N C -2.612 172.932 175.510 0.057 0.000 1.242 115 N CA -1.281 51.791 53.050 0.037 0.000 0.959 115 N CB 0.529 39.030 38.487 0.023 0.000 1.201 115 N HN 0.443 nan 8.380 nan 0.000 0.511 116 P HA 0.048 nan 4.420 nan 0.000 0.263 116 P C 0.425 177.755 177.300 0.050 0.000 1.195 116 P CA 0.864 64.003 63.100 0.065 0.000 0.762 116 P CB 0.471 32.205 31.700 0.056 0.000 0.799 117 G N 1.807 110.638 108.800 0.051 0.000 2.179 117 G HA2 -0.170 3.791 3.960 0.001 0.000 0.220 117 G HA3 -0.170 3.791 3.960 0.001 0.000 0.220 117 G C -0.083 174.842 174.900 0.041 0.000 0.990 117 G CA -0.384 44.740 45.100 0.041 0.000 0.646 117 G HN 0.528 nan 8.290 nan 0.000 0.517 118 E N 0.022 120.252 120.200 0.050 0.000 2.281 118 E HA 0.664 5.014 4.350 0.001 0.000 0.262 118 E C -0.065 176.570 176.600 0.058 0.000 0.933 118 E CA -0.827 55.602 56.400 0.049 0.000 0.809 118 E CB 1.722 31.450 29.700 0.048 0.000 1.242 118 E HN 0.474 nan 8.360 nan 0.000 0.418 119 K N -0.451 119.981 120.400 0.054 0.000 2.495 119 K HA 0.721 5.042 4.320 0.001 0.000 0.268 119 K C -1.069 175.567 176.600 0.060 0.000 1.008 119 K CA -0.743 55.581 56.287 0.061 0.000 0.882 119 K CB 2.452 34.984 32.500 0.054 0.000 1.443 119 K HN 0.417 nan 8.250 nan 0.000 0.447 120 T N 0.350 114.945 114.554 0.068 0.000 2.853 120 T HA 0.539 4.889 4.350 0.001 0.000 0.311 120 T C -1.743 172.999 174.700 0.070 0.000 1.307 120 T CA -0.829 61.310 62.100 0.065 0.000 1.019 120 T CB 1.031 69.943 68.868 0.073 0.000 1.264 120 T HN 0.578 nan 8.240 nan 0.000 0.497 121 I N 3.646 124.252 120.570 0.061 0.000 2.439 121 I HA 0.500 4.671 4.170 0.001 0.000 0.285 121 I C -1.150 175.006 176.117 0.066 0.000 1.021 121 I CA -0.916 60.420 61.300 0.060 0.000 1.091 121 I CB 1.787 39.809 38.000 0.037 0.000 1.242 121 I HN 0.407 nan 8.210 nan 0.000 0.439 122 L N 7.441 128.718 121.223 0.090 0.000 2.329 122 L HA 0.623 4.963 4.340 0.001 0.000 0.279 122 L C -0.594 176.325 176.870 0.081 0.000 1.014 122 L CA -0.164 54.741 54.840 0.107 0.000 0.814 122 L CB 1.512 43.675 42.059 0.173 0.000 1.257 122 L HN 0.599 nan 8.230 nan 0.000 0.424 123 R N 4.630 125.175 120.500 0.076 0.000 2.561 123 R HA 0.653 4.994 4.340 0.001 0.000 0.297 123 R C -1.888 174.483 176.300 0.119 0.000 0.969 123 R CA -0.560 55.557 56.100 0.028 0.000 0.879 123 R CB 1.335 31.638 30.300 0.004 0.000 1.178 123 R HN 0.673 nan 8.270 nan 0.000 0.445 124 F N 0.707 120.630 119.950 -0.044 0.000 2.613 124 F HA 0.502 5.029 4.527 0.000 0.000 0.310 124 F C -1.354 174.401 175.800 -0.074 0.000 1.085 124 F CA -1.232 56.732 58.000 -0.060 0.000 0.945 124 F CB 1.346 40.246 39.000 -0.167 0.000 1.298 124 F HN 0.291 nan 8.300 nan 0.000 0.455 125 K N 2.265 122.691 120.400 0.042 0.000 2.276 125 K HA 0.664 4.984 4.320 0.001 0.000 0.285 125 K C -0.260 176.272 176.600 -0.112 0.000 1.062 125 K CA -0.502 55.596 56.287 -0.315 0.000 0.918 125 K CB 1.201 33.512 32.500 -0.314 0.000 1.055 125 K HN 0.929 nan 8.250 nan 0.000 0.477 126 A N 4.017 126.675 122.820 -0.269 0.000 3.037 126 A HA 0.041 4.362 4.320 0.001 0.000 0.272 126 A C 1.142 178.680 177.584 -0.077 0.000 1.723 126 A CA -0.175 51.812 52.037 -0.084 0.000 1.413 126 A CB -0.806 18.108 19.000 -0.142 0.000 1.112 126 A HN 0.933 nan 8.150 nan 0.000 0.606 127 T N -1.465 113.057 114.554 -0.053 0.000 3.035 127 T HA 0.023 4.374 4.350 0.001 0.000 0.268 127 T C 0.669 175.378 174.700 0.015 0.000 1.109 127 T CA 1.012 63.091 62.100 -0.035 0.000 1.119 127 T CB -0.204 68.648 68.868 -0.026 0.000 0.900 127 T HN 0.513 nan 8.240 nan 0.000 0.503 128 K N 2.607 123.029 120.400 0.036 0.000 2.323 128 K HA 0.438 4.758 4.320 0.001 0.000 0.259 128 K C -2.977 173.779 176.600 0.259 0.000 0.947 128 K CA -2.523 53.853 56.287 0.148 0.000 0.819 128 K CB 2.134 34.768 32.500 0.224 0.000 1.109 128 K HN 0.102 nan 8.250 nan 0.000 0.429 129 P HA 0.270 nan 4.420 nan 0.000 0.280 129 P C -0.201 177.141 177.300 0.069 0.000 1.244 129 P CA 0.052 63.307 63.100 0.259 0.000 0.784 129 P CB 1.503 33.365 31.700 0.269 0.000 0.913 130 G N 1.203 109.920 108.800 -0.138 0.000 2.369 130 G HA2 0.287 4.248 3.960 0.001 0.000 0.293 130 G HA3 0.287 4.248 3.960 0.001 0.000 0.293 130 G C -1.161 173.361 174.900 -0.630 0.000 1.301 130 G CA -0.341 44.065 45.100 -1.157 0.000 0.913 130 G HN 0.497 nan 8.290 nan 0.000 0.540 131 V N -2.045 117.407 119.914 -0.771 0.000 2.472 131 V HA 0.924 5.045 4.120 0.001 0.000 0.290 131 V C -0.502 175.355 176.094 -0.395 0.000 1.037 131 V CA -0.950 61.161 62.300 -0.315 0.000 0.908 131 V CB 0.917 32.609 31.823 -0.217 0.000 0.985 131 V HN 0.789 nan 8.190 nan 0.000 0.454 132 F N 1.633 121.539 119.950 -0.073 0.000 2.588 132 F HA 0.669 5.196 4.527 0.001 0.000 0.310 132 F C 0.109 175.887 175.800 -0.037 0.000 1.082 132 F CA -1.055 56.945 58.000 -0.001 0.000 0.929 132 F CB 2.269 41.311 39.000 0.070 0.000 1.254 132 F HN 0.406 nan 8.300 nan 0.000 0.455 133 V N 2.328 122.303 119.914 0.102 0.000 2.881 133 V HA 0.165 4.285 4.120 0.001 0.000 0.303 133 V C -0.858 175.095 176.094 -0.234 0.000 1.070 133 V CA -0.223 61.981 62.300 -0.160 0.000 1.074 133 V CB 0.983 32.638 31.823 -0.279 0.000 1.012 133 V HN 0.638 nan 8.190 nan 0.000 0.482 134 Y N 2.391 122.522 120.300 -0.281 0.000 2.492 134 Y HA 0.860 5.411 4.550 0.001 0.000 0.346 134 Y C -0.682 175.045 175.900 -0.287 0.000 0.997 134 Y CA -1.561 56.259 58.100 -0.465 0.000 1.025 134 Y CB 1.305 39.312 38.460 -0.754 0.000 1.263 134 Y HN 0.870 nan 8.280 nan 0.000 0.454 135 H N 0.378 119.425 119.070 -0.039 0.000 3.003 135 H HA 0.527 5.084 4.556 0.001 0.000 0.327 135 H C -1.496 173.979 175.328 0.244 0.000 1.353 135 H CA -1.485 54.652 56.048 0.148 0.000 1.142 135 H CB 0.816 30.603 29.762 0.041 0.000 1.864 135 H HN 1.126 nan 8.280 nan 0.000 0.529 136 C N 1.692 121.309 119.300 0.528 0.000 2.604 136 C HA 0.814 5.274 4.460 0.001 0.000 0.396 136 C C 0.630 175.825 174.990 0.340 0.000 1.282 136 C CA 0.648 59.888 59.018 0.369 0.000 2.292 136 C CB -0.752 27.172 27.740 0.306 0.000 2.633 136 C HN 1.053 nan 8.230 nan 0.000 0.620 137 A N 5.762 128.677 122.820 0.158 0.000 3.277 137 A HA 0.508 4.828 4.320 0.001 0.000 0.281 137 A C -2.965 174.629 177.584 0.016 0.000 1.179 137 A CA -0.635 51.488 52.037 0.143 0.000 0.879 137 A CB 0.156 19.280 19.000 0.207 0.000 1.374 137 A HN 0.708 nan 8.150 nan 0.000 0.590 138 P HA 0.367 nan 4.420 nan 0.000 0.276 138 P C -2.683 174.587 177.300 -0.050 0.000 1.243 138 P CA -1.063 61.955 63.100 -0.136 0.000 0.768 138 P CB 0.237 31.731 31.700 -0.343 0.000 0.856 139 P HA -0.008 nan 4.420 nan 0.000 0.260 139 P C 1.146 178.452 177.300 0.010 0.000 1.172 139 P CA 1.592 64.697 63.100 0.008 0.000 0.760 139 P CB -0.010 31.693 31.700 0.005 0.000 0.773 140 G N 3.102 111.921 108.800 0.032 0.000 2.241 140 G HA2 -0.288 3.672 3.960 0.001 0.000 0.244 140 G HA3 -0.288 3.672 3.960 0.001 0.000 0.244 140 G C 0.436 175.385 174.900 0.082 0.000 0.998 140 G CA 0.155 45.278 45.100 0.039 0.000 0.621 140 G HN 0.523 nan 8.290 nan 0.000 0.519 141 M N 0.999 120.665 119.600 0.109 0.000 3.470 141 M HA 0.289 4.769 4.480 0.001 0.000 0.454 141 M C 1.562 178.020 176.300 0.263 0.000 1.631 141 M CA -0.221 55.234 55.300 0.258 0.000 0.732 141 M CB 1.265 34.070 32.600 0.342 0.000 1.454 141 M HN 0.029 nan 8.290 nan 0.000 0.521 142 V N 1.850 121.865 119.914 0.167 0.000 2.223 142 V HA -0.148 3.973 4.120 0.001 0.000 0.244 142 V C -0.374 175.837 176.094 0.194 0.000 1.045 142 V CA 2.075 64.467 62.300 0.153 0.000 1.000 142 V CB -1.606 30.293 31.823 0.126 0.000 0.635 142 V HN 0.379 nan 8.190 nan 0.000 0.445 143 P HA -0.211 nan 4.420 nan 0.000 0.218 143 P C 1.486 178.933 177.300 0.246 0.000 1.149 143 P CA 1.769 64.953 63.100 0.139 0.000 0.817 143 P CB -0.188 31.552 31.700 0.067 0.000 0.785 144 W N 1.421 122.804 121.300 0.138 0.000 2.338 144 W HA -0.174 4.486 4.660 0.000 0.000 0.304 144 W C 2.483 179.136 176.519 0.224 