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 3dtb_1_A DATA FIRST_RESID 3 DATA SEQUENCE PQLHNGLDFS AKVIQGSLDS LPQEVRKFVE GNAQLCQPEY IHICDGSEEE DATA SEQUENCE YGRLLAHMQE EGVIRKLKKY DNCWLALTDP RDVARIESKT VIITQEQRDT DATA SEQUENCE VPIPKSGQSQ LGRWMSEEDF EKAFNARFPG CMKGRTMYVI PFSMGPLGSP DATA SEQUENCE LAKIGIELTD SPYVVASMRI MTRMGTSVLE ALGDGEFIKC LHSVGCPLPL DATA SEQUENCE KKPLVNNWAC NPELTLIAHL PDRREIISFG SGYGGNSLLG KKCFALRIAS DATA SEQUENCE RLAKEEGWLA EHMLILGITN PEGKKKYLAA AFPSACGKTN LAMMNPTLPG DATA SEQUENCE WKVECVGDDI AWMKFDAQGN LRAINPENGF FGVAPGTSVK TNPNAIKTIQ DATA SEQUENCE KNTIFTNVAE TSDGGVYWEG IDEPLAPGVT ITSWKNKEWR PQDEEPCAHP DATA SEQUENCE NSRFCTPASQ CPIIDPAWES PEGVPIEGII FGGRRPAGVP LVYEALSWQH DATA SEQUENCE GVFVGAAMRS EATAAAEHKG KVIMHDPFAM RPFFGYNFGK YLAHWLSMAH DATA SEQUENCE RPAAKLPKIF HVNWFRKDKN GKFLWPGFGE NSRVLEWMFG RIEGEDSAKL DATA SEQUENCE TPIGYVPKED ALNLKGLGDV NVEELFGISK EFWEKEVEEI DKYLEDQVNA DATA SEQUENCE DLPYEIEREL RALKQRISQM 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.021 0.000 1.155 3 P CA 0.000 63.110 63.100 0.017 0.000 0.800 3 P CB 0.000 31.709 31.700 0.015 0.000 0.726 4 Q N -0.032 119.772 119.800 0.006 0.000 2.646 4 Q HA 0.333 4.664 4.340 -0.015 0.000 0.260 4 Q C -1.006 174.967 176.000 -0.045 0.000 0.975 4 Q CA -1.015 54.792 55.803 0.007 0.000 0.936 4 Q CB 0.730 29.484 28.738 0.027 0.000 1.591 4 Q HN 0.215 nan 8.270 nan 0.000 0.412 5 L N 0.580 121.756 121.223 -0.077 0.000 2.418 5 L HA 0.130 4.461 4.340 -0.015 0.000 0.218 5 L C 0.466 176.967 176.870 -0.615 0.000 1.125 5 L CA 0.975 55.649 54.840 -0.276 0.000 0.835 5 L CB -0.119 41.788 42.059 -0.252 0.000 0.953 5 L HN 0.696 nan 8.230 nan 0.000 0.454 6 H N -2.173 116.896 119.070 -0.001 0.000 4.162 6 H HA 0.331 4.878 4.556 -0.015 0.000 0.374 6 H C 0.304 175.622 175.328 -0.017 0.000 1.389 6 H CA -0.627 55.416 56.048 -0.009 0.000 1.108 6 H CB 0.413 30.169 29.762 -0.010 0.000 0.909 6 H HN -0.168 nan 8.280 nan 0.000 0.731 7 N N -0.287 118.486 118.700 0.122 0.000 2.116 7 N HA 0.104 4.835 4.740 -0.015 0.000 0.230 7 N C 0.726 176.215 175.510 -0.034 0.000 1.326 7 N CA 0.472 53.534 53.050 0.020 0.000 0.867 7 N CB 1.798 40.285 38.487 0.002 0.000 1.174 7 N HN 0.561 nan 8.380 nan 0.000 0.506 8 G N 0.260 109.056 108.800 -0.006 0.000 3.088 8 G HA2 0.143 4.094 3.960 -0.015 0.000 0.217 8 G HA3 0.143 4.094 3.960 -0.015 0.000 0.217 8 G C 1.355 176.257 174.900 0.004 0.000 1.159 8 G CA 0.018 45.085 45.100 -0.056 0.000 0.760 8 G HN 0.083 nan 8.290 nan 0.000 0.550 9 L N -0.320 120.940 121.223 0.061 0.000 2.357 9 L HA 0.206 4.537 4.340 -0.015 0.000 0.211 9 L C 0.517 177.516 176.870 0.214 0.000 1.075 9 L CA 0.075 55.010 54.840 0.157 0.000 0.830 9 L CB 0.175 42.302 42.059 0.113 0.000 0.996 9 L HN 0.031 nan 8.230 nan 0.000 0.467 10 D N -0.014 120.447 120.400 0.101 0.000 2.339 10 D HA 0.057 4.688 4.640 -0.015 0.000 0.241 10 D C 0.198 176.544 176.300 0.076 0.000 1.183 10 D CA -0.123 53.943 54.000 0.109 0.000 0.859 10 D CB 0.822 41.649 40.800 0.045 0.000 1.067 10 D HN -0.020 nan 8.370 nan 0.000 0.484 11 F N 1.963 121.919 119.950 0.010 0.000 2.692 11 F HA 0.032 4.550 4.527 -0.014 0.000 0.303 11 F C 2.312 178.119 175.800 0.012 0.000 1.114 11 F CA -0.240 57.766 58.000 0.009 0.000 1.361 11 F CB 0.353 39.355 39.000 0.003 0.000 1.063 11 F HN 0.307 nan 8.300 nan 0.000 0.550 12 S N 0.561 116.330 115.700 0.115 0.000 2.380 12 S HA -0.311 4.150 4.470 -0.015 0.000 0.229 12 S C 2.397 177.028 174.600 0.051 0.000 1.043 12 S CA 1.472 59.715 58.200 0.071 0.000 1.038 12 S CB -0.416 62.808 63.200 0.040 0.000 0.872 12 S HN 0.470 nan 8.310 nan 0.000 0.456 13 A N 0.696 123.528 122.820 0.020 0.000 2.172 13 A HA -0.004 4.308 4.320 -0.015 0.000 0.216 13 A C 1.776 179.392 177.584 0.054 0.000 1.154 13 A CA 1.019 53.065 52.037 0.015 0.000 0.701 13 A CB -0.189 18.800 19.000 -0.018 0.000 0.789 13 A HN 0.462 nan 8.150 nan 0.000 0.465 14 K N -0.422 120.035 120.400 0.095 0.000 2.372 14 K HA 0.245 4.556 4.320 -0.015 0.000 0.200 14 K C -0.584 176.142 176.600 0.209 0.000 1.022 14 K CA -0.173 56.231 56.287 0.196 0.000 1.125 14 K CB 0.849 33.472 32.500 0.204 0.000 0.855 14 K HN 0.210 nan 8.250 nan 0.000 0.524 15 V N 3.286 123.268 119.914 0.113 0.000 2.427 15 V HA 0.064 4.176 4.120 -0.015 0.000 0.268 15 V C 1.138 177.222 176.094 -0.016 0.000 1.046 15 V CA 0.011 62.342 62.300 0.052 0.000 0.970 15 V CB 0.515 32.355 31.823 0.030 0.000 1.001 15 V HN 0.280 nan 8.190 nan 0.000 0.476 16 I N 1.624 122.155 120.570 -0.064 0.000 3.968 16 I HA 0.404 4.565 4.170 -0.015 0.000 0.328 16 I C 0.597 176.614 176.117 -0.167 0.000 1.290 16 I CA 0.344 61.557 61.300 -0.145 0.000 1.163 16 I CB 0.317 38.162 38.000 -0.259 0.000 1.024 16 I HN 0.627 nan 8.210 nan 0.000 0.413 17 Q N 1.373 121.039 119.800 -0.224 0.000 2.295 17 Q HA 0.531 4.862 4.340 -0.015 0.000 0.268 17 Q C -0.213 175.658 176.000 -0.214 0.000 1.010 17 Q CA 0.091 55.713 55.803 -0.302 0.000 0.856 17 Q CB 2.142 30.470 28.738 -0.684 0.000 1.349 17 Q HN 0.505 nan 8.270 nan 0.000 0.412 18 G N 1.679 110.396 108.800 -0.137 0.000 2.615 18 G HA2 -0.076 3.875 3.960 -0.015 0.000 0.218 18 G HA3 -0.076 3.875 3.960 -0.015 0.000 0.218 18 G C -0.976 173.892 174.900 -0.054 0.000 1.339 18 G CA -0.302 44.747 45.100 -0.085 0.000 0.884 18 G HN 1.556 nan 8.290 nan 0.000 0.559 19 S N -1.701 113.979 115.700 -0.034 0.000 2.562 19 S HA 0.621 5.082 4.470 -0.015 0.000 0.274 19 S C 0.840 175.436 174.600 -0.006 0.000 1.160 19 S CA 0.038 58.228 58.200 -0.016 0.000 0.933 19 S CB 1.582 64.773 63.200 -0.014 0.000 1.100 19 S HN 1.169 nan 8.310 nan 0.000 0.468 20 L N 1.631 122.859 121.223 0.009 0.000 2.131 20 L HA -0.094 4.238 4.340 -0.015 0.000 0.210 20 L C 2.576 179.454 176.870 0.014 0.000 1.092 20 L CA 1.876 56.726 54.840 0.017 0.000 0.759 20 L CB -0.515 41.568 42.059 0.039 0.000 0.903 20 L HN 0.938 nan 8.230 nan 0.000 0.435 21 D N -0.529 119.878 120.400 0.012 0.000 2.269 21 D HA -0.156 4.475 4.640 -0.015 0.000 0.208 21 D C 1.853 178.155 176.300 0.003 0.000 0.963 21 D CA 1.417 55.423 54.000 0.010 0.000 0.864 21 D CB 0.076 40.881 40.800 0.009 0.000 0.936 21 D HN 0.393 nan 8.370 nan 0.000 0.505 22 S N -0.084 115.614 115.700 -0.003 0.000 2.524 22 S HA 0.127 4.588 4.470 -0.015 0.000 0.216 22 S C 1.252 175.844 174.600 -0.013 0.000 0.987 22 S CA -0.562 57.633 58.200 -0.008 0.000 0.909 22 S CB -0.358 62.834 63.200 -0.013 0.000 0.781 22 S HN 0.161 nan 8.310 nan 0.000 0.521 23 L N 2.186 123.401 121.223 -0.013 0.000 2.452 23 L HA 0.344 4.675 4.340 -0.015 0.000 0.267 23 L C -2.279 174.582 176.870 -0.014 0.000 1.188 23 L CA -2.132 52.694 54.840 -0.023 0.000 0.821 23 L CB -0.191 41.855 42.059 -0.022 0.000 1.102 23 L HN 0.022 nan 8.230 nan 0.000 0.470 24 P HA -0.055 nan 4.420 nan 0.000 0.267 24 P C 0.193 177.509 177.300 0.026 0.000 1.200 24 P CA -0.298 62.800 63.100 -0.003 0.000 0.772 24 P CB 0.407 32.098 31.700 -0.015 0.000 0.855 25 Q N 2.645 122.472 119.800 0.044 0.000 2.112 25 Q HA -0.259 4.072 4.340 -0.015 0.000 0.206 25 Q C 0.848 176.908 176.000 0.099 0.000 0.987 25 Q CA 1.752 57.591 55.803 0.059 0.000 0.858 25 Q CB -0.613 28.155 28.738 0.051 0.000 0.905 25 Q HN 0.420 nan 8.270 nan 0.000 0.420 26 E N 0.640 120.927 120.200 0.144 0.000 2.208 26 E HA -0.036 4.305 4.350 -0.015 0.000 0.193 26 E C 2.321 179.134 176.600 0.355 0.000 0.988 26 E CA 0.843 57.386 56.400 0.239 0.000 0.828 26 E CB -0.039 29.823 29.700 0.270 0.000 0.763 26 E HN 0.274 nan 8.360 nan 0.000 0.478 27 V N 1.329 121.351 119.914 0.180 0.000 2.307 27 V HA -0.219 3.893 4.120 -0.015 0.000 0.245 27 V C 2.614 178.774 176.094 0.111 0.000 1.045 27 V CA 1.807 64.106 62.300 -0.002 0.000 1.024 27 V CB -0.504 31.159 31.823 -0.266 0.000 0.651 27 V HN 0.187 nan 8.190 nan 0.000 0.449 28 R N 0.346 120.890 120.500 0.073 0.000 2.091 28 R HA -0.214 4.117 4.340 -0.015 0.000 0.238 28 R C 2.385 178.738 176.300 0.088 0.000 1.136 28 R CA 1.870 58.007 56.100 0.061 0.000 0.959 28 R CB -0.185 30.144 30.300 0.048 0.000 0.856 28 R HN 0.470 nan 8.270 nan 0.000 0.437 29 K N -0.526 119.954 120.400 0.133 0.000 2.097 29 K HA -0.171 4.141 4.320 -0.015 0.000 0.206 29 K C 1.914 178.621 176.600 0.178 0.000 1.049 29 K CA 1.490 57.858 56.287 0.135 0.000 0.933 29 K CB -0.296 32.287 32.500 0.138 0.000 0.717 29 K HN 0.139 nan 8.250 nan 0.000 0.442 30 F N 1.449 121.458 119.950 0.098 0.000 2.113 30 F HA -0.176 4.342 4.527 -0.015 0.000 0.297 30 F C 1.861 177.687 175.800 0.044 0.000 1.103 30 F CA 1.010 59.074 58.000 0.106 0.000 1.248 30 F CB -0.453 38.694 39.000 0.244 0.000 0.999 30 F HN -0.290 nan 8.300 nan 0.000 0.475 31 V N 0.339 120.167 119.914 -0.144 0.000 2.261 31 V HA -0.292 3.819 4.120 -0.015 0.000 0.246 31 V C 2.416 178.349 176.094 -0.268 0.000 1.047 31 V CA 2.348 64.479 62.300 -0.282 0.000 1.015 31 V CB -0.718 31.030 31.823 -0.124 0.000 0.642 31 V HN 0.359 nan 8.190 nan 0.000 0.446 32 E N -0.054 120.056 120.200 -0.150 0.000 2.107 32 E HA -0.112 4.229 4.350 -0.015 0.000 0.191 32 E C 2.276 178.767 176.600 -0.180 0.000 0.982 32 E CA 1.070 57.370 56.400 -0.167 0.000 0.809 32 E CB -0.435 29.261 29.700 -0.007 0.000 0.756 32 E HN 0.577 nan 8.360 nan 0.000 0.459 33 G N 0.979 109.725 108.800 -0.091 0.000 2.446 33 G HA2 -0.282 3.670 3.960 -0.015 0.000 0.217 33 G HA3 -0.282 3.670 3.960 -0.015 0.000 0.217 33 G C 1.500 176.337 174.900 -0.106 0.000 1.168 33 G CA 0.824 45.894 45.100 -0.050 0.000 0.771 33 G HN 0.201 nan 8.290 nan 0.000 0.551 34 N N 0.994 119.576 118.700 -0.196 0.000 2.354 34 N HA 0.000 4.732 4.740 -0.015 0.000 0.179 34 N C 2.479 177.836 175.510 -0.255 0.000 1.021 34 N CA 0.911 53.840 53.050 -0.202 0.000 0.887 34 N CB -0.138 38.166 38.487 -0.304 0.000 0.974 34 N HN 0.323 nan 8.380 nan 0.000 0.437 35 A N 1.399 123.960 122.820 -0.432 0.000 1.930 35 A HA -0.159 4.152 4.320 -0.015 0.000 0.217 35 A C 2.161 179.371 177.584 -0.623 0.000 1.175 35 A CA 1.104 52.715 52.037 -0.710 0.000 0.627 35 A CB -0.487 17.712 19.000 -1.335 0.000 0.815 35 A HN 0.283 nan 8.150 nan 0.000 0.443 36 Q N -0.998 118.556 119.800 -0.409 0.000 2.096 36 Q HA -0.185 4.146 4.340 -0.015 0.000 0.204 36 Q C 2.093 178.110 176.000 0.028 0.000 0.982 36 Q CA 1.645 57.452 55.803 0.006 0.000 0.850 36 Q CB -0.362 28.424 28.738 0.081 0.000 0.901 36 Q HN 0.645 nan 8.270 nan 0.000 0.422 37 L N -0.410 120.803 121.223 -0.017 0.000 2.023 37 L HA -0.103 4.228 4.340 -0.015 0.000 0.205 37 L C 1.956 178.835 176.870 0.015 0.000 1.073 37 L CA 1.750 56.602 54.840 0.021 0.000 0.745 37 L CB -0.461 41.627 42.059 0.048 0.000 0.900 37 L HN 0.224 nan 8.230 nan 0.000 0.435 38 C N -0.385 118.911 119.300 -0.006 0.000 2.495 38 C HA 0.128 4.579 4.460 -0.015 0.000 0.275 38 C C 1.204 176.202 174.990 0.013 0.000 1.392 38 C CA 0.079 59.110 59.018 0.021 0.000 1.766 38 C CB -1.101 26.660 27.740 0.036 0.000 1.933 38 C HN 0.719 nan 8.230 nan 0.000 0.519 39 Q N -0.751 119.061 119.800 0.021 0.000 2.470 39 Q HA -0.151 4.181 4.340 -0.015 0.000 0.294 39 Q C -2.361 173.679 176.000 0.066 0.000 1.356 39 Q CA 0.015 55.876 55.803 0.096 0.000 0.805 39 Q CB -1.421 27.361 28.738 0.074 0.000 1.157 39 Q HN 0.501 nan 8.270 nan 0.000 0.431 40 P HA -0.095 nan 4.420 nan 0.000 0.270 40 P C 0.322 177.635 177.300 0.021 0.000 1.223 40 P CA 0.315 63.419 63.100 0.006 0.000 0.785 40 P CB 0.774 32.462 31.700 -0.022 0.000 0.923 41 E N 0.728 120.856 120.200 -0.119 0.000 2.107 41 E HA -0.107 4.235 4.350 -0.015 0.000 0.191 41 E C -0.270 176.074 176.600 -0.425 0.000 0.982 41 E CA 1.006 57.200 56.400 -0.343 0.000 0.809 41 E CB 0.083 29.445 29.700 -0.564 0.000 0.756 41 E HN 0.424 nan 8.360 nan 0.000 0.459 42 Y N -0.981 119.332 120.300 0.020 0.000 2.609 42 Y HA 0.489 5.030 4.550 -0.015 0.000 0.342 42 Y C -0.462 175.421 175.900 -0.027 0.000 1.058 42 Y CA -1.103 57.000 58.100 0.004 0.000 1.055 42 Y CB 1.484 39.922 38.460 -0.036 0.000 1.292 42 Y HN -0.166 nan 8.280 nan 0.000 0.476 43 I N 1.393 122.073 120.570 0.183 0.000 2.447 43 I HA 0.284 4.445 4.170 -0.015 0.000 0.287 43 I C -1.214 174.930 176.117 0.043 0.000 1.023 43 I CA -0.576 60.760 61.300 0.059 0.000 1.083 43 I CB 1.785 39.818 38.000 0.055 0.000 1.245 43 I HN 0.642 nan 8.210 nan 0.000 0.434 44 H N 6.780 125.779 119.070 -0.117 0.000 2.638 44 H HA 0.537 5.084 4.556 -0.014 0.000 0.317 44 H C -0.971 174.368 175.328 0.018 0.000 1.006 44 H CA -0.512 55.495 56.048 -0.069 0.000 1.222 44 H CB 1.023 30.703 29.762 -0.136 0.000 1.419 44 H HN 0.481 nan 8.280 nan 0.000 0.489 45 I N 5.935 126.472 120.570 -0.055 0.000 2.322 45 I HA 0.071 4.232 4.170 -0.015 0.000 0.292 45 I C 0.154 176.302 176.117 0.051 0.000 1.060 45 I CA -0.447 60.867 61.300 0.024 0.000 1.309 45 I CB 0.372 38.355 38.000 -0.029 0.000 1.415 45 I HN 0.626 nan 8.210 nan 0.000 0.492 46 C N 5.146 124.580 119.300 0.223 0.000 2.662 46 C HA 0.022 4.473 4.460 -0.015 0.000 0.420 46 C C 1.535 176.589 174.990 0.107 0.000 1.314 46 C CA -0.375 58.791 59.018 0.247 0.000 1.963 46 C CB -0.131 27.747 27.740 0.230 0.000 2.686 46 C HN 0.829 nan 8.230 nan 0.000 0.609 47 D N -0.133 120.325 120.400 0.097 0.000 2.389 47 D HA 0.173 4.804 4.640 -0.015 0.000 0.206 47 D C 1.467 177.792 176.300 0.043 0.000 1.055 47 D CA 0.724 54.753 54.000 0.048 0.000 0.856 47 D CB -0.228 40.588 40.800 0.026 0.000 0.957 47 D HN 0.946 nan 8.370 nan 0.000 0.509 48 G N 0.460 109.291 108.800 0.052 0.000 2.184 48 G HA2 -0.298 3.653 3.960 -0.015 0.000 0.264 48 G HA3 -0.298 3.653 3.960 -0.015 0.000 0.264 48 G C 0.435 175.340 174.900 0.008 0.000 0.975 48 G CA 0.609 45.715 45.100 0.011 0.000 0.642 48 G HN 0.889 nan 8.290 nan 0.000 0.536 49 S N -0.420 115.306 115.700 0.044 0.000 2.593 49 S HA 0.483 4.944 4.470 -0.015 0.000 0.269 49 S C 1.125 175.776 174.600 0.085 0.000 1.334 49 S CA 0.528 58.760 58.200 0.053 0.000 1.015 49 S CB 1.579 64.814 63.200 0.058 0.000 0.912 49 S HN 0.396 nan 8.310 nan 0.000 0.541 50 E N 0.754 121.009 120.200 0.092 0.000 2.118 50 E HA -0.215 4.126 4.350 -0.015 0.000 0.195 50 E C 1.919 178.613 176.600 0.156 0.000 0.992 50 E CA 1.391 57.881 56.400 0.151 0.000 0.804 50 E CB -0.126 29.650 29.700 0.126 0.000 0.741 50 E HN 0.906 nan 8.360 nan 0.000 0.458 51 E N 1.164 121.429 120.200 0.109 0.000 2.058 51 E HA -0.281 4.060 4.350 -0.015 0.000 0.194 51 E C 2.136 178.799 176.600 0.103 0.000 0.997 51 E CA 1.366 57.822 56.400 0.093 0.000 0.801 51 E CB 0.014 29.757 29.700 0.071 0.000 0.746 51 E HN 0.241 nan 8.360 nan 0.000 0.450 52 E N -0.645 119.629 120.200 0.123 0.000 2.058 52 E HA -0.260 4.082 4.350 -0.015 0.000 0.194 52 E C 2.067 178.750 176.600 0.138 0.000 0.997 52 E CA 1.327 57.812 56.400 0.142 0.000 0.801 52 E CB -0.347 29.457 29.700 0.174 0.000 0.746 52 E HN 0.361 nan 8.360 nan 0.000 0.450 53 Y N 0.737 