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 2fa2_1_A DATA FIRST_RESID 5 DATA SEQUENCE IVYNISSDFQ LKSLLGEGAY GVVCSATHKP TGEIVAIKKI EPFDKPLFAL DATA SEQUENCE RTLREIKILK HFKHENIITI FNIQRPDSFE NFNEVYIIQE LMQTDLHRVI DATA SEQUENCE STQMLSDDHI QYFIYQTLRA VKVLHGSNVI HRDLKPSNLL INSNCDLKVC DATA SEQUENCE DFGLARIIDX XXXXXXXXXX XXXXXVEFVA TRWYRAPEVM LTSAKYSRAM DATA SEQUENCE DVWSCGCILA ELFLRRPIFP GRDYRHQLLL IFGIIGTPHS DNDLRCIESP DATA SEQUENCE RAREYIKSLP MYPAAPLEKM FPRVNPKGID LLQRMLVFDP AKRITAKEAL DATA SEQUENCE EHPYLQTYHD PNDEPEGEPI PPSFFEFDHY KEALTTKDLK KLIWNEIFS 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.277 176.117 0.267 0.000 1.063 5 I CA 0.000 61.395 61.300 0.157 0.000 1.566 5 I CB 0.000 38.111 38.000 0.185 0.000 1.214 6 V N 2.748 122.772 119.914 0.184 0.000 3.032 6 V HA 0.348 4.476 4.120 0.013 0.000 0.307 6 V C 0.116 176.390 176.094 0.300 0.000 1.097 6 V CA 0.688 63.111 62.300 0.205 0.000 1.191 6 V CB 0.808 32.697 31.823 0.110 0.000 0.964 6 V HN 0.813 nan 8.190 nan 0.000 0.494 7 Y N 2.222 122.576 120.300 0.090 0.000 2.484 7 Y HA 0.294 4.852 4.550 0.012 0.000 0.348 7 Y C 0.223 176.075 175.900 -0.081 0.000 1.103 7 Y CA -1.025 57.108 58.100 0.055 0.000 1.317 7 Y CB 0.792 39.248 38.460 -0.006 0.000 1.096 7 Y HN 0.635 nan 8.280 nan 0.000 0.568 8 N N 4.526 123.244 118.700 0.029 0.000 2.819 8 N HA 0.233 4.980 4.740 0.013 0.000 0.284 8 N C -0.802 174.593 175.510 -0.192 0.000 1.196 8 N CA 0.125 53.174 53.050 -0.001 0.000 1.114 8 N CB -0.303 38.245 38.487 0.102 0.000 1.437 8 N HN 0.603 nan 8.380 nan 0.000 0.518 9 I N -1.435 119.024 120.570 -0.186 0.000 2.828 9 I HA 0.536 4.714 4.170 0.013 0.000 0.302 9 I C 0.416 176.562 176.117 0.048 0.000 1.101 9 I CA -1.230 59.976 61.300 -0.156 0.000 1.031 9 I CB 1.631 39.505 38.000 -0.210 0.000 1.231 9 I HN 0.106 nan 8.210 nan 0.000 0.427 10 S N 2.804 118.560 115.700 0.093 0.000 2.549 10 S HA -0.156 4.322 4.470 0.013 0.000 0.299 10 S C 1.354 175.977 174.600 0.039 0.000 1.280 10 S CA 0.686 58.914 58.200 0.046 0.000 1.029 10 S CB 0.318 63.493 63.200 -0.042 0.000 0.729 10 S HN 1.124 nan 8.310 nan 0.000 0.466 11 S N 1.904 117.596 115.700 -0.013 0.000 2.357 11 S HA -0.088 4.389 4.470 0.013 0.000 0.221 11 S C 1.341 175.919 174.600 -0.037 0.000 1.031 11 S CA 1.074 59.269 58.200 -0.009 0.000 0.982 11 S CB -0.714 62.474 63.200 -0.020 0.000 0.853 11 S HN 0.824 nan 8.310 nan 0.000 0.458 12 D N 1.142 121.462 120.400 -0.134 0.000 2.322 12 D HA -0.043 4.604 4.640 0.013 0.000 0.210 12 D C -0.329 175.881 176.300 -0.151 0.000 0.983 12 D CA 0.811 54.686 54.000 -0.209 0.000 0.902 12 D CB -0.288 40.311 40.800 -0.335 0.000 0.905 12 D HN 0.491 nan 8.370 nan 0.000 0.483 13 F N 0.113 120.093 119.950 0.050 0.000 2.371 13 F HA 0.376 4.911 4.527 0.013 0.000 0.363 13 F C 1.144 176.944 175.800 -0.000 0.000 1.122 13 F CA -0.802 57.221 58.000 0.039 0.000 1.129 13 F CB 0.947 39.962 39.000 0.024 0.000 1.173 13 F HN -0.278 nan 8.300 nan 0.000 0.489 14 Q N 5.979 125.907 119.800 0.213 0.000 2.372 14 Q HA 0.528 4.876 4.340 0.013 0.000 0.259 14 Q C -0.451 175.573 176.000 0.040 0.000 0.993 14 Q CA -0.757 55.099 55.803 0.088 0.000 0.854 14 Q CB 0.945 29.717 28.738 0.057 0.000 1.231 14 Q HN 0.758 nan 8.270 nan 0.000 0.462 15 L N 0.937 122.141 121.223 -0.033 0.000 2.483 15 L HA 0.239 4.587 4.340 0.013 0.000 0.277 15 L C 1.220 178.048 176.870 -0.070 0.000 1.248 15 L CA 0.238 55.008 54.840 -0.117 0.000 0.825 15 L CB 0.298 42.221 42.059 -0.227 0.000 1.096 15 L HN 0.853 nan 8.230 nan 0.000 0.512 16 K N -0.126 120.226 120.400 -0.079 0.000 3.124 16 K HA 0.231 4.559 4.320 0.013 0.000 0.255 16 K C -0.235 176.335 176.600 -0.051 0.000 1.513 16 K CA 0.022 56.282 56.287 -0.045 0.000 1.066 16 K CB 0.904 33.389 32.500 -0.024 0.000 2.122 16 K HN 0.762 nan 8.250 nan 0.000 0.398 17 S N 0.819 116.492 115.700 -0.045 0.000 2.532 17 S HA 0.425 4.902 4.470 0.013 0.000 0.301 17 S C -0.586 173.991 174.600 -0.038 0.000 1.083 17 S CA -0.935 57.243 58.200 -0.036 0.000 1.025 17 S CB 1.362 64.551 63.200 -0.018 0.000 1.056 17 S HN 0.351 nan 8.310 nan 0.000 0.494 18 L N 3.718 124.925 121.223 -0.026 0.000 2.369 18 L HA 0.334 4.681 4.340 0.013 0.000 0.279 18 L C 0.241 177.116 176.870 0.009 0.000 1.108 18 L CA -0.709 54.128 54.840 -0.005 0.000 0.852 18 L CB 0.068 42.132 42.059 0.007 0.000 1.169 18 L HN 0.869 nan 8.230 nan 0.000 0.452 19 L N 5.376 126.612 121.223 0.022 0.000 2.509 19 L HA 0.417 4.764 4.340 0.013 0.000 0.222 19 L C 0.867 177.763 176.870 0.042 0.000 1.123 19 L CA 0.234 55.090 54.840 0.027 0.000 0.856 19 L CB -0.454 41.621 42.059 0.028 0.000 0.985 19 L HN 0.787 nan 8.230 nan 0.000 0.456 20 G N 0.339 109.174 108.800 0.058 0.000 2.380 20 G HA2 0.217 4.184 3.960 0.013 0.000 0.305 20 G HA3 0.217 4.184 3.960 0.013 0.000 0.305 20 G C -1.880 173.058 174.900 0.065 0.000 1.672 20 G CA -0.650 44.490 45.100 0.068 0.000 0.904 20 G HN -0.057 nan 8.290 nan 0.000 0.686 21 E N 0.627 120.822 120.200 -0.008 0.000 2.129 21 E HA 0.655 5.013 4.350 0.013 0.000 0.268 21 E C 0.658 177.106 176.600 -0.254 0.000 0.900 21 E CA -0.336 56.005 56.400 -0.099 0.000 0.755 21 E CB 1.306 30.956 29.700 -0.084 0.000 1.117 21 E HN 0.779 nan 8.360 nan 0.000 0.410 22 G N 1.730 110.141 108.800 -0.648 0.000 2.938 22 G HA2 0.501 4.469 3.960 0.013 0.000 0.258 22 G HA3 0.501 4.469 3.960 0.013 0.000 0.258 22 G C 0.339 174.635 174.900 -1.007 0.000 1.356 22 G CA -0.048 44.310 45.100 -1.237 0.000 1.052 22 G HN 0.567 nan 8.290 nan 0.000 0.550 23 A N -1.500 120.823 122.820 -0.827 0.000 2.123 23 A HA 0.187 4.515 4.320 0.013 0.000 0.214 23 A C 1.849 179.086 177.584 -0.579 0.000 1.152 23 A CA 1.527 53.286 52.037 -0.462 0.000 0.728 23 A CB -0.604 18.330 19.000 -0.110 0.000 0.814 23 A HN 0.733 nan 8.150 nan 0.000 0.464 24 Y N -1.901 118.302 120.300 -0.161 0.000 2.231 24 Y HA 0.452 5.010 4.550 0.013 0.000 0.294 24 Y C 1.228 177.000 175.900 -0.212 0.000 1.120 24 Y CA -0.012 57.998 58.100 -0.150 0.000 1.141 24 Y CB -0.745 37.736 38.460 0.035 0.000 1.022 24 Y HN 0.342 nan 8.280 nan 0.000 0.523 25 G N -0.224 108.420 108.800 -0.261 0.000 2.336 25 G HA2 0.372 4.339 3.960 0.013 0.000 0.286 25 G HA3 0.372 4.339 3.960 0.013 0.000 0.286 25 G C -1.723 173.119 174.900 -0.096 0.000 1.269 25 G CA -0.499 44.503 45.100 -0.164 0.000 0.873 25 G HN 0.598 nan 8.290 nan 0.000 0.494 26 V N -1.916 117.998 119.914 0.001 0.000 2.630 26 V HA 0.872 5.000 4.120 0.013 0.000 0.305 26 V C 0.025 176.246 176.094 0.212 0.000 1.046 26 V CA -0.821 61.539 62.300 0.098 0.000 0.934 26 V CB 1.258 33.154 31.823 0.122 0.000 1.003 26 V HN 1.791 nan 8.190 nan 0.000 0.451 27 V N 4.340 124.377 119.914 0.205 0.000 2.487 27 V HA 0.765 4.892 4.120 0.013 0.000 0.298 27 V C -0.422 175.744 176.094 0.121 0.000 1.028 27 V CA -0.104 62.305 62.300 0.181 0.000 0.860 27 V CB 1.081 32.991 31.823 0.146 0.000 0.991 27 V HN 1.229 nan 8.190 nan 0.000 0.427 28 C N 4.745 124.094 119.300 0.082 0.000 2.626 28 C HA 0.708 5.175 4.460 0.013 0.000 0.310 28 C C 0.329 175.283 174.990 -0.059 0.000 1.191 28 C CA -0.633 58.365 59.018 -0.034 0.000 1.517 28 C CB 1.553 29.173 27.740 -0.201 0.000 2.102 28 C HN 1.019 nan 8.230 nan 0.000 0.479 29 S N 1.734 117.404 115.700 -0.050 0.000 2.474 29 S HA 0.695 5.173 4.470 0.013 0.000 0.276 29 S C -0.241 174.320 174.600 -0.066 0.000 1.227 29 S CA -0.161 58.017 58.200 -0.038 0.000 1.050 29 S CB 0.718 63.910 63.200 -0.013 0.000 0.939 29 S HN 1.246 nan 8.310 nan 0.000 0.490 30 A N 3.406 126.183 122.820 -0.071 0.000 2.435 30 A HA 0.880 5.208 4.320 0.013 0.000 0.296 30 A C -0.088 177.514 177.584 0.030 0.000 1.147 30 A CA -0.950 51.050 52.037 -0.062 0.000 0.775 30 A CB 1.390 20.291 19.000 -0.164 0.000 1.340 30 A HN 0.779 nan 8.150 nan 0.000 0.427 31 T N 0.486 115.106 114.554 0.110 0.000 2.856 31 T HA 0.417 4.775 4.350 0.013 0.000 0.283 31 T C -0.858 174.048 174.700 0.344 0.000 1.008 31 T CA -0.129 62.076 62.100 0.174 0.000 0.997 31 T CB 0.894 69.824 68.868 0.103 0.000 0.992 31 T HN 0.624 nan 8.240 nan 0.000 0.454 32 H N 2.613 121.801 119.070 0.197 0.000 3.014 32 H HA 0.296 4.859 4.556 0.013 0.000 0.266 32 H C 1.274 176.611 175.328 0.015 0.000 1.455 32 H CA -0.527 55.607 56.048 0.143 0.000 1.402 32 H CB -0.088 29.735 29.762 0.102 0.000 1.626 32 H HN 0.599 nan 8.280 nan 0.000 0.520 33 K N 3.247 123.627 120.400 -0.033 0.000 2.090 33 K HA -0.241 4.086 4.320 0.013 0.000 0.218 33 K C -0.814 175.648 176.600 -0.231 0.000 1.055 33 K CA 2.336 58.556 56.287 -0.113 0.000 0.941 33 K CB -0.932 31.506 32.500 -0.104 0.000 0.722 33 K HN 0.496 nan 8.250 nan 0.000 0.458 34 P HA -0.185 nan 4.420 nan 0.000 0.202 34 P C 1.412 178.520 177.300 -0.321 0.000 1.149 34 P CA 2.144 64.968 63.100 -0.460 0.000 0.931 34 P CB -0.260 31.007 31.700 -0.721 0.000 0.762 35 T N -4.439 109.906 114.554 -0.349 0.000 3.072 35 T HA 0.161 4.519 4.350 0.013 0.000 0.266 35 T C 1.490 176.175 174.700 -0.025 0.000 1.127 35 T CA 0.697 62.748 62.100 -0.082 0.000 1.107 35 T CB -1.205 67.697 68.868 0.057 0.000 0.910 35 T HN 0.413 nan 8.240 nan 0.000 0.513 36 G N 1.174 109.957 108.800 -0.028 0.000 2.153 36 G HA2 -0.235 3.732 3.960 0.013 0.000 0.252 36 G HA3 -0.235 3.732 3.960 0.013 0.000 0.252 36 G C -0.111 174.828 174.900 0.064 0.000 0.994 36 G CA 0.035 45.147 45.100 0.020 0.000 0.698 36 G HN 0.574 nan 8.290 nan 0.000 0.521 37 E N -0.360 119.906 120.200 0.110 0.000 2.390 37 E HA 0.386 4.744 4.350 0.013 0.000 0.261 37 E C 0.831 177.493 176.600 0.103 0.000 1.076 37 E CA -0.092 56.358 56.400 0.084 0.000 0.905 37 E CB 0.822 30.543 29.700 0.036 0.000 0.984 37 E HN 0.421 nan 8.360 nan 0.000 0.427 38 I N 2.782 123.397 120.570 0.076 0.000 2.328 38 I HA 0.154 4.332 4.170 0.013 0.000 0.287 38 I C 0.351 176.524 176.117 0.093 0.000 1.012 38 I CA -0.748 60.599 61.300 0.078 0.000 1.195 38 I CB 1.031 39.067 38.000 0.061 0.000 1.350 38 I HN 0.166 nan 8.210 nan 0.000 0.464 39 V N 3.078 123.041 119.914 0.081 0.000 3.166 39 V HA 0.939 5.066 4.120 0.013 0.000 0.317 39 V C -0.050 176.065 176.094 0.035 0.000 1.136 39 V CA -0.795 61.572 62.300 0.111 0.000 1.035 39 V CB 1.829 33.715 31.823 0.106 0.000 1.110 39 V HN 0.704 nan 8.190 nan 0.000 0.450 40 A N 1.671 124.517 122.820 0.044 0.000 2.303 40 A HA 0.859 5.187 4.320 0.013 0.000 0.320 40 A C -0.638 176.941 177.584 -0.008 0.000 1.192 40 A CA -0.597 51.446 52.037 0.009 0.000 0.821 40 A CB 0.399 19.411 19.000 0.020 0.000 1.188 40 A HN 0.819 nan 8.150 nan 0.000 0.492 41 I N 2.527 123.093 120.570 -0.005 0.000 2.389 41 I HA 0.287 4.465 4.170 0.013 0.000 0.288 41 I C -0.083 176.158 176.117 0.206 0.000 0.999 41 I CA -0.374 60.963 61.300 0.063 0.000 1.129 41 I CB 1.949 39.958 38.000 0.015 0.000 1.288 41 I HN 0.595 nan 8.210 nan 0.000 0.444 42 K N 6.136 126.641 120.400 0.175 0.000 2.185 42 K HA 0.409 4.736 4.320 0.013 0.000 0.269 42 K C -0.546 176.115 176.600 0.101 0.000 0.987 42 K CA -0.797 55.579 56.287 0.148 0.000 0.865 42 K CB 2.023 34.561 32.500 0.064 0.000 1.090 42 K HN 0.415 nan 8.250 nan 0.000 0.450 43 K N 4.619 125.008 120.400 -0.018 0.000 2.274 43 K HA 0.397 4.725 4.320 0.013 0.000 0.262 43 K C -1.136 175.280 176.600 -0.306 0.000 0.961 43 K CA -0.478 55.585 56.287 -0.373 0.000 0.833 43 K CB 0.739 32.914 32.500 -0.541 0.000 1.102 43 K HN 0.552 nan 8.250 nan 0.000 0.436 44 I N 4.066 124.390 120.570 -0.410 0.000 2.468 44 I HA 0.162 4.339 4.170 0.013 0.000 0.285 44 I C -0.903 174.947 176.117 -0.445 0.000 1.039 44 I CA -0.657 60.449 61.300 -0.323 0.000 1.074 44 I CB 2.096 39.954 38.000 -0.237 0.000 1.228 44 I HN 0.588 nan 8.210 nan 0.000 0.436 45 