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 1j9t_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 PNLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.039 0.000 1.274 4 A CA 0.000 52.074 52.037 0.061 0.000 0.836 4 A CB 0.000 19.062 19.000 0.104 0.000 0.831 5 T N -0.269 114.292 114.554 0.012 0.000 2.847 5 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 5 T C 1.534 176.216 174.700 -0.030 0.000 0.984 5 T CA 0.304 62.401 62.100 -0.004 0.000 0.988 5 T CB 1.319 70.183 68.868 -0.006 0.000 1.040 5 T HN 2.006 nan 8.240 nan 0.000 0.528 6 A N 0.922 123.722 122.820 -0.034 0.000 1.908 6 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 6 A C 2.651 180.196 177.584 -0.066 0.000 1.181 6 A CA 2.044 54.046 52.037 -0.057 0.000 0.627 6 A CB -1.622 17.353 19.000 -0.041 0.000 0.818 6 A HN 1.254 nan 8.150 nan 0.000 0.445 7 A N -0.017 122.776 122.820 -0.045 0.000 1.883 7 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 7 A C 1.909 179.462 177.584 -0.051 0.000 1.186 7 A CA 1.741 53.752 52.037 -0.043 0.000 0.624 7 A CB -0.659 18.324 19.000 -0.029 0.000 0.822 7 A HN 0.655 nan 8.150 nan 0.000 0.444 8 E N -0.330 119.844 120.200 -0.044 0.000 2.085 8 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 8 E C 1.896 178.449 176.600 -0.077 0.000 0.994 8 E CA 1.333 57.707 56.400 -0.042 0.000 0.801 8 E CB -0.348 29.341 29.700 -0.017 0.000 0.743 8 E HN 0.719 nan 8.360 nan 0.000 0.453 9 I N 1.129 121.620 120.570 -0.131 0.000 2.315 9 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 9 I C 2.525 178.516 176.117 -0.209 0.000 1.117 9 I CA 0.800 61.944 61.300 -0.259 0.000 1.404 9 I CB -0.276 37.476 38.000 -0.413 0.000 1.071 9 I HN 0.068 nan 8.210 nan 0.000 0.419 10 A N 0.684 123.417 122.820 -0.144 0.000 2.015 10 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 10 A C 2.434 179.966 177.584 -0.087 0.000 1.163 10 A CA 1.618 53.588 52.037 -0.111 0.000 0.646 10 A CB -0.558 18.393 19.000 -0.081 0.000 0.806 10 A HN 0.430 nan 8.150 nan 0.000 0.448 11 A N -0.627 122.148 122.820 -0.075 0.000 2.119 11 A HA 0.349 4.669 4.320 -0.000 0.000 0.216 11 A C 1.004 178.556 177.584 -0.053 0.000 1.152 11 A CA -0.087 51.917 52.037 -0.055 0.000 0.708 11 A CB -0.375 18.600 19.000 -0.041 0.000 0.805 11 A HN 0.443 nan 8.150 nan 0.000 0.460 12 L N 1.598 122.779 121.223 -0.070 0.000 2.483 12 L HA 0.149 4.489 4.340 -0.000 0.000 0.276 12 L C -1.798 175.041 176.870 -0.051 0.000 1.213 12 L CA -1.552 53.255 54.840 -0.054 0.000 0.843 12 L CB 0.109 42.129 42.059 -0.065 0.000 1.107 12 L HN 0.186 nan 8.230 nan 0.000 0.487 13 P HA 0.150 nan 4.420 nan 0.000 0.272 13 P C -1.162 176.111 177.300 -0.045 0.000 1.223 13 P CA -0.195 62.883 63.100 -0.036 0.000 0.784 13 P CB 0.683 32.367 31.700 -0.026 0.000 0.923 14 R N 1.549 122.016 120.500 -0.054 0.000 2.561 14 R HA 0.334 4.674 4.340 -0.000 0.000 0.297 14 R C -0.104 176.150 176.300 -0.077 0.000 0.969 14 R CA -0.710 55.348 56.100 -0.070 0.000 0.879 14 R CB 2.183 32.437 30.300 -0.077 0.000 1.178 14 R HN 0.554 nan 8.270 nan 0.000 0.445 15 Q N 1.481 121.221 119.800 -0.101 0.000 2.330 15 Q HA 0.424 4.764 4.340 -0.000 0.000 0.269 15 Q C -1.075 174.809 176.000 -0.193 0.000 1.022 15 Q CA -1.222 54.510 55.803 -0.117 0.000 0.796 15 Q CB 2.251 30.934 28.738 -0.092 0.000 1.271 15 Q HN 0.170 nan 8.270 nan 0.000 0.450 16 K N 2.502 122.797 120.400 -0.174 0.000 2.248 16 K HA 0.396 4.716 4.320 -0.000 0.000 0.281 16 K C -1.479 174.972 176.600 -0.249 0.000 1.054 16 K CA -0.425 55.732 56.287 -0.216 0.000 0.903 16 K CB 1.201 33.620 32.500 -0.134 0.000 1.077 16 K HN 0.569 nan 8.250 nan 0.000 0.474 17 V N 3.883 123.550 119.914 -0.411 0.000 2.513 17 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 17 V C -0.475 175.478 176.094 -0.234 0.000 1.035 17 V CA -0.900 61.165 62.300 -0.392 0.000 0.889 17 V CB 1.602 32.987 31.823 -0.730 0.000 0.988 17 V HN 0.746 nan 8.190 nan 0.000 0.440 18 E N 3.283 123.417 120.200 -0.110 0.000 2.146 18 E HA 0.503 4.853 4.350 -0.000 0.000 0.282 18 E C -0.627 176.007 176.600 0.057 0.000 0.989 18 E CA -0.160 56.236 56.400 -0.007 0.000 0.799 18 E CB 1.136 30.846 29.700 0.017 0.000 1.088 18 E HN 0.495 nan 8.360 nan 0.000 0.397 19 L N 2.906 124.201 121.223 0.121 0.000 2.452 19 L HA 0.345 4.685 4.340 -0.000 0.000 0.267 19 L C 0.082 177.071 176.870 0.198 0.000 1.188 19 L CA -0.531 54.431 54.840 0.203 0.000 0.821 19 L CB 0.403 42.585 42.059 0.205 0.000 1.102 19 L HN 0.329 nan 8.230 nan 0.000 0.470 20 V N -2.212 117.851 119.914 0.249 0.000 2.960 20 V HA 0.525 4.645 4.120 -0.000 0.000 0.315 20 V C -0.750 175.487 176.094 0.238 0.000 1.087 20 V CA -1.115 61.316 62.300 0.219 0.000 0.982 20 V CB 1.968 33.928 31.823 0.228 0.000 1.039 20 V HN 0.535 nan 8.190 nan 0.000 0.437 21 D N 2.906 123.442 120.400 0.226 0.000 2.382 21 D HA 0.398 5.038 4.640 -0.000 0.000 0.245 21 D C -2.474 173.991 176.300 0.275 0.000 1.120 21 D CA -1.079 53.056 54.000 0.226 0.000 0.890 21 D CB 1.129 42.041 40.800 0.187 0.000 1.201 21 D HN 0.497 nan 8.370 nan 0.000 0.433 22 P HA 0.060 nan 4.420 nan 0.000 0.270 22 P C -1.785 175.519 177.300 0.007 0.000 1.223 22 P CA -0.853 62.316 63.100 0.114 0.000 0.785 22 P CB 0.184 31.902 31.700 0.029 0.000 0.923 23 P HA 0.015 nan 4.420 nan 0.000 0.245 23 P C -0.261 176.935 177.300 -0.173 0.000 1.212 23 P CA 0.462 63.405 63.100 -0.262 0.000 0.774 23 P CB 0.061 31.501 31.700 -0.433 0.000 0.999 24 F N 0.068 120.125 119.950 0.178 0.000 2.403 24 F HA 0.264 4.791 4.527 0.000 0.000 0.320 24 F C 1.105 176.983 175.800 0.131 0.000 1.176 24 F CA -0.545 57.538 58.000 0.140 0.000 1.206 24 F CB 0.443 39.511 39.000 0.113 0.000 1.235 24 F HN -0.357 nan 8.300 nan 0.000 0.565 25 V N 0.314 120.394 119.914 0.276 0.000 2.789 25 V HA 0.207 4.327 4.120 -0.000 0.000 0.311 25 V C -0.148 176.061 176.094 0.192 0.000 1.073 25 V CA -1.131 61.267 62.300 0.164 0.000 0.921 25 V CB 1.555 33.406 31.823 0.047 0.000 1.009 25 V HN 0.806 nan 8.190 nan 0.000 0.426 26 H N 2.731 121.941 119.070 0.234 0.000 2.929 26 H HA 0.428 4.984 4.556 0.000 0.000 0.358 26 H C 0.260 175.772 175.328 0.307 0.000 1.111 26 H CA 0.067 56.254 56.048 0.233 0.000 1.409 26 H CB 0.861 30.759 29.762 0.228 0.000 1.373 26 H HN 0.829 nan 8.280 nan 0.000 0.610 27 A N 3.884 126.917 122.820 0.354 0.000 2.565 27 A HA 0.154 4.474 4.320 -0.000 0.000 0.237 27 A C 0.199 177.995 177.584 0.354 0.000 1.053 27 A CA 0.578 52.753 52.037 0.230 0.000 0.755 27 A CB -0.322 18.763 19.000 0.142 0.000 0.980 27 A HN 1.063 nan 8.150 nan 0.000 0.506 28 H N -0.464 118.685 119.070 0.132 0.000 2.932 28 H HA 0.652 5.208 4.556 -0.000 0.000 0.307 28 H C -1.284 174.116 175.328 0.119 0.000 1.391 28 H CA -0.164 55.974 56.048 0.151 0.000 1.130 28 H CB 0.800 30.626 29.762 0.107 0.000 1.836 28 H HN 0.631 nan 8.280 nan 0.000 0.522 29 S N -0.295 115.540 115.700 0.226 0.000 2.472 29 S HA 0.178 4.648 4.470 -0.000 0.000 0.303 29 S C 0.758 175.528 174.600 0.284 0.000 1.099 29 S CA -0.481 57.789 58.200 0.118 0.000 1.077 29 S CB 1.720 64.970 63.200 0.084 0.000 1.031 29 S HN 0.653 nan 8.310 nan 0.000 0.487 30 Q N 2.104 121.964 119.800 0.100 0.000 2.046 30 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 30 Q C 0.153 176.284 176.000 0.218 0.000 0.975 30 Q CA 1.067 56.941 55.803 0.117 0.000 0.836 30 Q CB -0.008 28.611 28.738 -0.198 0.000 0.896 30 Q HN 0.552 nan 8.270 nan 0.000 0.428 31 V N 1.735 121.682 119.914 0.055 0.000 2.461 31 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 31 V C 0.037 176.029 176.094 -0.169 0.000 1.047 31 V CA -0.622 61.667 62.300 -0.017 0.000 0.955 31 V CB 0.838 32.632 31.823 -0.048 0.000 0.988 31 V HN 0.267 nan 8.190 nan 0.000 0.471 32 A N 5.477 128.045 122.820 -0.419 0.000 2.531 32 A HA 0.217 4.537 4.320 -0.000 0.000 0.236 32 A C 0.404 177.811 177.584 -0.294 0.000 1.062 32 A CA -0.037 51.574 52.037 -0.710 0.000 0.760 32 A CB 0.024 18.676 19.000 -0.580 0.000 0.995 32 A HN 0.843 nan 8.150 nan 0.000 0.501 33 E N 1.676 121.739 120.200 -0.228 0.000 2.113 33 E HA 0.487 4.837 4.350 -0.000 0.000 0.273 33 E C 0.637 177.187 176.600 -0.082 0.000 0.924 33 E CA 0.244 56.578 56.400 -0.110 0.000 0.764 33 E CB 1.095 30.755 29.700 -0.066 0.000 1.104 33 E HN 1.398 nan 8.360 nan 0.000 0.406 34 G N 2.786 111.547 108.800 -0.064 0.000 2.642 34 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 34 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 34 G C 0.287 175.163 174.900 -0.040 0.000 1.338 34 G CA -0.611 44.463 45.100 -0.043 0.000 0.883 34 G HN 0.726 nan 8.290 nan 0.000 0.570 35 G N -0.301 108.486 108.800 -0.022 0.000 2.543 35 G HA2 0.694 4.654 3.960 -0.000 0.000 0.290 35 G HA3 0.694 4.654 3.960 -0.000 0.000 0.290 35 G C -2.202 172.700 174.900 0.005 0.000 1.310 35 G CA -0.322 44.773 45.100 -0.009 0.000 1.025 35 G HN 0.707 nan 8.290 nan 0.000 0.502 36 P HA 0.119 nan 4.420 nan 0.000 0.264 36 P C -0.426 176.919 177.300 0.074 0.000 1.179 36 P CA 0.630 63.766 63.100 0.061 0.000 0.763 36 P CB 0.446 32.206 31.700 0.100 0.000 0.806 37 K N 0.763 121.216 120.400 0.088 0.000 2.482 37 K HA 0.517 4.837 4.320 -0.000 0.000 0.257 37 K C -1.263 175.393 176.600 0.094 0.000 0.969 37 K CA -1.092 55.232 56.287 0.063 0.000 0.842 37 K CB 2.097 34.611 32.500 0.023 0.000 1.359 37 K HN -0.007 nan 8.250 nan 0.000 0.441 38 V N 2.693 122.621 119.914 0.023 0.000 2.320 38 V HA 0.137 4.257 4.120 -0.000 0.000 0.265 38 V C -0.348 175.708 176.094 -0.064 0.000 1.048 38 V CA -0.752 61.546 62.300 -0.003 0.000 0.865 38 V CB 0.948 32.722 31.823 -0.082 0.000 1.043 38 V HN 0.413 nan 8.190 nan 0.000 0.474 39 V N 5.201 125.069 119.914 -0.077 0.000 2.432 39 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 39 V C 0.339 176.253 176.094 -0.301 0.000 1.046 39 V CA -0.560 61.619 62.300 -0.203 0.000 0.945 39 V CB 0.873 32.607 31.823 -0.149 0.000 0.992 39 V HN 0.859 nan 8.190 nan 0.000 0.471 40 E N 4.434 124.392 120.200 -0.403 0.000 2.197 40 E HA 0.644 4.994 4.350 -0.000 0.000 0.281 40 E C -1.314 174.961 176.600 -0.541 0.000 0.995 40 E CA -0.240 55.968 56.400 -0.321 0.000 0.808 40 E CB 1.584 31.169 29.700 -0.192 0.000 1.093 40 E HN 0.556 nan 8.360 nan 0.000 0.394 41 F N 0.425 120.334 119.950 -0.070 0.000 2.576 41 F HA 0.444 4.971 4.527 -0.000 0.000 0.313 41 F C 0.081 175.865 175.800 -0.027 0.000 1.078 41 F CA -0.717 57.247 58.000 -0.060 0.000 0.921 41 F CB 2.547 41.512 39.000 -0.059 0.000 1.232 41 F HN 0.184 nan 8.300 nan 0.000 0.459 42 T N 3.597 118.262 114.554 0.186 0.000 2.886 42 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 42 T C -0.761 174.012 174.700 0.121 0.000 1.012 42 T CA -0.667 61.505 62.100 0.119 0.000 0.982 42 T CB 1.309 70.219 68.868 0.071 0.000 1.018 42 T HN 0.415 nan 8.240 nan 0.000 0.451 43 M N 2.872 122.539 119.600 0.111 0.000 2.324 43 M HA 0.451 4.931 4.480 -0.000 0.000 0.288 43 M C -1.242 175.130 176.300 0.120 0.000 1.097 43 M CA -0.919 54.454 55.300 0.122 0.000 0.928 43 M CB 2.526 35.206 32.600 0.133 0.000 1.648 43 M HN 0.245 nan 8.290 nan 0.000 0.460 44 V N 4.294 124.266 119.914 0.098 0.000 2.427 44 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 44 V C 0.021 176.138 176.094 0.038 0.000 1.034 44 V CA -0.601 61.737 62.300 0.063 0.000 0.893 44 V CB 1.730 33.580 31.823 0.045 0.000 0.982 44 V HN 0.697 nan 8.190 nan 0.000 0.452 45 I N 4.673 125.230 120.570 -0.021 0.000 2.441 45 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 45 I C 0.122 176.150 176.117 -0.148 0.000 1.049 45 I CA -0.027 61.174 61.300 -0.164 0.000 1.381 45 I CB 0.675 38.468 38.000 -0.343 0.000 1.409 45 I HN 0.527 nan 8.210 nan 0.000 0.523 46 E N 6.255 126.357 120.200 -0.164 0.000 2.244 46 E HA 0.314 4.664 4.350 -0.000 0.000 0.260 46 E C -1.091 175.429 176.600 -0.133 0.000 0.884 46 E CA -0.576 55.760 56.400 -0.106 0.000 0.777 46 E CB 1.858 31.529 29.700 -0.048 0.000 1.197 46 E HN 0.508 nan 8.360 nan 0.000 0.416 47 E N 