121.033 120.300 -0.006 0.000 2.145 53 Y HA -0.057 4.484 4.550 -0.015 0.000 0.286 53 Y C 2.214 178.070 175.900 -0.073 0.000 1.145 53 Y CA 1.992 60.059 58.100 -0.055 0.000 1.148 53 Y CB -0.905 37.534 38.460 -0.036 0.000 0.981 53 Y HN 0.114 nan 8.280 nan 0.000 0.507 54 G N -0.147 108.632 108.800 -0.035 0.000 2.422 54 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.218 54 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.218 54 G C 1.839 176.682 174.900 -0.095 0.000 1.146 54 G CA 0.767 45.796 45.100 -0.119 0.000 0.769 54 G HN 0.360 nan 8.290 nan 0.000 0.547 55 R N -0.810 119.676 120.500 -0.024 0.000 2.075 55 R HA 0.065 4.396 4.340 -0.015 0.000 0.232 55 R C 2.457 178.743 176.300 -0.024 0.000 1.126 55 R CA 0.856 56.955 56.100 -0.001 0.000 0.963 55 R CB -0.468 29.850 30.300 0.030 0.000 0.858 55 R HN 0.335 nan 8.270 nan 0.000 0.435 56 L N 1.115 122.302 121.223 -0.059 0.000 2.046 56 L HA -0.136 4.195 4.340 -0.015 0.000 0.208 56 L C 1.977 178.743 176.870 -0.174 0.000 1.077 56 L CA 1.570 56.367 54.840 -0.071 0.000 0.747 56 L CB -0.312 41.676 42.059 -0.119 0.000 0.896 56 L HN 0.129 nan 8.230 nan 0.000 0.432 57 L N -0.898 120.084 121.223 -0.401 0.000 2.012 57 L HA -0.221 4.110 4.340 -0.015 0.000 0.210 57 L C 2.659 179.224 176.870 -0.509 0.000 1.073 57 L CA 1.357 55.749 54.840 -0.748 0.000 0.748 57 L CB -0.979 40.228 42.059 -1.420 0.000 0.891 57 L HN 0.347 nan 8.230 nan 0.000 0.431 58 A N -0.723 121.959 122.820 -0.230 0.000 1.933 58 A HA -0.295 4.016 4.320 -0.015 0.000 0.218 58 A C 2.126 179.753 177.584 0.071 0.000 1.175 58 A CA 1.976 54.028 52.037 0.023 0.000 0.628 58 A CB -0.812 18.241 19.000 0.089 0.000 0.814 58 A HN 0.560 nan 8.150 nan 0.000 0.444 59 H N -0.482 118.559 119.070 -0.048 0.000 2.321 59 H HA -0.026 4.522 4.556 -0.014 0.000 0.300 59 H C 1.910 177.236 175.328 -0.003 0.000 1.087 59 H CA 2.231 58.273 56.048 -0.011 0.000 1.319 59 H CB -0.360 29.394 29.762 -0.013 0.000 1.379 59 H HN 0.400 nan 8.280 nan 0.000 0.501 60 M N -0.061 119.422 119.600 -0.195 0.000 2.108 60 M HA -0.230 4.241 4.480 -0.015 0.000 0.261 60 M C 2.528 178.787 176.300 -0.068 0.000 1.066 60 M CA 2.061 57.239 55.300 -0.204 0.000 1.107 60 M CB -0.261 32.260 32.600 -0.132 0.000 1.356 60 M HN 0.503 nan 8.290 nan 0.000 0.406 61 Q N 0.319 120.128 119.800 0.015 0.000 2.084 61 Q HA -0.201 4.130 4.340 -0.015 0.000 0.202 61 Q C 1.653 177.706 176.000 0.089 0.000 0.978 61 Q CA 1.300 57.188 55.803 0.141 0.000 0.844 61 Q CB 0.127 29.043 28.738 0.296 0.000 0.898 61 Q HN 0.389 nan 8.270 nan 0.000 0.426 62 E N 0.608 120.845 120.200 0.061 0.000 2.208 62 E HA -0.137 4.205 4.350 -0.015 0.000 0.193 62 E C 1.484 178.100 176.600 0.027 0.000 0.988 62 E CA 0.818 57.255 56.400 0.063 0.000 0.828 62 E CB 0.025 29.781 29.700 0.094 0.000 0.763 62 E HN 0.506 nan 8.360 nan 0.000 0.478 63 E N -0.276 119.899 120.200 -0.042 0.000 2.481 63 E HA 0.031 4.373 4.350 -0.015 0.000 0.195 63 E C 0.759 177.355 176.600 -0.008 0.000 1.047 63 E CA 0.432 56.800 56.400 -0.054 0.000 0.867 63 E CB 0.173 29.770 29.700 -0.172 0.000 0.858 63 E HN 0.320 nan 8.360 nan 0.000 0.513 64 G N 1.444 110.258 108.800 0.023 0.000 2.143 64 G HA2 -0.319 3.632 3.960 -0.015 0.000 0.248 64 G HA3 -0.319 3.632 3.960 -0.015 0.000 0.248 64 G C 1.045 175.991 174.900 0.077 0.000 0.991 64 G CA 0.547 45.681 45.100 0.057 0.000 0.689 64 G HN 0.343 nan 8.290 nan 0.000 0.522 65 V N -2.642 117.311 119.914 0.064 0.000 3.052 65 V HA 0.678 4.789 4.120 -0.015 0.000 0.254 65 V C 1.181 177.388 176.094 0.189 0.000 1.100 65 V CA 1.372 63.738 62.300 0.110 0.000 1.112 65 V CB 0.131 31.979 31.823 0.042 0.000 0.738 65 V HN 0.646 nan 8.190 nan 0.000 0.469 66 I N -0.502 120.179 120.570 0.185 0.000 3.095 66 I HA 0.597 4.758 4.170 -0.015 0.000 0.310 66 I C -0.668 175.625 176.117 0.294 0.000 1.196 66 I CA -1.192 60.273 61.300 0.275 0.000 0.985 66 I CB 2.522 40.701 38.000 0.299 0.000 1.250 66 I HN 0.045 nan 8.210 nan 0.000 0.446 67 R N 3.301 124.001 120.500 0.334 0.000 2.670 67 R HA 0.429 4.760 4.340 -0.015 0.000 0.289 67 R C -1.147 175.318 176.300 0.274 0.000 0.965 67 R CA -0.965 55.295 56.100 0.266 0.000 0.899 67 R CB 2.175 32.570 30.300 0.159 0.000 1.173 67 R HN 0.407 nan 8.270 nan 0.000 0.456 68 K N 2.593 123.031 120.400 0.062 0.000 2.298 68 K HA 0.205 4.516 4.320 -0.015 0.000 0.280 68 K C -0.648 175.798 176.600 -0.258 0.000 1.032 68 K CA -0.241 55.781 56.287 -0.442 0.000 0.958 68 K CB 0.591 32.715 32.500 -0.627 0.000 0.978 68 K HN 0.425 nan 8.250 nan 0.000 0.472 69 L N 6.634 127.690 121.223 -0.278 0.000 2.282 69 L HA 0.168 4.499 4.340 -0.015 0.000 0.287 69 L C 1.296 178.022 176.870 -0.239 0.000 1.075 69 L CA -0.202 54.546 54.840 -0.154 0.000 0.839 69 L CB 0.680 42.761 42.059 0.038 0.000 1.219 69 L HN 0.725 nan 8.230 nan 0.000 0.434 70 K N 1.897 122.155 120.400 -0.237 0.000 2.362 70 K HA -0.150 4.161 4.320 -0.015 0.000 0.200 70 K C 1.616 178.052 176.600 -0.274 0.000 1.046 70 K CA 0.928 57.080 56.287 -0.224 0.000 0.952 70 K CB 0.094 32.496 32.500 -0.163 0.000 0.753 70 K HN 0.393 nan 8.250 nan 0.000 0.466 71 K N -0.078 120.044 120.400 -0.464 0.000 2.288 71 K HA -0.022 4.289 4.320 -0.015 0.000 0.201 71 K C -0.387 175.885 176.600 -0.546 0.000 1.048 71 K CA 0.633 56.553 56.287 -0.611 0.000 0.956 71 K CB 0.163 32.091 32.500 -0.954 0.000 0.746 71 K HN 0.111 nan 8.250 nan 0.000 0.461 72 Y N -0.305 119.959 120.300 -0.059 0.000 2.650 72 Y HA 0.226 4.767 4.550 -0.015 0.000 0.331 72 Y C -0.366 175.511 175.900 -0.038 0.000 1.082 72 Y CA -2.364 55.720 58.100 -0.026 0.000 1.171 72 Y CB 0.453 38.924 38.460 0.018 0.000 1.326 72 Y HN -0.156 nan 8.280 nan 0.000 0.513 73 D N 1.484 121.996 120.400 0.186 0.000 2.352 73 D HA 0.036 4.668 4.640 -0.015 0.000 0.245 73 D C 0.179 176.545 176.300 0.110 0.000 1.224 73 D CA 0.366 54.430 54.000 0.106 0.000 0.879 73 D CB -0.348 40.514 40.800 0.103 0.000 1.057 73 D HN 0.672 nan 8.370 nan 0.000 0.491 74 N N 3.071 121.799 118.700 0.047 0.000 2.725 74 N HA -0.215 4.516 4.740 -0.015 0.000 0.251 74 N C -1.152 174.428 175.510 0.118 0.000 1.031 74 N CA 0.114 53.224 53.050 0.099 0.000 0.720 74 N CB -1.095 37.533 38.487 0.236 0.000 0.930 74 N HN 0.300 nan 8.380 nan 0.000 0.543 75 C N 0.314 119.557 119.300 -0.095 0.000 2.454 75 C HA 0.751 5.202 4.460 -0.015 0.000 0.336 75 C C -0.174 174.644 174.990 -0.287 0.000 1.189 75 C CA -0.512 58.561 59.018 0.092 0.000 1.877 75 C CB 0.626 28.596 27.740 0.382 0.000 2.348 75 C HN 0.509 nan 8.230 nan 0.000 0.508 76 W N 1.358 122.859 121.300 0.335 0.000 3.107 76 W HA 0.684 5.335 4.660 -0.016 0.000 0.331 76 W C -0.983 175.759 176.519 0.370 0.000 1.204 76 W CA -0.657 56.852 57.345 0.274 0.000 1.184 76 W CB 1.062 30.631 29.460 0.182 0.000 1.421 76 W HN 0.342 nan 8.180 nan 0.000 0.544 77 L N 2.658 124.193 121.223 0.521 0.000 2.406 77 L HA 0.903 5.234 4.340 -0.015 0.000 0.272 77 L C -0.790 176.309 176.870 0.382 0.000 0.980 77 L CA -0.833 54.269 54.840 0.436 0.000 0.831 77 L CB 1.139 43.378 42.059 0.301 0.000 1.253 77 L HN 0.518 nan 8.230 nan 0.000 0.406 78 A N 6.093 129.142 122.820 0.381 0.000 2.317 78 A HA 0.807 5.119 4.320 -0.015 0.000 0.327 78 A C -1.206 176.467 177.584 0.148 0.000 1.178 78 A CA -0.528 51.690 52.037 0.300 0.000 0.817 78 A CB 0.714 19.952 19.000 0.396 0.000 1.189 78 A HN 0.720 nan 8.150 nan 0.000 0.489 79 L N 2.798 124.075 121.223 0.090 0.000 2.325 79 L HA 0.498 4.830 4.340 -0.015 0.000 0.281 79 L C 0.713 177.482 176.870 -0.169 0.000 1.004 79 L CA -0.594 54.262 54.840 0.026 0.000 0.823 79 L CB 1.975 44.085 42.059 0.085 0.000 1.236 79 L HN 0.925 nan 8.230 nan 0.000 0.415 80 T N -2.179 112.127 114.554 -0.412 0.000 2.897 80 T HA 0.221 4.562 4.350 -0.015 0.000 0.278 80 T C -0.089 174.388 174.700 -0.371 0.000 0.981 80 T CA -0.844 60.674 62.100 -0.969 0.000 0.973 80 T CB 1.781 69.709 68.868 -1.567 0.000 1.092 80 T HN 0.474 nan 8.240 nan 0.000 0.543 81 D N 1.708 121.926 120.400 -0.303 0.000 2.458 81 D HA 0.093 4.724 4.640 -0.015 0.000 0.243 81 D C -1.201 175.086 176.300 -0.022 0.000 1.146 81 D CA -1.832 52.163 54.000 -0.009 0.000 0.877 81 D CB 1.320 42.238 40.800 0.196 0.000 1.176 81 D HN 0.289 nan 8.370 nan 0.000 0.461 82 P HA -0.069 nan 4.420 nan 0.000 0.228 82 P C 0.802 178.154 177.300 0.088 0.000 1.151 82 P CA 0.660 63.857 63.100 0.161 0.000 0.770 82 P CB 0.218 32.014 31.700 0.160 0.000 0.786 83 R N -0.470 120.065 120.500 0.059 0.000 2.307 83 R HA 0.034 4.366 4.340 -0.015 0.000 0.199 83 R C 0.302 176.624 176.300 0.038 0.000 1.000 83 R CA 0.461 56.593 56.100 0.052 0.000 1.023 83 R CB -0.130 30.210 30.300 0.065 0.000 0.908 83 R HN 0.082 nan 8.270 nan 0.000 0.473 84 D N 0.167 120.577 120.400 0.017 0.000 2.400 84 D HA 0.082 4.714 4.640 -0.015 0.000 0.272 84 D C 0.315 176.553 176.300 -0.104 0.000 1.220 84 D CA -0.320 53.709 54.000 0.047 0.000 0.897 84 D CB 1.217 42.172 40.800 0.259 0.000 1.134 84 D HN -0.044 nan 8.370 nan 0.000 0.507 85 V N 0.213 119.976 119.914 -0.252 0.000 3.411 85 V HA 0.852 4.963 4.120 -0.015 0.000 0.287 85 V C 0.474 176.059 176.094 -0.848 0.000 1.543 85 V CA 0.450 62.432 62.300 -0.529 0.000 1.028 85 V CB -0.070 31.275 31.823 -0.795 0.000 0.840 85 V HN 0.431 nan 8.190 nan 0.000 0.435 86 A N 0.125 122.387 122.820 -0.931 0.000 2.540 86 A HA 0.744 5.055 4.320 -0.015 0.000 0.291 86 A C -0.629 176.623 177.584 -0.554 0.000 1.083 86 A CA -1.023 50.346 52.037 -1.113 0.000 0.650 86 A CB 0.918 19.641 19.000 -0.461 0.000 1.292 86 A HN 0.234 nan 8.150 nan 0.000 0.435 87 R N -0.571 119.834 120.500 -0.158 0.000 2.738 87 R HA 0.453 4.785 4.340 -0.015 0.000 0.268 87 R C -0.891 175.411 176.300 0.005 0.000 1.062 87 R CA 0.334 56.501 56.100 0.110 0.000 1.158 87 R CB 0.232 30.646 30.300 0.189 0.000 1.046 87 R HN 0.520 nan 8.270 nan 0.000 0.493 88 I N 1.939 122.538 120.570 0.049 0.000 2.495 88 I HA 0.091 4.252 4.170 -0.015 0.000 0.277 88 I C 0.679 176.810 176.117 0.025 0.000 1.045 88 I CA -0.189 61.112 61.300 0.002 0.000 1.135 88 I CB 1.695 39.712 38.000 0.028 0.000 1.241 88 I HN 0.659 nan 8.210 nan 0.000 0.469 89 E N 2.229 122.417 120.200 -0.020 0.000 2.110 89 E HA -0.194 4.148 4.350 -0.015 0.000 0.193 89 E C 2.009 178.636 176.600 0.045 0.000 0.988 89 E CA 1.691 58.098 56.400 0.013 0.000 0.804 89 E CB 0.119 29.832 29.700 0.021 0.000 0.745 89 E HN 0.756 nan 8.360 nan 0.000 0.458 90 S N 0.614 116.335 115.700 0.034 0.000 2.507 90 S HA -0.061 4.400 4.470 -0.015 0.000 0.235 90 S C 1.443 176.088 174.600 0.076 0.000 0.988 90 S CA 0.719 58.953 58.200 0.057 0.000 0.944 90 S CB 0.016 63.242 63.200 0.044 0.000 0.762 90 S HN 0.087 nan 8.310 nan 0.000 0.526 91 K N 1.113 121.565 120.400 0.086 0.000 2.498 91 K HA 0.226 4.537 4.320 -0.015 0.000 0.207 91 K C -0.698 175.993 176.600 0.152 0.000 1.033 91 K CA -0.035 56.321 56.287 0.116 0.000 1.138 91 K CB 0.868 33.437 32.500 0.116 0.000 0.860 91 K HN 0.204 nan 8.250 nan 0.000 0.490 92 T N 1.170 115.813 114.554 0.149 0.000 2.786 92 T HA 0.419 4.760 4.350 -0.015 0.000 0.283 92 T C -0.609 174.204 174.700 0.189 0.000 0.992 92 T CA -0.521 61.700 62.100 0.202 0.000 0.954 92 T CB 1.815 70.798 68.868 0.191 0.000 0.934 92 T HN -0.218 nan 8.240 nan 0.000 0.440 93 V N 4.007 124.061 119.914 0.233 0.000 3.007 93 V HA 0.620 4.731 4.120 -0.015 0.000 0.311 93 V C -0.678 175.542 176.094 0.209 0.000 1.120 93 V CA -1.019 61.383 62.300 0.169 0.000 0.980 93 V CB 2.393 34.278 31.823 0.103 0.000 1.033 93 V HN 0.789 nan 8.190 nan 0.000 0.429 94 I N 3.032 123.679 120.570 0.128 0.000 2.509 94 I HA 0.496 4.657 4.170 -0.015 0.000 0.293 94 I C -1.309 174.832 176.117 0.039 0.000 1.020 94 I CA -0.640 60.730 61.300 0.118 0.000 1.088 94 I CB 2.105 40.184 38.000 0.132 0.000 1.267 94 I HN 0.379 nan 8.210 nan 0.000 0.430 95 I N 5.376 125.925 120.570 -0.034 0.000 2.339 95 I HA 0.402 4.563 4.170 -0.015 0.000 0.290 95 I C 0.293 176.454 176.117 0.073 0.000 0.994 95 I CA 0.116 61.352 61.300 -0.106 0.000 1.191 95 I CB 1.548 39.416 38.000 -0.219 0.000 1.343 95 I HN 0.618 nan 8.210 nan 0.000 0.458 96 T N 1.256 115.972 114.554 0.269 0.000 2.864 96 T HA 0.349 4.690 4.350 -0.015 0.000 0.299 96 T C 0.371 175.326 174.700 0.424 0.000 1.166 96 T CA -0.678 61.610 62.100 0.312 0.000 1.007 96 T CB 1.683 70.728 68.868 0.296 0.000 1.219 96 T HN 0.321 nan 8.240 nan 0.000 0.506 97 Q N 0.195 120.143 119.800 0.246 0.000 2.119 97 Q HA 0.076 4.407 4.340 -0.015 0.000 0.201 97 Q C 0.211 176.356 176.000 0.243 0.000 0.972 97 Q CA 1.579 57.518 55.803 0.227 0.000 0.847 97 Q CB 0.118 28.926 28.738 0.118 0.000 0.903 97 Q HN 0.648 nan 8.270 nan 0.000 0.433 98 E N -0.091 120.178 120.200 0.116 0.000 2.158 98 E HA 0.044 4.385 4.350 -0.015 0.000 0.271 98 E C -0.256 176.115 176.600 -0.381 0.000 0.911 98 E CA -0.255 56.089 56.400 -0.094 0.000 0.767 98 E CB 1.541 31.188 29.700 -0.088 0.000 1.120 98 E HN 0.336 nan 8.360 nan 0.000 0.405 99 Q N 3.348 122.543 119.800 -1.009 0.000 2.096 99 Q HA -0.212 4.120 4.340 -0.015 0.000 0.204 99 Q C 1.761 177.382 176.000 -0.631 0.000 0.982 99 Q CA 1.593 56.449 55.803 -1.578 0.000 0.850 99 Q CB 0.131 27.875 28.738 -1.656 0.000 0.901 99 Q HN 0.372 nan 8.270 nan 0.000 0.422 100 R N -0.011 120.255 120.500 -0.390 0.000 2.241 100 R HA -0.127 4.204 4.340 -0.015 0.000 0.224 100 R C 1.016 177.245 176.300 -0.120 0.000 1.101 100 R CA 1.376 57.351 56.100 -0.209 0.000 0.995 100 R CB 0.119 30.325 30.300 -0.156 0.000 0.870 100 R HN 0.340 nan 8.270 nan 0.000 0.463 101 D N -0.999 119.339 120.400 -0.104 0.000 2.224 101 D HA -0.078 4.554 4.640 -0.015 0.000 0.205 101 D C 1.242 177.576 176.300 0.057 0.000 0.965 101 D CA 1.255 55.253 54.000 -0.003 0.000 0.852 101 D CB 0.188 40.998 40.800 0.017 0.000 0.947 101 D HN 0.201 nan 8.370 nan 0.000 0.494 102 T N -0.364 114.205 114.554 0.026 0.000 2.983 102 T HA 0.104 4.445 4.350 -0.015 0.000 0.250 102 T C 0.860 175.587 174.700 0.046 0.000 1.037 102 T CA 0.350 62.513 62.100 0.104 0.000 1.142 102 T CB 0.686 69.698 68.868 0.240 0.000 0.876 102 T HN 0.026 nan 8.240 nan 0.000 0.455 103 V N -0.984 118.917 119.914 -0.022 0.000 3.049 103 V HA 0.657 4.769 4.120 -0.015 0.000 0.309 103 V C -3.304 172.740 176.094 -0.082 0.000 1.148 103 V CA -3.289 58.985 62.300 -0.043 0.000 0.990 103 V CB 1.937 33.755 31.823 -0.008 0.000 1.039 103 V HN -0.151 nan 8.190 nan 0.000 0.430 104 P HA 0.273 nan 4.420 nan 0.000 0.269 104 P C -0.500 176.744 177.300 -0.093 0.000 1.215 104 P CA -0.129 62.917 63.100 -0.091 0.000 0.780 104 P CB 0.280 31.927 31.700 -0.089 0.000 0.898 105 I N 3.980 124.491 120.570 -0.098 0.000 2.363 105 I HA 0.147 4.308 4.170 -0.015 0.000 0.292 105 I C -1.919 174.151 176.117 -0.077 0.000 1.075 105 I CA -2.772 58.473 61.300 -0.092 0.000 1.333 105 I CB -0.082 