E N 8.317 128.275 120.200 -0.403 0.000 2.042 45 E HA 0.237 4.594 4.350 0.013 0.000 0.260 45 E C -1.950 174.384 176.600 -0.444 0.000 0.975 45 E CA -1.284 54.861 56.400 -0.424 0.000 0.799 45 E CB 1.183 30.698 29.700 -0.308 0.000 1.131 45 E HN 0.390 nan 8.360 nan 0.000 0.423 46 P HA 0.124 nan 4.420 nan 0.000 0.291 46 P C 0.254 177.310 177.300 -0.407 0.000 1.341 46 P CA -0.081 62.719 63.100 -0.501 0.000 0.999 46 P CB 0.359 31.762 31.700 -0.495 0.000 1.501 47 F N 2.321 122.167 119.950 -0.172 0.000 2.604 47 F HA -0.038 4.497 4.527 0.012 0.000 0.298 47 F C 1.450 177.190 175.800 -0.099 0.000 1.131 47 F CA 0.927 58.840 58.000 -0.145 0.000 1.457 47 F CB -0.915 37.960 39.000 -0.208 0.000 1.095 47 F HN 0.031 nan 8.300 nan 0.000 0.574 48 D N -0.830 119.593 120.400 0.038 0.000 2.369 48 D HA 0.013 4.661 4.640 0.013 0.000 0.211 48 D C 0.166 176.470 176.300 0.007 0.000 1.077 48 D CA 0.170 54.178 54.000 0.014 0.000 0.842 48 D CB -0.412 40.373 40.800 -0.025 0.000 0.947 48 D HN 0.109 nan 8.370 nan 0.000 0.509 49 K N 0.990 121.397 120.400 0.013 0.000 2.606 49 K HA 0.254 4.581 4.320 0.013 0.000 0.196 49 K C -2.131 174.551 176.600 0.136 0.000 1.048 49 K CA -1.848 54.486 56.287 0.079 0.000 1.017 49 K CB 2.076 34.602 32.500 0.045 0.000 1.413 49 K HN -0.203 nan 8.250 nan 0.000 0.568 50 P HA -0.289 nan 4.420 nan 0.000 0.219 50 P C 1.197 178.515 177.300 0.029 0.000 1.161 50 P CA 0.969 64.105 63.100 0.059 0.000 0.909 50 P CB 0.259 31.984 31.700 0.042 0.000 0.793 51 L N -1.852 119.385 121.223 0.023 0.000 1.989 51 L HA -0.147 4.201 4.340 0.013 0.000 0.211 51 L C 2.283 179.054 176.870 -0.166 0.000 1.071 51 L CA 1.828 56.609 54.840 -0.098 0.000 0.749 51 L CB -1.643 40.299 42.059 -0.194 0.000 0.890 51 L HN -0.103 nan 8.230 nan 0.000 0.431 52 F N -0.731 119.177 119.950 -0.071 0.000 2.333 52 F HA -0.148 4.387 4.527 0.014 0.000 0.300 52 F C 2.337 178.069 175.800 -0.113 0.000 1.083 52 F CA 0.903 58.853 58.000 -0.084 0.000 1.395 52 F CB -1.037 37.907 39.000 -0.093 0.000 1.056 52 F HN 0.152 nan 8.300 nan 0.000 0.529 53 A N 0.330 123.177 122.820 0.046 0.000 1.855 53 A HA -0.114 4.213 4.320 0.013 0.000 0.215 53 A C 2.270 179.816 177.584 -0.063 0.000 1.191 53 A CA 1.256 53.285 52.037 -0.014 0.000 0.613 53 A CB -1.015 18.024 19.000 0.065 0.000 0.829 53 A HN 0.340 nan 8.150 nan 0.000 0.442 54 L N -1.178 119.969 121.223 -0.127 0.000 2.046 54 L HA -0.212 4.135 4.340 0.013 0.000 0.208 54 L C 2.941 179.693 176.870 -0.196 0.000 1.077 54 L CA 1.590 56.280 54.840 -0.250 0.000 0.747 54 L CB -0.478 41.399 42.059 -0.304 0.000 0.896 54 L HN 0.410 nan 8.230 nan 0.000 0.432 55 R N -0.831 119.578 120.500 -0.151 0.000 2.080 55 R HA -0.172 4.175 4.340 0.013 0.000 0.236 55 R C 2.281 178.543 176.300 -0.063 0.000 1.137 55 R CA 2.141 58.167 56.100 -0.123 0.000 0.943 55 R CB -0.579 29.628 30.300 -0.155 0.000 0.846 55 R HN 0.285 nan 8.270 nan 0.000 0.431 56 T N 1.548 116.079 114.554 -0.039 0.000 2.684 56 T HA -0.160 4.198 4.350 0.013 0.000 0.267 56 T C 1.662 176.367 174.700 0.008 0.000 1.036 56 T CA 1.376 63.468 62.100 -0.014 0.000 1.148 56 T CB -0.268 68.580 68.868 -0.033 0.000 0.863 56 T HN 0.089 nan 8.240 nan 0.000 0.436 57 L N 1.391 122.607 121.223 -0.011 0.000 1.989 57 L HA -0.099 4.249 4.340 0.013 0.000 0.211 57 L C 2.415 179.334 176.870 0.082 0.000 1.071 57 L CA 1.809 56.666 54.840 0.028 0.000 0.749 57 L CB -0.601 41.429 42.059 -0.048 0.000 0.890 57 L HN 0.116 nan 8.230 nan 0.000 0.431 58 R N -0.449 120.052 120.500 0.002 0.000 2.097 58 R HA -0.255 4.092 4.340 0.013 0.000 0.236 58 R C 2.236 178.670 176.300 0.223 0.000 1.135 58 R CA 1.778 57.895 56.100 0.029 0.000 0.934 58 R CB -0.691 29.490 30.300 -0.198 0.000 0.846 58 R HN 0.475 nan 8.270 nan 0.000 0.431 59 E N 1.173 121.460 120.200 0.145 0.000 2.086 59 E HA -0.211 4.146 4.350 0.013 0.000 0.200 59 E C 1.806 178.487 176.600 0.135 0.000 1.012 59 E CA 1.629 58.130 56.400 0.167 0.000 0.812 59 E CB -0.279 29.489 29.700 0.114 0.000 0.743 59 E HN 0.340 nan 8.360 nan 0.000 0.453 60 I N 0.113 120.752 120.570 0.116 0.000 2.226 60 I HA -0.282 3.896 4.170 0.013 0.000 0.245 60 I C 2.397 178.598 176.117 0.140 0.000 1.100 60 I CA 1.382 62.744 61.300 0.103 0.000 1.374 60 I CB -0.283 37.766 38.000 0.083 0.000 1.057 60 I HN 0.135 nan 8.210 nan 0.000 0.413 61 K N 0.721 121.238 120.400 0.196 0.000 2.026 61 K HA -0.128 4.199 4.320 0.013 0.000 0.208 61 K C 2.074 178.928 176.600 0.422 0.000 1.048 61 K CA 1.378 57.797 56.287 0.220 0.000 0.929 61 K CB -0.113 32.425 32.500 0.064 0.000 0.713 61 K HN 0.264 nan 8.250 nan 0.000 0.439 62 I N 1.261 122.064 120.570 0.387 0.000 2.133 62 I HA -0.295 3.882 4.170 0.013 0.000 0.238 62 I C 2.271 178.500 176.117 0.186 0.000 1.074 62 I CA 1.143 62.577 61.300 0.224 0.000 1.342 62 I CB -0.327 37.570 38.000 -0.172 0.000 1.053 62 I HN 0.120 nan 8.210 nan 0.000 0.404 63 L N 0.561 121.810 121.223 0.042 0.000 1.997 63 L HA -0.301 4.047 4.340 0.013 0.000 0.216 63 L C 2.572 179.521 176.870 0.132 0.000 1.074 63 L CA 1.845 56.723 54.840 0.064 0.000 0.763 63 L CB -0.853 41.229 42.059 0.040 0.000 0.890 63 L HN 0.270 nan 8.230 nan 0.000 0.434 64 K N -1.095 119.384 120.400 0.131 0.000 2.147 64 K HA -0.238 4.089 4.320 0.013 0.000 0.205 64 K C 2.009 178.680 176.600 0.119 0.000 1.049 64 K CA 1.576 57.930 56.287 0.112 0.000 0.936 64 K CB -0.232 32.328 32.500 0.100 0.000 0.722 64 K HN 0.430 nan 8.250 nan 0.000 0.446 65 H N -0.307 118.785 119.070 0.035 0.000 2.307 65 H HA 0.000 4.564 4.556 0.013 0.000 0.303 65 H C 0.206 175.375 175.328 -0.264 0.000 1.073 65 H CA 0.860 56.823 56.048 -0.142 0.000 1.338 65 H CB 0.021 29.608 29.762 -0.293 0.000 1.389 65 H HN -0.095 nan 8.280 nan 0.000 0.503 66 F N 1.071 121.076 119.950 0.092 0.000 2.485 66 F HA 0.197 4.730 4.527 0.011 0.000 0.327 66 F C 0.696 176.486 175.800 -0.017 0.000 1.203 66 F CA 0.204 58.214 58.000 0.017 0.000 1.295 66 F CB 0.631 39.662 39.000 0.051 0.000 1.191 66 F HN 0.112 nan 8.300 nan 0.000 0.588 67 K N 1.460 121.979 120.400 0.198 0.000 3.350 67 K HA 0.107 4.434 4.320 0.013 0.000 0.167 67 K C -1.200 175.507 176.600 0.179 0.000 1.058 67 K CA -0.297 56.063 56.287 0.122 0.000 0.783 67 K CB 0.579 33.099 32.500 0.033 0.000 0.872 67 K HN 0.617 nan 8.250 nan 0.000 0.561 68 H N 0.761 119.899 119.070 0.113 0.000 2.569 68 H HA 0.219 4.783 4.556 0.013 0.000 0.357 68 H C 0.239 175.593 175.328 0.043 0.000 1.153 68 H CA -0.156 55.941 56.048 0.081 0.000 1.193 68 H CB 1.787 31.609 29.762 0.100 0.000 1.602 68 H HN 0.145 nan 8.280 nan 0.000 0.523 69 E N 2.002 122.114 120.200 -0.147 0.000 2.265 69 E HA -0.122 4.235 4.350 0.013 0.000 0.196 69 E C 0.372 177.032 176.600 0.099 0.000 0.996 69 E CA 1.190 57.572 56.400 -0.030 0.000 0.832 69 E CB 0.123 29.759 29.700 -0.107 0.000 0.756 69 E HN 0.571 nan 8.360 nan 0.000 0.491 70 N N -0.277 118.625 118.700 0.337 0.000 2.275 70 N HA 0.254 5.002 4.740 0.013 0.000 0.236 70 N C -0.783 174.782 175.510 0.090 0.000 1.154 70 N CA -0.040 53.117 53.050 0.179 0.000 0.866 70 N CB 0.916 39.482 38.487 0.132 0.000 1.093 70 N HN -0.005 nan 8.380 nan 0.000 0.515 71 I N 1.124 121.767 120.570 0.122 0.000 2.533 71 I HA 0.295 4.473 4.170 0.013 0.000 0.290 71 I C -0.312 175.843 176.117 0.064 0.000 1.056 71 I CA -1.004 60.328 61.300 0.054 0.000 1.057 71 I CB 1.987 39.963 38.000 -0.040 0.000 1.240 71 I HN -0.122 nan 8.210 nan 0.000 0.423 72 I N 4.172 124.777 120.570 0.058 0.000 2.880 72 I HA -0.046 4.132 4.170 0.013 0.000 0.296 72 I C 0.690 176.791 176.117 -0.027 0.000 1.220 72 I CA 0.879 62.185 61.300 0.010 0.000 1.435 72 I CB 0.154 38.160 38.000 0.010 0.000 1.339 72 I HN 0.568 nan 8.210 nan 0.000 0.583 73 T N 7.454 121.935 114.554 -0.121 0.000 2.767 73 T HA 0.485 4.842 4.350 0.013 0.000 0.288 73 T C 0.378 174.853 174.700 -0.375 0.000 0.963 73 T CA -0.379 61.588 62.100 -0.222 0.000 1.019 73 T CB 0.892 69.566 68.868 -0.323 0.000 0.923 73 T HN 0.250 nan 8.240 nan 0.000 0.468 74 I N 3.811 124.240 120.570 -0.235 0.000 2.331 74 I HA 0.215 4.393 4.170 0.013 0.000 0.292 74 I C 0.400 176.397 176.117 -0.201 0.000 0.998 74 I CA -0.453 60.725 61.300 -0.204 0.000 1.267 74 I CB 1.143 39.112 38.000 -0.052 0.000 1.386 74 I HN 0.657 nan 8.210 nan 0.000 0.476 75 F N 3.824 123.791 119.950 0.028 0.000 2.270 75 F HA 0.058 4.593 4.527 0.013 0.000 0.295 75 F C 0.971 176.786 175.800 0.026 0.000 1.087 75 F CA 0.305 58.319 58.000 0.024 0.000 1.365 75 F CB -0.225 38.784 39.000 0.014 0.000 1.056 75 F HN 0.527 nan 8.300 nan 0.000 0.506 76 N N -1.541 117.278 118.700 0.199 0.000 4.107 76 N HA 0.257 5.005 4.740 0.013 0.000 0.213 76 N C -1.819 173.751 175.510 0.101 0.000 1.216 76 N CA -0.446 52.681 53.050 0.129 0.000 0.925 76 N CB 0.619 39.192 38.487 0.143 0.000 1.541 76 N HN -0.105 nan 8.380 nan 0.000 0.524 77 I N 1.293 121.895 120.570 0.054 0.000 2.493 77 I HA 0.354 4.531 4.170 0.013 0.000 0.298 77 I C 0.307 176.448 176.117 0.040 0.000 0.998 77 I CA -0.823 60.506 61.300 0.048 0.000 1.137 77 I CB 1.868 39.868 38.000 0.000 0.000 1.310 77 I HN 0.529 nan 8.210 nan 0.000 0.445 78 Q N 6.371 126.237 119.800 0.109 0.000 2.314 78 Q HA 0.239 4.587 4.340 0.013 0.000 0.258 78 Q C -0.622 175.378 176.000 0.000 0.000 0.954 78 Q CA -0.556 55.311 55.803 0.106 0.000 0.890 78 Q CB 0.842 29.708 28.738 0.213 0.000 1.210 78 Q HN 0.542 nan 8.270 nan 0.000 0.410 79 R N 4.511 124.958 120.500 -0.088 0.000 2.312 79 R HA 0.530 4.877 4.340 0.013 0.000 0.311 79 R C -2.373 173.895 176.300 -0.052 0.000 1.004 79 R CA -1.749 54.177 56.100 -0.290 0.000 0.902 79 R CB 0.638 30.651 30.300 -0.478 0.000 1.073 79 R HN 0.497 nan 8.270 nan 0.000 0.457 80 P HA 0.087 nan 4.420 nan 0.000 0.293 80 P C -0.715 176.744 177.300 0.265 0.000 1.298 80 P CA -0.144 63.067 63.100 0.184 0.000 0.757 80 P CB 0.696 32.531 31.700 0.224 0.000 1.262 81 D N -1.939 118.663 120.400 0.337 0.000 3.084 81 D HA 0.026 4.674 4.640 0.013 0.000 0.294 81 D C 0.406 176.952 176.300 0.409 0.000 1.165 81 D CA 0.264 54.454 54.000 0.317 0.000 1.008 81 D CB -0.889 40.038 40.800 0.211 0.000 1.266 81 D HN 0.371 nan 8.370 nan 0.000 0.449 82 S N -0.759 115.153 115.700 0.353 0.000 2.489 82 S HA 0.367 4.845 4.470 0.013 0.000 0.291 82 S C 0.182 174.943 174.600 0.269 0.000 1.151 82 S CA -0.964 57.397 58.200 0.269 0.000 1.082 82 S CB 1.199 64.498 63.200 0.166 0.000 1.019 82 S HN 0.215 nan 8.310 nan 0.000 0.492 83 F N 1.899 121.708 119.950 -0.236 0.000 2.661 83 F HA 0.156 4.690 4.527 0.012 0.000 0.298 83 F C 1.985 177.674 175.800 -0.186 0.000 1.137 83 F CA 0.891 58.497 58.000 -0.656 0.000 1.454 83 F CB 0.023 38.302 39.000 -1.201 0.000 1.103 83 F HN 0.723 nan 8.300 nan 0.000 0.577 84 E N 0.802 121.043 120.200 0.067 0.000 2.274 84 E HA -0.121 4.236 4.350 0.013 0.000 0.194 84 E C 0.694 177.305 176.600 0.019 0.000 0.996 84 E CA 1.166 57.594 56.400 0.047 0.000 0.840 84 E CB -0.242 29.497 29.700 0.065 0.000 0.772 84 E HN 0.439 nan 8.360 nan 0.000 0.491 85 N N -1.049 117.697 118.700 0.077 0.000 2.241 85 N HA 0.091 4.838 4.740 0.013 0.000 0.238 85 N C -1.112 174.500 175.510 0.171 0.000 1.244 85 N CA -0.292 52.813 53.050 0.092 0.000 0.880 85 N CB 0.271 38.821 38.487 0.105 0.000 1.179 85 N HN -0.011 nan 8.380 nan 0.000 0.513 86 F N 1.875 121.812 119.950 -0.021 0.000 2.502 86 F HA 0.196 4.730 4.527 0.012 0.000 0.361 86 F C 0.513 176.376 175.800 0.104 0.000 1.157 86 F CA 0.177 58.218 58.000 0.068 0.000 1.096 86 F CB 0.017 39.022 39.000 0.009 0.000 1.141 86 F HN 0.083 nan 8.300 nan 0.000 0.579 87 N N 4.199 122.889 118.700 -0.017 0.000 2.143 87 N HA 0.081 4.828 4.740 0.013 0.000 0.229 87 N C -0.924 174.450 175.510 -0.227 0.000 1.294 87 N CA 0.032 53.048 53.050 -0.056 0.000 0.883 87 N CB 0.722 39.195 38.487 -0.023 0.000 1.148 87 N HN 0.600 nan 8.380 nan 0.000 0.511 88 E N 0.067 120.096 120.200 -0.284 0.000 2.343 88 E HA 0.459 4.817 4.350 0.013 0.000 0.278 88 E C -1.278 175.109 176.600 -0.356 0.000 0.910 88 E CA -0.598 55.551 56.400 -0.419 0.000 0.757 88 E CB 3.087 32.527 29.700 -0.433 0.000 1.218 88 E HN -0.241 nan 8.360 nan 0.000 0.435 89 V N 2.805 122.441 119.914 -0.463 0.000 2.495 89 V HA 0.405 4.532 4.120 0.013 0.000 0.298 89 V C -1.384 174.507 176.094 -0.338 0.000 1.031 89 V CA -0.728 61.454 62.300 -0.196 0.000 0.871 89 V CB 0.824 32.556 31.823 -0.153 0.000 0.988 89 V HN 0.589 nan 8.190 nan 0.000 0.432 90 Y N 4.799 125.114 120.300 0.026 0.000 2.328 90 Y HA 0.658 5.216 4.550 0.013 0.000 0.336 90 Y C 0.029 175.944 175.900 0.024 0.000 0.960 90 Y CA -0.704 57.403 58.100 0.010 0.000 1.134 90 Y CB 1.757 40.240 38.460 0.038 0.000 1.166 90 Y HN 0.443 nan 8.280 nan 0.000 0.464 91 I N 5.419 126.082 120.570 0.156 0.000 2.418 91 I HA 0.382 4.559 4.170 0.013 0.000 0.287 91 I C -0.801 175.359 176.117 0.072 0.000 1.008 91 I CA -0.613 60.742 61.300 0.093 0.000 1.104 91 I CB 1.478 39.504 38.000 0.044 0.000 1.264 91 I HN 0.452 nan 8.210 nan 0.000 0.438 92 I N 7.161 127.772 120.570 0.067 0.000 2.291 92 I HA 0.218 4.395 4.170 0.013 0.000 0.290 92 I C 0.086 176.255 176.117 0.088 0.000 1.050 92 I CA -0.120 61.210 61.300 0.050 0.000 1.245 92 I CB 0.642 38.672 38.000 0.049 0.000 1.405 92 I HN 0.631 nan 8.210 nan 0.000 0.478 93 Q N 5.083 124.892 119.800 0.015 0.000 2.633 93 Q HA 0.519 4.866 4.340 0.013 0.000 0.292 93 Q C -0.862 175.046 176.000 -0.152 0.000 1.089 93 Q CA -1.185 54.504 55.803 -0.190 0.000 0.811 93 Q CB 1.117 29.762 28.738 -0.154 0.000 1.472 93 Q HN 0.548 nan 8.270 nan 0.000 0.464 94 E N 0.679 120.638 120.200 -0.402 0.000 2.413 94 E HA 0.184 4.541 4.350 0.013 0.000 0.263 94 E C -0.858 175.759 176.600 0.028 0.000 1.015 94 E CA -0.613 55.757 56.400 -0.052 0.000 0.916 94 E CB 0.594 30.231 29.700 -0.105 0.000 0.947 94 E HN 0.487 nan 8.360 nan 0.000 0.440 95 L N 3.555 124.837 121.223 0.099 0.000 2.349 95 L HA 0.265 4.612 4.340 0.013 0.000 0.275 95 L C -0.788 176.108 176.870 0.042 0.000 1.115 95 L CA 0.051 54.926 54.840 0.058 0.000 0.820 95 L CB 0.906 43.005 42.059 0.066 0.000 1.135 95 L HN 0.629 nan 8.230 nan 0.000 0.445 96 M N 4.402 124.014 119.600 0.021 0.000 2.259 96 M HA 0.288 4.775 4.480 0.013 0.000 0.304 96 M C 0.539 176.843 176.300 0.007 0.000 1.019 96 M CA -0.624 54.684 55.300 0.013 0.000 0.922 96 M CB 1.998 34.595 32.600 -0.005 0.000 1.600 96 M HN 0.663 nan 8.290 nan 0.000 0.433 97 Q N 0.830 120.636 119.800 0.010 0.000 1.975 97 Q HA -0.071 4.277 4.340 0.013 0.000 0.205 97 Q C 1.014 177.006 176.000 -0.012 0.000 0.990 97 Q CA 1.673 57.478 55.803 0.004 0.000 0.845 97 Q CB -0.280 28.463 28.738 0.008 0.000 0.913 97 Q HN 0.772 nan 8.270 nan 0.000 0.420 98 T N -0.084 114.455 114.554 -0.026 0.000 2.626 98 T HA 0.368 4.726 4.350 0.013 0.000 0.279 98 T C -1.846 172.813 174.700 -0.068 0.000 0.983 98 T CA -0.270 61.802 62.100 -0.047 0.000 1.059 98 T CB 1.705 70.538 68.868 -0.059 0.000 1.396 98 T HN 0.347 nan 8.240 nan 0.000 0.519 99 D N -0.103 120.243 120.400 -0.090 0.000 2.477 99 D HA 0.385 5.032 4.640 0.013 0.000 0.234 99 D C 0.731 176.935 176.300 -0.161 0.000 1.048 99 D CA -0.810 53.122 54.000 -0.113 0.000 0.959 99 D CB 0.665 41.420 40.800 -0.074 0.000 1.408 99 D HN 0.344 nan 8.370 nan 0.000 0.496 100 L N 0.402 121.498 121.223 -0.212 0.000 2.265 100 L HA -0.094 4.253 4.340 0.013 0.000 0.215 100 L C 1.931 178.730 176.870 -0.119 0.000 1.117 100 L CA 1.801 56.477 54.840 -0.273 0.000 0.782 100 L CB -0.864 40.996 42.059 -0.332 0.000 0.914 100 L HN 0.734 nan 8.230 nan 0.000 0.441 101 H N -0.778 118.198 119.070 -0.156 0.000 2.276 101 H HA -0.121 4.443 4.556 0.013 0.000 0.301 101 H C 2.155 177.439 175.328 -0.073 0.000 1.073 101 H CA 1.249 57.241 56.048 -0.093 0.000 1.311 101 H CB 0.212 29.937 29.762 -0.061 0.000 1.379 101 H HN 0.211 nan 8.280 nan 0.000 0.494 102 R N 0.359 120.708 120.500 -0.251 0.000 2.103 102 R HA -0.126 4.222 4.340 0.013 0.000 0.242 102 R C 2.472 178.664 176.300 -0.178 0.000 1.142 102 R CA 1.343 57.266 56.100 -0.294 0.000 0.960 102 R CB -0.649 29.542 30.300 -0.182 0.000 0.858 102 R HN 0.277 nan 8.270 nan 0.000 0.439 103 V N 1.637 121.464 119.914 -0.145 0.000 2.295 103 V HA -0.223 3.904 4.120 0.013 0.000 0.246 103 V C 2.428 178.477 176.094 -0.076 0.000 1.049 103 V CA 1.676 63.906 62.300 -0.118 0.000 1.024 103 V CB -0.414 31.302 31.823 -0.179 0.000 0.648 103 V HN 0.242 nan 8.190 nan 0.000 0.447 104 I N 0.054 120.585 120.570 -0.066 0.000 2.226 104 I HA -0.207 3.970 4.170 0.013 0.000 0.245 104 I C 2.369 178.486 176.117 -0.001 0.000 1.100 104 I CA 1.538 62.831 61.300 -0.012 0.000 1.374 104 I CB -0.390 37.621 38.000 0.017 0.000 1.057 104 I HN 0.244 nan 8.210 nan 0.000 0.413 105 S N -0.402 115.279 115.700 -0.032 0.000 2.547 105 S HA -0.109 4.369 4.470 0.013 0.000 0.235 105 S C 1.774 176.351 174.600 -0.038 0.000 0.980 105 S CA 1.612 59.788 58.200 -0.040 0.000 0.941 105 S CB -0.290 62.828 63.200 -0.137 0.000 0.763 105 S HN 0.691 nan 8.310 nan 0.000 0.532 106 T N -2.026 112.505 114.554 -0.038 0.000 2.969 106 T HA 0.222 4.579 4.350 0.013 0.000 0.258 106 T C 0.274 174.972 174.700 -0.003 0.000 0.962 106 T CA -0.395 61.691 62.100 -0.023 0.000 0.903 106 T CB 0.325 69.171 68.868 -0.037 0.000 1.177 106 T HN 0.088 nan 8.240 nan 0.000 0.511 107 Q N 0.549 120.352 119.800 0.006 0.000 2.399 107 Q HA 0.727 5.074 4.340 0.013 0.000 0.276 107 Q C -0.665 175.365 176.000 0.050 0.000 1.098 107 Q CA -0.836 54.984 55.803 0.028 0.000 0.827 107 Q CB 1.835 30.590 28.738 0.030 0.000 1.386 107 Q HN 0.509 nan 8.270 nan 0.000 0.443 108 M N 1.799 121.440 119.600 0.068 0.000 2.264 108 M HA 0.609 5.096 4.480 0.013 0.000 0.352 108 M C -0.812 175.566 176.300 0.130 0.000 1.173 108 M CA -0.456 54.897 55.300 0.088 0.000 1.075 108 M CB 0.343 32.990 32.600 0.078 0.000 1.621 108 M HN 0.561 nan 8.290 nan 0.000 0.457 109 L N 3.223 124.546 121.223 0.168 0.000 2.334 109 L HA 0.666 5.014 4.340 0.013 0.000 0.276 109 L C 0.925 177.942 176.870 0.245 0.000 1.014 109 L CA -1.163 53.830 54.840 0.255 0.000 0.815 109 L CB 1.978 44.218 42.059 0.302 0.000 1.268 109 L HN 1.018 nan 8.230 nan 0.000 0.428 110 S N -0.888 114.969 115.700 0.262 0.000 2.579 110 S HA -0.011 4.467 4.470 0.013 0.000 0.275 110 S C 0.633 175.307 174.600 0.123 0.000 1.345 110 S CA -0.529 57.741 58.200 0.116 0.000 1.031 110 S CB 1.254 64.434 63.200 -0.034 0.000 0.892 110 S HN 0.742 nan 8.310 nan 0.000 0.529 111 D N 0.836 121.308 120.400 0.120 0.000 2.228 111 D HA -0.147 4.500 4.640 0.013 0.000 0.203 111 D C 1.236 177.610 176.300 0.123 0.000 0.988 111 D CA 1.502 55.619 54.000 0.194 0.000 0.864 111 D CB -0.253 40.658 40.800 0.185 0.000 0.928 111 D HN 0.742 nan 8.370 nan 0.000 0.469 112 D N -1.370 119.026 120.400 -0.007 0.000 2.084 112 D HA -0.149 4.498 4.640 0.013 0.000 0.196 112 D C 1.914 178.185 176.300 -0.048 0.000 0.985 112 D CA 1.005 54.972 54.000 -0.056 0.000 0.826 112 D CB -0.013 40.677 40.800 -0.183 0.000 0.978 112 D HN 0.286 nan 8.370 nan 0.000 0.456 113 H N 0.080 119.144 119.070 -0.009 0.000 2.353 113 H HA -0.111 4.452 4.556 0.012 0.000 0.298 113 H C 2.356 177.613 175.328 -0.117 0.000 1.103 113 H CA 0.925 56.876 56.048 -0.163 0.000 1.293 113 H CB -0.469 29.252 29.762 -0.069 0.000 1.372 113 H HN 0.304 nan 8.280 nan 0.000 0.501 114 I N 0.685 121.387 120.570 0.220 0.000 2.179 114 I HA -0.293 3.885 4.170 0.013 0.000 0.242 114 I C 2.608 178.822 176.117 0.163 0.000 1.088 114 I CA 1.142 62.591 61.300 0.248 0.000 1.357 114 I CB -0.401 37.779 38.000 0.300 0.000 1.051 114 I HN 0.229 nan 8.210 nan 0.000 0.409 115 Q N -0.124 119.737 119.800 0.101 0.000 2.045 115 Q HA -0.292 4.056 4.340 0.013 0.000 0.206 115 Q C 2.260 178.220 176.000 -0.066 0.000 0.991 115 Q CA 2.316 58.094 55.803 -0.042 0.000 0.851 115 Q CB -0.349 28.355 28.738 -0.056 0.000 0.911 115 Q HN 0.469 nan 8.270 nan 0.000 0.418 116 Y N -0.173 119.887 120.300 -0.400 0.000 2.145 116 Y HA -0.236 4.322 4.550 0.013 0.000 0.286 116 Y C 1.742 177.465 175.900 -0.295 0.000 1.145 116 Y CA 1.330 59.005 58.100 -0.709 0.000 1.148 116 Y CB -0.256 37.743 38.460 -0.768 0.000 0.981 116 Y HN 0.067 nan 8.280 nan 0.000 0.507 117 F N -1.003 118.882 119.950 -0.108 0.000 2.186 117 F HA -0.149 4.385 4.527 0.012 0.000 0.299 117 F C 2.301 177.994 175.800 -0.179 0.000 1.090 117 F CA 0.956 58.851 58.000 -0.175 0.000 1.307 117 F CB -1.099 37.854 39.000 -0.078 0.000 1.019 117 F HN 0.074 nan 8.300 nan 0.000 0.489 118 I N -1.195 119.423 120.570 0.080 0.000 2.439 118 I HA -0.244 3.934 4.170 0.013 0.000 0.251 118 I C 2.289 178.384 176.117 -0.036 0.000 1.139 118 I CA 0.917 62.219 61.300 0.003 0.000 1.438 118 I CB -0.743 37.274 38.000 0.028 0.000 1.085 118 I HN 0.155 nan 8.210 nan 0.000 0.427 119 Y N 1.198 121.415 120.300 -0.137 0.000 2.097 119 Y HA -0.323 4.234 4.550 0.012 0.000 0.282 119 Y C 2.530 178.334 175.900 -0.161 0.000 1.152 119 Y CA 2.165 60.179 58.100 -0.143 0.000 1.136 119 Y CB -0.639 37.688 38.460 -0.221 0.000 0.975 119 Y HN 0.252 nan 8.280 nan 0.000 0.498 120 Q N -0.910 118.648 119.800 -0.404 0.000 2.096 120 Q HA -0.184 4.164 4.340 0.013 0.000 0.204 120 Q C 2.125 177.943 176.000 -0.303 0.000 0.982 120 Q CA 2.322 57.881 55.803 -0.407 0.000 0.850 120 Q CB -0.248 28.287 28.738 -0.339 0.000 0.901 120 Q HN 0.477 nan 8.270 nan 0.000 0.422 121 T N 1.087 115.500 114.554 -0.235 0.000 2.788 121 T HA -0.096 4.261 4.350 0.013 0.000 0.268 121 T C 1.779 176.332 174.700 -0.246 0.000 1.044 121 T CA 0.827 62.794 62.100 -0.221 0.000 1.139 121 T CB -0.090 68.662 68.868 -0.193 0.000 0.867 121 T HN 0.176 nan 8.240 nan 0.000 0.454 122 L N 0.251 121.322 121.223 -0.254 0.000 2.109 122 L HA 0.044 4.391 4.340 0.013 0.000 0.207 122 L C 2.813 179.521 176.870 -0.269 0.000 1.086 122 L CA 0.979 55.678 54.840 -0.234 0.000 0.760 122 L CB -0.410 41.547 42.059 -0.171 0.000 0.910 122 L HN 0.120 nan 8.230 nan 0.000 0.437 123 R N 0.372 120.652 120.500 -0.368 0.000 2.096 123 R HA -0.230 4.117 4.340 0.013 0.000 0.240 123 R C 2.329 178.519 176.300 -0.182 0.000 1.139 123 R CA 1.750 57.687 56.100 -0.273 0.000 0.952 123 R CB -0.294 29.799 30.300 -0.345 0.000 0.854 123 R HN 0.358 nan 8.270 nan 0.000 0.436 124 A N -0.026 122.647 122.820 -0.246 0.000 1.877 124 A HA -0.111 4.216 4.320 0.013 0.000 0.216 124 A C 2.287 179.641 177.584 -0.383 0.000 1.186 124 A CA 1.619 53.412 52.037 -0.407 0.000 0.620 124 A CB -0.621 18.194 19.000 -0.308 0.000 0.822 124 A HN 0.244 nan 8.150 nan 0.000 0.443 125 V N 0.383 120.089 119.914 -0.346 0.000 2.392 125 V HA -0.295 3.832 4.120 0.013 0.000 0.249 125 V C 2.549 178.356 176.094 -0.479 0.000 1.059 125 V CA 2.430 64.451 62.300 -0.465 0.000 1.051 125 V CB -0.642 30.908 31.823 -0.456 0.000 0.658 125 V HN 0.697 nan 8.190 nan 0.000 0.455 126 K N -0.242 119.993 120.400 -0.276 0.000 2.009 126 K HA -0.199 4.129 4.320 0.013 0.000 0.210 126 K C 2.201 178.760 176.600 -0.068 0.000 1.049 126 K CA 1.974 58.184 56.287 -0.128 0.000 0.929 126 K CB -0.391 32.081 32.500 -0.047 0.000 0.714 126 K HN 0.312 nan 8.250 nan 0.000 0.440 127 V N 1.437 121.288 119.914 -0.105 0.000 2.515 127 V HA -0.187 3.941 4.120 0.013 0.000 0.250 127 V C 2.080 178.187 176.094 0.022 0.000 1.058 127 V CA 1.397 63.685 62.300 -0.021 0.000 1.064 127 V CB -0.164 31.587 31.823 -0.119 0.000 0.675 127 V HN 