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 2ppc_1_B 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 PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 0.000 177.604 177.584 0.033 0.000 1.274 4 A CA 0.000 52.075 52.037 0.064 0.000 0.836 4 A CB 0.000 19.067 19.000 0.112 0.000 0.831 5 T N -0.181 114.378 114.554 0.008 0.000 2.849 5 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 5 T C 1.544 176.223 174.700 -0.035 0.000 1.004 5 T CA 0.292 62.387 62.100 -0.008 0.000 1.021 5 T CB 1.341 70.203 68.868 -0.010 0.000 1.013 5 T HN 2.034 nan 8.240 nan 0.000 0.527 6 A N 1.230 124.027 122.820 -0.038 0.000 1.917 6 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 6 A C 2.643 180.186 177.584 -0.067 0.000 1.182 6 A CA 2.143 54.145 52.037 -0.059 0.000 0.633 6 A CB -1.605 17.369 19.000 -0.043 0.000 0.819 6 A HN 1.262 nan 8.150 nan 0.000 0.448 7 A N -0.381 122.410 122.820 -0.047 0.000 1.877 7 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 7 A C 1.926 179.479 177.584 -0.051 0.000 1.186 7 A CA 1.761 53.772 52.037 -0.044 0.000 0.620 7 A CB -0.554 18.428 19.000 -0.029 0.000 0.822 7 A HN 0.636 nan 8.150 nan 0.000 0.443 8 E N -0.314 119.859 120.200 -0.046 0.000 2.077 8 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 8 E C 1.854 178.408 176.600 -0.077 0.000 0.989 8 E CA 1.262 57.637 56.400 -0.042 0.000 0.800 8 E CB -0.286 29.404 29.700 -0.017 0.000 0.746 8 E HN 0.713 nan 8.360 nan 0.000 0.452 9 I N 1.050 121.541 120.570 -0.132 0.000 2.226 9 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 9 I C 2.505 178.499 176.117 -0.205 0.000 1.100 9 I CA 0.910 62.053 61.300 -0.262 0.000 1.374 9 I CB -0.325 37.417 38.000 -0.430 0.000 1.057 9 I HN 0.083 nan 8.210 nan 0.000 0.413 10 A N 0.780 123.514 122.820 -0.143 0.000 1.978 10 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 10 A C 2.425 179.959 177.584 -0.083 0.000 1.170 10 A CA 1.849 53.822 52.037 -0.107 0.000 0.636 10 A CB -0.693 18.259 19.000 -0.079 0.000 0.810 10 A HN 0.451 nan 8.150 nan 0.000 0.448 11 A N -0.870 121.907 122.820 -0.072 0.000 2.167 11 A HA 0.387 4.707 4.320 -0.000 0.000 0.214 11 A C 0.950 178.505 177.584 -0.048 0.000 1.151 11 A CA -0.080 51.926 52.037 -0.052 0.000 0.735 11 A CB -0.365 18.612 19.000 -0.039 0.000 0.802 11 A HN 0.447 nan 8.150 nan 0.000 0.467 12 L N 0.719 121.904 121.223 -0.062 0.000 2.452 12 L HA 0.231 4.571 4.340 -0.000 0.000 0.267 12 L C -2.155 174.689 176.870 -0.042 0.000 1.188 12 L CA -1.925 52.889 54.840 -0.042 0.000 0.821 12 L CB 0.136 42.172 42.059 -0.039 0.000 1.102 12 L HN 0.051 nan 8.230 nan 0.000 0.470 13 P HA 0.165 nan 4.420 nan 0.000 0.269 13 P C -0.949 176.326 177.300 -0.041 0.000 1.209 13 P CA -0.269 62.811 63.100 -0.033 0.000 0.776 13 P CB 0.562 32.247 31.700 -0.025 0.000 0.876 14 R N 1.630 122.098 120.500 -0.053 0.000 2.474 14 R HA 0.502 4.842 4.340 -0.000 0.000 0.295 14 R C -0.265 175.989 176.300 -0.076 0.000 0.980 14 R CA -0.443 55.615 56.100 -0.069 0.000 0.934 14 R CB 1.032 31.287 30.300 -0.074 0.000 1.101 14 R HN 0.427 nan 8.270 nan 0.000 0.469 15 Q N 1.945 121.682 119.800 -0.105 0.000 2.290 15 Q HA 0.325 4.665 4.340 -0.000 0.000 0.269 15 Q C -1.342 174.535 176.000 -0.205 0.000 1.016 15 Q CA -0.948 54.780 55.803 -0.125 0.000 0.754 15 Q CB 1.347 30.024 28.738 -0.102 0.000 1.247 15 Q HN 0.275 nan 8.270 nan 0.000 0.451 16 K N 2.515 122.804 120.400 -0.185 0.000 2.258 16 K HA 0.421 4.741 4.320 -0.000 0.000 0.284 16 K C -1.494 174.942 176.600 -0.274 0.000 1.051 16 K CA -0.276 55.871 56.287 -0.233 0.000 0.923 16 K CB 1.176 33.588 32.500 -0.146 0.000 1.046 16 K HN 0.405 nan 8.250 nan 0.000 0.474 17 V N 4.155 123.807 119.914 -0.437 0.000 2.513 17 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 17 V C -0.606 175.346 176.094 -0.237 0.000 1.035 17 V CA -0.866 61.176 62.300 -0.430 0.000 0.889 17 V CB 1.592 32.912 31.823 -0.839 0.000 0.988 17 V HN 0.766 nan 8.190 nan 0.000 0.440 18 E N 3.733 123.863 120.200 -0.116 0.000 2.167 18 E HA 0.464 4.814 4.350 -0.000 0.000 0.284 18 E C -0.535 176.102 176.600 0.061 0.000 1.016 18 E CA -0.078 56.317 56.400 -0.009 0.000 0.817 18 E CB 1.045 30.753 29.700 0.013 0.000 1.080 18 E HN 0.487 nan 8.360 nan 0.000 0.397 19 L N 2.885 124.184 121.223 0.127 0.000 2.452 19 L HA 0.343 4.683 4.340 -0.000 0.000 0.267 19 L C 0.075 177.067 176.870 0.202 0.000 1.188 19 L CA -0.568 54.400 54.840 0.213 0.000 0.821 19 L CB 0.535 42.727 42.059 0.221 0.000 1.102 19 L HN 0.345 nan 8.230 nan 0.000 0.470 20 V N -1.860 118.205 119.914 0.252 0.000 2.960 20 V HA 0.511 4.631 4.120 -0.000 0.000 0.315 20 V C -0.713 175.527 176.094 0.244 0.000 1.087 20 V CA -1.082 61.351 62.300 0.222 0.000 0.982 20 V CB 1.976 33.934 31.823 0.225 0.000 1.039 20 V HN 0.541 nan 8.190 nan 0.000 0.437 21 D N 3.315 123.854 120.400 0.232 0.000 2.389 21 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 21 D C -2.487 173.977 176.300 0.273 0.000 1.128 21 D CA -1.078 53.060 54.000 0.229 0.000 0.884 21 D CB 1.062 41.977 40.800 0.191 0.000 1.194 21 D HN 0.515 nan 8.370 nan 0.000 0.441 22 P HA 0.037 nan 4.420 nan 0.000 0.268 22 P C -1.861 175.429 177.300 -0.017 0.000 1.208 22 P CA -0.800 62.364 63.100 0.105 0.000 0.777 22 P CB 0.163 31.877 31.700 0.023 0.000 0.875 23 P HA 0.068 nan 4.420 nan 0.000 0.257 23 P C -0.292 176.924 177.300 -0.140 0.000 1.281 23 P CA 0.274 63.223 63.100 -0.250 0.000 0.826 23 P CB 0.087 31.534 31.700 -0.422 0.000 1.237 24 F N -0.037 120.023 119.950 0.182 0.000 2.378 24 F HA 0.291 4.818 4.527 0.000 0.000 0.319 24 F C 1.074 176.954 175.800 0.132 0.000 1.155 24 F CA -0.583 57.501 58.000 0.140 0.000 1.157 24 F CB 0.541 39.608 39.000 0.111 0.000 1.252 24 F HN -0.367 nan 8.300 nan 0.000 0.550 25 V N 0.365 120.452 119.914 0.288 0.000 2.709 25 V HA 0.196 4.316 4.120 -0.000 0.000 0.308 25 V C -0.144 176.061 176.094 0.186 0.000 1.062 25 V CA -1.105 61.290 62.300 0.159 0.000 0.901 25 V CB 1.528 33.377 31.823 0.044 0.000 1.003 25 V HN 0.804 nan 8.190 nan 0.000 0.425 26 H N 2.856 122.064 119.070 0.229 0.000 2.929 26 H HA 0.415 4.971 4.556 0.000 0.000 0.358 26 H C 0.302 175.812 175.328 0.304 0.000 1.111 26 H CA 0.037 56.221 56.048 0.226 0.000 1.409 26 H CB 0.865 30.759 29.762 0.219 0.000 1.373 26 H HN 0.825 nan 8.280 nan 0.000 0.610 27 A N 3.766 126.811 122.820 0.374 0.000 2.567 27 A HA 0.104 4.424 4.320 -0.000 0.000 0.240 27 A C 0.196 178.025 177.584 0.408 0.000 1.053 27 A CA 0.657 52.852 52.037 0.262 0.000 0.755 27 A CB -0.462 18.631 19.000 0.156 0.000 0.978 27 A HN 1.041 nan 8.150 nan 0.000 0.507 28 H N -0.378 118.778 119.070 0.144 0.000 2.981 28 H HA 0.664 5.220 4.556 -0.000 0.000 0.327 28 H C -1.002 174.397 175.328 0.118 0.000 1.342 28 H CA -0.332 55.812 56.048 0.159 0.000 1.123 28 H CB 0.695 30.521 29.762 0.108 0.000 1.851 28 H HN 0.750 nan 8.280 nan 0.000 0.531 29 S N 0.287 116.104 115.700 0.195 0.000 2.509 29 S HA 0.212 4.682 4.470 -0.000 0.000 0.297 29 S C 0.735 175.488 174.600 0.254 0.000 1.118 29 S CA -0.783 57.471 58.200 0.090 0.000 1.074 29 S CB 2.757 65.995 63.200 0.062 0.000 1.038 29 S HN 0.716 nan 8.310 nan 0.000 0.498 30 Q N 0.904 120.746 119.800 0.070 0.000 2.016 30 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 30 Q C 0.128 176.251 176.000 0.205 0.000 0.978 30 Q CA 1.062 56.918 55.803 0.087 0.000 0.833 30 Q CB -0.126 28.478 28.738 -0.223 0.000 0.895 30 Q HN 0.647 nan 8.270 nan 0.000 0.427 31 V N 1.564 121.503 119.914 0.042 0.000 2.498 31 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 31 V C 0.006 175.987 176.094 -0.188 0.000 1.048 31 V CA -0.648 61.636 62.300 -0.027 0.000 0.967 31 V CB 1.017 32.807 31.823 -0.055 0.000 0.988 31 V HN 0.275 nan 8.190 nan 0.000 0.473 32 A N 4.896 127.444 122.820 -0.452 0.000 2.540 32 A HA 0.221 4.541 4.320 -0.000 0.000 0.239 32 A C 0.423 177.834 177.584 -0.288 0.000 1.061 32 A CA -0.132 51.482 52.037 -0.705 0.000 0.758 32 A CB -0.058 18.579 19.000 -0.604 0.000 0.991 32 A HN 0.862 nan 8.150 nan 0.000 0.502 33 E N 2.068 122.139 120.200 -0.215 0.000 2.046 33 E HA 0.475 4.825 4.350 -0.000 0.000 0.279 33 E C 0.665 177.213 176.600 -0.086 0.000 0.989 33 E CA 0.307 56.642 56.400 -0.108 0.000 0.798 33 E CB 0.691 30.352 29.700 -0.064 0.000 1.086 33 E HN 1.343 nan 8.360 nan 0.000 0.399 34 G N 2.680 111.437 108.800 -0.071 0.000 2.681 34 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 34 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 34 G C 0.274 175.145 174.900 -0.048 0.000 1.353 34 G CA -0.708 44.362 45.100 -0.049 0.000 0.872 34 G HN 0.709 nan 8.290 nan 0.000 0.557 35 G N -0.234 108.550 108.800 -0.027 0.000 2.563 35 G HA2 0.668 4.628 3.960 -0.000 0.000 0.283 35 G HA3 0.668 4.628 3.960 -0.000 0.000 0.283 35 G C -2.121 172.778 174.900 -0.002 0.000 1.309 35 G CA -0.237 44.854 45.100 -0.014 0.000 1.022 35 G HN 0.708 nan 8.290 nan 0.000 0.501 36 P HA 0.132 nan 4.420 nan 0.000 0.265 36 P C -0.392 176.948 177.300 0.067 0.000 1.187 36 P CA 0.490 63.620 63.100 0.051 0.000 0.766 36 P CB 0.438 32.191 31.700 0.088 0.000 0.820 37 K N 0.481 120.927 120.400 0.077 0.000 2.444 37 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 37 K C -1.294 175.364 176.600 0.097 0.000 0.993 37 K CA -1.147 55.175 56.287 0.059 0.000 0.847 37 K CB 1.175 33.685 32.500 0.017 0.000 1.340 37 K HN -0.016 nan 8.250 nan 0.000 0.446 38 V N 2.029 121.963 119.914 0.034 0.000 2.334 38 V HA 0.143 4.263 4.120 -0.000 0.000 0.267 38 V C -0.420 175.639 176.094 -0.059 0.000 1.040 38 V CA -0.766 61.538 62.300 0.008 0.000 0.866 38 V CB 1.078 32.861 31.823 -0.066 0.000 1.019 38 V HN 0.478 nan 8.190 nan 0.000 0.468 39 V N 5.465 125.336 119.914 -0.072 0.000 2.383 39 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 39 V C 0.241 176.154 176.094 -0.302 0.000 1.036 39 V CA -0.584 61.600 62.300 -0.193 0.000 0.889 39 V CB 1.229 32.983 31.823 -0.115 0.000 0.985 39 V HN 0.873 nan 8.190 nan 0.000 0.459 40 E N 4.648 124.586 120.200 -0.436 0.000 2.156 40 E HA 0.606 4.956 4.350 -0.000 0.000 0.279 40 E C -1.379 174.891 176.600 -0.549 0.000 0.965 40 E CA -0.244 55.957 56.400 -0.331 0.000 0.789 40 E CB 1.614 31.194 29.700 -0.200 0.000 1.098 40 E HN 0.534 nan 8.360 nan 0.000 0.397 41 F N 0.494 120.400 119.950 -0.074 0.000 2.577 41 F HA 0.452 4.979 4.527 0.000 0.000 0.318 41 F C 0.211 175.994 175.800 -0.028 0.000 1.065 41 F CA -0.743 57.221 58.000 -0.060 0.000 0.929 41 F CB 2.404 41.368 39.000 -0.060 0.000 1.237 41 F HN 0.148 nan 8.300 nan 0.000 0.468 42 T N 3.427 118.092 114.554 0.184 0.000 2.848 42 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 42 T C -0.673 174.102 174.700 0.125 0.000 0.995 42 T CA -0.661 61.512 62.100 0.121 0.000 0.970 42 T CB 1.222 70.134 68.868 0.074 0.000 0.976 42 T HN 0.401 nan 8.240 nan 0.000 0.441 43 M N 2.765 122.434 119.600 0.115 0.000 2.326 43 M HA 0.481 4.961 4.480 -0.000 0.000 0.292 43 M C -1.138 175.242 176.300 0.133 0.000 1.081 43 M CA -1.008 54.370 55.300 0.129 0.000 0.919 43 M CB 2.579 35.261 32.600 0.136 0.000 1.634 43 M HN 0.239 nan 8.290 nan 0.000 0.451 44 V N 4.150 124.133 119.914 0.116 0.000 2.394 44 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 44 V C 0.014 176.152 176.094 0.072 0.000 1.031 44 V CA -0.600 61.752 62.300 0.086 0.000 0.881 44 V CB 1.548 33.408 31.823 0.063 0.000 0.982 44 V HN 0.693 nan 8.190 nan 0.000 0.451 45 I N 4.800 125.384 120.570 0.023 0.000 2.416 45 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 45 I C 0.252 176.305 176.117 -0.106 0.000 1.051 45 I CA 0.089 61.324 61.300 -0.110 0.000 1.375 45 I CB 0.542 38.384 38.000 -0.263 0.000 1.407 45 I HN 0.524 nan 8.210 nan 0.000 0.516 46 E N 6.544 126.672 120.200 -0.120 0.000 2.185 46 E HA 0.291 4.641 4.350 -0.000 0.000 0.261 46 E C -0.928 175.607 176.600 -0.109 0.000 0.879 46 E CA -0.571 55.783 56.400 -0.077 0.000 0.756 46 E CB 1.616 31.299 29.700 -0.029 0.000 1.152 46 E HN 0.494 nan 8.360 nan 0.000 0.416 47 E N 3.062 