37.860 38.000 -0.097 0.000 1.415 105 I HN 0.166 nan 8.210 nan 0.000 0.502 106 P HA 0.207 nan 4.420 nan 0.000 0.279 106 P C 0.382 177.648 177.300 -0.057 0.000 1.239 106 P CA -0.476 62.581 63.100 -0.072 0.000 0.789 106 P CB 1.281 32.945 31.700 -0.060 0.000 0.933 107 K N 1.343 121.706 120.400 -0.062 0.000 2.097 107 K HA -0.109 4.203 4.320 -0.015 0.000 0.206 107 K C 1.972 178.552 176.600 -0.033 0.000 1.049 107 K CA 2.155 58.415 56.287 -0.045 0.000 0.933 107 K CB -0.306 32.166 32.500 -0.046 0.000 0.717 107 K HN 0.556 nan 8.250 nan 0.000 0.442 108 S N -0.999 114.681 115.700 -0.033 0.000 2.522 108 S HA 0.053 4.514 4.470 -0.015 0.000 0.227 108 S C 1.538 176.132 174.600 -0.009 0.000 0.986 108 S CA 0.720 58.909 58.200 -0.019 0.000 0.929 108 S CB 0.282 63.471 63.200 -0.018 0.000 0.769 108 S HN 0.477 nan 8.310 nan 0.000 0.529 109 G N 0.191 108.984 108.800 -0.012 0.000 2.234 109 G HA2 -0.209 3.743 3.960 -0.015 0.000 0.235 109 G HA3 -0.209 3.743 3.960 -0.015 0.000 0.235 109 G C -0.142 174.766 174.900 0.013 0.000 0.997 109 G CA 0.044 45.145 45.100 0.001 0.000 0.623 109 G HN 0.595 nan 8.290 nan 0.000 0.514 110 Q N 0.670 120.476 119.800 0.010 0.000 2.325 110 Q HA 0.590 4.921 4.340 -0.015 0.000 0.270 110 Q C -0.595 175.414 176.000 0.014 0.000 1.020 110 Q CA -0.237 55.580 55.803 0.024 0.000 0.785 110 Q CB 2.069 30.826 28.738 0.032 0.000 1.259 110 Q HN 0.215 nan 8.270 nan 0.000 0.452 111 S N 1.932 117.645 115.700 0.022 0.000 2.537 111 S HA 0.131 4.592 4.470 -0.015 0.000 0.275 111 S C 0.265 174.879 174.600 0.024 0.000 1.272 111 S CA -0.198 58.007 58.200 0.007 0.000 1.050 111 S CB 0.652 63.860 63.200 0.013 0.000 0.961 111 S HN 0.613 nan 8.310 nan 0.000 0.496 112 Q N 3.731 123.540 119.800 0.014 0.000 2.201 112 Q HA 0.345 4.676 4.340 -0.015 0.000 0.217 112 Q C 0.078 176.094 176.000 0.026 0.000 0.860 112 Q CA 0.062 55.886 55.803 0.036 0.000 0.984 112 Q CB 0.241 29.027 28.738 0.081 0.000 1.095 112 Q HN 0.637 nan 8.270 nan 0.000 0.477 113 L N -0.652 120.577 121.223 0.011 0.000 3.184 113 L HA 0.455 4.787 4.340 -0.015 0.000 0.283 113 L C 0.483 177.399 176.870 0.077 0.000 1.218 113 L CA -0.412 54.438 54.840 0.015 0.000 1.028 113 L CB 1.158 43.161 42.059 -0.093 0.000 1.400 113 L HN 0.238 nan 8.230 nan 0.000 0.591 114 G N 0.523 109.360 108.800 0.061 0.000 2.369 114 G HA2 0.120 4.072 3.960 -0.015 0.000 0.295 114 G HA3 0.120 4.072 3.960 -0.015 0.000 0.295 114 G C -1.860 173.098 174.900 0.096 0.000 1.298 114 G CA -0.941 44.205 45.100 0.076 0.000 0.940 114 G HN 0.002 nan 8.290 nan 0.000 0.536 115 R N -0.779 119.796 120.500 0.124 0.000 2.538 115 R HA 0.545 4.877 4.340 -0.015 0.000 0.292 115 R C -1.529 174.905 176.300 0.223 0.000 1.008 115 R CA -0.859 55.337 56.100 0.160 0.000 0.896 115 R CB 1.502 31.877 30.300 0.125 0.000 1.187 115 R HN 0.772 nan 8.270 nan 0.000 0.440 116 W N 6.406 127.737 121.300 0.051 0.000 2.512 116 W HA 0.531 5.181 4.660 -0.016 0.000 0.335 116 W C -1.264 175.295 176.519 0.068 0.000 1.088 116 W CA -0.922 56.456 57.345 0.054 0.000 1.236 116 W CB 1.396 30.881 29.460 0.041 0.000 1.307 116 W HN 0.504 nan 8.180 nan 0.000 0.567 117 M N 5.524 124.639 119.600 -0.809 0.000 2.386 117 M HA 0.328 4.800 4.480 -0.015 0.000 0.293 117 M C -0.296 175.208 176.300 -1.327 0.000 1.120 117 M CA -0.560 54.235 55.300 -0.840 0.000 0.909 117 M CB 1.705 34.139 32.600 -0.277 0.000 1.661 117 M HN 0.558 nan 8.290 nan 0.000 0.452 118 S N 2.269 117.237 115.700 -1.220 0.000 2.584 118 S HA 0.130 4.591 4.470 -0.015 0.000 0.270 118 S C 0.759 175.210 174.600 -0.248 0.000 1.346 118 S CA -0.352 57.421 58.200 -0.712 0.000 1.018 118 S CB 1.079 64.086 63.200 -0.323 0.000 0.899 118 S HN 0.854 nan 8.310 nan 0.000 0.542 119 E N 1.215 121.367 120.200 -0.080 0.000 2.110 119 E HA -0.162 4.179 4.350 -0.015 0.000 0.193 119 E C 1.740 178.365 176.600 0.041 0.000 0.988 119 E CA 1.497 57.908 56.400 0.019 0.000 0.804 119 E CB -0.303 29.420 29.700 0.038 0.000 0.745 119 E HN 0.829 nan 8.360 nan 0.000 0.458 120 E N 0.641 120.848 120.200 0.012 0.000 2.058 120 E HA -0.171 4.170 4.350 -0.015 0.000 0.194 120 E C 1.809 178.408 176.600 -0.003 0.000 0.997 120 E CA 1.536 57.941 56.400 0.009 0.000 0.801 120 E CB -0.100 29.607 29.700 0.012 0.000 0.746 120 E HN 0.191 nan 8.360 nan 0.000 0.450 121 D N -0.498 119.890 120.400 -0.020 0.000 2.144 121 D HA -0.118 4.514 4.640 -0.015 0.000 0.200 121 D C 1.574 177.878 176.300 0.007 0.000 0.978 121 D CA 0.557 54.544 54.000 -0.022 0.000 0.833 121 D CB -0.249 40.519 40.800 -0.053 0.000 0.961 121 D HN 0.096 nan 8.370 nan 0.000 0.470 122 F N 1.733 121.635 119.950 -0.079 0.000 2.146 122 F HA -0.103 4.415 4.527 -0.015 0.000 0.298 122 F C 2.236 178.051 175.800 0.025 0.000 1.096 122 F CA 1.367 59.347 58.000 -0.033 0.000 1.275 122 F CB -0.085 38.877 39.000 -0.063 0.000 1.008 122 F HN -0.105 nan 8.300 nan 0.000 0.480 123 E N 0.353 120.484 120.200 -0.116 0.000 2.085 123 E HA -0.257 4.084 4.350 -0.015 0.000 0.194 123 E C 2.140 178.666 176.600 -0.123 0.000 0.994 123 E CA 1.696 58.007 56.400 -0.148 0.000 0.801 123 E CB -0.111 29.567 29.700 -0.038 0.000 0.743 123 E HN 0.437 nan 8.360 nan 0.000 0.453 124 K N 0.061 120.403 120.400 -0.097 0.000 2.057 124 K HA -0.122 4.189 4.320 -0.015 0.000 0.207 124 K C 2.223 178.748 176.600 -0.126 0.000 1.049 124 K CA 1.108 57.347 56.287 -0.080 0.000 0.931 124 K CB -0.180 32.288 32.500 -0.053 0.000 0.714 124 K HN 0.163 nan 8.250 nan 0.000 0.440 125 A N 1.156 123.870 122.820 -0.176 0.000 1.902 125 A HA -0.185 4.126 4.320 -0.015 0.000 0.217 125 A C 2.016 179.444 177.584 -0.261 0.000 1.181 125 A CA 1.226 53.147 52.037 -0.195 0.000 0.623 125 A CB -0.717 18.202 19.000 -0.135 0.000 0.818 125 A HN 0.356 nan 8.150 nan 0.000 0.443 126 F N 1.540 121.144 119.950 -0.576 0.000 2.134 126 F HA -0.199 4.319 4.527 -0.015 0.000 0.299 126 F C 1.896 177.584 175.800 -0.187 0.000 1.097 126 F CA 2.066 59.821 58.000 -0.408 0.000 1.264 126 F CB -0.201 38.410 39.000 -0.648 0.000 1.001 126 F HN 0.214 nan 8.300 nan 0.000 0.479 127 N N 0.551 119.200 118.700 -0.086 0.000 2.381 127 N HA -0.060 4.671 4.740 -0.015 0.000 0.182 127 N C 1.649 177.043 175.510 -0.193 0.000 1.025 127 N CA 1.102 54.084 53.050 -0.114 0.000 0.888 127 N CB -0.546 37.928 38.487 -0.022 0.000 0.965 127 N HN 0.400 nan 8.380 nan 0.000 0.438 128 A N -0.038 122.647 122.820 -0.225 0.000 2.251 128 A HA 0.151 4.463 4.320 -0.015 0.000 0.209 128 A C 1.997 179.356 177.584 -0.375 0.000 1.187 128 A CA 0.377 52.273 52.037 -0.236 0.000 0.823 128 A CB 0.151 19.042 19.000 -0.182 0.000 0.846 128 A HN 0.145 nan 8.150 nan 0.000 0.486 129 R N -2.780 117.368 120.500 -0.587 0.000 2.342 129 R HA 0.309 4.640 4.340 -0.015 0.000 0.179 129 R C 1.250 176.980 176.300 -0.950 0.000 0.989 129 R CA 0.466 55.883 56.100 -1.138 0.000 1.125 129 R CB -0.144 29.032 30.300 -1.873 0.000 1.211 129 R HN 0.398 nan 8.270 nan 0.000 0.568 130 F N 1.707 121.217 119.950 -0.734 0.000 2.270 130 F HA 0.138 4.656 4.527 -0.015 0.000 0.295 130 F C -1.393 174.229 175.800 -0.295 0.000 1.087 130 F CA -0.322 57.384 58.000 -0.491 0.000 1.365 130 F CB -0.779 37.741 39.000 -0.799 0.000 1.056 130 F HN -0.195 nan 8.300 nan 0.000 0.506 131 P HA 0.076 nan 4.420 nan 0.000 0.260 131 P C 0.680 177.953 177.300 -0.045 0.000 1.185 131 P CA 1.519 64.576 63.100 -0.072 0.000 0.763 131 P CB 0.176 31.830 31.700 -0.077 0.000 0.776 132 G N 3.016 111.810 108.800 -0.010 0.000 2.168 132 G HA2 -0.392 3.560 3.960 -0.015 0.000 0.263 132 G HA3 -0.392 3.560 3.960 -0.015 0.000 0.263 132 G C 1.119 176.016 174.900 -0.005 0.000 0.977 132 G CA 0.340 45.437 45.100 -0.005 0.000 0.659 132 G HN 0.693 nan 8.290 nan 0.000 0.533 133 C N -1.336 117.967 119.300 0.006 0.000 2.437 133 C HA 0.493 4.944 4.460 -0.015 0.000 0.283 133 C C 2.303 177.281 174.990 -0.020 0.000 1.424 133 C CA 1.266 60.288 59.018 0.007 0.000 1.782 133 C CB -0.664 27.113 27.740 0.062 0.000 1.833 133 C HN 0.483 nan 8.230 nan 0.000 0.532 134 M N 0.236 119.832 119.600 -0.007 0.000 2.419 134 M HA 0.210 4.681 4.480 -0.015 0.000 0.252 134 M C 0.441 176.726 176.300 -0.025 0.000 1.143 134 M CA -0.191 55.097 55.300 -0.020 0.000 0.985 134 M CB -0.085 32.509 32.600 -0.009 0.000 1.489 134 M HN 0.078 nan 8.290 nan 0.000 0.484 135 K N 1.171 121.558 120.400 -0.022 0.000 2.524 135 K HA 0.143 4.454 4.320 -0.015 0.000 0.279 135 K C 1.145 177.719 176.600 -0.043 0.000 0.993 135 K CA 1.552 57.822 56.287 -0.029 0.000 1.030 135 K CB 0.090 32.576 32.500 -0.024 0.000 0.891 135 K HN 0.427 nan 8.250 nan 0.000 0.488 136 G N 3.032 111.793 108.800 -0.065 0.000 2.184 136 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.264 136 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.264 136 G C -0.046 174.820 174.900 -0.056 0.000 0.975 136 G CA 0.553 45.610 45.100 -0.071 0.000 0.642 136 G HN 0.594 nan 8.290 nan 0.000 0.536 137 R N -0.529 119.940 120.500 -0.051 0.000 2.919 137 R HA 0.630 4.961 4.340 -0.015 0.000 0.260 137 R C -0.570 175.715 176.300 -0.025 0.000 1.067 137 R CA -0.556 55.537 56.100 -0.011 0.000 1.003 137 R CB 1.079 31.378 30.300 -0.001 0.000 1.192 137 R HN 0.105 nan 8.270 nan 0.000 0.488 138 T N 2.149 116.694 114.554 -0.015 0.000 2.817 138 T HA 0.205 4.546 4.350 -0.015 0.000 0.293 138 T C 0.053 174.615 174.700 -0.230 0.000 0.964 138 T CA -0.250 61.762 62.100 -0.147 0.000 1.085 138 T CB 0.639 69.269 68.868 -0.398 0.000 0.921 138 T HN 0.329 nan 8.240 nan 0.000 0.502 139 M N 5.003 124.499 119.600 -0.174 0.000 2.108 139 M HA 0.336 4.807 4.480 -0.015 0.000 0.347 139 M C -1.473 174.725 176.300 -0.170 0.000 1.326 139 M CA -0.561 54.676 55.300 -0.106 0.000 1.126 139 M CB 0.049 32.605 32.600 -0.074 0.000 1.606 139 M HN 0.567 nan 8.290 nan 0.000 0.462 140 Y N 3.745 124.090 120.300 0.075 0.000 2.304 140 Y HA 0.403 4.945 4.550 -0.014 0.000 0.328 140 Y C -0.032 175.923 175.900 0.091 0.000 1.123 140 Y CA -0.552 57.605 58.100 0.094 0.000 1.218 140 Y CB 1.043 39.529 38.460 0.043 0.000 1.207 140 Y HN 0.356 nan 8.280 nan 0.000 0.495 141 V N 5.815 125.873 119.914 0.240 0.000 2.334 141 V HA 0.320 4.432 4.120 -0.015 0.000 0.281 141 V C -0.204 176.001 176.094 0.184 0.000 1.016 141 V CA -0.771 61.627 62.300 0.163 0.000 0.832 141 V CB 0.798 32.672 31.823 0.085 0.000 0.999 141 V HN 0.582 nan 8.190 nan 0.000 0.439 142 I N 7.717 128.404 120.570 0.195 0.000 2.337 142 I HA 0.354 4.515 4.170 -0.015 0.000 0.285 142 I C -2.516 173.743 176.117 0.236 0.000 1.041 142 I CA -1.897 59.521 61.300 0.196 0.000 1.199 142 I CB 1.925 40.029 38.000 0.172 0.000 1.370 142 I HN 0.410 nan 8.210 nan 0.000 0.470 143 P HA 0.278 nan 4.420 nan 0.000 0.287 143 P C -1.013 176.363 177.300 0.127 0.000 1.294 143 P CA -0.157 62.974 63.100 0.052 0.000 0.776 143 P CB 0.332 32.018 31.700 -0.023 0.000 0.889 144 F N -0.052 119.890 119.950 -0.014 0.000 2.588 144 F HA 0.797 5.315 4.527 -0.014 0.000 0.314 144 F C -0.602 175.209 175.800 0.018 0.000 1.069 144 F CA -1.360 56.638 58.000 -0.004 0.000 0.931 144 F CB 1.532 40.531 39.000 -0.002 0.000 1.260 144 F HN 0.144 nan 8.300 nan 0.000 0.465 145 S N 3.334 119.130 115.700 0.160 0.000 2.478 145 S HA 0.602 5.063 4.470 -0.015 0.000 0.312 145 S C -0.635 174.096 174.600 0.218 0.000 1.094 145 S CA -0.818 57.442 58.200 0.099 0.000 1.081 145 S CB 0.670 63.894 63.200 0.039 0.000 1.007 145 S HN 0.619 nan 8.310 nan 0.000 0.475 146 M N 4.545 124.306 119.600 0.268 0.000 2.435 146 M HA 0.449 4.920 4.480 -0.015 0.000 0.344 146 M C 0.660 176.971 176.300 0.019 0.000 1.329 146 M CA 0.019 55.429 55.300 0.183 0.000 1.320 146 M CB -0.619 32.199 32.600 0.364 0.000 1.309 146 M HN 0.974 nan 8.290 nan 0.000 0.451 147 G N 4.563 113.330 108.800 -0.055 0.000 2.362 147 G HA2 0.056 4.007 3.960 -0.015 0.000 0.656 147 G HA3 0.056 4.007 3.960 -0.015 0.000 0.656 147 G C -3.463 171.381 174.900 -0.094 0.000 1.376 147 G CA -1.352 43.690 45.100 -0.097 0.000 0.971 147 G HN 0.306 nan 8.290 nan 0.000 0.636 148 P HA 0.301 nan 4.420 nan 0.000 0.265 148 P C 0.476 177.721 177.300 -0.093 0.000 1.187 148 P CA -0.401 62.601 63.100 -0.163 0.000 0.766 148 P CB 0.548 32.119 31.700 -0.214 0.000 0.820 149 L N 3.455 124.632 121.223 -0.077 0.000 2.628 149 L HA 0.177 4.509 4.340 -0.015 0.000 0.274 149 L C 1.450 178.290 176.870 -0.050 0.000 1.209 149 L CA 1.975 56.786 54.840 -0.049 0.000 0.930 149 L CB -1.230 40.804 42.059 -0.043 0.000 1.183 149 L HN 0.793 nan 8.230 nan 0.000 0.492 150 G N 2.387 111.165 108.800 -0.037 0.000 2.179 150 G HA2 -0.295 3.656 3.960 -0.015 0.000 0.260 150 G HA3 -0.295 3.656 3.960 -0.015 0.000 0.260 150 G C 0.517 175.394 174.900 -0.039 0.000 0.977 150 G CA 0.380 45.460 45.100 -0.034 0.000 0.641 150 G HN 1.012 nan 8.290 nan 0.000 0.533 151 S N 1.220 116.893 115.700 -0.046 0.000 2.560 151 S HA 0.449 4.910 4.470 -0.015 0.000 0.284 151 S C 0.191 174.769 174.600 -0.036 0.000 1.327 151 S CA -0.167 58.002 58.200 -0.051 0.000 1.055 151 S CB 1.126 64.288 63.200 -0.063 0.000 0.868 151 S HN 0.176 nan 8.310 nan 0.000 0.506 152 P HA -0.011 nan 4.420 nan 0.000 0.225 152 P C 0.660 177.931 177.300 -0.048 0.000 1.148 152 P CA 0.979 64.054 63.100 -0.043 0.000 0.779 152 P CB 0.023 31.693 31.700 -0.050 0.000 0.780 153 L N -1.894 119.303 121.223 -0.043 0.000 2.808 153 L HA 0.344 4.675 4.340 -0.015 0.000 0.246 153 L C 1.067 177.975 176.870 0.063 0.000 1.153 153 L CA -0.537 54.275 54.840 -0.046 0.000 0.956 153 L CB -0.004 42.009 42.059 -0.077 0.000 1.270 153 L HN -0.173 nan 8.230 nan 0.000 0.528 154 A N 0.953 123.812 122.820 0.064 0.000 2.386 154 A HA 0.394 4.705 4.320 -0.015 0.000 0.248 154 A C -0.012 177.690 177.584 0.196 0.000 1.082 154 A CA 0.151 52.270 52.037 0.137 0.000 0.789 154 A CB 0.330 19.364 19.000 0.056 0.000 1.025 154 A HN 0.201 nan 8.150 nan 0.000 0.490 155 K N 1.263 121.868 120.400 0.342 0.000 2.324 155 K HA 0.579 4.891 4.320 -0.015 0.000 0.253 155 K C -1.262 175.490 176.600 0.252 0.000 0.932 155 K CA -0.229 56.270 56.287 0.354 0.000 0.799 155 K CB 2.058 34.919 32.500 0.601 0.000 1.154 155 K HN 0.631 nan 8.250 nan 0.000 0.425 156 I N 1.293 121.896 120.570 0.055 0.000 2.498 156 I HA 0.426 4.588 4.170 -0.015 0.000 0.301 156 I C 0.521 176.383 176.117 -0.424 0.000 0.984 156 I CA -0.401 60.793 61.300 -0.176 0.000 1.204 156 I CB 1.904 39.836 38.000 -0.114 0.000 1.362 156 I HN 0.703 nan 8.210 nan 0.000 0.471 157 G N 5.721 113.918 108.800 -1.005 0.000 2.658 157 G HA2 0.712 4.663 3.960 -0.015 0.000 0.292 157 G HA3 0.712 4.663 3.960 -0.015 0.000 0.292 157 G C -1.252 173.176 174.900 -0.785 0.000 1.320 157 G CA -0.427 44.040 45.100 -1.054 0.000 0.933 157 G HN 0.294 nan 8.290 nan 0.000 0.476 158 I N 0.737 121.192 120.570 -0.193 0.000 2.418 158 I HA 0.370 4.531 4.170 -0.015 0.000 