0.335 nan 8.190 nan 0.000 0.461 128 L N -0.752 120.390 121.223 -0.135 0.000 2.027 128 L HA -0.167 4.181 4.340 0.013 0.000 0.206 128 L C 2.476 179.444 176.870 0.163 0.000 1.074 128 L CA 2.200 57.010 54.840 -0.049 0.000 0.745 128 L CB -0.808 41.189 42.059 -0.103 0.000 0.898 128 L HN 0.445 nan 8.230 nan 0.000 0.433 129 H N -1.016 118.066 119.070 0.020 0.000 2.357 129 H HA -0.094 4.472 4.556 0.015 0.000 0.301 129 H C 2.275 177.623 175.328 0.033 0.000 1.082 129 H CA 0.553 56.619 56.048 0.030 0.000 1.342 129 H CB -0.126 29.649 29.762 0.023 0.000 1.389 129 H HN 0.402 nan 8.280 nan 0.000 0.511 130 G N -0.062 108.841 108.800 0.172 0.000 2.462 130 G HA2 -0.234 3.733 3.960 0.013 0.000 0.220 130 G HA3 -0.234 3.733 3.960 0.013 0.000 0.220 130 G C 1.534 176.491 174.900 0.095 0.000 1.121 130 G CA 1.016 46.185 45.100 0.114 0.000 0.758 130 G HN 0.272 nan 8.290 nan 0.000 0.559 131 S N 0.499 116.272 115.700 0.122 0.000 2.575 131 S HA 0.110 4.587 4.470 0.013 0.000 0.215 131 S C 1.030 175.626 174.600 -0.006 0.000 0.966 131 S CA 0.043 58.286 58.200 0.072 0.000 0.911 131 S CB 0.047 63.360 63.200 0.187 0.000 0.780 131 S HN 0.506 nan 8.310 nan 0.000 0.514 132 N N 0.100 118.820 118.700 0.033 0.000 2.925 132 N HA -0.123 4.625 4.740 0.013 0.000 0.244 132 N C -0.673 174.838 175.510 0.003 0.000 1.000 132 N CA 0.485 53.532 53.050 -0.005 0.000 0.895 132 N CB -1.598 36.853 38.487 -0.061 0.000 1.119 132 N HN 0.256 nan 8.380 nan 0.000 0.569 133 V N 2.288 122.244 119.914 0.071 0.000 2.427 133 V HA 0.534 4.662 4.120 0.013 0.000 0.286 133 V C 0.880 177.114 176.094 0.235 0.000 1.034 133 V CA -0.812 61.559 62.300 0.117 0.000 0.893 133 V CB 1.640 33.541 31.823 0.130 0.000 0.982 133 V HN 0.205 nan 8.190 nan 0.000 0.452 134 I N 0.938 121.641 120.570 0.222 0.000 2.389 134 I HA 0.482 4.659 4.170 0.013 0.000 0.288 134 I C 1.188 177.470 176.117 0.275 0.000 0.999 134 I CA -0.579 60.873 61.300 0.252 0.000 1.129 134 I CB 1.354 39.433 38.000 0.131 0.000 1.288 134 I HN 0.619 nan 8.210 nan 0.000 0.444 135 H N 7.226 126.399 119.070 0.172 0.000 2.321 135 H HA -0.073 4.490 4.556 0.012 0.000 0.300 135 H C 0.825 176.159 175.328 0.011 0.000 1.087 135 H CA 2.427 58.493 56.048 0.030 0.000 1.319 135 H CB 0.358 30.022 29.762 -0.163 0.000 1.379 135 H HN 0.815 nan 8.280 nan 0.000 0.501 136 R N -0.567 120.058 120.500 0.208 0.000 3.954 136 R HA -0.195 4.152 4.340 0.013 0.000 0.422 136 R C -0.527 175.848 176.300 0.126 0.000 1.091 136 R CA 1.123 57.296 56.100 0.121 0.000 1.168 136 R CB -1.635 28.707 30.300 0.069 0.000 1.752 136 R HN 0.381 nan 8.270 nan 0.000 0.547 137 D N -0.001 120.596 120.400 0.329 0.000 3.404 137 D HA 0.219 4.867 4.640 0.013 0.000 0.329 137 D C -0.647 175.718 176.300 0.109 0.000 1.421 137 D CA -0.200 53.914 54.000 0.190 0.000 0.742 137 D CB 0.368 41.204 40.800 0.061 0.000 1.290 137 D HN 0.083 nan 8.370 nan 0.000 0.600 138 L N 1.795 122.952 121.223 -0.110 0.000 2.410 138 L HA 0.334 4.682 4.340 0.013 0.000 0.273 138 L C 0.482 177.115 176.870 -0.395 0.000 1.152 138 L CA 0.466 55.046 54.840 -0.434 0.000 0.855 138 L CB 0.503 42.322 42.059 -0.401 0.000 1.129 138 L HN 0.133 nan 8.230 nan 0.000 0.463 139 K N 2.013 122.101 120.400 -0.521 0.000 2.575 139 K HA 0.428 4.756 4.320 0.013 0.000 0.279 139 K C -2.733 173.536 176.600 -0.552 0.000 0.969 139 K CA -1.675 54.112 56.287 -0.834 0.000 0.868 139 K CB 1.334 33.358 32.500 -0.793 0.000 1.457 139 K HN -0.074 nan 8.250 nan 0.000 0.426 140 P HA -0.271 nan 4.420 nan 0.000 0.217 140 P C 1.080 178.264 177.300 -0.194 0.000 1.151 140 P CA 1.940 64.876 63.100 -0.273 0.000 0.849 140 P CB 0.048 31.654 31.700 -0.158 0.000 0.787 141 S N -2.227 113.369 115.700 -0.174 0.000 2.603 141 S HA 0.000 4.478 4.470 0.013 0.000 0.229 141 S C 1.490 176.012 174.600 -0.130 0.000 0.972 141 S CA 0.462 58.606 58.200 -0.092 0.000 0.935 141 S CB -0.980 62.197 63.200 -0.039 0.000 0.769 141 S HN 0.145 nan 8.310 nan 0.000 0.536 142 N N 1.140 119.722 118.700 -0.196 0.000 2.356 142 N HA 0.209 4.956 4.740 0.013 0.000 0.178 142 N C -0.144 175.244 175.510 -0.204 0.000 1.075 142 N CA 0.220 53.151 53.050 -0.198 0.000 0.889 142 N CB 0.131 38.453 38.487 -0.274 0.000 0.999 142 N HN 0.447 nan 8.380 nan 0.000 0.464 143 L N 2.654 123.746 121.223 -0.218 0.000 2.282 143 L HA 0.332 4.680 4.340 0.013 0.000 0.287 143 L C 0.028 176.794 176.870 -0.172 0.000 1.075 143 L CA -0.225 54.490 54.840 -0.208 0.000 0.839 143 L CB 0.414 42.325 42.059 -0.247 0.000 1.219 143 L HN -0.165 nan 8.230 nan 0.000 0.434 144 L N 4.412 125.559 121.223 -0.127 0.000 2.399 144 L HA 0.555 4.903 4.340 0.013 0.000 0.266 144 L C -0.116 176.701 176.870 -0.088 0.000 1.114 144 L CA -0.411 54.371 54.840 -0.097 0.000 0.804 144 L CB 1.321 43.343 42.059 -0.062 0.000 1.146 144 L HN 0.471 nan 8.230 nan 0.000 0.451 145 I N 1.215 121.740 120.570 -0.075 0.000 2.730 145 I HA 0.352 4.529 4.170 0.013 0.000 0.298 145 I C -0.479 175.645 176.117 0.012 0.000 1.089 145 I CA -0.694 60.587 61.300 -0.032 0.000 1.041 145 I CB 2.302 40.243 38.000 -0.097 0.000 1.235 145 I HN 0.545 nan 8.210 nan 0.000 0.423 146 N N 1.421 120.156 118.700 0.059 0.000 2.477 146 N HA 0.247 4.995 4.740 0.013 0.000 0.284 146 N C 0.759 176.315 175.510 0.076 0.000 1.182 146 N CA -0.260 52.827 53.050 0.062 0.000 0.949 146 N CB 1.861 40.393 38.487 0.074 0.000 1.204 146 N HN 0.534 nan 8.380 nan 0.000 0.526 147 S N 0.321 116.057 115.700 0.059 0.000 2.419 147 S HA -0.151 4.327 4.470 0.013 0.000 0.235 147 S C 1.176 175.817 174.600 0.069 0.000 1.019 147 S CA 1.301 59.534 58.200 0.055 0.000 0.982 147 S CB -0.291 62.934 63.200 0.042 0.000 0.789 147 S HN 0.677 nan 8.310 nan 0.000 0.490 148 N N -0.188 118.563 118.700 0.084 0.000 2.270 148 N HA 0.061 4.809 4.740 0.013 0.000 0.198 148 N C 0.165 175.756 175.510 0.136 0.000 1.117 148 N CA 0.591 53.694 53.050 0.089 0.000 0.845 148 N CB -0.751 37.784 38.487 0.079 0.000 0.980 148 N HN 0.359 nan 8.380 nan 0.000 0.486 149 C N 0.432 119.844 119.300 0.186 0.000 4.677 149 C HA -0.116 4.351 4.460 0.013 0.000 0.268 149 C C -0.917 174.285 174.990 0.353 0.000 1.144 149 C CA -0.440 58.768 59.018 0.317 0.000 2.064 149 C CB -2.381 25.525 27.740 0.278 0.000 1.491 149 C HN 0.434 nan 8.230 nan 0.000 0.685 150 D N 0.980 121.513 120.400 0.222 0.000 2.277 150 D HA 0.518 5.166 4.640 0.013 0.000 0.249 150 D C 0.005 176.368 176.300 0.106 0.000 1.134 150 D CA 0.139 54.226 54.000 0.145 0.000 0.863 150 D CB 1.023 41.886 40.800 0.105 0.000 1.143 150 D HN 0.579 nan 8.370 nan 0.000 0.458 151 L N 2.229 123.481 121.223 0.049 0.000 2.325 151 L HA 0.426 4.773 4.340 0.013 0.000 0.279 151 L C -0.524 176.327 176.870 -0.031 0.000 1.054 151 L CA -0.406 54.435 54.840 0.000 0.000 0.804 151 L CB 0.637 42.691 42.059 -0.007 0.000 1.200 151 L HN 0.143 nan 8.230 nan 0.000 0.436 152 K N 4.216 124.587 120.400 -0.048 0.000 2.535 152 K HA 0.403 4.731 4.320 0.013 0.000 0.250 152 K C -1.411 175.151 176.600 -0.063 0.000 0.948 152 K CA -0.783 55.484 56.287 -0.034 0.000 0.796 152 K CB 2.460 34.959 32.500 -0.003 0.000 1.216 152 K HN 0.338 nan 8.250 nan 0.000 0.432 153 V N 2.709 122.582 119.914 -0.067 0.000 2.686 153 V HA 0.266 4.394 4.120 0.013 0.000 0.295 153 V C 0.523 176.628 176.094 0.019 0.000 1.055 153 V CA -0.324 61.911 62.300 -0.109 0.000 1.050 153 V CB 0.650 32.370 31.823 -0.171 0.000 0.984 153 V HN 1.064 nan 8.190 nan 0.000 0.482 154 C N 2.107 121.369 119.300 -0.064 0.000 3.316 154 C HA 0.788 5.256 4.460 0.013 0.000 0.360 154 C C -0.376 174.552 174.990 -0.102 0.000 1.560 154 C CA -0.527 58.531 59.018 0.067 0.000 1.229 154 C CB 1.347 29.115 27.740 0.048 0.000 1.823 154 C HN 0.919 nan 8.230 nan 0.000 0.440 155 D N -0.406 119.997 120.400 0.006 0.000 3.241 155 D HA -0.153 4.495 4.640 0.013 0.000 0.248 155 D C -0.607 175.507 176.300 -0.310 0.000 1.093 155 D CA 0.473 54.421 54.000 -0.087 0.000 0.940 155 D CB -1.483 39.254 40.800 -0.105 0.000 0.980 155 D HN 0.616 nan 8.370 nan 0.000 0.421 156 F N -0.128 119.729 119.950 -0.154 0.000 2.798 156 F HA 0.382 4.915 4.527 0.011 0.000 0.291 156 F C 2.234 177.918 175.800 -0.193 0.000 1.174 156 F CA 0.048 57.890 58.000 -0.263 0.000 1.392 156 F CB 0.559 39.519 39.000 -0.067 0.000 0.966 156 F HN 0.326 nan 8.300 nan 0.000 0.509 157 G N -0.276 108.468 108.800 -0.094 0.000 2.509 157 G HA2 -0.147 3.821 3.960 0.013 0.000 0.218 157 G HA3 -0.147 3.821 3.960 0.013 0.000 0.218 157 G C 1.219 176.051 174.900 -0.113 0.000 1.124 157 G CA 0.688 45.730 45.100 -0.096 0.000 0.776 157 G HN 0.286 nan 8.290 nan 0.000 0.547 158 L N 0.294 121.434 121.223 -0.137 0.000 2.906 158 L HA 0.525 4.873 4.340 0.013 0.000 0.255 158 L C 1.543 178.402 176.870 -0.018 0.000 1.166 158 L CA -0.817 53.975 54.840 -0.081 0.000 0.977 158 L CB 0.147 42.159 42.059 -0.078 0.000 1.313 158 L HN 0.166 nan 8.230 nan 0.000 0.549 159 A N 0.222 123.045 122.820 0.006 0.000 2.429 159 A HA 0.530 4.858 4.320 0.013 0.000 0.242 159 A C 0.365 178.096 177.584 0.246 0.000 1.088 159 A CA 0.200 52.340 52.037 0.172 0.000 0.784 159 A CB 0.302 19.533 19.000 0.385 0.000 1.038 159 A HN 0.208 nan 8.150 nan 0.000 0.501 160 R N -0.308 120.376 120.500 0.306 0.000 2.739 160 R HA 0.451 4.799 4.340 0.013 0.000 0.271 160 R C -1.555 174.880 176.300 0.226 0.000 1.010 160 R CA -0.765 55.503 56.100 0.281 0.000 0.897 160 R CB 1.393 31.793 30.300 0.167 0.000 1.236 160 R HN 0.596 nan 8.270 nan 0.000 0.466 161 I N 4.220 124.879 120.570 0.149 0.000 2.330 161 I HA 0.377 4.554 4.170 0.013 0.000 0.289 161 I C 0.809 176.938 176.117 0.020 0.000 1.001 161 I CA -0.608 60.702 61.300 0.016 0.000 1.193 161 I CB 0.861 38.814 38.000 -0.078 0.000 1.345 161 I HN 0.477 nan 8.210 nan 0.000 0.461 162 I N 3.109 123.684 120.570 0.008 0.000 2.713 162 I HA 0.454 4.632 4.170 0.013 0.000 0.300 162 I C 0.491 176.599 176.117 -0.015 0.000 1.009 162 I CA -0.549 60.754 61.300 0.005 0.000 1.305 162 I CB 0.627 38.633 38.000 0.010 0.000 1.430 162 I HN 0.493 nan 8.210 nan 0.000 0.546 181 E N -0.744 119.117 120.200 -0.564 0.000 2.390 181 E HA 0.712 5.070 4.350 0.013 0.000 0.280 181 E C -2.317 173.850 176.600 -0.722 0.000 0.992 181 E CA -0.694 55.378 56.400 -0.547 0.000 0.790 181 E CB 2.457 32.018 29.700 -0.233 0.000 1.248 181 E HN 0.580 nan 8.360 nan 0.000 0.447 182 F N 1.579 121.497 119.950 -0.054 0.000 2.546 182 F HA 0.674 5.209 4.527 0.014 0.000 0.320 182 F C -0.338 175.421 175.800 -0.069 0.000 1.076 182 F CA -0.846 57.117 58.000 -0.061 0.000 0.928 182 F CB 2.189 41.142 39.000 -0.078 0.000 1.189 182 F HN 0.351 nan 8.300 nan 0.000 0.465 183 V N -0.778 119.214 119.914 0.130 0.000 3.147 183 V HA 0.799 4.927 4.120 0.013 0.000 0.306 183 V C -0.026 176.076 176.094 0.014 0.000 1.209 183 V CA -0.747 61.577 62.300 0.040 0.000 1.023 183 V CB 1.241 33.071 31.823 0.011 0.000 1.059 183 V HN 0.914 nan 8.190 nan 0.000 0.435 184 A N 1.151 123.951 122.820 -0.033 0.000 2.066 184 A HA 0.464 4.792 4.320 0.013 0.000 0.218 184 A C 1.112 178.605 177.584 -0.152 0.000 1.157 184 A CA 1.642 53.631 52.037 -0.079 0.000 0.670 184 A CB -0.226 18.719 19.000 -0.091 0.000 0.804 184 A HN 1.616 nan 8.150 nan 0.000 0.453 185 T N -2.160 112.308 114.554 -0.144 0.000 2.843 185 T HA 0.356 4.713 4.350 0.013 0.000 0.337 185 T C -0.681 173.974 174.700 -0.075 0.000 1.754 185 T CA -0.334 61.622 62.100 -0.240 0.000 1.052 185 T CB 0.721 69.180 68.868 -0.681 0.000 1.588 185 T HN 0.395 nan 8.240 nan 0.000 0.493 186 R N 1.275 121.777 120.500 0.003 0.000 2.515 186 R HA 0.222 4.570 4.340 0.013 0.000 0.294 186 R C 0.552 176.997 176.300 0.242 0.000 1.021 186 R CA -0.480 55.679 56.100 0.098 