2.951 123.092 120.200 -0.099 0.000 2.194 47 E HA 0.248 4.598 4.350 -0.000 0.000 0.284 47 E C -0.161 176.426 176.600 -0.021 0.000 1.035 47 E CA -0.154 56.201 56.400 -0.074 0.000 0.836 47 E CB 0.882 30.566 29.700 -0.027 0.000 1.070 47 E HN 0.326 nan 8.360 nan 0.000 0.401 48 K N 1.641 122.031 120.400 -0.017 0.000 2.568 48 K HA 0.396 4.716 4.320 -0.000 0.000 0.273 48 K C -1.112 175.462 176.600 -0.044 0.000 0.951 48 K CA -1.085 55.198 56.287 -0.008 0.000 0.854 48 K CB 1.464 33.947 32.500 -0.027 0.000 1.424 48 K HN 0.059 nan 8.250 nan 0.000 0.427 49 K N 2.398 122.748 120.400 -0.083 0.000 2.276 49 K HA 0.357 4.677 4.320 -0.000 0.000 0.283 49 K C 0.007 176.510 176.600 -0.162 0.000 1.044 49 K CA -0.414 55.744 56.287 -0.215 0.000 0.944 49 K CB 0.454 32.812 32.500 -0.236 0.000 1.012 49 K HN 0.603 nan 8.250 nan 0.000 0.472 50 I N -1.309 119.142 120.570 -0.199 0.000 2.828 50 I HA 0.485 4.655 4.170 -0.000 0.000 0.302 50 I C -0.750 175.240 176.117 -0.212 0.000 1.101 50 I CA -1.351 59.849 61.300 -0.166 0.000 1.031 50 I CB 1.919 39.835 38.000 -0.140 0.000 1.231 50 I HN 0.101 nan 8.210 nan 0.000 0.427 51 V N 5.023 124.836 119.914 -0.169 0.000 2.427 51 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 51 V C 0.886 176.861 176.094 -0.197 0.000 1.034 51 V CA -0.396 61.796 62.300 -0.179 0.000 0.893 51 V CB 1.502 33.256 31.823 -0.115 0.000 0.982 51 V HN 0.802 nan 8.190 nan 0.000 0.452 52 I N 0.412 120.815 120.570 -0.279 0.000 4.018 52 I HA 0.475 4.645 4.170 -0.000 0.000 0.337 52 I C -0.013 176.012 176.117 -0.154 0.000 1.327 52 I CA -0.119 61.018 61.300 -0.273 0.000 1.100 52 I CB 0.386 38.063 38.000 -0.538 0.000 1.025 52 I HN 0.678 nan 8.210 nan 0.000 0.396 53 D N -1.507 118.828 120.400 -0.107 0.000 2.665 53 D HA 0.159 4.799 4.640 -0.000 0.000 0.287 53 D C -0.199 176.091 176.300 -0.018 0.000 1.266 53 D CA -0.547 53.439 54.000 -0.024 0.000 0.830 53 D CB 0.572 41.407 40.800 0.058 0.000 1.356 53 D HN -0.227 nan 8.370 nan 0.000 0.437 54 D N -0.308 120.093 120.400 0.003 0.000 2.219 54 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 54 D C 1.821 178.128 176.300 0.011 0.000 0.970 54 D CA 1.649 55.651 54.000 0.003 0.000 0.851 54 D CB -0.312 40.492 40.800 0.007 0.000 0.943 54 D HN 0.523 nan 8.370 nan 0.000 0.488 55 A N -0.239 122.599 122.820 0.031 0.000 2.168 55 A HA 0.307 4.627 4.320 -0.000 0.000 0.215 55 A C 1.834 179.434 177.584 0.026 0.000 1.152 55 A CA 1.367 53.430 52.037 0.044 0.000 0.716 55 A CB -0.246 18.811 19.000 0.094 0.000 0.794 55 A HN 0.279 nan 8.150 nan 0.000 0.465 56 G N -1.741 107.058 108.800 -0.002 0.000 2.144 56 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 56 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 56 G C 0.284 175.152 174.900 -0.054 0.000 0.988 56 G CA 0.178 45.260 45.100 -0.030 0.000 0.659 56 G HN 0.606 nan 8.290 nan 0.000 0.522 57 T N 1.398 115.914 114.554 -0.063 0.000 2.908 57 T HA 0.353 4.703 4.350 -0.000 0.000 0.301 57 T C 0.419 174.983 174.700 -0.228 0.000 1.019 57 T CA 0.674 62.693 62.100 -0.134 0.000 1.152 57 T CB 1.183 69.887 68.868 -0.273 0.000 0.966 57 T HN 0.436 nan 8.240 nan 0.000 0.540 58 E N 1.302 121.382 120.200 -0.200 0.000 2.214 58 E HA 0.613 4.963 4.350 -0.000 0.000 0.274 58 E C -0.937 175.492 176.600 -0.284 0.000 0.977 58 E CA -0.816 55.442 56.400 -0.235 0.000 0.827 58 E CB 1.804 31.400 29.700 -0.175 0.000 1.130 58 E HN 0.252 nan 8.360 nan 0.000 0.394 59 V N 2.437 122.141 119.914 -0.349 0.000 2.808 59 V HA 0.115 4.234 4.120 -0.000 0.000 0.308 59 V C -0.800 175.128 176.094 -0.278 0.000 1.099 59 V CA -0.821 61.284 62.300 -0.325 0.000 0.920 59 V CB 1.960 33.421 31.823 -0.603 0.000 1.014 59 V HN 0.692 nan 8.190 nan 0.000 0.425 60 H N 3.643 122.674 119.070 -0.065 0.000 3.008 60 H HA 0.508 5.064 4.556 -0.000 0.000 0.268 60 H C 0.429 175.687 175.328 -0.117 0.000 1.323 60 H CA 0.246 56.259 56.048 -0.058 0.000 1.401 60 H CB 1.124 30.884 29.762 -0.003 0.000 1.556 60 H HN 0.813 nan 8.280 nan 0.000 0.502 61 A N 3.789 126.575 122.820 -0.058 0.000 2.332 61 A HA 0.452 4.772 4.320 -0.000 0.000 0.258 61 A C 0.383 177.898 177.584 -0.115 0.000 1.087 61 A CA -0.381 51.616 52.037 -0.066 0.000 0.802 61 A CB 0.528 19.504 19.000 -0.040 0.000 1.042 61 A HN 0.710 nan 8.150 nan 0.000 0.489 62 M N 1.818 121.316 119.600 -0.170 0.000 2.006 62 M HA 0.462 4.942 4.480 -0.000 0.000 0.314 62 M C -0.318 175.810 176.300 -0.286 0.000 0.926 62 M CA 0.032 55.162 55.300 -0.284 0.000 0.906 62 M CB 1.592 33.975 32.600 -0.362 0.000 1.422 62 M HN 0.745 nan 8.290 nan 0.000 0.397 63 A N 2.915 125.586 122.820 -0.247 0.000 2.318 63 A HA 0.817 5.137 4.320 -0.000 0.000 0.317 63 A C -1.002 176.504 177.584 -0.131 0.000 1.159 63 A CA -0.509 51.440 52.037 -0.147 0.000 0.799 63 A CB 0.613 19.594 19.000 -0.033 0.000 1.194 63 A HN 0.659 nan 8.150 nan 0.000 0.479 64 F N 2.090 122.036 119.950 -0.007 0.000 2.504 64 F HA 0.196 4.723 4.527 -0.000 0.000 0.369 64 F C 1.413 177.240 175.800 0.045 0.000 1.082 64 F CA 1.101 59.116 58.000 0.024 0.000 1.216 64 F CB 0.364 39.440 39.000 0.127 0.000 1.108 64 F HN 0.844 nan 8.300 nan 0.000 0.554 65 N N 2.042 120.870 118.700 0.213 0.000 2.753 65 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 65 N C 0.982 176.555 175.510 0.105 0.000 1.097 65 N CA 1.296 54.435 53.050 0.149 0.000 0.786 65 N CB -1.082 37.507 38.487 0.171 0.000 1.137 65 N HN 1.124 nan 8.380 nan 0.000 0.566 66 G N -2.418 106.424 108.800 0.071 0.000 2.162 66 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 66 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 66 G C 0.154 175.084 174.900 0.050 0.000 0.976 66 G CA 1.524 46.648 45.100 0.040 0.000 0.655 66 G HN 1.387 nan 8.290 nan 0.000 0.533 67 T N -2.952 111.652 114.554 0.084 0.000 2.916 67 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 67 T C -0.698 174.055 174.700 0.088 0.000 1.055 67 T CA -0.506 61.642 62.100 0.081 0.000 1.009 67 T CB 3.042 71.970 68.868 0.100 0.000 1.118 67 T HN 0.840 nan 8.240 nan 0.000 0.497 68 V N 3.698 123.651 119.914 0.065 0.000 2.409 68 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 68 V C -2.094 174.005 176.094 0.009 0.000 1.017 68 V CA -1.792 60.543 62.300 0.057 0.000 0.841 68 V CB 1.459 33.337 31.823 0.091 0.000 1.003 68 V HN 0.857 nan 8.190 nan 0.000 0.426 69 P HA 0.232 nan 4.420 nan 0.000 0.275 69 P C 0.342 177.717 177.300 0.125 0.000 1.266 69 P CA 0.018 63.128 63.100 0.018 0.000 0.793 69 P CB 0.992 32.663 31.700 -0.048 0.000 1.074 70 G N 0.287 109.192 108.800 0.175 0.000 2.667 70 G HA2 0.321 4.281 3.960 -0.000 0.000 0.250 70 G HA3 0.321 4.281 3.960 -0.000 0.000 0.250 70 G C -2.282 172.791 174.900 0.289 0.000 1.212 70 G CA -1.036 44.238 45.100 0.289 0.000 0.874 70 G HN 0.426 nan 8.290 nan 0.000 0.561 71 P HA 0.124 nan 4.420 nan 0.000 0.272 71 P C -0.460 176.945 177.300 0.174 0.000 1.223 71 P CA -0.543 62.708 63.100 0.251 0.000 0.784 71 P CB 1.255 33.081 31.700 0.210 0.000 0.923 72 L N 2.890 124.157 121.223 0.073 0.000 2.319 72 L HA 0.268 4.608 4.340 -0.000 0.000 0.280 72 L C 0.257 177.111 176.870 -0.028 0.000 1.099 72 L CA 0.184 54.936 54.840 -0.147 0.000 0.828 72 L CB -0.147 41.739 42.059 -0.288 0.000 1.150 72 L HN 0.312 nan 8.230 nan 0.000 0.442 73 M N 4.930 124.459 119.600 -0.118 0.000 2.238 73 M HA 0.462 4.942 4.480 -0.000 0.000 0.350 73 M C -1.021 175.252 176.300 -0.045 0.000 1.138 73 M CA -0.602 54.541 55.300 -0.262 0.000 1.040 73 M CB 1.735 33.795 32.600 -0.900 0.000 1.639 73 M HN 0.281 nan 8.290 nan 0.000 0.451 74 V N 4.561 124.640 119.914 0.275 0.000 2.487 74 V HA 0.730 4.850 4.120 -0.000 0.000 0.298 74 V C -0.286 175.929 176.094 0.200 0.000 1.028 74 V CA -0.663 61.654 62.300 0.028 0.000 0.860 74 V CB 1.675 33.248 31.823 -0.416 0.000 0.991 74 V HN 0.760 nan 8.190 nan 0.000 0.427 75 V N 2.031 121.967 119.914 0.036 0.000 3.105 75 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 75 V C -1.119 174.890 176.094 -0.141 0.000 1.287 75 V CA -0.877 61.455 62.300 0.052 0.000 1.066 75 V CB 2.313 34.181 31.823 0.075 0.000 1.105 75 V HN 0.823 nan 8.190 nan 0.000 0.462 76 H N -0.314 118.792 119.070 0.059 0.000 2.670 76 H HA 0.570 5.126 4.556 -0.000 0.000 0.361 76 H C -0.242 175.099 175.328 0.022 0.000 1.169 76 H CA -0.276 55.804 56.048 0.054 0.000 1.198 76 H CB 1.445 31.235 29.762 0.047 0.000 1.700 76 H HN 0.911 nan 8.280 nan 0.000 0.542 77 Q N 1.312 121.204 119.800 0.155 0.000 2.283 77 Q HA -0.109 4.231 4.340 -0.000 0.000 0.301 77 Q C -0.386 175.626 176.000 0.020 0.000 1.063 77 Q CA 0.658 56.507 55.803 0.077 0.000 0.952 77 Q CB 0.143 28.938 28.738 0.094 0.000 1.166 77 Q HN 0.719 nan 8.270 nan 0.000 0.381 78 D N 1.727 122.088 120.400 -0.065 0.000 3.077 78 D HA -0.167 4.473 4.640 -0.000 0.000 0.212 78 D C -0.878 175.288 176.300 -0.223 0.000 1.125 78 D CA 1.092 54.999 54.000 -0.155 0.000 0.970 78 D CB -0.551 40.203 40.800 -0.077 0.000 1.110 78 D HN 0.587 nan 8.370 nan 0.000 0.419 79 D N -1.121 119.182 120.400 -0.161 0.000 2.423 79 D HA 0.360 5.000 4.640 -0.000 0.000 0.255 79 D C 0.187 176.299 176.300 -0.313 0.000 1.174 79 D CA 0.047 53.987 54.000 -0.099 0.000 1.008 79 D CB 0.389 41.190 40.800 0.001 0.000 1.101 79 D HN -0.021 nan 8.370 nan 0.000 0.516 80 Y N 0.036 120.246 120.300 -0.150 0.000 2.393 80 Y HA 0.403 4.953 4.550 0.000 0.000 0.341 80 Y C -0.037 175.662 175.900 -0.335 0.000 0.988 80 Y CA -0.769 57.178 58.100 -0.255 0.000 1.078 80 Y CB 1.506 39.861 38.460 -0.177 0.000 1.203 80 Y HN 0.084 nan 8.280 nan 0.000 0.453 81 L N 3.803 124.714 121.223 -0.520 0.000 2.265 81 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 81 L C -0.597 176.051 176.870 -0.369 0.000 1.033 81 L CA -0.373 54.171 54.840 -0.493 0.000 0.814 81 L CB 0.839 42.324 42.059 -0.957 0.000 1.203 81 L HN 0.712 nan 8.230 nan 0.000 0.423 82 E N 5.838 125.969 120.200 -0.116 0.000 2.102 82 E HA 0.290 4.640 4.350 -0.000 0.000 0.263 82 E C -1.524 175.098 176.600 0.038 0.000 0.894 82 E CA -0.526 55.842 56.400 -0.054 0.000 0.746 82 E CB 1.274 30.941 29.700 -0.054 0.000 1.129 82 E HN 0.562 nan 8.360 nan 0.000 0.416 83 L N 4.476 125.739 121.223 0.068 0.000 2.282 83 L HA 0.447 4.787 4.340 -0.000 0.000 0.288 83 L C -0.784 176.155 176.870 0.115 0.000 1.033 83 L CA -0.314 54.610 54.840 0.141 0.000 0.807 83 L CB 1.707 43.892 42.059 0.209 0.000 1.209 83 L HN 0.543 nan 8.230 nan 0.000 0.423 84 T N 6.052 120.668 114.554 0.103 0.000 2.738 84 T HA 0.351 4.701 4.350 -0.000 0.000 0.298 84 T C -0.346 174.413 174.700 0.098 0.000 0.962 84 T CA -0.222 61.928 62.100 0.082 0.000 0.972 84 T CB 0.894 69.797 68.868 0.058 0.000 0.928 84 T HN 0.337 nan 8.240 nan 0.000 0.474 85 L N 5.952 127.238 121.223 0.105 0.000 2.296 85 L HA 0.654 4.994 4.340 -0.000 0.000 0.286 85 L C -1.032 175.899 176.870 0.101 0.000 1.023 85 L CA -0.472 54.440 54.840 0.121 0.000 0.812 85 L CB 0.689 42.838 42.059 0.151 0.000 1.223 85 L HN 0.585 nan 8.230 nan 0.000 0.421 86 I N 4.580 125.205 120.570 0.092 0.000 2.406 86 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 86 I C -0.501 175.652 176.117 0.059 0.000 0.999 86 I CA -0.591 60.751 61.300 0.070 0.000 1.124 86 I CB 1.710 39.743 38.000 0.056 0.000 1.289 86 I HN 0.552 nan 8.210 nan 0.000 0.441 87 N N 8.293 127.031 118.700 0.064 0.000 2.621 87 N HA 0.408 5.148 4.740 -0.000 0.000 0.237 87 N C -2.746 172.797 175.510 0.055 0.000 0.997 87 N CA -2.232 50.860 53.050 0.070 0.000 0.918 87 N CB 1.107 39.666 38.487 0.120 0.000 1.122 87 N HN 0.132 nan 8.380 nan 0.000 0.510 88 P HA 0.025 nan 4.420 nan 0.000 0.266 88 P C 0.565 177.884 177.300 0.031 0.000 1.195 88 P CA 0.068 63.185 63.100 0.029 0.000 0.768 88 P CB 0.469 32.181 31.700 0.019 0.000 0.838 89 E N 0.991 121.207 120.200 0.026 0.000 2.401 89 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 89 E C 0.725 177.337 176.600 0.021 0.000 1.023 89 E CA 1.475 57.889 56.400 0.023 0.000 0.859 89 E CB -0.842 