0.287 158 I C -0.422 175.952 176.117 0.428 0.000 1.008 158 I CA -0.667 60.687 61.300 0.090 0.000 1.104 158 I CB 1.593 39.614 38.000 0.035 0.000 1.264 158 I HN 0.649 nan 8.210 nan 0.000 0.438 159 E N 7.134 127.635 120.200 0.502 0.000 2.151 159 E HA 0.545 4.886 4.350 -0.015 0.000 0.275 159 E C -1.412 175.368 176.600 0.301 0.000 0.936 159 E CA -0.608 56.037 56.400 0.408 0.000 0.777 159 E CB 1.420 31.269 29.700 0.247 0.000 1.108 159 E HN 0.493 nan 8.360 nan 0.000 0.401 160 L N 3.771 125.160 121.223 0.276 0.000 2.289 160 L HA 0.494 4.825 4.340 -0.015 0.000 0.285 160 L C 0.240 177.240 176.870 0.216 0.000 1.049 160 L CA -0.474 54.461 54.840 0.159 0.000 0.804 160 L CB 1.643 43.694 42.059 -0.012 0.000 1.195 160 L HN 0.530 nan 8.230 nan 0.000 0.428 161 T N -0.565 114.128 114.554 0.232 0.000 2.894 161 T HA 0.271 4.612 4.350 -0.015 0.000 0.309 161 T C -0.535 174.331 174.700 0.277 0.000 1.208 161 T CA -0.628 61.650 62.100 0.297 0.000 1.016 161 T CB 1.579 70.651 68.868 0.340 0.000 1.192 161 T HN 0.729 nan 8.240 nan 0.000 0.491 162 D N 1.093 121.615 120.400 0.203 0.000 2.388 162 D HA 0.229 4.860 4.640 -0.015 0.000 0.221 162 D C 0.311 176.736 176.300 0.208 0.000 1.133 162 D CA -0.195 53.917 54.000 0.187 0.000 0.831 162 D CB 0.251 41.076 40.800 0.042 0.000 0.962 162 D HN 0.237 nan 8.370 nan 0.000 0.502 163 S N 0.760 116.579 115.700 0.199 0.000 2.498 163 S HA 0.392 4.854 4.470 -0.015 0.000 0.324 163 S C -1.910 172.645 174.600 -0.075 0.000 1.071 163 S CA -1.548 56.693 58.200 0.068 0.000 1.113 163 S CB 1.520 64.777 63.200 0.095 0.000 0.976 163 S HN -0.241 nan 8.310 nan 0.000 0.462 164 P HA -0.106 nan 4.420 nan 0.000 0.218 164 P C 0.960 178.154 177.300 -0.176 0.000 1.148 164 P CA 0.838 63.721 63.100 -0.362 0.000 0.822 164 P CB -0.093 31.481 31.700 -0.210 0.000 0.784 165 Y N 0.428 120.623 120.300 -0.174 0.000 2.181 165 Y HA -0.206 4.335 4.550 -0.015 0.000 0.288 165 Y C 2.028 177.873 175.900 -0.091 0.000 1.146 165 Y CA 1.339 59.387 58.100 -0.085 0.000 1.164 165 Y CB -0.866 37.575 38.460 -0.032 0.000 0.982 165 Y HN -0.281 nan 8.280 nan 0.000 0.515 166 V N -0.853 119.042 119.914 -0.032 0.000 2.343 166 V HA -0.303 3.808 4.120 -0.015 0.000 0.247 166 V C 2.338 178.299 176.094 -0.222 0.000 1.051 166 V CA 1.644 63.849 62.300 -0.159 0.000 1.036 166 V CB -0.823 30.922 31.823 -0.129 0.000 0.654 166 V HN 0.361 nan 8.190 nan 0.000 0.451 167 V N 0.475 120.255 119.914 -0.223 0.000 2.255 167 V HA -0.307 3.804 4.120 -0.015 0.000 0.247 167 V C 2.742 178.722 176.094 -0.189 0.000 1.051 167 V CA 2.273 64.439 62.300 -0.223 0.000 1.018 167 V CB -1.247 30.356 31.823 -0.367 0.000 0.641 167 V HN 0.566 nan 8.190 nan 0.000 0.445 168 A N -0.375 122.341 122.820 -0.173 0.000 1.902 168 A HA -0.215 4.096 4.320 -0.015 0.000 0.217 168 A C 2.464 179.968 177.584 -0.135 0.000 1.181 168 A CA 2.378 54.395 52.037 -0.033 0.000 0.623 168 A CB -0.730 18.252 19.000 -0.030 0.000 0.818 168 A HN 0.528 nan 8.150 nan 0.000 0.443 169 S N -0.449 115.079 115.700 -0.286 0.000 2.383 169 S HA -0.084 4.377 4.470 -0.015 0.000 0.227 169 S C 1.955 176.398 174.600 -0.261 0.000 1.026 169 S CA 1.421 59.440 58.200 -0.302 0.000 0.981 169 S CB -0.278 62.642 63.200 -0.468 0.000 0.818 169 S HN 0.468 nan 8.310 nan 0.000 0.472 170 M N 1.083 120.524 119.600 -0.265 0.000 2.229 170 M HA 0.004 4.475 4.480 -0.015 0.000 0.264 170 M C 2.181 178.361 176.300 -0.200 0.000 1.063 170 M CA 1.064 56.212 55.300 -0.253 0.000 1.114 170 M CB -0.952 31.493 32.600 -0.257 0.000 1.387 170 M HN 0.281 nan 8.290 nan 0.000 0.420 171 R N 0.546 120.918 120.500 -0.213 0.000 2.120 171 R HA -0.085 4.246 4.340 -0.015 0.000 0.234 171 R C 1.930 178.089 176.300 -0.236 0.000 1.123 171 R CA 1.130 57.082 56.100 -0.247 0.000 0.975 171 R CB -0.077 29.970 30.300 -0.423 0.000 0.866 171 R HN 0.324 nan 8.270 nan 0.000 0.446 172 I N -0.047 120.394 120.570 -0.215 0.000 2.333 172 I HA -0.191 3.970 4.170 -0.015 0.000 0.246 172 I C 1.919 177.960 176.117 -0.126 0.000 1.106 172 I CA 0.748 61.957 61.300 -0.152 0.000 1.411 172 I CB -0.028 37.913 38.000 -0.099 0.000 1.082 172 I HN 0.153 nan 8.210 nan 0.000 0.420 173 M N 0.204 119.719 119.600 -0.142 0.000 2.541 173 M HA 0.098 4.569 4.480 -0.015 0.000 0.252 173 M C 0.939 177.175 176.300 -0.106 0.000 1.125 173 M CA 0.644 55.865 55.300 -0.132 0.000 1.091 173 M CB -0.952 31.538 32.600 -0.182 0.000 1.420 173 M HN 0.329 nan 8.290 nan 0.000 0.486 174 T N -1.515 112.983 114.554 -0.093 0.000 2.864 174 T HA 0.668 5.009 4.350 -0.015 0.000 0.289 174 T C -0.511 174.190 174.700 0.001 0.000 1.082 174 T CA -0.976 61.114 62.100 -0.017 0.000 1.009 174 T CB 2.131 71.010 68.868 0.019 0.000 1.234 174 T HN 0.011 nan 8.240 nan 0.000 0.526 175 R N 1.029 121.556 120.500 0.044 0.000 2.202 175 R HA 0.609 4.940 4.340 -0.015 0.000 0.334 175 R C -0.241 176.094 176.300 0.059 0.000 1.036 175 R CA -0.441 55.673 56.100 0.024 0.000 0.878 175 R CB 0.822 31.125 30.300 0.006 0.000 1.067 175 R HN 0.579 nan 8.270 nan 0.000 0.457 176 M N 2.152 121.768 119.600 0.026 0.000 2.395 176 M HA 0.655 5.127 4.480 -0.015 0.000 0.307 176 M C -0.228 176.086 176.300 0.023 0.000 1.091 176 M CA -0.074 55.255 55.300 0.049 0.000 0.919 176 M CB 1.948 34.553 32.600 0.008 0.000 1.662 176 M HN 0.730 nan 8.290 nan 0.000 0.440 177 G N 2.336 111.158 108.800 0.035 0.000 2.270 177 G HA2 -0.107 3.844 3.960 -0.015 0.000 0.268 177 G HA3 -0.107 3.844 3.960 -0.015 0.000 0.268 177 G C 0.003 174.909 174.900 0.010 0.000 1.312 177 G CA -0.029 45.086 45.100 0.025 0.000 1.050 177 G HN 0.557 nan 8.290 nan 0.000 0.474 178 T N 0.949 115.506 114.554 0.005 0.000 2.788 178 T HA -0.052 4.289 4.350 -0.015 0.000 0.268 178 T C 2.643 177.335 174.700 -0.013 0.000 1.044 178 T CA 2.348 64.444 62.100 -0.007 0.000 1.139 178 T CB -0.398 68.466 68.868 -0.006 0.000 0.867 178 T HN 0.520 nan 8.240 nan 0.000 0.454 179 S N 0.731 116.425 115.700 -0.011 0.000 2.419 179 S HA -0.070 4.391 4.470 -0.015 0.000 0.233 179 S C 2.232 176.819 174.600 -0.021 0.000 1.016 179 S CA 0.593 58.784 58.200 -0.015 0.000 0.974 179 S CB -0.369 62.823 63.200 -0.014 0.000 0.786 179 S HN 0.302 nan 8.310 nan 0.000 0.492 180 V N 1.804 121.705 119.914 -0.021 0.000 2.379 180 V HA -0.098 4.014 4.120 -0.015 0.000 0.245 180 V C 2.118 178.181 176.094 -0.052 0.000 1.044 180 V CA 1.295 63.575 62.300 -0.033 0.000 1.036 180 V CB -0.647 31.159 31.823 -0.027 0.000 0.664 180 V HN 0.423 nan 8.190 nan 0.000 0.453 181 L N -0.134 121.057 121.223 -0.054 0.000 2.079 181 L HA -0.231 4.101 4.340 -0.015 0.000 0.210 181 L C 2.593 179.433 176.870 -0.050 0.000 1.081 181 L CA 1.794 56.594 54.840 -0.068 0.000 0.752 181 L CB -0.604 41.418 42.059 -0.061 0.000 0.896 181 L HN 0.423 nan 8.230 nan 0.000 0.433 182 E N -0.043 120.136 120.200 -0.035 0.000 2.072 182 E HA -0.185 4.156 4.350 -0.015 0.000 0.191 182 E C 2.302 178.887 176.600 -0.025 0.000 0.985 182 E CA 1.072 57.456 56.400 -0.026 0.000 0.801 182 E CB -0.185 29.503 29.700 -0.021 0.000 0.750 182 E HN 0.508 nan 8.360 nan 0.000 0.452 183 A N 1.218 124.022 122.820 -0.027 0.000 1.969 183 A HA -0.129 4.182 4.320 -0.015 0.000 0.218 183 A C 2.152 179.723 177.584 -0.022 0.000 1.169 183 A CA 0.837 52.859 52.037 -0.024 0.000 0.635 183 A CB -0.384 18.601 19.000 -0.025 0.000 0.810 183 A HN 0.213 nan 8.150 nan 0.000 0.445 184 L N -0.724 120.479 121.223 -0.032 0.000 2.027 184 L HA 0.195 4.527 4.340 -0.015 0.000 0.206 184 L C 1.746 178.611 176.870 -0.008 0.000 1.074 184 L CA 1.966 56.791 54.840 -0.025 0.000 0.745 184 L CB -1.176 40.844 42.059 -0.065 0.000 0.898 184 L HN 0.702 nan 8.230 nan 0.000 0.433 185 G N -0.560 108.230 108.800 -0.017 0.000 2.634 185 G HA2 -0.418 3.533 3.960 -0.015 0.000 0.309 185 G HA3 -0.418 3.533 3.960 -0.015 0.000 0.309 185 G C 0.524 175.432 174.900 0.012 0.000 1.265 185 G CA 0.511 45.608 45.100 -0.005 0.000 0.998 185 G HN 0.398 nan 8.290 nan 0.000 0.551 186 D N 2.302 122.716 120.400 0.023 0.000 2.336 186 D HA 0.350 4.981 4.640 -0.015 0.000 0.228 186 D C 1.421 177.757 176.300 0.060 0.000 1.120 186 D CA 0.939 54.965 54.000 0.043 0.000 0.839 186 D CB -0.392 40.426 40.800 0.030 0.000 0.932 186 D HN 0.673 nan 8.370 nan 0.000 0.509 187 G N 0.135 108.971 108.800 0.061 0.000 2.651 187 G HA2 0.140 4.092 3.960 -0.015 0.000 0.260 187 G HA3 0.140 4.092 3.960 -0.015 0.000 0.260 187 G C 0.203 175.168 174.900 0.109 0.000 1.216 187 G CA -0.489 44.647 45.100 0.060 0.000 0.913 187 G HN 0.014 nan 8.290 nan 0.000 0.535 188 E N -0.903 119.321 120.200 0.040 0.000 2.373 188 E HA 0.427 4.768 4.350 -0.015 0.000 0.263 188 E C -0.829 175.790 176.600 0.032 0.000 1.073 188 E CA 0.165 56.537 56.400 -0.046 0.000 0.894 188 E CB 1.022 30.658 29.700 -0.106 0.000 1.008 188 E HN 0.375 nan 8.360 nan 0.000 0.420 189 F N -0.505 119.352 119.950 -0.154 0.000 2.613 189 F HA 0.464 4.982 4.527 -0.015 0.000 0.310 189 F C -0.895 174.722 175.800 -0.305 0.000 1.085 189 F CA -1.590 56.269 58.000 -0.235 0.000 0.945 189 F CB 0.391 39.235 39.000 -0.260 0.000 1.298 189 F HN 0.235 nan 8.300 nan 0.000 0.455 190 I N 2.761 123.156 120.570 -0.291 0.000 2.533 190 I HA 0.233 4.395 4.170 -0.015 0.000 0.284 190 I C -0.363 175.582 176.117 -0.287 0.000 1.109 190 I CA -0.020 61.039 61.300 -0.401 0.000 1.412 190 I CB 0.524 38.054 38.000 -0.784 0.000 1.396 190 I HN 0.599 nan 8.210 nan 0.000 0.543 191 K N 7.080 127.246 120.400 -0.390 0.000 2.284 191 K HA 0.371 4.683 4.320 -0.015 0.000 0.287 191 K C -1.210 175.323 176.600 -0.112 0.000 1.081 191 K CA -0.382 55.561 56.287 -0.572 0.000 0.910 191 K CB 0.349 32.331 32.500 -0.862 0.000 1.088 191 K HN 0.564 nan 8.250 nan 0.000 0.478 192 C N 4.403 123.819 119.300 0.193 0.000 2.319 192 C HA 0.481 4.932 4.460 -0.015 0.000 0.323 192 C C -0.826 174.431 174.990 0.446 0.000 1.277 192 C CA -1.085 58.114 59.018 0.302 0.000 1.517 192 C CB 0.047 27.966 27.740 0.299 0.000 2.206 192 C HN 0.666 nan 8.230 nan 0.000 0.486 193 L N 4.713 126.145 121.223 0.347 0.000 2.356 193 L HA 0.616 4.947 4.340 -0.015 0.000 0.277 193 L C -0.605 176.481 176.870 0.359 0.000 0.996 193 L CA 0.160 55.178 54.840 0.297 0.000 0.822 193 L CB 0.758 42.915 42.059 0.164 0.000 1.256 193 L HN 0.840 nan 8.230 nan 0.000 0.413 194 H N 3.348 122.579 119.070 0.269 0.000 2.679 194 H HA 0.655 5.202 4.556 -0.015 0.000 0.360 194 H C -1.873 173.614 175.328 0.264 0.000 1.105 194 H CA -0.358 55.856 56.048 0.278 0.000 1.196 194 H CB 2.098 31.955 29.762 0.158 0.000 1.636 194 H HN 0.672 nan 8.280 nan 0.000 0.531 195 S N 3.344 118.738 115.700 -0.510 0.000 2.541 195 S HA 0.203 4.665 4.470 -0.015 0.000 0.280 195 S C 1.110 175.139 174.600 -0.952 0.000 1.112 195 S CA -0.218 57.618 58.200 -0.606 0.000 0.925 195 S CB 1.204 64.247 63.200 -0.262 0.000 1.067 195 S HN 0.573 nan 8.310 nan 0.000 0.479 196 V N 2.171 121.675 119.914 -0.685 0.000 2.913 196 V HA 0.299 4.410 4.120 -0.015 0.000 0.260 196 V C 1.478 177.150 176.094 -0.704 0.000 1.098 196 V CA 1.336 63.308 62.300 -0.546 0.000 1.121 196 V CB -1.472 30.141 31.823 -0.351 0.000 0.714 196 V HN 1.922 nan 8.190 nan 0.000 0.487 197 G N -0.788 107.499 108.800 -0.855 0.000 2.171 197 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.238 197 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.238 197 G C -0.026 174.664 174.900 -0.349 0.000 1.039 197 G CA -0.040 44.482 45.100 -0.963 0.000 0.759 197 G HN 0.887 nan 8.290 nan 0.000 0.501 198 C N 1.997 121.146 119.300 -0.251 0.000 3.414 198 C HA 0.423 4.874 4.460 -0.015 0.000 0.208 198 C C -1.376 173.555 174.990 -0.098 0.000 1.422 198 C CA -1.468 57.466 59.018 -0.140 0.000 1.437 198 C CB 0.467 28.124 27.740 -0.139 0.000 1.850 198 C HN 0.508 nan 8.230 nan 0.000 0.481 199 P HA 0.112 nan 4.420 nan 0.000 0.268 199 P C -0.618 176.658 177.300 -0.040 0.000 1.208 199 P CA 0.553 63.623 63.100 -0.050 0.000 0.777 199 P CB 0.990 32.670 31.700 -0.034 0.000 0.875 200 L N 3.735 124.937 121.223 -0.034 0.000 2.334 200 L HA 0.407 4.739 4.340 -0.015 0.000 0.277 200 L C -1.590 175.266 176.870 -0.024 0.000 1.075 200 L CA -2.185 52.639 54.840 -0.027 0.000 0.804 200 L CB 0.631 42.677 42.059 -0.022 0.000 1.174 200 L HN 0.289 nan 8.230 nan 0.000 0.438 201 P HA 0.160 nan 4.420 nan 0.000 0.275 201 P C -0.610 176.680 177.300 -0.017 0.000 1.228 201 P CA -0.458 62.632 63.100 -0.015 0.000 0.786 201 P CB 0.771 32.464 31.700 -0.011 0.000 0.927 202 L N 2.925 124.138 121.223 -0.016 0.000 2.540 202 L HA -0.007 4.325 4.340 -0.015 0.000 0.276 202 L C 1.786 178.648 176.870 -0.014 0.000 1.212 202 L CA 0.403 55.232 54.840 -0.018 0.000 0.893 202 L CB -0.014 42.036 42.059 -0.016 0.000 1.138 202 L HN 0.425 nan 8.230 nan 0.000 0.491 203 K N 2.371 122.763 120.400 -0.015 0.000 2.314 203 K HA 0.110 4.421 4.320 -0.015 0.000 0.198 203 K C 0.141 176.737 176.600 -0.006 0.000 1.045 203 K CA 0.671 56.952 56.287 -0.010 0.000 0.988 203 K CB 0.355 32.849 32.500 -0.010 0.000 0.783 203 K HN 0.492 nan 8.250 nan 0.000 0.484 204 K N 0.691 121.087 120.400 -0.007 0.000 2.443 204 K HA 0.337 4.648 4.320 -0.015 0.000 0.251 204 K C -2.801 173.800 176.600 0.001 0.000 0.972 204 K CA -2.119 54.167 56.287 -0.001 0.000 0.833 204 K CB 1.789 34.289 32.500 0.001 0.000 1.317 204 K HN -0.266 nan 8.250 nan 0.000 0.441 205 P HA 0.012 nan 4.420 nan 0.000 0.268 205 P C -1.146 176.163 177.300 0.014 0.000 1.204 205 P CA -0.405 62.701 63.100 0.010 0.000 0.768 205 P CB 0.362 32.069 31.700 0.012 0.000 0.842 206 L N 5.065 126.297 121.223 0.016 0.000 2.278 206 L HA 0.219 4.550 4.340 -0.015 0.000 0.287 206 L C -0.689 176.206 176.870 0.042 0.000 1.072 206 L CA -0.142 54.713 54.840 0.025 0.000 0.819 206 L CB 0.734 42.803 42.059 0.016 0.000 1.176 206 L HN 0.070 nan 8.230 nan 0.000 0.435 207 V N 6.082 126.036 119.914 0.067 0.000 2.370 207 V HA 0.307 4.418 4.120 -0.015 0.000 0.279 207 V C 0.577 176.733 176.094 0.102 0.000 1.029 207 V CA -0.541 61.800 62.300 0.068 0.000 0.870 207 V CB 0.791 32.651 31.823 0.061 0.000 0.984 207 V HN 0.963 nan 8.190 nan 0.000 0.451 208 N N 4.387 123.128 118.700 0.069 0.000 2.725 208 N HA -0.216 4.515 4.740 -0.015 0.000 0.249 208 N C 0.352 175.949 175.510 0.144 0.000 1.103 208 N CA 0.510 53.608 53.050 0.080 0.000 0.707 208 N CB -0.872 37.644 38.487 0.048 0.000 1.043 208 N HN 0.851 nan 8.380 nan 0.000 0.553 209 N N -1.984 116.788 118.700 0.120 0.000 2.708 209 N HA -0.215 4.516 4.740 -0.015 0.000 0.249 209 N C -1.154 174.458 175.510 0.170 0.000 1.097 209 N CA 1.335 54.452 53.050 0.111 0.000 0.710 209 N CB -0.874 37.668 38.487 0.092 0.000 1.032 209 N HN 0.627 nan 8.380 nan 0.000 0.551 210 W N 1.117 122.404 121.300 -0.021 0.000 2.413 210 W HA 0.585 5.238 4.660 -0.012 0.000 0.308 210 W C -0.395 176.101 176.519 -0.037 0.000 0.997 210 W CA -0.800 56.523 57.345 -0.037 0.000 1.447 210 W CB 0.625 30.063 29.460 -0.036 0.000 1.263 210 W HN 0.098 nan 8.180 nan 0.000 0.416 211 A N 5.271 127.863 122.820 -0.380 0.000 2.492 211 A HA 0.475 4.786 4.320 -0.015 0.000 0.254 211 A C 0.012 177.372 177.584 -0.373 0.000 1.091 211 A CA 0.678 52.531 52.037 -0.307 0.000 0.768 211 A CB -0.379 18.448 19.000 -0.289 0.000 1.028 211 A HN 0.902 nan 8.150 nan 0.000 0.498 212 C N 0.466 119.668 119.300 -0.163 0.000 3.275 212 C HA 0.734 5.185 4.460 -0.015 0.000 0.340 212 C C -0.722 174.219 174.990 -0.082 0.000 1.366 212 C CA -1.023 57.934 59.018 -0.103 0.000 1.227 212 C CB 0.838 28.644 27.740 0.110 0.000 1.512 212 C HN 0.911 nan 8.230 nan 0.000 0.461 213 N N 0.752 119.397 118.700 -0.091 0.000 2.727 213 N HA 0.421 5.152 4.740 -0.015 0.000 0.252 213 N C -2.235 173.292 175.510 0.027 0.000 1.283 213 N CA -1.271 51.750 53.050 -0.048 0.000 0.782 213 N CB 1.437 39.858 38.487 -0.110 0.000 1.199 213 N HN 0.517 nan 8.380 nan 0.000 0.520 214 P HA -0.125 nan 4.420 nan 0.000 0.215 214 P C 0.532 177.876 177.300 0.073 0.000 1.153 214 P CA 1.240 64.381 63.100 0.069 0.000 0.853 214 P CB 0.354 32.093 31.700 0.065 0.000 0.788 215 E N -0.851 119.388 120.200 0.065 0.000 2.150 215 E HA -0.066 4.275 4.350 -0.015 0.000 0.193 215 E C 1.478 178.126 176.600 0.080 0.000 0.985 215 E CA 0.851 57.288 56.400 0.062 0.000 0.814 215 E CB -0.609 29.119 29.700 0.046 0.000 0.752 215 E HN 0.256 nan 8.360 nan 0.000 0.466 216 L N 0.464 121.758 121.223 0.119 0.000 2.667 216 L HA 0.167 4.499 4.340 -0.015 0.000 0.232 216 L C 0.178 177.200 176.870 0.252 0.000 1.138 216 L CA -0.261 54.676 54.840 0.163 0.000 0.921 216 L CB 0.218 42.402 42.059 0.209 0.000 1.180 216 L HN -0.081 nan 8.230 nan 0.000 0.487 217 T N 2.272 116.943 114.554 0.195 0.000 2.908 217 T HA 0.236 4.577 4.350 -0.015 0.000 0.301 217 T C -0.410 174.420 174.700 0.218 0.000 1.019 217 T CA 0.636 62.860 62.100 0.207 0.000 1.152 217 T CB 0.737 69.694 68.868 0.149 0.000 0.966 217 T HN -0.018 nan 8.240 nan 0.000 0.540 218 L N 5.067 126.455 121.223 0.275 0.000 2.588 218 L HA 0.551 4.882 4.340 -0.015 0.000 0.263 218 L C -1.837 175.218 176.870 0.308 0.000 0.935 218 L CA -0.417 54.585 54.840 0.271 0.000 0.891 218 L CB 1.571 43.796 42.059 0.276 0.000 1.318 218 L HN 0.507 nan 8.230 nan 0.000 0.409 219 I N 5.016 125.738 120.570 0.253 0.000 2.390 219 I HA 0.793 4.954 4.170 -0.015 0.000 0.283 219 I C 0.096 176.283 176.117 0.117 0.000 1.016 219 I CA -0.084 61.339 61.300 0.204 0.000 1.151 219 I CB 1.626 39.760 38.000 0.223 0.000 1.293 219 I HN 0.701 nan 8.210 nan 0.000 0.458 220 A N 5.018 127.830 122.820 -0.014 0.000 2.355 220 A HA 0.892 5.203 4.320 -0.015 0.000 0.324 220 A C -1.137 176.197 177.584 -0.417 0.000 1.117 220 A CA -0.519 51.434 52.037 -0.140 0.000 0.785 220 A CB 0.591 19.424 19.000 -0.278 0.000 1.254 220 A HN 0.695 nan 8.150 nan 0.000 0.453 221 H N 0.338 119.343 119.070 -0.108 0.000 2.667 221 H HA 0.593 5.140 4.556 -0.015 0.000 0.353 221 H C -1.422 173.833 175.328 -0.121 0.000 1.072 221 H CA -0.464 55.556 56.048 -0.047 0.000 1.214 221 H CB 1.435 31.227 29.762 0.050 0.000 1.600 221 H HN 0.385 nan 8.280 nan 0.000 0.527 222 L N 5.264 126.476 121.223 -0.018 0.000 2.433 222 L HA 0.307 4.638 4.340 -0.015 0.000 0.256 222 L C -1.829 175.040 176.870 -0.000 0.000 1.063 222 L CA -1.246 53.555 54.840 -0.065 0.000 0.922 222 L CB 1.538 43.505 42.059 -0.153 0.000 1.238 222 L HN 0.523 nan 8.230 nan 0.000 0.466 223 P HA -0.102 nan 4.420 nan 0.000 0.217 223 P C 0.754 178.061 177.300 0.011 0.000 1.151 223 P CA 1.108 64.238 63.100 0.050 0.000 0.828 223 P CB 0.473 32.211 31.700 0.063 0.000 0.788 224 D N 0.104 120.504 120.400 -0.000 0.000 2.123 224 D HA -0.143 4.488 4.640 -0.015 0.000 0.196 224 D C 1.925 178.202 176.300 -0.038 0.000 0.992 224 D CA 1.141 55.131 54.000 -0.017 0.000 0.833 224 D CB -0.191 40.604 40.800 -0.009 0.000 0.954 224 D HN 0.227 nan 8.370 nan 0.000 0.455 225 R N 0.162 120.634 120.500 -0.047 0.000 2.299 225 R HA 0.126 4.457 4.340 -0.015 0.000 0.197 225 R C 0.132 176.368 176.300 -0.105 0.000 0.971 225 R CA -0.048 56.007 56.100 -0.075 0.000 1.030 225 R CB 0.239 30.494 30.300 -0.077 0.000 0.932 225 R HN 0.088 nan 8.270 nan 0.000 0.477 226 R N 1.157 121.611 120.500 -0.076 0.000 3.267 226 R HA -0.183 4.148 4.340 -0.015 0.000 0.254 226 R C -1.168 175.057 176.300 -0.126 0.000 0.993 226 R CA 0.800 56.848 56.100 -0.086 0.000 0.670 226 R CB -1.838 28.376 30.300 -0.142 0.000 1.125 226 R HN 0.395 nan 8.270 nan 0.000 0.434 227 E N 0.395 120.550 120.200 -0.074 0.000 2.266 227 E HA 0.556 4.897 4.350 -0.015 0.000 0.268 227 E C -0.375 176.212 176.600 -0.022 0.000 0.879 227 E CA -0.893 55.465 56.400 -0.071 0.000 0.762 227 E CB 2.080 31.733 29.700 -0.078 0.000 1.199 227 E HN 0.124 nan 8.360 nan 0.000 0.422 228 I N 3.416 123.990 120.570 0.008 0.000 2.465 228 I HA 0.448 4.609 4.170 -0.015 0.000 0.291 228 I C -0.730 175.414 176.117 0.046 0.000 1.014 228 I CA -0.606 60.687 61.300 -0.012 0.000 1.093 228 I CB 1.424 39.455 38.000 0.052 0.000 1.267 228 I HN 0.351 nan 8.210 nan 0.000 0.431 229 I N 4.869 125.458 120.570 0.032 0.000 2.497 229 I HA 0.294 4.455 4.170 -0.015 0.000 0.284 229 I C -0.536 175.780 176.117 0.332 0.000 1.060 229 I CA -0.235 61.182 61.300 0.196 0.000 1.071 229 I CB 1.980 40.130 38.000 0.249 0.000 1.216 229 I HN 0.451 nan 8.210 nan 0.000 0.442 230 S N 6.674 122.648 115.700 0.457 0.000 2.561 230 S HA 0.676 5.137 4.470 -0.015 0.000 0.303 230 S C -1.373 173.573 174.600 0.576 0.000 1.110 230 S CA -0.367 58.113 58.200 0.468 0.000 1.034 230 S CB 1.030 64.460 63.200 0.382 0.000 1.010 230 S HN 0.400 nan 8.310 nan 0.000 0.482 231 F N 3.691 123.799 119.950 0.263 0.000 2.529 231 F HA 0.663 5.181 4.527 -0.015 0.000 0.320 231 F C 0.918 176.711 175.800 -0.011 0.000 1.118 231 F CA 0.578 58.568 58.000 -0.017 0.000 0.915 231 F CB 1.725 40.591 39.000 -0.223 0.000 1.161 231 F HN 0.852 nan 8.300 nan 0.000 0.445 232 G N 2.673 111.121 108.800 -0.587 0.000 2.213 232 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.236 232 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.236 232 G C -0.090 174.757 174.900 -0.088 0.000 0.991 232 G CA 0.141 45.005 45.100 -0.394 0.000 0.629 232 G HN 1.035 nan 8.290 nan 0.000 0.517 233 S N -0.396 115.348 115.700 0.073 0.000 2.500 233 S HA 0.656 5.117 4.470 -0.015 0.000 0.301 233 S C 1.156 175.943 174.600 0.312 0.000 1.092 233 S CA 0.698 59.026 58.200 0.213 0.000 1.030 233 S CB 1.575 64.929 63.200 0.257 0.000 1.031 233 S HN 1.295 nan 8.310 nan 0.000 0.483 234 G N 2.203 111.203 108.800 0.335 0.000 2.887 234 G HA2 0.090 4.041 3.960 -0.015 0.000 0.211 234 G HA3 0.090 4.041 3.960 -0.015 0.000 0.211 234 G C 0.172 175.345 174.900 0.454 0.000 1.152 234 G CA -0.145 45.136 45.100 0.303 0.000 0.769 234 G HN 0.739 nan 8.290 nan 0.000 0.541 235 Y N 2.214 122.735 120.300 0.369 0.000 2.811 235 Y HA 0.264 4.807 4.550 -0.011 0.000 0.334 235 Y C 1.594 177.627 175.900 0.222 0.000 1.247 235 Y CA -0.014 58.260 58.100 0.290 0.000 1.526 235 Y CB 1.116 39.686 38.460 0.183 0.000 1.284 235 Y HN -0.043 nan 8.280 nan 0.000 0.586 236 G N 3.874 112.255 108.800 -0.700 0.000 2.442 236 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.219 236 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.219 236 G C 1.589 176.040 174.900 -0.750 0.000 1.141 236 G CA 0.675 45.311 45.100 -0.773 0.000 0.763 236 G HN 1.000 nan 8.290 nan 0.000 0.554 237 G N 0.426 108.738 108.800 -0.814 0.000 2.448 237 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.219 237 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.219 237 G C 1.581 176.524 174.900 0.072 0.000 1.127 237 G CA 1.042 46.067 45.100 -0.125 0.000 0.766 237 G HN 0.598 nan 8.290 nan 0.000 0.552 238 N N -0.343 118.433 118.700 0.128 0.000 2.356 238 N HA 0.033 4.764 4.740 -0.015 0.000 0.178 238 N C 1.998 177.552 175.510 0.074 0.000 1.075 238 N CA 0.779 53.937 53.050 0.178 0.000 0.889 238 N CB 0.328 38.982 38.487 0.278 0.000 0.999 238 N HN 0.411 nan 8.380 nan 0.000 0.464 239 S N -0.149 115.498 115.700 -0.089 0.000 2.554 239 S HA 0.217 4.678 4.470 -0.015 0.000 0.227 239 S C 0.439 174.835 174.600 -0.340 0.000 1.050 239 S CA -0.441 57.562 58.200 -0.328 0.000 0.927 239 S CB 0.026 62.952 63.200 -0.457 0.000 0.859 239 S HN 0.024 nan 8.310 nan 0.000 0.494 240 L N 3.104 124.149 121.223 -0.297 0.000 2.375 240 L HA 0.385 4.716 4.340 -0.015 0.000 0.276 240 L C 0.773 177.507 176.870 -0.225 0.000 1.162 240 L CA -0.295 54.351 54.840 -0.324 0.000 0.991 240 L CB 0.414 42.222 42.059 -0.418 0.000 1.315 240 L HN 0.257 nan 8.230 nan 0.000 0.431 241 L N 1.792 122.900 121.223 -0.192 0.000 2.395 241 L HA -0.001 4.330 4.340 -0.015 0.000 0.218 241 L C 2.353 179.257 176.870 0.056 0.000 1.130 241 L CA 0.722 55.546 54.840 -0.026 0.000 0.826 241 L CB -0.338 41.751 42.059 0.051 0.000 0.941 241 L HN 0.756 nan 8.230 nan 0.000 0.451 242 G N 0.138 108.843 108.800 -0.158 0.000 2.484 242 G HA2 -0.205 3.746 3.960 -0.015 0.000 0.218 242 G HA3 -0.205 3.746 3.960 -0.015 0.000 0.218 242 G C 1.574 176.615 174.900 0.234 0.000 1.130 242 G CA 0.392 45.575 45.100 0.137 0.000 0.784 242 G HN 0.285 nan 8.290 nan 0.000 0.543 243 K N -0.018 120.407 120.400 0.041 0.000 2.165 243 K HA 0.105 4.416 4.320 -0.015 0.000 0.213 243 K C 2.360 178.977 176.600 0.027 0.000 1.036 243 K CA 0.215 56.498 56.287 -0.007 0.000 0.981 243 K CB -0.026 32.395 32.500 -0.133 0.000 1.059 243 K HN -0.151 nan 8.250 nan 0.000 0.457 244 K N 0.759 121.158 120.400 -0.002 0.000 2.031 244 K HA -0.056 4.255 4.320 -0.015 0.000 0.205 244 K C 2.371 179.079 176.600 0.180 0.000 1.049 244 K CA 1.204 57.486 56.287 -0.009 0.000 0.939 244 K CB -0.819 31.729 32.500 0.081 0.000 0.717 244 K HN 0.367 nan 8.250 nan 0.000 0.438 245 C N 0.643 120.120 119.300 0.295 0.000 2.436 245 C HA -0.105 4.346 4.460 -0.015 0.000 0.277 245 C C 2.597 177.878 174.990 0.485 0.000 1.241 245 C CA 0.410 59.718 59.018 0.482 0.000 1.721 245 C CB -0.919 27.058 27.740 0.395 0.000 2.043 245 C HN 0.378 nan 8.230 nan 0.000 0.472 246 F N 1.915 122.026 119.950 0.268 0.000 2.123 246 F HA 0.236 4.754 4.527 -0.015 0.000 0.289 246 F C 2.339 178.345 175.800 0.343 0.000 1.099 246 F CA 1.407 59.586 58.000 0.299 0.000 1.234 246 F CB -0.907 38.303 39.000 0.349 0.000 1.034 246 F HN 0.094 nan 8.300 nan 0.000 0.479 247 A N -0.163 122.798 122.820 0.235 0.000 2.167 247 A HA 0.100 4.411 4.320 -0.015 0.000 0.214 247 A C 2.035 179.812 177.584 0.322 0.000 1.151 247 A CA 1.184 53.397 52.037 0.292 0.000 0.735 247 A CB -0.649 18.505 19.000 0.258 0.000 0.802 247 A HN 0.498 nan 8.150 nan 0.000 0.467 248 L N -2.252 119.065 121.223 0.155 0.000 2.435 248 L HA 0.127 4.458 4.340 -0.015 0.000 0.195 248 L C 2.684 179.626 176.870 0.120 0.000 1.072 248 L CA 0.196 55.104 54.840 0.113 0.000 0.833 248 L CB -0.397 41.622 42.059 -0.067 0.000 1.081 248 L HN 0.200 nan 8.230 nan 0.000 0.485 249 R N 0.308 120.883 120.500 0.126 0.000 2.055 249 R HA -0.029 4.302 4.340 -0.015 0.000 0.228 249 R C 2.199 178.565 176.300 0.109 0.000 1.143 249 R CA 1.071 57.222 56.100 0.085 0.000 0.945 249 R CB -0.207 30.024 30.300 -0.115 0.000 0.841 249 R HN 0.177 nan 8.270 nan 0.000 0.429 250 I N 1.190 121.863 120.570 0.171 0.000 2.179 250 I HA -0.212 3.949 4.170 -0.015 0.000 0.242 250 I C 2.562 178.680 176.117 0.001 0.000 1.088 250 I CA 1.438 62.835 61.300 0.163 0.000 1.357 250 I CB -1.296 36.928 38.000 0.374 0.000 1.051 250 I HN 0.175 nan 8.210 nan 0.000 0.409 251 A N 1.052 123.805 122.820 -0.112 0.000 1.969 251 A HA -0.180 4.132 4.320 -0.015 0.000 0.218 251 A C 2.522 179.870 177.584 -0.393 0.000 1.169 251 A CA 2.035 53.878 52.037 -0.324 0.000 0.635 251 A CB -0.740 18.040 19.000 -0.367 0.000 0.810 251 A HN 0.571 nan 8.150 nan 0.000 0.445 252 S N -0.073 115.561 115.700 -0.110 0.000 2.382 252 S HA -0.223 4.238 4.470 -0.015 0.000 0.228 252 S C 2.040 176.607 174.600 -0.056 0.000 1.027 252 S CA 1.310 59.520 58.200 0.017 0.000 0.991 252 S CB -0.454 62.945 63.200 0.332 0.000 0.823 252 S HN 0.656 nan 8.310 nan 0.000 0.469 253 R N 0.986 121.448 120.500 -0.064 0.000 2.073 253 R HA 0.128 4.459 4.340 -0.015 0.000 0.229 253 R C 2.356 178.392 176.300 -0.442 0.000 1.120 253 R CA 1.152 57.067 56.100 -0.308 0.000 0.967 253 R CB -0.445 29.806 30.300 -0.080 0.000 0.862 253 R HN 0.460 nan 8.270 nan 0.000 0.436 254 L N 0.491 121.494 121.223 -0.367 0.000 2.042 254 L HA -0.157 4.174 4.340 -0.015 0.000 0.210 254 L C 2.747 179.223 176.870 -0.657 0.000 1.076 254 L CA 1.413 56.031 54.840 -0.371 0.000 0.749 254 L CB -0.643 41.285 42.059 -0.219 0.000 0.893 254 L HN 0.337 nan 8.230 nan 0.000 0.432 255 A N -0.098 122.015 122.820 -1.179 0.000 1.908 255 A HA -0.250 4.061 4.320 -0.015 0.000 0.218 255 A C 2.441 179.496 177.584 -0.881 0.000 1.181 255 A CA 1.873 52.862 52.037 -1.747 0.000 0.627 255 A CB -0.494 17.509 19.000 -1.662 0.000 0.818 255 A HN 0.288 nan 8.150 nan 0.000 0.445 256 K N 0.057 119.955 120.400 -0.837 0.000 2.063 256 K HA -0.200 4.112 4.320 -0.015 0.000 0.208 256 K C 1.754 177.957 176.600 -0.662 0.000 1.048 256 K CA 1.896 57.536 56.287 -1.078 0.000 0.928 256 K CB -0.223 31.561 32.500 -1.194 0.000 0.713 256 K HN 0.669 nan 8.250 nan 0.000 0.442 257 E N -0.040 119.868 120.200 -0.488 0.000 2.208 257 E HA -0.137 4.205 4.350 -0.015 0.000 0.193 257 E C 1.218 177.726 176.600 -0.154 0.000 0.988 257 E CA 0.991 57.225 56.400 -0.277 0.000 0.828 257 E CB 0.165 29.732 29.700 -0.222 0.000 0.763 257 E HN 0.422 nan 8.360 nan 0.000 0.478 258 E N -1.102 119.014 120.200 -0.140 0.000 2.526 258 E HA 0.142 4.483 4.350 -0.015 0.000 0.208 258 E C 0.624 177.329 176.600 0.175 0.000 0.997 258 E CA 0.248 56.688 56.400 0.066 0.000 0.961 258 E CB 1.331 31.185 29.700 0.256 0.000 1.030 258 E HN 0.281 nan 8.360 nan 0.000 0.483 259 G N 1.485 110.352 108.800 0.112 0.000 2.141 259 G HA2 -0.183 3.769 3.960 -0.015 0.000 0.231 259 G HA3 -0.183 3.769 3.960 -0.015 0.000 0.231 259 G C -0.091 174.982 174.900 0.288 0.000 0.984 259 G CA 0.256 45.489 45.100 0.221 0.000 0.660 259 G HN 0.246 nan 8.290 nan 0.000 0.525 260 W N -0.861 120.483 121.300 0.073 0.000 3.459 260 W HA 0.858 5.509 4.660 -0.015 0.000 0.340 260 W C -0.683 175.878 176.519 0.070 0.000 1.275 260 W CA -1.611 55.744 57.345 0.016 0.000 0.985 260 W CB 0.622 30.050 29.460 -0.053 0.000 1.745 260 W HN 0.113 nan 8.180 nan 0.000 0.627 261 L N 1.242 122.612 121.223 0.245 0.000 2.431 261 L HA 0.704 5.035 4.340 -0.015 0.000 0.266 261 L C -0.544 176.476 176.870 0.250 0.000 0.978 261 L CA -0.996 53.903 54.840 0.099 0.000 0.822 261 L CB 1.890 43.946 42.059 -0.005 0.000 1.310 261 L HN 0.580 nan 8.230 nan 0.000 0.409 262 A