123.217 120.200 -0.075 0.000 2.180 47 E HA 0.156 4.506 4.350 -0.000 0.000 0.283 47 E C -0.099 176.496 176.600 -0.008 0.000 1.061 47 E CA -0.032 56.339 56.400 -0.048 0.000 0.861 47 E CB 0.650 30.353 29.700 0.004 0.000 1.056 47 E HN 0.294 nan 8.360 nan 0.000 0.407 48 K N 1.896 122.287 120.400 -0.016 0.000 2.527 48 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 48 K C -0.984 175.583 176.600 -0.056 0.000 0.937 48 K CA -1.068 55.209 56.287 -0.017 0.000 0.826 48 K CB 1.676 34.158 32.500 -0.029 0.000 1.359 48 K HN 0.048 nan 8.250 nan 0.000 0.434 49 K N 2.917 123.262 120.400 -0.092 0.000 2.339 49 K HA 0.283 4.603 4.320 -0.000 0.000 0.286 49 K C 0.128 176.628 176.600 -0.166 0.000 1.050 49 K CA -0.309 55.848 56.287 -0.216 0.000 0.956 49 K CB 0.354 32.715 32.500 -0.232 0.000 0.990 49 K HN 0.613 nan 8.250 nan 0.000 0.475 50 I N -1.223 119.223 120.570 -0.206 0.000 2.892 50 I HA 0.501 4.671 4.170 -0.000 0.000 0.306 50 I C -0.695 175.291 176.117 -0.219 0.000 1.078 50 I CA -1.321 59.875 61.300 -0.173 0.000 1.032 50 I CB 1.881 39.794 38.000 -0.144 0.000 1.229 50 I HN 0.094 nan 8.210 nan 0.000 0.435 51 V N 4.628 124.438 119.914 -0.173 0.000 2.435 51 V HA 0.308 4.428 4.120 -0.000 0.000 0.290 51 V C 0.832 176.810 176.094 -0.194 0.000 1.030 51 V CA -0.362 61.830 62.300 -0.180 0.000 0.881 51 V CB 1.513 33.267 31.823 -0.116 0.000 0.983 51 V HN 0.808 nan 8.190 nan 0.000 0.445 52 I N 0.419 120.827 120.570 -0.270 0.000 4.082 52 I HA 0.476 4.646 4.170 -0.000 0.000 0.337 52 I C 0.043 176.073 176.117 -0.145 0.000 1.352 52 I CA -0.101 61.035 61.300 -0.274 0.000 1.097 52 I CB 0.542 38.201 38.000 -0.568 0.000 1.048 52 I HN 0.669 nan 8.210 nan 0.000 0.393 53 D N -1.349 118.992 120.400 -0.100 0.000 2.692 53 D HA 0.185 4.825 4.640 -0.000 0.000 0.303 53 D C -0.279 176.012 176.300 -0.014 0.000 1.278 53 D CA -0.545 53.447 54.000 -0.014 0.000 0.852 53 D CB 0.516 41.361 40.800 0.075 0.000 1.375 53 D HN -0.221 nan 8.370 nan 0.000 0.453 54 D N -0.611 119.792 120.400 0.006 0.000 2.312 54 D HA 0.110 4.750 4.640 -0.000 0.000 0.211 54 D C 1.749 178.055 176.300 0.011 0.000 0.964 54 D CA 1.331 55.333 54.000 0.004 0.000 0.877 54 D CB -0.205 40.600 40.800 0.009 0.000 0.924 54 D HN 0.499 nan 8.370 nan 0.000 0.515 55 A N -0.220 122.617 122.820 0.028 0.000 2.119 55 A HA 0.345 4.665 4.320 -0.000 0.000 0.216 55 A C 1.831 179.427 177.584 0.021 0.000 1.152 55 A CA 1.231 53.292 52.037 0.040 0.000 0.708 55 A CB -0.205 18.847 19.000 0.087 0.000 0.805 55 A HN 0.259 nan 8.150 nan 0.000 0.460 56 G N -1.544 107.253 108.800 -0.005 0.000 2.134 56 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.209 56 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.209 56 G C 0.243 175.110 174.900 -0.056 0.000 0.993 56 G CA 0.160 45.240 45.100 -0.033 0.000 0.669 56 G HN 0.573 nan 8.290 nan 0.000 0.519 57 T N 1.545 116.059 114.554 -0.067 0.000 2.908 57 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 57 T C 0.466 175.024 174.700 -0.237 0.000 1.019 57 T CA 0.659 62.676 62.100 -0.138 0.000 1.152 57 T CB 0.938 69.648 68.868 -0.264 0.000 0.966 57 T HN 0.489 nan 8.240 nan 0.000 0.540 58 E N 1.569 121.644 120.200 -0.208 0.000 2.214 58 E HA 0.596 4.946 4.350 -0.000 0.000 0.274 58 E C -0.839 175.575 176.600 -0.310 0.000 0.977 58 E CA -0.883 55.363 56.400 -0.255 0.000 0.827 58 E CB 1.746 31.322 29.700 -0.207 0.000 1.130 58 E HN 0.238 nan 8.360 nan 0.000 0.394 59 V N 2.280 121.960 119.914 -0.390 0.000 2.735 59 V HA 0.118 4.238 4.120 -0.000 0.000 0.310 59 V C -0.549 175.357 176.094 -0.313 0.000 1.061 59 V CA -0.859 61.224 62.300 -0.361 0.000 0.913 59 V CB 1.821 33.251 31.823 -0.654 0.000 1.005 59 V HN 0.701 nan 8.190 nan 0.000 0.428 60 H N 3.628 122.643 119.070 -0.091 0.000 3.109 60 H HA 0.407 4.963 4.556 -0.000 0.000 0.266 60 H C 0.468 175.718 175.328 -0.131 0.000 1.334 60 H CA 0.171 56.173 56.048 -0.076 0.000 1.456 60 H CB 0.816 30.567 29.762 -0.019 0.000 1.587 60 H HN 0.778 nan 8.280 nan 0.000 0.500 61 A N 3.994 126.770 122.820 -0.073 0.000 2.351 61 A HA 0.424 4.744 4.320 -0.000 0.000 0.257 61 A C 0.420 177.931 177.584 -0.122 0.000 1.087 61 A CA -0.360 51.631 52.037 -0.076 0.000 0.798 61 A CB 0.478 19.447 19.000 -0.052 0.000 1.033 61 A HN 0.712 nan 8.150 nan 0.000 0.488 62 M N 1.884 121.377 119.600 -0.179 0.000 2.046 62 M HA 0.482 4.962 4.480 -0.000 0.000 0.309 62 M C -0.336 175.788 176.300 -0.293 0.000 0.935 62 M CA 0.037 55.167 55.300 -0.283 0.000 0.915 62 M CB 1.751 34.125 32.600 -0.377 0.000 1.474 62 M HN 0.734 nan 8.290 nan 0.000 0.415 63 A N 3.296 125.958 122.820 -0.264 0.000 2.311 63 A HA 0.768 5.088 4.320 -0.000 0.000 0.306 63 A C -0.977 176.530 177.584 -0.128 0.000 1.189 63 A CA -0.533 51.418 52.037 -0.143 0.000 0.791 63 A CB 0.484 19.460 19.000 -0.041 0.000 1.172 63 A HN 0.666 nan 8.150 nan 0.000 0.481 64 F N 2.206 122.160 119.950 0.006 0.000 2.578 64 F HA 0.137 4.664 4.527 -0.000 0.000 0.381 64 F C 1.472 177.308 175.800 0.061 0.000 1.069 64 F CA 1.293 59.319 58.000 0.043 0.000 1.231 64 F CB 0.194 39.282 39.000 0.146 0.000 1.086 64 F HN 0.848 nan 8.300 nan 0.000 0.564 65 N N 1.943 120.784 118.700 0.235 0.000 2.753 65 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 65 N C 0.984 176.565 175.510 0.118 0.000 1.097 65 N CA 1.373 54.522 53.050 0.165 0.000 0.786 65 N CB -1.085 37.514 38.487 0.186 0.000 1.137 65 N HN 1.138 nan 8.380 nan 0.000 0.566 66 G N -2.457 106.393 108.800 0.084 0.000 2.162 66 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 66 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 66 G C 0.120 175.055 174.900 0.058 0.000 0.976 66 G CA 1.406 46.536 45.100 0.050 0.000 0.655 66 G HN 1.362 nan 8.290 nan 0.000 0.533 67 T N -2.713 111.895 114.554 0.091 0.000 2.908 67 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 67 T C -0.605 174.148 174.700 0.089 0.000 1.034 67 T CA -0.571 61.581 62.100 0.086 0.000 1.010 67 T CB 3.022 71.954 68.868 0.107 0.000 1.068 67 T HN 0.801 nan 8.240 nan 0.000 0.481 68 V N 4.083 124.035 119.914 0.063 0.000 2.350 68 V HA 0.472 4.592 4.120 -0.000 0.000 0.285 68 V C -2.062 174.035 176.094 0.004 0.000 1.014 68 V CA -1.880 60.452 62.300 0.052 0.000 0.831 68 V CB 1.351 33.227 31.823 0.089 0.000 1.000 68 V HN 0.840 nan 8.190 nan 0.000 0.433 69 P HA 0.216 nan 4.420 nan 0.000 0.274 69 P C 0.363 177.739 177.300 0.127 0.000 1.256 69 P CA 0.015 63.124 63.100 0.016 0.000 0.795 69 P CB 0.929 32.602 31.700 -0.045 0.000 1.038 70 G N 0.754 109.671 108.800 0.194 0.000 2.664 70 G HA2 0.277 4.237 3.960 -0.000 0.000 0.242 70 G HA3 0.277 4.237 3.960 -0.000 0.000 0.242 70 G C -2.268 172.818 174.900 0.311 0.000 1.225 70 G CA -0.867 44.417 45.100 0.308 0.000 0.849 70 G HN 0.421 nan 8.290 nan 0.000 0.581 71 P HA 0.135 nan 4.420 nan 0.000 0.272 71 P C -0.443 176.980 177.300 0.204 0.000 1.230 71 P CA -0.590 62.675 63.100 0.275 0.000 0.788 71 P CB 1.158 32.995 31.700 0.229 0.000 0.949 72 L N 2.432 123.716 121.223 0.102 0.000 2.319 72 L HA 0.271 4.611 4.340 -0.000 0.000 0.280 72 L C 0.260 177.126 176.870 -0.007 0.000 1.099 72 L CA 0.115 54.879 54.840 -0.127 0.000 0.828 72 L CB -0.149 41.733 42.059 -0.296 0.000 1.150 72 L HN 0.289 nan 8.230 nan 0.000 0.442 73 M N 5.058 124.603 119.600 -0.092 0.000 2.209 73 M HA 0.443 4.923 4.480 -0.000 0.000 0.355 73 M C -0.949 175.334 176.300 -0.027 0.000 1.171 73 M CA -0.598 54.574 55.300 -0.214 0.000 1.069 73 M CB 1.638 33.726 32.600 -0.854 0.000 1.622 73 M HN 0.271 nan 8.290 nan 0.000 0.459 74 V N 4.497 124.593 119.914 0.304 0.000 2.487 74 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 74 V C -0.226 176.007 176.094 0.233 0.000 1.028 74 V CA -0.695 61.638 62.300 0.056 0.000 0.860 74 V CB 1.644 33.240 31.823 -0.378 0.000 0.991 74 V HN 0.763 nan 8.190 nan 0.000 0.427 75 V N 1.928 121.873 119.914 0.052 0.000 3.156 75 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 75 V C -1.006 175.004 176.094 -0.139 0.000 1.234 75 V CA -0.874 61.461 62.300 0.058 0.000 1.065 75 V CB 2.278 34.141 31.823 0.067 0.000 1.088 75 V HN 0.824 nan 8.190 nan 0.000 0.451 76 H N -0.291 118.814 119.070 0.057 0.000 2.616 76 H HA 0.553 5.109 4.556 -0.000 0.000 0.353 76 H C -0.179 175.157 175.328 0.013 0.000 1.170 76 H CA -0.304 55.773 56.048 0.048 0.000 1.212 76 H CB 1.249 31.035 29.762 0.041 0.000 1.653 76 H HN 0.900 nan 8.280 nan 0.000 0.537 77 Q N 1.259 121.147 119.800 0.146 0.000 2.283 77 Q HA -0.112 4.228 4.340 -0.000 0.000 0.301 77 Q C -0.361 175.645 176.000 0.010 0.000 1.063 77 Q CA 0.623 56.467 55.803 0.067 0.000 0.952 77 Q CB 0.160 28.951 28.738 0.088 0.000 1.166 77 Q HN 0.733 nan 8.270 nan 0.000 0.381 78 D N 1.549 121.900 120.400 -0.082 0.000 3.028 78 D HA -0.169 4.471 4.640 -0.000 0.000 0.207 78 D C -0.816 175.339 176.300 -0.243 0.000 1.100 78 D CA 1.153 55.048 54.000 -0.175 0.000 0.995 78 D CB -0.628 40.119 40.800 -0.088 0.000 1.108 78 D HN 0.602 nan 8.370 nan 0.000 0.421 79 D N -0.642 119.662 120.400 -0.160 0.000 2.371 79 D HA 0.203 4.843 4.640 -0.000 0.000 0.242 79 D C 0.436 176.504 176.300 -0.388 0.000 1.218 79 D CA 0.298 54.216 54.000 -0.136 0.000 0.945 79 D CB 0.232 41.021 40.800 -0.017 0.000 1.137 79 D HN 0.066 nan 8.370 nan 0.000 0.464 80 Y N 0.069 120.279 120.300 -0.151 0.000 2.341 80 Y HA 0.367 4.918 4.550 0.000 0.000 0.337 80 Y C 0.264 175.962 175.900 -0.338 0.000 1.014 80 Y CA -0.767 57.177 58.100 -0.260 0.000 1.111 80 Y CB 1.243 39.594 38.460 -0.182 0.000 1.194 80 Y HN 0.113 nan 8.280 nan 0.000 0.462 81 L N 3.820 124.718 121.223 -0.541 0.000 2.264 81 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 81 L C -0.567 176.073 176.870 -0.383 0.000 1.044 81 L CA -0.375 54.164 54.840 -0.502 0.000 0.807 81 L CB 0.884 42.379 42.059 -0.941 0.000 1.192 81 L HN 0.717 nan 8.230 nan 0.000 0.425 82 E N 5.067 125.202 120.200 -0.109 0.000 2.141 82 E HA 0.309 4.659 4.350 -0.000 0.000 0.259 82 E C -1.588 175.041 176.600 0.048 0.000 0.883 82 E CA -0.782 55.588 56.400 -0.050 0.000 0.744 82 E CB 1.472 31.142 29.700 -0.050 0.000 1.150 82 E HN 0.507 nan 8.360 nan 0.000 0.420 83 L N 4.129 125.394 121.223 0.070 0.000 2.296 83 L HA 0.454 4.794 4.340 -0.000 0.000 0.286 83 L C -0.751 176.185 176.870 0.110 0.000 1.023 83 L CA -0.059 54.864 54.840 0.138 0.000 0.812 83 L CB 1.820 43.995 42.059 0.193 0.000 1.223 83 L HN 0.376 nan 8.230 nan 0.000 0.421 84 T N 6.558 121.171 114.554 0.100 0.000 2.727 84 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 84 T C -0.552 174.206 174.700 0.098 0.000 0.942 84 T CA -0.018 62.131 62.100 0.083 0.000 0.997 84 T CB 0.353 69.257 68.868 0.060 0.000 0.917 84 T HN 0.459 nan 8.240 nan 0.000 0.487 85 L N 5.819 127.105 121.223 0.105 0.000 2.313 85 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 85 L C -1.060 175.876 176.870 0.110 0.000 1.013 85 L CA -0.507 54.407 54.840 0.124 0.000 0.816 85 L CB 0.793 42.942 42.059 0.150 0.000 1.236 85 L HN 0.589 nan 8.230 nan 0.000 0.419 86 I N 4.553 125.186 120.570 0.105 0.000 2.406 86 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 86 I C -0.539 175.627 176.117 0.082 0.000 0.999 86 I CA -0.589 60.762 61.300 0.084 0.000 1.124 86 I CB 1.738 39.779 38.000 0.069 0.000 1.289 86 I HN 0.548 nan 8.210 nan 0.000 0.441 87 N N 8.343 127.093 118.700 0.084 0.000 2.621 87 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 87 N C -2.733 172.822 175.510 0.075 0.000 0.997 87 N CA -2.177 50.929 53.050 0.093 0.000 0.918 87 N CB 1.114 39.686 38.487 0.142 0.000 1.122 87 N HN 0.137 nan 8.380 nan 0.000 0.510 88 P HA 0.074 nan 4.420 nan 0.000 0.269 88 P C 0.490 177.820 177.300 0.049 0.000 1.215 88 P CA -0.020 63.108 63.100 0.047 0.000 0.780 88 P CB 0.534 32.257 31.700 0.037 0.000 0.898 89 E N 0.097 120.321 120.200 0.040 0.000 2.333 89 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 89 E C 0.852 177.474 176.600 0.036 0.000 1.007 89 E CA 1.417 57.840 56.400 0.037 0.000 0.845 89 E CB -0.934 28.784 29.700 0.029 0.000 