28.869 29.700 0.019 0.000 0.780 89 E HN 0.482 nan 8.360 nan 0.000 0.523 90 T N -1.639 112.927 114.554 0.020 0.000 3.085 90 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 90 T C 0.823 175.535 174.700 0.021 0.000 1.127 90 T CA -0.053 62.058 62.100 0.018 0.000 1.103 90 T CB -0.164 68.714 68.868 0.016 0.000 0.921 90 T HN -0.020 nan 8.240 nan 0.000 0.510 91 N N 2.005 120.721 118.700 0.028 0.000 2.408 91 N HA 0.285 5.025 4.740 -0.000 0.000 0.260 91 N C 1.349 176.876 175.510 0.029 0.000 1.242 91 N CA 0.512 53.586 53.050 0.040 0.000 0.959 91 N CB 1.383 39.919 38.487 0.082 0.000 1.201 91 N HN 0.474 nan 8.380 nan 0.000 0.511 92 T N -3.114 111.452 114.554 0.020 0.000 2.959 92 T HA 0.344 4.694 4.350 -0.000 0.000 0.254 92 T C 0.725 175.402 174.700 -0.038 0.000 1.003 92 T CA 0.003 62.101 62.100 -0.004 0.000 0.950 92 T CB 0.052 68.917 68.868 -0.005 0.000 1.090 92 T HN 0.191 nan 8.240 nan 0.000 0.503 93 L N 1.303 122.473 121.223 -0.088 0.000 2.332 93 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 93 L C 0.148 176.777 176.870 -0.402 0.000 1.016 93 L CA -1.386 53.311 54.840 -0.239 0.000 0.809 93 L CB 1.819 43.660 42.059 -0.363 0.000 1.280 93 L HN 0.190 nan 8.230 nan 0.000 0.447 94 M N 1.036 120.433 119.600 -0.338 0.000 2.250 94 M HA 0.329 4.809 4.480 -0.000 0.000 0.344 94 M C -1.130 174.892 176.300 -0.464 0.000 1.150 94 M CA 0.115 55.270 55.300 -0.243 0.000 1.147 94 M CB 0.581 33.132 32.600 -0.081 0.000 1.498 94 M HN 0.490 nan 8.290 nan 0.000 0.461 95 H N 2.138 121.229 119.070 0.036 0.000 2.977 95 H HA 0.620 5.176 4.556 -0.000 0.000 0.350 95 H C -1.141 174.228 175.328 0.069 0.000 1.238 95 H CA -0.763 55.304 56.048 0.031 0.000 1.124 95 H CB 1.859 31.583 29.762 -0.063 0.000 1.866 95 H HN 0.869 nan 8.280 nan 0.000 0.550 96 N N 0.396 119.243 118.700 0.245 0.000 3.378 96 N HA 0.330 5.070 4.740 -0.000 0.000 0.294 96 N C -1.595 174.066 175.510 0.251 0.000 1.544 96 N CA -0.636 52.535 53.050 0.202 0.000 0.872 96 N CB 1.907 40.480 38.487 0.144 0.000 1.670 96 N HN 0.636 nan 8.380 nan 0.000 0.551 97 I N -0.603 120.066 120.570 0.164 0.000 2.752 97 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 97 I C -1.859 174.213 176.117 -0.074 0.000 1.219 97 I CA -0.507 60.827 61.300 0.057 0.000 1.030 97 I CB 2.048 39.976 38.000 -0.121 0.000 1.259 97 I HN 0.634 nan 8.210 nan 0.000 0.423 98 D N 6.801 127.065 120.400 -0.228 0.000 2.481 98 D HA 0.339 4.979 4.640 -0.000 0.000 0.246 98 D C -1.630 174.485 176.300 -0.308 0.000 1.109 98 D CA -0.078 53.789 54.000 -0.220 0.000 0.845 98 D CB 0.880 41.501 40.800 -0.297 0.000 1.160 98 D HN 0.203 nan 8.370 nan 0.000 0.534 99 F N 2.869 122.696 119.950 -0.204 0.000 2.391 99 F HA 0.270 4.797 4.527 -0.000 0.000 0.359 99 F C 1.845 177.546 175.800 -0.164 0.000 1.122 99 F CA -0.487 57.370 58.000 -0.239 0.000 1.120 99 F CB 1.184 39.877 39.000 -0.512 0.000 1.142 99 F HN 0.521 nan 8.300 nan 0.000 0.483 100 H N 1.920 120.992 119.070 0.002 0.000 2.521 100 H HA -0.080 4.476 4.556 -0.000 0.000 0.286 100 H C 1.876 177.093 175.328 -0.185 0.000 1.034 100 H CA 0.571 56.629 56.048 0.016 0.000 1.278 100 H CB 0.473 30.354 29.762 0.198 0.000 1.386 100 H HN 0.756 nan 8.280 nan 0.000 0.567 101 A N 1.109 123.728 122.820 -0.336 0.000 2.119 101 A HA 0.244 4.564 4.320 -0.000 0.000 0.216 101 A C 1.490 178.636 177.584 -0.730 0.000 1.152 101 A CA 0.534 51.933 52.037 -1.062 0.000 0.708 101 A CB -0.074 18.379 19.000 -0.912 0.000 0.805 101 A HN 0.329 nan 8.150 nan 0.000 0.460 102 A N -0.820 121.513 122.820 -0.811 0.000 2.246 102 A HA 0.607 4.927 4.320 -0.000 0.000 0.291 102 A C 0.038 177.390 177.584 -0.388 0.000 1.103 102 A CA -0.002 51.482 52.037 -0.922 0.000 0.844 102 A CB 0.319 18.477 19.000 -1.404 0.000 1.136 102 A HN 0.198 nan 8.150 nan 0.000 0.500 103 T N 0.224 114.628 114.554 -0.249 0.000 2.906 103 T HA 0.663 5.013 4.350 -0.000 0.000 0.302 103 T C -0.104 174.551 174.700 -0.075 0.000 1.002 103 T CA 0.443 62.470 62.100 -0.122 0.000 0.988 103 T CB 0.872 69.698 68.868 -0.070 0.000 0.972 103 T HN 2.186 nan 8.240 nan 0.000 0.447 104 G N 1.807 110.571 108.800 -0.060 0.000 2.484 104 G HA2 0.443 4.403 3.960 -0.000 0.000 0.685 104 G HA3 0.443 4.403 3.960 -0.000 0.000 0.685 104 G C 0.134 175.021 174.900 -0.022 0.000 1.294 104 G CA -0.251 44.831 45.100 -0.028 0.000 0.879 104 G HN 1.724 nan 8.290 nan 0.000 0.646 105 A N -0.337 122.481 122.820 -0.003 0.000 2.596 105 A HA 0.091 4.411 4.320 -0.000 0.000 0.300 105 A C 1.476 179.065 177.584 0.008 0.000 1.495 105 A CA 1.729 53.771 52.037 0.009 0.000 0.769 105 A CB -1.853 17.159 19.000 0.020 0.000 1.047 105 A HN 2.536 nan 8.150 nan 0.000 0.436 106 L N -3.730 117.494 121.223 0.002 0.000 3.634 106 L HA -0.260 4.080 4.340 -0.000 0.000 0.423 106 L C 1.552 178.420 176.870 -0.002 0.000 1.253 106 L CA 0.775 55.619 54.840 0.006 0.000 0.885 106 L CB -2.012 40.062 42.059 0.025 0.000 1.789 106 L HN 2.347 nan 8.230 nan 0.000 0.904 107 G N -1.693 107.089 108.800 -0.030 0.000 2.148 107 G HA2 0.049 4.009 3.960 -0.000 0.000 0.254 107 G HA3 0.049 4.009 3.960 -0.000 0.000 0.254 107 G C 1.134 176.023 174.900 -0.018 0.000 0.981 107 G CA 0.659 45.726 45.100 -0.055 0.000 0.670 107 G HN 1.868 nan 8.290 nan 0.000 0.528 108 G N -1.852 106.954 108.800 0.010 0.000 2.218 108 G HA2 0.118 4.078 3.960 -0.000 0.000 0.216 108 G HA3 0.118 4.078 3.960 -0.000 0.000 0.216 108 G C 2.007 176.951 174.900 0.074 0.000 0.994 108 G CA 1.047 46.188 45.100 0.069 0.000 0.637 108 G HN 1.851 nan 8.290 nan 0.000 0.505 109 G N 0.903 109.731 108.800 0.047 0.000 2.440 109 G HA2 0.152 4.112 3.960 -0.000 0.000 0.218 109 G HA3 0.152 4.112 3.960 -0.000 0.000 0.218 109 G C 1.745 176.680 174.900 0.058 0.000 1.154 109 G CA 1.848 46.979 45.100 0.052 0.000 0.767 109 G HN 1.528 nan 8.290 nan 0.000 0.552 110 G N -0.027 108.801 108.800 0.046 0.000 2.679 110 G HA2 0.130 4.090 3.960 -0.000 0.000 0.212 110 G HA3 0.130 4.090 3.960 -0.000 0.000 0.212 110 G C 1.342 176.270 174.900 0.047 0.000 1.137 110 G CA 0.246 45.372 45.100 0.043 0.000 0.787 110 G HN 0.450 nan 8.290 nan 0.000 0.534 111 L N 0.556 121.813 121.223 0.057 0.000 2.858 111 L HA 0.212 4.552 4.340 -0.000 0.000 0.251 111 L C 1.586 178.501 176.870 0.074 0.000 1.149 111 L CA 0.639 55.515 54.840 0.061 0.000 0.955 111 L CB 0.659 42.755 42.059 0.062 0.000 1.289 111 L HN 0.222 nan 8.230 nan 0.000 0.542 112 T N -5.186 109.419 114.554 0.084 0.000 3.231 112 T HA 0.205 4.555 4.350 -0.000 0.000 0.292 112 T C 0.366 175.126 174.700 0.099 0.000 1.001 112 T CA -0.397 61.763 62.100 0.100 0.000 0.920 112 T CB 0.007 68.951 68.868 0.127 0.000 1.140 112 T HN 0.054 nan 8.240 nan 0.000 0.525 113 E N 2.552 122.800 120.200 0.081 0.000 2.292 113 E HA 0.308 4.658 4.350 -0.000 0.000 0.265 113 E C -0.036 176.605 176.600 0.067 0.000 1.093 113 E CA -0.119 56.325 56.400 0.075 0.000 0.922 113 E CB 0.270 30.003 29.700 0.055 0.000 1.001 113 E HN 0.697 nan 8.360 nan 0.000 0.444 114 I N 0.633 121.250 120.570 0.079 0.000 2.465 114 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 114 I C -0.297 175.853 176.117 0.055 0.000 1.014 114 I CA -0.980 60.362 61.300 0.070 0.000 1.093 114 I CB 1.700 39.752 38.000 0.087 0.000 1.267 114 I HN 0.195 nan 8.210 nan 0.000 0.431 115 N N 5.219 123.940 118.700 0.035 0.000 2.413 115 N HA 0.422 5.162 4.740 -0.000 0.000 0.266 115 N C -2.610 172.920 175.510 0.033 0.000 1.238 115 N CA -1.419 51.642 53.050 0.017 0.000 0.972 115 N CB 0.693 39.186 38.487 0.009 0.000 1.210 115 N HN 0.428 nan 8.380 nan 0.000 0.547 116 P HA 0.042 nan 4.420 nan 0.000 0.264 116 P C 0.367 177.685 177.300 0.030 0.000 1.193 116 P CA 0.914 64.035 63.100 0.036 0.000 0.763 116 P CB 0.496 32.210 31.700 0.024 0.000 0.810 117 G N 1.587 110.407 108.800 0.034 0.000 2.176 117 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 117 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 117 G C -0.067 174.851 174.900 0.031 0.000 0.986 117 G CA -0.307 44.810 45.100 0.028 0.000 0.643 117 G HN 0.540 nan 8.290 nan 0.000 0.522 118 E N -0.073 120.150 120.200 0.038 0.000 2.281 118 E HA 0.686 5.036 4.350 -0.000 0.000 0.262 118 E C -0.031 176.599 176.600 0.050 0.000 0.933 118 E CA -0.865 55.560 56.400 0.040 0.000 0.809 118 E CB 1.690 31.415 29.700 0.041 0.000 1.242 118 E HN 0.469 nan 8.360 nan 0.000 0.418 119 K N -0.461 119.968 120.400 0.049 0.000 2.495 119 K HA 0.726 5.046 4.320 -0.000 0.000 0.268 119 K C -1.126 175.509 176.600 0.058 0.000 1.008 119 K CA -0.749 55.572 56.287 0.057 0.000 0.882 119 K CB 2.448 34.977 32.500 0.049 0.000 1.443 119 K HN 0.418 nan 8.250 nan 0.000 0.447 120 T N 0.391 114.985 114.554 0.067 0.000 2.889 120 T HA 0.522 4.872 4.350 -0.000 0.000 0.315 120 T C -1.761 172.982 174.700 0.072 0.000 1.291 120 T CA -0.799 61.341 62.100 0.067 0.000 1.028 120 T CB 1.020 69.935 68.868 0.078 0.000 1.235 120 T HN 0.572 nan 8.240 nan 0.000 0.491 121 I N 3.832 124.440 120.570 0.063 0.000 2.447 121 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 121 I C -1.104 175.054 176.117 0.068 0.000 1.023 121 I CA -0.940 60.397 61.300 0.061 0.000 1.083 121 I CB 1.814 39.836 38.000 0.036 0.000 1.245 121 I HN 0.408 nan 8.210 nan 0.000 0.434 122 L N 7.434 128.713 121.223 0.092 0.000 2.329 122 L HA 0.631 4.971 4.340 -0.000 0.000 0.279 122 L C -0.660 176.259 176.870 0.081 0.000 1.014 122 L CA -0.187 54.718 54.840 0.108 0.000 0.814 122 L CB 1.597 43.760 42.059 0.173 0.000 1.257 122 L HN 0.594 nan 8.230 nan 0.000 0.424 123 R N 4.305 124.852 120.500 0.078 0.000 2.621 123 R HA 0.686 5.026 4.340 -0.000 0.000 0.292 123 R C -1.885 174.496 176.300 0.135 0.000 0.969 123 R CA -0.568 55.553 56.100 0.036 0.000 0.887 123 R CB 1.440 31.747 30.300 0.012 0.000 1.180 123 R HN 0.668 nan 8.270 nan 0.000 0.450 124 F N 0.580 120.504 119.950 -0.043 0.000 2.631 124 F HA 0.489 5.016 4.527 -0.000 0.000 0.308 124 F C -1.450 174.293 175.800 -0.095 0.000 1.097 124 F CA -1.214 56.745 58.000 -0.068 0.000 0.952 124 F CB 1.338 40.228 39.000 -0.184 0.000 1.307 124 F HN 0.291 nan 8.300 nan 0.000 0.450 125 K N 2.329 122.764 120.400 0.057 0.000 2.276 125 K HA 0.684 5.004 4.320 -0.000 0.000 0.285 125 K C -0.342 176.211 176.600 -0.078 0.000 1.062 125 K CA -0.512 55.579 56.287 -0.326 0.000 0.918 125 K CB 1.208 33.491 32.500 -0.362 0.000 1.055 125 K HN 0.931 nan 8.250 nan 0.000 0.477 126 A N 4.000 126.682 122.820 -0.230 0.000 2.990 126 A HA 0.058 4.378 4.320 -0.000 0.000 0.282 126 A C 1.088 178.630 177.584 -0.071 0.000 1.688 126 A CA -0.265 51.737 52.037 -0.058 0.000 1.391 126 A CB -0.698 18.227 19.000 -0.125 0.000 1.112 126 A HN 0.931 nan 8.150 nan 0.000 0.588 127 T N -1.277 113.246 114.554 -0.053 0.000 3.035 127 T HA 0.053 4.403 4.350 -0.000 0.000 0.268 127 T C 0.661 175.368 174.700 0.012 0.000 1.109 127 T CA 0.934 63.011 62.100 -0.038 0.000 1.119 127 T CB -0.184 68.663 68.868 -0.034 0.000 0.900 127 T HN 0.512 nan 8.240 nan 0.000 0.503 128 K N 2.664 123.081 120.400 0.029 0.000 2.292 128 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 128 K C -2.969 173.783 176.600 0.253 0.000 0.940 128 K CA -2.522 53.848 56.287 0.139 0.000 0.811 128 K CB 2.098 34.715 32.500 0.196 0.000 1.120 128 K HN 0.101 nan 8.250 nan 0.000 0.428 129 P HA 0.292 nan 4.420 nan 0.000 0.285 129 P C -0.199 177.112 177.300 0.018 0.000 1.259 129 P CA 0.053 63.301 63.100 0.247 0.000 0.794 129 P CB 1.545 33.405 31.700 0.267 0.000 0.940 130 G N 1.147 109.786 108.800 -0.269 0.000 2.362 130 G HA2 0.286 4.246 3.960 -0.000 0.000 0.288 130 G HA3 0.286 4.246 3.960 -0.000 0.000 0.288 130 G C -1.170 173.223 174.900 -0.845 0.000 1.305 130 G CA -0.301 43.965 45.100 -1.391 0.000 0.910 130 G HN 0.510 nan 8.290 nan 0.000 0.518 131 V N -2.030 117.318 119.914 -0.944 0.000 2.472 131 V HA 0.934 5.054 4.120 -0.000 0.000 0.290 131 V C -0.480 175.297 176.094 -0.529 0.000 1.037 131 V CA -0.963 61.086 62.300 -0.419 0.000 0.908 