N 2.447 125.372 122.820 0.176 0.000 2.332 262 A HA 0.821 5.132 4.320 -0.015 0.000 0.300 262 A C -0.917 176.924 177.584 0.429 0.000 1.153 262 A CA -0.502 51.744 52.037 0.348 0.000 0.764 262 A CB 1.011 20.056 19.000 0.075 0.000 1.174 262 A HN 0.590 nan 8.150 nan 0.000 0.467 263 E N 0.670 121.154 120.200 0.474 0.000 2.343 263 E HA 0.200 4.542 4.350 -0.015 0.000 0.270 263 E C -1.070 175.756 176.600 0.377 0.000 0.895 263 E CA -0.591 56.095 56.400 0.475 0.000 0.767 263 E CB 1.598 31.636 29.700 0.564 0.000 1.248 263 E HN 0.794 nan 8.360 nan 0.000 0.440 264 H N 2.388 121.586 119.070 0.214 0.000 2.998 264 H HA 0.296 4.843 4.556 -0.016 0.000 0.241 264 H C -0.662 174.728 175.328 0.103 0.000 1.852 264 H CA 0.007 56.113 56.048 0.097 0.000 1.419 264 H CB -0.112 29.709 29.762 0.099 0.000 1.793 264 H HN 0.184 nan 8.280 nan 0.000 0.553 265 M N 3.967 123.648 119.600 0.136 0.000 2.393 265 M HA 0.170 4.641 4.480 -0.015 0.000 0.299 265 M C -0.798 175.503 176.300 0.002 0.000 1.103 265 M CA -1.301 54.007 55.300 0.013 0.000 0.910 265 M CB 2.620 35.279 32.600 0.098 0.000 1.659 265 M HN 0.289 nan 8.290 nan 0.000 0.445 266 L N 1.426 122.597 121.223 -0.087 0.000 2.472 266 L HA 0.683 5.014 4.340 -0.015 0.000 0.260 266 L C -0.968 175.911 176.870 0.015 0.000 1.209 266 L CA 0.173 54.996 54.840 -0.029 0.000 0.817 266 L CB 0.225 42.238 42.059 -0.076 0.000 1.106 266 L HN 0.583 nan 8.230 nan 0.000 0.479 267 I N 2.654 123.267 120.570 0.072 0.000 2.499 267 I HA 0.499 4.660 4.170 -0.015 0.000 0.288 267 I C -0.940 175.276 176.117 0.164 0.000 1.048 267 I CA -0.645 60.729 61.300 0.123 0.000 1.062 267 I CB 1.834 39.919 38.000 0.140 0.000 1.238 267 I HN 0.701 nan 8.210 nan 0.000 0.426 268 L N 3.791 125.124 121.223 0.184 0.000 2.350 268 L HA 1.059 5.390 4.340 -0.015 0.000 0.260 268 L C -0.322 176.639 176.870 0.152 0.000 1.015 268 L CA -0.439 54.499 54.840 0.163 0.000 0.821 268 L CB 1.715 43.827 42.059 0.088 0.000 1.370 268 L HN 0.488 nan 8.230 nan 0.000 0.416 269 G N 1.316 110.105 108.800 -0.019 0.000 2.415 269 G HA2 0.704 4.656 3.960 -0.015 0.000 0.327 269 G HA3 0.704 4.656 3.960 -0.015 0.000 0.327 269 G C -1.442 173.364 174.900 -0.157 0.000 1.182 269 G CA -0.601 44.228 45.100 -0.452 0.000 0.924 269 G HN 0.942 nan 8.290 nan 0.000 0.470 270 I N 1.101 121.628 120.570 -0.073 0.000 2.533 270 I HA 0.577 4.739 4.170 -0.015 0.000 0.290 270 I C -0.662 175.562 176.117 0.179 0.000 1.056 270 I CA -0.493 60.889 61.300 0.138 0.000 1.057 270 I CB 2.253 40.428 38.000 0.292 0.000 1.240 270 I HN 0.416 nan 8.210 nan 0.000 0.423 271 T N 6.199 120.802 114.554 0.082 0.000 2.807 271 T HA 0.390 4.731 4.350 -0.015 0.000 0.279 271 T C -0.347 174.118 174.700 -0.392 0.000 0.993 271 T CA -0.691 61.364 62.100 -0.074 0.000 0.970 271 T CB 1.118 69.936 68.868 -0.083 0.000 0.950 271 T HN 0.734 nan 8.240 nan 0.000 0.441 272 N N 2.726 120.952 118.700 -0.790 0.000 2.491 272 N HA 0.405 5.136 4.740 -0.015 0.000 0.279 272 N C -2.501 172.399 175.510 -1.016 0.000 1.236 272 N CA -2.364 49.704 53.050 -1.636 0.000 0.982 272 N CB 0.116 37.371 38.487 -2.053 0.000 1.194 272 N HN 0.084 nan 8.380 nan 0.000 0.582 273 P HA 0.054 nan 4.420 nan 0.000 0.237 273 P C -0.007 177.091 177.300 -0.337 0.000 1.178 273 P CA 0.938 63.720 63.100 -0.531 0.000 0.766 273 P CB 0.210 31.665 31.700 -0.407 0.000 0.876 274 E N -1.172 118.817 120.200 -0.351 0.000 2.465 274 E HA 0.214 4.555 4.350 -0.015 0.000 0.195 274 E C 1.231 177.737 176.600 -0.156 0.000 1.028 274 E CA 0.144 56.427 56.400 -0.196 0.000 0.899 274 E CB -0.344 29.269 29.700 -0.145 0.000 1.032 274 E HN 0.131 nan 8.360 nan 0.000 0.468 275 G N 2.190 110.871 108.800 -0.197 0.000 2.160 275 G HA2 -0.243 3.709 3.960 -0.015 0.000 0.251 275 G HA3 -0.243 3.709 3.960 -0.015 0.000 0.251 275 G C 0.045 174.907 174.900 -0.063 0.000 1.008 275 G CA 0.167 45.195 45.100 -0.121 0.000 0.724 275 G HN -0.001 nan 8.290 nan 0.000 0.514 276 K N 0.113 120.481 120.400 -0.054 0.000 2.159 276 K HA 0.613 4.924 4.320 -0.015 0.000 0.266 276 K C 0.048 176.755 176.600 0.178 0.000 0.975 276 K CA -0.735 55.610 56.287 0.096 0.000 0.865 276 K CB 2.181 34.819 32.500 0.231 0.000 1.087 276 K HN 0.365 nan 8.250 nan 0.000 0.446 277 K N 2.088 122.581 120.400 0.155 0.000 2.324 277 K HA 0.373 4.684 4.320 -0.015 0.000 0.253 277 K C -1.001 175.645 176.600 0.076 0.000 0.932 277 K CA -0.559 55.801 56.287 0.122 0.000 0.799 277 K CB 1.149 33.651 32.500 0.003 0.000 1.154 277 K HN 0.402 nan 8.250 nan 0.000 0.425 278 K N 2.656 123.076 120.400 0.034 0.000 2.426 278 K HA 0.308 4.619 4.320 -0.015 0.000 0.251 278 K C -1.495 175.038 176.600 -0.112 0.000 0.941 278 K CA -0.869 55.380 56.287 -0.063 0.000 0.808 278 K CB 1.627 33.955 32.500 -0.287 0.000 1.265 278 K HN 0.377 nan 8.250 nan 0.000 0.432 279 Y N 1.507 121.832 120.300 0.042 0.000 2.361 279 Y HA 0.464 5.004 4.550 -0.015 0.000 0.332 279 Y C 0.013 175.943 175.900 0.051 0.000 1.101 279 Y CA -0.689 57.447 58.100 0.060 0.000 1.137 279 Y CB 1.080 39.572 38.460 0.053 0.000 1.207 279 Y HN 0.183 nan 8.280 nan 0.000 0.463 280 L N 2.519 123.863 121.223 0.202 0.000 2.354 280 L HA 0.918 5.249 4.340 -0.015 0.000 0.264 280 L C -0.534 176.402 176.870 0.111 0.000 1.008 280 L CA -1.229 53.692 54.840 0.136 0.000 0.819 280 L CB 2.059 44.181 42.059 0.105 0.000 1.339 280 L HN 0.683 nan 8.230 nan 0.000 0.420 281 A N 1.549 124.409 122.820 0.066 0.000 2.356 281 A HA 0.966 5.277 4.320 -0.015 0.000 0.323 281 A C -0.906 176.615 177.584 -0.105 0.000 1.119 281 A CA -0.470 51.575 52.037 0.014 0.000 0.790 281 A CB 1.791 20.828 19.000 0.062 0.000 1.273 281 A HN 0.791 nan 8.150 nan 0.000 0.452 282 A N 0.465 123.153 122.820 -0.219 0.000 2.408 282 A HA 0.744 5.055 4.320 -0.015 0.000 0.295 282 A C -0.378 176.866 177.584 -0.566 0.000 1.040 282 A CA 0.178 51.921 52.037 -0.489 0.000 0.707 282 A CB 1.130 19.693 19.000 -0.727 0.000 1.235 282 A HN 2.266 nan 8.150 nan 0.000 0.418 283 A N 2.454 125.009 122.820 -0.443 0.000 2.273 283 A HA 0.773 5.084 4.320 -0.015 0.000 0.320 283 A C -1.146 176.393 177.584 -0.075 0.000 1.358 283 A CA -0.194 51.731 52.037 -0.187 0.000 0.910 283 A CB -0.287 18.824 19.000 0.186 0.000 1.159 283 A HN 0.662 nan 8.150 nan 0.000 0.526 284 F N 2.005 121.884 119.950 -0.118 0.000 2.546 284 F HA 0.603 5.124 4.527 -0.011 0.000 0.320 284 F C -2.379 173.347 175.800 -0.124 0.000 1.076 284 F CA -2.946 54.986 58.000 -0.113 0.000 0.928 284 F CB 1.369 40.306 39.000 -0.104 0.000 1.189 284 F HN 0.270 nan 8.300 nan 0.000 0.465 285 P HA 0.095 nan 4.420 nan 0.000 0.271 285 P C -0.519 176.895 177.300 0.190 0.000 1.244 285 P CA -0.232 62.972 63.100 0.174 0.000 0.793 285 P CB 0.384 32.136 31.700 0.086 0.000 0.984 286 S N 0.948 116.852 115.700 0.340 0.000 2.573 286 S HA 0.213 4.675 4.470 -0.015 0.000 0.297 286 S C 0.855 175.534 174.600 0.133 0.000 1.280 286 S CA 0.849 59.225 58.200 0.294 0.000 1.061 286 S CB -0.875 62.516 63.200 0.318 0.000 0.812 286 S HN 0.726 nan 8.310 nan 0.000 0.500 287 A N 1.435 124.315 122.820 0.100 0.000 2.869 287 A HA -0.190 4.122 4.320 -0.015 0.000 0.280 287 A C 0.839 178.419 177.584 -0.008 0.000 1.458 287 A CA 0.633 52.690 52.037 0.033 0.000 0.776 287 A CB -2.357 16.642 19.000 -0.001 0.000 1.028 287 A HN 0.913 nan 8.150 nan 0.000 0.547 288 C N -1.585 117.741 119.300 0.043 0.000 3.240 288 C HA 0.606 5.057 4.460 -0.015 0.000 0.271 288 C C 1.843 176.946 174.990 0.189 0.000 1.534 288 C CA 0.178 59.183 59.018 -0.023 0.000 1.796 288 C CB -0.337 27.343 27.740 -0.099 0.000 2.892 288 C HN 2.312 nan 8.230 nan 0.000 0.566 289 G N 1.195 110.169 108.800 0.290 0.000 2.227 289 G HA2 -0.167 3.784 3.960 -0.015 0.000 0.168 289 G HA3 -0.167 3.784 3.960 -0.015 0.000 0.168 289 G C 0.887 176.071 174.900 0.473 0.000 1.006 289 G CA 0.134 45.460 45.100 0.377 0.000 0.684 289 G HN 0.436 nan 8.290 nan 0.000 0.489 290 K N 0.088 120.729 120.400 0.401 0.000 2.002 290 K HA -0.044 4.267 4.320 -0.015 0.000 0.209 290 K C 2.540 179.198 176.600 0.096 0.000 1.048 290 K CA 1.874 58.268 56.287 0.178 0.000 0.930 290 K CB -0.385 32.107 32.500 -0.012 0.000 0.714 290 K HN 0.264 nan 8.250 nan 0.000 0.438 291 T N 1.612 116.205 114.554 0.064 0.000 2.720 291 T HA -0.126 4.215 4.350 -0.015 0.000 0.268 291 T C 1.603 176.309 174.700 0.010 0.000 1.037 291 T CA 1.255 63.347 62.100 -0.012 0.000 1.144 291 T CB -0.270 68.590 68.868 -0.014 0.000 0.864 291 T HN 0.265 nan 8.240 nan 0.000 0.444 292 N N 0.767 119.525 118.700 0.096 0.000 2.188 292 N HA -0.047 4.685 4.740 -0.015 0.000 0.184 292 N C 1.810 177.374 175.510 0.090 0.000 1.018 292 N CA 0.808 53.930 53.050 0.120 0.000 0.858 292 N CB -0.195 38.412 38.487 0.200 0.000 0.989 292 N HN 0.221 nan 8.380 nan 0.000 0.426 293 L N 1.409 122.713 121.223 0.135 0.000 2.072 293 L HA 0.076 4.407 4.340 -0.015 0.000 0.205 293 L C 2.226 179.136 176.870 0.067 0.000 1.079 293 L CA 1.293 56.217 54.840 0.139 0.000 0.752 293 L CB -0.806 41.443 42.059 0.315 0.000 0.906 293 L HN 0.004 nan 8.230 nan 0.000 0.436 294 A N 0.218 123.055 122.820 0.028 0.000 1.972 294 A HA -0.141 4.170 4.320 -0.015 0.000 0.219 294 A C 1.934 179.492 177.584 -0.043 0.000 1.169 294 A CA 1.904 53.933 52.037 -0.014 0.000 0.635 294 A CB -0.659 18.307 19.000 -0.057 0.000 0.810 294 A HN 0.647 nan 8.150 nan 0.000 0.446 295 M N -2.060 117.499 119.600 -0.070 0.000 2.692 295 M HA 0.462 4.933 4.480 -0.015 0.000 0.372 295 M C 0.248 176.531 176.300 -0.030 0.000 1.192 295 M CA -0.355 54.900 55.300 -0.076 0.000 0.928 295 M CB -0.128 32.374 32.600 -0.163 0.000 1.366 295 M HN 0.252 nan 8.290 nan 0.000 0.517 296 M N 2.940 122.539 119.600 -0.002 0.000 2.235 296 M HA -0.025 4.446 4.480 -0.015 0.000 0.336 296 M C -0.444 175.858 176.300 0.003 0.000 1.146 296 M CA 1.293 56.597 55.300 0.007 0.000 1.018 296 M CB 0.340 32.944 32.600 0.006 0.000 1.694 296 M HN 0.612 nan 8.290 nan 0.000 0.451 297 N N 6.592 125.290 118.700 -0.002 0.000 2.527 297 N HA 0.402 5.133 4.740 -0.015 0.000 0.236 297 N C -2.615 172.890 175.510 -0.007 0.000 0.999 297 N CA -1.670 51.379 53.050 -0.003 0.000 0.935 297 N CB 0.902 39.381 38.487 -0.014 0.000 1.132 297 N HN 0.385 nan 8.380 nan 0.000 0.511 298 P HA 0.023 nan 4.420 nan 0.000 0.268 298 P C 0.611 177.904 177.300 -0.012 0.000 1.205 298 P CA -0.154 62.942 63.100 -0.007 0.000 0.771 298 P CB 1.099 32.829 31.700 0.050 0.000 0.858 299 T N 2.323 116.846 114.554 -0.051 0.000 2.904 299 T HA 0.047 4.389 4.350 -0.015 0.000 0.267 299 T C 0.776 175.465 174.700 -0.019 0.000 1.059 299 T CA 0.454 62.524 62.100 -0.049 0.000 1.137 299 T CB -0.494 68.320 68.868 -0.090 0.000 0.879 299 T HN 0.189 nan 8.240 nan 0.000 0.467 300 L N 3.842 125.051 121.223 -0.023 0.000 2.410 300 L HA 0.277 4.609 4.340 -0.015 0.000 0.273 300 L C -1.963 175.017 176.870 0.183 0.000 1.152 300 L CA -1.942 52.925 54.840 0.046 0.000 0.855 300 L CB 0.470 42.485 42.059 -0.073 0.000 1.129 300 L HN 0.143 nan 8.230 nan 0.000 0.463 301 P HA 0.056 nan 4.420 nan 0.000 0.268 301 P C 0.707 178.102 177.300 0.158 0.000 1.205 301 P CA 0.366 63.539 63.100 0.122 0.000 0.771 301 P CB 1.100 32.841 31.700 0.068 0.000 0.858 302 G N 0.901 109.737 108.800 0.059 0.000 2.176 302 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.253 302 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.253 302 G C -0.596 174.169 174.900 -0.225 0.000 0.979 302 G CA -0.465 44.583 45.100 -0.086 0.000 0.641 302 G HN 0.427 nan 8.290 nan 0.000 0.530 303 W N 0.492 121.751 121.300 -0.068 0.000 2.551 303 W HA 0.748 5.400 4.660 -0.013 0.000 0.330 303 W C 0.407 176.892 176.519 -0.056 0.000 1.063 303 W CA -0.818 56.479 57.345 -0.079 0.000 1.222 303 W CB 1.433 30.846 29.460 -0.077 0.000 1.349 303 W HN 0.110 nan 8.180 nan 0.000 0.536 304 K N 1.948 122.446 120.400 0.163 0.000 2.482 304 K HA 0.670 4.982 4.320 -0.015 0.000 0.251 304 K C -1.824 174.837 176.600 0.101 0.000 0.936 304 K CA -0.613 55.730 56.287 0.093 0.000 0.791 304 K CB 1.916 34.431 32.500 0.025 0.000 1.213 304 K HN 0.340 nan 8.250 nan 0.000 0.428 305 V N 3.199 123.159 119.914 0.077 0.000 2.581 305 V HA 0.427 4.539 4.120 -0.015 0.000 0.303 305 V C -0.747 175.368 176.094 0.034 0.000 1.041 305 V CA -0.658 61.678 62.300 0.060 0.000 0.907 305 V CB 1.802 33.660 31.823 0.059 0.000 0.994 305 V HN 0.842 nan 8.190 nan 0.000 0.442 306 E N 1.690 121.907 120.200 0.028 0.000 2.288 306 E HA 0.457 4.798 4.350 -0.015 0.000 0.268 306 E C -1.425 175.214 176.600 0.065 0.000 0.885 306 E CA -0.548 55.876 56.400 0.040 0.000 0.767 306 E CB 2.378 32.109 29.700 0.051 0.000 1.220 306 E HN 0.698 nan 8.360 nan 0.000 0.427 307 C N 3.162 122.498 119.300 0.060 0.000 2.295 307 C HA 0.359 4.810 4.460 -0.015 0.000 0.331 307 C C 1.320 176.395 174.990 0.141 0.000 1.280 307 C CA -0.321 58.742 59.018 0.075 0.000 1.746 307 C CB -0.331 27.412 27.740 0.005 0.000 2.328 307 C HN 0.710 nan 8.230 nan 0.000 0.521 308 V N 5.280 125.320 119.914 0.211 0.000 2.492 308 V HA 0.381 4.493 4.120 -0.015 0.000 0.241 308 V C 1.428 177.689 176.094 0.278 0.000 1.041 308 V CA 1.456 63.926 62.300 0.282 0.000 1.057 308 V CB -0.363 31.628 31.823 0.279 0.000 0.711 308 V HN 1.062 nan 8.190 nan 0.000 0.468 309 G N -0.089 108.847 108.800 0.228 0.000 2.673 309 G HA2 0.460 4.412 3.960 -0.015 0.000 0.292 309 G HA3 0.460 4.412 3.960 -0.015 0.000 0.292 309 G C -0.878 174.131 174.900 0.181 0.000 1.450 309 G CA 0.397 45.650 45.100 0.256 0.000 0.837 309 G HN 0.150 nan 8.290 nan 0.000 0.505 310 D N -1.296 119.231 120.400 0.211 0.000 2.433 310 D HA 0.181 4.812 4.640 -0.015 0.000 0.211 310 D C 0.490 176.835 176.300 0.076 0.000 1.114 310 D CA 0.296 54.344 54.000 0.079 0.000 0.837 310 D CB 1.318 42.099 40.800 -0.033 0.000 0.984 310 D HN 0.357 nan 8.370 nan 0.000 0.505 311 D N -0.689 119.776 120.400 0.108 0.000 2.017 311 D HA 0.267 4.899 4.640 -0.015 0.000 0.336 311 D C -0.397 175.990 176.300 0.146 0.000 1.104 311 D CA 0.121 54.197 54.000 0.125 0.000 0.965 311 D CB 1.071 41.962 40.800 0.153 0.000 1.864 311 D HN 0.076 nan 8.370 nan 0.000 0.538 312 I N 1.274 121.898 120.570 0.091 0.000 2.533 312 I HA 0.693 4.854 4.170 -0.015 0.000 0.290 312 I C -1.055 175.093 176.117 0.052 0.000 1.056 312 I CA -1.089 60.255 61.300 0.074 0.000 1.057 312 I CB 2.246 40.237 38.000 -0.015 0.000 1.240 312 I HN 0.024 nan 8.210 nan 0.000 0.423 313 A N 5.690 128.606 122.820 0.160 0.000 2.371 313 A HA 0.794 5.105 4.320 -0.015 0.000 0.311 313 A C -1.948 175.898 177.584 0.437 0.000 1.068 313 A CA -0.380 51.773 52.037 0.193 0.000 0.744 313 A CB 1.081 20.202 19.000 0.201 0.000 1.239 313 A HN 0.612 nan 8.150 nan 0.000 0.435 314 W N 2.024 123.418 121.300 0.157 0.000 2.417 314 W HA 0.721 5.371 4.660 -0.015 0.000 0.315 314 W C -0.351 176.247 176.519 0.132 