0.766 89 E HN 0.482 nan 8.360 nan 0.000 0.507 90 T N -1.521 113.054 114.554 0.035 0.000 3.055 90 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 90 T C 0.833 175.557 174.700 0.041 0.000 1.111 90 T CA 0.022 62.142 62.100 0.034 0.000 1.118 90 T CB -0.206 68.680 68.868 0.030 0.000 0.909 90 T HN -0.035 nan 8.240 nan 0.000 0.501 91 N N 2.078 120.810 118.700 0.052 0.000 2.424 91 N HA 0.256 4.996 4.740 -0.000 0.000 0.257 91 N C 1.405 176.953 175.510 0.064 0.000 1.250 91 N CA 0.540 53.633 53.050 0.072 0.000 0.946 91 N CB 1.378 39.935 38.487 0.116 0.000 1.175 91 N HN 0.485 nan 8.380 nan 0.000 0.477 92 T N -2.790 111.803 114.554 0.065 0.000 2.990 92 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 92 T C 0.668 175.379 174.700 0.018 0.000 1.041 92 T CA 0.112 62.234 62.100 0.038 0.000 1.010 92 T CB 0.044 68.932 68.868 0.033 0.000 1.003 92 T HN 0.214 nan 8.240 nan 0.000 0.499 93 L N 1.575 122.796 121.223 -0.002 0.000 2.319 93 L HA 0.605 4.945 4.340 -0.000 0.000 0.267 93 L C 0.167 176.877 176.870 -0.267 0.000 1.011 93 L CA -1.417 53.347 54.840 -0.125 0.000 0.818 93 L CB 1.973 43.924 42.059 -0.180 0.000 1.316 93 L HN 0.149 nan 8.230 nan 0.000 0.432 94 M N 2.085 121.547 119.600 -0.229 0.000 2.238 94 M HA 0.265 4.745 4.480 -0.000 0.000 0.347 94 M C -1.026 175.024 176.300 -0.418 0.000 1.173 94 M CA 0.519 55.697 55.300 -0.204 0.000 1.147 94 M CB 0.196 32.737 32.600 -0.098 0.000 1.547 94 M HN 0.538 nan 8.290 nan 0.000 0.455 95 H N 2.627 121.718 119.070 0.034 0.000 2.977 95 H HA 0.586 5.142 4.556 -0.000 0.000 0.350 95 H C -0.935 174.408 175.328 0.026 0.000 1.238 95 H CA -0.672 55.386 56.048 0.017 0.000 1.124 95 H CB 1.880 31.651 29.762 0.016 0.000 1.866 95 H HN 0.798 nan 8.280 nan 0.000 0.550 96 N N 0.340 119.152 118.700 0.187 0.000 3.439 96 N HA 0.388 5.128 4.740 -0.000 0.000 0.313 96 N C -1.476 174.161 175.510 0.211 0.000 1.598 96 N CA -0.700 52.443 53.050 0.155 0.000 0.830 96 N CB 1.864 40.400 38.487 0.081 0.000 1.849 96 N HN 0.619 nan 8.380 nan 0.000 0.598 97 I N -0.677 119.965 120.570 0.121 0.000 2.644 97 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 97 I C -1.815 174.236 176.117 -0.110 0.000 1.180 97 I CA -0.504 60.801 61.300 0.008 0.000 1.040 97 I CB 1.885 39.782 38.000 -0.171 0.000 1.255 97 I HN 0.404 nan 8.210 nan 0.000 0.422 98 D N 7.363 127.614 120.400 -0.248 0.000 2.414 98 D HA 0.356 4.996 4.640 -0.000 0.000 0.232 98 D C -1.144 174.958 176.300 -0.330 0.000 1.070 98 D CA 0.277 54.125 54.000 -0.253 0.000 0.839 98 D CB 1.118 41.692 40.800 -0.377 0.000 1.079 98 D HN 0.165 nan 8.370 nan 0.000 0.521 99 F N 1.506 121.323 119.950 -0.222 0.000 2.404 99 F HA 0.186 4.713 4.527 -0.000 0.000 0.358 99 F C 1.954 177.656 175.800 -0.164 0.000 1.120 99 F CA -0.378 57.472 58.000 -0.249 0.000 1.144 99 F CB 0.877 39.539 39.000 -0.563 0.000 1.133 99 F HN 0.506 nan 8.300 nan 0.000 0.495 100 H N 2.005 121.090 119.070 0.025 0.000 2.518 100 H HA -0.116 4.440 4.556 0.000 0.000 0.289 100 H C 1.904 177.171 175.328 -0.103 0.000 1.051 100 H CA 0.539 56.622 56.048 0.058 0.000 1.280 100 H CB 0.440 30.343 29.762 0.235 0.000 1.380 100 H HN 0.763 nan 8.280 nan 0.000 0.566 101 A N 1.010 123.647 122.820 -0.305 0.000 2.119 101 A HA 0.241 4.561 4.320 -0.000 0.000 0.216 101 A C 1.418 178.586 177.584 -0.693 0.000 1.152 101 A CA 0.599 52.009 52.037 -1.045 0.000 0.708 101 A CB -0.026 18.453 19.000 -0.868 0.000 0.805 101 A HN 0.323 nan 8.150 nan 0.000 0.460 102 A N -1.006 121.394 122.820 -0.701 0.000 2.269 102 A HA 0.636 4.956 4.320 -0.000 0.000 0.319 102 A C -0.085 177.309 177.584 -0.317 0.000 1.110 102 A CA -0.208 51.375 52.037 -0.756 0.000 0.847 102 A CB 0.557 18.797 19.000 -1.266 0.000 1.161 102 A HN 0.140 nan 8.150 nan 0.000 0.497 103 T N 0.522 114.963 114.554 -0.189 0.000 2.815 103 T HA 0.673 5.023 4.350 -0.000 0.000 0.289 103 T C -0.013 174.655 174.700 -0.053 0.000 1.000 103 T CA 0.523 62.569 62.100 -0.090 0.000 0.958 103 T CB 0.863 69.704 68.868 -0.046 0.000 0.944 103 T HN 2.177 nan 8.240 nan 0.000 0.442 104 G N 1.918 110.692 108.800 -0.043 0.000 2.539 104 G HA2 0.430 4.389 3.960 -0.000 0.000 0.686 104 G HA3 0.430 4.389 3.960 -0.000 0.000 0.686 104 G C 0.139 175.029 174.900 -0.016 0.000 1.258 104 G CA -0.280 44.809 45.100 -0.018 0.000 0.846 104 G HN 1.731 nan 8.290 nan 0.000 0.647 105 A N -0.375 122.445 122.820 -0.001 0.000 2.596 105 A HA 0.097 4.417 4.320 -0.000 0.000 0.300 105 A C 1.462 179.049 177.584 0.004 0.000 1.495 105 A CA 1.662 53.703 52.037 0.007 0.000 0.769 105 A CB -1.870 17.140 19.000 0.017 0.000 1.047 105 A HN 2.556 nan 8.150 nan 0.000 0.436 106 L N -3.773 117.449 121.223 -0.001 0.000 3.717 106 L HA -0.265 4.075 4.340 -0.000 0.000 0.414 106 L C 1.611 178.475 176.870 -0.010 0.000 1.228 106 L CA 0.830 55.670 54.840 0.001 0.000 0.918 106 L CB -1.973 40.094 42.059 0.014 0.000 1.865 106 L HN 2.368 nan 8.230 nan 0.000 0.922 107 G N -1.960 106.821 108.800 -0.032 0.000 2.179 107 G HA2 0.048 4.008 3.960 -0.000 0.000 0.260 107 G HA3 0.048 4.008 3.960 -0.000 0.000 0.260 107 G C 1.116 175.996 174.900 -0.035 0.000 0.977 107 G CA 0.585 45.651 45.100 -0.057 0.000 0.641 107 G HN 1.830 nan 8.290 nan 0.000 0.533 108 G N -1.689 107.111 108.800 -0.001 0.000 2.231 108 G HA2 0.148 4.108 3.960 -0.000 0.000 0.206 108 G HA3 0.148 4.108 3.960 -0.000 0.000 0.206 108 G C 1.910 176.841 174.900 0.053 0.000 0.996 108 G CA 1.073 46.206 45.100 0.054 0.000 0.645 108 G HN 1.821 nan 8.290 nan 0.000 0.498 109 G N 0.900 109.714 108.800 0.023 0.000 2.432 109 G HA2 0.202 4.162 3.960 -0.000 0.000 0.219 109 G HA3 0.202 4.162 3.960 -0.000 0.000 0.219 109 G C 1.725 176.644 174.900 0.031 0.000 1.135 109 G CA 1.787 46.902 45.100 0.024 0.000 0.767 109 G HN 1.468 nan 8.290 nan 0.000 0.550 110 G N 0.154 108.970 108.800 0.027 0.000 2.559 110 G HA2 0.063 4.023 3.960 -0.000 0.000 0.216 110 G HA3 0.063 4.023 3.960 -0.000 0.000 0.216 110 G C 1.412 176.330 174.900 0.031 0.000 1.126 110 G CA 0.344 45.459 45.100 0.025 0.000 0.778 110 G HN 0.454 nan 8.290 nan 0.000 0.543 111 L N 0.388 121.636 121.223 0.042 0.000 2.858 111 L HA 0.204 4.544 4.340 -0.000 0.000 0.251 111 L C 1.619 178.525 176.870 0.059 0.000 1.149 111 L CA 0.752 55.620 54.840 0.048 0.000 0.955 111 L CB 0.686 42.777 42.059 0.053 0.000 1.289 111 L HN 0.230 nan 8.230 nan 0.000 0.542 112 T N -4.987 109.606 114.554 0.065 0.000 3.231 112 T HA 0.210 4.560 4.350 -0.000 0.000 0.292 112 T C 0.332 175.078 174.700 0.076 0.000 1.001 112 T CA -0.405 61.744 62.100 0.081 0.000 0.920 112 T CB -0.023 68.909 68.868 0.107 0.000 1.140 112 T HN 0.047 nan 8.240 nan 0.000 0.525 113 E N 2.634 122.867 120.200 0.054 0.000 2.238 113 E HA 0.297 4.647 4.350 -0.000 0.000 0.264 113 E C -0.030 176.598 176.600 0.046 0.000 1.136 113 E CA -0.128 56.297 56.400 0.043 0.000 0.929 113 E CB 0.228 29.941 29.700 0.021 0.000 1.010 113 E HN 0.699 nan 8.360 nan 0.000 0.440 114 I N 0.664 121.271 120.570 0.062 0.000 2.436 114 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 114 I C -0.312 175.839 176.117 0.056 0.000 1.010 114 I CA -1.012 60.328 61.300 0.065 0.000 1.098 114 I CB 1.505 39.558 38.000 0.088 0.000 1.266 114 I HN 0.174 nan 8.210 nan 0.000 0.434 115 N N 5.928 124.651 118.700 0.039 0.000 2.424 115 N HA 0.345 5.085 4.740 -0.000 0.000 0.257 115 N C -2.577 172.962 175.510 0.049 0.000 1.250 115 N CA -1.187 51.880 53.050 0.028 0.000 0.946 115 N CB 0.421 38.918 38.487 0.017 0.000 1.175 115 N HN 0.443 nan 8.380 nan 0.000 0.477 116 P HA 0.016 nan 4.420 nan 0.000 0.262 116 P C 0.533 177.860 177.300 0.045 0.000 1.182 116 P CA 0.919 64.054 63.100 0.057 0.000 0.761 116 P CB 0.396 32.125 31.700 0.048 0.000 0.795 117 G N 1.456 110.284 108.800 0.047 0.000 2.157 117 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.239 117 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.239 117 G C -0.098 174.825 174.900 0.039 0.000 0.982 117 G CA -0.307 44.816 45.100 0.038 0.000 0.650 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N -0.049 120.179 120.200 0.047 0.000 2.263 118 E HA 0.649 4.999 4.350 -0.000 0.000 0.264 118 E C 0.048 176.682 176.600 0.056 0.000 0.923 118 E CA -0.833 55.595 56.400 0.047 0.000 0.802 118 E CB 1.686 31.413 29.700 0.045 0.000 1.228 118 E HN 0.480 nan 8.360 nan 0.000 0.417 119 K N -0.312 120.120 120.400 0.053 0.000 2.466 119 K HA 0.730 5.050 4.320 -0.000 0.000 0.260 119 K C -1.005 175.630 176.600 0.059 0.000 1.011 119 K CA -0.715 55.608 56.287 0.060 0.000 0.871 119 K CB 2.429 34.962 32.500 0.054 0.000 1.404 119 K HN 0.406 nan 8.250 nan 0.000 0.450 120 T N 0.246 114.841 114.554 0.067 0.000 2.853 120 T HA 0.530 4.880 4.350 -0.000 0.000 0.311 120 T C -1.760 172.981 174.700 0.070 0.000 1.307 120 T CA -0.813 61.326 62.100 0.065 0.000 1.019 120 T CB 1.006 69.918 68.868 0.074 0.000 1.264 120 T HN 0.571 nan 8.240 nan 0.000 0.497 121 I N 3.713 124.320 120.570 0.061 0.000 2.447 121 I HA 0.517 4.687 4.170 -0.000 0.000 0.287 121 I C -1.140 175.016 176.117 0.065 0.000 1.023 121 I CA -0.937 60.398 61.300 0.060 0.000 1.083 121 I CB 1.853 39.874 38.000 0.036 0.000 1.245 121 I HN 0.402 nan 8.210 nan 0.000 0.434 122 L N 7.312 128.589 121.223 0.090 0.000 2.322 122 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 122 L C -0.518 176.399 176.870 0.077 0.000 1.014 122 L CA -0.169 54.735 54.840 0.107 0.000 0.815 122 L CB 1.482 43.646 42.059 0.175 0.000 1.247 122 L HN 0.579 nan 8.230 nan 0.000 0.421 123 R N 4.553 125.093 120.500 0.067 0.000 2.494 123 R HA 0.664 5.004 4.340 -0.000 0.000 0.305 123 R C -1.727 174.643 176.300 0.116 0.000 0.959 123 R CA -0.572 55.541 56.100 0.022 0.000 0.864 123 R CB 1.208 31.508 30.300 0.001 0.000 1.159 123 R HN 0.664 nan 8.270 nan 0.000 0.446 124 F N 0.630 120.548 119.950 -0.053 0.000 2.599 124 F HA 0.507 5.034 4.527 -0.000 0.000 0.311 124 F C -1.205 174.551 175.800 -0.074 0.000 1.076 124 F CA -1.258 56.704 58.000 -0.063 0.000 0.937 124 F CB 1.285 40.179 39.000 -0.176 0.000 1.282 124 F HN 0.269 nan 8.300 nan 0.000 0.460 125 K N 2.136 122.564 120.400 0.046 0.000 2.258 125 K HA 0.665 4.985 4.320 -0.000 0.000 0.284 125 K C -0.460 176.071 176.600 -0.116 0.000 1.051 125 K CA -0.541 55.551 56.287 -0.325 0.000 0.923 125 K CB 1.187 33.501 32.500 -0.310 0.000 1.046 125 K HN 0.932 nan 8.250 nan 0.000 0.474 126 A N 3.924 126.586 122.820 -0.264 0.000 2.922 126 A HA 0.078 4.398 4.320 -0.000 0.000 0.298 126 A C 1.040 178.570 177.584 -0.090 0.000 1.588 126 A CA -0.373 51.607 52.037 -0.095 0.000 1.288 126 A CB -0.574 18.341 19.000 -0.141 0.000 1.130 126 A HN 0.923 nan 8.150 nan 0.000 0.557 127 T N -1.197 113.318 114.554 -0.064 0.000 3.055 127 T HA 0.074 4.424 4.350 -0.000 0.000 0.265 127 T C 0.636 175.342 174.700 0.010 0.000 1.111 127 T CA 0.922 62.997 62.100 -0.043 0.000 1.118 127 T CB -0.188 68.661 68.868 -0.031 0.000 0.909 127 T HN 0.514 nan 8.240 nan 0.000 0.501 128 K N 2.413 122.832 120.400 0.033 0.000 2.426 128 K HA 0.458 4.778 4.320 -0.000 0.000 0.254 128 K C -3.098 173.656 176.600 0.257 0.000 0.936 128 K CA -2.427 53.946 56.287 0.144 0.000 0.801 128 K CB 2.364 34.990 32.500 0.211 0.000 1.139 128 K HN 0.064 nan 8.250 nan 0.000 0.424 129 P HA 0.343 nan 4.420 nan 0.000 0.285 129 P C -0.298 177.049 177.300 0.078 0.000 1.259 129 P CA -0.077 63.184 63.100 0.269 0.000 0.794 129 P CB 1.595 33.469 31.700 0.291 0.000 0.940 130 G N 0.932 109.651 108.800 -0.135 0.000 2.337 130 G HA2 0.348 4.308 3.960 -0.000 0.000 0.298 130 G HA3 0.348 4.308 3.960 -0.000 0.000 0.298 130 G C -1.170 173.347 174.900 -0.638 0.000 1.335 130 G CA -0.413 44.032 45.100 -1.092 0.000 0.875 130 G HN 0.485 nan 8.290 nan 0.000 0.579 131 V N -2.042 117.397 119.914 -0.792 0.000 2.539 131 V HA 0.931 5.051 4.120 -0.000 0.000 0.292 131 V C -0.542 175.286 176.094 -0.444 0.000 1.045 131 V CA -0.931 61.171 62.300 -0.330 0.000 0.945 131 V CB 0.970 32.671 31.823 -0.203 0.000 0.993 131 V HN 0.769 nan 8.190 nan 0.000 0.464 