131 V CB 0.935 32.607 31.823 -0.250 0.000 0.985 131 V HN 0.821 nan 8.190 nan 0.000 0.454 132 F N 1.478 121.381 119.950 -0.077 0.000 2.588 132 F HA 0.688 5.215 4.527 0.000 0.000 0.310 132 F C 0.038 175.812 175.800 -0.043 0.000 1.082 132 F CA -1.081 56.914 58.000 -0.008 0.000 0.929 132 F CB 2.253 41.288 39.000 0.059 0.000 1.254 132 F HN 0.397 nan 8.300 nan 0.000 0.455 133 V N 2.143 122.116 119.914 0.098 0.000 2.834 133 V HA 0.260 4.380 4.120 -0.000 0.000 0.301 133 V C -0.914 175.022 176.094 -0.263 0.000 1.066 133 V CA -0.375 61.828 62.300 -0.161 0.000 1.052 133 V CB 1.167 32.843 31.823 -0.244 0.000 1.021 133 V HN 0.646 nan 8.190 nan 0.000 0.480 134 Y N 2.521 122.630 120.300 -0.319 0.000 2.512 134 Y HA 0.886 5.436 4.550 -0.000 0.000 0.348 134 Y C -0.656 175.063 175.900 -0.301 0.000 0.990 134 Y CA -1.431 56.363 58.100 -0.510 0.000 1.033 134 Y CB 1.444 39.420 38.460 -0.807 0.000 1.259 134 Y HN 0.870 nan 8.280 nan 0.000 0.461 135 H N -0.231 118.839 119.070 0.001 0.000 2.987 135 H HA 0.449 5.005 4.556 -0.000 0.000 0.316 135 H C -1.607 173.894 175.328 0.289 0.000 1.380 135 H CA -1.542 54.616 56.048 0.183 0.000 1.160 135 H CB 0.612 30.405 29.762 0.051 0.000 1.865 135 H HN 1.122 nan 8.280 nan 0.000 0.521 136 C N 1.612 121.247 119.300 0.558 0.000 2.662 136 C HA 0.715 5.175 4.460 -0.000 0.000 0.420 136 C C 0.812 176.061 174.990 0.432 0.000 1.314 136 C CA 0.757 60.021 59.018 0.409 0.000 1.963 136 C CB -1.273 26.645 27.740 0.298 0.000 2.686 136 C HN 0.928 nan 8.230 nan 0.000 0.609 137 A N 7.512 130.499 122.820 0.278 0.000 3.300 137 A HA 0.479 4.799 4.320 -0.000 0.000 0.300 137 A C -2.703 174.963 177.584 0.138 0.000 1.099 137 A CA -0.658 51.518 52.037 0.232 0.000 0.846 137 A CB 0.444 19.562 19.000 0.197 0.000 1.255 137 A HN 0.786 nan 8.150 nan 0.000 0.519 138 P HA 0.389 nan 4.420 nan 0.000 0.293 138 P C -2.918 174.386 177.300 0.007 0.000 1.313 138 P CA -1.557 61.572 63.100 0.047 0.000 0.787 138 P CB 0.869 32.587 31.700 0.031 0.000 0.910 139 P HA 0.047 nan 4.420 nan 0.000 0.260 139 P C 1.131 178.427 177.300 -0.006 0.000 1.185 139 P CA 1.402 64.510 63.100 0.014 0.000 0.763 139 P CB -0.269 31.442 31.700 0.018 0.000 0.776 140 G N 3.047 111.843 108.800 -0.006 0.000 2.179 140 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 140 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 140 G C 0.295 175.185 174.900 -0.017 0.000 0.990 140 G CA 0.205 45.298 45.100 -0.012 0.000 0.646 140 G HN 0.572 nan 8.290 nan 0.000 0.517 141 M N 0.890 120.458 119.600 -0.053 0.000 5.272 141 M HA 0.308 4.788 4.480 -0.000 0.000 0.628 141 M C 1.229 177.438 176.300 -0.151 0.000 2.313 141 M CA -0.097 55.167 55.300 -0.060 0.000 0.393 141 M CB 0.319 32.841 32.600 -0.130 0.000 1.463 141 M HN -0.011 nan 8.290 nan 0.000 0.672 142 V N 1.475 121.367 119.914 -0.037 0.000 2.223 142 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 142 V C -0.683 175.445 176.094 0.056 0.000 1.045 142 V CA 2.058 64.366 62.300 0.013 0.000 1.000 142 V CB -1.721 30.134 31.823 0.054 0.000 0.635 142 V HN 0.453 nan 8.190 nan 0.000 0.445 143 P HA -0.237 nan 4.420 nan 0.000 0.216 143 P C 1.528 178.931 177.300 0.171 0.000 1.153 143 P CA 2.092 65.230 63.100 0.063 0.000 0.858 143 P CB -0.232 31.474 31.700 0.011 0.000 0.789 144 W N 1.343 122.665 121.300 0.037 0.000 2.335 144 W HA -0.177 4.483 4.660 -0.000 0.000 0.311 144 W C 2.540 179.214 176.519 0.259 0.000 1.213 144 W CA 1.738 59.163 57.345 0.133 0.000 1.274 144 W CB -1.473 28.132 29.460 0.241 0.000 1.148 144 W HN 0.136 nan 8.180 nan 0.000 0.498 145 H N -1.700 117.404 119.070 0.057 0.000 2.389 145 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 145 H C 2.166 177.460 175.328 -0.058 0.000 1.081 145 H CA 1.527 57.507 56.048 -0.113 0.000 1.345 145 H CB -0.225 29.542 29.762 0.009 0.000 1.393 145 H HN -0.024 nan 8.280 nan 0.000 0.520 146 V N 1.203 121.199 119.914 0.137 0.000 2.358 146 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 146 V C 2.411 178.518 176.094 0.021 0.000 1.047 146 V CA 1.630 63.961 62.300 0.051 0.000 1.035 146 V CB -0.246 31.549 31.823 -0.048 0.000 0.658 146 V HN 0.404 nan 8.190 nan 0.000 0.452 147 V N -2.947 117.006 119.914 0.065 0.000 3.636 147 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 147 V C 1.399 177.590 176.094 0.161 0.000 1.263 147 V CA 1.155 63.515 62.300 0.100 0.000 1.182 147 V CB -0.161 31.808 31.823 0.244 0.000 0.955 147 V HN 0.372 nan 8.190 nan 0.000 0.443 148 S N 0.656 116.398 115.700 0.070 0.000 2.554 148 S HA 0.522 4.992 4.470 -0.000 0.000 0.226 148 S C 1.561 176.223 174.600 0.104 0.000 0.980 148 S CA 0.571 58.811 58.200 0.066 0.000 0.939 148 S CB 0.483 63.523 63.200 -0.266 0.000 0.832 148 S HN 1.253 nan 8.310 nan 0.000 0.486 149 G N 1.634 110.468 108.800 0.057 0.000 2.175 149 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 149 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 149 G C 0.229 175.139 174.900 0.017 0.000 0.982 149 G CA 0.023 45.139 45.100 0.027 0.000 0.641 149 G HN 0.473 nan 8.290 nan 0.000 0.527 150 M N 1.753 121.351 119.600 -0.004 0.000 3.596 150 M HA 0.391 4.871 4.480 -0.000 0.000 0.219 150 M C 0.343 176.819 176.300 0.294 0.000 1.471 150 M CA 0.275 55.580 55.300 0.008 0.000 1.644 150 M CB -0.648 31.839 32.600 -0.188 0.000 1.083 150 M HN 0.594 nan 8.290 nan 0.000 0.579 151 N N -0.006 118.854 118.700 0.267 0.000 2.710 151 N HA 0.878 5.618 4.740 -0.000 0.000 0.257 151 N C -0.795 174.592 175.510 -0.205 0.000 1.327 151 N CA -0.817 52.289 53.050 0.093 0.000 0.861 151 N CB 1.355 39.854 38.487 0.020 0.000 1.532 151 N HN 0.187 nan 8.380 nan 0.000 0.499 152 G N -0.865 107.447 108.800 -0.814 0.000 2.588 152 G HA2 0.884 4.844 3.960 -0.000 0.000 0.281 152 G HA3 0.884 4.844 3.960 -0.000 0.000 0.281 152 G C -1.812 172.501 174.900 -0.977 0.000 1.223 152 G CA -0.220 44.375 45.100 -0.842 0.000 0.871 152 G HN 1.132 nan 8.290 nan 0.000 0.492 153 A N -1.020 121.323 122.820 -0.796 0.000 2.599 153 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 153 A C -1.109 176.415 177.584 -0.101 0.000 1.101 153 A CA -0.076 51.728 52.037 -0.388 0.000 0.674 153 A CB 1.201 19.959 19.000 -0.402 0.000 1.277 153 A HN 2.002 nan 8.150 nan 0.000 0.419 154 I N -1.962 118.640 120.570 0.053 0.000 3.042 154 I HA 0.861 5.031 4.170 -0.000 0.000 0.310 154 I C -0.829 175.315 176.117 0.046 0.000 1.117 154 I CA -1.119 60.216 61.300 0.058 0.000 1.003 154 I CB 2.303 40.414 38.000 0.185 0.000 1.228 154 I HN 0.792 nan 8.210 nan 0.000 0.443 155 M N 4.648 124.247 119.600 -0.002 0.000 2.259 155 M HA 0.575 5.055 4.480 -0.000 0.000 0.304 155 M C -1.954 174.379 176.300 0.055 0.000 1.019 155 M CA -0.693 54.621 55.300 0.023 0.000 0.922 155 M CB 1.942 34.511 32.600 -0.052 0.000 1.600 155 M HN 0.542 nan 8.290 nan 0.000 0.433 156 V N 6.702 126.710 119.914 0.156 0.000 2.294 156 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 156 V C -0.099 176.108 176.094 0.189 0.000 1.027 156 V CA -0.585 61.794 62.300 0.131 0.000 0.823 156 V CB 0.845 32.784 31.823 0.193 0.000 1.030 156 V HN 0.822 nan 8.190 nan 0.000 0.457 157 L N 7.064 128.298 121.223 0.018 0.000 2.417 157 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 157 L C -2.119 174.834 176.870 0.139 0.000 1.158 157 L CA -1.576 53.285 54.840 0.034 0.000 0.819 157 L CB 0.934 42.876 42.059 -0.195 0.000 1.112 157 L HN 0.360 nan 8.230 nan 0.000 0.458 158 P HA 0.084 nan 4.420 nan 0.000 0.269 158 P C 0.045 177.467 177.300 0.204 0.000 1.215 158 P CA -0.180 63.006 63.100 0.145 0.000 0.780 158 P CB 0.507 32.257 31.700 0.084 0.000 0.898 159 R N 1.622 122.218 120.500 0.159 0.000 2.152 159 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 159 R C 0.812 177.152 176.300 0.066 0.000 1.117 159 R CA 1.347 57.514 56.100 0.113 0.000 0.981 159 R CB -0.192 30.129 30.300 0.036 0.000 0.870 159 R HN 0.639 nan 8.270 nan 0.000 0.451 160 E N 0.312 120.567 120.200 0.091 0.000 2.403 160 E HA 0.161 4.511 4.350 -0.000 0.000 0.188 160 E C 0.472 177.162 176.600 0.151 0.000 1.056 160 E CA 0.033 56.501 56.400 0.114 0.000 0.892 160 E CB 0.571 30.349 29.700 0.130 0.000 1.049 160 E HN 0.378 nan 8.360 nan 0.000 0.465 161 G N 1.261 110.120 108.800 0.098 0.000 2.782 161 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.228 161 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.228 161 G C -0.355 174.497 174.900 -0.080 0.000 1.372 161 G CA -0.858 44.235 45.100 -0.011 0.000 0.862 161 G HN 0.148 nan 8.290 nan 0.000 0.547 162 L N 0.578 121.657 121.223 -0.239 0.000 2.395 162 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 162 L C 0.586 177.249 176.870 -0.345 0.000 1.133 162 L CA -0.474 54.183 54.840 -0.305 0.000 0.812 162 L CB 1.097 42.954 42.059 -0.336 0.000 1.125 162 L HN 0.690 nan 8.230 nan 0.000 0.452 163 H N -1.078 117.921 119.070 -0.117 0.000 2.928 163 H HA 0.289 4.845 4.556 -0.000 0.000 0.371 163 H C -0.812 174.479 175.328 -0.061 0.000 1.186 163 H CA -0.944 55.040 56.048 -0.106 0.000 1.134 163 H CB 1.386 31.108 29.762 -0.067 0.000 1.824 163 H HN 0.632 nan 8.280 nan 0.000 0.554 164 D N -0.123 120.211 120.400 -0.110 0.000 2.376 164 D HA 0.112 4.752 4.640 -0.000 0.000 0.268 164 D C 1.648 177.943 176.300 -0.008 0.000 1.252 164 D CA -0.124 53.742 54.000 -0.224 0.000 1.041 164 D CB -0.137 40.398 40.800 -0.441 0.000 1.109 164 D HN 0.628 nan 8.370 nan 0.000 0.552 165 G N -1.242 107.551 108.800 -0.012 0.000 2.443 165 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 165 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 165 G C 0.967 175.883 174.900 0.027 0.000 1.131 165 G CA 0.263 45.383 45.100 0.033 0.000 0.775 165 G HN 0.347 nan 8.290 nan 0.000 0.547 166 K N 0.380 120.787 120.400 0.012 0.000 2.446 166 K HA 0.255 4.575 4.320 -0.000 0.000 0.203 166 K C 1.368 177.972 176.600 0.006 0.000 1.027 166 K CA 0.357 56.649 56.287 0.009 0.000 1.166 166 K CB 0.540 33.044 32.500 0.007 0.000 0.869 166 K HN 0.331 nan 8.250 nan 0.000 0.504 167 G N 1.548 110.357 108.800 0.016 0.000 2.176 167 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 167 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 167 G C -0.157 174.813 174.900 0.117 0.000 0.979 167 G CA -0.037 45.072 45.100 0.015 0.000 0.641 167 G HN 0.228 nan 8.290 nan 0.000 0.530 168 K N 1.133 121.572 120.400 0.065 0.000 2.234 168 K HA 0.732 5.052 4.320 -0.000 0.000 0.282 168 K C 0.745 177.306 176.600 -0.065 0.000 1.039 168 K CA 0.500 56.796 56.287 0.016 0.000 0.928 168 K CB 1.350 33.815 32.500 -0.057 0.000 1.039 168 K HN 0.699 nan 8.250 nan 0.000 0.470 169 A N 3.681 126.411 122.820 -0.150 0.000 2.498 169 A HA 0.283 4.603 4.320 -0.000 0.000 0.239 169 A C -0.538 176.804 177.584 -0.402 0.000 1.068 169 A CA 0.024 51.779 52.037 -0.471 0.000 0.766 169 A CB -0.174 18.609 19.000 -0.362 0.000 1.003 169 A HN 0.658 nan 8.150 nan 0.000 0.497 170 L N 2.722 123.661 121.223 -0.473 0.000 2.372 170 L HA 0.370 4.709 4.340 -0.000 0.000 0.273 170 L C -0.470 176.281 176.870 -0.198 0.000 0.989 170 L CA -0.235 54.310 54.840 -0.491 0.000 0.841 170 L CB 2.078 43.643 42.059 -0.823 0.000 1.225 170 L HN 0.695 nan 8.230 nan 0.000 0.414 171 T N 1.827 116.381 114.554 -0.001 0.000 2.791 171 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 171 T C -0.505 174.328 174.700 0.221 0.000 0.999 171 T CA -0.434 61.664 62.100 -0.004 0.000 0.952 171 T CB 0.420 69.231 68.868 -0.095 0.000 0.938 171 T HN 0.287 nan 8.240 nan 0.000 0.444 172 Y N 0.863 121.323 120.300 0.267 0.000 2.307 172 Y HA 0.511 5.061 4.550 -0.000 0.000 0.324 172 Y C 0.760 176.660 175.900 -0.000 0.000 1.238 172 Y CA -1.163 56.971 58.100 0.056 0.000 1.280 172 Y CB 0.543 38.981 38.460 -0.036 0.000 1.248 172 Y HN 0.396 nan 8.280 nan 0.000 0.508 173 D N 1.048 121.540 120.400 0.153 0.000 2.216 173 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 173 D C -0.174 176.200 176.300 0.123 0.000 0.960 173 D