0.000 1.212 144 W CA 1.657 59.108 57.345 0.177 0.000 1.264 144 W CB -1.316 28.326 29.460 0.304 0.000 1.142 144 W HN 0.103 nan 8.180 nan 0.000 0.512 145 H N -1.478 117.628 119.070 0.060 0.000 2.389 145 H HA -0.126 4.430 4.556 0.001 0.000 0.299 145 H C 2.182 177.489 175.328 -0.036 0.000 1.081 145 H CA 1.807 57.791 56.048 -0.108 0.000 1.345 145 H CB -0.337 29.436 29.762 0.019 0.000 1.393 145 H HN -0.005 nan 8.280 nan 0.000 0.520 146 V N 1.328 121.343 119.914 0.167 0.000 2.343 146 V HA -0.193 3.927 4.120 0.001 0.000 0.247 146 V C 2.598 178.727 176.094 0.057 0.000 1.051 146 V CA 1.703 64.053 62.300 0.083 0.000 1.036 146 V CB -0.442 31.372 31.823 -0.016 0.000 0.654 146 V HN 0.384 nan 8.190 nan 0.000 0.451 147 V N -3.028 116.945 119.914 0.098 0.000 3.630 147 V HA 0.152 4.273 4.120 0.001 0.000 0.273 147 V C 1.476 177.710 176.094 0.233 0.000 1.248 147 V CA 1.260 63.661 62.300 0.167 0.000 1.170 147 V CB -0.090 31.912 31.823 0.298 0.000 0.899 147 V HN 0.386 nan 8.190 nan 0.000 0.457 148 S N 0.742 116.494 115.700 0.087 0.000 2.572 148 S HA 0.508 4.978 4.470 0.001 0.000 0.228 148 S C 1.545 176.211 174.600 0.109 0.000 0.963 148 S CA 0.578 58.806 58.200 0.045 0.000 0.939 148 S CB 0.355 63.357 63.200 -0.329 0.000 0.804 148 S HN 1.297 nan 8.310 nan 0.000 0.480 149 G N 1.692 110.560 108.800 0.113 0.000 2.141 149 G HA2 -0.258 3.702 3.960 0.001 0.000 0.231 149 G HA3 -0.258 3.702 3.960 0.001 0.000 0.231 149 G C 0.195 175.113 174.900 0.030 0.000 0.984 149 G CA 0.083 45.224 45.100 0.068 0.000 0.660 149 G HN 0.486 nan 8.290 nan 0.000 0.525 150 M N 1.625 121.231 119.600 0.010 0.000 3.422 150 M HA 0.411 4.891 4.480 0.001 0.000 0.248 150 M C 0.305 176.795 176.300 0.316 0.000 1.433 150 M CA 0.149 55.453 55.300 0.007 0.000 1.592 150 M CB -0.604 31.910 32.600 -0.145 0.000 1.078 150 M HN 0.582 nan 8.290 nan 0.000 0.578 151 N N 0.060 118.939 118.700 0.298 0.000 2.710 151 N HA 0.882 5.623 4.740 0.001 0.000 0.257 151 N C -0.797 174.625 175.510 -0.147 0.000 1.327 151 N CA -0.859 52.267 53.050 0.127 0.000 0.861 151 N CB 1.382 39.889 38.487 0.034 0.000 1.532 151 N HN 0.193 nan 8.380 nan 0.000 0.499 152 G N -0.876 107.475 108.800 -0.750 0.000 2.677 152 G HA2 0.901 4.861 3.960 0.001 0.000 0.283 152 G HA3 0.901 4.861 3.960 0.001 0.000 0.283 152 G C -1.782 172.549 174.900 -0.947 0.000 1.221 152 G CA -0.241 44.369 45.100 -0.816 0.000 0.851 152 G HN 1.122 nan 8.290 nan 0.000 0.504 153 A N -1.097 121.243 122.820 -0.799 0.000 2.599 153 A HA 0.843 5.163 4.320 0.001 0.000 0.290 153 A C -1.215 176.303 177.584 -0.110 0.000 1.101 153 A CA -0.035 51.766 52.037 -0.393 0.000 0.674 153 A CB 1.111 19.874 19.000 -0.396 0.000 1.277 153 A HN 2.033 nan 8.150 nan 0.000 0.419 154 I N -2.161 118.432 120.570 0.039 0.000 2.969 154 I HA 0.851 5.022 4.170 0.001 0.000 0.307 154 I C -0.873 175.263 176.117 0.032 0.000 1.149 154 I CA -1.087 60.243 61.300 0.052 0.000 1.008 154 I CB 2.317 40.421 38.000 0.173 0.000 1.232 154 I HN 0.814 nan 8.210 nan 0.000 0.435 155 M N 4.685 124.276 119.600 -0.015 0.000 2.190 155 M HA 0.579 5.060 4.480 0.001 0.000 0.312 155 M C -1.914 174.416 176.300 0.051 0.000 0.990 155 M CA -0.678 54.632 55.300 0.016 0.000 0.927 155 M CB 1.861 34.422 32.600 -0.063 0.000 1.571 155 M HN 0.536 nan 8.290 nan 0.000 0.427 156 V N 6.826 126.832 119.914 0.154 0.000 2.294 156 V HA 0.337 4.457 4.120 0.001 0.000 0.272 156 V C -0.058 176.141 176.094 0.175 0.000 1.027 156 V CA -0.567 61.807 62.300 0.125 0.000 0.823 156 V CB 0.706 32.638 31.823 0.181 0.000 1.030 156 V HN 0.829 nan 8.190 nan 0.000 0.457 157 L N 7.111 128.319 121.223 -0.025 0.000 2.397 157 L HA 0.355 4.695 4.340 0.001 0.000 0.271 157 L C -2.103 174.796 176.870 0.048 0.000 1.148 157 L CA -1.570 53.233 54.840 -0.062 0.000 0.825 157 L CB 1.046 42.900 42.059 -0.341 0.000 1.117 157 L HN 0.359 nan 8.230 nan 0.000 0.456 158 P HA 0.064 nan 4.420 nan 0.000 0.269 158 P C 0.018 177.435 177.300 0.195 0.000 1.215 158 P CA -0.374 62.791 63.100 0.109 0.000 0.780 158 P CB 0.488 32.219 31.700 0.052 0.000 0.898 159 R N 2.592 123.194 120.500 0.169 0.000 2.127 159 R HA -0.153 4.187 4.340 0.001 0.000 0.238 159 R C 1.324 177.683 176.300 0.099 0.000 1.134 159 R CA 1.440 57.625 56.100 0.142 0.000 0.975 159 R CB -0.786 29.541 30.300 0.045 0.000 0.865 159 R HN 0.633 nan 8.270 nan 0.000 0.447 160 E N 0.775 121.037 120.200 0.103 0.000 2.403 160 E HA 0.130 4.481 4.350 0.001 0.000 0.188 160 E C 0.572 177.283 176.600 0.186 0.000 1.056 160 E CA 0.492 56.968 56.400 0.127 0.000 0.892 160 E CB -0.212 29.559 29.700 0.119 0.000 1.049 160 E HN 0.257 nan 8.360 nan 0.000 0.465 161 G N 1.064 109.938 108.800 0.123 0.000 2.741 161 G HA2 -0.256 3.704 3.960 0.001 0.000 0.222 161 G HA3 -0.256 3.704 3.960 0.001 0.000 0.222 161 G C -0.445 174.423 174.900 -0.053 0.000 1.364 161 G CA -0.211 44.892 45.100 0.004 0.000 0.866 161 G HN 0.242 nan 8.290 nan 0.000 0.555 162 L N 0.476 121.560 121.223 -0.231 0.000 2.418 162 L HA 0.670 5.010 4.340 0.001 0.000 0.265 162 L C 0.597 177.272 176.870 -0.326 0.000 1.143 162 L CA -0.462 54.202 54.840 -0.293 0.000 0.809 162 L CB 1.081 42.931 42.059 -0.349 0.000 1.124 162 L HN 0.715 nan 8.230 nan 0.000 0.456 163 H N -1.237 117.772 119.070 -0.102 0.000 2.980 163 H HA 0.285 4.841 4.556 0.001 0.000 0.367 163 H C -0.908 174.397 175.328 -0.039 0.000 1.206 163 H CA -0.971 55.025 56.048 -0.087 0.000 1.126 163 H CB 1.282 31.014 29.762 -0.051 0.000 1.838 163 H HN 0.606 nan 8.280 nan 0.000 0.552 164 D N -0.108 120.247 120.400 -0.075 0.000 2.440 164 D HA 0.113 4.753 4.640 0.001 0.000 0.269 164 D C 1.545 177.860 176.300 0.024 0.000 1.249 164 D CA -0.201 53.702 54.000 -0.162 0.000 1.055 164 D CB 0.040 40.658 40.800 -0.303 0.000 1.104 164 D HN 0.666 nan 8.370 nan 0.000 0.561 165 G N -1.117 107.697 108.800 0.025 0.000 2.509 165 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 165 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 165 G C 0.992 175.915 174.900 0.038 0.000 1.124 165 G CA 0.443 45.570 45.100 0.045 0.000 0.776 165 G HN 0.382 nan 8.290 nan 0.000 0.547 166 K N -0.682 119.736 120.400 0.030 0.000 2.373 166 K HA 0.398 4.719 4.320 0.001 0.000 0.202 166 K C 1.455 178.071 176.600 0.026 0.000 1.025 166 K CA 0.482 56.783 56.287 0.023 0.000 1.115 166 K CB 0.820 33.331 32.500 0.018 0.000 0.858 166 K HN 0.210 nan 8.250 nan 0.000 0.525 167 G N 0.435 109.263 108.800 0.047 0.000 2.232 167 G HA2 -0.243 3.717 3.960 0.001 0.000 0.226 167 G HA3 -0.243 3.717 3.960 0.001 0.000 0.226 167 G C -0.315 174.685 174.900 0.167 0.000 0.996 167 G CA -0.448 44.698 45.100 0.076 0.000 0.626 167 G HN 0.084 nan 8.290 nan 0.000 0.509 168 K N 1.622 122.055 120.400 0.055 0.000 2.484 168 K HA 0.546 4.866 4.320 0.001 0.000 0.280 168 K C 0.841 177.379 176.600 -0.103 0.000 1.013 168 K CA 0.561 56.842 56.287 -0.010 0.000 1.029 168 K CB 0.606 33.070 32.500 -0.059 0.000 0.902 168 K HN 0.905 nan 8.250 nan 0.000 0.481 169 A N 4.022 126.724 122.820 -0.197 0.000 2.445 169 A HA 0.306 4.627 4.320 0.001 0.000 0.242 169 A C -0.070 177.271 177.584 -0.406 0.000 1.075 169 A CA -0.251 51.482 52.037 -0.506 0.000 0.777 169 A CB 0.044 18.787 19.000 -0.428 0.000 1.013 169 A HN 0.643 nan 8.150 nan 0.000 0.493 170 L N 2.366 123.308 121.223 -0.468 0.000 2.343 170 L HA 0.412 4.752 4.340 0.001 0.000 0.278 170 L C -0.457 176.307 176.870 -0.177 0.000 0.996 170 L CA -0.235 54.314 54.840 -0.484 0.000 0.831 170 L CB 2.065 43.627 42.059 -0.829 0.000 1.232 170 L HN 0.703 nan 8.230 nan 0.000 0.413 171 T N 1.780 116.347 114.554 0.022 0.000 2.809 171 T HA 0.457 4.808 4.350 0.001 0.000 0.284 171 T C -0.633 174.203 174.700 0.226 0.000 0.992 171 T CA -0.469 61.638 62.100 0.012 0.000 0.957 171 T CB 0.660 69.470 68.868 -0.097 0.000 0.942 171 T HN 0.301 nan 8.240 nan 0.000 0.439 172 Y N 0.675 121.109 120.300 0.224 