132 F N 1.389 121.304 119.950 -0.058 0.000 2.591 132 F HA 0.613 5.140 4.527 0.000 0.000 0.309 132 F C 0.041 175.830 175.800 -0.019 0.000 1.098 132 F CA -0.973 57.035 58.000 0.013 0.000 0.937 132 F CB 2.225 41.270 39.000 0.074 0.000 1.250 132 F HN 0.422 nan 8.300 nan 0.000 0.447 133 V N 2.892 122.873 119.914 0.112 0.000 2.811 133 V HA 0.087 4.207 4.120 -0.000 0.000 0.302 133 V C -0.706 175.267 176.094 -0.202 0.000 1.063 133 V CA -0.060 62.155 62.300 -0.142 0.000 1.088 133 V CB 0.635 32.303 31.823 -0.257 0.000 0.982 133 V HN 0.637 nan 8.190 nan 0.000 0.485 134 Y N 2.846 122.987 120.300 -0.265 0.000 2.536 134 Y HA 0.877 5.427 4.550 0.000 0.000 0.347 134 Y C -0.549 175.201 175.900 -0.250 0.000 1.000 134 Y CA -1.454 56.375 58.100 -0.451 0.000 1.051 134 Y CB 1.492 39.473 38.460 -0.798 0.000 1.259 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N -0.177 118.871 119.070 -0.036 0.000 3.037 135 H HA 0.479 5.035 4.556 -0.000 0.000 0.336 135 H C -1.530 173.954 175.328 0.260 0.000 1.323 135 H CA -1.481 54.657 56.048 0.150 0.000 1.159 135 H CB 0.698 30.479 29.762 0.032 0.000 1.882 135 H HN 1.132 nan 8.280 nan 0.000 0.535 136 C N 1.907 121.518 119.300 0.518 0.000 2.652 136 C HA 0.751 5.211 4.460 -0.000 0.000 0.412 136 C C 0.716 175.896 174.990 0.317 0.000 1.294 136 C CA 0.728 59.951 59.018 0.341 0.000 2.127 136 C CB -1.039 26.845 27.740 0.238 0.000 2.691 136 C HN 0.994 nan 8.230 nan 0.000 0.615 137 A N 6.424 129.335 122.820 0.150 0.000 3.277 137 A HA 0.513 4.833 4.320 -0.000 0.000 0.281 137 A C -2.958 174.630 177.584 0.007 0.000 1.179 137 A CA -0.661 51.455 52.037 0.132 0.000 0.879 137 A CB 0.253 19.372 19.000 0.198 0.000 1.374 137 A HN 0.703 nan 8.150 nan 0.000 0.590 138 P HA 0.382 nan 4.420 nan 0.000 0.282 138 P C -2.703 174.564 177.300 -0.056 0.000 1.262 138 P CA -1.175 61.841 63.100 -0.139 0.000 0.773 138 P CB 0.304 31.805 31.700 -0.332 0.000 0.879 139 P HA -0.014 nan 4.420 nan 0.000 0.260 139 P C 1.161 178.467 177.300 0.010 0.000 1.172 139 P CA 1.521 64.626 63.100 0.007 0.000 0.760 139 P CB -0.003 31.701 31.700 0.005 0.000 0.773 140 G N 3.065 111.884 108.800 0.032 0.000 2.225 140 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 140 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 140 G C 0.525 175.476 174.900 0.085 0.000 0.988 140 G CA 0.042 45.168 45.100 0.043 0.000 0.625 140 G HN 0.492 nan 8.290 nan 0.000 0.527 141 M N 0.767 120.430 119.600 0.104 0.000 2.625 141 M HA 0.315 4.795 4.480 -0.000 0.000 0.396 141 M C 1.868 178.332 176.300 0.274 0.000 1.174 141 M CA 0.011 55.456 55.300 0.241 0.000 0.898 141 M CB 0.505 33.264 32.600 0.264 0.000 1.450 141 M HN 0.059 nan 8.290 nan 0.000 0.522 142 V N 2.468 122.485 119.914 0.172 0.000 2.223 142 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 142 V C -0.302 175.910 176.094 0.197 0.000 1.045 142 V CA 2.234 64.628 62.300 0.156 0.000 1.000 142 V CB -1.764 30.136 31.823 0.128 0.000 0.635 142 V HN 0.264 nan 8.190 nan 0.000 0.445 143 P HA -0.186 nan 4.420 nan 0.000 0.221 143 P C 1.426 178.864 177.300 0.229 0.000 1.150 143 P CA 1.511 64.688 63.100 0.129 0.000 0.800 143 P CB -0.173 31.562 31.700 0.058 0.000 0.787 144 W N 1.228 122.610 121.300 0.137 0.000 2.363 144 W HA -0.151 4.509 4.660 -0.000 0.000 0.296 144 W C 2.411 179.041 176.519 0.185 0.000 1.212 144 W CA 1.544 58.990 57.345 0.168 0.000 1.260 144 W CB -1.164 28.472 29.460 0.293 0.000 1.131 144 W HN 0.095 nan 8.180 nan 0.000 0.530 145 H N -1.460 117.620 119.070 0.018 0.000 2.363 145 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 145 H C 2.186 177.464 175.328 -0.083 0.000 1.074 145 H CA 1.932 57.895 56.048 -0.141 0.000 1.354 145 H CB -0.377 29.387 29.762 0.003 0.000 1.397 145 H HN -0.010 nan 8.280 nan 0.000 0.516 146 V N 1.302 121.286 119.914 0.118 0.000 2.307 146 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 146 V C 2.688 178.779 176.094 -0.005 0.000 1.045 146 V CA 1.661 63.983 62.300 0.038 0.000 1.024 146 V CB -0.459 31.335 31.823 -0.049 0.000 0.651 146 V HN 0.383 nan 8.190 nan 0.000 0.449 147 V N -2.724 117.209 119.914 0.032 0.000 3.573 147 V HA 0.096 4.216 4.120 -0.000 0.000 0.270 147 V C 1.620 177.790 176.094 0.127 0.000 1.221 147 V CA 1.427 63.774 62.300 0.078 0.000 1.163 147 V CB -0.148 31.807 31.823 0.219 0.000 0.847 147 V HN 0.418 nan 8.190 nan 0.000 0.468 148 S N 0.833 116.537 115.700 0.007 0.000 2.605 148 S HA 0.479 4.949 4.470 -0.000 0.000 0.217 148 S C 1.550 176.191 174.600 0.069 0.000 0.958 148 S CA 0.665 58.869 58.200 0.006 0.000 0.919 148 S CB 0.263 63.247 63.200 -0.359 0.000 0.780 148 S HN 1.338 nan 8.310 nan 0.000 0.507 149 G N 1.554 110.367 108.800 0.020 0.000 2.144 149 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 149 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 149 G C 0.182 175.074 174.900 -0.013 0.000 0.988 149 G CA -0.014 45.085 45.100 -0.001 0.000 0.659 149 G HN 0.479 nan 8.290 nan 0.000 0.522 150 M N 1.644 121.224 119.600 -0.033 0.000 3.586 150 M HA 0.417 4.897 4.480 -0.000 0.000 0.225 150 M C 0.266 176.708 176.300 0.237 0.000 1.428 150 M CA 0.112 55.385 55.300 -0.046 0.000 1.613 150 M CB -0.644 31.837 32.600 -0.198 0.000 1.063 150 M HN 0.571 nan 8.290 nan 0.000 0.593 151 N N -0.101 118.746 118.700 0.246 0.000 2.710 151 N HA 0.866 5.606 4.740 -0.000 0.000 0.257 151 N C -0.824 174.580 175.510 -0.177 0.000 1.327 151 N CA -0.865 52.242 53.050 0.096 0.000 0.861 151 N CB 1.352 39.843 38.487 0.007 0.000 1.532 151 N HN 0.179 nan 8.380 nan 0.000 0.499 152 G N -0.796 107.529 108.800 -0.791 0.000 2.772 152 G HA2 0.894 4.854 3.960 -0.000 0.000 0.284 152 G HA3 0.894 4.854 3.960 -0.000 0.000 0.284 152 G C -1.769 172.599 174.900 -0.887 0.000 1.217 152 G CA -0.278 44.327 45.100 -0.824 0.000 0.831 152 G HN 1.081 nan 8.290 nan 0.000 0.523 153 A N -0.986 121.396 122.820 -0.729 0.000 2.609 153 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 153 A C -1.053 176.488 177.584 -0.072 0.000 1.096 153 A CA -0.175 51.645 52.037 -0.361 0.000 0.684 153 A CB 1.218 19.981 19.000 -0.394 0.000 1.282 153 A HN 1.887 nan 8.150 nan 0.000 0.412 154 I N -1.778 118.843 120.570 0.085 0.000 2.892 154 I HA 0.849 5.019 4.170 -0.000 0.000 0.306 154 I C -0.679 175.467 176.117 0.049 0.000 1.078 154 I CA -1.120 60.225 61.300 0.075 0.000 1.032 154 I CB 2.203 40.318 38.000 0.191 0.000 1.229 154 I HN 0.767 nan 8.210 nan 0.000 0.435 155 M N 4.934 124.532 119.600 -0.004 0.000 2.181 155 M HA 0.529 5.009 4.480 -0.000 0.000 0.323 155 M C -1.772 174.567 176.300 0.065 0.000 1.004 155 M CA -0.710 54.610 55.300 0.033 0.000 0.941 155 M CB 1.712 34.287 32.600 -0.042 0.000 1.579 155 M HN 0.548 nan 8.290 nan 0.000 0.427 156 V N 6.906 126.924 119.914 0.173 0.000 2.288 156 V HA 0.309 4.429 4.120 -0.000 0.000 0.266 156 V C 0.016 176.231 176.094 0.202 0.000 1.048 156 V CA -0.564 61.820 62.300 0.141 0.000 0.842 156 V CB 0.509 32.444 31.823 0.187 0.000 1.064 156 V HN 0.821 nan 8.190 nan 0.000 0.472 157 L N 7.219 128.453 121.223 0.017 0.000 2.439 157 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 157 L C -2.043 174.902 176.870 0.125 0.000 1.179 157 L CA -1.542 53.306 54.840 0.013 0.000 0.828 157 L CB 0.892 42.818 42.059 -0.221 0.000 1.106 157 L HN 0.366 nan 8.230 nan 0.000 0.467 158 P HA 0.071 nan 4.420 nan 0.000 0.269 158 P C 0.016 177.440 177.300 0.206 0.000 1.209 158 P CA -0.154 63.032 63.100 0.144 0.000 0.776 158 P CB 0.482 32.235 31.700 0.087 0.000 0.876 159 R N 1.640 122.235 120.500 0.158 0.000 2.152 159 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 159 R C 0.955 177.286 176.300 0.052 0.000 1.117 159 R CA 1.130 57.289 56.100 0.098 0.000 0.981 159 R CB -0.181 30.135 30.300 0.027 0.000 0.870 159 R HN 0.566 nan 8.270 nan 0.000 0.451 160 E N 0.499 120.749 120.200 0.083 0.000 2.437 160 E HA 0.120 4.470 4.350 -0.000 0.000 0.189 160 E C 0.795 177.470 176.600 0.125 0.000 1.054 160 E CA 0.362 56.825 56.400 0.106 0.000 0.874 160 E CB 0.423 30.204 29.700 0.134 0.000 1.011 160 E HN 0.411 nan 8.360 nan 0.000 0.474 161 G N 1.207 110.054 108.800 0.078 0.000 2.782 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.228 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.228 161 G C -0.236 174.599 174.900 -0.108 0.000 1.372 161 G CA -0.581 44.500 45.100 -0.031 0.000 0.862 161 G HN 0.186 nan 8.290 nan 0.000 0.547 162 L N 0.443 121.501 121.223 -0.274 0.000 2.436 162 L HA 0.629 4.969 4.340 -0.000 0.000 0.265 162 L C 0.662 177.306 176.870 -0.376 0.000 1.168 162 L CA -0.374 54.254 54.840 -0.352 0.000 0.815 162 L CB 0.962 42.772 42.059 -0.414 0.000 1.109 162 L HN 0.698 nan 8.230 nan 0.000 0.462 163 H N -1.206 117.792 119.070 -0.122 0.000 2.928 163 H HA 0.274 4.830 4.556 -0.000 0.000 0.371 163 H C -0.841 174.468 175.328 -0.031 0.000 1.186 163 H CA -0.917 55.076 56.048 -0.091 0.000 1.134 163 H CB 1.409 31.140 29.762 -0.052 0.000 1.824 163 H HN 0.638 nan 8.280 nan 0.000 0.554 164 D N -0.087 120.276 120.400 -0.062 0.000 2.398 164 D HA 0.097 4.737 4.640 -0.000 0.000 0.264 164 D C 1.579 177.900 176.300 0.035 0.000 1.263 164 D CA -0.171 53.743 54.000 -0.144 0.000 1.037 164 D CB 0.026 40.622 40.800 -0.339 0.000 1.101 164 D HN 0.657 nan 8.370 nan 0.000 0.551 165 G N -1.274 107.540 108.800 0.023 0.000 2.559 165 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 165 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 165 G C 0.896 175.820 174.900 0.040 0.000 1.126 165 G CA 0.261 45.391 45.100 0.049 0.000 0.778 165 G HN 0.317 nan 8.290 nan 0.000 0.543 166 K N -0.220 120.198 120.400 0.030 0.000 2.564 166 K HA 0.272 4.592 4.320 -0.000 0.000 0.205 166 K C 1.257 177.868 176.600 0.018 0.000 1.053 166 K CA 0.197 56.496 56.287 0.020 0.000 1.072 166 K CB 0.848 33.358 32.500 0.017 0.000 0.822 166 K HN 0.266 nan 8.250 nan 0.000 0.497 167 G N 1.667 110.484 108.800 0.029 0.000 2.179 167 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 167 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 167 G C 0.149 175.132 174.900 0.139 0.000 0.977 167 G CA 0.327 45.439 45.100 0.019 0.000 0.641 167 G HN 0.271 nan 8.290 nan 0.000 0.533 168 K N 1.199 121.658 120.400 0.098 0.000 2.276 168 K HA 0.687 5.007 4.320 -0.000 0.000 0.283 168 K C 0.891 177.486 176.600 -0.009 0.000 1.044 168 K CA 0.393 56.713 56.287 0.054 0.000 0.944 168 K CB 0.806 33.292 32.500 -0.024 0.000 1.012 168 K HN 0.673 nan 8.250 nan 0.000 0.472 169 A N 4.511 127.266 122.820 -0.108 0.000 2.511 169 A HA 0.260 4.580 4.320 -0.000 0.000 0.242 169 A C -0.632 176.723 177.584 -0.382 0.000 1.069 169 A CA 0.015 51.768 52.037 -0.473 0.000 0.763 169 A CB -0.116 18.667 19.000 -0.361 0.000 1.001 169 A HN 0.708 nan 8.150 nan 0.000 0.498 170 L N 2.753 123.700 121.223 -0.461 0.000 2.342 170 L HA 0.389 4.729 4.340 -0.000 0.000 0.276 170 L C -0.367 176.392 176.870 -0.186 0.000 0.997 170 L CA -0.226 54.351 54.840 -0.438 0.000 0.838 170 L CB 2.074 43.669 42.059 -0.773 0.000 1.224 170 L HN 0.692 nan 8.230 nan 0.000 0.416 171 T N 1.888 116.443 114.554 0.001 0.000 2.791 171 T HA 0.417 4.767 4.350 -0.000 0.000 0.288 171 T C -0.500 174.326 174.700 0.211 0.000 0.999 171 T CA -0.444 61.651 62.100 -0.009 0.000 0.952 171 T CB 0.425 69.239 68.868 -0.089 0.000 0.938 171 T HN 0.288 nan 8.240 nan 0.000 0.444 172 Y N 0.892 121.341 120.300 0.248 0.000 2.301 172 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 172 Y C 0.824 176.718 175.900 -0.010 0.000 1.242 172 Y CA -1.071 57.057 58.100 0.047 0.000 1.323 172 Y CB 0.501 38.931 38.460 -0.050 0.000 1.266 172 Y HN 0.412 nan 8.280 nan 0.000 0.527 173 D N 0.789 121.267 120.400 0.130 0.000 2.213 173 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 173 D C 0.082 176.453 176.300 0.117 0.000 0.961 173 D CA 1.150 55.194 54.000 0.074 0.000 0.853 173 D CB 0.282 41.106 40.800 0.040 0.000 0.967 173 D HN 0.745 nan 8.370 nan 0.000 0.496 174 K N -0.310 120.182 120.400 0.154 0.000 2.555 174 K HA 0.576 