0.000 1.081 186 R CB -0.097 30.227 30.300 0.039 0.000 1.263 186 R HN 0.428 nan 8.270 nan 0.000 0.557 187 W N 0.143 121.453 121.300 0.017 0.000 2.421 187 W HA -0.046 4.621 4.660 0.011 0.000 0.270 187 W C 0.349 176.682 176.519 -0.311 0.000 1.233 187 W CA 0.486 57.732 57.345 -0.165 0.000 1.226 187 W CB -0.322 28.960 29.460 -0.297 0.000 1.121 187 W HN 0.254 nan 8.180 nan 0.000 0.579 188 Y N -1.197 119.296 120.300 0.322 0.000 2.682 188 Y HA 0.316 4.873 4.550 0.012 0.000 0.251 188 Y C 1.083 177.195 175.900 0.354 0.000 1.172 188 Y CA -0.814 57.480 58.100 0.322 0.000 1.186 188 Y CB -0.072 38.492 38.460 0.173 0.000 1.216 188 Y HN -0.503 nan 8.280 nan 0.000 0.540 189 R N 1.772 122.449 120.500 0.296 0.000 2.441 189 R HA 0.518 4.866 4.340 0.013 0.000 0.284 189 R C 0.161 176.280 176.300 -0.303 0.000 1.070 189 R CA -0.341 55.788 56.100 0.050 0.000 1.047 189 R CB 0.821 31.099 30.300 -0.036 0.000 1.016 189 R HN 0.258 nan 8.270 nan 0.000 0.477 190 A N 5.561 128.009 122.820 -0.619 0.000 2.425 190 A HA 0.271 4.598 4.320 0.013 0.000 0.249 190 A C -1.212 175.792 177.584 -0.967 0.000 1.084 190 A CA -1.136 50.070 52.037 -1.385 0.000 0.781 190 A CB 0.177 18.667 19.000 -0.851 0.000 1.019 190 A HN 0.489 nan 8.150 nan 0.000 0.490 191 P HA -0.251 nan 4.420 nan 0.000 0.215 191 P C 1.084 178.129 177.300 -0.424 0.000 1.153 191 P CA 1.720 64.442 63.100 -0.630 0.000 0.853 191 P CB 0.065 31.496 31.700 -0.448 0.000 0.788 192 E N 0.534 120.386 120.200 -0.580 0.000 2.204 192 E HA -0.088 4.269 4.350 0.013 0.000 0.195 192 E C 1.845 178.275 176.600 -0.283 0.000 0.990 192 E CA 1.090 57.238 56.400 -0.419 0.000 0.821 192 E CB -1.255 28.154 29.700 -0.486 0.000 0.750 192 E HN 0.124 nan 8.360 nan 0.000 0.477 193 V N 1.118 120.833 119.914 -0.331 0.000 2.719 193 V HA -0.126 4.001 4.120 0.013 0.000 0.252 193 V C 2.457 178.431 176.094 -0.201 0.000 1.065 193 V CA 1.595 63.739 62.300 -0.260 0.000 1.086 193 V CB -0.453 31.207 31.823 -0.272 0.000 0.700 193 V HN 0.207 nan 8.190 nan 0.000 0.467 194 M N -0.863 118.607 119.600 -0.217 0.000 2.334 194 M HA 0.049 4.536 4.480 0.013 0.000 0.266 194 M C 1.897 178.187 176.300 -0.017 0.000 1.082 194 M CA 1.555 56.777 55.300 -0.130 0.000 1.141 194 M CB -0.142 32.257 32.600 -0.335 0.000 1.380 194 M HN 0.217 nan 8.290 nan 0.000 0.440 195 L N -0.417 120.769 121.223 -0.060 0.000 2.418 195 L HA 0.042 4.389 4.340 0.013 0.000 0.218 195 L C 1.546 178.419 176.870 0.004 0.000 1.125 195 L CA 0.473 55.320 54.840 0.012 0.000 0.835 195 L CB -0.506 41.606 42.059 0.089 0.000 0.953 195 L HN 0.407 nan 8.230 nan 0.000 0.454 196 T N -5.210 109.322 114.554 -0.036 0.000 2.550 196 T HA 0.190 4.547 4.350 0.013 0.000 0.256 196 T C 0.816 175.481 174.700 -0.058 0.000 0.866 196 T CA 0.265 62.346 62.100 -0.033 0.000 1.163 196 T CB 1.069 69.924 68.868 -0.023 0.000 1.460 196 T HN -0.057 nan 8.240 nan 0.000 0.498 197 S N -0.250 115.422 115.700 -0.047 0.000 2.523 197 S HA 0.456 4.934 4.470 0.013 0.000 0.217 197 S C 1.306 175.864 174.600 -0.071 0.000 0.996 197 S CA 0.124 58.296 58.200 -0.047 0.000 0.921 197 S CB -0.360 62.839 63.200 -0.003 0.000 0.829 197 S HN 1.125 nan 8.310 nan 0.000 0.495 198 A N 2.045 124.816 122.820 -0.082 0.000 3.051 198 A HA 0.321 4.648 4.320 0.013 0.000 0.275 198 A C 0.813 178.281 177.584 -0.194 0.000 1.900 198 A CA -0.319 51.662 52.037 -0.092 0.000 1.496 198 A CB -0.576 18.372 19.000 -0.086 0.000 1.013 198 A HN 0.511 nan 8.150 nan 0.000 0.611 199 K N 0.310 120.505 120.400 -0.343 0.000 2.373 199 K HA 0.171 4.498 4.320 0.013 0.000 0.202 199 K C -1.105 174.990 176.600 -0.841 0.000 1.025 199 K CA 0.332 56.251 56.287 -0.613 0.000 1.115 199 K CB 0.430 32.468 32.500 -0.770 0.000 0.858 199 K HN 0.695 nan 8.250 nan 0.000 0.525 200 Y N 0.603 120.882 120.300 -0.036 0.000 2.501 200 Y HA 0.165 4.721 4.550 0.009 0.000 0.331 200 Y C -0.136 175.739 175.900 -0.042 0.000 0.950 200 Y CA -1.127 56.958 58.100 -0.026 0.000 1.120 200 Y CB 0.546 39.000 38.460 -0.010 0.000 1.154 200 Y HN -0.095 nan 8.280 nan 0.000 0.630 201 S N -1.359 114.347 115.700 0.010 0.000 2.607 201 S HA 0.572 5.050 4.470 0.013 0.000 0.303 201 S C 0.849 175.395 174.600 -0.090 0.000 1.086 201 S CA -0.986 57.193 58.200 -0.034 0.000 0.995 201 S CB 2.327 65.495 63.200 -0.053 0.000 1.084 201 S HN 0.496 nan 8.310 nan 0.000 0.507 202 R N 0.707 121.094 120.500 -0.189 0.000 2.092 202 R HA -0.006 4.342 4.340 0.013 0.000 0.231 202 R C 2.540 178.778 176.300 -0.104 0.000 1.119 202 R CA 1.295 57.130 56.100 -0.441 0.000 0.970 202 R CB -0.931 29.029 30.300 -0.567 0.000 0.864 202 R HN 0.838 nan 8.270 nan 0.000 0.440 203 A N 2.316 125.115 122.820 -0.034 0.000 1.903 203 A HA -0.290 4.037 4.320 0.013 0.000 0.219 203 A C 2.284 179.923 177.584 0.093 0.000 1.191 203 A CA 2.194 54.256 52.037 0.042 0.000 0.638 203 A CB -0.773 18.232 19.000 0.008 0.000 0.823 203 A HN 0.501 nan 8.150 nan 0.000 0.451 204 M N -1.412 118.213 119.600 0.041 0.000 2.195 204 M HA -0.193 4.294 4.480 0.013 0.000 0.260 204 M C 1.033 177.437 176.300 0.173 0.000 1.066 204 M CA 2.450 57.789 55.300 0.066 0.000 1.089 204 M CB -0.812 31.772 32.600 -0.027 0.000 1.377 204 M HN 0.174 nan 8.290 nan 0.000 0.411 205 D N 0.981 121.484 120.400 0.173 0.000 2.149 205 D HA -0.041 4.606 4.640 0.013 0.000 0.201 205 D C 2.329 178.721 176.300 0.153 0.000 0.972 205 D CA 1.257 55.367 54.000 0.185 0.000 0.835 205 D CB -0.208 40.769 40.800 0.296 0.000 0.966 205 D HN 0.336 nan 8.370 nan 0.000 0.476 206 V N 1.124 121.148 119.914 0.183 0.000 2.759 206 V HA -0.150 3.978 4.120 0.013 0.000 0.256 206 V C 2.002 178.166 176.094 0.116 0.000 1.080 206 V CA 0.822 63.194 62.300 0.120 0.000 1.101 206 V CB -0.359 31.542 31.823 0.129 0.000 0.698 206 V HN 0.396 nan 8.190 nan 0.000 0.477 207 W N 1.013 122.326 121.300 0.021 0.000 2.409 207 W HA -0.135 4.531 4.660 0.011 0.000 0.299 207 W C 2.333 178.883 176.519 0.052 0.000 1.203 207 W CA 1.544 58.904 57.345 0.026 0.000 1.298 207 W CB -0.399 29.062 29.460 0.002 0.000 1.127 207 W HN 0.330 nan 8.180 nan 0.000 0.528 208 S N 0.901 116.745 115.700 0.240 0.000 2.370 208 S HA -0.243 4.234 4.470 0.013 0.000 0.226 208 S C 1.910 176.504 174.600 -0.011 0.000 1.033 208 S CA 1.880 60.183 58.200 0.173 0.000 1.011 208 S CB -1.047 62.230 63.200 0.129 0.000 0.852 208 S HN 0.335 nan 8.310 nan 0.000 0.457 209 C N 1.548 120.809 119.300 -0.066 0.000 2.413 209 C HA -0.031 4.437 4.460 0.013 0.000 0.276 209 C C 2.960 177.848 174.990 -0.169 0.000 1.248 209 C CA 0.470 59.416 59.018 -0.121 0.000 1.742 209 C CB -1.860 25.816 27.740 -0.108 0.000 2.017 209 C HN 0.742 nan 8.230 nan 0.000 0.481 210 G N -0.463 108.200 108.800 -0.228 0.000 2.491 210 G HA2 -0.308 3.660 3.960 0.013 0.000 0.218 210 G HA3 -0.308 3.660 3.960 0.013 0.000 0.218 210 G C 1.617 176.316 174.900 -0.334 0.000 1.180 210 G CA 1.494 46.405 45.100 -0.315 0.000 0.774 210 G HN 0.569 nan 8.290 nan 0.000 0.562 211 C N 0.404 119.494 119.300 -0.350 0.000 2.413 211 C HA -0.038 4.429 4.460 0.013 0.000 0.277 211 C C 2.877 177.804 174.990 -0.106 0.000 1.228 211 C CA 0.747 59.629 59.018 -0.228 0.000 1.731 211 C CB -1.101 26.626 27.740 -0.021 0.000 2.042 211 C HN 0.490 nan 8.230 nan 0.000 0.468 212 I N 0.341 120.893 120.570 -0.030 0.000 2.208 212 I HA -0.223 3.955 4.170 0.013 0.000 0.245 212 I C 2.461 178.455 176.117 -0.205 0.000 1.097 212 I CA 1.307 62.559 61.300 -0.080 0.000 1.363 212 I CB -0.540 37.374 38.000 -0.143 0.000 1.051 212 I HN 0.301 nan 8.210 nan 0.000 0.413 213 L N 1.117 122.177 121.223 -0.272 0.000 2.083 213 L HA -0.116 4.231 4.340 0.013 0.000 0.209 213 L C 2.526 179.026 176.870 -0.616 0.000 1.083 213 L CA 1.980 56.550 54.840 -0.450 0.000 0.752 213 L CB -0.742 41.091 42.059 -0.378 0.000 0.899 213 L HN 0.176 nan 8.230 nan 0.000 0.433 214 A N -0.891 121.692 122.820 -0.396 0.000 1.902 214 A HA -0.253 4.075 4.320 0.013 0.000 0.217 214 A C 2.322 179.721 177.584 -0.309 0.000 1.181 214 A CA 1.731 53.563 52.037 -0.341 0.000 0.623 214 A CB -0.665 18.110 19.000 -0.376 0.000 0.818 214 A HN 0.567 nan 8.150 nan 0.000 0.443 215 E N -0.377 119.672 120.200 -0.250 0.000 2.150 215 E HA -0.110 4.248 4.350 0.013 0.000 0.193 215 E C 1.845 178.357 176.600 -0.148 0.000 0.985 215 E CA 0.745 57.047 56.400 -0.163 0.000 0.814 215 E CB -0.192 29.471 29.700 -0.061 0.000 0.752 215 E HN 0.631 nan 8.360 nan 0.000 0.466 216 L N -0.216 120.867 121.223 -0.233 0.000 2.083 216 L HA -0.165 4.183 4.340 0.013 0.000 0.209 216 L C 1.936 178.754 176.870 -0.088 0.000 1.083 216 L CA 0.825 55.550 54.840 -0.191 0.000 0.752 216 L CB -0.242 41.642 42.059 -0.292 0.000 0.899 216 L HN 0.192 nan 8.230 nan 0.000 0.433 217 F N -0.656 119.230 119.950 -0.107 0.000 2.179 217 F HA -0.026 4.509 4.527 0.012 0.000 0.292 217 F C 2.122 177.805 175.800 -0.196 0.000 1.089 217 F CA 0.754 58.666 58.000 -0.146 0.000 1.295 217 F CB -0.723 38.136 39.000 -0.236 0.000 1.041 217 F HN -0.114 nan 8.300 nan 0.000 0.487 218 L N -0.677 120.501 121.223 -0.076 0.000 2.418 218 L HA 0.086 4.433 4.340 0.013 0.000 0.218 218 L C 0.593 177.419 176.870 -0.074 0.000 1.125 218 L CA 0.282 55.024 54.840 -0.163 0.000 0.835 218 L CB -0.404 41.484 42.059 -0.285 0.000 0.953 218 L HN 0.098 nan 8.230 nan 0.000 0.454 219 R N 0.983 121.456 120.500 -0.045 0.000 3.525 219 R HA -0.191 4.156 4.340 0.013 0.000 0.276 219 R C -0.216 176.074 176.300 -0.016 0.000 1.116 219 R CA 0.711 56.804 56.100 -0.010 0.000 0.745 219 R CB -1.804 28.506 30.300 0.016 0.000 1.185 219 R HN 0.600 nan 8.270 nan 0.000 0.454 220 R N -2.615 117.851 120.500 -0.058 0.000 2.739 220 R HA 0.383 4.731 4.340 0.013 0.000 0.266 220 R C -3.354 172.856 176.300 -0.150 0.000 1.044 220 R CA -1.825 54.232 56.100 -0.071 0.000 0.885 220 R CB 1.195 31.449 30.300 -0.077 0.000 1.260 220 R HN -0.263 nan 8.270 nan 0.000 0.477 221 P HA 0.079 nan 4.420 nan 0.000 0.265 221 P C 0.067 177.101 177.300 -0.443 0.000 1.193 221 P CA -0.136 62.769 63.100 -0.325 0.000 0.765 221 P CB 0.589 32.019 31.700 -0.451 0.000 0.823 222 I N 2.109 122.340 120.570 -0.565 0.000 2.716 222 I HA 0.008 4.186 4.170 0.013 0.000 0.259 222 I C 0.024 175.600 176.117 -0.902 0.000 1.172 222 I CA 0.966 61.800 61.300 -0.776 0.000 1.478 222 I CB 0.260 37.627 38.000 -1.056 0.000 1.104 222 I HN 0.161 nan 8.210 nan 0.000 0.439 223 F N 2.233 121.936 119.950 -0.411 0.000 2.577 223 F HA 0.373 4.908 4.527 0.013 0.000 0.342 223 F C -2.272 173.121 175.800 -0.678 0.000 1.479 223 F CA -2.833 54.917 58.000 -0.417 0.000 1.110 223 F CB 0.067 38.913 39.000 -0.257 0.000 1.306 223 F HN -0.043 nan 8.300 nan 0.000 0.554 224 P HA 0.131 nan 4.420 nan 0.000 0.237 224 P C 0.682 177.574 177.300 -0.679 0.000 1.788 224 P CA 0.381 62.502 63.100 -1.631 0.000 1.061 224 P CB 0.316 31.140 31.700 -1.460 0.000 1.967 225 G N 2.645 111.252 108.800 -0.322 0.000 2.614 225 G HA2 0.044 4.011 3.960 0.013 0.000 0.239 225 G HA3 0.044 4.011 3.960 0.013 0.000 0.239 225 G C 1.028 176.215 174.900 0.478 0.000 1.240 225 G CA -0.604 44.524 45.100 0.046 0.000 0.842 225 G HN 0.478 nan 8.290 nan 0.000 0.584 226 R N -0.561 120.306 120.500 0.611 0.000 2.308 226 R HA 0.246 4.593 4.340 0.013 0.000 0.202 226 R C -0.607 175.859 176.300 0.277 0.000 0.898 226 R CA 0.534 56.861 56.100 0.378 0.000 1.046 226 R CB 0.248 30.663 30.300 0.192 0.000 1.026 226 R HN 0.558 nan 8.270 nan 0.000 0.512 227 D N -2.319 118.255 120.400 0.289 0.000 2.653 227 D HA -0.022 4.625 4.640 0.013 0.000 0.258 227 D C 0.066 176.508 176.300 0.235 0.000 1.252 227 D CA -0.917 53.221 54.000 0.230 0.000 0.777 227 D CB 0.155 41.072 40.800 0.194 0.000 1.339 227 