CA 1.070 55.123 54.000 0.089 0.000 0.861 173 D CB 0.319 41.149 40.800 0.050 0.000 0.985 173 D HN 0.600 nan 8.370 nan 0.000 0.493 174 K N -0.066 120.412 120.400 0.129 0.000 2.480 174 K HA 0.641 4.961 4.320 -0.000 0.000 0.258 174 K C -0.911 175.625 176.600 -0.106 0.000 0.990 174 K CA -0.705 55.584 56.287 0.005 0.000 0.857 174 K CB 3.229 35.663 32.500 -0.110 0.000 1.384 174 K HN -0.135 nan 8.250 nan 0.000 0.446 175 I N 0.962 121.376 120.570 -0.259 0.000 2.686 175 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 175 I C -1.883 174.016 176.117 -0.363 0.000 1.114 175 I CA -0.742 60.356 61.300 -0.337 0.000 1.038 175 I CB 1.398 39.184 38.000 -0.357 0.000 1.238 175 I HN 0.573 nan 8.210 nan 0.000 0.420 176 Y N 6.008 126.268 120.300 -0.067 0.000 2.477 176 Y HA 0.415 4.965 4.550 -0.000 0.000 0.347 176 Y C -1.219 174.657 175.900 -0.041 0.000 0.981 176 Y CA -0.608 57.430 58.100 -0.103 0.000 1.033 176 Y CB 1.866 40.219 38.460 -0.177 0.000 1.245 176 Y HN 0.426 nan 8.280 nan 0.000 0.455 177 Y N 2.959 123.251 120.300 -0.014 0.000 2.356 177 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 177 Y C -1.441 174.360 175.900 -0.164 0.000 0.958 177 Y CA -1.831 56.223 58.100 -0.077 0.000 1.196 177 Y CB 0.814 39.238 38.460 -0.059 0.000 1.137 177 Y HN 0.344 nan 8.280 nan 0.000 0.485 178 V N 6.818 126.457 119.914 -0.458 0.000 2.304 178 V HA 0.484 4.604 4.120 -0.000 0.000 0.269 178 V C 0.609 176.138 176.094 -0.942 0.000 1.036 178 V CA -0.406 61.435 62.300 -0.764 0.000 0.840 178 V CB 0.833 32.176 31.823 -0.801 0.000 1.036 178 V HN 0.996 nan 8.190 nan 0.000 0.466 179 G N 3.612 111.817 108.800 -0.991 0.000 2.325 179 G HA2 0.505 4.465 3.960 -0.000 0.000 0.298 179 G HA3 0.505 4.465 3.960 -0.000 0.000 0.298 179 G C -0.457 174.268 174.900 -0.292 0.000 1.134 179 G CA -0.289 44.423 45.100 -0.646 0.000 0.876 179 G HN 0.700 nan 8.290 nan 0.000 0.452 180 E N 1.308 121.431 120.200 -0.129 0.000 2.175 180 E HA 0.441 4.790 4.350 -0.000 0.000 0.278 180 E C -0.743 175.817 176.600 -0.067 0.000 0.969 180 E CA -0.706 55.740 56.400 0.077 0.000 0.796 180 E CB 1.290 31.179 29.700 0.315 0.000 1.104 180 E HN 0.355 nan 8.360 nan 0.000 0.395 181 Q N 3.480 123.175 119.800 -0.175 0.000 2.321 181 Q HA 0.213 4.553 4.340 -0.000 0.000 0.270 181 Q C -1.806 173.903 176.000 -0.484 0.000 1.032 181 Q CA -0.823 54.745 55.803 -0.392 0.000 0.784 181 Q CB 1.352 29.704 28.738 -0.644 0.000 1.264 181 Q HN 0.541 nan 8.270 nan 0.000 0.448 182 D N 3.386 123.552 120.400 -0.390 0.000 2.280 182 D HA 0.294 4.934 4.640 -0.000 0.000 0.243 182 D C -0.835 175.213 176.300 -0.420 0.000 1.129 182 D CA -0.155 53.642 54.000 -0.338 0.000 0.848 182 D CB 0.429 41.142 40.800 -0.144 0.000 1.107 182 D HN 0.226 nan 8.370 nan 0.000 0.471 183 F N 1.128 120.914 119.950 -0.272 0.000 2.480 183 F HA 0.341 4.868 4.527 0.000 0.000 0.329 183 F C -0.404 175.163 175.800 -0.388 0.000 1.091 183 F CA -1.048 56.842 58.000 -0.184 0.000 0.972 183 F CB 1.518 40.404 39.000 -0.189 0.000 1.150 183 F HN 0.194 nan 8.300 nan 0.000 0.467 184 Y N 1.980 122.450 120.300 0.283 0.000 2.863 184 Y HA 0.475 5.025 4.550 -0.000 0.000 0.348 184 Y C -0.544 175.472 175.900 0.194 0.000 1.028 184 Y CA -1.027 57.196 58.100 0.206 0.000 1.213 184 Y CB 0.793 39.344 38.460 0.153 0.000 1.120 184 Y HN 0.148 nan 8.280 nan 0.000 0.598 185 V N 4.426 124.495 119.914 0.257 0.000 2.406 185 V HA 0.308 4.428 4.120 -0.000 0.000 0.272 185 V C -2.088 174.219 176.094 0.356 0.000 1.043 185 V CA -2.228 60.211 62.300 0.232 0.000 0.915 185 V CB 1.034 32.855 31.823 -0.003 0.000 0.988 185 V HN 0.405 nan 8.190 nan 0.000 0.466 186 P HA 0.286 nan 4.420 nan 0.000 0.269 186 P C -0.402 177.070 177.300 0.287 0.000 1.209 186 P CA -0.028 63.248 63.100 0.293 0.000 0.776 186 P CB 0.591 32.489 31.700 0.331 0.000 0.876 187 R N 1.205 121.806 120.500 0.168 0.000 2.854 187 R HA 0.407 4.747 4.340 -0.000 0.000 0.271 187 R C -0.189 176.126 176.300 0.024 0.000 0.996 187 R CA -0.818 55.314 56.100 0.053 0.000 0.961 187 R CB 1.133 31.400 30.300 -0.055 0.000 1.182 187 R HN 0.486 nan 8.270 nan 0.000 0.479 188 D N -0.106 120.282 120.400 -0.020 0.000 2.506 188 D HA 0.034 4.674 4.640 -0.000 0.000 0.272 188 D C 0.494 176.778 176.300 -0.027 0.000 1.214 188 D CA -0.508 53.481 54.000 -0.017 0.000 1.067 188 D CB 0.521 41.302 40.800 -0.031 0.000 1.117 188 D HN 0.320 nan 8.370 nan 0.000 0.578 189 E N -0.577 119.611 120.200 -0.021 0.000 2.265 189 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 189 E C 0.846 177.426 176.600 -0.034 0.000 0.996 189 E CA 0.621 57.008 56.400 -0.022 0.000 0.832 189 E CB -0.245 29.446 29.700 -0.015 0.000 0.756 189 E HN 0.414 nan 8.360 nan 0.000 0.491 190 N N -0.076 118.598 118.700 -0.044 0.000 2.398 190 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 190 N C 1.013 176.477 175.510 -0.078 0.000 1.122 190 N CA 0.879 53.898 53.050 -0.052 0.000 0.866 190 N CB 0.871 39.328 38.487 -0.050 0.000 0.970 190 N HN 0.273 nan 8.380 nan 0.000 0.462 191 G N 1.235 109.979 108.800 -0.093 0.000 2.136 191 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 191 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 191 G C 0.096 174.847 174.900 -0.248 0.000 0.989 191 G CA 0.420 45.433 45.100 -0.146 0.000 0.682 191 G HN 0.385 nan 8.290 nan 0.000 0.522 192 K N 0.313 120.595 120.400 -0.197 0.000 2.156 192 K HA 0.625 4.945 4.320 -0.000 0.000 0.271 192 K C 0.263 176.747 176.600 -0.195 0.000 0.995 192 K CA -0.969 55.188 56.287 -0.218 0.000 0.890 192 K CB 0.283 32.723 32.500 -0.100 0.000 1.073 192 K HN 0.175 nan 8.250 nan 0.000 0.454 193 Y N 2.825 123.134 120.300 0.014 0.000 2.610 193 Y HA 0.025 4.574 4.550 -0.000 0.000 0.332 193 Y C 0.653 176.541 175.900 -0.019 0.000 1.201 193 Y CA 0.178 58.295 58.100 0.027 0.000 1.465 193 Y CB 0.639 39.129 38.460 0.051 0.000 1.283 193 Y HN 0.322 nan 8.280 nan 0.000 0.563 194 K N 4.030 124.511 120.400 0.135 0.000 2.144 194 K HA 0.367 4.686 4.320 -0.000 0.000 0.270 194 K C -0.597 175.895 176.600 -0.181 0.000 1.005 194 K CA -0.819 55.415 56.287 -0.088 0.000 0.932 194 K CB 1.016 33.407 32.500 -0.181 0.000 1.021 194 K HN 0.514 nan 8.250 nan 0.000 0.462 195 K N 1.685 121.884 120.400 -0.336 0.000 2.267 195 K HA 0.414 4.734 4.320 -0.000 0.000 0.246 195 K C -1.212 175.110 176.600 -0.464 0.000 0.954 195 K CA -0.766 55.383 56.287 -0.229 0.000 0.824 195 K CB 1.241 33.684 32.500 -0.095 0.000 1.167 195 K HN 0.385 nan 8.250 nan 0.000 0.431 196 Y N -0.072 120.318 120.300 0.151 0.000 2.545 196 Y HA 0.159 4.709 4.550 -0.000 0.000 0.348 196 Y C 1.006 177.046 175.900 0.234 0.000 1.002 196 Y CA -0.780 57.424 58.100 0.174 0.000 1.039 196 Y CB 1.928 40.500 38.460 0.187 0.000 1.271 196 Y HN 0.638 nan 8.280 nan 0.000 0.467 197 E N 1.336 121.706 120.200 0.284 0.000 2.112 197 E HA 0.147 4.497 4.350 -0.000 0.000 0.190 197 E C -0.023 176.660 176.600 0.139 0.000 0.979 197 E CA 0.817 57.334 56.400 0.195 0.000 0.814 197 E CB 0.289 30.058 29.700 0.115 0.000 0.762 197 E HN 0.530 nan 8.360 nan 0.000 0.460 198 A N 0.764 123.595 122.820 0.018 0.000 2.401 198 A HA 0.352 4.672 4.320 -0.000 0.000 0.310 198 A C -2.104 175.217 177.584 -0.438 0.000 1.075 198 A CA -1.448 50.466 52.037 -0.205 0.000 0.746 198 A CB 1.053 20.014 19.000 -0.065 0.000 1.277 198 A HN -0.181 nan 8.150 nan 0.000 0.425 199 P HA -0.163 nan 4.420 nan 0.000 0.216 199 P C 1.507 178.883 177.300 0.127 0.000 1.150 199 P CA 2.136 65.040 63.100 -0.325 0.000 0.837 199 P CB 0.037 31.635 31.700 -0.170 0.000 0.786 200 G N 0.430 109.283 108.800 0.089 0.000 2.422 200 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 200 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 200 G C 1.142 176.032 174.900 -0.016 0.000 1.146 200 G CA 0.727 45.886 45.100 0.099 0.000 0.769 200 G HN 0.158 nan 8.290 nan 0.000 0.547 201 D N 1.061 121.437 120.400 -0.039 0.000 2.190 201 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 201 D C 2.619 178.738 176.300 -0.302 0.000 0.992 201 D CA 1.278 55.252 54.000 -0.044 0.000 0.854 201 D CB -0.268 40.611 40.800 0.131 0.000 0.936 201 D HN 0.368 nan 8.370 nan 0.000 0.462 202 A N -0.665 121.810 122.820 -0.575 0.000 2.123 202 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 202 A C 1.914 179.249 177.584 -0.416 0.000 1.152 202 A CA 0.210 51.665 52.037 -0.970 0.000 0.728 202 A CB -0.674 17.786 19.000 -0.899 0.000 0.814 202 A HN 0.262 nan 8.150 nan 0.000 0.464 203 Y N 0.980 120.989 120.300 -0.486 0.000 2.030 203 Y HA -0.355 4.195 4.550 0.000 0.000 0.272 203 Y C 2.338 177.932 175.900 -0.510 0.000 1.185 203 Y CA 2.661 60.281 58.100 -0.800 0.000 1.120 203 Y CB -0.209 37.652 38.460 -0.998 0.000 0.955 203 Y HN 0.502 nan 8.280 nan 0.000 0.495 204 E N -0.408 119.646 120.200 -0.243 0.000 2.051 204 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 204 E C 1.763 178.233 176.600 -0.215 0.000 0.991 204 E CA 1.622 57.895 56.400 -0.212 0.000 0.799 204 E CB -0.177 29.491 29.700 -0.052 0.000 0.748 204 E HN 0.543 nan 8.360 nan 0.000 0.449 205 D N -0.330 119.987 120.400 -0.139 0.000 2.144 205 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 205 D C 1.937 178.198 176.300 -0.065 0.000 0.984 205 D CA 1.530 55.506 54.000 -0.040 0.000 0.834 205 D CB -0.468 40.389 40.800 0.096 0.000 0.955 205 D HN 0.196 nan 8.370 nan 0.000 0.465 206 T N 0.567 115.031 114.554 -0.149 0.000 2.777 206 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 206 T C 2.282 176.866 174.700 -0.192 0.000 1.040 206 T CA 0.680 62.726 62.100 -0.090 0.000 1.141 206 T CB -0.328 68.515 68.868 -0.041 0.000 0.868 206 T HN -0.030 nan 8.240 nan 0.000 0.444 207 V N 1.699 121.351 119.914 -0.436 0.000 2.392 207 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 207 V C 2.499 178.462 176.094 -0.218 0.000 1.059 207 V CA 1.731 63.782 62.300 -0.416 0.000 1.051 207 V CB -0.577 30.896 31.823 -0.582 0.000 0.658 207 V HN 0.455 nan 8.190 nan 0.000 0.455 208 K N -0.077 120.228 120.400 -0.157 0.000 2.032 208 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 208 K C 2.030 178.616 176.600 -0.023 0.000 1.048 208 K CA 1.809 58.052 56.287 -0.073 0.000 0.927 208 K CB -0.179 32.297 32.500 -0.040 0.000 0.712 208 K HN 0.360 nan 8.250 nan 0.000 0.441 209 V N 1.407 121.332 119.914 0.019 0.000 2.358 209 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 209 V C 2.350 178.501 176.094 0.096 0.000 1.047 209 V CA 1.882 64.252 62.300 0.116 0.000 1.035 209 V CB -0.417 31.541 31.823 0.224 0.000 0.658 209 V HN 0.385 nan 8.190 nan 0.000 0.452 210 M N -0.558 118.988 119.600 -0.089 0.000 2.144 210 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 210 M C 2.373 178.543 176.300 -0.217 0.000 1.067 210 M CA 1.842 56.891 55.300 -0.418 0.000 1.095 210 M CB -0.543 31.781 32.600 -0.459 0.000 1.365 210 M HN 0.179 nan 8.290 nan 0.000 0.406 211 R N -0.116 120.313 120.500 -0.117 0.000 2.193 211 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 211 R C 2.173 178.464 176.300 -0.016 0.000 1.110 211 R CA 1.729 57.789 56.100 -0.067 0.000 0.988 211 R CB -0.579 29.687 30.300 -0.057 0.000 0.871 211 R HN 0.542 nan 8.270 nan 0.000 0.458 212 T N -1.798 112.771 114.554 0.024 0.000 3.118 212 T HA 0.066 4.416 4.350 -0.000 0.000 0.260 212 T C 1.104 175.856 174.700 0.088 0.000 1.139 212 T CA 0.159 62.294 62.100 0.060 0.000 1.085 212 T CB -0.158 68.763 68.868 0.087 0.000 0.934 212 T HN 0.287 nan 8.240 nan 0.000 0.518 213 L N 0.304 121.585 121.223 0.097 0.000 4.137 213 L HA -0.146 4.194 4.340 -0.000 0.000 0.421 213 L C -0.450 176.559 176.870 0.230 0.000 1.162 213 L CA 0.658 55.585 54.840 0.145 0.000 0.978 213 L CB -2.816 39.290 42.059 0.078 0.000 1.957 213 L HN 0.386 nan 8.230 nan 0.000 0.978 214 T N 0.748 115.468 114.554 0.278 0.000 2.977 214 T HA 0.397 4.747 4.350 -0.000 0.000 0.346 214 T C -2.058 172.715 174.700 0.121 0.000 1.140 214 T CA -0.986 61.217 62.100 0.172 0.000 1.040 214 T