0.000 2.335 172 Y HA 0.559 5.109 4.550 0.001 0.000 0.323 172 Y C 0.669 176.559 175.900 -0.017 0.000 1.224 172 Y CA -1.230 56.885 58.100 0.025 0.000 1.241 172 Y CB 0.615 39.030 38.460 -0.074 0.000 1.235 172 Y HN 0.413 nan 8.280 nan 0.000 0.492 173 D N 1.164 121.639 120.400 0.125 0.000 2.216 173 D HA 0.049 4.690 4.640 0.001 0.000 0.208 173 D C -0.143 176.225 176.300 0.114 0.000 0.960 173 D CA 1.075 55.117 54.000 0.071 0.000 0.861 173 D CB 0.364 41.190 40.800 0.043 0.000 0.985 173 D HN 0.582 nan 8.370 nan 0.000 0.493 174 K N 0.088 120.566 120.400 0.129 0.000 2.482 174 K HA 0.627 4.947 4.320 0.001 0.000 0.257 174 K C -0.957 175.586 176.600 -0.095 0.000 0.969 174 K CA -0.684 55.610 56.287 0.011 0.000 0.842 174 K CB 3.313 35.773 32.500 -0.067 0.000 1.359 174 K HN -0.126 nan 8.250 nan 0.000 0.441 175 I N 1.497 121.904 120.570 -0.271 0.000 2.656 175 I HA 0.432 4.602 4.170 0.001 0.000 0.292 175 I C -1.880 173.991 176.117 -0.411 0.000 1.144 175 I CA -0.728 60.370 61.300 -0.336 0.000 1.038 175 I CB 1.340 39.142 38.000 -0.330 0.000 1.244 175 I HN 0.571 nan 8.210 nan 0.000 0.420 176 Y N 6.163 126.447 120.300 -0.026 0.000 2.512 176 Y HA 0.441 4.992 4.550 0.001 0.000 0.348 176 Y C -1.164 174.734 175.900 -0.004 0.000 0.990 176 Y CA -0.620 57.448 58.100 -0.054 0.000 1.033 176 Y CB 1.836 40.230 38.460 -0.111 0.000 1.259 176 Y HN 0.415 nan 8.280 nan 0.000 0.461 177 Y N 2.471 122.773 120.300 0.002 0.000 2.345 177 Y HA 0.674 5.224 4.550 0.001 0.000 0.331 177 Y C -1.511 174.291 175.900 -0.163 0.000 0.959 177 Y CA -1.911 56.146 58.100 -0.072 0.000 1.204 177 Y CB 0.832 39.256 38.460 -0.060 0.000 1.135 177 Y HN 0.353 nan 8.280 nan 0.000 0.477 178 V N 6.452 126.090 119.914 -0.459 0.000 2.328 178 V HA 0.553 4.673 4.120 0.001 0.000 0.278 178 V C 0.518 176.036 176.094 -0.960 0.000 1.021 178 V CA -0.454 61.378 62.300 -0.779 0.000 0.838 178 V CB 1.096 32.433 31.823 -0.810 0.000 0.999 178 V HN 0.987 nan 8.190 nan 0.000 0.447 179 G N 3.530 111.755 108.800 -0.959 0.000 2.319 179 G HA2 0.536 4.496 3.960 0.001 0.000 0.308 179 G HA3 0.536 4.496 3.960 0.001 0.000 0.308 179 G C -0.514 174.203 174.900 -0.305 0.000 1.117 179 G CA -0.323 44.416 45.100 -0.603 0.000 0.903 179 G HN 0.722 nan 8.290 nan 0.000 0.436 180 E N 1.413 121.523 120.200 -0.149 0.000 2.175 180 E HA 0.433 4.783 4.350 0.001 0.000 0.278 180 E C -0.715 175.841 176.600 -0.073 0.000 0.969 180 E CA -0.688 55.754 56.400 0.070 0.000 0.796 180 E CB 1.229 31.117 29.700 0.313 0.000 1.104 180 E HN 0.334 nan 8.360 nan 0.000 0.395 181 Q N 3.631 123.316 119.800 -0.193 0.000 2.325 181 Q HA 0.208 4.549 4.340 0.001 0.000 0.270 181 Q C -1.779 173.898 176.000 -0.539 0.000 1.020 181 Q CA -0.831 54.712 55.803 -0.434 0.000 0.785 181 Q CB 1.304 29.608 28.738 -0.724 0.000 1.259 181 Q HN 0.554 nan 8.270 nan 0.000 0.452 182 D N 3.260 123.424 120.400 -0.392 0.000 2.249 182 D HA 0.307 4.947 4.640 0.001 0.000 0.246 182 D C -0.785 175.275 176.300 -0.400 0.000 1.114 182 D CA -0.128 53.670 54.000 -0.336 0.000 0.854 182 D CB 0.480 41.201 40.800 -0.131 0.000 1.132 182 D HN 0.209 nan 8.370 nan 0.000 0.461 183 F N 0.949 120.717 119.950 -0.303 0.000 2.522 183 F HA 0.355 4.882 4.527 0.001 0.000 0.324 183 F C -0.495 175.031 175.800 -0.457 0.000 1.077 183 F CA -1.167 56.707 58.000 -0.210 0.000 0.944 183 F CB 1.577 40.481 39.000 -0.160 0.000 1.175 183 F HN 0.190 nan 8.300 nan 0.000 0.468 184 Y N 1.811 122.289 120.300 0.298 0.000 2.749 184 Y HA 0.490 5.040 4.550 0.001 0.000 0.343 184 Y C -0.580 175.436 175.900 0.194 0.000 1.015 184 Y CA -1.022 57.206 58.100 0.213 0.000 1.270 184 Y CB 0.950 39.504 38.460 0.157 0.000 1.097 184 Y HN 0.151 nan 8.280 nan 0.000 0.571 185 V N 4.498 124.576 119.914 0.273 0.000 2.406 185 V HA 0.326 4.447 4.120 0.001 0.000 0.272 185 V C -2.130 174.198 176.094 0.392 0.000 1.043 185 V CA -2.318 60.137 62.300 0.258 0.000 0.915 185 V CB 0.985 32.831 31.823 0.039 0.000 0.988 185 V HN 0.415 nan 8.190 nan 0.000 0.466 186 P HA 0.273 nan 4.420 nan 0.000 0.268 186 P C -0.396 177.076 177.300 0.287 0.000 1.208 186 P CA -0.002 63.272 63.100 0.289 0.000 0.777 186 P CB 0.576 32.459 31.700 0.306 0.000 0.875 187 R N 1.039 121.626 120.500 0.144 0.000 2.854 187 R HA 0.392 4.732 4.340 0.001 0.000 0.271 187 R C -0.096 176.206 176.300 0.003 0.000 0.994 187 R CA -0.822 55.285 56.100 0.012 0.000 0.945 187 R CB 1.179 31.395 30.300 -0.141 0.000 1.194 187 R HN 0.480 nan 8.270 nan 0.000 0.476 188 D N -0.015 120.366 120.400 -0.033 0.000 2.469 188 D HA 0.016 4.657 4.640 0.001 0.000 0.278 188 D C 0.517 176.795 176.300 -0.035 0.000 1.231 188 D CA -0.355 53.630 54.000 -0.025 0.000 1.075 188 D CB 0.439 41.220 40.800 -0.032 0.000 1.121 188 D HN 0.308 nan 8.370 nan 0.000 0.571 189 E N -0.852 119.331 120.200 -0.028 0.000 2.268 189 E HA -0.104 4.247 4.350 0.001 0.000 0.195 189 E C 0.606 177.183 176.600 -0.039 0.000 0.995 189 E CA 0.705 57.089 56.400 -0.028 0.000 0.836 189 E CB -0.615 29.073 29.700 -0.020 0.000 0.763 189 E HN 0.513 nan 8.360 nan 0.000 0.491 190 N N -0.262 118.409 118.700 -0.047 0.000 2.276 190 N HA 0.148 4.888 4.740 0.001 0.000 0.212 190 N C 0.700 176.163 175.510 -0.079 0.000 1.127 190 N CA 0.355 53.373 53.050 -0.053 0.000 0.834 190 N CB 0.911 39.371 38.487 -0.044 0.000 1.014 190 N HN 0.150 nan 8.380 nan 0.000 0.491 191 G N 1.531 110.270 108.800 -0.102 0.000 2.155 191 G HA2 -0.355 3.606 3.960 0.001 0.000 0.257 191 G HA3 -0.355 3.606 3.960 0.001 0.000 0.257 191 G C 0.083 174.827 174.900 -0.260 0.000 0.983 191 G CA 0.195 45.195 45.100 -0.166 0.000 0.676 191 G HN 0.424 nan 8.290 nan 0.000 0.528 192 K N 0.156 120.441 120.400 -0.191 0.000 2.172 192 K HA 0.523 4.843 4.320 0.001 0.000 0.276 192 K C 0.081 176.576 176.600 -0.175 0.000 1.013 192 K CA -0.900 55.279 56.287 -0.180 0.000 0.913 192 K CB 0.451 32.907 32.500 -0.074 0.000 1.055 192 K HN 0.147 nan 8.250 nan 0.000 0.461 193 Y N 2.983 123.296 120.300 0.022 0.000 2.511 193 Y HA -0.005 4.545 4.550 0.001 0.000 0.332 193 Y C 0.577 176.476 175.900 -0.002 0.000 1.177 193 Y CA 0.162 58.285 58.100 0.038 0.000 1.422 193 Y CB 0.655 39.151 38.460 0.061 0.000 1.271 193 Y HN 0.371 nan 8.280 nan 0.000 0.550 194 K N 3.863 124.359 120.400 0.160 0.000 2.118 194 K HA 0.371 4.692 4.320 0.001 0.000 0.264 194 K C -0.647 175.876 176.600 -0.128 0.000 1.000 194 K CA -0.809 55.444 56.287 -0.057 0.000 0.929 194 K CB 0.906 33.319 32.500 -0.143 0.000 1.021 194 K HN 0.506 nan 8.250 nan 0.000 0.463 195 K N 1.845 122.053 120.400 -0.321 0.000 2.259 195 K HA 0.403 4.724 4.320 0.001 0.000 0.249 195 K C -1.191 175.144 176.600 -0.441 0.000 0.942 195 K CA -0.772 55.398 56.287 -0.196 0.000 0.816 195 K CB 1.379 33.836 32.500 -0.071 0.000 1.155 195 K HN 0.399 nan 8.250 nan 0.000 0.428 196 Y N -0.048 120.356 120.300 0.172 0.000 2.576 196 Y HA 0.187 4.737 4.550 0.001 0.000 0.346 196 Y C 0.442 176.485 175.900 0.239 0.000 1.018 196 Y CA -0.850 57.343 58.100 0.154 0.000 1.050 196 Y CB 1.962 40.460 38.460 0.064 0.000 1.280 196 Y HN 0.595 nan 8.280 nan 0.000 0.474 197 E N 0.744 121.111 120.200 0.278 0.000 2.476 197 E HA 0.531 4.881 4.350 0.001 0.000 0.196 197 E C -0.670 176.048 176.600 0.197 0.000 1.029 197 E CA -0.073 56.460 56.400 0.222 0.000 0.896 197 E CB 0.885 30.660 29.700 0.125 0.000 1.012 197 E HN 0.505 nan 8.360 nan 0.000 0.475 198 A N 0.405 123.265 122.820 0.066 0.000 2.566 198 A HA 0.429 4.749 4.320 0.001 0.000 0.297 198 A C -2.443 174.893 177.584 -0.413 0.000 1.059 198 A CA -1.310 50.691 52.037 -0.060 0.000 0.691 198 A CB 1.058 20.064 19.000 0.011 0.000 1.282 198 A HN -0.156 nan 8.150 nan 0.000 0.401 199 P HA -0.149 nan 4.420 nan 0.000 0.214 199 P C 1.788 179.135 177.300 0.078 0.000 1.163 199 P CA 2.503 65.466 63.100 -0.228 0.000 0.889 199 P CB 0.220 31.915 31.700 -0.008 0.000 0.790 200 G N -0.279 108.595 108.800 0.123 