D HN -0.137 nan 8.370 nan 0.000 0.422 228 Y N 0.899 121.251 120.300 0.087 0.000 1.929 228 Y HA -0.386 4.171 4.550 0.012 0.000 0.247 228 Y C 2.606 178.540 175.900 0.056 0.000 1.176 228 Y CA 3.152 61.275 58.100 0.038 0.000 1.075 228 Y CB -0.155 38.307 38.460 0.002 0.000 0.907 228 Y HN 0.552 nan 8.280 nan 0.000 0.499 229 R N -1.101 119.646 120.500 0.413 0.000 2.115 229 R HA -0.321 4.026 4.340 0.013 0.000 0.239 229 R C 2.367 178.771 176.300 0.173 0.000 1.133 229 R CA 2.188 58.493 56.100 0.343 0.000 0.935 229 R CB -0.874 29.650 30.300 0.375 0.000 0.853 229 R HN 0.638 nan 8.270 nan 0.000 0.433 230 H N 0.012 119.138 119.070 0.094 0.000 2.460 230 H HA -0.171 4.393 4.556 0.013 0.000 0.297 230 H C 1.958 177.274 175.328 -0.019 0.000 1.103 230 H CA 2.140 58.219 56.048 0.052 0.000 1.292 230 H CB -0.121 29.682 29.762 0.068 0.000 1.376 230 H HN 0.282 nan 8.280 nan 0.000 0.531 231 Q N 0.308 120.008 119.800 -0.167 0.000 2.020 231 Q HA -0.078 4.269 4.340 0.013 0.000 0.202 231 Q C 2.416 178.163 176.000 -0.422 0.000 0.982 231 Q CA 1.992 57.620 55.803 -0.291 0.000 0.838 231 Q CB -0.472 28.121 28.738 -0.241 0.000 0.899 231 Q HN 0.618 nan 8.270 nan 0.000 0.423 232 L N -0.226 120.734 121.223 -0.438 0.000 2.046 232 L HA -0.180 4.167 4.340 0.013 0.000 0.208 232 L C 2.432 179.005 176.870 -0.495 0.000 1.077 232 L CA 0.881 55.358 54.840 -0.607 0.000 0.747 232 L CB -0.535 41.302 42.059 -0.370 0.000 0.896 232 L HN 0.284 nan 8.230 nan 0.000 0.432 233 L N -0.412 120.716 121.223 -0.158 0.000 2.046 233 L HA -0.228 4.119 4.340 0.013 0.000 0.208 233 L C 2.425 179.260 176.870 -0.060 0.000 1.077 233 L CA 1.454 56.324 54.840 0.050 0.000 0.747 233 L CB -0.157 41.985 42.059 0.138 0.000 0.896 233 L HN 0.150 nan 8.230 nan 0.000 0.432 234 L N -1.154 119.918 121.223 -0.251 0.000 2.056 234 L HA -0.235 4.112 4.340 0.013 0.000 0.207 234 L C 2.424 179.146 176.870 -0.248 0.000 1.078 234 L CA 1.339 56.052 54.840 -0.212 0.000 0.749 234 L CB -0.430 41.470 42.059 -0.265 0.000 0.901 234 L HN 0.291 nan 8.230 nan 0.000 0.433 235 I N -0.685 119.502 120.570 -0.638 0.000 2.090 235 I HA -0.320 3.858 4.170 0.013 0.000 0.236 235 I C 2.419 178.304 176.117 -0.386 0.000 1.064 235 I CA 1.494 62.191 61.300 -1.005 0.000 1.324 235 I CB -0.412 36.969 38.000 -1.033 0.000 1.044 235 I HN 0.093 nan 8.210 nan 0.000 0.399 236 F N 1.247 121.130 119.950 -0.112 0.000 2.250 236 F HA -0.091 4.442 4.527 0.011 0.000 0.301 236 F C 2.520 178.300 175.800 -0.034 0.000 1.077 236 F CA 0.929 58.936 58.000 0.012 0.000 1.348 236 F CB -1.857 37.204 39.000 0.101 0.000 1.040 236 F HN 0.051 nan 8.300 nan 0.000 0.509 237 G N -0.330 108.421 108.800 -0.082 0.000 2.501 237 G HA2 -0.156 3.811 3.960 0.013 0.000 0.220 237 G HA3 -0.156 3.811 3.960 0.013 0.000 0.220 237 G C 1.607 176.351 174.900 -0.260 0.000 1.114 237 G CA 0.829 45.570 45.100 -0.598 0.000 0.757 237 G HN 0.298 nan 8.290 nan 0.000 0.559 238 I N 0.103 120.682 120.570 0.014 0.000 3.570 238 I HA 0.157 4.334 4.170 0.013 0.000 0.270 238 I C 2.524 178.732 176.117 0.152 0.000 1.162 238 I CA 0.309 61.683 61.300 0.122 0.000 1.413 238 I CB -0.443 37.752 38.000 0.325 0.000 1.437 238 I HN 0.247 nan 8.210 nan 0.000 0.457 239 I N -0.014 120.685 120.570 0.214 0.000 2.928 239 I HA 0.336 4.513 4.170 0.013 0.000 0.266 239 I C 0.842 177.066 176.117 0.180 0.000 1.234 239 I CA 0.666 62.101 61.300 0.224 0.000 1.483 239 I CB -0.376 37.818 38.000 0.322 0.000 1.097 239 I HN 0.256 nan 8.210 nan 0.000 0.455 240 G N 1.221 110.130 108.800 0.182 0.000 2.770 240 G HA2 -0.125 3.843 3.960 0.013 0.000 0.686 240 G HA3 -0.125 3.843 3.960 0.013 0.000 0.686 240 G C -0.424 174.470 174.900 -0.010 0.000 1.180 240 G CA -0.427 44.731 45.100 0.097 0.000 0.767 240 G HN 0.214 nan 8.290 nan 0.000 0.646 241 T N 4.602 119.071 114.554 -0.142 0.000 2.814 241 T HA 0.523 4.880 4.350 0.013 0.000 0.297 241 T C -1.713 172.587 174.700 -0.667 0.000 0.956 241 T CA -0.279 61.484 62.100 -0.561 0.000 1.123 241 T CB 1.469 70.090 68.868 -0.413 0.000 0.902 241 T HN 0.584 nan 8.240 nan 0.000 0.528 242 P HA 0.195 nan 4.420 nan 0.000 0.276 242 P C -0.289 176.771 177.300 -0.400 0.000 1.253 242 P CA -0.220 62.495 63.100 -0.642 0.000 0.766 242 P CB 0.781 31.894 31.700 -0.978 0.000 0.845 243 H N 0.607 119.531 119.070 -0.243 0.000 2.274 243 H HA 0.190 4.753 4.556 0.011 0.000 0.271 243 H C 0.987 176.244 175.328 -0.117 0.000 0.945 243 H CA 0.008 55.951 56.048 -0.174 0.000 1.200 243 H CB -1.095 28.585 29.762 -0.136 0.000 1.456 243 H HN 0.310 nan 8.280 nan 0.000 0.536 244 S N 0.361 116.123 115.700 0.103 0.000 2.611 244 S HA -0.062 4.415 4.470 0.013 0.000 0.252 244 S C 0.746 175.342 174.600 -0.008 0.000 1.369 244 S CA 0.268 58.414 58.200 -0.089 0.000 0.975 244 S CB 0.101 63.213 63.200 -0.146 0.000 0.937 244 S HN 0.422 nan 8.310 nan 0.000 0.584 245 D N 0.937 121.323 120.400 -0.022 0.000 2.178 245 D HA -0.051 4.597 4.640 0.013 0.000 0.202 245 D C 1.722 178.036 176.300 0.023 0.000 0.974 245 D CA 0.691 54.691 54.000 0.000 0.000 0.841 245 D CB -0.167 40.629 40.800 -0.006 0.000 0.953 245 D HN 0.487 nan 8.370 nan 0.000 0.478 246 N N 0.518 119.235 118.700 0.027 0.000 2.396 246 N HA -0.120 4.628 4.740 0.013 0.000 0.180 246 N C 0.766 176.321 175.510 0.075 0.000 1.028 246 N CA 0.814 53.893 53.050 0.048 0.000 0.893 246 N CB 0.238 38.751 38.487 0.043 0.000 0.967 246 N HN 0.150 nan 8.380 nan 0.000 0.440 247 D N 0.623 121.068 120.400 0.074 0.000 2.110 247 D HA -0.017 4.630 4.640 0.013 0.000 0.202 247 D C 1.439 177.798 176.300 0.098 0.000 0.975 247 D CA 0.638 54.681 54.000 0.072 0.000 0.839 247 D CB 0.087 40.883 40.800 -0.007 0.000 0.996 247 D HN 0.322 nan 8.370 nan 0.000 0.464 248 L N 0.465 121.716 121.223 0.048 0.000 2.660 248 L HA 0.156 4.504 4.340 0.013 0.000 0.238 248 L C 1.995 178.930 176.870 0.109 0.000 1.161 248 L CA -0.122 54.771 54.840 0.088 0.000 0.937 248 L CB -0.596 41.473 42.059 0.018 0.000 1.122 248 L HN -0.113 nan 8.230 nan 0.000 0.435 249 R N 0.460 121.022 120.500 0.104 0.000 2.849 249 R HA 0.172 4.520 4.340 0.013 0.000 0.238 249 R C 0.995 177.346 176.300 0.086 0.000 1.403 249 R CA 0.793 56.941 56.100 0.079 0.000 1.303 249 R CB -1.727 28.613 30.300 0.066 0.000 1.191 249 R HN 0.741 nan 8.270 nan 0.000 0.533 250 C N -2.711 116.656 119.300 0.112 0.000 4.150 250 C HA 0.491 4.959 4.460 0.013 0.000 0.330 250 C C -0.095 174.947 174.990 0.087 0.000 1.905 250 C CA -0.927 58.141 59.018 0.083 0.000 1.724 250 C CB -0.454 27.329 27.740 0.072 0.000 3.096 250 C HN 0.318 nan 8.230 nan 0.000 0.601 251 I N 2.450 123.098 120.570 0.129 0.000 2.697 251 I HA 0.370 4.548 4.170 0.013 0.000 0.279 251 I C 1.331 177.495 176.117 0.079 0.000 1.171 251 I CA 0.322 61.697 61.300 0.124 0.000 1.135 251 I CB -0.131 37.992 38.000 0.204 0.000 1.445 251 I HN 0.469 nan 8.210 nan 0.000 0.541 252 E N 2.810 123.043 120.200 0.055 0.000 2.472 252 E HA -0.074 4.283 4.350 0.013 0.000 0.200 252 E C 1.160 177.783 176.600 0.039 0.000 1.046 252 E CA 0.396 56.821 56.400 0.041 0.000 0.871 252 E CB 0.110 29.828 29.700 0.030 0.000 0.806 252 E HN 0.439 nan 8.360 nan 0.000 0.533 253 S N 0.562 116.290 115.700 0.046 0.000 2.510 253 S HA 0.260 4.738 4.470 0.013 0.000 0.279 253 S C -1.749 172.881 174.600 0.049 0.000 1.284 253 S CA -1.133 57.093 58.200 0.044 0.000 1.059 253 S CB 1.378 64.606 63.200 0.047 0.000 0.901 253 S HN 0.084 nan 8.310 nan 0.000 0.491 254 P HA 0.036 nan 4.420 nan 0.000 0.218 254 P C 1.904 179.235 177.300 0.051 0.000 1.152 254 P CA 1.102 64.225 63.100 0.038 0.000 0.826 254 P CB 0.078 31.795 31.700 0.029 0.000 0.790 255 R N 0.400 120.934 120.500 0.057 0.000 2.062 255 R HA 0.046 4.393 4.340 0.013 0.000 0.231 255 R C 2.367 178.741 176.300 0.124 0.000 1.136 255 R CA 1.969 58.117 56.100 0.080 0.000 0.948 255 R CB -2.104 28.233 30.300 0.062 0.000 0.845 255 R HN 0.229 nan 8.270 nan 0.000 0.430 256 A N 1.230 124.114 122.820 0.107 0.000 1.908 256 A HA -0.185 4.142 4.320 0.013 0.000 0.218 256 A C 2.446 180.120 177.584 0.151 0.000 1.181 256 A CA 1.691 53.811 52.037 0.138 0.000 0.627 256 A CB -0.436 18.631 19.000 0.111 0.000 0.818 256 A HN 0.591 nan 8.150 nan 0.000 0.445 257 R N -0.843 119.716 120.500 0.098 0.000 2.148 257 R HA -0.040 4.307 4.340 0.013 0.000 0.227 257 R C 2.458 178.792 176.300 0.056 0.000 1.103 257 R CA 1.403 57.539 56.100 0.060 0.000 0.983 257 R CB -0.405 29.918 30.300 0.037 0.000 0.874 257 R HN 0.743 nan 8.270 nan 0.000 0.451 258 E N 0.714 120.961 120.200 0.078 0.000 2.006 258 E HA -0.221 4.136 4.350 0.013 0.000 0.192 258 E C 1.609 178.255 176.600 0.076 0.000 0.993 258 E CA 1.249 57.684 56.400 0.058 0.000 0.808 258 E CB -1.198 28.538 29.700 0.061 0.000 0.764 258 E HN 0.480 nan 8.360 nan 0.000 0.449 259 Y N 0.662 120.984 120.300 0.037 0.000 2.219 259 Y HA -0.243 4.315 4.550 0.012 0.000 0.283 259 Y C 2.342 178.280 175.900 0.064 0.000 1.191 259 Y CA 2.108 60.247 58.100 0.064 0.000 1.199 259 Y CB -0.181 38.342 38.460 0.106 0.000 0.972 259 Y HN 0.254 nan 8.280 nan 0.000 0.527 260 I N -0.261 120.440 120.570 0.219 0.000 2.315 260 I HA -0.282 3.896 4.170 0.013 0.000 0.248 260 I C 1.903 177.996 176.117 -0.040 0.000 1.117 260 I CA 1.412 62.766 61.300 0.090 0.000 1.404 260 I CB -0.341 37.616 38.000 -0.071 0.000 1.071 260 I HN 0.129 nan 8.210 nan 0.000 0.419 261 K N 0.533 120.906 120.400 -0.045 0.000 2.525 261 K HA -0.030 4.298 4.320 0.013 0.000 0.192 261 K C 1.773 178.318 176.600 -0.092 0.000 1.029 261 K CA 0.980 57.223 56.287 -0.073 0.000 1.029 261 K CB 0.011 32.480 32.500 -0.053 0.000 0.814 261 K HN 0.321 nan 8.250 nan 0.000 0.503 262 S N -0.116 115.509 115.700 -0.125 0.000 2.575 262 S HA 0.138 4.615 4.470 0.013 0.000 0.215 262 S C 0.477 174.988 174.600 -0.148 0.000 0.966 262 S CA -0.380 57.712 58.200 -0.181 0.000 0.911 262 S CB -0.067 62.928 63.200 -0.341 0.000 0.780 262 S HN 0.027 nan 8.310 nan 0.000 0.514 263 L N 2.468 123.637 121.223 -0.089 0.000 2.330 263 L HA 0.581 4.928 4.340 0.013 0.000 0.271 263 L C -2.133 174.668 176.870 -0.116 0.000 1.013 263 L CA -2.737 52.083 54.840 -0.033 0.000 0.816 263 L CB 1.088 43.224 42.059 0.128 0.000 1.287 263 L HN -0.010 nan 8.230 nan 0.000 0.435 264 P HA -0.028 nan 4.420 nan 0.000 0.270 264 P C -1.037 176.014 177.300 -0.415 0.000 1.227 264 P CA -0.292 62.599 63.100 -0.349 0.000 0.788 264 P CB 0.809 32.179 31.700 -0.550 0.000 0.926 265 M N 2.266 121.648 119.600 -0.364 0.000 2.036 265 M HA 0.293 4.780 4.480 0.013 0.000 0.337 265 M C -1.286 174.885 176.300 -0.216 0.000 1.012 265 M CA -0.624 54.513 55.300 -0.271 0.000 0.962 265 M CB 0.110 32.614 32.600 -0.159 0.000 1.423 265 M HN 0.213 nan 8.290 nan 0.000 0.405 266 Y N 4.720 124.980 120.300 -0.067 0.000 2.432 266 Y HA 0.718 5.275 4.550 0.012 0.000 0.322 266 Y C -2.137 173.725 175.900 -0.063 0.000 1.246 266 Y CA -1.949 56.132 58.100 -0.033 0.000 1.268 266 Y CB 0.303 38.774 38.460 0.018 0.000 1.276 266 Y HN 0.481 nan 8.280 nan 0.000 0.499 267 P HA 0.360 nan 4.420 nan 0.000 0.290 267 P C -1.256 176.086 177.300 0.071 0.000 1.283 267 P CA -0.582 62.558 63.100 0.066 0.000 0.869 267 P CB 1.568 33.306 31.700 0.063 0.000 1.100 268 A N 1.803 124.654 122.820 0.051 0.000 2.462 268 A HA 0.472 4.800 4.320 0.013 0.000 0.243 268 A C 0.609 178.222 177.584 0.049 0.000 1.076 268 A CA -0.119 51.956 52.037 0.063 0.000 0.773 268 A CB -0.519 18.523 19.000 0.070 0.000 1.010 268 A HN 0.653 nan 8.150 nan 0.000 0.493 269 A N 3.672 126.518 122.820 0.044 0.000 2.340 269 A HA 0.632 4.960 4.320 0.013 0.000 0.268 269 A C -2.038 175.563 177.584 0.029 0.000 1.100 269 A CA -1.601 50.450 52.037 0.025 