CB 1.720 70.650 68.868 0.104 0.000 1.046 214 T HN 0.025 nan 8.240 nan 0.000 0.494 215 P HA 0.104 nan 4.420 nan 0.000 0.269 215 P C 1.037 178.208 177.300 -0.214 0.000 1.209 215 P CA -0.191 62.548 63.100 -0.601 0.000 0.776 215 P CB 0.921 32.218 31.700 -0.672 0.000 0.876 216 T N -1.015 113.471 114.554 -0.115 0.000 3.014 216 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 216 T C 0.258 174.864 174.700 -0.156 0.000 1.078 216 T CA 0.851 62.965 62.100 0.024 0.000 1.135 216 T CB -0.511 68.519 68.868 0.271 0.000 0.895 216 T HN 0.527 nan 8.240 nan 0.000 0.480 217 H N -0.722 118.268 119.070 -0.134 0.000 2.894 217 H HA 0.701 5.257 4.556 -0.000 0.000 0.367 217 H C -1.487 173.753 175.328 -0.147 0.000 1.144 217 H CA -0.902 55.084 56.048 -0.103 0.000 1.180 217 H CB 2.268 32.012 29.762 -0.031 0.000 1.758 217 H HN 0.018 nan 8.280 nan 0.000 0.541 218 V N 3.452 123.324 119.914 -0.070 0.000 2.419 218 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 218 V C -0.486 175.448 176.094 -0.266 0.000 1.017 218 V CA -0.740 61.449 62.300 -0.185 0.000 0.844 218 V CB 1.219 32.915 31.823 -0.211 0.000 1.011 218 V HN 0.676 nan 8.190 nan 0.000 0.429 219 V N 1.193 120.963 119.914 -0.239 0.000 3.074 219 V HA 0.796 4.916 4.120 -0.000 0.000 0.314 219 V C -1.180 174.785 176.094 -0.215 0.000 1.117 219 V CA -0.844 61.285 62.300 -0.285 0.000 1.014 219 V CB 2.540 34.329 31.823 -0.058 0.000 1.057 219 V HN 0.392 nan 8.190 nan 0.000 0.438 220 F N 1.326 121.197 119.950 -0.132 0.000 2.443 220 F HA 0.569 5.096 4.527 -0.000 0.000 0.335 220 F C 1.176 176.871 175.800 -0.176 0.000 1.104 220 F CA -0.794 57.093 58.000 -0.188 0.000 1.013 220 F CB 0.661 39.549 39.000 -0.186 0.000 1.136 220 F HN 0.933 nan 8.300 nan 0.000 0.470 221 N N 1.570 120.260 118.700 -0.015 0.000 2.721 221 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 221 N C 1.033 176.535 175.510 -0.013 0.000 1.072 221 N CA 0.625 53.632 53.050 -0.073 0.000 0.710 221 N CB -0.675 37.753 38.487 -0.098 0.000 0.993 221 N HN 1.177 nan 8.380 nan 0.000 0.547 222 G N -2.008 106.805 108.800 0.022 0.000 2.179 222 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.260 222 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.260 222 G C 0.008 174.968 174.900 0.100 0.000 0.977 222 G CA 0.790 45.950 45.100 0.100 0.000 0.641 222 G HN 1.401 nan 8.290 nan 0.000 0.533 223 A N -1.560 121.284 122.820 0.040 0.000 2.597 223 A HA 0.742 5.062 4.320 -0.000 0.000 0.292 223 A C -0.178 177.387 177.584 -0.031 0.000 1.057 223 A CA 0.096 52.133 52.037 -0.001 0.000 0.674 223 A CB 0.874 19.853 19.000 -0.035 0.000 1.278 223 A HN 1.476 nan 8.150 nan 0.000 0.416 224 V N 1.454 121.349 119.914 -0.032 0.000 2.694 224 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 224 V C 1.767 177.820 176.094 -0.068 0.000 1.054 224 V CA 2.040 64.303 62.300 -0.062 0.000 1.161 224 V CB 0.459 32.267 31.823 -0.026 0.000 0.916 224 V HN 2.514 nan 8.190 nan 0.000 0.490 225 G N 3.873 112.613 108.800 -0.099 0.000 2.175 225 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 225 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 225 G C 1.041 175.893 174.900 -0.080 0.000 0.979 225 G CA 0.643 45.684 45.100 -0.099 0.000 0.663 225 G HN 1.463 nan 8.290 nan 0.000 0.533 226 A N -0.641 122.144 122.820 -0.060 0.000 2.024 226 A HA 0.272 4.592 4.320 -0.000 0.000 0.220 226 A C 1.738 179.280 177.584 -0.070 0.000 1.164 226 A CA 1.568 53.576 52.037 -0.048 0.000 0.643 226 A CB -0.115 18.866 19.000 -0.032 0.000 0.806 226 A HN 0.950 nan 8.150 nan 0.000 0.451 227 L N 1.068 122.237 121.223 -0.090 0.000 3.047 227 L HA 0.252 4.592 4.340 -0.000 0.000 0.242 227 L C 0.161 176.930 176.870 -0.169 0.000 1.315 227 L CA -0.099 54.650 54.840 -0.152 0.000 1.042 227 L CB -0.064 41.879 42.059 -0.193 0.000 1.420 227 L HN 0.420 nan 8.230 nan 0.000 0.517 228 T N -4.155 110.318 114.554 -0.136 0.000 2.841 228 T HA 0.810 5.160 4.350 -0.000 0.000 0.296 228 T C 0.513 175.202 174.700 -0.019 0.000 1.166 228 T CA 0.011 62.036 62.100 -0.124 0.000 1.007 228 T CB 2.485 71.203 68.868 -0.249 0.000 1.253 228 T HN 0.366 nan 8.240 nan 0.000 0.511 229 G N 2.141 110.978 108.800 0.061 0.000 2.574 229 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.286 229 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.286 229 G C 0.515 175.440 174.900 0.043 0.000 1.212 229 G CA 1.039 46.174 45.100 0.059 0.000 0.979 229 G HN 1.393 nan 8.290 nan 0.000 0.557 230 D N 0.574 120.994 120.400 0.035 0.000 2.384 230 D HA -0.007 4.633 4.640 -0.000 0.000 0.222 230 D C 1.585 177.908 176.300 0.039 0.000 0.976 230 D CA 1.571 55.593 54.000 0.038 0.000 0.915 230 D CB -0.121 40.700 40.800 0.035 0.000 0.896 230 D HN 0.642 nan 8.370 nan 0.000 0.523 231 K N -0.254 120.156 120.400 0.016 0.000 2.438 231 K HA 0.407 4.727 4.320 -0.000 0.000 0.205 231 K C 0.283 176.834 176.600 -0.082 0.000 1.033 231 K CA -0.280 56.007 56.287 0.000 0.000 1.089 231 K CB 1.307 33.804 32.500 -0.005 0.000 0.857 231 K HN 0.106 nan 8.250 nan 0.000 0.522 232 A N 1.286 124.066 122.820 -0.068 0.000 2.425 232 A HA 0.255 4.575 4.320 -0.000 0.000 0.242 232 A C 0.305 177.728 177.584 -0.268 0.000 1.077 232 A CA -0.148 51.808 52.037 -0.135 0.000 0.781 232 A CB 0.125 19.127 19.000 0.004 0.000 1.020 232 A HN 0.205 nan 8.150 nan 0.000 0.494 233 M N 1.113 120.354 119.600 -0.597 0.000 2.198 233 M HA 0.348 4.828 4.480 -0.000 0.000 0.315 233 M C 0.691 176.762 176.300 -0.382 0.000 1.134 233 M CA 0.427 55.181 55.300 -0.910 0.000 1.171 233 M CB 0.764 32.124 32.600 -2.066 0.000 1.413 233 M HN 0.884 nan 8.290 nan 0.000 0.467 234 T N -1.005 113.538 114.554 -0.018 0.000 2.906 234 T HA 0.942 5.292 4.350 -0.000 0.000 0.295 234 T C -0.908 173.928 174.700 0.227 0.000 1.075 234 T CA -0.800 61.385 62.100 0.143 0.000 1.005 234 T CB 2.121 71.067 68.868 0.130 0.000 1.136 234 T HN 0.925 nan 8.240 nan 0.000 0.498 235 A N 0.422 123.260 122.820 0.030 0.000 2.467 235 A HA 0.999 5.319 4.320 -0.000 0.000 0.301 235 A C -1.413 176.083 177.584 -0.147 0.000 1.126 235 A CA -0.640 51.339 52.037 -0.097 0.000 0.632 235 A CB 0.675 19.428 19.000 -0.411 0.000 1.331 235 A HN 2.000 nan 8.150 nan 0.000 0.482 236 A N -0.692 122.055 122.820 -0.123 0.000 2.539 236 A HA 0.696 5.016 4.320 -0.000 0.000 0.296 236 A C -0.586 176.996 177.584 -0.004 0.000 1.073 236 A CA -0.421 51.587 52.037 -0.047 0.000 0.700 236 A CB 0.937 19.941 19.000 0.007 0.000 1.296 236 A HN 1.746 nan 8.150 nan 0.000 0.405 237 V N 1.435 121.375 119.914 0.044 0.000 2.720 237 V HA 0.365 4.485 4.120 -0.000 0.000 0.307 237 V C 1.657 177.789 176.094 0.063 0.000 1.071 237 V CA 2.320 64.673 62.300 0.089 0.000 1.199 237 V CB 0.348 32.219 31.823 0.079 0.000 0.900 237 V HN 2.258 nan 8.190 nan 0.000 0.494 238 G N 3.585 112.421 108.800 0.059 0.000 2.258 238 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.233 238 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.233 238 G C 0.253 175.175 174.900 0.036 0.000 1.006 238 G CA 0.265 45.383 45.100 0.030 0.000 0.620 238 G HN 0.739 nan 8.290 nan 0.000 0.511 239 E N 1.424 121.665 120.200 0.068 0.000 2.360 239 E HA 0.456 4.806 4.350 -0.000 0.000 0.269 239 E C 0.139 176.776 176.600 0.060 0.000 1.022 239 E CA -0.173 56.270 56.400 0.072 0.000 0.887 239 E CB 0.287 30.035 29.700 0.080 0.000 0.990 239 E HN 0.354 nan 8.360 nan 0.000 0.426 240 K N 2.791 123.185 120.400 -0.010 0.000 2.211 240 K HA 0.362 4.682 4.320 -0.000 0.000 0.275 240 K C -1.156 175.313 176.600 -0.218 0.000 1.024 240 K CA -0.641 55.532 56.287 -0.189 0.000 0.887 240 K CB 1.716 34.149 32.500 -0.111 0.000 1.084 240 K HN 0.198 nan 8.250 nan 0.000 0.463 241 V N 4.204 123.923 119.914 -0.326 0.000 2.656 241 V HA 0.328 4.448 4.120 -0.000 0.000 0.307 241 V C -0.970 174.956 176.094 -0.280 0.000 1.051 241 V CA -1.042 61.166 62.300 -0.152 0.000 0.893 241 V CB 1.784 33.700 31.823 0.155 0.000 0.999 241 V HN 0.562 nan 8.190 nan 0.000 0.426 242 L N 5.999 127.073 121.223 -0.247 0.000 2.296 242 L HA 0.645 4.985 4.340 -0.000 0.000 0.286 242 L C -0.613 176.237 176.870 -0.034 0.000 1.023 242 L CA 0.195 54.930 54.840 -0.175 0.000 0.812 242 L CB 1.124 42.904 42.059 -0.464 0.000 1.223 242 L HN 0.562 nan 8.230 nan 0.000 0.421 243 I N 6.212 126.842 120.570 0.100 0.000 2.371 243 I HA 0.295 4.465 4.170 -0.000 0.000 0.282 243 I C -0.635 175.611 176.117 0.215 0.000 1.031 243 I CA -0.724 60.664 61.300 0.147 0.000 1.180 243 I CB 1.467 39.544 38.000 0.129 0.000 1.336 243 I HN 0.242 nan 8.210 nan 0.000 0.467 244 V N 5.763 125.789 119.914 0.187 0.000 2.498 244 V HA 0.233 4.353 4.120 -0.000 0.000 0.279 244 V C -0.331 175.969 176.094 0.343 0.000 1.048 244 V CA -0.321 62.126 62.300 0.244 0.000 0.967 244 V CB 1.077 32.994 31.823 0.156 0.000 0.988 244 V HN 0.631 nan 8.190 nan 0.000 0.473 245 H N 2.691 121.912 119.070 0.253 0.000 2.679 245 H HA 0.688 5.244 4.556 0.000 0.000 0.360 245 H C -0.312 175.127 175.328 0.186 0.000 1.105 245 H CA -0.192 55.979 56.048 0.205 0.000 1.196 245 H CB 1.678 31.587 29.762 0.246 0.000 1.636 245 H HN 0.801 nan 8.280 nan 0.000 0.531 246 S N 4.513 120.417 115.700 0.340 0.000 2.595 246 S HA 0.460 4.930 4.470 -0.000 0.000 0.281 246 S C -1.338 173.369 174.600 0.178 0.000 1.117 246 S CA -0.943 57.407 58.200 0.251 0.000 0.873 246 S CB 2.500 65.836 63.200 0.226 0.000 1.108 246 S HN 0.603 nan 8.310 nan 0.000 0.477 247 Q N 0.629 120.488 119.800 0.098 0.000 2.406 247 Q HA 0.490 4.830 4.340 -0.000 0.000 0.244 247 Q C -0.077 175.926 176.000 0.004 0.000 0.884 247 Q CA -0.266 55.561 55.803 0.040 0.000 0.813 247 Q CB 1.608 30.369 28.738 0.038 0.000 1.368 247 Q HN 0.998 nan 8.270 nan 0.000 0.439 248 A N 3.057 125.860 122.820 -0.029 0.000 2.208 248 A HA 0.011 4.331 4.320 -0.000 0.000 0.209 248 A C 1.112 178.653 177.584 -0.071 0.000 1.161 248 A CA 1.380 53.384 52.037 -0.054 0.000 0.782 248 A CB 0.126 19.066 19.000 -0.099 0.000 0.816 248 A HN 0.627 nan 8.150 nan 0.000 0.477 249 N N -1.752 116.923 118.700 -0.041 0.000 2.149 249 N HA 0.133 4.873 4.740 -0.000 0.000 0.229 249 N C 0.110 175.628 175.510 0.012 0.000 1.284 249 N CA -0.014 53.022 53.050 -0.023 0.000 0.864 249 N CB 0.564 39.042 38.487 -0.016 0.000 1.169 249 N HN 0.322 nan 8.380 nan 0.000 0.478 250 R N 0.318 120.824 120.500 0.009 0.000 2.651 250 R HA 0.281 4.620 4.340 -0.000 0.000 0.278 250 R C -1.413 174.872 176.300 -0.024 0.000 1.010 250 R CA -0.617 55.495 56.100 0.019 0.000 0.896 250 R CB 0.935 31.265 30.300 0.050 0.000 1.211 250 R HN 0.008 nan 8.270 nan 0.000 0.456 251 D N 1.194 121.577 120.400 -0.028 0.000 2.443 251 D HA 0.079 4.719 4.640 -0.000 0.000 0.234 251 D C -0.144 176.069 176.300 -0.146 0.000 1.172 251 D CA 0.885 54.801 54.000 -0.141 0.000 0.878 251 D CB 1.259 42.074 40.800 0.025 0.000 1.204 251 D HN 0.448 nan 8.370 nan 0.000 0.453 252 T N -0.534 113.834 114.554 -0.310 0.000 2.843 252 T HA 0.592 4.942 4.350 -0.000 0.000 0.302 252 T C -1.552 172.980 174.700 -0.280 0.000 1.232 252 T CA -1.002 60.972 62.100 -0.209 0.000 1.009 252 T CB 1.033 69.813 68.868 -0.146 0.000 1.254 252 T HN 0.518 nan 8.240 nan 0.000 0.504 253 R N 1.985 122.369 120.500 -0.192 0.000 2.734 253 R HA 0.405 4.745 4.340 -0.000 0.000 0.268 253 R C -3.248 172.806 176.300 -0.410 0.000 1.785 253 R CA -1.801 54.200 56.100 -0.166 0.000 1.461 253 R CB 0.823 31.162 30.300 0.066 0.000 1.308 253 R HN 0.313 nan 8.270 nan 0.000 0.586 254 P HA 0.058 nan 4.420 nan 0.000 0.268 254 P C -0.897 175.526 177.300 -1.461 0.000 1.205 254 P CA -0.125 62.283 63.100 -1.153 0.000 0.771 254 P CB 0.605 31.572 31.700 -1.223 0.000 0.858 255 N N 2.660 120.738 118.700 -1.037 0.000 2.369 255 N HA 0.216 4.956 4.740 -0.000 0.000 0.287 255 N C -1.992 173.351 175.510 -0.278 0.000 1.067 255 N CA -0.559 52.105 53.050 -0.644 0.000 0.888 255 N CB 1.059 39.442 38.487 -0.172 0.000 1.616 255 N HN 0.128 nan 8.380 nan 0.000 0.482 256 L N 5.359 126.590 121.223 0.013 