0.000 1.045 314 W CA -1.037 56.446 57.345 0.229 0.000 1.221 314 W CB 1.157 30.705 29.460 0.146 0.000 1.309 314 W HN 0.558 nan 8.180 nan 0.000 0.453 315 M N 3.854 123.687 119.600 0.388 0.000 2.550 315 M HA 0.559 5.031 4.480 -0.015 0.000 0.292 315 M C -0.548 175.819 176.300 0.111 0.000 1.221 315 M CA -0.961 54.428 55.300 0.149 0.000 0.873 315 M CB 3.243 35.882 32.600 0.065 0.000 1.727 315 M HN 0.332 nan 8.290 nan 0.000 0.459 316 K N 0.546 120.928 120.400 -0.032 0.000 2.551 316 K HA 0.622 4.933 4.320 -0.015 0.000 0.269 316 K C -1.777 174.729 176.600 -0.157 0.000 0.949 316 K CA -0.809 55.461 56.287 -0.029 0.000 0.849 316 K CB 1.597 34.144 32.500 0.077 0.000 1.411 316 K HN 0.394 nan 8.250 nan 0.000 0.432 317 F N 2.891 122.815 119.950 -0.043 0.000 2.472 317 F HA 0.087 4.605 4.527 -0.015 0.000 0.364 317 F C 0.823 176.594 175.800 -0.049 0.000 1.090 317 F CA 0.315 58.276 58.000 -0.064 0.000 1.188 317 F CB 0.501 39.435 39.000 -0.110 0.000 1.105 317 F HN 0.679 nan 8.300 nan 0.000 0.536 318 D N 2.376 122.826 120.400 0.083 0.000 2.447 318 D HA 0.261 4.892 4.640 -0.015 0.000 0.265 318 D C 1.070 177.397 176.300 0.046 0.000 1.250 318 D CA -0.338 53.686 54.000 0.039 0.000 1.046 318 D CB 0.388 41.187 40.800 -0.001 0.000 1.095 318 D HN 0.434 nan 8.370 nan 0.000 0.555 319 A N -0.822 122.009 122.820 0.018 0.000 2.067 319 A HA -0.162 4.149 4.320 -0.015 0.000 0.219 319 A C 1.819 179.409 177.584 0.010 0.000 1.158 319 A CA 1.031 53.074 52.037 0.011 0.000 0.661 319 A CB -0.561 18.439 19.000 0.000 0.000 0.801 319 A HN 0.475 nan 8.150 nan 0.000 0.452 320 Q N -1.470 118.338 119.800 0.014 0.000 2.451 320 Q HA 0.152 4.483 4.340 -0.015 0.000 0.206 320 Q C 1.314 177.330 176.000 0.026 0.000 0.947 320 Q CA 0.865 56.676 55.803 0.013 0.000 0.937 320 Q CB -0.035 28.709 28.738 0.009 0.000 1.025 320 Q HN 1.006 nan 8.270 nan 0.000 0.511 321 G N 1.211 110.042 108.800 0.053 0.000 2.175 321 G HA2 -0.197 3.755 3.960 -0.015 0.000 0.244 321 G HA3 -0.197 3.755 3.960 -0.015 0.000 0.244 321 G C 0.036 175.051 174.900 0.193 0.000 0.982 321 G CA -0.206 44.950 45.100 0.094 0.000 0.641 321 G HN 0.282 nan 8.290 nan 0.000 0.527 322 N N 0.340 119.105 118.700 0.108 0.000 2.514 322 N HA 0.397 5.129 4.740 -0.015 0.000 0.277 322 N C -0.145 175.328 175.510 -0.062 0.000 1.126 322 N CA -0.378 52.703 53.050 0.052 0.000 0.978 322 N CB 1.877 40.366 38.487 0.003 0.000 1.106 322 N HN 0.256 nan 8.380 nan 0.000 0.461 323 L N 3.523 124.586 121.223 -0.267 0.000 2.407 323 L HA 0.166 4.497 4.340 -0.015 0.000 0.282 323 L C 0.133 176.826 176.870 -0.295 0.000 1.110 323 L CA 0.102 54.558 54.840 -0.640 0.000 0.863 323 L CB -0.212 41.321 42.059 -0.877 0.000 1.207 323 L HN 0.301 nan 8.230 nan 0.000 0.454 324 R N 4.686 125.053 120.500 -0.223 0.000 2.407 324 R HA 0.808 5.139 4.340 -0.015 0.000 0.303 324 R C -0.734 175.506 176.300 -0.101 0.000 0.981 324 R CA -0.609 55.408 56.100 -0.138 0.000 0.905 324 R CB 1.503 31.738 30.300 -0.108 0.000 1.099 324 R HN 0.740 nan 8.270 nan 0.000 0.459 325 A N 4.046 126.819 122.820 -0.080 0.000 2.386 325 A HA 0.724 5.035 4.320 -0.015 0.000 0.311 325 A C -0.327 177.246 177.584 -0.017 0.000 1.068 325 A CA -0.899 51.131 52.037 -0.012 0.000 0.743 325 A CB 1.077 20.085 19.000 0.014 0.000 1.258 325 A HN 0.825 nan 8.150 nan 0.000 0.429 326 I N -0.729 119.862 120.570 0.035 0.000 2.785 326 I HA 0.609 4.770 4.170 -0.015 0.000 0.302 326 I C -0.781 175.325 176.117 -0.018 0.000 1.069 326 I CA -0.995 60.304 61.300 -0.002 0.000 1.045 326 I CB 2.322 40.311 38.000 -0.018 0.000 1.236 326 I HN 0.519 nan 8.210 nan 0.000 0.429 327 N N 6.279 124.964 118.700 -0.024 0.000 2.420 327 N HA 0.392 5.124 4.740 -0.015 0.000 0.249 327 N C -1.776 173.620 175.510 -0.190 0.000 1.033 327 N CA -2.463 50.557 53.050 -0.050 0.000 0.944 327 N CB 1.111 39.675 38.487 0.128 0.000 1.113 327 N HN 0.480 nan 8.380 nan 0.000 0.502 328 P HA 0.041 nan 4.420 nan 0.000 0.249 328 P C -0.536 176.590 177.300 -0.290 0.000 1.229 328 P CA 0.574 63.308 63.100 -0.609 0.000 0.788 328 P CB 0.532 31.323 31.700 -1.516 0.000 1.072 329 E N 0.034 120.142 120.200 -0.153 0.000 2.280 329 E HA 0.184 4.526 4.350 -0.015 0.000 0.261 329 E C 0.180 176.809 176.600 0.048 0.000 1.088 329 E CA -0.503 55.866 56.400 -0.052 0.000 0.915 329 E CB 0.485 30.162 29.700 -0.038 0.000 1.141 329 E HN -0.152 nan 8.360 nan 0.000 0.433 330 N N -0.681 118.030 118.700 0.020 0.000 2.184 330 N HA 0.169 4.900 4.740 -0.015 0.000 0.206 330 N C -0.662 174.788 175.510 -0.099 0.000 1.151 330 N CA 0.025 53.124 53.050 0.082 0.000 0.878 330 N CB 1.136 39.644 38.487 0.035 0.000 1.014 330 N HN 0.508 nan 8.380 nan 0.000 0.512 331 G N -1.117 107.544 108.800 -0.233 0.000 2.645 331 G HA2 0.494 4.445 3.960 -0.015 0.000 0.292 331 G HA3 0.494 4.445 3.960 -0.015 0.000 0.292 331 G C -1.833 172.835 174.900 -0.387 0.000 1.415 331 G CA -0.595 44.261 45.100 -0.407 0.000 0.785 331 G HN -0.019 nan 8.290 nan 0.000 0.483 332 F N -0.003 119.991 119.950 0.074 0.000 2.467 332 F HA 0.573 5.092 4.527 -0.014 0.000 0.336 332 F C -0.595 175.295 175.800 0.150 0.000 1.123 332 F CA -1.452 56.620 58.000 0.119 0.000 0.964 332 F CB 2.136 41.245 39.000 0.181 0.000 1.136 332 F HN 0.303 nan 8.300 nan 0.000 0.447 333 F N 3.081 123.075 119.950 0.073 0.000 2.334 333 F HA 0.701 5.220 4.527 -0.014 0.000 0.343 333 F C 0.235 175.860 175.800 -0.292 0.000 1.136 333 F CA -0.877 57.054 58.000 -0.116 0.000 1.237 333 F CB 0.077 39.019 39.000 -0.097 0.000 1.525 333 F HN 0.478 nan 8.300 nan 0.000 0.528 334 G N 2.722 110.953 108.800 -0.948 0.000 2.389 334 G HA2 0.470 4.421 3.960 -0.015 0.000 0.328 334 G HA3 0.470 4.421 3.960 -0.015 0.000 0.328 334 G C -0.943 173.205 174.900 -1.254 0.000 1.133 334 G CA -0.712 43.690 45.100 -1.164 0.000 0.891 334 G HN 0.265 nan 8.290 nan 0.000 0.485 335 V N 1.802 121.322 119.914 -0.656 0.000 2.557 335 V HA 0.172 4.283 4.120 -0.015 0.000 0.301 335 V C 1.512 177.315 176.094 -0.485 0.000 1.026 335 V CA 0.863 62.881 62.300 -0.470 0.000 1.137 335 V CB 0.666 32.347 31.823 -0.236 0.000 0.917 335 V HN 0.987 nan 8.190 nan 0.000 0.484 336 A N 7.815 130.318 122.820 -0.528 0.000 1.855 336 A HA 0.187 4.498 4.320 -0.015 0.000 0.213 336 A C -1.314 175.669 177.584 -1.002 0.000 1.195 336 A CA 0.504 52.070 52.037 -0.785 0.000 0.610 336 A CB -1.046 17.394 19.000 -0.932 0.000 0.837 336 A HN 0.724 nan 8.150 nan 0.000 0.444 337 P HA 0.263 nan 4.420 nan 0.000 0.265 337 P C 0.840 178.052 177.300 -0.147 0.000 1.187 337 P CA 1.905 64.810 63.100 -0.325 0.000 0.766 337 P CB 0.521 32.141 31.700 -0.134 0.000 0.820 338 G N 1.463 110.289 108.800 0.043 0.000 2.241 338 G HA2 -0.219 3.732 3.960 -0.015 0.000 0.244 338 G HA3 -0.219 3.732 3.960 -0.015 0.000 0.244 338 G C 0.270 175.218 174.900 0.079 0.000 0.998 338 G CA 0.031 45.183 45.100 0.085 0.000 0.621 338 G HN 0.597 nan 8.290 nan 0.000 0.519 339 T N 2.126 116.747 114.554 0.113 0.000 2.779 339 T HA 0.589 4.930 4.350 -0.015 0.000 0.296 339 T C 0.153 175.030 174.700 0.296 0.000 0.938 339 T CA 1.002 63.207 62.100 0.175 0.000 1.119 339 T CB 1.331 70.289 68.868 0.150 0.000 0.891 339 T HN 0.547 nan 8.240 nan 0.000 0.526 340 S N 1.493 117.238 115.700 0.073 0.000 2.625 340 S HA 0.310 4.771 4.470 -0.015 0.000 0.271 340 S C 1.238 175.807 174.600 -0.051 0.000 1.161 340 S CA -0.845 57.358 58.200 0.005 0.000 0.820 340 S CB 1.372 64.532 63.200 -0.067 0.000 1.137 340 S HN 0.360 nan 8.310 nan 0.000 0.470 341 V N 2.002 121.881 119.914 -0.059 0.000 2.469 341 V HA -0.227 3.884 4.120 -0.015 0.000 0.251 341 V C 2.404 178.443 176.094 -0.091 0.000 1.064 341 V CA 2.500 64.762 62.300 -0.064 0.000 1.066 341 V CB -0.894 30.897 31.823 -0.054 0.000 0.667 341 V HN 0.932 nan 8.190 nan 0.000 0.461 342 K N 1.077 121.401 120.400 -0.126 0.000 2.167 342 K HA -0.113 4.198 4.320 -0.015 0.000 0.203 342 K C 1.951 178.405 176.600 -0.243 0.000 1.052 342 K CA 1.720 57.910 56.287 -0.161 0.000 0.956 342 K CB -0.528 31.875 32.500 -0.163 0.000 0.735 342 K HN 0.549 nan 8.250 nan 0.000 0.451 343 T N -2.412 111.933 114.554 -0.349 0.000 3.010 343 T HA 0.042 4.383 4.350 -0.015 0.000 0.252 343 T C 0.847 175.433 174.700 -0.191 0.000 1.047 343 T CA 0.376 62.121 62.100 -0.591 0.000 1.140 343 T CB -0.063 68.156 68.868 -1.081 0.000 0.885 343 T HN 0.193 nan 8.240 nan 0.000 0.464 344 N N 1.527 120.165 118.700 -0.103 0.000 2.700 344 N HA 0.276 5.007 4.740 -0.015 0.000 0.242 344 N C -2.489 172.997 175.510 -0.039 0.000 1.541 344 N CA -1.745 51.292 53.050 -0.022 0.000 0.764 344 N CB 1.558 40.063 38.487 0.030 0.000 1.319 344 N HN 0.047 nan 8.380 nan 0.000 0.518 345 P HA -0.065 nan 4.420 nan 0.000 0.218 345 P C 0.759 178.032 177.300 -0.045 0.000 1.149 345 P CA 0.935 64.008 63.100 -0.044 0.000 0.817 345 P CB 0.606 32.281 31.700 -0.041 0.000 0.785 346 N N 0.379 119.052 118.700 -0.046 0.000 2.188 346 N HA -0.081 4.651 4.740 -0.015 0.000 0.184 346 N C 1.925 177.387 175.510 -0.080 0.000 1.018 346 N CA 1.409 54.427 53.050 -0.052 0.000 0.858 346 N CB -0.756 37.702 38.487 -0.048 0.000 0.989 346 N HN 0.119 nan 8.380 nan 0.000 0.426 347 A N 1.733 124.491 122.820 -0.104 0.000 1.898 347 A HA -0.061 4.250 4.320 -0.015 0.000 0.216 347 A C 2.152 179.612 177.584 -0.206 0.000 1.181 347 A CA 0.760 52.682 52.037 -0.192 0.000 0.620 347 A CB -0.404 18.484 19.000 -0.187 0.000 0.819 347 A HN 0.092 nan 8.150 nan 0.000 0.442 348 I N 0.088 120.590 120.570 -0.112 0.000 2.208 348 I HA -0.260 3.901 4.170 -0.015 0.000 0.245 348 I C 2.202 178.271 176.117 -0.080 0.000 1.097 348 I CA 1.830 63.086 61.300 -0.073 0.000 1.363 348 I CB -1.147 36.833 38.000 -0.034 0.000 1.051 348 I HN 0.388 nan 8.210 nan 0.000 0.413 349 K N 0.123 120.483 120.400 -0.067 0.000 2.097 349 K HA -0.099 4.212 4.320 -0.015 0.000 0.205 349 K C 2.042 178.610 176.600 -0.054 0.000 1.050 349 K CA 1.641 57.899 56.287 -0.048 0.000 0.938 349 K CB -0.292 32.190 32.500 -0.031 0.000 0.718 349 K HN 0.274 nan 8.250 nan 0.000 0.442 350 T N 2.112 116.623 114.554 -0.073 0.000 2.746 350 T HA -0.090 4.252 4.350 -0.015 0.000 0.267 350 T C 1.733 176.381 174.700 -0.087 0.000 1.039 350 T CA 1.353 63.419 62.100 -0.057 0.000 1.142 350 T CB -0.225 68.627 68.868 -0.027 0.000 0.866 350 T HN 0.394 nan 8.240 nan 0.000 0.444 351 I N -0.786 119.688 120.570 -0.160 0.000 3.735 351 I HA 0.239 4.400 4.170 -0.015 0.000 0.310 351 I C 1.657 177.738 176.117 -0.059 0.000 1.270 351 I CA 0.330 61.532 61.300 -0.163 0.000 1.207 351 I CB -0.400 37.419 38.000 -0.301 0.000 1.013 351 I HN 0.115 nan 8.210 nan 0.000 0.452 352 Q N 2.431 122.181 119.800 -0.083 0.000 2.451 352 Q HA 0.089 4.420 4.340 -0.015 0.000 0.206 352 Q C 0.035 176.031 176.000 -0.007 0.000 0.947 352 Q CA 0.552 56.278 55.803 -0.129 0.000 0.937 352 Q CB 0.332 29.028 28.738 -0.071 0.000 1.025 352 Q HN 0.687 nan 8.270 nan 0.000 0.511 353 K N -1.186 119.237 120.400 0.038 0.000 2.532 353 K HA 0.296 4.607 4.320 -0.015 0.000 0.265 353 K C -0.690 175.978 176.600 0.114 0.000 0.948 353 K CA -0.874 55.471 56.287 0.097 0.000 0.842 353 K CB 1.102 33.655 32.500 0.088 0.000 1.392 353 K HN -0.205 nan 8.250 nan 0.000 0.436 354 N N 0.036 118.841 118.700 0.175 0.000 2.721 354 N HA -0.136 4.595 4.740 -0.015 0.000 0.249 354 N C -1.236 174.398 175.510 0.206 0.000 1.072 354 N CA 1.506 54.693 53.050 0.228 0.000 0.710 354 N CB -1.341 37.259 38.487 0.187 0.000 0.993 354 N HN 0.781 nan 8.380 nan 0.000 0.547 355 T N 0.745 115.415 114.554 0.192 0.000 2.841 355 T HA 0.659 5.000 4.350 -0.015 0.000 0.283 355 T C 0.666 175.435 174.700 0.116 0.000 1.000 355 T CA -0.492 61.634 62.100 0.044 0.000 0.977 355 T CB 1.960 70.715 68.868 -0.188 0.000 0.979 355 T HN 0.058 nan 8.240 nan 0.000 0.446 356 I N 3.135 123.736 120.570 0.051 0.000 2.354 356 I HA 0.444 4.605 4.170 -0.015 0.000 0.292 356 I C -0.853 175.287 176.117 0.038 0.000 0.989 356 I CA -0.655 60.756 61.300 0.185 0.000 1.188 356 I CB 0.893 39.003 38.000 0.183 0.000 1.342 356 I HN 0.493 nan 8.210 nan 0.000 0.457 357 F N 3.265 123.406 119.950 0.319 0.000 2.450 357 F HA 0.498 5.015 4.527 -0.016 0.000 0.332 357 F C 0.413 176.376 175.800 0.272 0.000 1.093 357 F CA -0.485 57.683 58.000 0.280 0.000 1.003 357 F CB 2.033 41.212 39.000 0.299 0.000 1.151 357 F HN 0.245 nan 8.300 nan 0.000 0.474 358 T N 2.865 117.639 114.554 0.367 0.000 2.840 358 T HA 0.262 4.603 4.350 -0.015 0.000 0.287 358 T C -0.372 174.412 174.700 0.139 0.000 0.991 358 T CA -0.807 61.445 62.100 0.253 0.000 0.964 358 T CB 0.875 69.896 68.868 0.255 0.000 0.954 358 T HN 0.624 nan 8.240 nan 0.000 0.438 359 N N 0.189 118.972 118.700 0.138 0.000 2.829 359 N HA -0.136 4.595 4.740 -0.015 0.000 0.250 359 N C 0.111 175.707 175.510 0.144 0.000 1.090 359 N CA 1.091 54.216 53.050 0.125 0.000 0.781 359 N CB -1.808 36.589 38.487 -0.149 0.000 1.124 359 N HN 0.685 nan 8.380 nan 0.000 0.559 360 V N -3.041 117.012 119.914 0.232 0.000 3.234 360 V HA 0.932 5.043 4.120 -0.015 0.000 0.317 360 V C 0.954 177.194 176.094 0.244 0.000 1.081 360 V CA -0.412 62.048 62.300 0.266 0.000 1.037 360 V CB 1.627 33.699 31.823 0.414 0.000 1.148 360 V HN 0.269 nan 8.190 nan 0.000 0.453 361 A N 0.740 123.674 122.820 0.191 0.000 2.271 361 A HA 0.656 4.967 4.320 -0.015 0.000 0.288 361 A C -0.011 177.623 177.584 0.083 0.000 1.094 361 A CA -0.467 51.635 52.037 0.108 0.000 0.828 361 A CB 0.621 19.625 19.000 0.007 0.000 1.091 361 A HN 1.050 nan 8.150 nan 0.000 0.493 362 E N 0.079 120.307 120.200 0.046 0.000 2.234 362 E HA 0.465 4.806 4.350 -0.015 0.000 0.266 362 E C -0.381 176.203 176.600 -0.027 0.000 0.877 362 E CA -0.550 55.857 56.400 0.012 0.000 0.758 362 E CB 1.347 31.060 29.700 0.022 0.000 1.170 362 E HN 0.795 nan 8.360 nan 0.000 0.415 363 T N 0.896 115.412 114.554 -0.063 0.000 2.899 363 T HA 0.184 4.525 4.350 -0.015 0.000 0.284 363 T C 1.028 175.674 174.700 -0.089 0.000 1.004 363 T CA -0.573 61.464 62.100 -0.105 0.000 1.043 363 T CB 1.536 70.320 68.868 -0.139 0.000 1.013 363 T HN 0.298 nan 8.240 nan 0.000 0.518 364 S N 0.898 116.546 115.700 -0.087 0.000 2.447 364 S HA -0.072 4.389 4.470 -0.015 0.000 0.233 364 S C 1.405 175.955 174.600 -0.083 0.000 1.006 364 S CA 0.974 59.132 58.200 -0.071 0.000 0.957 364 S CB -0.399 62.764 63.200 -0.061 0.000 0.773 364 S HN 0.949 nan 8.310 nan 0.000 0.507 365 D N 0.162 120.499 120.400 -0.105 0.000 2.325 365 D HA 0.238 4.869 4.640 -0.015 0.000 0.225 365 D C 1.041 177.238 176.300 -0.171 0.000 1.096 365 D CA 0.452 54.379 54.000 -0.122 0.000 0.844 365 D CB -0.525 40.203 40.800 -0.119 0.000 0.925 365 D HN 0.317 nan 8.370 nan 0.000 0.513 366 G N -0.782 107.920 108.800 -0.164 0.000 2.132 366 G HA2 -0.096 3.856 3.960 -0.015 0.000 0.228 366 G HA3 -0.096 3.856 3.960 -0.015 0.000 0.228 366 