4.896 4.320 -0.000 0.000 0.279 174 K C -1.484 175.078 176.600 -0.064 0.000 0.986 174 K CA -0.840 55.480 56.287 0.054 0.000 0.880 174 K CB 2.436 34.885 32.500 -0.085 0.000 1.474 174 K HN -0.073 nan 8.250 nan 0.000 0.433 175 I N 1.294 121.740 120.570 -0.207 0.000 2.582 175 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 175 I C -1.901 174.023 176.117 -0.322 0.000 1.066 175 I CA -0.875 60.240 61.300 -0.308 0.000 1.053 175 I CB 1.627 39.399 38.000 -0.380 0.000 1.241 175 I HN 0.715 nan 8.210 nan 0.000 0.421 176 Y N 5.902 126.171 120.300 -0.053 0.000 2.536 176 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 176 Y C -1.153 174.735 175.900 -0.020 0.000 1.000 176 Y CA -0.536 57.515 58.100 -0.081 0.000 1.051 176 Y CB 1.836 40.201 38.460 -0.159 0.000 1.259 176 Y HN 0.429 nan 8.280 nan 0.000 0.468 177 Y N 2.218 122.524 120.300 0.010 0.000 2.345 177 Y HA 0.665 5.215 4.550 -0.000 0.000 0.331 177 Y C -1.552 174.261 175.900 -0.146 0.000 0.959 177 Y CA -1.834 56.230 58.100 -0.060 0.000 1.204 177 Y CB 0.858 39.291 38.460 -0.045 0.000 1.135 177 Y HN 0.341 nan 8.280 nan 0.000 0.477 178 V N 6.684 126.320 119.914 -0.463 0.000 2.318 178 V HA 0.520 4.640 4.120 -0.000 0.000 0.271 178 V C 0.575 176.112 176.094 -0.929 0.000 1.030 178 V CA -0.403 61.447 62.300 -0.750 0.000 0.844 178 V CB 0.947 32.306 31.823 -0.774 0.000 1.015 178 V HN 1.000 nan 8.190 nan 0.000 0.460 179 G N 3.554 111.765 108.800 -0.980 0.000 2.325 179 G HA2 0.506 4.466 3.960 -0.000 0.000 0.298 179 G HA3 0.506 4.466 3.960 -0.000 0.000 0.298 179 G C -0.459 174.281 174.900 -0.266 0.000 1.134 179 G CA -0.305 44.437 45.100 -0.596 0.000 0.876 179 G HN 0.713 nan 8.290 nan 0.000 0.452 180 E N 1.351 121.483 120.200 -0.114 0.000 2.175 180 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 180 E C -0.730 175.826 176.600 -0.074 0.000 0.969 180 E CA -0.680 55.765 56.400 0.076 0.000 0.796 180 E CB 1.184 31.071 29.700 0.312 0.000 1.104 180 E HN 0.333 nan 8.360 nan 0.000 0.395 181 Q N 3.656 123.343 119.800 -0.188 0.000 2.325 181 Q HA 0.195 4.535 4.340 -0.000 0.000 0.270 181 Q C -1.716 173.998 176.000 -0.477 0.000 1.020 181 Q CA -0.831 54.723 55.803 -0.415 0.000 0.785 181 Q CB 1.293 29.602 28.738 -0.716 0.000 1.259 181 Q HN 0.558 nan 8.270 nan 0.000 0.452 182 D N 3.310 123.484 120.400 -0.378 0.000 2.295 182 D HA 0.269 4.909 4.640 -0.000 0.000 0.248 182 D C -0.803 175.247 176.300 -0.417 0.000 1.154 182 D CA -0.106 53.695 54.000 -0.332 0.000 0.857 182 D CB 0.404 41.121 40.800 -0.139 0.000 1.117 182 D HN 0.212 nan 8.370 nan 0.000 0.468 183 F N 1.050 120.822 119.950 -0.295 0.000 2.538 183 F HA 0.366 4.893 4.527 0.000 0.000 0.325 183 F C -0.435 175.101 175.800 -0.439 0.000 1.066 183 F CA -1.074 56.800 58.000 -0.211 0.000 0.946 183 F CB 1.603 40.485 39.000 -0.197 0.000 1.199 183 F HN 0.196 nan 8.300 nan 0.000 0.473 184 Y N 1.664 122.124 120.300 0.266 0.000 2.787 184 Y HA 0.485 5.034 4.550 -0.000 0.000 0.352 184 Y C -0.659 175.346 175.900 0.175 0.000 1.027 184 Y CA -0.929 57.284 58.100 0.190 0.000 1.219 184 Y CB 1.011 39.557 38.460 0.143 0.000 1.110 184 Y HN 0.141 nan 8.280 nan 0.000 0.614 185 V N 4.386 124.443 119.914 0.238 0.000 2.383 185 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 185 V C -2.132 174.173 176.094 0.352 0.000 1.036 185 V CA -2.336 60.089 62.300 0.208 0.000 0.889 185 V CB 1.132 32.921 31.823 -0.056 0.000 0.985 185 V HN 0.398 nan 8.190 nan 0.000 0.459 186 P HA 0.259 nan 4.420 nan 0.000 0.267 186 P C -0.419 177.058 177.300 0.295 0.000 1.200 186 P CA -0.028 63.252 63.100 0.300 0.000 0.772 186 P CB 0.577 32.481 31.700 0.340 0.000 0.855 187 R N 1.392 121.994 120.500 0.170 0.000 2.778 187 R HA 0.357 4.697 4.340 -0.000 0.000 0.277 187 R C 0.072 176.385 176.300 0.021 0.000 0.977 187 R CA -0.777 55.350 56.100 0.045 0.000 0.950 187 R CB 1.052 31.319 30.300 -0.055 0.000 1.165 187 R HN 0.506 nan 8.270 nan 0.000 0.474 188 D N 0.323 120.710 120.400 -0.022 0.000 2.447 188 D HA -0.004 4.636 4.640 -0.000 0.000 0.265 188 D C 0.503 176.785 176.300 -0.030 0.000 1.250 188 D CA -0.363 53.624 54.000 -0.022 0.000 1.046 188 D CB 0.534 41.314 40.800 -0.034 0.000 1.095 188 D HN 0.287 nan 8.370 nan 0.000 0.555 189 E N -0.790 119.395 120.200 -0.024 0.000 2.338 189 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 189 E C 0.894 177.473 176.600 -0.035 0.000 1.007 189 E CA 0.526 56.911 56.400 -0.024 0.000 0.849 189 E CB -0.266 29.424 29.700 -0.016 0.000 0.774 189 E HN 0.394 nan 8.360 nan 0.000 0.506 190 N N -0.150 118.523 118.700 -0.045 0.000 2.412 190 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 190 N C 1.016 176.478 175.510 -0.081 0.000 1.101 190 N CA 0.898 53.915 53.050 -0.055 0.000 0.881 190 N CB 0.801 39.257 38.487 -0.051 0.000 0.969 190 N HN 0.257 nan 8.380 nan 0.000 0.459 191 G N 0.554 109.295 108.800 -0.099 0.000 2.136 191 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 191 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 191 G C -0.074 174.664 174.900 -0.270 0.000 0.989 191 G CA -0.033 44.972 45.100 -0.157 0.000 0.682 191 G HN 0.120 nan 8.290 nan 0.000 0.522 192 K N -0.122 120.151 120.400 -0.212 0.000 2.118 192 K HA 0.464 4.784 4.320 -0.000 0.000 0.267 192 K C 0.159 176.634 176.600 -0.209 0.000 0.991 192 K CA -0.777 55.368 56.287 -0.236 0.000 0.916 192 K CB 0.803 33.240 32.500 -0.104 0.000 1.041 192 K HN 0.262 nan 8.250 nan 0.000 0.455 193 Y N 1.584 121.893 120.300 0.015 0.000 2.425 193 Y HA 0.030 4.580 4.550 -0.000 0.000 0.331 193 Y C 1.068 176.958 175.900 -0.017 0.000 1.157 193 Y CA 0.160 58.276 58.100 0.027 0.000 1.372 193 Y CB 0.581 39.071 38.460 0.050 0.000 1.253 193 Y HN 0.188 nan 8.280 nan 0.000 0.536 194 K N 3.636 124.120 120.400 0.140 0.000 2.154 194 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 194 K C -0.658 175.851 176.600 -0.152 0.000 1.008 194 K CA -0.707 55.528 56.287 -0.087 0.000 0.937 194 K CB 0.837 33.212 32.500 -0.208 0.000 1.002 194 K HN 0.513 nan 8.250 nan 0.000 0.469 195 K N 1.627 121.850 120.400 -0.295 0.000 2.203 195 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 195 K C -1.243 175.129 176.600 -0.380 0.000 0.944 195 K CA -0.666 55.508 56.287 -0.188 0.000 0.829 195 K CB 1.163 33.617 32.500 -0.076 0.000 1.125 195 K HN 0.363 nan 8.250 nan 0.000 0.430 196 Y N 0.016 120.425 120.300 0.181 0.000 2.512 196 Y HA 0.168 4.718 4.550 -0.000 0.000 0.348 196 Y C 1.038 177.093 175.900 0.258 0.000 0.990 196 Y CA -0.816 57.398 58.100 0.190 0.000 1.033 196 Y CB 1.943 40.497 38.460 0.157 0.000 1.259 196 Y HN 0.640 nan 8.280 nan 0.000 0.461 197 E N 1.537 121.896 120.200 0.265 0.000 2.028 197 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 197 E C 0.065 176.735 176.600 0.116 0.000 0.988 197 E CA 1.125 57.631 56.400 0.177 0.000 0.799 197 E CB 0.168 29.930 29.700 0.104 0.000 0.755 197 E HN 0.575 nan 8.360 nan 0.000 0.447 198 A N 0.085 122.874 122.820 -0.052 0.000 2.384 198 A HA 0.397 4.717 4.320 -0.000 0.000 0.312 198 A C -2.185 175.094 177.584 -0.509 0.000 1.113 198 A CA -1.446 50.461 52.037 -0.216 0.000 0.779 198 A CB 0.854 19.816 19.000 -0.063 0.000 1.307 198 A HN -0.179 nan 8.150 nan 0.000 0.436 199 P HA -0.155 nan 4.420 nan 0.000 0.215 199 P C 1.663 179.003 177.300 0.067 0.000 1.157 199 P CA 2.307 65.265 63.100 -0.238 0.000 0.874 199 P CB 0.108 31.793 31.700 -0.025 0.000 0.790 200 G N -0.182 108.654 108.800 0.060 0.000 2.450 200 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 200 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 200 G C 1.092 175.962 174.900 -0.049 0.000 1.130 200 G CA 0.884 46.000 45.100 0.026 0.000 0.760 200 G HN 0.201 nan 8.290 nan 0.000 0.557 201 D N 0.849 121.210 120.400 -0.065 0.000 2.219 201 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 201 D C 2.552 178.696 176.300 -0.259 0.000 0.970 201 D CA 1.041 55.013 54.000 -0.046 0.000 0.851 201 D CB -0.166 40.693 40.800 0.099 0.000 0.943 201 D HN 0.374 nan 8.370 nan 0.000 0.488 202 A N -0.475 122.060 122.820 -0.475 0.000 2.178 202 A HA -0.031 4.289 4.320 -0.000 0.000 0.211 202 A C 1.865 179.220 177.584 -0.383 0.000 1.157 202 A CA 0.007 51.500 52.037 -0.907 0.000 0.780 202 A CB -0.555 18.015 19.000 -0.718 0.000 0.828 202 A HN 0.251 nan 8.150 nan 0.000 0.476 203 Y N 1.216 121.277 120.300 -0.398 0.000 2.030 203 Y HA -0.284 4.266 4.550 0.000 0.000 0.274 203 Y C 2.362 178.004 175.900 -0.431 0.000 1.153 203 Y CA 2.407 60.129 58.100 -0.630 0.000 1.115 203 Y CB 0.013 37.945 38.460 -0.880 0.000 0.969 203 Y HN 0.328 nan 8.280 nan 0.000 0.488 204 E N 0.229 120.237 120.200 -0.320 0.000 2.077 204 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 204 E C 1.837 178.290 176.600 -0.244 0.000 0.989 204 E CA 1.552 57.773 56.400 -0.299 0.000 0.800 204 E CB -0.469 29.175 29.700 -0.093 0.000 0.746 204 E HN 0.614 nan 8.360 nan 0.000 0.452 205 D N 0.015 120.323 120.400 -0.153 0.000 2.144 205 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 205 D C 1.891 178.156 176.300 -0.058 0.000 0.984 205 D CA 1.252 55.224 54.000 -0.046 0.000 0.834 205 D CB -0.346 40.505 40.800 0.086 0.000 0.955 205 D HN 0.136 nan 8.370 nan 0.000 0.465 206 T N 0.314 114.789 114.554 -0.132 0.000 2.737 206 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 206 T C 2.271 176.897 174.700 -0.123 0.000 1.038 206 T CA 0.590 62.663 62.100 -0.043 0.000 1.144 206 T CB -0.317 68.580 68.868 0.048 0.000 0.866 206 T HN -0.040 nan 8.240 nan 0.000 0.434 207 V N 1.793 121.496 119.914 -0.350 0.000 2.380 207 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 207 V C 2.502 178.482 176.094 -0.191 0.000 1.063 207 V CA 1.786 63.876 62.300 -0.350 0.000 1.055 207 V CB -0.573 30.905 31.823 -0.575 0.000 0.657 207 V HN 0.459 nan 8.190 nan 0.000 0.455 208 K N -0.129 120.186 120.400 -0.142 0.000 2.063 208 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 208 K C 2.003 178.595 176.600 -0.013 0.000 1.048 208 K CA 1.833 58.082 56.287 -0.064 0.000 0.928 208 K CB -0.178 32.300 32.500 -0.036 0.000 0.713 208 K HN 0.360 nan 8.250 nan 0.000 0.442 209 V N 1.330 121.262 119.914 0.030 0.000 2.358 209 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 209 V C 2.341 178.499 176.094 0.106 0.000 1.047 209 V CA 1.902 64.278 62.300 0.127 0.000 1.035 209 V CB -0.420 31.542 31.823 0.231 0.000 0.658 209 V HN 0.377 nan 8.190 nan 0.000 0.452 210 M N -0.472 119.079 119.600 -0.081 0.000 2.106 210 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 210 M C 2.368 178.538 176.300 -0.216 0.000 1.068 210 M CA 1.939 56.986 55.300 -0.422 0.000 1.100 210 M CB -0.549 31.789 32.600 -0.437 0.000 1.351 210 M HN 0.173 nan 8.290 nan 0.000 0.404 211 R N -0.217 120.217 120.500 -0.110 0.000 2.193 211 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 211 R C 2.238 178.532 176.300 -0.011 0.000 1.110 211 R CA 1.721 57.785 56.100 -0.061 0.000 0.988 211 R CB -0.684 29.584 30.300 -0.053 0.000 0.871 211 R HN 0.559 nan 8.270 nan 0.000 0.458 212 T N -1.449 113.121 114.554 0.027 0.000 3.072 212 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 212 T C 1.151 175.902 174.700 0.086 0.000 1.127 212 T CA 0.406 62.543 62.100 0.061 0.000 1.107 212 T CB -0.212 68.710 68.868 0.090 0.000 0.910 212 T HN 0.311 nan 8.240 nan 0.000 0.513 213 L N 0.284 121.565 121.223 0.097 0.000 4.179 213 L HA -0.141 4.199 4.340 -0.000 0.000 0.418 213 L C -0.456 176.549 176.870 0.225 0.000 1.168 213 L CA 0.635 55.561 54.840 0.143 0.000 0.972 213 L CB -2.823 39.282 42.059 0.078 0.000 2.005 213 L HN 0.385 nan 8.230 nan 0.000 0.935 214 T N 0.382 115.102 114.554 0.277 0.000 2.912 214 T HA 0.437 4.787 4.350 -0.000 0.000 0.326 214 T C -2.209 172.568 174.700 0.128 0.000 1.080 214 T CA -1.081 61.122 62.100 0.171 0.000 1.000 214 T CB 1.798 70.729 68.868 0.104 0.000 1.008 214 T HN -0.051 nan 8.240 nan 0.000 0.473 215 P HA 0.138 nan 4.420 nan 0.000 0.271 215 P C 1.133 178.316 177.300 -0.196 0.000 1.218 215 P CA -0.256 62.508 