0.000 2.288 256 L HA 0.487 4.827 4.340 -0.000 0.000 0.283 256 L C -0.486 176.467 176.870 0.139 0.000 1.072 256 L CA -0.543 54.434 54.840 0.229 0.000 0.862 256 L CB -0.141 42.030 42.059 0.187 0.000 1.245 256 L HN 0.414 nan 8.230 nan 0.000 0.432 257 I N 6.141 126.824 120.570 0.189 0.000 2.664 257 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 257 I C 1.475 177.661 176.117 0.114 0.000 1.154 257 I CA 1.018 62.400 61.300 0.137 0.000 1.402 257 I CB -0.296 37.801 38.000 0.161 0.000 1.395 257 I HN 0.890 nan 8.210 nan 0.000 0.545 258 G N 4.543 113.339 108.800 -0.006 0.000 2.232 258 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.226 258 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.226 258 G C 0.443 175.373 174.900 0.050 0.000 0.996 258 G CA -0.089 44.952 45.100 -0.098 0.000 0.626 258 G HN 0.990 nan 8.290 nan 0.000 0.509 259 G N -1.178 107.612 108.800 -0.015 0.000 3.252 259 G HA2 0.769 4.729 3.960 -0.000 0.000 0.181 259 G HA3 0.769 4.729 3.960 -0.000 0.000 0.181 259 G C -0.680 173.671 174.900 -0.915 0.000 1.187 259 G CA 0.123 45.015 45.100 -0.347 0.000 0.886 259 G HN 0.744 nan 8.290 nan 0.000 0.615 260 H N -2.586 116.042 119.070 -0.738 0.000 2.918 260 H HA 0.553 5.109 4.556 -0.000 0.000 0.303 260 H C -0.231 174.892 175.328 -0.342 0.000 1.380 260 H CA -0.268 55.612 56.048 -0.279 0.000 1.134 260 H CB 1.348 31.065 29.762 -0.074 0.000 1.842 260 H HN 0.801 nan 8.280 nan 0.000 0.533 261 G N 0.204 109.009 108.800 0.009 0.000 2.873 261 G HA2 0.177 4.137 3.960 -0.000 0.000 0.340 261 G HA3 0.177 4.137 3.960 -0.000 0.000 0.340 261 G C -0.285 174.500 174.900 -0.191 0.000 1.171 261 G CA -0.396 44.500 45.100 -0.339 0.000 1.113 261 G HN 0.537 nan 8.290 nan 0.000 0.471 262 D N 1.107 121.500 120.400 -0.011 0.000 2.116 262 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 262 D C -0.105 175.799 176.300 -0.660 0.000 0.998 262 D CA 1.667 55.517 54.000 -0.250 0.000 0.836 262 D CB 0.067 40.801 40.800 -0.110 0.000 0.951 262 D HN 0.517 nan 8.370 nan 0.000 0.449 263 Y N -1.064 119.127 120.300 -0.181 0.000 2.354 263 Y HA 0.458 5.008 4.550 -0.000 0.000 0.330 263 Y C -0.561 175.008 175.900 -0.550 0.000 1.011 263 Y CA -0.904 56.930 58.100 -0.443 0.000 1.099 263 Y CB 2.280 40.373 38.460 -0.611 0.000 1.179 263 Y HN -0.412 nan 8.280 nan 0.000 0.442 264 V N 2.681 122.301 119.914 -0.490 0.000 2.525 264 V HA 0.239 4.359 4.120 -0.000 0.000 0.299 264 V C -0.990 174.914 176.094 -0.317 0.000 1.034 264 V CA -1.108 60.925 62.300 -0.446 0.000 0.863 264 V CB 1.662 33.112 31.823 -0.621 0.000 0.999 264 V HN 0.781 nan 8.190 nan 0.000 0.423 265 W N 3.941 125.247 121.300 0.010 0.000 2.085 265 W HA 0.361 5.021 4.660 0.000 0.000 0.392 265 W C 1.144 177.673 176.519 0.018 0.000 0.862 265 W CA -0.256 57.123 57.345 0.055 0.000 1.542 265 W CB 0.796 30.341 29.460 0.143 0.000 1.672 265 W HN 0.849 nan 8.180 nan 0.000 0.309 266 A N 1.787 124.700 122.820 0.156 0.000 1.908 266 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 266 A C 2.111 179.788 177.584 0.156 0.000 1.181 266 A CA 2.572 54.716 52.037 0.179 0.000 0.627 266 A CB -0.737 18.379 19.000 0.193 0.000 0.818 266 A HN 0.467 nan 8.150 nan 0.000 0.445 267 T N -4.212 110.419 114.554 0.129 0.000 3.148 267 T HA 0.358 4.708 4.350 -0.000 0.000 0.253 267 T C 1.480 176.165 174.700 -0.025 0.000 1.134 267 T CA 1.096 63.235 62.100 0.064 0.000 1.051 267 T CB -0.222 68.682 68.868 0.061 0.000 0.959 267 T HN 1.770 nan 8.240 nan 0.000 0.525 268 G N 1.461 110.260 108.800 -0.002 0.000 2.189 268 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 268 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 268 G C -0.028 174.549 174.900 -0.537 0.000 0.975 268 G CA 0.209 45.185 45.100 -0.207 0.000 0.644 268 G HN 0.615 nan 8.290 nan 0.000 0.537 269 K N 0.147 120.350 120.400 -0.328 0.000 2.265 269 K HA 0.529 4.849 4.320 -0.000 0.000 0.267 269 K C 0.846 177.346 176.600 -0.166 0.000 0.994 269 K CA -1.080 54.968 56.287 -0.398 0.000 0.860 269 K CB 0.715 33.102 32.500 -0.188 0.000 1.099 269 K HN 0.166 nan 8.250 nan 0.000 0.448 270 F N 0.757 120.601 119.950 -0.177 0.000 2.269 270 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 270 F C 1.448 177.283 175.800 0.059 0.000 1.082 270 F CA 0.440 58.318 58.000 -0.205 0.000 1.360 270 F CB 0.096 38.911 39.000 -0.308 0.000 1.041 270 F HN 0.440 nan 8.300 nan 0.000 0.512 271 N N -0.378 118.450 118.700 0.212 0.000 2.461 271 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 271 N C -0.005 175.611 175.510 0.175 0.000 1.134 271 N CA 0.559 53.714 53.050 0.175 0.000 0.878 271 N CB -0.111 38.447 38.487 0.118 0.000 0.972 271 N HN 0.001 nan 8.380 nan 0.000 0.456 272 T N 2.960 117.645 114.554 0.218 0.000 2.753 272 T HA 0.297 4.647 4.350 -0.000 0.000 0.297 272 T C -2.509 172.353 174.700 0.270 0.000 0.981 272 T CA -1.377 60.839 62.100 0.194 0.000 0.956 272 T CB 1.781 70.743 68.868 0.156 0.000 0.936 272 T HN -0.065 nan 8.240 nan 0.000 0.463 273 P HA 0.042 nan 4.420 nan 0.000 0.263 273 P C -2.278 175.026 177.300 0.007 0.000 1.168 273 P CA -0.799 62.370 63.100 0.115 0.000 0.759 273 P CB -0.184 31.551 31.700 0.059 0.000 0.782 274 P HA 0.135 nan 4.420 nan 0.000 0.277 274 P C -0.580 176.565 177.300 -0.259 0.000 1.240 274 P CA -0.073 62.716 63.100 -0.519 0.000 0.798 274 P CB 0.838 31.750 31.700 -1.313 0.000 0.979 275 D N 0.012 120.281 120.400 -0.219 0.000 2.358 275 D HA 0.288 4.928 4.640 -0.000 0.000 0.244 275 D C 0.163 176.338 176.300 -0.208 0.000 1.163 275 D CA 0.039 53.952 54.000 -0.144 0.000 0.945 275 D CB 1.028 41.778 40.800 -0.084 0.000 1.152 275 D HN 0.200 nan 8.370 nan 0.000 0.451 276 V N -2.590 117.215 119.914 -0.183 0.000 3.001 276 V HA 0.427 4.547 4.120 -0.000 0.000 0.314 276 V C -0.402 175.566 176.094 -0.209 0.000 1.099 276 V CA -0.973 61.163 62.300 -0.272 0.000 0.989 276 V CB 2.013 33.659 31.823 -0.294 0.000 1.040 276 V HN 0.509 nan 8.190 nan 0.000 0.434 277 D N 0.084 120.335 120.400 -0.248 0.000 2.811 277 D HA -0.146 4.494 4.640 -0.000 0.000 0.231 277 D C 0.285 176.563 176.300 -0.037 0.000 1.157 277 D CA 1.075 54.978 54.000 -0.162 0.000 0.716 277 D CB -0.676 40.027 40.800 -0.162 0.000 1.077 277 D HN 0.804 nan 8.370 nan 0.000 0.428 278 Q N 0.109 119.900 119.800 -0.015 0.000 2.364 278 Q HA 0.097 4.437 4.340 -0.000 0.000 0.267 278 Q C 1.788 177.952 176.000 0.273 0.000 0.999 278 Q CA 0.373 56.249 55.803 0.122 0.000 0.886 278 Q CB 0.861 29.677 28.738 0.131 0.000 1.243 278 Q HN 0.598 nan 8.270 nan 0.000 0.415 279 E N 0.655 120.999 120.200 0.241 0.000 2.110 279 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 279 E C -0.264 176.429 176.600 0.155 0.000 0.950 279 E CA 0.449 56.958 56.400 0.180 0.000 0.840 279 E CB 0.344 30.086 29.700 0.069 0.000 0.809 279 E HN 0.358 nan 8.360 nan 0.000 0.465 280 T N 1.307 115.933 114.554 0.120 0.000 2.879 280 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 280 T C -1.399 173.412 174.700 0.186 0.000 0.993 280 T CA -0.876 61.199 62.100 -0.042 0.000 0.975 280 T CB 0.873 69.645 68.868 -0.161 0.000 0.981 280 T HN 0.343 nan 8.240 nan 0.000 0.439 281 W N 2.214 123.534 121.300 0.033 0.000 2.594 281 W HA 0.869 5.529 4.660 -0.000 0.000 0.365 281 W C -1.247 175.354 176.519 0.136 0.000 1.196 281 W CA -1.463 55.926 57.345 0.073 0.000 1.258 281 W CB 0.626 30.123 29.460 0.061 0.000 1.405 281 W HN 0.493 nan 8.180 nan 0.000 0.640 282 F N 1.980 122.053 119.950 0.206 0.000 2.518 282 F HA 0.627 5.154 4.527 0.000 0.000 0.323 282 F C -1.143 174.716 175.800 0.099 0.000 1.129 282 F CA -1.748 56.296 58.000 0.073 0.000 0.920 282 F CB 0.999 40.031 39.000 0.052 0.000 1.160 282 F HN 0.247 nan 8.300 nan 0.000 0.440 283 I N 8.410 128.614 120.570 -0.610 0.000 2.410 283 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 283 I C -2.344 173.349 176.117 -0.706 0.000 1.009 283 I CA -2.094 58.953 61.300 -0.421 0.000 1.111 283 I CB 2.037 39.923 38.000 -0.189 0.000 1.262 283 I HN 0.372 nan 8.210 nan 0.000 0.443 284 P HA 0.099 nan 4.420 nan 0.000 0.274 284 P C 0.171 177.394 177.300 -0.129 0.000 1.231 284 P CA -0.089 62.837 63.100 -0.289 0.000 0.790 284 P CB 0.841 32.542 31.700 0.003 0.000 0.951 285 G N 0.521 109.280 108.800 -0.068 0.000 2.265 285 G HA2 0.294 4.254 3.960 -0.000 0.000 0.240 285 G HA3 0.294 4.254 3.960 -0.000 0.000 0.240 285 G C 0.990 175.909 174.900 0.032 0.000 1.270 285 G CA 0.350 45.441 45.100 -0.015 0.000 0.901 285 G HN 0.902 nan 8.290 nan 0.000 0.507 286 G N -0.327 108.506 108.800 0.054 0.000 2.130 286 G HA2 0.316 4.276 3.960 -0.000 0.000 0.216 286 G HA3 0.316 4.276 3.960 -0.000 0.000 0.216 286 G C 0.259 175.288 174.900 0.215 0.000 0.999 286 G CA 0.629 45.825 45.100 0.161 0.000 0.686 286 G HN 2.143 nan 8.290 nan 0.000 0.515 287 A N -1.379 121.506 122.820 0.108 0.000 2.602 287 A HA 1.113 5.433 4.320 -0.000 0.000 0.290 287 A C -0.207 177.408 177.584 0.052 0.000 1.114 287 A CA 0.147 52.243 52.037 0.098 0.000 0.683 287 A CB 1.064 20.100 19.000 0.059 0.000 1.281 287 A HN 2.114 nan 8.150 nan 0.000 0.416 288 A N -0.569 122.264 122.820 0.021 0.000 2.380 288 A HA 0.943 5.263 4.320 -0.000 0.000 0.315 288 A C 0.110 177.704 177.584 0.017 0.000 1.101 288 A CA -0.067 51.992 52.037 0.036 0.000 0.771 288 A CB 1.563 20.559 19.000 -0.007 0.000 1.287 288 A HN 2.258 nan 8.150 nan 0.000 0.436 289 G N -1.060 107.810 108.800 0.117 0.000 2.733 289 G HA2 0.855 4.815 3.960 -0.000 0.000 0.288 289 G HA3 0.855 4.815 3.960 -0.000 0.000 0.288 289 G C -0.896 174.149 174.900 0.240 0.000 1.373 289 G CA -0.106 45.091 45.100 0.162 0.000 0.895 289 G HN 1.876 nan 8.290 nan 0.000 0.479 290 A N -1.202 121.801 122.820 0.305 0.000 2.520 290 A HA 0.933 5.253 4.320 -0.000 0.000 0.298 290 A C -0.556 177.252 177.584 0.373 0.000 1.051 290 A CA 0.053 52.311 52.037 0.368 0.000 0.690 290 A CB 1.544 20.771 19.000 0.380 0.000 1.281 290 A HN 2.212 nan 8.150 nan 0.000 0.402 291 A N 0.957 123.939 122.820 0.271 0.000 2.386 291 A HA 0.817 5.137 4.320 -0.000 0.000 0.311 291 A C -1.426 176.307 177.584 0.248 0.000 1.068 291 A CA -0.408 51.658 52.037 0.048 0.000 0.743 291 A CB 0.962 19.772 19.000 -0.316 0.000 1.258 291 A HN 1.551 nan 8.150 nan 0.000 0.429 292 F N 2.134 122.149 119.950 0.107 0.000 2.467 292 F HA 0.699 5.226 4.527 0.000 0.000 0.336 292 F C -1.285 174.617 175.800 0.169 0.000 1.123 292 F CA -0.635 57.486 58.000 0.202 0.000 0.964 292 F CB 1.432 40.623 39.000 0.318 0.000 1.136 292 F HN 0.601 nan 8.300 nan 0.000 0.447 293 Y N 3.331 123.523 120.300 -0.180 0.000 2.504 293 Y HA 0.494 5.044 4.550 -0.000 0.000 0.344 293 Y C -1.124 174.584 175.900 -0.319 0.000 1.023 293 Y CA -1.000 56.974 58.100 -0.210 0.000 1.020 293 Y CB 2.123 40.333 38.460 -0.417 0.000 1.282 293 Y HN 0.518 nan 8.280 nan 0.000 0.454 294 T N 6.958 120.994 114.554 -0.864 0.000 2.788 294 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 294 T C -0.716 173.360 174.700 -1.040 0.000 1.009 294 T CA -0.293 61.432 62.100 -0.625 0.000 0.949 294 T CB -0.331 68.394 68.868 -0.239 0.000 0.946 294 T HN 0.356 nan 8.240 nan 0.000 0.453 295 F N 2.361 121.970 119.950 -0.568 0.000 2.529 295 F HA 0.135 4.662 4.527 0.000 0.000 0.365 295 F C 1.789 177.476 175.800 -0.189 0.000 1.102 295 F CA 0.267 58.062 58.000 -0.343 0.000 1.271 295 F CB 0.754 39.653 39.000 -0.168 0.000 1.120 295 F HN 0.596 nan 8.300 nan 0.000 0.579 296 Q N 0.737 120.602 119.800 0.107 0.000 2.211 296 Q HA 0.178 4.518 4.340 -0.000 0.000 0.242 296 Q C -0.413 175.628 176.000 0.068 0.000 0.825 296 Q CA -0.018 55.817 55.803 0.054 0.000 0.951 296 Q CB 1.129 29.867 28.738 -0.001 0.000 1.130 296 Q HN 0.550 nan 8.270 nan 0.000 0.496 297 Q N 1.105 121.039 119.800 0.224 0.000 2.372 297 Q HA 0.436 4.776 4.340 -0.000 0.000 0.273 297 Q C -2.620 173.616 176.000 0.392 0.000 1.078 297 Q CA -1.834 54.062 55.803 0.155 0.000 0.806 297 Q CB 2.807 31.560 28.738 0.025 0.000 1.332 297 Q HN -0.019 nan 