0.000 2.475 200 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 200 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 200 G C 1.104 175.988 174.900 -0.027 0.000 1.125 200 G CA 1.059 46.215 45.100 0.092 0.000 0.755 200 G HN 0.196 nan 8.290 nan 0.000 0.565 201 D N 0.769 121.131 120.400 -0.063 0.000 2.218 201 D HA 0.007 4.647 4.640 0.001 0.000 0.204 201 D C 2.541 178.702 176.300 -0.233 0.000 0.976 201 D CA 1.136 55.107 54.000 -0.049 0.000 0.853 201 D CB -0.198 40.651 40.800 0.082 0.000 0.939 201 D HN 0.377 nan 8.370 nan 0.000 0.481 202 A N -0.775 121.737 122.820 -0.513 0.000 2.238 202 A HA 0.006 4.327 4.320 0.001 0.000 0.210 202 A C 1.776 179.133 177.584 -0.378 0.000 1.179 202 A CA -0.122 51.364 52.037 -0.919 0.000 0.827 202 A CB -0.549 17.764 19.000 -1.146 0.000 0.856 202 A HN 0.235 nan 8.150 nan 0.000 0.488 203 Y N 0.986 121.044 120.300 -0.403 0.000 2.040 203 Y HA -0.344 4.207 4.550 0.001 0.000 0.275 203 Y C 2.329 177.959 175.900 -0.449 0.000 1.171 203 Y CA 2.636 60.337 58.100 -0.664 0.000 1.123 203 Y CB -0.158 37.755 38.460 -0.913 0.000 0.963 203 Y HN 0.493 nan 8.280 nan 0.000 0.493 204 E N -0.274 119.773 120.200 -0.255 0.000 2.038 204 E HA -0.265 4.086 4.350 0.001 0.000 0.195 204 E C 1.796 178.263 176.600 -0.221 0.000 1.000 204 E CA 1.744 58.007 56.400 -0.230 0.000 0.803 204 E CB -0.198 29.465 29.700 -0.062 0.000 0.750 204 E HN 0.539 nan 8.360 nan 0.000 0.448 205 D N -0.410 119.910 120.400 -0.134 0.000 2.144 205 D HA -0.127 4.513 4.640 0.001 0.000 0.199 205 D C 1.944 178.208 176.300 -0.059 0.000 0.984 205 D CA 1.567 55.543 54.000 -0.040 0.000 0.834 205 D CB -0.509 40.346 40.800 0.092 0.000 0.955 205 D HN 0.205 nan 8.370 nan 0.000 0.465 206 T N 0.350 114.822 114.554 -0.136 0.000 2.777 206 T HA -0.070 4.281 4.350 0.001 0.000 0.266 206 T C 2.255 176.869 174.700 -0.143 0.000 1.040 206 T CA 0.563 62.628 62.100 -0.058 0.000 1.141 206 T CB -0.278 68.599 68.868 0.015 0.000 0.868 206 T HN -0.023 nan 8.240 nan 0.000 0.444 207 V N 1.705 121.399 119.914 -0.367 0.000 2.392 207 V HA -0.196 3.924 4.120 0.001 0.000 0.249 207 V C 2.499 178.477 176.094 -0.194 0.000 1.059 207 V CA 1.656 63.737 62.300 -0.364 0.000 1.051 207 V CB -0.545 30.946 31.823 -0.554 0.000 0.658 207 V HN 0.457 nan 8.190 nan 0.000 0.455 208 K N -0.057 120.260 120.400 -0.139 0.000 2.057 208 K HA -0.157 4.163 4.320 0.001 0.000 0.207 208 K C 2.017 178.609 176.600 -0.015 0.000 1.049 208 K CA 1.678 57.927 56.287 -0.064 0.000 0.931 208 K CB -0.132 32.348 32.500 -0.034 0.000 0.714 208 K HN 0.357 nan 8.250 nan 0.000 0.440 209 V N 1.360 121.291 119.914 0.029 0.000 2.358 209 V HA -0.244 3.877 4.120 0.001 0.000 0.246 209 V C 2.342 178.503 176.094 0.112 0.000 1.047 209 V CA 1.754 64.129 62.300 0.126 0.000 1.035 209 V CB -0.385 31.578 31.823 0.233 0.000 0.658 209 V HN 0.374 nan 8.190 nan 0.000 0.452 210 M N -0.527 119.029 119.600 -0.073 0.000 2.108 210 M HA -0.204 4.276 4.480 0.001 0.000 0.261 210 M C 2.348 178.513 176.300 -0.225 0.000 1.066 210 M CA 1.860 56.905 55.300 -0.424 0.000 1.107 210 M CB -0.482 31.855 32.600 -0.439 0.000 1.356 210 M HN 0.178 nan 8.290 nan 0.000 0.406 211 R N -0.285 120.146 120.500 -0.114 0.000 2.241 211 R HA -0.091 4.250 4.340 0.001 0.000 0.224 211 R C 2.090 178.383 176.300 -0.011 0.000 1.101 211 R CA 1.659 57.721 56.100 -0.063 0.000 0.995 211 R CB -0.656 29.612 30.300 -0.053 0.000 0.870 211 R HN 0.541 nan 8.270 nan 0.000 0.463 212 T N -1.733 112.838 114.554 0.029 0.000 3.088 212 T HA 0.071 4.421 4.350 0.001 0.000 0.259 212 T C 1.117 175.870 174.700 0.089 0.000 1.122 212 T CA 0.097 62.235 62.100 0.063 0.000 1.095 212 T CB -0.156 68.767 68.868 0.092 0.000 0.930 212 T HN 0.277 nan 8.240 nan 0.000 0.508 213 L N 0.433 121.716 121.223 0.100 0.000 3.976 213 L HA -0.145 4.195 4.340 0.001 0.000 0.418 213 L C -0.493 176.505 176.870 0.214 0.000 1.177 213 L CA 0.627 55.553 54.840 0.143 0.000 0.968 213 L CB -2.816 39.290 42.059 0.078 0.000 1.933 213 L HN 0.394 nan 8.230 nan 0.000 0.976 214 T N 0.577 115.290 114.554 0.264 0.000 2.991 214 T HA 0.400 4.750 4.350 0.001 0.000 0.347 214 T C -2.078 172.701 174.700 0.132 0.000 1.122 214 T CA -0.985 61.214 62.100 0.165 0.000 1.062 214 T CB 1.768 70.696 68.868 0.100 0.000 1.043 214 T HN 0.011 nan 8.240 nan 0.000 0.491 215 P HA 0.108 nan 4.420 nan 0.000 0.269 215 P C 1.012 178.196 177.300 -0.195 0.000 1.215 215 P CA -0.173 62.636 63.100 -0.485 0.000 0.780 215 P CB 0.812 32.168 31.700 -0.573 0.000 0.898 216 T N -1.485 112.993 114.554 -0.125 0.000 3.054 216 T HA 0.046 4.396 4.350 0.001 0.000 0.259 216 T C 0.238 174.764 174.700 -0.291 0.000 1.092 216 T CA 0.740 62.814 62.100 -0.044 0.000 1.121 216 T CB -0.476 68.519 68.868 0.212 0.000 0.912 216 T HN 0.524 nan 8.240 nan 0.000 0.489 217 H N -0.776 118.220 119.070 -0.124 0.000 2.930 217 H HA 0.714 5.270 4.556 0.001 0.000 0.371 217 H C -1.527 173.707 175.328 -0.158 0.000 1.169 217 H CA -0.890 55.098 56.048 -0.100 0.000 1.157 217 H CB 2.247 31.996 29.762 -0.022 0.000 1.789 217 H HN 0.013 nan 8.280 nan 0.000 0.547 218 V N 3.044 122.913 119.914 -0.075 0.000 2.488 218 V HA 0.509 4.629 4.120 0.001 0.000 0.293 218 V C -0.554 175.383 176.094 -0.261 0.000 1.027 218 V CA -0.734 61.452 62.300 -0.191 0.000 0.862 218 V CB 1.353 33.051 31.823 -0.208 0.000 1.008 218 V HN 0.698 nan 8.190 nan 0.000 0.428 219 V N 1.282 121.040 119.914 -0.260 0.000 3.141 219 V HA 0.800 4.921 4.120 0.001 0.000 0.312 219 V C -1.266 174.715 176.094 -0.188 0.000 1.157 219 V CA -0.848 61.281 62.300 -0.285 0.000 1.041 219 V CB 2.578 34.350 31.823 -0.084 0.000 1.071 219 V HN 0.404 nan 8.190 nan 0.000 0.441 220 F N 0.850 120.710 119.950 -0.151 0.000 2.450 220 F HA 0.575 5.103 4.527 0.001 0.000 0.332 220 F C 1.206 176.895 175.800 -0.185 0.000 1.093 220 F CA -0.860 57.022 58.000 -0.197 0.000 1.003 220 F CB 0.722 39.609 39.000 -0.187 0.000 1.151 220 F HN 0.923 nan 8.300 nan 0.000 0.474 221 N N 1.262 119.944 118.700 -0.029 0.000 2.721 221 N HA -0.249 4.491 4.740 0.001 0.000 0.249 221 N C 1.025 176.521 175.510 -0.024 0.000 1.072 221 N CA 0.619 53.617 53.050 -0.085 0.000 0.710 221 N CB -0.659 37.764 38.487 -0.106 0.000 0.993 221 N HN 1.163 nan 8.380 nan 0.000 0.547 222 G N -2.074 106.731 108.800 0.009 0.000 2.179 222 G HA2 -0.056 3.904 3.960 0.001 0.000 0.260 222 G HA3 -0.056 3.904 3.960 0.001 0.000 0.260 222 G C 0.009 174.983 174.900 0.123 0.000 0.977 222 G CA 0.730 45.889 45.100 0.098 0.000 0.641 222 G HN 1.374 nan 8.290 nan 0.000 0.533 223 A N -1.696 121.153 122.820 0.049 0.000 2.583 223 A HA 0.729 5.049 4.320 0.001 0.000 0.292 223 A C -0.251 177.315 177.584 -0.030 0.000 1.045 223 A CA 0.106 52.149 52.037 0.011 0.000 0.672 223 A CB 0.729 19.714 19.000 -0.026 0.000 1.283 223 A HN 1.481 nan 8.150 nan 0.000 0.419 224 V N 1.421 121.313 119.914 -0.037 0.000 2.599 224 V HA 0.399 4.519 4.120 0.001 0.000 0.300 224 V C 1.728 177.783 176.094 -0.066 0.000 1.034 224 V CA 2.077 64.339 62.300 -0.063 0.000 1.115 224 V CB 0.455 32.258 31.823 -0.033 0.000 0.934 224 V HN 2.548 nan 8.190 nan 0.000 0.485 225 G N 3.888 112.632 108.800 -0.094 0.000 2.189 225 G HA2 -0.275 3.685 3.960 0.001 0.000 0.267 225 G HA3 -0.275 3.685 3.960 0.001 0.000 0.267 225 G C 1.050 175.903 174.900 -0.078 0.000 0.975 225 G CA 0.648 45.693 45.100 -0.092 0.000 0.644 225 G HN 1.386 nan 8.290 nan 0.000 0.537 226 A N -0.333 122.450 122.820 -0.062 0.000 1.917 226 A HA 0.222 4.543 4.320 0.001 0.000 0.219 226 A C 1.948 179.485 177.584 -0.078 0.000 1.182 226 A CA 1.742 53.748 52.037 -0.053 0.000 0.633 226 A CB -0.196 18.782 19.000 -0.037 0.000 0.819 226 A HN 0.981 nan 8.150 nan 0.000 0.448 227 L N 0.525 121.694 121.223 -0.091 0.000 2.984 227 L HA 0.198 4.539 4.340 0.001 0.000 0.246 227 L C 0.561 177.331 176.870 -0.166 0.000 1.268 227 L CA 0.050 54.800 54.840 -0.150 0.000 