63.100 -0.560 0.000 0.780 215 P CB 0.756 32.089 31.700 -0.611 0.000 0.901 216 T N -1.309 113.183 114.554 -0.103 0.000 3.014 216 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 216 T C 0.262 174.875 174.700 -0.146 0.000 1.078 216 T CA 0.969 63.089 62.100 0.032 0.000 1.135 216 T CB -0.550 68.486 68.868 0.281 0.000 0.895 216 T HN 0.492 nan 8.240 nan 0.000 0.480 217 H N -0.733 118.257 119.070 -0.132 0.000 2.806 217 H HA 0.714 5.270 4.556 0.000 0.000 0.367 217 H C -1.456 173.780 175.328 -0.153 0.000 1.136 217 H CA -0.857 55.128 56.048 -0.104 0.000 1.178 217 H CB 2.271 32.016 29.762 -0.029 0.000 1.718 217 H HN 0.025 nan 8.280 nan 0.000 0.540 218 V N 3.485 123.349 119.914 -0.085 0.000 2.482 218 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 218 V C -0.642 175.284 176.094 -0.279 0.000 1.026 218 V CA -0.769 61.416 62.300 -0.192 0.000 0.856 218 V CB 1.445 33.140 31.823 -0.213 0.000 1.001 218 V HN 0.681 nan 8.190 nan 0.000 0.424 219 V N 1.345 121.093 119.914 -0.277 0.000 3.007 219 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 219 V C -1.234 174.706 176.094 -0.258 0.000 1.120 219 V CA -0.846 61.272 62.300 -0.304 0.000 0.980 219 V CB 2.369 34.153 31.823 -0.065 0.000 1.033 219 V HN 0.429 nan 8.190 nan 0.000 0.429 220 F N 1.511 121.381 119.950 -0.134 0.000 2.422 220 F HA 0.571 5.098 4.527 -0.000 0.000 0.333 220 F C 1.313 177.008 175.800 -0.175 0.000 1.095 220 F CA -0.660 57.227 58.000 -0.188 0.000 1.038 220 F CB 0.625 39.513 39.000 -0.187 0.000 1.156 220 F HN 0.934 nan 8.300 nan 0.000 0.483 221 N N 1.379 120.069 118.700 -0.016 0.000 2.721 221 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 221 N C 1.013 176.515 175.510 -0.014 0.000 1.072 221 N CA 0.681 53.689 53.050 -0.070 0.000 0.710 221 N CB -0.712 37.717 38.487 -0.097 0.000 0.993 221 N HN 1.178 nan 8.380 nan 0.000 0.547 222 G N -2.120 106.692 108.800 0.019 0.000 2.199 222 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.254 222 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.254 222 G C -0.027 174.948 174.900 0.125 0.000 0.982 222 G CA 0.695 45.859 45.100 0.108 0.000 0.632 222 G HN 1.341 nan 8.290 nan 0.000 0.529 223 A N -1.183 121.665 122.820 0.047 0.000 2.605 223 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 223 A C -0.146 177.423 177.584 -0.026 0.000 1.062 223 A CA 0.100 52.143 52.037 0.009 0.000 0.682 223 A CB 1.128 20.111 19.000 -0.029 0.000 1.278 223 A HN 1.457 nan 8.150 nan 0.000 0.410 224 V N 1.529 121.430 119.914 -0.022 0.000 2.617 224 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 224 V C 1.724 177.781 176.094 -0.062 0.000 1.040 224 V CA 2.009 64.277 62.300 -0.053 0.000 1.149 224 V CB 0.300 32.114 31.823 -0.015 0.000 0.914 224 V HN 2.449 nan 8.190 nan 0.000 0.487 225 G N 3.892 112.635 108.800 -0.095 0.000 2.166 225 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 225 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 225 G C 1.018 175.864 174.900 -0.090 0.000 0.986 225 G CA 0.610 45.648 45.100 -0.103 0.000 0.683 225 G HN 1.431 nan 8.290 nan 0.000 0.527 226 A N -0.617 122.162 122.820 -0.068 0.000 1.978 226 A HA 0.269 4.589 4.320 -0.000 0.000 0.220 226 A C 1.744 179.280 177.584 -0.080 0.000 1.170 226 A CA 1.546 53.550 52.037 -0.055 0.000 0.636 226 A CB -0.110 18.868 19.000 -0.037 0.000 0.810 226 A HN 0.941 nan 8.150 nan 0.000 0.448 227 L N 1.312 122.472 121.223 -0.105 0.000 3.048 227 L HA 0.249 4.589 4.340 -0.000 0.000 0.234 227 L C 0.243 176.997 176.870 -0.193 0.000 1.318 227 L CA -0.152 54.588 54.840 -0.166 0.000 1.109 227 L CB -0.179 41.753 42.059 -0.212 0.000 1.480 227 L HN 0.445 nan 8.230 nan 0.000 0.495 228 T N -4.105 110.355 114.554 -0.156 0.000 2.838 228 T HA 0.820 5.170 4.350 -0.000 0.000 0.292 228 T C 0.585 175.278 174.700 -0.011 0.000 1.113 228 T CA 0.004 62.023 62.100 -0.135 0.000 1.008 228 T CB 2.406 71.118 68.868 -0.260 0.000 1.259 228 T HN 0.373 nan 8.240 nan 0.000 0.520 229 G N 2.074 110.920 108.800 0.076 0.000 2.583 229 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.292 229 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.292 229 G C 0.496 175.425 174.900 0.049 0.000 1.203 229 G CA 1.079 46.219 45.100 0.066 0.000 0.987 229 G HN 1.369 nan 8.290 nan 0.000 0.554 230 D N 0.531 120.954 120.400 0.038 0.000 2.378 230 D HA 0.052 4.692 4.640 -0.000 0.000 0.227 230 D C 1.550 177.876 176.300 0.044 0.000 1.012 230 D CA 1.261 55.286 54.000 0.042 0.000 0.905 230 D CB 0.030 40.854 40.800 0.041 0.000 0.895 230 D HN 0.397 nan 8.370 nan 0.000 0.532 231 K N 0.252 120.663 120.400 0.018 0.000 2.373 231 K HA 0.364 4.684 4.320 -0.000 0.000 0.202 231 K C 0.465 177.013 176.600 -0.087 0.000 1.025 231 K CA -0.276 56.008 56.287 -0.004 0.000 1.115 231 K CB 0.843 33.334 32.500 -0.015 0.000 0.858 231 K HN 0.189 nan 8.250 nan 0.000 0.525 232 A N 1.424 124.205 122.820 -0.065 0.000 2.483 232 A HA 0.212 4.532 4.320 -0.000 0.000 0.238 232 A C 0.491 177.920 177.584 -0.258 0.000 1.070 232 A CA -0.039 51.921 52.037 -0.129 0.000 0.770 232 A CB 0.045 19.050 19.000 0.008 0.000 1.008 232 A HN 0.233 nan 8.150 nan 0.000 0.497 233 M N 1.331 120.579 119.600 -0.585 0.000 2.226 233 M HA 0.316 4.796 4.480 -0.000 0.000 0.324 233 M C 0.704 176.765 176.300 -0.398 0.000 1.112 233 M CA 0.467 55.230 55.300 -0.896 0.000 1.176 233 M CB 0.769 32.137 32.600 -2.053 0.000 1.430 233 M HN 0.870 nan 8.290 nan 0.000 0.462 234 T N -0.629 113.913 114.554 -0.021 0.000 2.907 234 T HA 0.926 5.276 4.350 -0.000 0.000 0.292 234 T C -0.839 173.986 174.700 0.208 0.000 1.043 234 T CA -0.873 61.304 62.100 0.129 0.000 1.003 234 T CB 2.046 70.992 68.868 0.130 0.000 1.084 234 T HN 0.868 nan 8.240 nan 0.000 0.483 235 A N 0.804 123.631 122.820 0.012 0.000 2.515 235 A HA 1.029 5.349 4.320 -0.000 0.000 0.299 235 A C -1.247 176.244 177.584 -0.155 0.000 1.179 235 A CA -0.696 51.261 52.037 -0.133 0.000 0.656 235 A CB 0.901 19.579 19.000 -0.536 0.000 1.306 235 A HN 1.849 nan 8.150 nan 0.000 0.459 236 A N -0.666 122.081 122.820 -0.123 0.000 2.498 236 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 236 A C -0.554 177.034 177.584 0.007 0.000 1.075 236 A CA -0.471 51.543 52.037 -0.038 0.000 0.714 236 A CB 0.921 19.927 19.000 0.010 0.000 1.299 236 A HN 1.671 nan 8.150 nan 0.000 0.407 237 V N 1.475 121.423 119.914 0.056 0.000 2.584 237 V HA 0.342 4.462 4.120 -0.000 0.000 0.303 237 V C 1.652 177.780 176.094 0.056 0.000 1.035 237 V CA 2.216 64.568 62.300 0.086 0.000 1.172 237 V CB 0.075 31.946 31.823 0.079 0.000 0.896 237 V HN 2.240 nan 8.190 nan 0.000 0.486 238 G N 3.451 112.281 108.800 0.049 0.000 2.217 238 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 238 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 238 G C 0.203 175.119 174.900 0.026 0.000 0.990 238 G CA 0.287 45.399 45.100 0.021 0.000 0.627 238 G HN 0.775 nan 8.290 nan 0.000 0.522 239 E N 1.155 121.388 120.200 0.055 0.000 2.338 239 E HA 0.476 4.826 4.350 -0.000 0.000 0.272 239 E C 0.138 176.768 176.600 0.049 0.000 1.029 239 E CA -0.405 56.028 56.400 0.056 0.000 0.872 239 E CB 0.306 30.042 29.700 0.059 0.000 1.015 239 E HN 0.324 nan 8.360 nan 0.000 0.417 240 K N 3.047 123.438 120.400 -0.015 0.000 2.253 240 K HA 0.322 4.642 4.320 -0.000 0.000 0.277 240 K C -1.143 175.323 176.600 -0.224 0.000 1.053 240 K CA -0.594 55.583 56.287 -0.184 0.000 0.892 240 K CB 1.608 34.030 32.500 -0.129 0.000 1.102 240 K HN 0.208 nan 8.250 nan 0.000 0.469 241 V N 4.449 124.196 119.914 -0.278 0.000 2.540 241 V HA 0.295 4.415 4.120 -0.000 0.000 0.302 241 V C -0.782 175.161 176.094 -0.252 0.000 1.035 241 V CA -1.046 61.188 62.300 -0.110 0.000 0.873 241 V CB 1.660 33.613 31.823 0.217 0.000 0.992 241 V HN 0.565 nan 8.190 nan 0.000 0.428 242 L N 6.267 127.346 121.223 -0.240 0.000 2.275 242 L HA 0.617 4.957 4.340 -0.000 0.000 0.288 242 L C -0.523 176.333 176.870 -0.024 0.000 1.046 242 L CA 0.272 55.017 54.840 -0.158 0.000 0.805 242 L CB 0.969 42.771 42.059 -0.429 0.000 1.193 242 L HN 0.541 nan 8.230 nan 0.000 0.426 243 I N 6.026 126.660 120.570 0.106 0.000 2.354 243 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 243 I C -0.614 175.633 176.117 0.218 0.000 1.007 243 I CA -0.763 60.627 61.300 0.149 0.000 1.167 243 I CB 1.558 39.622 38.000 0.106 0.000 1.320 243 I HN 0.220 nan 8.210 nan 0.000 0.458 244 V N 5.860 125.892 119.914 0.197 0.000 2.465 244 V HA 0.253 4.373 4.120 -0.000 0.000 0.279 244 V C -0.396 175.909 176.094 0.353 0.000 1.045 244 V CA -0.353 62.101 62.300 0.256 0.000 0.938 244 V CB 1.158 33.080 31.823 0.165 0.000 0.986 244 V HN 0.645 nan 8.190 nan 0.000 0.467 245 H N 2.691 121.917 119.070 0.259 0.000 2.667 245 H HA 0.672 5.228 4.556 0.000 0.000 0.353 245 H C -0.286 175.154 175.328 0.186 0.000 1.072 245 H CA -0.239 55.931 56.048 0.205 0.000 1.214 245 H CB 1.622 31.525 29.762 0.235 0.000 1.600 245 H HN 0.793 nan 8.280 nan 0.000 0.527 246 S N 4.490 120.393 115.700 0.338 0.000 2.599 246 S HA 0.466 4.936 4.470 -0.000 0.000 0.294 246 S C -1.161 173.551 174.600 0.186 0.000 1.094 246 S CA -0.965 57.385 58.200 0.249 0.000 0.931 246 S CB 2.484 65.817 63.200 0.222 0.000 1.093 246 S HN 0.616 nan 8.310 nan 0.000 0.488 247 Q N 0.467 120.326 119.800 0.099 0.000 2.406 247 Q HA 0.500 4.840 4.340 -0.000 0.000 0.244 247 Q C -0.015 175.982 176.000 -0.004 0.000 0.884 247 Q CA -0.338 55.487 55.803 0.037 0.000 0.813 247 Q CB 1.690 30.446 28.738 0.031 0.000 1.368 247 Q HN 0.977 nan 8.270 nan 0.000 0.439 248 A N 3.111 125.906 122.820 -0.041 0.000 2.169 248 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 248 A C 1.170 178.700 177.584 -0.091 0.000 1.153 248 A CA 1.422 53.411 52.037 -0.079 0.000 0.756 248 A CB 0.165 19.085 19.000 -0.134 0.000 0.813 248 A HN 0.616 nan 8.150 nan 0.000 0.471 249 N N -1.670 116.997 118.700 -0.055 0.000 2.266 249 N HA 0.146 4.886 4.740 -0.000 0.000 0.217 249 N C 0.153 175.668 175.510 0.007 0.000 1.211 249 N CA 0.033 53.064 53.050 -0.031 0.000 0.881 249 N CB 0.530 39.008 38.487 -0.015 0.000 1.153 249 N HN 0.334 nan 8.380 nan 0.000 0.489 250 R N 0.158 120.659 120.500 0.002 0.000 2.668 250 R HA 0.246 4.586 4.340 -0.000 0.000 0.272 250 R C -1.512 174.769 176.300 -0.032 0.000 1.019 250 R CA -0.631 55.477 56.100 0.014 0.000 0.894 250 R CB 0.927 31.254 30.300 0.045 0.000 1.228 250 R HN 0.012 nan 8.270 nan 0.000 0.460 251 D N 1.192 121.571 120.400 -0.036 0.000 2.419 251 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 251 D C -0.121 176.076 176.300 -0.172 0.000 1.165 251 D CA 0.782 54.683 54.000 -0.165 0.000 0.882 251 D CB 1.406 42.202 40.800 -0.006 0.000 1.201 251 D HN 0.428 nan 8.370 nan 0.000 0.443 252 T N -0.506 113.842 114.554 -0.345 0.000 2.841 252 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 252 T C -1.407 173.099 174.700 -0.324 0.000 1.166 252 T CA -1.005 60.948 62.100 -0.244 0.000 1.007 252 T CB 1.056 69.822 68.868 -0.171 0.000 1.253 252 T HN 0.517 nan 8.240 nan 0.000 0.511 253 R N 1.915 122.289 120.500 -0.211 0.000 2.629 253 R HA 0.409 4.749 4.340 -0.000 0.000 0.275 253 R C -3.211 172.857 176.300 -0.386 0.000 1.719 253 R CA -1.778 54.221 56.100 -0.168 0.000 1.472 253 R CB 0.756 31.101 30.300 0.075 0.000 1.237 253 R HN 0.312 nan 8.270 nan 0.000 0.589 254 P HA 0.060 nan 4.420 nan 0.000 0.271 254 P C -1.126 175.403 177.300 -1.284 0.000 1.218 254 P CA 0.074 62.537 63.100 -1.061 0.000 0.780 254 P CB 0.485 31.458 31.700 -1.212 0.000 0.901 255 H N 1.322 119.787 119.070 -1.009 0.000 3.026 255 H HA 0.489 5.045 4.556 -0.000 0.000 0.352 255 H C -1.720 173.438 175.328 -0.284 0.000 1.090 255 H CA -0.886 54.794 56.048 -0.612 0.000 1.268 255 H CB 0.773 30.428 29.762 -0.178 0.000 1.816 255 H HN 0.182 nan 8.280 nan 0.000 0.518 256 L N 6.858 127.923 121.223 -0.264 0.000 2.259 256 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 256 L C -0.899 176.012 176.870 0.069 0.000 1.051 256 L CA -0.159 54.739 54.840 0.095 0.000 0.824 256 L CB -0.030 42.041 42.059 0.020 0.000 1.206 256 L HN 0.617 nan 8.230 nan 0.000 0.429 257 I N 6.521 127.325 120.570 0.391 0.000 2.505 257 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 257 I C 1.398 177.660 176.117 0.242 0.000 1.104 257 I CA 0.861 62.393 61.300 0.387 0.000 1.387 257 I CB 0.052 38.256 38.000 0.340 0.000 1.404 257 I HN 0.916 nan 8.210 nan 0.000 0.528 258 G N 4.139 113.012 108.800 0.123 0.000 2.213 258 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.226 258 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.226 258 G C 0.308 175.281 174.900 0.121 0.000 0.992 258 G CA -0.219 44.892 45.100 0.020 0.000 0.632 258 G HN 0.944 nan 8.290 nan 0.000 0.511 259 G N -1.324 107.464 108.800 -0.019 0.000 3.257 259 G HA2 0.764 4.724 3.960 -0.000 0.000 0.205 259 G HA3 0.764 4.724 3.960 -0.000 0.000 0.205 259 G C -0.834 173.486 174.900 -0.967 0.000 1.234 259 G CA -0.143 44.723 45.100 -0.391 0.000 0.918 259 G HN 0.628 nan 8.290 nan 0.000 0.602 260 H N -2.574 115.971 119.070 -0.876 0.000 2.960 260 H HA 0.556 5.112 4.556 0.000 0.000 0.323 260 H C -0.134 174.886 175.328 -0.513 0.000 1.326 260 H CA -0.193 55.585 56.048 -0.450 0.000 1.124 260 H CB 1.772 31.428 29.762 -0.177 0.000 1.853 260 H HN 0.791 nan 8.280 nan 0.000 0.536 261 G N 0.200 108.916 108.800 -0.141 0.000 2.428 261 G HA2 0.157 4.117 3.960 -0.000 0.000 0.320 261 G HA3 0.157 4.117 3.960 -0.000 0.000 0.320 261 G C -0.245 174.511 174.900 -0.239 0.000 1.098 261 G CA -0.379 44.445 45.100 -0.460 0.000 0.984 261 G HN 0.580 nan 8.290 nan 0.000 0.444 262 D N 1.179 121.551 120.400 -0.046 0.000 2.117 262 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 262 D C -0.097 175.817 176.300 -0.642 0.000 0.987 262 D CA 1.546 55.399 54.000 -0.245 0.000 0.829 262 D CB 0.113 40.846 40.800 -0.111 0.000 0.961 262 D HN 0.507 nan 8.370 nan 0.000 0.460 263 Y N -0.838 119.343 120.300 -0.198 0.000 2.373 263 Y HA 0.483 5.033 4.550 0.000 0.000 0.336 263 Y C -0.433 175.125 175.900 -0.571 0.000 0.979 263 Y CA -0.946 56.875 58.100 -0.466 0.000 1.080 263 Y CB 2.314 40.384 38.460 -0.649 0.000 1.190 263 Y HN -0.423 nan 8.280 nan 0.000 0.446 264 V N 2.747 122.352 119.914 -0.515 0.000 2.482 264 V HA 0.202 4.322 4.120 -0.000 0.000 0.295 264 V C -0.997 174.892 176.094 -0.341 0.000 1.026 264 V CA -1.132 60.890 62.300 -0.463 0.000 0.856 264 V CB 1.428 32.871 31.823 -0.633 0.000 1.001 264 V HN 0.786 nan 8.190 nan 0.000 0.424 265 W N 4.172 125.481 121.300 0.016 0.000 2.072 265 W HA 0.324 4.985 4.660 0.000 0.000 0.413 265 W C 1.102 177.628 176.519 0.012 0.000 0.865 265 W CA -0.236 57.139 57.345 0.050 0.000 1.579 265 W CB 0.626 30.163 29.460 0.128 0.000 1.720 265 W HN 0.822 nan 8.180 nan 0.000 0.301 266 A N 1.757 124.665 122.820 0.147 0.000 1.969 266 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 266 A C 2.125 179.798 177.584 0.149 0.000 1.169 266 A CA 2.217 54.357 52.037 0.172 0.000 0.635 266 A CB -0.582 18.529 19.000 0.185 0.000 0.810 266 A HN 0.473 nan 8.150 nan 0.000 0.445 267 T N -4.424 110.200 114.554 0.116 0.000 3.088 267 T HA 0.346 4.696 4.350 -0.000 0.000 0.259 267 T C 1.495 176.171 174.700 -0.040 0.000 1.122 267 T CA 1.188 63.319 62.100 0.052 0.000 1.095 267 T CB -0.157 68.738 68.868 0.045 0.000 0.930 267 T HN 1.694 nan 8.240 nan 0.000 0.508 268 G N 1.322 110.111 108.800 -0.018 0.000 2.179 268 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 268 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 268 G C -0.064 174.502 174.900 -0.557 0.000 0.977 268 G CA 0.149 45.116 45.100 -0.221 0.000 0.641 268 G HN 0.625 nan 8.290 nan 0.000 0.533 269 K N 0.078 120.272 120.400 -0.343 0.000 2.265 269 K HA 0.572 4.892 4.320 -0.000 0.000 0.267 269 K C 0.638 177.140 176.600 -0.164 0.000 0.994 269 K CA -1.085 54.962 56.287 -0.400 0.000 0.860 269 K CB 0.871 33.252 32.500 -0.199 0.000 1.099 269 K HN 0.149 nan 8.250 nan 0.000 0.448 270 F N 0.687 120.568 119.950 -0.115 0.000 2.407 270 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 270 F C 1.455 177.301 175.800 0.075 0.000 1.097 270 F CA 0.256 58.160 58.000 -0.161 0.000 1.422 270 F CB 0.180 39.001 39.000 -0.298 0.000 1.067 270 F HN 0.431 nan 8.300 nan 0.000 0.539 271 N N -0.349 118.481 118.700 0.218 0.000 2.515 271 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 271 N C 0.117 175.729 175.510 0.169 0.000 1.109 271 N CA 0.578 53.732 53.050 0.174 0.000 0.903 271 N CB -0.184 38.374 38.487 0.119 0.000 0.969 271 N HN -0.005 nan 8.380 nan 0.000 0.450 272 T N 3.188 117.862 114.554 0.200 0.000 2.733 272 T HA 0.296 4.646 4.350 -0.000 0.000 0.294 272 T C -2.476 172.372 174.700 0.246 0.000 0.956 272 T CA -1.316 60.890 62.100 0.178 0.000 0.987 272 T CB 1.749 70.701 68.868 0.140 0.000 0.920 272 T HN -0.040 nan 8.240 nan 0.000 0.470 273 P HA 0.129 nan 4.420 nan 0.000 0.265 273 P C -2.330 174.970 177.300 -0.000 0.000 1.187 273 P CA -1.072 62.096 63.100 0.114 0.000 0.766 273 P CB -0.258 31.476 31.700 0.057 0.000 0.820 274 P HA 0.122 nan 4.420 nan 0.000 0.275 274 P C -0.523 176.619 177.300 -0.264 0.000 1.228 274 P CA -0.022 62.773 63.100 -0.509 0.000 0.786 274 P CB 0.705 31.674 31.700 -1.218 0.000 0.927 275 D N 0.256 120.522 120.400 -0.223 0.000 2.357 275 D HA 0.235 4.875 4.640 -0.000 0.000 0.242 275 D C 0.242 176.408 176.300 -0.223 0.000 1.153 275 D CA 0.151 54.057 54.000 -0.158 0.000 0.918 275 D CB 0.769 41.511 40.800 -0.096 0.000 1.181 275 D HN 0.190 nan 8.370 nan 0.000 0.435 276 V N -2.423 117.375 119.914 -0.193 0.000 3.001 276 V HA 0.451 4.571 4.120 -0.000 0.000 0.314 276 V C -0.414 175.547 176.094 -0.221 0.000 1.099 276 V CA -0.967 61.167 62.300 -0.277 0.000 0.989 276 V CB 2.068 33.713 31.823 -0.296 0.000 1.040 276 V HN 0.503 nan 8.190 nan 0.000 0.434 277 D N 0.212 120.452 120.400 -0.266 0.000 2.772 277 D HA -0.136 4.504 4.640 -0.000 0.000 0.233 277 D C 0.186 176.431 176.300 -0.091 0.000 1.143 277 D CA 1.033 54.910 54.000 -0.206 0.000 0.700 277 D CB -0.680 40.001 40.800 -0.198 0.000 1.076 277 D HN 0.803 nan 8.370 nan 0.000 0.430 278 Q N 0.149 119.917 119.800 -0.054 0.000 2.332 278 Q HA 0.115 4.455 4.340 -0.000 0.000 0.263 278 Q C 1.777 177.930 176.000 0.255 0.000 0.979 278 Q CA 0.228 56.087 55.803 0.093 0.000 0.885 278 Q CB 0.966 29.755 28.738 0.085 0.000 1.218 278 Q HN 0.595 nan 8.270 nan 0.000 0.405 279 E N 0.958 121.311 120.200 0.254 0.000 2.075 279 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 279 E C -0.308 176.403 176.600 0.185 0.000 0.969 279 E CA 0.622 57.148 56.400 0.210 0.000 0.815 279 E CB 0.355 30.174 29.700 0.200 0.000 0.776 279 E HN 0.364 nan 8.360 nan 0.000 0.457 280 T N 1.009 115.715 114.554 0.255 0.000 2.991 280 T HA 0.390 4.740 4.350 -0.000 0.000 0.303 280 T C -1.480 173.370 174.700 0.249 0.000 1.015 280 T CA -0.870 61.293 62.100 0.106 0.000 1.007 280 T CB 0.860 69.744 68.868 0.026 0.000 1.034 280 T HN 0.370 nan 8.240 nan 0.000 0.446 281 W N 2.172 123.506 121.300 0.058 0.000 2.594 281 W HA 0.880 5.540 4.660 -0.000 0.000 0.365 281 W C -1.261 175.341 176.519 0.138 0.000 1.196 281 W CA -1.454 55.940 57.345 0.082 0.000 1.258 281 W CB 0.666 30.159 29.460 0.055 0.000 1.405 281 W HN 0.515 nan 8.180 nan 0.000 0.640 282 F N 2.006 122.068 119.950 0.186 0.000 2.539 282 F HA 0.617 5.144 4.527 0.000 0.000 0.318 282 F C -1.211 174.642 175.800 0.089 0.000 1.135 282 F CA -1.636 56.400 58.000 0.060 0.000 0.915 282 F CB 0.998 40.026 39.000 0.047 0.000 1.176 282 F HN 0.255 nan 8.300 nan 0.000 0.440 283 I N 8.469 128.675 120.570 -0.607 0.000 2.411 283 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 283 I C -2.333 173.373 176.117 -0.686 0.000 1.012 283 I CA -2.102 58.954 61.300 -0.408 0.000 1.119 283 I CB 1.955 39.836 38.000 -0.199 0.000 1.261 283 I HN 0.366 nan 8.210 nan 0.000 0.448 284 P HA 0.111 nan 4.420 nan 0.000 0.274 284 P C 0.196 177.420 177.300 -0.127 0.000 1.231 284 P CA -0.128 62.810 63.100 -0.270 0.000 0.790 284 P CB 0.728 32.444 31.700 0.027 0.000 0.951 285 G N 0.462 109.220 108.800 -0.071 0.000 2.265 285 G HA2 0.274 4.234 3.960 -0.000 0.000 0.240 285 G HA3 0.274 4.234 3.960 -0.000 0.000 0.240 285 G C 1.002 175.921 174.900 0.032 0.000 1.270 285 G CA 0.386 45.476 45.100 -0.017 0.000 0.901 285 G HN 0.911 nan 8.290 nan 0.000 0.507 286 G N -0.255 108.579 108.800 0.056 0.000 2.131 286 G HA2 0.291 4.251 3.960 -0.000 0.000 0.223 286 G HA3 0.291 4.251 3.960 -0.000 0.000 0.223 286 G C 0.292 175.332 174.900 0.233 0.000 0.990 286 G CA 0.673 45.880 45.100 0.177 0.000 0.671 286 G HN 2.134 nan 8.290 nan 0.000 0.521 287 A N -1.264 121.624 122.820 0.112 0.000 2.594 287 A HA 1.105 5.425 4.320 -0.000 0.000 0.291 287 A C -0.090 177.526 177.584 0.053 0.000 1.105 287 A CA 0.266 52.361 52.037 0.096 0.000 0.694 287 A CB 1.257 20.287 19.000 0.049 0.000 1.291 287 A HN 2.078 nan 8.150 nan 0.000 0.410 288 A N -0.393 122.441 122.820 0.024 0.000 2.337 288 A HA 0.932 5.252 4.320 -0.000 0.000 0.331 288 A C 0.208 177.805 177.584 0.021 0.000 1.137 288 A CA -0.056 52.005 52.037 0.040 0.000 0.807 288 A CB 1.438 20.444 19.000 0.010 0.000 1.250 288 A HN 2.175 nan 8.150 nan 0.000 0.468 289 G N -1.163 107.708 108.800 0.119 0.000 2.730 289 G HA2 0.824 4.784 3.960 -0.000 0.000 0.289 289 G HA3 0.824 4.784 3.960 -0.000 0.000 0.289 289 G C -0.899 174.148 174.900 0.245 0.000 1.341 289 G CA -0.104 45.095 45.100 0.164 0.000 0.932 289 G HN 1.802 nan 8.290 nan 0.000 0.481 290 A N -1.121 121.884 122.820 0.308 0.000 2.488 290 A HA 0.914 5.234 4.320 -0.000 0.000 0.298 290 A C -0.502 177.320 177.584 0.396 0.000 1.044 290 A CA 0.020 52.283 52.037 0.377 0.000 0.693 290 A CB 1.577 20.816 19.000 0.399 0.000 1.272 290 A HN 2.157 nan 8.150 nan 0.000 0.402 291 A N 1.207 124.195 122.820 0.280 0.000 2.371 291 A HA 0.793 5.113 4.320 -0.000 0.000 0.311 291 A C -1.377 176.355 177.584 0.247 0.000 1.068 291 A CA -0.395 51.666 52.037 0.041 0.000 0.744 291 A CB 0.859 19.651 19.000 -0.346 0.000 1.239 291 A HN 1.468 nan 8.150 nan 0.000 0.435 292 F N 2.388 122.409 119.950 0.117 0.000 2.458 292 F HA 0.695 5.222 4.527 0.000 0.000 0.336 292 F C -1.247 174.659 175.800 0.177 0.000 1.114 292 F CA -0.637 57.492 58.000 0.216 0.000 0.987 292 F CB 1.406 40.618 39.000 0.354 0.000 1.130 292 F HN 0.591 nan 8.300 nan 0.000 0.458 293 Y N 3.505 123.734 120.300 -0.118 0.000 2.470 293 Y HA 0.443 4.993 4.550 -0.000 0.000 0.341 293 Y C -1.042 174.706 175.900 -0.253 0.000 1.021 293 Y CA -1.035 56.960 58.100 -0.175 0.000 1.025 293 Y CB 1.969 40.187 38.460 -0.403 0.000 1.266 293 Y HN 0.524 nan 8.280 nan 0.000 0.448 294 T N 7.190 121.324 114.554 -0.700 0.000 2.743 294 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 294 T C -0.559 173.530 174.700 -1.018 0.000 0.972 294 T CA -0.206 61.555 62.100 -0.566 0.000 0.967 294 T CB -0.395 68.337 68.868 -0.227 0.000 0.926 294 T HN 0.359 nan 8.240 nan 0.000 0.459 295 F N 2.614 122.205 119.950 -0.599 0.000 2.572 295 F HA 0.115 4.642 4.527 0.000 0.000 0.370 295 F C 1.823 177.490 175.800 -0.222 0.000 1.103 295 F CA 0.248 58.013 58.000 -0.392 0.000 1.286 295 F CB 0.775 39.659 39.000 -0.193 0.000 1.105 295 F HN 0.491 nan 8.300 nan 0.000 0.583 296 Q N 1.093 120.934 119.800 0.068 0.000 2.211 296 Q HA 0.166 4.506 4.340 -0.000 0.000 0.242 296 Q C -0.329 175.707 176.000 0.060 0.000 0.825 296 Q CA 0.280 56.101 55.803 0.031 0.000 0.951 296 Q CB 1.234 29.961 28.738 -0.018 0.000 1.130 296 Q HN 0.613 nan 8.270 nan 0.000 0.496 297 Q N 1.141 121.069 119.800 0.212 0.000 2.372 297 Q HA 0.466 4.806 4.340 -0.000 0.000 0.273 297 Q C -2.512 173.727 176.000 0.398 0.000 1.078 297 Q CA -1.794 54.107 55.803 0.163 0.000 0.806 297 Q CB 2.931 31.688 28.738 0.032 0.000 1.332 297 Q HN -0.016 nan 8.270 nan 0.000 0.435 298 P HA 0.534 nan 4.420 nan 0.000 0.278 298 P C 0.062 177.612 177.300 0.416 0.000 1.266 298 P CA 0.283 63.602 63.100 0.365 0.000 0.807 298 P CB 1.096 32.971 31.700 0.292 0.000 1.094 299 G N -0.342 108.654 108.800 0.326 