8.270 nan 0.000 0.435 298 P HA 0.573 nan 4.420 nan 0.000 0.281 298 P C -0.049 177.500 177.300 0.415 0.000 1.281 298 P CA 0.188 63.499 63.100 0.351 0.000 0.811 298 P CB 1.354 33.222 31.700 0.280 0.000 1.154 299 G N -0.482 108.508 108.800 0.317 0.000 2.422 299 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.607 299 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.607 299 G C -1.326 173.734 174.900 0.267 0.000 1.270 299 G CA -0.462 44.778 45.100 0.233 0.000 0.992 299 G HN 0.705 nan 8.290 nan 0.000 0.499 300 I N -0.091 120.559 120.570 0.133 0.000 2.472 300 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 300 I C -0.677 175.518 176.117 0.129 0.000 1.016 300 I CA -0.998 60.393 61.300 0.151 0.000 1.348 300 I CB 0.640 38.630 38.000 -0.017 0.000 1.417 300 I HN 0.510 nan 8.210 nan 0.000 0.521 301 Y N 5.234 125.642 120.300 0.181 0.000 2.462 301 Y HA 0.649 5.199 4.550 -0.000 0.000 0.346 301 Y C 0.062 176.145 175.900 0.304 0.000 0.976 301 Y CA -0.902 57.352 58.100 0.257 0.000 1.044 301 Y CB 2.067 40.750 38.460 0.372 0.000 1.230 301 Y HN 0.573 nan 8.280 nan 0.000 0.455 302 A N 2.786 125.862 122.820 0.427 0.000 2.258 302 A HA 0.503 4.823 4.320 -0.000 0.000 0.316 302 A C -1.922 175.929 177.584 0.445 0.000 1.279 302 A CA -0.546 51.768 52.037 0.463 0.000 0.876 302 A CB -0.056 19.176 19.000 0.387 0.000 1.170 302 A HN 0.664 nan 8.150 nan 0.000 0.520 303 Y N 3.870 124.377 120.300 0.346 0.000 2.353 303 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 303 Y C -0.089 175.938 175.900 0.212 0.000 0.972 303 Y CA -0.436 57.819 58.100 0.258 0.000 1.157 303 Y CB 1.174 39.812 38.460 0.296 0.000 1.157 303 Y HN 0.835 nan 8.280 nan 0.000 0.495 304 V N 3.416 123.154 119.914 -0.294 0.000 3.181 304 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 304 V C -1.051 174.875 176.094 -0.279 0.000 1.214 304 V CA -1.259 60.924 62.300 -0.194 0.000 1.053 304 V CB 1.991 33.636 31.823 -0.297 0.000 1.069 304 V HN 0.798 nan 8.190 nan 0.000 0.441 305 N N 1.320 119.941 118.700 -0.132 0.000 2.430 305 N HA 0.140 4.880 4.740 -0.000 0.000 0.265 305 N C 0.322 175.726 175.510 -0.176 0.000 1.100 305 N CA 0.062 53.027 53.050 -0.141 0.000 0.961 305 N CB 0.420 38.848 38.487 -0.099 0.000 1.075 305 N HN 0.965 nan 8.380 nan 0.000 0.478 306 H N 3.184 122.135 119.070 -0.197 0.000 2.682 306 H HA 0.021 4.577 4.556 0.000 0.000 0.293 306 H C -0.389 174.902 175.328 -0.061 0.000 1.080 306 H CA 0.145 56.118 56.048 -0.125 0.000 1.189 306 H CB -0.188 29.496 29.762 -0.130 0.000 1.311 306 H HN 0.528 nan 8.280 nan 0.000 0.599 307 N N 1.332 120.028 118.700 -0.006 0.000 2.500 307 N HA 0.006 4.746 4.740 -0.000 0.000 0.236 307 N C 1.079 176.552 175.510 -0.063 0.000 1.022 307 N CA -0.270 52.789 53.050 0.015 0.000 0.935 307 N CB 0.526 39.014 38.487 0.003 0.000 1.147 307 N HN 0.289 nan 8.380 nan 0.000 0.512 308 L N 3.569 124.766 121.223 -0.044 0.000 2.261 308 L HA -0.150 4.190 4.340 -0.000 0.000 0.216 308 L C 1.943 178.847 176.870 0.057 0.000 1.114 308 L CA 0.977 55.819 54.840 0.004 0.000 0.777 308 L CB -0.174 41.930 42.059 0.075 0.000 0.910 308 L HN 0.586 nan 8.230 nan 0.000 0.440 309 I N -0.421 120.158 120.570 0.014 0.000 2.286 309 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 309 I C 2.424 178.509 176.117 -0.053 0.000 1.104 309 I CA 1.214 62.517 61.300 0.005 0.000 1.397 309 I CB -0.281 37.717 38.000 -0.003 0.000 1.072 309 I HN 0.258 nan 8.210 nan 0.000 0.417 310 E N 1.138 121.283 120.200 -0.091 0.000 2.077 310 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 310 E C 2.353 178.802 176.600 -0.253 0.000 0.989 310 E CA 1.315 57.624 56.400 -0.151 0.000 0.800 310 E CB -0.169 29.451 29.700 -0.135 0.000 0.746 310 E HN 0.512 nan 8.360 nan 0.000 0.452 311 A N 0.678 123.303 122.820 -0.324 0.000 1.855 311 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 311 A C 1.791 178.961 177.584 -0.690 0.000 1.191 311 A CA 1.287 52.960 52.037 -0.607 0.000 0.613 311 A CB -0.603 17.898 19.000 -0.832 0.000 0.829 311 A HN 0.206 nan 8.150 nan 0.000 0.442 312 F N -1.091 118.784 119.950 -0.124 0.000 2.714 312 F HA 0.162 4.689 4.527 -0.000 0.000 0.294 312 F C 2.361 178.109 175.800 -0.087 0.000 1.120 312 F CA 0.502 58.446 58.000 -0.094 0.000 1.398 312 F CB 0.355 39.312 39.000 -0.073 0.000 1.120 312 F HN 0.124 nan 8.300 nan 0.000 0.589 313 E N -0.221 119.998 120.200 0.032 0.000 2.201 313 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 313 E C 1.828 178.381 176.600 -0.078 0.000 0.957 313 E CA 0.585 56.980 56.400 -0.009 0.000 0.858 313 E CB 0.064 29.758 29.700 -0.010 0.000 0.816 313 E HN 0.257 nan 8.360 nan 0.000 0.475 314 L N -0.647 120.502 121.223 -0.123 0.000 2.529 314 L HA 0.238 4.578 4.340 -0.000 0.000 0.223 314 L C 1.487 178.246 176.870 -0.184 0.000 1.113 314 L CA 1.130 55.870 54.840 -0.167 0.000 0.861 314 L CB 0.145 42.108 42.059 -0.160 0.000 1.012 314 L HN 0.287 nan 8.230 nan 0.000 0.461 315 G N -1.286 107.380 108.800 -0.224 0.000 2.192 315 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.193 315 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.193 315 G C 0.677 175.289 174.900 -0.481 0.000 0.999 315 G CA -0.053 44.887 45.100 -0.266 0.000 0.659 315 G HN 0.472 nan 8.290 nan 0.000 0.503 316 A N 0.195 122.648 122.820 -0.612 0.000 3.077 316 A HA 0.822 5.142 4.320 -0.000 0.000 0.255 316 A C 0.758 177.791 177.584 -0.919 0.000 1.728 316 A CA 1.297 52.693 52.037 -1.068 0.000 1.383 316 A CB -0.740 17.813 19.000 -0.745 0.000 1.097 316 A HN 2.057 nan 8.150 nan 0.000 0.634 317 A N 0.236 122.659 122.820 -0.662 0.000 2.427 317 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 317 A C -0.202 177.398 177.584 0.028 0.000 1.036 317 A CA 0.177 52.073 52.037 -0.235 0.000 0.701 317 A CB 1.111 19.834 19.000 -0.461 0.000 1.250 317 A HN 1.653 nan 8.150 nan 0.000 0.412 318 A N 1.570 124.546 122.820 0.261 0.000 2.437 318 A HA 0.938 5.258 4.320 -0.000 0.000 0.292 318 A C -0.661 177.036 177.584 0.188 0.000 1.173 318 A CA -0.550 51.564 52.037 0.128 0.000 0.785 318 A CB 1.003 20.100 19.000 0.162 0.000 1.351 318 A HN 0.979 nan 8.150 nan 0.000 0.431 319 H N -1.582 117.526 119.070 0.062 0.000 2.865 319 H HA 0.613 5.169 4.556 -0.000 0.000 0.372 319 H C -1.870 173.450 175.328 -0.014 0.000 1.173 319 H CA -0.442 55.682 56.048 0.126 0.000 1.147 319 H CB 2.101 31.925 29.762 0.103 0.000 1.805 319 H HN 0.494 nan 8.280 nan 0.000 0.553 320 F N 1.202 121.301 119.950 0.248 0.000 2.507 320 F HA 0.351 4.878 4.527 0.000 0.000 0.325 320 F C -0.354 175.515 175.800 0.114 0.000 1.116 320 F CA -0.749 57.305 58.000 0.091 0.000 0.930 320 F CB 1.747 40.778 39.000 0.051 0.000 1.146 320 F HN 0.202 nan 8.300 nan 0.000 0.447 321 K N 3.461 123.978 120.400 0.195 0.000 2.293 321 K HA 0.651 4.971 4.320 -0.000 0.000 0.267 321 K C -1.373 175.281 176.600 0.090 0.000 1.010 321 K CA -0.622 55.754 56.287 0.148 0.000 0.875 321 K CB 1.902 34.458 32.500 0.094 0.000 1.106 321 K HN 0.299 nan 8.250 nan 0.000 0.450 322 V N 2.729 122.701 119.914 0.096 0.000 2.487 322 V HA 0.270 4.390 4.120 -0.000 0.000 0.298 322 V C 0.247 176.382 176.094 0.069 0.000 1.028 322 V CA -0.934 61.354 62.300 -0.020 0.000 0.860 322 V CB 1.536 33.279 31.823 -0.134 0.000 0.991 322 V HN 0.905 nan 8.190 nan 0.000 0.427 323 T N 1.247 115.825 114.554 0.039 0.000 2.902 323 T HA 0.907 5.257 4.350 -0.000 0.000 0.280 323 T C 0.252 174.999 174.700 0.078 0.000 0.992 323 T CA 0.121 62.262 62.100 0.068 0.000 1.015 323 T CB 1.761 70.660 68.868 0.051 0.000 1.044 323 T HN 1.796 nan 8.240 nan 0.000 0.520 324 G N 0.279 109.136 108.800 0.095 0.000 2.361 324 G HA2 0.300 4.260 3.960 -0.000 0.000 0.331 324 G HA3 0.300 4.260 3.960 -0.000 0.000 0.331 324 G C -1.479 173.498 174.900 0.129 0.000 1.324 324 G CA -0.893 44.266 45.100 0.098 0.000 0.984 324 G HN 0.915 nan 8.290 nan 0.000 0.586 325 E N 0.092 120.360 120.200 0.115 0.000 2.283 325 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 325 E C 0.235 176.939 176.600 0.174 0.000 1.027 325 E CA -0.795 55.689 56.400 0.140 0.000 0.843 325 E CB 0.613 30.369 29.700 0.094 0.000 1.062 325 E HN 0.574 nan 8.360 nan 0.000 0.401 326 W N 5.261 126.595 121.300 0.057 0.000 2.181 326 W HA 0.124 4.784 4.660 -0.000 0.000 0.335 326 W C -0.431 176.123 176.519 0.057 0.000 1.310 326 W CA -0.181 57.201 57.345 0.062 0.000 1.226 326 W CB 0.764 30.253 29.460 0.048 0.000 1.155 326 W HN 0.444 nan 8.180 nan 0.000 0.565 327 N N 4.246 122.465 118.700 -0.802 0.000 2.511 327 N HA 0.034 4.774 4.740 -0.000 0.000 0.249 327 N C 0.238 175.431 175.510 -0.528 0.000 0.971 327 N CA -0.076 52.684 53.050 -0.483 0.000 0.938 327 N CB 0.614 38.874 38.487 -0.377 0.000 1.131 327 N HN 0.383 nan 8.380 nan 0.000 0.505 328 D N 1.438 121.790 120.400 -0.081 0.000 2.348 328 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 328 D C 0.672 177.006 176.300 0.056 0.000 0.970 328 D CA 0.575 54.657 54.000 0.136 0.000 0.889 328 D CB 0.528 41.461 40.800 0.222 0.000 0.912 328 D HN 0.610 nan 8.370 nan 0.000 0.524 329 D N 0.740 121.131 120.400 -0.015 0.000 2.103 329 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 329 D C 2.310 178.598 176.300 -0.020 0.000 0.978 329 D CA 0.511 54.506 54.000 -0.008 0.000 0.829 329 D CB -0.035 40.753 40.800 -0.020 0.000 0.981 329 D HN 0.151 nan 8.370 nan 0.000 0.464 330 L N -0.922 120.254 121.223 -0.078 0.000 2.056 330 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 330 L C 1.306 178.166 176.870 -0.017 0.000 1.078 330 L CA 0.579 55.378 54.840 -0.068 0.000 0.749 330 L CB -0.057 41.921 42.059 -0.134 0.000 0.901 330 L HN 0.153 nan 8.230 nan 0.000 0.433 331 M N -1.411 118.188 119.600 -0.001 0.000 2.373 331 M HA 0.314 4.794 4.480 -0.000 0.000 0.290 331 M C -1.476 175.060 176.300 0.393 0.000 1.143 331 M CA -0.158 55.249 55.300 0.179 0.000 0.949 331 M CB 2.306 35.053 32.600 0.245 0.000 1.756 331 M HN -0.225 nan 8.290 nan 0.000 0.494 332 T N 1.368 116.100 114.554 0.298 0.000 2.932 332 T HA 0.405 4.755 4.350 -0.000 0.000 0.318 332 T C -1.541 173.245 174.700 0.144 0.000 1.265 332 T CA -0.364 61.904 62.100 0.281 0.000 1.036 332 T CB 1.933 70.930 68.868 0.215 0.000 1.209 332 T HN 0.668 nan 8.240 nan 0.000 0.484 333 S N 3.163 118.908 115.700 0.075 0.000 2.485 333 S HA 0.297 4.767 4.470 -0.000 0.000 0.312 333 S C 1.484 176.099 174.600 0.025 0.000 1.102 333 S CA -0.647 57.568 58.200 0.025 0.000 1.066 333 S CB -0.236 62.945 63.200 -0.032 0.000 1.102 333 S HN 0.553 nan 8.310 nan 0.000 0.519 334 V N 4.952 124.886 119.914 0.034 0.000 2.343 334 V HA -0.000 4.120 4.120 -0.000 0.000 0.247 334 V C 0.745 176.847 176.094 0.014 0.000 1.051 334 V CA 1.290 63.606 62.300 0.028 0.000 1.036 334 V CB -0.427 31.413 31.823 0.028 0.000 0.654 334 V HN 0.732 nan 8.190 nan 0.000 0.451 335 L N 0.034 121.262 121.223 0.008 0.000 2.446 335 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 335 L C -0.048 176.817 176.870 -0.008 0.000 0.975 335 L CA -0.393 54.447 54.840 -0.000 0.000 0.848 335 L CB 0.987 43.047 42.059 0.001 0.000 1.225 335 L HN 0.039 nan 8.230 nan 0.000 0.410 336 A N 5.575 128.385 122.820 -0.017 0.000 2.406 336 A HA 0.579 4.899 4.320 -0.000 0.000 0.243 336 A C -2.213 175.358 177.584 -0.022 0.000 1.082 336 A CA -0.891 51.130 52.037 -0.026 0.000 0.786 336 A CB -0.727 18.252 19.000 -0.035 0.000 1.029 336 A HN 0.667 nan 8.150 nan 0.000 0.495 337 P HA 0.079 nan 4.420 nan 0.000 0.257 337 P C -0.327 176.962 177.300 -0.019 0.000 1.162 337 P CA 1.068 64.155 63.100 -0.021 0.000 0.762 337 P CB 0.267 31.952 31.700 -0.026 0.000 0.753 338 S N 1.285 116.977 115.700 -0.014 0.000 2.611 338 S HA 0.691 5.161 4.470 -0.000 0.000 0.268 338 S C 0.236 174.830 174.600 -0.010 0.000 1.156 338 S CA -0.654 57.539 58.200 -0.012 0.000 0.817 338 S CB 0.766 63.959 63.200 -0.011 0.000 1.122 338 S HN 0.527 nan 8.310 nan 0.000 0.466 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925