1.054 227 L CB -0.211 41.742 42.059 -0.178 0.000 1.393 227 L HN 0.528 nan 8.230 nan 0.000 0.532 228 T N -4.848 109.612 114.554 -0.157 0.000 2.773 228 T HA 0.772 5.123 4.350 0.001 0.000 0.278 228 T C 0.894 175.567 174.700 -0.045 0.000 1.011 228 T CA 0.053 62.029 62.100 -0.206 0.000 1.014 228 T CB 2.153 70.751 68.868 -0.450 0.000 1.293 228 T HN 0.214 nan 8.240 nan 0.000 0.554 229 G N 1.856 110.698 108.800 0.071 0.000 2.665 229 G HA2 -0.423 3.537 3.960 0.001 0.000 0.326 229 G HA3 -0.423 3.537 3.960 0.001 0.000 0.326 229 G C 0.825 175.765 174.900 0.066 0.000 1.231 229 G CA 1.366 46.521 45.100 0.091 0.000 0.992 229 G HN 1.227 nan 8.290 nan 0.000 0.549 230 D N 0.765 121.187 120.400 0.036 0.000 2.149 230 D HA -0.034 4.606 4.640 0.001 0.000 0.201 230 D C 1.805 178.118 176.300 0.022 0.000 0.972 230 D CA 1.515 55.535 54.000 0.033 0.000 0.835 230 D CB -0.331 40.487 40.800 0.030 0.000 0.966 230 D HN 0.567 nan 8.370 nan 0.000 0.476 231 K N 0.762 121.160 120.400 -0.003 0.000 2.589 231 K HA 0.307 4.628 4.320 0.001 0.000 0.204 231 K C 0.410 176.945 176.600 -0.109 0.000 1.029 231 K CA -0.242 56.027 56.287 -0.031 0.000 1.177 231 K CB 0.381 32.857 32.500 -0.040 0.000 0.902 231 K HN 0.173 nan 8.250 nan 0.000 0.501 232 A N 1.200 123.973 122.820 -0.078 0.000 2.483 232 A HA 0.162 4.482 4.320 0.001 0.000 0.238 232 A C 0.329 177.741 177.584 -0.287 0.000 1.070 232 A CA -0.084 51.868 52.037 -0.140 0.000 0.770 232 A CB 0.144 19.149 19.000 0.007 0.000 1.008 232 A HN 0.251 nan 8.150 nan 0.000 0.497 233 M N 1.362 120.586 119.600 -0.628 0.000 2.228 233 M HA 0.370 4.851 4.480 0.001 0.000 0.326 233 M C 0.728 176.800 176.300 -0.379 0.000 1.122 233 M CA 0.236 54.989 55.300 -0.912 0.000 1.161 233 M CB 1.151 32.533 32.600 -2.028 0.000 1.437 233 M HN 0.879 nan 8.290 nan 0.000 0.465 234 T N -0.644 113.891 114.554 -0.032 0.000 2.916 234 T HA 0.965 5.316 4.350 0.001 0.000 0.292 234 T C -0.846 173.978 174.700 0.207 0.000 1.055 234 T CA -0.820 61.354 62.100 0.123 0.000 1.009 234 T CB 2.096 71.038 68.868 0.123 0.000 1.118 234 T HN 0.922 nan 8.240 nan 0.000 0.497 235 A N 0.267 123.096 122.820 0.015 0.000 2.511 235 A HA 0.934 5.254 4.320 0.001 0.000 0.293 235 A C -1.321 176.185 177.584 -0.129 0.000 1.098 235 A CA -0.662 51.332 52.037 -0.071 0.000 0.643 235 A CB 0.616 19.443 19.000 -0.289 0.000 1.302 235 A HN 1.871 nan 8.150 nan 0.000 0.446 236 A N -0.447 122.326 122.820 -0.079 0.000 2.469 236 A HA 0.725 5.046 4.320 0.001 0.000 0.299 236 A C -0.423 177.169 177.584 0.013 0.000 1.098 236 A CA -0.485 51.537 52.037 -0.026 0.000 0.737 236 A CB 1.036 20.047 19.000 0.018 0.000 1.312 236 A HN 1.757 nan 8.150 nan 0.000 0.414 237 V N 1.397 121.342 119.914 0.052 0.000 2.644 237 V HA 0.359 4.480 4.120 0.001 0.000 0.305 237 V C 1.598 177.732 176.094 0.066 0.000 1.053 237 V CA 2.354 64.709 62.300 0.092 0.000 1.186 237 V CB 0.270 32.142 31.823 0.082 0.000 0.895 237 V HN 2.146 nan 8.190 nan 0.000 0.490 238 G N 3.784 112.622 108.800 0.063 0.000 2.232 238 G HA2 -0.189 3.772 3.960 0.001 0.000 0.226 238 G HA3 -0.189 3.772 3.960 0.001 0.000 0.226 238 G C 0.076 174.998 174.900 0.036 0.000 0.996 238 G CA 0.085 45.204 45.100 0.031 0.000 0.626 238 G HN 0.653 nan 8.290 nan 0.000 0.509 239 E N 1.044 121.286 120.200 0.069 0.000 2.313 239 E HA 0.451 4.801 4.350 0.001 0.000 0.276 239 E C -0.038 176.588 176.600 0.044 0.000 1.031 239 E CA -0.217 56.223 56.400 0.068 0.000 0.857 239 E CB 0.717 30.468 29.700 0.086 0.000 1.040 239 E HN 0.285 nan 8.360 nan 0.000 0.408 240 K N 1.890 122.275 120.400 -0.025 0.000 2.248 240 K HA 0.344 4.664 4.320 0.001 0.000 0.281 240 K C -0.950 175.498 176.600 -0.252 0.000 1.054 240 K CA -0.421 55.734 56.287 -0.219 0.000 0.903 240 K CB 1.285 33.707 32.500 -0.130 0.000 1.077 240 K HN 0.154 nan 8.250 nan 0.000 0.474 241 V N 4.279 123.982 119.914 -0.351 0.000 2.656 241 V HA 0.326 4.446 4.120 0.001 0.000 0.307 241 V C -0.961 174.952 176.094 -0.302 0.000 1.051 241 V CA -1.051 61.146 62.300 -0.171 0.000 0.893 241 V CB 1.720 33.627 31.823 0.140 0.000 0.999 241 V HN 0.555 nan 8.190 nan 0.000 0.426 242 L N 6.080 127.137 121.223 -0.276 0.000 2.272 242 L HA 0.646 4.986 4.340 0.001 0.000 0.289 242 L C -0.623 176.212 176.870 -0.058 0.000 1.032 242 L CA 0.218 54.933 54.840 -0.208 0.000 0.810 242 L CB 1.040 42.797 42.059 -0.505 0.000 1.205 242 L HN 0.560 nan 8.230 nan 0.000 0.422 243 I N 6.130 126.746 120.570 0.077 0.000 2.354 243 I HA 0.324 4.494 4.170 0.001 0.000 0.286 243 I C -0.580 175.660 176.117 0.205 0.000 1.007 243 I CA -0.737 60.651 61.300 0.147 0.000 1.167 243 I CB 1.531 39.615 38.000 0.141 0.000 1.320 243 I HN 0.249 nan 8.210 nan 0.000 0.458 244 V N 5.801 125.825 119.914 0.184 0.000 2.509 244 V HA 0.278 4.399 4.120 0.001 0.000 0.284 244 V C -0.410 175.893 176.094 0.349 0.000 1.047 244 V CA -0.408 62.032 62.300 0.233 0.000 0.952 244 V CB 1.213 33.113 31.823 0.128 0.000 0.988 244 V HN 0.654 nan 8.190 nan 0.000 0.469 245 H N 2.477 121.696 119.070 0.248 0.000 2.667 245 H HA 0.675 5.232 4.556 0.001 0.000 0.353 245 H C -0.362 175.073 175.328 0.178 0.000 1.072 245 H CA -0.196 55.974 56.048 0.204 0.000 1.214 245 H CB 1.688 31.593 29.762 0.238 0.000 1.600 245 H HN 0.812 nan 8.280 nan 0.000 0.527 246 S N 4.487 120.386 115.700 0.332 0.000 2.599 246 S HA 0.476 4.947 4.470 0.001 0.000 0.287 246 S C -1.262 173.445 174.600 0.177 0.000 1.105 246 S CA -0.950 57.394 58.200 0.240 0.000 0.899 246 S CB 2.519 65.837 63.200 0.197 0.000 1.100 246 S HN 0.604 nan 8.310 nan 0.000 0.482 247 Q N 0.449 120.306 119.800 0.096 0.000 2.406 247 Q HA 0.495 4.835 4.340 0.001 0.000 0.244 247 Q C -0.059 175.941 176.000 0.000 0.000 0.884 247 Q CA -0.297 55.530 55.803 0.040 0.000 0.813 247 Q CB 1.657 30.419 28.738 0.039 0.000 1.368 247 Q HN 0.988 nan 8.270 nan 0.000 0.439 248 A N 3.112 125.913 122.820 -0.033 0.000 2.169 248 A HA 0.001 4.321 4.320 0.001 0.000 0.212 248 A C 1.130 178.671 177.584 -0.071 0.000 1.153 248 A CA 1.415 53.413 52.037 -0.065 0.000 0.756 248 A CB 0.140 19.072 19.000 -0.113 0.000 0.813 248 A HN 0.627 nan 8.150 nan 0.000 0.471 249 N N -1.814 116.865 118.700 -0.036 0.000 2.166 249 N HA 0.144 4.884 4.740 0.001 0.000 0.222 249 N C 0.090 175.612 175.510 0.020 0.000 1.282 249 N CA -0.022 53.021 53.050 -0.013 0.000 0.890 249 N CB 0.558 39.048 38.487 0.005 0.000 1.114 249 N HN 0.340 nan 8.380 nan 0.000 0.494 250 R N 0.117 120.625 120.500 0.014 0.000 2.668 250 R HA 0.278 4.618 4.340 0.001 0.000 0.272 250 R C -1.464 174.821 176.300 -0.025 0.000 1.019 250 R CA -0.633 55.480 56.100 0.022 0.000 0.894 250 R CB 0.940 31.270 30.300 0.050 0.000 1.228 250 R HN -0.005 nan 8.270 nan 0.000 0.460 251 D N 1.026 121.407 120.400 -0.032 0.000 2.400 251 D HA 0.133 4.773 4.640 0.001 0.000 0.238 251 D C -0.217 175.984 176.300 -0.165 0.000 1.157 251 D CA 0.761 54.666 54.000 -0.159 0.000 0.889 251 D CB 1.422 42.217 40.800 -0.010 0.000 1.199 251 D HN 0.439 nan 8.370 nan 0.000 0.436 252 T N -0.629 113.719 114.554 -0.343 0.000 2.843 252 T HA 0.561 4.911 4.350 0.001 0.000 0.302 252 T C -1.556 172.966 174.700 -0.296 0.000 1.232 252 T CA -0.990 60.977 62.100 -0.222 0.000 1.009 252 T CB 1.039 69.820 68.868 -0.146 0.000 1.254 252 T HN 0.515 nan 8.240 nan 0.000 0.504 253 R N 2.056 122.446 120.500 -0.183 0.000 2.629 253 R HA 0.407 4.747 4.340 0.001 0.000 0.275 253 R C -3.212 172.869 176.300 -0.365 0.000 1.719 253 R CA -1.797 54.215 56.100 -0.148 0.000 1.472 253 R CB 0.740 31.086 30.300 0.077 0.000 1.237 253 R HN 0.311 nan 8.270 nan 0.000 0.589 254 P HA -0.001 nan 4.420 nan 0.000 0.268 254 P C -1.053 175.498 177.300 -1.249 0.000 1.205 254 P CA 0.222 62.688 63.100 -1.057 0.000 0.771 254 P CB 0.418 31.393 31.700 -1.208 0.000 0.858 255 H N 1.776 120.259 119.070 -0.978 0.000 2.947 255 H HA 0.523 5.080 4.556 0.001 0.000 0.354 255 H C -1.775 