0.000 2.362 299 G HA2 0.001 3.961 3.960 -0.000 0.000 0.517 299 G HA3 0.001 3.961 3.960 -0.000 0.000 0.517 299 G C -1.451 173.610 174.900 0.269 0.000 1.256 299 G CA -0.759 44.478 45.100 0.228 0.000 1.027 299 G HN 0.451 nan 8.290 nan 0.000 0.491 300 I N 0.930 121.588 120.570 0.148 0.000 2.365 300 I HA 0.555 4.725 4.170 -0.000 0.000 0.291 300 I C -0.269 175.947 176.117 0.165 0.000 1.004 300 I CA -0.960 60.446 61.300 0.176 0.000 1.311 300 I CB 0.421 38.435 38.000 0.023 0.000 1.401 300 I HN 0.418 nan 8.210 nan 0.000 0.491 301 Y N 3.500 123.935 120.300 0.225 0.000 2.509 301 Y HA 0.704 5.254 4.550 -0.000 0.000 0.341 301 Y C 0.408 176.505 175.900 0.328 0.000 1.038 301 Y CA -1.119 57.154 58.100 0.289 0.000 1.089 301 Y CB 1.782 40.476 38.460 0.390 0.000 1.241 301 Y HN 0.619 nan 8.280 nan 0.000 0.468 302 A N 1.986 125.097 122.820 0.484 0.000 2.317 302 A HA 0.588 4.908 4.320 -0.000 0.000 0.327 302 A C -2.071 175.844 177.584 0.551 0.000 1.178 302 A CA -0.592 51.766 52.037 0.534 0.000 0.817 302 A CB 0.371 19.652 19.000 0.468 0.000 1.189 302 A HN 0.692 nan 8.150 nan 0.000 0.489 303 Y N 3.021 123.564 120.300 0.406 0.000 2.334 303 Y HA 0.534 5.084 4.550 -0.000 0.000 0.336 303 Y C -0.328 175.742 175.900 0.283 0.000 0.960 303 Y CA -0.649 57.640 58.100 0.315 0.000 1.164 303 Y CB 1.510 40.177 38.460 0.346 0.000 1.155 303 Y HN 0.853 nan 8.280 nan 0.000 0.478 304 V N 3.261 123.039 119.914 -0.227 0.000 3.040 304 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 304 V C -0.940 175.034 176.094 -0.201 0.000 1.115 304 V CA -1.205 61.017 62.300 -0.130 0.000 0.998 304 V CB 1.953 33.614 31.823 -0.269 0.000 1.042 304 V HN 0.831 nan 8.190 nan 0.000 0.433 305 N N 1.623 120.282 118.700 -0.068 0.000 2.442 305 N HA 0.122 4.862 4.740 -0.000 0.000 0.265 305 N C 0.274 175.689 175.510 -0.158 0.000 1.138 305 N CA 0.125 53.102 53.050 -0.120 0.000 0.956 305 N CB 0.322 38.760 38.487 -0.082 0.000 1.067 305 N HN 0.961 nan 8.380 nan 0.000 0.474 306 H N 3.224 122.179 119.070 -0.192 0.000 2.645 306 H HA 0.064 4.620 4.556 0.000 0.000 0.300 306 H C -0.358 174.906 175.328 -0.106 0.000 1.065 306 H CA -0.058 55.889 56.048 -0.167 0.000 1.173 306 H CB -0.152 29.490 29.762 -0.200 0.000 1.383 306 H HN 0.528 nan 8.280 nan 0.000 0.566 307 N N 1.500 120.198 118.700 -0.002 0.000 2.415 307 N HA -0.013 4.727 4.740 -0.000 0.000 0.246 307 N C 1.070 176.524 175.510 -0.093 0.000 1.078 307 N CA -0.163 52.880 53.050 -0.012 0.000 0.942 307 N CB 0.496 38.976 38.487 -0.012 0.000 1.140 307 N HN 0.352 nan 8.380 nan 0.000 0.501 308 L N 3.893 125.067 121.223 -0.080 0.000 2.275 308 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 308 L C 1.934 178.808 176.870 0.006 0.000 1.119 308 L CA 0.686 55.485 54.840 -0.068 0.000 0.790 308 L CB -0.109 41.949 42.059 -0.002 0.000 0.919 308 L HN 0.579 nan 8.230 nan 0.000 0.443 309 I N -0.199 120.362 120.570 -0.015 0.000 2.202 309 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 309 I C 2.410 178.483 176.117 -0.073 0.000 1.091 309 I CA 1.342 62.632 61.300 -0.018 0.000 1.368 309 I CB -0.324 37.665 38.000 -0.017 0.000 1.058 309 I HN 0.254 nan 8.210 nan 0.000 0.410 310 E N 1.181 121.316 120.200 -0.109 0.000 2.077 310 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 310 E C 2.367 178.808 176.600 -0.265 0.000 0.989 310 E CA 1.365 57.667 56.400 -0.163 0.000 0.800 310 E CB -0.240 29.373 29.700 -0.144 0.000 0.746 310 E HN 0.533 nan 8.360 nan 0.000 0.452 311 A N 0.627 123.235 122.820 -0.354 0.000 1.858 311 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 311 A C 1.794 178.988 177.584 -0.651 0.000 1.190 311 A CA 1.353 53.004 52.037 -0.643 0.000 0.617 311 A CB -0.558 17.847 19.000 -0.992 0.000 0.827 311 A HN 0.232 nan 8.150 nan 0.000 0.443 312 F N -1.588 118.288 119.950 -0.123 0.000 2.717 312 F HA 0.177 4.704 4.527 -0.000 0.000 0.297 312 F C 2.329 178.078 175.800 -0.085 0.000 1.113 312 F CA 0.209 58.153 58.000 -0.092 0.000 1.319 312 F CB 0.496 39.448 39.000 -0.080 0.000 1.097 312 F HN 0.110 nan 8.300 nan 0.000 0.595 313 E N 0.170 120.393 120.200 0.037 0.000 2.206 313 E HA 0.170 4.520 4.350 -0.000 0.000 0.195 313 E C 2.046 178.597 176.600 -0.082 0.000 0.935 313 E CA 0.672 57.064 56.400 -0.013 0.000 0.875 313 E CB 0.191 29.881 29.700 -0.017 0.000 0.841 313 E HN 0.366 nan 8.360 nan 0.000 0.477 314 L N -0.910 120.236 121.223 -0.127 0.000 2.554 314 L HA 0.283 4.623 4.340 -0.000 0.000 0.225 314 L C 1.359 178.115 176.870 -0.189 0.000 1.104 314 L CA 0.667 55.402 54.840 -0.175 0.000 0.866 314 L CB 0.415 42.375 42.059 -0.165 0.000 1.047 314 L HN 0.253 nan 8.230 nan 0.000 0.468 315 G N -0.032 108.635 108.800 -0.221 0.000 2.227 315 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.168 315 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.168 315 G C 0.423 175.052 174.900 -0.451 0.000 1.006 315 G CA -0.149 44.802 45.100 -0.249 0.000 0.684 315 G HN 0.284 nan 8.290 nan 0.000 0.489 316 A N 0.310 122.777 122.820 -0.587 0.000 3.168 316 A HA 0.855 5.175 4.320 -0.000 0.000 0.260 316 A C 0.636 177.699 177.584 -0.868 0.000 1.598 316 A CA 1.064 52.469 52.037 -1.053 0.000 1.285 316 A CB -0.613 17.923 19.000 -0.774 0.000 1.149 316 A HN 1.992 nan 8.150 nan 0.000 0.630 317 A N 0.466 122.927 122.820 -0.598 0.000 2.408 317 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 317 A C -0.155 177.471 177.584 0.070 0.000 1.040 317 A CA 0.187 52.131 52.037 -0.155 0.000 0.707 317 A CB 1.020 19.852 19.000 -0.281 0.000 1.235 317 A HN 1.611 nan 8.150 nan 0.000 0.418 318 A N 1.746 124.768 122.820 0.337 0.000 2.346 318 A HA 0.897 5.217 4.320 -0.000 0.000 0.313 318 A C -0.588 177.128 177.584 0.220 0.000 1.140 318 A CA -0.561 51.573 52.037 0.161 0.000 0.826 318 A CB 0.877 19.992 19.000 0.191 0.000 1.332 318 A HN 0.960 nan 8.150 nan 0.000 0.457 319 H N -1.220 117.895 119.070 0.075 0.000 2.622 319 H HA 0.573 5.129 4.556 -0.000 0.000 0.363 319 H C -1.691 173.621 175.328 -0.026 0.000 1.151 319 H CA -0.423 55.702 56.048 0.128 0.000 1.184 319 H CB 1.917 31.744 29.762 0.108 0.000 1.643 319 H HN 0.514 nan 8.280 nan 0.000 0.531 320 F N 1.362 121.463 119.950 0.251 0.000 2.469 320 F HA 0.350 4.877 4.527 0.000 0.000 0.332 320 F C -0.068 175.811 175.800 0.131 0.000 1.103 320 F CA -0.786 57.270 58.000 0.093 0.000 0.979 320 F CB 1.581 40.592 39.000 0.019 0.000 1.137 320 F HN 0.238 nan 8.300 nan 0.000 0.463 321 K N 2.913 123.435 120.400 0.205 0.000 2.235 321 K HA 0.664 4.984 4.320 -0.000 0.000 0.266 321 K C -1.372 175.295 176.600 0.113 0.000 0.980 321 K CA -0.652 55.734 56.287 0.166 0.000 0.849 321 K CB 1.996 34.559 32.500 0.105 0.000 1.098 321 K HN 0.301 nan 8.250 nan 0.000 0.445 322 V N 2.682 122.676 119.914 0.132 0.000 2.531 322 V HA 0.273 4.393 4.120 -0.000 0.000 0.301 322 V C 0.118 176.271 176.094 0.098 0.000 1.034 322 V CA -0.933 61.385 62.300 0.031 0.000 0.865 322 V CB 1.665 33.468 31.823 -0.033 0.000 0.995 322 V HN 0.934 nan 8.190 nan 0.000 0.424 323 T N 1.247 115.837 114.554 0.059 0.000 2.902 323 T HA 0.906 5.256 4.350 -0.000 0.000 0.280 323 T C 0.321 175.075 174.700 0.090 0.000 0.992 323 T CA 0.167 62.314 62.100 0.078 0.000 1.015 323 T CB 1.759 70.661 68.868 0.057 0.000 1.044 323 T HN 1.821 nan 8.240 nan 0.000 0.520 324 G N 0.701 109.561 108.800 0.100 0.000 2.331 324 G HA2 0.165 4.125 3.960 -0.000 0.000 0.402 324 G HA3 0.165 4.125 3.960 -0.000 0.000 0.402 324 G C -1.608 173.371 174.900 0.131 0.000 1.275 324 G CA -1.077 44.083 45.100 0.100 0.000 1.003 324 G HN 0.886 nan 8.290 nan 0.000 0.500 325 E N 0.029 120.300 120.200 0.118 0.000 2.227 325 E HA 0.279 4.629 4.350 -0.000 0.000 0.282 325 E C -0.021 176.686 176.600 0.178 0.000 1.015 325 E CA -0.679 55.806 56.400 0.142 0.000 0.823 325 E CB 1.633 31.391 29.700 0.096 0.000 1.081 325 E HN 0.515 nan 8.360 nan 0.000 0.396 326 W N 4.058 125.393 121.300 0.058 0.000 2.210 326 W HA 0.036 4.696 4.660 -0.000 0.000 0.330 326 W C -0.398 176.154 176.519 0.055 0.000 1.334 326 W CA 0.038 57.419 57.345 0.060 0.000 1.227 326 W CB 0.710 30.198 29.460 0.048 0.000 1.178 326 W HN 0.455 nan 8.180 nan 0.000 0.560 327 N N 4.671 122.920 118.700 -0.750 0.000 2.546 327 N HA 0.027 4.767 4.740 -0.000 0.000 0.238 327 N C 0.320 175.499 175.510 -0.552 0.000 0.984 327 N CA -0.049 52.711 53.050 -0.483 0.000 0.935 327 N CB 0.538 38.804 38.487 -0.368 0.000 1.122 327 N HN 0.386 nan 8.380 nan 0.000 0.510 328 D N 1.487 121.818 120.400 -0.115 0.000 2.312 328 D HA -0.130 4.510 4.640 -0.000 0.000 0.211 328 D C 0.755 177.075 176.300 0.033 0.000 0.964 328 D CA 0.572 54.632 54.000 0.100 0.000 0.877 328 D CB 0.483 41.410 40.800 0.213 0.000 0.924 328 D HN 0.605 nan 8.370 nan 0.000 0.515 329 D N 0.901 121.286 120.400 -0.025 0.000 2.097 329 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 329 D C 2.313 178.593 176.300 -0.033 0.000 0.989 329 D CA 0.657 54.646 54.000 -0.018 0.000 0.827 329 D CB -0.107 40.678 40.800 -0.026 0.000 0.966 329 D HN 0.150 nan 8.370 nan 0.000 0.456 330 L N -1.104 120.063 121.223 -0.094 0.000 2.056 330 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 330 L C 1.298 178.143 176.870 -0.043 0.000 1.078 330 L CA 0.591 55.378 54.840 -0.089 0.000 0.749 330 L CB -0.097 41.867 42.059 -0.159 0.000 0.901 330 L HN 0.172 nan 8.230 nan 0.000 0.433 331 M N -1.378 118.197 119.600 -0.043 0.000 2.365 331 M HA 0.311 4.791 4.480 -0.000 0.000 0.288 331 M C -1.442 175.071 176.300 0.356 0.000 1.152 331 M CA -0.134 55.254 55.300 0.147 0.000 0.948 331 M CB 2.382 35.111 32.600 0.215 0.000 1.729 331 M HN -0.245 nan 8.290 nan 0.000 0.487 332 T N 1.458 116.185 114.554 0.288 0.000 2.923 332 T HA 0.396 4.746 4.350 -0.000 0.000 0.311 332 T C -1.447 173.349 174.700 0.160 0.000 1.183 332 T CA -0.371 61.901 62.100 0.287 0.000 1.020 332 T CB 1.879 70.878 68.868 0.219 0.000 1.165 332 T HN 0.663 nan 8.240 nan 0.000 0.482 333 S N 3.326 119.085 115.700 0.098 0.000 2.494 333 S HA 0.263 4.733 4.470 -0.000 0.000 0.312 333 S C 1.489 176.110 174.600 0.035 0.000 1.121 333 S CA -0.648 57.575 58.200 0.039 0.000 1.068 333 S CB -0.309 62.880 63.200 -0.018 0.000 1.141 333 S HN 0.547 nan 8.310 nan 0.000 0.527 334 V N 5.024 124.963 119.914 0.041 0.000 2.343 334 V HA 0.026 4.146 4.120 -0.000 0.000 0.247 334 V C 0.750 176.855 176.094 0.019 0.000 1.051 334 V CA 1.233 63.553 62.300 0.033 0.000 1.036 334 V CB -0.476 31.367 31.823 0.034 0.000 0.654 334 V HN 0.740 nan 8.190 nan 0.000 0.451 335 L N -0.007 121.224 121.223 0.013 0.000 2.441 335 L HA 0.767 5.107 4.340 -0.000 0.000 0.270 335 L C -0.096 176.771 176.870 -0.004 0.000 0.973 335 L CA -0.402 54.440 54.840 0.004 0.000 0.842 335 L CB 1.124 43.185 42.059 0.005 0.000 1.239 335 L HN 0.033 nan 8.230 nan 0.000 0.406 336 A N 5.628 128.441 122.820 -0.012 0.000 2.425 336 A HA 0.605 4.925 4.320 -0.000 0.000 0.242 336 A C -2.241 175.333 177.584 -0.018 0.000 1.077 336 A CA -0.977 51.047 52.037 -0.022 0.000 0.781 336 A CB -0.722 18.259 19.000 -0.032 0.000 1.020 336 A HN 0.664 nan 8.150 nan 0.000 0.494 337 P HA 0.067 nan 4.420 nan 0.000 0.257 337 P C -0.376 176.914 177.300 -0.017 0.000 1.162 337 P CA 1.033 64.122 63.100 -0.018 0.000 0.762 337 P CB 0.210 31.896 31.700 -0.023 0.000 0.753 338 S N 1.421 117.113 115.700 -0.013 0.000 2.565 338 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 338 S C -0.118 174.477 174.600 -0.009 0.000 1.153 338 S CA -0.869 57.324 58.200 -0.011 0.000 0.835 338 S CB 1.053 64.247 63.200 -0.010 0.000 1.122 338 S HN 0.475 nan 8.310 nan 0.000 0.462 339 G N 2.063 110.858 108.800 -0.009 0.000 2.265 339 G HA2 0.402 4.362 3.960 -0.000 0.000 0.240 339 G HA3 0.402 4.362 3.960 -0.000 0.000 0.240 339 G C 0.581 175.477 174.900 -0.006 0.000 1.270 339 G CA 0.342 45.438 45.100 -0.007 0.000 0.901 339 G HN 1.208 nan 8.290 nan 0.000 0.507 340 T N 0.000 114.551 114.554 -0.005 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 340 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658