0.000 0.803 269 A CB -0.065 18.941 19.000 0.009 0.000 1.043 269 A HN 0.685 nan 8.150 nan 0.000 0.488 270 P HA 0.104 nan 4.420 nan 0.000 0.256 270 P C 0.718 178.020 177.300 0.004 0.000 1.688 270 P CA 0.008 63.110 63.100 0.004 0.000 1.162 270 P CB 0.096 31.787 31.700 -0.014 0.000 1.870 271 L N 1.739 122.992 121.223 0.050 0.000 2.081 271 L HA -0.243 4.105 4.340 0.013 0.000 0.212 271 L C 2.658 179.583 176.870 0.092 0.000 1.080 271 L CA 1.671 56.582 54.840 0.119 0.000 0.754 271 L CB -0.699 41.432 42.059 0.121 0.000 0.893 271 L HN 0.295 nan 8.230 nan 0.000 0.433 272 E N 0.920 121.138 120.200 0.031 0.000 2.031 272 E HA -0.252 4.105 4.350 0.013 0.000 0.193 272 E C 2.309 178.891 176.600 -0.030 0.000 0.994 272 E CA 1.825 58.226 56.400 0.003 0.000 0.800 272 E CB -0.561 29.136 29.700 -0.004 0.000 0.752 272 E HN 0.473 nan 8.360 nan 0.000 0.447 273 K N 2.455 122.825 120.400 -0.049 0.000 2.097 273 K HA -0.017 4.310 4.320 0.013 0.000 0.206 273 K C 2.343 178.849 176.600 -0.156 0.000 1.049 273 K CA 2.049 58.288 56.287 -0.080 0.000 0.933 273 K CB -1.092 31.368 32.500 -0.067 0.000 0.717 273 K HN 0.485 nan 8.250 nan 0.000 0.442 274 M N -2.214 117.239 119.600 -0.245 0.000 2.349 274 M HA 0.296 4.784 4.480 0.013 0.000 0.266 274 M C 0.023 175.827 176.300 -0.827 0.000 1.076 274 M CA 0.937 55.920 55.300 -0.528 0.000 1.126 274 M CB 0.049 32.259 32.600 -0.650 0.000 1.392 274 M HN 0.129 nan 8.290 nan 0.000 0.440 275 F N 2.420 122.328 119.950 -0.069 0.000 2.471 275 F HA 0.409 4.943 4.527 0.012 0.000 0.318 275 F C -1.784 173.951 175.800 -0.108 0.000 1.308 275 F CA -2.610 55.336 58.000 -0.090 0.000 1.162 275 F CB 0.170 39.102 39.000 -0.114 0.000 1.383 275 F HN -0.035 nan 8.300 nan 0.000 0.552 276 P HA -0.094 nan 4.420 nan 0.000 0.237 276 P C 1.237 178.526 177.300 -0.018 0.000 1.178 276 P CA 0.758 63.843 63.100 -0.025 0.000 0.766 276 P CB 0.080 31.755 31.700 -0.042 0.000 0.876 277 R N -0.086 120.414 120.500 -0.000 0.000 2.359 277 R HA 0.363 4.710 4.340 0.013 0.000 0.231 277 R C 0.766 177.035 176.300 -0.051 0.000 0.913 277 R CA 0.228 56.322 56.100 -0.010 0.000 1.075 277 R CB -0.933 29.375 30.300 0.013 0.000 1.087 277 R HN 0.118 nan 8.270 nan 0.000 0.515 278 V N 1.931 121.780 119.914 -0.109 0.000 2.472 278 V HA 0.232 4.359 4.120 0.013 0.000 0.290 278 V C 0.024 175.967 176.094 -0.251 0.000 1.037 278 V CA -1.341 60.788 62.300 -0.286 0.000 0.908 278 V CB 1.699 33.198 31.823 -0.540 0.000 0.985 278 V HN 0.612 nan 8.190 nan 0.000 0.454 279 N N 5.862 124.427 118.700 -0.225 0.000 2.301 279 N HA -0.023 4.725 4.740 0.013 0.000 0.267 279 N C -1.693 173.724 175.510 -0.154 0.000 1.304 279 N CA -0.745 52.254 53.050 -0.084 0.000 0.851 279 N CB 1.431 39.990 38.487 0.120 0.000 1.070 279 N HN 0.324 nan 8.380 nan 0.000 0.483 280 P HA -0.118 nan 4.420 nan 0.000 0.219 280 P C 0.707 177.986 177.300 -0.036 0.000 1.146 280 P CA 1.586 64.654 63.100 -0.052 0.000 0.808 280 P CB 0.295 31.991 31.700 -0.007 0.000 0.779 281 K N -1.038 119.377 120.400 0.024 0.000 2.103 281 K HA 0.001 4.329 4.320 0.013 0.000 0.204 281 K C 2.315 178.794 176.600 -0.201 0.000 1.052 281 K CA 1.297 57.654 56.287 0.116 0.000 0.945 281 K CB -0.942 31.773 32.500 0.358 0.000 0.722 281 K HN 0.117 nan 8.250 nan 0.000 0.443 282 G N 1.751 110.106 108.800 -0.742 0.000 2.459 282 G HA2 -0.257 3.711 3.960 0.013 0.000 0.217 282 G HA3 -0.257 3.711 3.960 0.013 0.000 0.217 282 G C 1.500 176.173 174.900 -0.379 0.000 1.183 282 G CA 0.933 45.326 45.100 -1.179 0.000 0.776 282 G HN 0.143 nan 8.290 nan 0.000 0.552 283 I N 0.952 121.355 120.570 -0.279 0.000 2.185 283 I HA -0.248 3.930 4.170 0.013 0.000 0.246 283 I C 2.409 178.490 176.117 -0.061 0.000 1.088 283 I CA 1.801 63.027 61.300 -0.123 0.000 1.347 283 I CB -0.341 37.594 38.000 -0.109 0.000 1.041 283 I HN 0.221 nan 8.210 nan 0.000 0.415 284 D N 0.925 121.305 120.400 -0.033 0.000 2.077 284 D HA -0.229 4.418 4.640 0.013 0.000 0.193 284 D C 2.071 178.379 176.300 0.014 0.000 0.989 284 D CA 1.195 55.236 54.000 0.069 0.000 0.831 284 D CB -0.052 40.885 40.800 0.227 0.000 0.979 284 D HN 0.138 nan 8.370 nan 0.000 0.449 285 L N 0.265 121.358 121.223 -0.217 0.000 2.081 285 L HA -0.116 4.232 4.340 0.013 0.000 0.212 285 L C 2.046 178.806 176.870 -0.184 0.000 1.080 285 L CA 1.479 56.052 54.840 -0.445 0.000 0.754 285 L CB -0.934 40.691 42.059 -0.725 0.000 0.893 285 L HN 0.297 nan 8.230 nan 0.000 0.433 286 L N -0.417 120.724 121.223 -0.137 0.000 2.017 286 L HA -0.231 4.117 4.340 0.013 0.000 0.208 286 L C 2.457 179.286 176.870 -0.068 0.000 1.073 286 L CA 1.875 56.657 54.840 -0.097 0.000 0.745 286 L CB -0.883 41.156 42.059 -0.033 0.000 0.894 286 L HN 0.461 nan 8.230 nan 0.000 0.432 287 Q N -0.705 119.082 119.800 -0.023 0.000 2.170 287 Q HA -0.171 4.176 4.340 0.013 0.000 0.203 287 Q C 2.139 178.161 176.000 0.037 0.000 0.976 287 Q CA 1.505 57.318 55.803 0.018 0.000 0.858 287 Q CB -0.139 28.625 28.738 0.042 0.000 0.907 287 Q HN 0.538 nan 8.270 nan 0.000 0.433 288 R N -0.503 120.018 120.500 0.034 0.000 2.276 288 R HA 0.060 4.408 4.340 0.013 0.000 0.203 288 R C 1.788 178.117 176.300 0.049 0.000 1.017 288 R CA 0.691 56.829 56.100 0.064 0.000 1.010 288 R CB 0.121 30.480 30.300 0.099 0.000 0.900 288 R HN 0.306 nan 8.270 nan 0.000 0.469 289 M N -0.134 119.465 119.600 -0.001 0.000 2.557 289 M HA 0.076 4.563 4.480 0.013 0.000 0.262 289 M C 0.671 176.954 176.300 -0.028 0.000 1.168 289 M CA 0.687 55.976 55.300 -0.019 0.000 1.194 289 M CB 0.315 32.858 32.600 -0.094 0.000 1.311 289 M HN -0.029 nan 8.290 nan 0.000 0.489 290 L N 2.693 123.842 121.223 -0.122 0.000 2.376 290 L HA 0.176 4.524 4.340 0.013 0.000 0.250 290 L C -1.001 175.975 176.870 0.178 0.000 1.335 290 L CA -0.415 54.315 54.840 -0.182 0.000 1.214 290 L CB -0.915 41.005 42.059 -0.233 0.000 1.395 290 L HN 0.011 nan 8.230 nan 0.000 0.424 291 V N 0.355 120.465 119.914 0.326 0.000 2.588 291 V HA 0.146 4.273 4.120 0.013 0.000 0.304 291 V C 0.665 176.987 176.094 0.380 0.000 1.042 291 V CA -0.685 61.806 62.300 0.318 0.000 0.877 291 V CB 1.960 33.906 31.823 0.205 0.000 0.996 291 V HN 0.355 nan 8.190 nan 0.000 0.425 292 F N 2.154 122.253 119.950 0.248 0.000 2.065 292 F HA -0.138 4.396 4.527 0.012 0.000 0.298 292 F C 1.416 177.271 175.800 0.092 0.000 1.112 292 F CA 1.828 59.924 58.000 0.160 0.000 1.212 292 F CB 0.177 39.261 39.000 0.140 0.000 0.975 292 F HN 0.644 nan 8.300 nan 0.000 0.476 293 D N 1.917 122.411 120.400 0.157 0.000 2.363 293 D HA 0.009 4.656 4.640 0.013 0.000 0.263 293 D C -1.501 174.782 176.300 -0.029 0.000 1.258 293 D CA -1.742 52.286 54.000 0.046 0.000 0.907 293 D CB 0.986 41.875 40.800 0.148 0.000 1.107 293 D HN 0.131 nan 8.370 nan 0.000 0.495 294 P HA -0.152 nan 4.420 nan 0.000 0.219 294 P C 0.870 178.168 177.300 -0.005 0.000 1.146 294 P CA 0.780 63.838 63.100 -0.070 0.000 0.808 294 P CB 0.259 31.886 31.700 -0.123 0.000 0.779 295 A N -0.097 122.726 122.820 0.006 0.000 2.119 295 A HA 0.089 4.416 4.320 0.013 0.000 0.216 295 A C 2.243 179.855 177.584 0.046 0.000 1.152 295 A CA 1.721 53.774 52.037 0.026 0.000 0.708 295 A CB -1.014 18.003 19.000 0.027 0.000 0.805 295 A HN 0.315 nan 8.150 nan 0.000 0.460 296 K N -0.109 120.328 120.400 0.061 0.000 2.358 296 K HA 0.261 4.588 4.320 0.013 0.000 0.197 296 K C 0.883 177.533 176.600 0.083 0.000 1.025 296 K CA 0.175 56.507 56.287 0.074 0.000 1.104 296 K CB -0.304 32.249 32.500 0.088 0.000 0.855 296 K HN 0.529 nan 8.250 nan 0.000 0.531 297 R N 0.853 121.402 120.500 0.082 0.000 2.401 297 R HA 0.293 4.640 4.340 0.013 0.000 0.299 297 R C 0.050 176.402 176.300 0.086 0.000 1.064 297 R CA -0.290 55.868 56.100 0.096 0.000 1.000 297 R CB 0.038 30.404 30.300 0.110 0.000 0.973 297 R HN 0.488 nan 8.270 nan 0.000 0.438 298 I N 3.564 124.186 120.570 0.086 0.000 2.932 298 I HA -0.099 4.078 4.170 0.013 0.000 0.295 298 I C 0.366 176.532 176.117 0.081 0.000 1.227 298 I CA 0.753 62.102 61.300 0.082 0.000 1.429 298 I CB 0.731 38.781 38.000 0.083 0.000 1.339 298 I HN 0.796 nan 8.210 nan 0.000 0.589 299 T N 3.769 118.370 114.554 0.080 0.000 2.934 299 T HA 0.548 4.906 4.350 0.013 0.000 0.283 299 T C 0.981 175.726 174.700 0.075 0.000 1.005 299 T CA -0.252 61.902 62.100 0.090 0.000 1.041 299 T CB 1.720 70.641 68.868 0.088 0.000 1.042 299 T HN 0.740 nan 8.240 nan 0.000 0.505 300 A N 1.433 124.300 122.820 0.078 0.000 1.917 300 A HA -0.111 4.217 4.320 0.013 0.000 0.219 300 A C 2.332 179.926 177.584 0.016 0.000 1.182 300 A CA 1.987 54.032 52.037 0.013 0.000 0.633 300 A CB -0.969 17.994 19.000 -0.062 0.000 0.819 300 A HN 0.960 nan 8.150 nan 0.000 0.448 301 K N -0.215 120.211 120.400 0.042 0.000 2.009 301 K HA -0.210 4.117 4.320 0.013 0.000 0.210 301 K C 1.875 178.496 176.600 0.035 0.000 1.049 301 K CA 1.892 58.208 56.287 0.047 0.000 0.929 301 K CB -0.262 32.279 32.500 0.068 0.000 0.714 301 K HN 0.660 nan 8.250 nan 0.000 0.440 302 E N -0.172 120.058 120.200 0.051 0.000 2.265 302 E HA -0.169 4.188 4.350 0.013 0.000 0.196 302 E C 1.758 178.396 176.600 0.064 0.000 0.996 302 E CA 0.815 57.248 56.400 0.056 0.000 0.832 302 E CB -0.037 29.705 29.700 0.071 0.000 0.756 302 E HN 0.390 nan 8.360 nan 0.000 0.491 303 A N 1.002 123.854 122.820 0.053 0.000 1.930 303 A HA -0.059 4.268 4.320 0.013 0.000 0.215 303 A C 2.131 179.749 177.584 0.057 0.000 1.176 303 A CA 0.621 52.696 52.037 0.065 0.000 0.632 303 A CB -0.372 18.644 19.000 0.028 0.000 0.819 303 A HN 0.126 nan 8.150 nan 0.000 0.445 304 L N -0.685 120.533 121.223 -0.007 0.000 2.131 304 L HA -0.177 4.171 4.340 0.013 0.000 0.210 304 L C 2.400 179.069 176.870 -0.336 0.000 1.092 304 L CA 1.436 56.254 54.840 -0.038 0.000 0.759 304 L CB -0.454 41.601 42.059 -0.007 0.000 0.903 304 L HN 0.438 nan 8.230 nan 0.000 0.435 305 E N -1.590 118.390 120.200 -0.367 0.000 2.208 305 E HA -0.115 4.243 4.350 0.013 0.000 0.193 305 E C 0.820 177.401 176.600 -0.032 0.000 0.988 305 E CA -0.070 56.107 56.400 -0.371 0.000 0.828 305 E CB 0.035 29.669 29.700 -0.109 0.000 0.763 305 E HN 0.313 nan 8.360 nan 0.000 0.478 306 H N 0.840 119.893 119.070 -0.028 0.000 3.092 306 H HA -0.062 4.500 4.556 0.011 0.000 0.332 306 H C -1.720 173.660 175.328 0.088 0.000 1.029 306 H CA -0.783 55.297 56.048 0.054 0.000 1.376 306 H CB 0.897 30.715 29.762 0.092 0.000 1.329 306 H HN -0.123 nan 8.280 nan 0.000 0.598 307 P HA -0.265 nan 4.420 nan 0.000 0.212 307 P C 1.215 178.699 177.300 0.307 0.000 1.174 307 P CA 1.834 65.007 63.100 0.121 0.000 0.934 307 P CB -0.415 31.277 31.700 -0.013 0.000 0.791 308 Y N -0.341 120.197 120.300 0.397 0.000 2.387 308 Y HA -0.190 4.367 4.550 0.012 0.000 0.280 308 Y C 1.516 177.538 175.900 0.205 0.000 1.196 308 Y CA 1.406 59.661 58.100 0.258 0.000 1.322 308 Y CB -0.881 37.700 38.460 0.202 0.000 0.970 308 Y HN -0.073 nan 8.280 nan 0.000 0.564 309 L N -0.150 121.157 121.223 0.141 0.000 3.016 309 L HA 0.071 4.419 4.340 0.013 0.000 0.267 309 L C 2.151 179.063 176.870 0.071 0.000 1.182 309 L CA 0.377 55.259 54.840 0.070 0.000 0.997 309 L CB -0.163 42.009 42.059 0.188 0.000 1.354 309 L HN 0.151 nan 8.230 nan 0.000 0.569 310 Q N 0.009 119.848 119.800 0.064 0.000 2.173 310 Q HA -0.245 4.102 4.340 0.013 0.000 0.208 310 Q C 1.503 177.464 176.000 -0.064 0.000 0.989 310 Q CA 2.328 58.162 55.803 0.052 0.000 0.872 310 Q CB -0.629 28.134 28.738 0.041 0.000 0.909 310 Q HN 0.332 nan 8.270 nan 0.000 0.420 311 T N 0.469 114.911 114.554 -0.186 0.000 2.624 311 T HA -0.215 4.143 4.350 0.013 0.000 0.268 311 T C 1.017 175.392 174.700 -0.541 0.000 1.041 311 T CA 2.103 63.947 62.100 -0.428 0.000 1.159 311 T CB -0.388 68.053 68.868 -0.712 0.000 0.863 311 T HN 0.537 nan 8.240 nan 0.000 0.434 312 Y N -0.663 119.476 120.300 -0.268 0.000 2.510 312 Y HA 0.250 4.807 4.550 0.012 0.000 0.273 312 Y C 1.133 176.730 175.900 -0.506 0.000 1.119 312 Y CA -0.536 57.267 58.100 -0.495 0.000 1.286 312 Y CB -0.329 37.584 38.460 -0.913 0.000 1.061 312 Y HN 0.241 nan 8.280 nan 0.000 0.542 313 H N 1.753 120.692 119.070 -0.218 0.000 2.964 313 H HA 0.193 4.757 4.556 0.013 0.000 0.328 313 H C -0.853 174.485 175.328 0.017 0.000 1.030 313 H CA -0.130 55.910 56.048 -0.014 0.000 1.445 313 H CB 0.351 30.160 29.762 0.079 0.000 1.449 313 H HN 0.093 nan 8.280 nan 0.000 0.581 314 D N 6.841 127.144 120.400 -0.162 0.000 2.351 314 D HA 0.118 4.765 4.640 0.013 0.000 0.235 314 D C -2.280 173.926 176.300 -0.157 0.000 1.331 314 D CA -1.635 52.224 54.000 -0.235 0.000 0.959 314 D CB 1.174 41.946 40.800 -0.046 0.000 1.432 314 D HN 0.363 nan 8.370 nan 0.000 0.544 315 P HA -0.084 nan 4.420 nan 0.000 0.229 315 P C 0.246 177.564 177.300 0.029 0.000 1.150 315 P CA 0.521 63.610 63.100 -0.018 0.000 0.765 315 P CB 0.347 32.038 31.700 -0.014 0.000 0.783 316 N N 0.001 118.700 118.700 -0.001 0.000 2.276 316 N HA 0.016 4.763 4.740 0.013 0.000 0.212 316 N C 0.080 175.612 175.510 0.037 0.000 1.127 316 N CA 0.342 53.403 53.050 0.019 0.000 0.834 316 N CB 0.224 38.711 38.487 0.001 0.000 1.014 316 N HN 0.181 nan 8.380 nan 0.000 0.491 317 D N 0.254 120.692 120.400 0.064 0.000 2.996 317 D HA 0.072 4.719 4.640 0.013 0.000 0.343 317 D C -0.954 175.420 176.300 0.122 0.000 1.574 317 D CA -0.038 54.010 54.000 0.079 0.000 0.773 317 D CB 0.088 40.934 40.800 0.076 0.000 1.241 317 D HN -0.020 nan 8.370 nan 0.000 0.469 318 E N 1.290 121.570 120.200 0.134 0.000 3.374 318 E HA 0.264 4.621 4.350 0.013 0.000 0.223 318 E C -2.474 174.209 176.600 0.138 0.000 1.210 318 E CA -1.795 54.700 56.400 0.157 0.000 0.987 318 E CB 1.155 30.981 29.700 0.210 0.000 1.322 318 E HN 0.136 nan 8.360 nan 0.000 0.404 319 P HA -0.147 nan 4.420 nan 0.000 0.259 319 P C 0.731 178.115 177.300 0.140 0.000 1.155 319 P CA 0.769 63.954 63.100 0.143 0.000 0.759 319 P CB 0.554 32.373 31.700 0.199 0.000 0.753 320 E N 2.910 123.176 120.200 0.110 0.000 2.481 320 E HA 0.261 4.619 4.350 0.013 0.000 0.195 320 E C 1.099 177.761 176.600 0.103 0.000 1.047 320 E CA 0.548 57.006 56.400 0.096 0.000 0.867 320 E CB -0.792 28.954 29.700 0.077 0.000 0.858 320 E HN 0.871 nan 8.360 nan 0.000 0.513 321 G N -1.967 106.908 108.800 0.125 0.000 2.795 321 G HA2 0.387 4.354 3.960 0.013 0.000 0.664 321 G HA3 0.387 4.354 3.960 0.013 0.000 0.664 321 G C -0.059 174.889 174.900 0.080 0.000 1.381 321 G CA 0.374 45.558 45.100 0.139 0.000 0.853 321 G HN 1.397 nan 8.290 nan 0.000 0.545 322 E N 0.581 120.818 120.200 0.060 0.000 2.246 322 E HA 0.797 5.154 4.350 0.013 0.000 0.266 322 E C -2.491 174.104 176.600 -0.007 0.000 0.880 322 E CA -1.213 55.197 56.400 0.016 0.000 0.762 322 E CB 1.840 31.533 29.700 -0.011 0.000 1.180 322 E HN 0.766 nan 8.360 nan 0.000 0.416 323 P HA 0.245 nan 4.420 nan 0.000 0.267 323 P C -0.499 176.720 177.300 -0.135 0.000 1.200 323 P CA -0.033 63.026 63.100 -0.068 0.000 0.772 323 P CB 0.432 32.105 31.700 -0.045 0.000 0.855 324 I N 4.063 124.494 120.570 -0.231 0.000 2.418 324 I HA 0.320 4.497 4.170 0.013 0.000 0.287 324 I C -2.004 173.966 176.117 -0.246 0.000 1.008 324 I CA -2.737 58.348 61.300 -0.358 0.000 1.104 324 I CB 2.095 39.619 38.000 -0.792 0.000 1.264 324 I HN 0.208 nan 8.210 nan 0.000 0.438 325 P HA 0.169 nan 4.420 nan 0.000 0.270 325 P C -2.394 174.859 177.300 -0.078 0.000 1.223 325 P CA -1.214 61.833 63.100 -0.089 0.000 0.785 325 P CB 0.303 31.976 31.700 -0.046 0.000 0.923 326 P HA -0.151 nan 4.420 nan 0.000 0.218 326 P C 1.702 179.028 177.300 0.044 0.000 1.148 326 P CA 1.667 64.782 63.100 0.025 0.000 0.822 326 P CB -0.390 31.292 31.700 -0.029 0.000 0.784 327 S N -1.684 114.018 115.700 0.003 0.000 2.469 327 S HA -0.198 4.279 4.470 0.013 0.000 0.238 327 S C 1.758 176.344 174.600 -0.024 0.000 0.998 327 S CA 0.485 58.684 58.200 -0.003 0.000 0.957 327 S CB -1.757 61.447 63.200 0.006 0.000 0.764 327 S HN 0.044 nan 8.310 nan 0.000 0.514 328 F N 2.065 121.879 119.950 -0.227 0.000 2.091 328 F HA 0.032 4.567 4.527 0.014 0.000 0.299 328 F C 0.594 176.188 175.800 -0.343 0.000 1.103 328 F CA 1.179 58.978 58.000 -0.334 0.000 1.228 328 F CB -0.135 38.530 39.000 -0.558 0.000 0.984 328 F HN 0.200 nan 8.300 nan 0.000 0.477 329 F N 1.086 120.894 119.950 -0.237 0.000 2.701 329 F HA 0.264 4.798 4.527 0.012 0.000 0.315 329 F C 1.341 176.519 175.800 -1.038 0.000 1.277 329 F CA -1.033 56.400 58.000 -0.944 0.000 1.180 329 F CB -0.620 37.983 39.000 -0.661 0.000 1.273 329 F HN -0.048 nan 8.300 nan 0.000 0.532 330 E N 1.300 121.216 120.200 -0.474 0.000 2.114 330 E HA -0.283 4.074 4.350 0.013 0.000 0.199 330 E C 1.994 178.387 176.600 -0.345 0.000 1.008 330 E CA 2.267 58.513 56.400 -0.257 0.000 0.810 330 E CB -0.370 29.316 29.700 -0.023 0.000 0.739 330 E HN 0.480 nan 8.360 nan 0.000 0.456 331 F N 0.056 120.018 119.950 0.019 0.000 2.192 331 F HA -0.141 4.394 4.527 0.014 0.000 0.301 331 F C 1.600 177.321 175.800 -0.132 0.000 1.079 331 F CA 1.197 59.197 58.000 -0.001 0.000 1.303 331 F CB -0.971 38.044 39.000 0.026 0.000 1.024 331 F HN -0.064 nan 8.300 nan 0.000 0.494 332 D N -0.539 119.710 120.400 -0.251 0.000 2.392 332 D HA -0.114 4.533 4.640 0.013 0.000 0.228 332 D C 1.459 177.416 176.300 -0.573 0.000 1.003 332 D CA 0.968 54.755 54.000 -0.355 0.000 0.917 332 D CB -0.470 40.013 40.800 -0.529 0.000 0.890 332 D HN 0.533 nan 8.370 nan 0.000 0.532 333 H N -1.521 117.385 119.070 -0.273 0.000 2.755 333 H HA 0.122 4.685 4.556 0.012 0.000 0.273 333 H C -0.217 174.870 175.328 -0.401 0.000 1.055 333 H CA -0.046 55.771 56.048 -0.385 0.000 1.191 333 H CB 0.402 29.857 29.762 -0.512 0.000 1.536 333 H HN 0.087 nan 8.280 nan 0.000 0.529 334 Y N -0.055 120.310 120.300 0.108 0.000 2.509 334 Y HA 0.419 4.978 4.550 0.014 0.000 0.341 334 Y C 1.357 177.296 175.900 0.065 0.000 1.038 334 Y CA -0.863 57.288 58.100 0.086 0.000 1.089 334 Y CB 1.046 39.557 38.460 0.086 0.000 1.241 334 Y HN -0.067 nan 8.280 nan 0.000 0.468 335 K N 0.517 121.058 120.400 0.235 0.000 2.166 335 K HA 0.067 4.394 4.320 0.013 0.000 0.201 335 K C 0.329 176.999 176.600 0.117 0.000 1.052 335 K CA 0.815 57.182 56.287 0.134 0.000 0.969 335 K CB -0.865 31.694 32.500 0.097 0.000 0.761 335 K HN 0.860 nan 8.250 nan 0.000 0.459 336 E N 0.924 121.196 120.200 0.119 0.000 3.311 336 E HA 0.119 4.477 4.350 0.013 0.000 0.264 336 E C 0.203 176.851 176.600 0.081 0.000 0.875 336 E CA 0.088 56.535 56.400 0.077 0.000 0.969 336 E CB 0.108 29.840 29.700 0.054 0.000 0.910 336 E HN 0.607 nan 8.360 nan 0.000 0.548 337 A N 3.751 126.604 122.820 0.054 0.000 2.511 337 A HA 0.148 4.475 4.320 0.013 0.000 0.242 337 A C -0.369 177.244 177.584 0.049 0.000 1.069 337 A CA -0.372 51.694 52.037 0.048 0.000 0.763 337 A CB 0.250 19.270 19.000 0.035 0.000 1.001 337 A HN 0.392 nan 8.150 nan 0.000 0.498 338 L N 2.560 123.810 121.223 0.046 0.000 2.312 338 L HA 0.456 4.803 4.340 0.013 0.000 0.281 338 L C 1.223 178.111 176.870 0.031 0.000 1.070 338 L CA 0.518 55.382 54.840 0.041 0.000 0.805 338 L CB 1.369 43.443 42.059 0.025 0.000 1.174 338 L HN 0.929 nan 8.230 nan 0.000 0.434 339 T N -1.223 113.350 114.554 0.031 0.000 2.897 339 T HA 0.316 4.674 4.350 0.013 0.000 0.278 339 T C 1.180 175.896 174.700 0.026 0.000 0.981 339 T CA -0.282 61.834 62.100 0.025 0.000 0.973 339 T CB 0.769 69.650 68.868 0.022 0.000 1.092 339 T HN 0.548 nan 8.240 nan 0.000 0.543 340 T N 0.147 114.712 114.554 0.019 0.000 2.674 340 T HA -0.068 4.289 4.350 0.013 0.000 0.265 340 T C 1.889 176.583 174.700 -0.010 0.000 1.039 340 T CA 1.421 63.529 62.100 0.013 0.000 1.150 340 T CB -0.394 68.473 68.868 -0.001 0.000 0.864 340 T HN 0.709 nan 8.240 nan 0.000 0.427 341 K N 0.756 121.158 120.400 0.004 0.000 2.044 341 K HA -0.218 4.110 4.320 0.013 0.000 0.210 341 K C 1.907 178.562 176.600 0.092 0.000 1.049 341 K CA 1.881 58.200 56.287 0.054 0.000 0.927 341 K CB -0.223 32.322 32.500 0.075 0.000 0.713 341 K HN 0.173 nan 8.250 nan 0.000 0.443 342 D N 0.861 121.299 120.400 0.064 0.000 2.106 342 D HA -0.198 4.449 4.640 0.013 0.000 0.191 342 D C 2.014 178.371 176.300 0.095 0.000 0.997 342 D CA 1.284 55.329 54.000 0.075 0.000 0.834 342 D CB -0.269 40.566 40.800 0.059 0.000 0.956 342 D HN 0.233 nan 8.370 nan 0.000 0.448 343 L N 0.314 121.578 121.223 0.069 0.000 2.046 343 L HA -0.165 4.182 4.340 0.013 0.000 0.208 343 L C 2.462 179.425 176.870 0.155 0.000 1.077 343 L CA 1.143 56.039 54.840 0.093 0.000 0.747 343 L CB -0.297 41.822 42.059 0.099 0.000 0.896 343 L HN -0.016 nan 8.230 nan 0.000 0.432 344 K N 0.282 120.678 120.400 -0.007 0.000 2.147 344 K HA -0.221 4.107 4.320 0.013 0.000 0.205 344 K C 2.168 178.948 176.600 0.299 0.000 1.049 344 K CA 1.306 57.460 56.287 -0.221 0.000 0.936 344 K CB 0.121 32.130 32.500 -0.819 0.000 0.722 344 K HN 0.018 nan 8.250 nan 0.000 0.446 345 K N 0.307 120.929 120.400 0.370 0.000 2.116 345 K HA 0.013 4.340 4.320 0.013 0.000 0.203 345 K C 1.846 178.682 176.600 0.394 0.000 1.052 345 K CA 0.693 57.246 56.287 0.443 0.000 0.952 345 K CB 0.082 32.698 32.500 0.193 0.000 0.729 345 K HN 0.066 nan 8.250 nan 0.000 0.446 346 L N 0.472 121.867 121.223 0.287 0.000 2.046 346 L HA -0.168 4.180 4.340 0.013 0.000 0.208 346 L C 2.143 179.186 176.870 0.287 0.000 1.077 346 L CA 1.150 56.141 54.840 0.251 0.000 0.747 346 L CB -0.254 41.910 42.059 0.176 0.000 0.896 346 L HN 0.221 nan 8.230 nan 0.000 0.432 347 I N -1.653 119.130 120.570 0.356 0.000 2.233 347 I HA -0.303 3.874 4.170 0.013 0.000 0.243 347 I C 2.397 178.765 176.117 0.418 0.000 1.093 347 I CA 1.119 62.649 61.300 0.384 0.000 1.380 347 I CB -0.478 37.829 38.000 0.511 0.000 1.067 347 I HN 0.537 nan 8.210 nan 0.000 0.413 348 W N 3.026 124.525 121.300 0.331 0.000 2.301 348 W HA -0.308 4.359 4.660 0.012 0.000 0.325 348 W C 2.304 178.951 176.519 0.214 0.000 1.250 348 W CA 2.029 59.499 57.345 0.208 0.000 1.261 348 W CB -0.620 29.045 29.460 0.342 0.000 1.157 348 W HN 0.217 nan 8.180 nan 0.000 0.473 349 N N 0.846 119.850 118.700 0.506 0.000 2.036 349 N HA -0.264 4.484 4.740 0.013 0.000 0.195 349 N C 1.474 177.072 175.510 0.146 0.000 1.037 349 N CA 2.293 55.534 53.050 0.320 0.000 0.855 349 N CB -1.146 37.508 38.487 0.279 0.000 1.033 349 N HN 0.190 nan 8.380 nan 0.000 0.423 350 E N 1.057 121.338 120.200 0.136 0.000 2.114 350 E HA -0.125 4.233 4.350 0.013 0.000 0.199 350 E C 1.901 178.484 176.600 -0.028 0.000 1.008 350 E CA 1.053 57.492 56.400 0.064 0.000 0.810 350 E CB -0.385 29.371 29.700 0.092 0.000 0.739 350 E HN 0.475 nan 8.360 nan 0.000 0.456 351 I N -0.937 119.551 120.570 -0.136 0.000 2.439 351 I HA -0.152 4.025 4.170 0.013 0.000 0.251 351 I C 0.619 176.400 176.117 -0.560 0.000 1.139 351 I CA 0.454 61.518 61.300 -0.392 0.000 1.438 351 I CB -0.087 37.515 38.000 -0.664 0.000 1.085 351 I HN -0.018 nan 8.210 nan 0.000 0.427 352 F N 1.345 121.144 119.950 -0.251 0.000 2.987 352 F HA 0.346 4.881 4.527 0.012 0.000 0.302 352 F C 0.675 176.419 175.800 -0.094 0.000 1.221 352 F CA -0.210 57.657 58.000 -0.222 0.000 1.307 352 F CB -0.205 38.595 39.000 -0.332 0.000 1.108 352 F HN 0.030 nan 8.300 nan 0.000 0.521 353 S N 0.000 115.727 115.700 0.045 0.000 2.498 353 S HA 0.000 4.478 4.470 0.013 0.000 0.327 353 S CA 0.000 58.229 58.200 0.049 0.000 1.107 353 S CB 0.000 63.243 63.200 0.072 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517