173.380 175.328 -0.289 0.000 1.085 255 H CA -0.869 54.816 56.048 -0.605 0.000 1.253 255 H CB 0.793 30.471 29.762 -0.139 0.000 1.757 255 H HN 0.166 nan 8.280 nan 0.000 0.523 256 L N 5.139 126.026 121.223 -0.561 0.000 2.264 256 L HA 0.397 4.737 4.340 0.001 0.000 0.287 256 L C -0.504 176.239 176.870 -0.212 0.000 1.039 256 L CA -0.047 54.742 54.840 -0.086 0.000 0.829 256 L CB 0.704 42.740 42.059 -0.039 0.000 1.211 256 L HN 0.780 nan 8.230 nan 0.000 0.427 257 T N 4.568 119.227 114.554 0.175 0.000 2.784 257 T HA 0.438 4.788 4.350 0.001 0.000 0.291 257 T C 1.160 175.951 174.700 0.152 0.000 0.942 257 T CA 0.613 62.875 62.100 0.269 0.000 1.161 257 T CB 0.306 69.367 68.868 0.321 0.000 0.885 257 T HN 1.028 nan 8.240 nan 0.000 0.534 258 G N 2.251 111.086 108.800 0.058 0.000 2.194 258 G HA2 -0.082 3.878 3.960 0.001 0.000 0.236 258 G HA3 -0.082 3.878 3.960 0.001 0.000 0.236 258 G C 0.354 175.301 174.900 0.078 0.000 0.987 258 G CA -0.102 44.986 45.100 -0.019 0.000 0.635 258 G HN 1.131 nan 8.290 nan 0.000 0.520 259 G N -1.403 107.369 108.800 -0.045 0.000 3.243 259 G HA2 0.787 4.748 3.960 0.001 0.000 0.248 259 G HA3 0.787 4.748 3.960 0.001 0.000 0.248 259 G C -0.806 173.556 174.900 -0.897 0.000 1.267 259 G CA -0.058 44.852 45.100 -0.317 0.000 0.906 259 G HN 0.640 nan 8.290 nan 0.000 0.592 260 H N -2.612 115.965 119.070 -0.822 0.000 2.905 260 H HA 0.556 5.113 4.556 0.001 0.000 0.280 260 H C -0.161 174.914 175.328 -0.422 0.000 1.445 260 H CA -0.161 55.670 56.048 -0.361 0.000 1.165 260 H CB 1.540 31.242 29.762 -0.100 0.000 1.857 260 H HN 0.804 nan 8.280 nan 0.000 0.567 261 G N 0.212 108.993 108.800 -0.032 0.000 2.655 261 G HA2 0.166 4.127 3.960 0.001 0.000 0.334 261 G HA3 0.166 4.127 3.960 0.001 0.000 0.334 261 G C -0.252 174.544 174.900 -0.173 0.000 1.099 261 G CA -0.381 44.501 45.100 -0.363 0.000 1.075 261 G HN 0.547 nan 8.290 nan 0.000 0.463 262 D N 1.144 121.553 120.400 0.016 0.000 2.104 262 D HA -0.078 4.562 4.640 0.001 0.000 0.194 262 D C -0.117 175.817 176.300 -0.609 0.000 0.994 262 D CA 1.621 55.510 54.000 -0.186 0.000 0.830 262 D CB 0.111 40.898 40.800 -0.022 0.000 0.959 262 D HN 0.498 nan 8.370 nan 0.000 0.452 263 Y N -0.935 119.264 120.300 -0.169 0.000 2.373 263 Y HA 0.460 5.010 4.550 0.001 0.000 0.336 263 Y C -0.467 175.116 175.900 -0.529 0.000 0.979 263 Y CA -0.901 56.945 58.100 -0.424 0.000 1.080 263 Y CB 2.339 40.439 38.460 -0.601 0.000 1.190 263 Y HN -0.415 nan 8.280 nan 0.000 0.446 264 V N 2.728 122.353 119.914 -0.483 0.000 2.482 264 V HA 0.208 4.328 4.120 0.001 0.000 0.295 264 V C -1.008 174.886 176.094 -0.334 0.000 1.026 264 V CA -1.148 60.882 62.300 -0.449 0.000 0.856 264 V CB 1.454 32.911 31.823 -0.609 0.000 1.001 264 V HN 0.779 nan 8.190 nan 0.000 0.424 265 W N 4.037 125.336 121.300 -0.002 0.000 2.247 265 W HA 0.337 4.998 4.660 0.001 0.000 0.394 265 W C 1.122 177.635 176.519 -0.010 0.000 0.939 265 W CA -0.235 57.131 57.345 0.036 0.000 1.548 265 W CB 0.727 30.254 29.460 0.112 0.000 1.610 265 W HN 0.828 nan 8.180 nan 0.000 0.336 266 A N 1.866 124.760 122.820 0.123 0.000 1.972 266 A HA -0.204 4.116 4.320 0.001 0.000 0.219 266 A C 2.096 179.758 177.584 0.129 0.000 1.169 266 A CA 2.290 54.414 52.037 0.146 0.000 0.635 266 A CB -0.589 18.511 19.000 0.165 0.000 0.810 266 A HN 0.478 nan 8.150 nan 0.000 0.446 267 T N -4.522 110.093 114.554 0.102 0.000 3.113 267 T HA 0.364 4.714 4.350 0.001 0.000 0.256 267 T C 1.482 176.150 174.700 -0.053 0.000 1.131 267 T CA 1.124 63.248 62.100 0.040 0.000 1.074 267 T CB -0.082 68.806 68.868 0.034 0.000 0.944 267 T HN 1.691 nan 8.240 nan 0.000 0.516 268 G N 1.424 110.204 108.800 -0.034 0.000 2.179 268 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 268 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 268 G C -0.054 174.507 174.900 -0.565 0.000 0.977 268 G CA 0.117 45.077 45.100 -0.233 0.000 0.641 268 G HN 0.614 nan 8.290 nan 0.000 0.533 269 K N 0.196 120.376 120.400 -0.367 0.000 2.265 269 K HA 0.551 4.871 4.320 0.001 0.000 0.267 269 K C 0.780 177.266 176.600 -0.190 0.000 0.994 269 K CA -1.118 54.911 56.287 -0.431 0.000 0.860 269 K CB 0.764 33.130 32.500 -0.224 0.000 1.099 269 K HN 0.156 nan 8.250 nan 0.000 0.448 270 F N 0.720 120.588 119.950 -0.137 0.000 2.333 270 F HA -0.146 4.381 4.527 0.000 0.000 0.300 270 F C 1.447 177.291 175.800 0.074 0.000 1.083 270 F CA 0.432 58.342 58.000 -0.150 0.000 1.395 270 F CB 0.118 38.953 39.000 -0.275 0.000 1.056 270 F HN 0.437 nan 8.300 nan 0.000 0.529 271 N N -0.417 118.411 118.700 0.213 0.000 2.398 271 N HA -0.003 4.737 4.740 0.001 0.000 0.188 271 N C -0.007 175.603 175.510 0.166 0.000 1.122 271 N CA 0.521 53.673 53.050 0.170 0.000 0.866 271 N CB 0.005 38.560 38.487 0.114 0.000 0.970 271 N HN -0.003 nan 8.380 nan 0.000 0.462 272 T N 3.072 117.748 114.554 0.203 0.000 2.743 272 T HA 0.304 4.655 4.350 0.001 0.000 0.292 272 T C -2.495 172.354 174.700 0.248 0.000 0.972 272 T CA -1.348 60.857 62.100 0.175 0.000 0.967 272 T CB 1.839 70.789 68.868 0.136 0.000 0.926 272 T HN -0.046 nan 8.240 nan 0.000 0.459 273 P HA 0.081 nan 4.420 nan 0.000 0.263 273 P C -2.299 174.999 177.300 -0.003 0.000 1.175 273 P CA -0.910 62.257 63.100 0.112 0.000 0.761 273 P CB -0.209 31.526 31.700 0.057 0.000 0.794 274 P HA 0.140 nan 4.420 nan 0.000 0.277 274 P C -0.629 176.509 177.300 -0.269 0.000 1.240 274 P CA -0.071 62.722 63.100 -0.513 0.000 0.798 274 P CB 0.836 31.795 31.700 -1.235 0.000 0.979 275 D N 0.039 120.299 120.400 -0.233 0.000 2.329 275 D HA 0.299 4.939 4.640 0.001 0.000 0.246 275 D C 0.156 176.320 176.300 -0.227 0.000 1.111 275 D CA 0.003 53.908 54.000 -0.158 0.000 0.941 275 D CB 1.139 41.883 40.800 -0.092 0.000 1.169 275 D HN 0.203 nan 8.370 nan 0.000 0.441 276 V N -2.530 117.263 119.914 -0.201 0.000 3.001 276 V HA 0.451 4.572 4.120 0.001 0.000 0.314 276 V C -0.419 175.543 176.094 -0.220 0.000 1.099 276 V CA -0.957 61.167 62.300 -0.294 0.000 0.989 276 V CB 2.019 33.640 31.823 -0.337 0.000 1.040 276 V HN 0.498 nan 8.190 nan 0.000 0.434 277 D N 0.237 120.483 120.400 -0.257 0.000 2.772 277 D HA -0.137 4.504 4.640 0.001 0.000 0.233 277 D C 0.211 176.476 176.300 -0.057 0.000 1.143 277 D CA 1.055 54.947 54.000 -0.180 0.000 0.700 277 D CB -0.646 40.046 40.800 -0.179 0.000 1.076 277 D HN 0.800 nan 8.370 nan 0.000 0.430 278 Q N 0.083 119.874 119.800 -0.015 0.000 2.332 278 Q HA 0.117 4.457 4.340 0.001 0.000 0.263 278 Q C 1.759 177.954 176.000 0.325 0.000 0.979 278 Q CA 0.277 56.164 55.803 0.140 0.000 0.885 278 Q CB 0.940 29.757 28.738 0.131 0.000 1.218 278 Q HN 0.606 nan 8.270 nan 0.000 0.405 279 E N 0.796 121.191 120.200 0.326 0.000 2.099 279 E HA 0.048 4.399 4.350 0.001 0.000 0.191 279 E C -0.323 176.484 176.600 0.345 0.000 0.962 279 E CA 0.506 57.103 56.400 0.328 0.000 0.826 279 E CB 0.443 30.300 29.700 0.261 0.000 0.788 279 E HN 0.363 nan 8.360 nan 0.000 0.461 280 T N 1.183 115.920 114.554 0.306 0.000 3.109 280 T HA 0.364 4.715 4.350 0.001 0.000 0.311 280 T C -1.466 173.378 174.700 0.241 0.000 1.011 280 T CA -0.874 61.294 62.100 0.114 0.000 1.026 280 T CB 0.738 69.600 68.868 -0.011 0.000 1.047 280 T HN 0.354 nan 8.240 nan 0.000 0.448 281 W N 2.293 123.637 121.300 0.074 0.000 2.481 281 W HA 0.873 5.533 4.660 0.001 0.000 0.369 281 W C -1.098 175.509 176.519 0.147 0.000 1.235 281 W CA -1.425 55.975 57.345 0.092 0.000 1.344 281 W CB 0.585 30.085 29.460 0.066 0.000 1.360 281 W HN 0.504 nan 8.180 nan 0.000 0.658 282 F N 2.011 122.085 119.950 0.207 0.000 2.518 282 F HA 0.612 5.140 4.527 0.001 0.000 0.323 282 F C -1.089 174.772 175.800 0.100 0.000 1.129 282 F CA -1.707 56.338 58.000 0.076 0.000 0.920 282 F CB 0.952 39.985 39.000 0.054 0.000 1.160 282 F HN 0.244 nan 8.300 nan 0.000 0.440 283 I N 8.417 128.636 120.570 -0.585 0.000 2.410 283 I HA 0.338 4.509 4.170 0.001 0.000 0.286 283 I C -2.360 173.360 176.117 -0.662 0.000 1.009 283 I CA -2.101 58.962 61.300 -0.396 0.000 1.111 283 I CB 2.033 39.925 38.000 -0.181 0.000 1.262 283 I HN 0.369 nan 8.210 nan 0.000 0.443 284 P HA 0.102 nan 4.420 nan 0.000 0.275 284 P C 0.190 177.419 177.300 -0.119 0.000 1.228 284 P CA -0.056 62.886 63.100 -0.263 0.000 0.786 284 P CB 0.888 32.594 31.700 0.010 0.000 0.927 285 G N 0.884 109.642 108.800 -0.070 0.000 2.321 285 G HA2 0.281 4.241 3.960 0.001 0.000 0.237 285 G HA3 0.281 4.241 3.960 0.001 0.000 0.237 285 G C 1.030 175.949 174.900 0.032 0.000 1.282 285 G CA 0.367 45.457 45.100 -0.015 0.000 0.886 285 G HN 0.900 nan 8.290 nan 0.000 0.528 286 G N -0.289 108.544 108.800 0.055 0.000 2.141 286 G HA2 0.284 4.245 3.960 0.001 0.000 0.231 286 G HA3 0.284 4.245 3.960 0.001 0.000 0.231 286 G C 0.319 175.351 174.900 0.219 0.000 0.984 286 G CA 0.726 45.926 45.100 0.166 0.000 0.660 286 G HN 2.123 nan 8.290 nan 0.000 0.525 287 A N -1.237 121.645 122.820 0.103 0.000 2.593 287 A HA 1.119 5.440 4.320 0.001 0.000 0.290 287 A C -0.177 177.432 177.584 0.042 0.000 1.126 287 A CA 0.179 52.268 52.037 0.088 0.000 0.695 287 A CB 1.189 20.216 19.000 0.046 0.000 1.290 287 A HN 2.097 nan 8.150 nan 0.000 0.414 288 A N -0.667 122.160 122.820 0.012 0.000 2.413 288 A HA 0.934 5.254 4.320 0.001 0.000 0.307 288 A C 0.073 177.663 177.584 0.009 0.000 1.087 288 A CA -0.075 51.979 52.037 0.030 0.000 0.750 288 A CB 1.578 20.573 19.000 -0.009 0.000 1.296 288 A HN 2.214 nan 8.150 nan 0.000 0.423 289 G N -1.060 107.802 108.800 0.103 0.000 2.730 289 G HA2 0.846 4.806 3.960 0.001 0.000 0.289 289 G HA3 0.846 4.806 3.960 0.001 0.000 0.289 289 G C -0.901 174.123 174.900 0.207 0.000 1.341 289 G CA -0.123 45.060 45.100 0.139 0.000 0.932 289 G HN 1.884 nan 8.290 nan 0.000 0.481 290 A N -1.076 121.898 122.820 0.257 0.000 2.459 290 A HA 0.893 5.213 4.320 0.001 0.000 0.296 290 A C -0.476 177.307 177.584 0.332 0.000 1.039 290 A CA 0.076 52.304 52.037 0.319 0.000 0.698 290 A CB 1.449 20.647 19.000 0.330 0.000 1.261 290 A HN 2.142 nan 8.150 nan 0.000 0.405 291 A N 1.321 124.261 122.820 0.201 0.000 2.365 291 A HA 0.814 5.135 4.320 0.001 0.000 0.318 291 A C -1.278 176.428 177.584 0.204 0.000 1.091 291 A CA -0.421 51.605 52.037 -0.019 0.000 0.763 291 A CB 0.837 19.552 19.000 -0.475 0.000 1.248 291 A HN 1.494 nan 8.150 nan 0.000 0.442 292 F N 2.278 122.286 119.950 0.095 0.000 2.458 292 F HA 0.689 5.216 4.527 0.001 0.000 0.336 292 F C -1.230 174.666 175.800 0.160 0.000 1.114 292 F CA -0.660 57.455 58.000 0.192 0.000 0.987 292 F CB 1.362 40.553 39.000 0.319 0.000 1.130 292 F HN 0.590 nan 8.300 nan 0.000 0.458 293 Y N 3.393 123.591 120.300 -0.170 0.000 2.504 293 Y HA 0.477 5.027 4.550 0.001 0.000 0.344 293 Y C -1.125 174.580 175.900 -0.324 0.000 1.023 293 Y CA -1.006 56.969 58.100 -0.209 0.000 1.020 293 Y CB 2.045 40.243 38.460 -0.438 0.000 1.282 293 Y HN 0.531 nan 8.280 nan 0.000 0.454 294 T N 6.927 121.000 114.554 -0.801 0.000 2.756 294 T HA 0.396 4.747 4.350 0.001 0.000 0.290 294 T C -0.692 173.392 174.700 -1.026 0.000 0.985 294 T CA -0.272 61.463 62.100 -0.610 0.000 0.955 294 T CB -0.246 68.480 68.868 -0.237 0.000 0.930 294 T HN 0.366 nan 8.240 nan 0.000 0.451 295 F N 2.338 121.969 119.950 -0.532 0.000 2.529 295 F HA 0.139 4.666 4.527 0.001 0.000 0.365 295 F C 1.789 177.476 175.800 -0.189 0.000 1.102 295 F CA 0.262 58.064 58.000 -0.330 0.000 1.271 295 F CB 0.768 39.674 39.000 -0.157 0.000 1.120 295 F HN 0.604 nan 8.300 nan 0.000 0.579 296 Q N 0.790 120.645 119.800 0.092 0.000 2.211 296 Q HA 0.165 4.505 4.340 0.001 0.000 0.242 296 Q C -0.357 175.679 176.000 0.060 0.000 0.825 296 Q CA 0.026 55.853 55.803 0.040 0.000 0.951 296 Q CB 1.081 29.808 28.738 -0.017 0.000 1.130 296 Q HN 0.553 nan 8.270 nan 0.000 0.496 297 Q N 0.935 120.863 119.800 0.214 0.000 2.372 297 Q HA 0.447 4.788 4.340 0.001 0.000 0.273 297 Q C -2.581 173.646 176.000 0.378 0.000 1.078 297 Q CA -1.839 54.056 55.803 0.153 0.000 0.806 297 Q CB 2.680 31.441 28.738 0.039 0.000 1.332 297 Q HN -0.009 nan 8.270 nan 0.000 0.435 298 P HA 0.603 nan 4.420 nan 0.000 0.281 298 P C -0.092 177.443 177.300 0.391 0.000 1.281 298 P CA 0.104 63.408 63.100 0.340 0.000 0.811 298 P CB 1.348 33.207 31.700 0.266 0.000 1.154 299 G N -0.755 108.222 108.800 0.296 0.000 2.373 299 G HA2 -0.069 3.891 3.960 0.001 0.000 0.634 299 G HA3 -0.069 3.891 3.960 0.001 0.000 0.634 299 G C -1.377 173.669 174.900 0.244 0.000 1.267 299 G CA -0.475 44.752 45.100 0.212 0.000 1.008 299 G HN 0.700 nan 8.290 nan 0.000 0.497 300 I N 0.069 120.710 120.570 0.117 0.000 2.396 300 I HA 0.711 4.881 4.170 0.001 0.000 0.292 300 I C -0.761 175.427 176.117 0.118 0.000 0.999 300 I CA -1.017 60.357 61.300 0.122 0.000 1.310 300 I CB 0.597 38.568 38.000 -0.048 0.000 1.404 300 I HN 0.493 nan 8.210 nan 0.000 0.496 301 Y N 5.671 126.061 120.300 0.149 0.000 2.409 301 Y HA 0.647 5.197 4.550 0.001 0.000 0.343 301 Y C 0.315 176.388 175.900 0.289 0.000 0.973 301 Y CA -0.743 57.501 58.100 0.241 0.000 1.064 301 Y CB 1.959 40.632 38.460 0.356 0.000 1.207 301 Y HN 0.609 nan 8.280 nan 0.000 0.452 302 A N 2.584 125.663 122.820 0.432 0.000 2.304 302 A HA 0.611 4.931 4.320 0.001 0.000 0.301 302 A C -1.977 175.936 177.584 0.549 0.000 1.132 302 A CA -0.484 51.861 52.037 0.513 0.000 0.819 302 A CB 0.412 19.680 19.000 0.446 0.000 1.094 302 A HN 0.701 nan 8.150 nan 0.000 0.492 303 Y N 2.119 122.656 120.300 0.395 0.000 2.326 303 Y HA 0.515 5.066 4.550 0.001 0.000 0.329 303 Y C -0.509 175.569 175.900 0.297 0.000 0.973 303 Y CA -0.706 57.591 58.100 0.329 0.000 1.162 303 Y CB 1.651 40.350 38.460 0.398 0.000 1.147 303 Y HN 0.892 nan 8.280 nan 0.000 0.456 304 V N 2.721 122.531 119.914 -0.172 0.000 3.160 304 V HA 0.596 4.716 4.120 0.001 0.000 0.310 304 V C -1.107 174.875 176.094 -0.187 0.000 1.181 304 V CA -1.183 61.044 62.300 -0.121 0.000 1.047 304 V CB 2.017 33.698 31.823 -0.237 0.000 1.068 304 V HN 0.810 nan 8.190 nan 0.000 0.441 305 N N 1.060 119.692 118.700 -0.112 0.000 2.408 305 N HA 0.150 4.891 4.740 0.001 0.000 0.257 305 N C 0.387 175.810 175.510 -0.146 0.000 1.064 305 N CA 0.005 52.990 53.050 -0.108 0.000 0.952 305 N CB 0.375 38.801 38.487 -0.102 0.000 1.093 305 N HN 0.953 nan 8.380 nan 0.000 0.490 306 H N 3.031 122.001 119.070 -0.168 0.000 2.611 306 H HA -0.003 4.553 4.556 0.001 0.000 0.283 306 H C -0.300 174.975 175.328 -0.088 0.000 1.075 306 H CA 0.220 56.187 56.048 -0.134 0.000 1.184 306 H CB -0.098 29.565 29.762 -0.165 0.000 1.294 306 H HN 0.527 nan 8.280 nan 0.000 0.619 307 N N 1.337 120.035 118.700 -0.004 0.000 2.469 307 N HA -0.007 4.734 4.740 0.001 0.000 0.239 307 N C 1.084 176.553 175.510 -0.069 0.000 1.053 307 N CA -0.236 52.818 53.050 0.006 0.000 0.937 307 N CB 0.412 38.896 38.487 -0.004 0.000 1.163 307 N HN 0.295 nan 8.380 nan 0.000 0.509 308 L N 3.497 124.685 121.223 -0.059 0.000 2.261 308 L HA -0.135 4.205 4.340 0.001 0.000 0.216 308 L C 1.893 178.778 176.870 0.025 0.000 1.114 308 L CA 0.888 55.709 54.840 -0.032 0.000 0.777 308 L CB -0.162 41.919 42.059 0.037 0.000 0.910 308 L HN 0.578 nan 8.230 nan 0.000 0.440 309 I N -0.353 120.214 120.570 -0.005 0.000 2.286 309 I HA -0.224 3.946 4.170 0.001 0.000 0.245 309 I C 2.400 178.477 176.117 -0.067 0.000 1.104 309 I CA 1.201 62.495 61.300 -0.009 0.000 1.397 309 I CB -0.253 37.739 38.000 -0.013 0.000 1.072 309 I HN 0.243 nan 8.210 nan 0.000 0.417 310 E N 1.086 121.225 120.200 -0.102 0.000 2.110 310 E HA -0.204 4.147 4.350 0.001 0.000 0.193 310 E C 2.334 178.778 176.600 -0.261 0.000 0.988 310 E CA 1.309 57.614 56.400 -0.157 0.000 0.804 310 E CB -0.162 29.454 29.700 -0.140 0.000 0.745 310 E HN 0.521 nan 8.360 nan 0.000 0.458 311 A N 0.483 123.099 122.820 -0.340 0.000 1.872 311 A HA -0.089 4.231 4.320 0.001 0.000 0.214 311 A C 1.706 178.874 177.584 -0.693 0.000 1.187 311 A CA 1.068 52.734 52.037 -0.618 0.000 0.614 311 A CB -0.453 18.043 19.000 -0.840 0.000 0.826 311 A HN 0.202 nan 8.150 nan 0.000 0.442 312 F N -1.230 118.640 119.950 -0.133 0.000 2.731 312 F HA 0.193 4.721 4.527 0.001 0.000 0.298 312 F C 2.241 177.987 175.800 -0.089 0.000 1.106 312 F CA 0.274 58.214 58.000 -0.101 0.000 1.329 312 F CB 0.554 39.504 39.000 -0.084 0.000 1.100 312 F HN 0.120 nan 8.300 nan 0.000 0.592 313 E N -0.445 119.768 120.200 0.021 0.000 2.256 313 E HA 0.138 4.489 4.350 0.001 0.000 0.198 313 E C 1.767 178.323 176.600 -0.073 0.000 0.908 313 E CA 0.500 56.894 56.400 -0.010 0.000 0.915 313 E CB 0.124 29.815 29.700 -0.015 0.000 0.890 313 E HN 0.213 nan 8.360 nan 0.000 0.484 314 L N -0.513 120.639 121.223 -0.119 0.000 2.529 314 L HA 0.266 4.607 4.340 0.001 0.000 0.223 314 L C 1.423 178.195 176.870 -0.164 0.000 1.113 314 L CA 1.156 55.902 54.840 -0.156 0.000 0.861 314 L CB 0.083 42.046 42.059 -0.159 0.000 1.012 314 L HN 0.306 nan 8.230 nan 0.000 0.461 315 G N -1.211 107.462 108.800 -0.212 0.000 2.184 315 G HA2 -0.170 3.791 3.960 0.001 0.000 0.206 315 G HA3 -0.170 3.791 3.960 0.001 0.000 0.206 315 G C 0.650 175.270 174.900 -0.467 0.000 0.995 315 G CA -0.039 44.908 45.100 -0.255 0.000 0.651 315 G HN 0.491 nan 8.290 nan 0.000 0.511 316 A N 0.185 122.641 122.820 -0.606 0.000 3.063 316 A HA 0.835 5.155 4.320 0.001 0.000 0.263 316 A C 0.733 177.696 177.584 -1.036 0.000 1.736 316 A CA 1.251 52.644 52.037 -1.072 0.000 1.408 316 A CB -0.690 17.851 19.000 -0.765 0.000 1.108 316 A HN 2.072 nan 8.150 nan 0.000 0.621 317 A N 0.387 122.737 122.820 -0.783 0.000 2.488 317 A HA 0.837 5.158 4.320 0.001 0.000 0.298 317 A C -0.247 177.337 177.584 -0.000 0.000 1.044 317 A CA 0.175 52.024 52.037 -0.314 0.000 0.693 317 A CB 1.135 19.848 19.000 -0.477 0.000 1.272 317 A HN 1.751 nan 8.150 nan 0.000 0.402 318 A N 1.463 124.455 122.820 0.286 0.000 2.437 318 A HA 0.926 5.247 4.320 0.001 0.000 0.292 318 A C -0.752 176.969 177.584 0.228 0.000 1.173 318 A CA -0.537 51.607 52.037 0.177 0.000 0.785 318 A CB 1.035 20.175 19.000 0.234 0.000 1.351 318 A HN 0.970 nan 8.150 nan 0.000 0.431 319 H N -1.382 117.707 119.070 0.031 0.000 2.747 319 H HA 0.607 5.164 4.556 0.001 0.000 0.371 319 H C -1.820 173.442 175.328 -0.109 0.000 1.161 319 H CA -0.408 55.689 56.048 0.082 0.000 1.167 319 H CB 2.046 31.852 29.762 0.072 0.000 1.732 319 H HN 0.502 nan 8.280 nan 0.000 0.544 320 F N 1.238 121.313 119.950 0.208 0.000 2.520 320 F HA 0.370 4.897 4.527 0.001 0.000 0.322 320 F C -0.237 175.606 175.800 0.072 0.000 1.103 320 F CA -0.740 57.283 58.000 0.038 0.000 0.926 320 F CB 1.828 40.819 39.000 -0.015 0.000 1.154 320 F HN 0.177 nan 8.300 nan 0.000 0.453 321 K N 3.218 123.713 120.400 0.158 0.000 2.394 321 K HA 0.647 4.967 4.320 0.001 0.000 0.260 321 K C -1.447 175.185 176.600 0.054 0.000 0.967 321 K CA -0.647 55.713 56.287 0.121 0.000 0.855 321 K CB 2.128 34.673 32.500 0.076 0.000 1.101 321 K HN 0.318 nan 8.250 nan 0.000 0.433 322 V N 2.483 122.438 119.914 0.069 0.000 2.495 322 V HA 0.308 4.428 4.120 0.001 0.000 0.298 322 V C 0.367 176.496 176.094 0.058 0.000 1.031 322 V CA -0.864 61.411 62.300 -0.042 0.000 0.871 322 V CB 1.641 33.366 31.823 -0.163 0.000 0.988 322 V HN 0.894 nan 8.190 nan 0.000 0.432 323 T N 0.987 115.560 114.554 0.032 0.000 2.927 323 T HA 0.916 5.267 4.350 0.001 0.000 0.281 323 T C 0.234 174.980 174.700 0.076 0.000 0.998 323 T CA 0.111 62.248 62.100 0.063 0.000 1.019 323 T CB 1.733 70.630 68.868 0.048 0.000 1.061 323 T HN 1.845 nan 8.240 nan 0.000 0.518 324 G N 0.263 109.117 108.800 0.090 0.000 2.347 324 G HA2 0.155 4.115 3.960 0.001 0.000 0.341 324 G HA3 0.155 4.115 3.960 0.001 0.000 0.341 324 G C -1.484 173.491 174.900 0.124 0.000 1.287 324 G CA -1.041 44.116 45.100 0.094 0.000 0.984 324 G HN 0.880 nan 8.290 nan 0.000 0.526 325 E N -0.074 120.194 120.200 0.114 0.000 2.249 325 E HA 0.234 4.584 4.350 0.001 0.000 0.280 325 E C -0.182 176.525 176.600 0.178 0.000 1.016 325 E CA -0.677 55.807 56.400 0.141 0.000 0.830 325 E CB 1.485 31.244 29.700 0.098 0.000 1.081 325 E HN 0.493 nan 8.360 nan 0.000 0.395 326 W N 4.094 125.427 121.300 0.055 0.000 2.190 326 W HA 0.061 4.722 4.660 0.001 0.000 0.330 326 W C -0.387 176.165 176.519 0.055 0.000 1.299 326 W CA -0.114 57.266 57.345 0.059 0.000 1.215 326 W CB 0.773 30.261 29.460 0.046 0.000 1.147 326 W HN 0.417 nan 8.180 nan 0.000 0.563 327 N N 4.433 122.645 118.700 -0.814 0.000 2.501 327 N HA 0.026 4.766 4.740 0.001 0.000 0.245 327 N C 0.326 175.510 175.510 -0.542 0.000 0.974 327 N CA -0.022 52.727 53.050 -0.501 0.000 0.941 327 N CB 0.578 38.834 38.487 -0.386 0.000 1.122 327 N HN 0.402 nan 8.380 nan 0.000 0.507 328 D N 1.477 121.821 120.400 -0.094 0.000 2.312 328 D HA -0.135 4.505 4.640 0.001 0.000 0.211 328 D C 0.689 177.016 176.300 0.045 0.000 0.964 328 D CA 0.622 54.694 54.000 0.120 0.000 0.877 328 D CB 0.521 41.453 40.800 0.220 0.000 0.924 328 D HN 0.614 nan 8.370 nan 0.000 0.515 329 D N 0.899 121.286 120.400 -0.022 0.000 2.103 329 D HA -0.076 4.564 4.640 0.001 0.000 0.199 329 D C 2.315 178.600 176.300 -0.024 0.000 0.978 329 D CA 0.584 54.577 54.000 -0.012 0.000 0.829 329 D CB -0.100 40.686 40.800 -0.023 0.000 0.981 329 D HN 0.149 nan 8.370 nan 0.000 0.464 330 L N -1.021 120.151 121.223 -0.085 0.000 2.093 330 L HA 0.036 4.377 4.340 0.001 0.000 0.208 330 L C 1.271 178.126 176.870 -0.025 0.000 1.085 330 L CA 0.553 55.348 54.840 -0.075 0.000 0.755 330 L CB -0.082 41.892 42.059 -0.142 0.000 0.904 330 L HN 0.171 nan 8.230 nan 0.000 0.435 331 M N -1.465 118.128 119.600 -0.012 0.000 2.373 331 M HA 0.308 4.788 4.480 0.001 0.000 0.290 331 M C -1.485 175.038 176.300 0.372 0.000 1.143 331 M CA -0.126 55.275 55.300 0.168 0.000 0.949 331 M CB 2.347 35.090 32.600 0.238 0.000 1.756 331 M HN -0.255 nan 8.290 nan 0.000 0.494 332 T N 1.306 116.036 114.554 0.294 0.000 2.932 332 T HA 0.389 4.740 4.350 0.001 0.000 0.318 332 T C -1.611 173.180 174.700 0.152 0.000 1.265 332 T CA -0.382 61.888 62.100 0.283 0.000 1.036 332 T CB 1.907 70.906 68.868 0.218 0.000 1.209 332 T HN 0.648 nan 8.240 nan 0.000 0.484 333 S N 3.140 118.892 115.700 0.087 0.000 2.473 333 S HA 0.305 4.776 4.470 0.001 0.000 0.312 333 S C 1.485 176.103 174.600 0.031 0.000 1.087 333 S CA -0.647 57.573 58.200 0.034 0.000 1.077 333 S CB -0.233 62.954 63.200 -0.022 0.000 1.065 333 S HN 0.537 nan 8.310 nan 0.000 0.510 334 V N 4.832 124.769 119.914 0.039 0.000 2.343 334 V HA -0.003 4.117 4.120 0.001 0.000 0.247 334 V C 0.788 176.892 176.094 0.017 0.000 1.051 334 V CA 1.309 63.628 62.300 0.031 0.000 1.036 334 V CB -0.424 31.418 31.823 0.032 0.000 0.654 334 V HN 0.734 nan 8.190 nan 0.000 0.451 335 L N 0.132 121.362 121.223 0.012 0.000 2.406 335 L HA 0.758 5.098 4.340 0.001 0.000 0.270 335 L C -0.051 176.817 176.870 -0.004 0.000 0.982 335 L CA -0.485 54.357 54.840 0.003 0.000 0.843 335 L CB 0.943 43.005 42.059 0.005 0.000 1.225 335 L HN 0.048 nan 8.230 nan 0.000 0.412 336 A N 5.679 128.491 122.820 -0.012 0.000 2.425 336 A HA 0.588 4.908 4.320 0.001 0.000 0.242 336 A C -2.186 175.387 177.584 -0.018 0.000 1.077 336 A CA -0.969 51.055 52.037 -0.022 0.000 0.781 336 A CB -0.723 18.258 19.000 -0.032 0.000 1.020 336 A HN 0.684 nan 8.150 nan 0.000 0.494 337 P HA 0.039 nan 4.420 nan 0.000 0.255 337 P C -0.363 176.927 177.300 -0.016 0.000 1.151 337 P CA 1.149 64.238 63.100 -0.018 0.000 0.767 337 P CB 0.115 31.802 31.700 -0.023 0.000 0.736 338 S N 1.483 117.175 115.700 -0.012 0.000 2.588 338 S HA 0.713 5.183 4.470 0.001 0.000 0.269 338 S C 0.119 174.714 174.600 -0.009 0.000 1.157 338 S CA -0.740 57.453 58.200 -0.011 0.000 0.824 338 S CB 1.172 64.366 63.200 -0.010 0.000 1.126 338 S HN 0.455 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925