G C 0.492 175.204 174.900 -0.313 0.000 1.000 366 G CA -0.128 44.850 45.100 -0.202 0.000 0.693 366 G HN 0.792 nan 8.290 nan 0.000 0.515 367 G N -1.553 107.089 108.800 -0.264 0.000 2.753 367 G HA2 0.920 4.871 3.960 -0.015 0.000 0.285 367 G HA3 0.920 4.871 3.960 -0.015 0.000 0.285 367 G C 0.194 175.076 174.900 -0.029 0.000 1.344 367 G CA 0.137 45.101 45.100 -0.226 0.000 1.050 367 G HN 1.512 nan 8.290 nan 0.000 0.532 368 V N -2.967 116.964 119.914 0.029 0.000 2.850 368 V HA 0.849 4.961 4.120 -0.015 0.000 0.315 368 V C -1.065 174.903 176.094 -0.209 0.000 1.064 368 V CA -1.149 61.058 62.300 -0.155 0.000 0.979 368 V CB 1.583 33.142 31.823 -0.440 0.000 1.039 368 V HN 0.685 nan 8.190 nan 0.000 0.452 369 Y N 2.004 122.084 120.300 -0.367 0.000 2.571 369 Y HA 0.795 5.336 4.550 -0.015 0.000 0.341 369 Y C -1.358 174.414 175.900 -0.213 0.000 1.076 369 Y CA -0.888 56.933 58.100 -0.464 0.000 1.029 369 Y CB 2.284 40.592 38.460 -0.253 0.000 1.308 369 Y HN 1.105 nan 8.280 nan 0.000 0.461 370 W N 1.052 122.166 121.300 -0.310 0.000 3.057 370 W HA 0.597 5.247 4.660 -0.016 0.000 0.328 370 W C -1.560 174.803 176.519 -0.261 0.000 1.232 370 W CA -1.123 56.094 57.345 -0.214 0.000 1.187 370 W CB 0.159 29.543 29.460 -0.127 0.000 1.417 370 W HN 0.363 nan 8.180 nan 0.000 0.569 371 E N 1.049 121.343 120.200 0.157 0.000 2.529 371 E HA 0.375 4.717 4.350 -0.015 0.000 0.259 371 E C 1.228 177.942 176.600 0.189 0.000 0.966 371 E CA 2.539 59.012 56.400 0.122 0.000 0.937 371 E CB 0.210 29.972 29.700 0.105 0.000 0.923 371 E HN 1.210 nan 8.360 nan 0.000 0.468 372 G N 2.991 111.845 108.800 0.091 0.000 2.162 372 G HA2 -0.351 3.600 3.960 -0.015 0.000 0.260 372 G HA3 -0.351 3.600 3.960 -0.015 0.000 0.260 372 G C 0.909 175.836 174.900 0.044 0.000 0.976 372 G CA 0.360 45.508 45.100 0.080 0.000 0.655 372 G HN 0.622 nan 8.290 nan 0.000 0.533 373 I N 0.106 120.600 120.570 -0.127 0.000 2.493 373 I HA 0.028 4.189 4.170 -0.015 0.000 0.254 373 I C 1.372 177.345 176.117 -0.241 0.000 1.160 373 I CA 1.691 62.788 61.300 -0.338 0.000 1.445 373 I CB -0.003 37.338 38.000 -1.098 0.000 1.086 373 I HN 0.255 nan 8.210 nan 0.000 0.433 374 D N 2.194 122.481 120.400 -0.187 0.000 2.772 374 D HA -0.219 4.412 4.640 -0.015 0.000 0.233 374 D C -0.498 175.754 176.300 -0.080 0.000 1.143 374 D CA 0.776 54.720 54.000 -0.094 0.000 0.700 374 D CB -0.884 39.869 40.800 -0.078 0.000 1.076 374 D HN 0.595 nan 8.370 nan 0.000 0.430 375 E N 0.676 120.827 120.200 -0.081 0.000 2.244 375 E HA 0.338 4.679 4.350 -0.015 0.000 0.260 375 E C -2.178 174.474 176.600 0.085 0.000 0.884 375 E CA -1.755 54.637 56.400 -0.014 0.000 0.777 375 E CB 1.621 31.297 29.700 -0.039 0.000 1.197 375 E HN 0.137 nan 8.360 nan 0.000 0.416 376 P HA 0.070 nan 4.420 nan 0.000 0.268 376 P C -0.539 176.793 177.300 0.053 0.000 1.205 376 P CA 0.069 63.209 63.100 0.066 0.000 0.771 376 P CB 0.932 32.648 31.700 0.028 0.000 0.858 377 L N 1.541 122.779 121.223 0.025 0.000 2.344 377 L HA 0.549 4.881 4.340 -0.015 0.000 0.272 377 L C 0.959 177.807 176.870 -0.036 0.000 1.035 377 L CA -1.278 53.542 54.840 -0.032 0.000 0.807 377 L CB 1.183 43.166 42.059 -0.126 0.000 1.237 377 L HN 0.412 nan 8.230 nan 0.000 0.442 378 A N 2.866 125.662 122.820 -0.041 0.000 2.498 378 A HA 0.363 4.674 4.320 -0.015 0.000 0.239 378 A C -2.232 175.327 177.584 -0.043 0.000 1.068 378 A CA -0.867 51.148 52.037 -0.037 0.000 0.766 378 A CB -0.723 18.254 19.000 -0.038 0.000 1.003 378 A HN 0.452 nan 8.150 nan 0.000 0.497 379 P HA 0.267 nan 4.420 nan 0.000 0.264 379 P C 1.082 178.358 177.300 -0.040 0.000 1.183 379 P CA 1.683 64.761 63.100 -0.036 0.000 0.763 379 P CB 0.612 32.295 31.700 -0.029 0.000 0.807 380 G N 1.121 109.895 108.800 -0.043 0.000 2.284 380 G HA2 -0.224 3.728 3.960 -0.015 0.000 0.230 380 G HA3 -0.224 3.728 3.960 -0.015 0.000 0.230 380 G C 0.071 174.940 174.900 -0.052 0.000 1.021 380 G CA -0.139 44.935 45.100 -0.043 0.000 0.619 380 G HN 0.556 nan 8.290 nan 0.000 0.510 381 V N 2.177 122.053 119.914 -0.063 0.000 2.572 381 V HA 0.556 4.667 4.120 -0.015 0.000 0.291 381 V C 0.998 177.040 176.094 -0.087 0.000 1.039 381 V CA 0.957 63.209 62.300 -0.080 0.000 1.055 381 V CB 1.296 33.060 31.823 -0.098 0.000 0.969 381 V HN 0.569 nan 8.190 nan 0.000 0.482 382 T N 5.685 120.194 114.554 -0.075 0.000 2.948 382 T HA 0.745 5.086 4.350 -0.015 0.000 0.285 382 T C -0.657 174.007 174.700 -0.060 0.000 1.019 382 T CA -0.562 61.505 62.100 -0.055 0.000 1.013 382 T CB 1.018 69.868 68.868 -0.030 0.000 1.117 382 T HN 0.407 nan 8.240 nan 0.000 0.533 383 I N 1.997 122.567 120.570 -0.001 0.000 2.498 383 I HA 0.336 4.497 4.170 -0.015 0.000 0.290 383 I C -0.198 175.976 176.117 0.095 0.000 1.032 383 I CA -0.780 60.535 61.300 0.025 0.000 1.073 383 I CB 2.545 40.601 38.000 0.093 0.000 1.251 383 I HN 0.552 nan 8.210 nan 0.000 0.426 384 T N 3.998 118.585 114.554 0.055 0.000 2.771 384 T HA 0.310 4.651 4.350 -0.015 0.000 0.281 384 T C 0.227 174.957 174.700 0.050 0.000 0.982 384 T CA -0.601 61.537 62.100 0.064 0.000 0.978 384 T CB 1.238 70.127 68.868 0.036 0.000 0.930 384 T HN 0.742 nan 8.240 nan 0.000 0.447 385 S N 3.607 119.336 115.700 0.049 0.000 2.617 385 S HA 0.141 4.602 4.470 -0.015 0.000 0.259 385 S C 1.501 176.118 174.600 0.029 0.000 1.301 385 S CA -0.920 57.265 58.200 -0.024 0.000 0.984 385 S CB 0.346 63.513 63.200 -0.055 0.000 0.954 385 S HN 0.926 nan 8.310 nan 0.000 0.572 386 W N 0.503 121.772 121.300 -0.052 0.000 2.721 386 W HA 0.105 4.756 4.660 -0.016 0.000 0.245 386 W C 0.350 176.867 176.519 -0.004 0.000 1.276 386 W CA 0.407 57.745 57.345 -0.011 0.000 1.342 386 W CB -0.777 28.686 29.460 0.004 0.000 1.135 386 W HN 0.635 nan 8.180 nan 0.000 0.654 387 K N 1.056 121.024 120.400 -0.719 0.000 2.387 387 K HA -0.045 4.266 4.320 -0.015 0.000 0.198 387 K C 0.422 176.845 176.600 -0.296 0.000 1.022 387 K CA -0.003 55.855 56.287 -0.714 0.000 1.128 387 K CB -0.367 31.674 32.500 -0.766 0.000 0.853 387 K HN -0.132 nan 8.250 nan 0.000 0.523 388 N N 1.929 120.534 118.700 -0.158 0.000 2.754 388 N HA -0.143 4.588 4.740 -0.015 0.000 0.248 388 N C -1.398 174.086 175.510 -0.043 0.000 1.093 388 N CA 0.919 53.932 53.050 -0.062 0.000 0.699 388 N CB -0.572 37.886 38.487 -0.048 0.000 1.016 388 N HN 0.158 nan 8.380 nan 0.000 0.552 389 K N 0.321 120.703 120.400 -0.030 0.000 2.375 389 K HA 0.308 4.620 4.320 -0.015 0.000 0.249 389 K C -0.008 176.637 176.600 0.074 0.000 0.942 389 K CA -0.792 55.502 56.287 0.012 0.000 0.806 389 K CB 1.237 33.741 32.500 0.006 0.000 1.227 389 K HN 0.029 nan 8.250 nan 0.000 0.430 390 E N 0.919 121.161 120.200 0.070 0.000 2.413 390 E HA 0.022 4.363 4.350 -0.015 0.000 0.263 390 E C -0.719 175.989 176.600 0.180 0.000 1.015 390 E CA 0.327 56.786 56.400 0.099 0.000 0.916 390 E CB 0.521 30.248 29.700 0.044 0.000 0.947 390 E HN 0.448 nan 8.360 nan 0.000 0.440 391 W N 2.446 123.736 121.300 -0.017 0.000 3.022 391 W HA 0.397 5.045 4.660 -0.020 0.000 0.335 391 W C -0.739 175.773 176.519 -0.012 0.000 1.133 391 W CA -0.554 56.791 57.345 -0.001 0.000 1.219 391 W CB 1.268 30.745 29.460 0.029 0.000 1.409 391 W HN 0.322 nan 8.180 nan 0.000 0.507 392 R N 4.461 124.498 120.500 -0.772 0.000 2.744 392 R HA 0.331 4.662 4.340 -0.015 0.000 0.279 392 R C -2.029 173.428 176.300 -1.405 0.000 0.977 392 R CA -1.745 53.900 56.100 -0.759 0.000 0.906 392 R CB 2.119 32.181 30.300 -0.397 0.000 1.197 392 R HN 0.161 nan 8.270 nan 0.000 0.463 393 P HA -0.153 nan 4.420 nan 0.000 0.226 393 P C 0.692 177.769 177.300 -0.373 0.000 1.146 393 P CA 0.996 63.747 63.100 -0.581 0.000 0.773 393 P CB 0.380 32.036 31.700 -0.073 0.000 0.772 394 Q N -0.599 118.973 119.800 -0.381 0.000 2.403 394 Q HA 0.024 4.355 4.340 -0.015 0.000 0.203 394 Q C 0.045 175.911 176.000 -0.223 0.000 0.932 394 Q CA 0.342 56.012 55.803 -0.221 0.000 0.945 394 Q CB -0.497 28.139 28.738 -0.171 0.000 1.045 394 Q HN 0.185 nan 8.270 nan 0.000 0.511 395 D N -0.296 119.878 120.400 -0.378 0.000 2.358 395 D HA -0.047 4.584 4.640 -0.015 0.000 0.244 395 D C 0.513 176.782 176.300 -0.053 0.000 1.163 395 D CA -0.020 53.827 54.000 -0.254 0.000 0.945 395 D CB 0.672 41.218 40.800 -0.423 0.000 1.152 395 D HN 0.190 nan 8.370 nan 0.000 0.451 396 E N -0.274 119.937 120.200 0.018 0.000 2.274 396 E HA -0.104 4.237 4.350 -0.015 0.000 0.194 396 E C -0.081 176.605 176.600 0.145 0.000 0.996 396 E CA 0.558 56.998 56.400 0.067 0.000 0.840 396 E CB 0.330 30.060 29.700 0.050 0.000 0.772 396 E HN 0.572 nan 8.360 nan 0.000 0.491 397 E N 0.449 120.796 120.200 0.246 0.000 2.320 397 E HA 0.441 4.782 4.350 -0.015 0.000 0.264 397 E C -2.567 174.321 176.600 0.479 0.000 0.923 397 E CA -2.630 53.953 56.400 0.305 0.000 0.796 397 E CB 1.609 31.472 29.700 0.272 0.000 1.262 397 E HN -0.158 nan 8.360 nan 0.000 0.428 398 P HA -0.011 nan 4.420 nan 0.000 0.274 398 P C 0.855 178.145 177.300 -0.017 0.000 1.231 398 P CA -0.502 62.721 63.100 0.204 0.000 0.790 398 P CB 0.944 32.688 31.700 0.073 0.000 0.951 399 C N 0.242 119.193 119.300 -0.581 0.000 2.468 399 C HA 0.476 4.927 4.460 -0.015 0.000 0.277 399 C C 1.086 175.992 174.990 -0.140 0.000 1.400 399 C CA 0.263 58.683 59.018 -0.997 0.000 1.770 399 C CB -1.343 25.325 27.740 -1.787 0.000 1.905 399 C HN 0.622 nan 8.230 nan 0.000 0.519 400 A N 0.015 122.800 122.820 -0.058 0.000 2.374 400 A HA 0.577 4.889 4.320 -0.015 0.000 0.317 400 A C -0.421 176.937 177.584 -0.377 0.000 1.094 400 A CA -0.371 51.635 52.037 -0.052 0.000 0.765 400 A CB 0.164 19.193 19.000 0.048 0.000 1.268 400 A HN 0.581 nan 8.150 nan 0.000 0.438 401 H N 2.877 121.341 119.070 -1.009 0.000 2.871 401 H HA 0.102 4.652 4.556 -0.010 0.000 0.355 401 H C -1.537 173.483 175.328 -0.514 0.000 1.092 401 H CA -0.670 54.713 56.048 -1.108 0.000 1.420 401 H CB 1.414 30.243 29.762 -1.555 0.000 1.400 401 H HN 0.372 nan 8.280 nan 0.000 0.604 402 P HA -0.106 nan 4.420 nan 0.000 0.226 402 P C 0.606 177.769 177.300 -0.229 0.000 1.153 402 P CA 1.044 63.902 63.100 -0.404 0.000 0.777 402 P CB 0.370 31.840 31.700 -0.383 0.000 0.794 403 N N -0.079 118.600 118.700 -0.036 0.000 2.273 403 N HA 0.022 4.753 4.740 -0.015 0.000 0.231 403 N C -0.211 175.259 175.510 -0.068 0.000 1.134 403 N CA -0.234 52.812 53.050 -0.006 0.000 0.856 403 N CB -0.128 38.362 38.487 0.005 0.000 1.068 403 N HN -0.016 nan 8.380 nan 0.000 0.510 404 S N -0.217 115.411 115.700 -0.120 0.000 2.573 404 S HA 0.315 4.776 4.470 -0.015 0.000 0.277 404 S C 0.149 174.601 174.600 -0.246 0.000 1.346 404 S CA -0.318 57.785 58.200 -0.162 0.000 1.034 404 S CB 1.181 64.300 63.200 -0.135 0.000 0.879 404 S HN 0.128 nan 8.310 nan 0.000 0.528 405 R N 0.485 120.846 120.500 -0.233 0.000 2.808 405 R HA 0.512 4.843 4.340 -0.015 0.000 0.272 405 R C -1.082 175.064 176.300 -0.256 0.000 0.995 405 R CA -0.689 55.120 56.100 -0.485 0.000 0.917 405 R CB 1.390 31.171 30.300 -0.866 0.000 1.217 405 R HN 0.782 nan 8.270 nan 0.000 0.471 406 F N -1.296 118.471 119.950 -0.306 0.000 2.470 406 F HA 0.696 5.214 4.527 -0.014 0.000 0.329 406 F C -0.177 175.478 175.800 -0.242 0.000 1.072 406 F CA -1.443 56.334 58.000 -0.371 0.000 0.989 406 F CB 1.198 39.933 39.000 -0.442 0.000 1.193 406 F HN 0.322 nan 8.300 nan 0.000 0.481 407 C N 3.002 122.334 119.300 0.053 0.000 2.407 407 C HA 0.764 5.215 4.460 -0.015 0.000 0.328 407 C C -0.640 174.409 174.990 0.098 0.000 1.137 407 C CA 0.103 59.217 59.018 0.160 0.000 1.390 407 C CB -0.037 27.814 27.740 0.184 0.000 1.989 407 C HN 1.104 nan 8.230 nan 0.000 0.432 408 T N 6.670 121.311 114.554 0.145 0.000 2.909 408 T HA 0.633 4.975 4.350 -0.015 0.000 0.299 408 T C -2.991 171.687 174.700 -0.037 0.000 1.073 408 T CA -1.021 61.117 62.100 0.063 0.000 0.999 408 T CB 1.925 70.843 68.868 0.083 0.000 1.098 408 T HN 0.473 nan 8.240 nan 0.000 0.477 409 P HA 0.259 nan 4.420 nan 0.000 0.271 409 P C 0.011 177.128 177.300 -0.306 0.000 1.220 409 P CA -0.117 62.893 63.100 -0.150 0.000 0.768 409 P CB 0.601 32.263 31.700 -0.063 0.000 0.848 410 A N 3.322 125.802 122.820 -0.565 0.000 2.015 410 A HA -0.143 4.168 4.320 -0.015 0.000 0.219 410 A C 2.057 179.272 177.584 -0.615 0.000 1.163 410 A CA 1.883 53.337 52.037 -0.972 0.000 0.646 410 A CB -1.452 16.762 19.000 -1.310 0.000 0.806 410 A HN 0.573 nan 8.150 nan 0.000 0.448 411 S N -0.445 115.060 115.700 -0.325 0.000 2.469 411 S HA -0.202 4.259 4.470 -0.015 0.000 0.238 411 S C 1.619 176.172 174.600 -0.079 0.000 0.998 411 S CA 1.335 59.468 58.200 -0.112 0.000 0.957 411 S CB -0.427 62.845 63.200 0.121 0.000 0.764 411 S HN 0.702 nan 8.310 nan 0.000 0.514 412 Q N -0.161 119.591 119.800 -0.080 0.000 2.451 412 Q HA 0.192 4.524 4.340 -0.015 0.000 0.206 412 Q C 0.638 176.629 176.000 -0.014 0.000 0.947 412 Q CA -0.016 55.771 55.803 -0.026 0.000 0.937 412 Q CB 0.014 28.745 28.738 -0.011 0.000 1.025 412 Q HN 0.662 nan 8.270 nan 0.000 0.511 413 C N 2.822 122.114 119.300 -0.014 0.000 2.648 413 C HA 0.119 4.570 4.460 -0.015 0.000 0.415 413 C C -0.959 174.025 174.990 -0.010 0.000 1.366 413 C CA -1.710 57.327 59.018 0.030 0.000 1.756 413 C CB 0.471 28.291 27.740 0.134 0.000 2.549 413 C HN 0.339 nan 8.230 nan 0.000 0.597 414 P HA -0.056 nan 4.420 nan 0.000 0.226 414 P C 0.440 177.739 177.300 -0.001 0.000 1.153 414 P CA 1.340 64.438 63.100 -0.004 0.000 0.777 414 P CB -0.164 31.533 31.700 -0.005 0.000 0.794 415 I N -4.460 116.106 120.570 -0.006 0.000 3.762 415 I HA 0.341 4.502 4.170 -0.015 0.000 0.333 415 I C 0.358 176.474 176.117 -0.001 0.000 1.566 415 I CA -1.489 59.812 61.300 0.002 0.000 1.129 415 I CB -0.714 37.288 38.000 0.004 0.000 1.218 415 I HN -0.336 nan 8.210 nan 0.000 0.456 416 I N 2.144 122.691 120.570 -0.038 0.000 2.775 416 I HA -0.002 4.159 4.170 -0.015 0.000 0.290 416 I C 0.530 176.652 176.117 0.009 0.000 1.203 416 I CA 0.492 61.723 61.300 -0.114 0.000 1.433 416 I CB 0.179 37.965 38.000 -0.358 0.000 1.354 416 I HN 0.400 nan 8.210 nan 0.000 0.579 417 D N 8.687 129.142 120.400 0.092 0.000 2.382 417 D HA 0.195 4.826 4.640 -0.015 0.000 0.245 417 D C -1.594 174.888 176.300 0.302 0.000 1.120 417 D CA -1.143 52.986 54.000 0.215 0.000 0.890 417 D CB 1.101 42.090 40.800 0.316 0.000 1.201 417 D HN 0.357 nan 8.370 nan 0.000 0.433 418 P HA -0.077 nan 4.420 nan 0.000 0.225 418 P C 0.151 177.582 177.300 0.218 0.000 1.148 418 P CA 0.664 63.899 63.100 0.226 0.000 0.779 418 P CB 0.145 31.937 31.700 0.153 0.000 0.780 419 A N -0.529 122.431 122.820 0.233 0.000 2.423 419 A HA 0.090 4.401 4.320 -0.015 0.000 0.246 419 A C 1.605 179.264 177.584 0.125 0.000 1.278 419 A CA -0.643 51.469 52.037 0.126 0.000 0.903 419 A CB -1.364 17.681 19.000 0.075 0.000 0.997 419 A HN 0.319 nan 8.150 nan 0.000 0.510 420 W N 0.568 121.893 121.300 0.041 0.000 2.525 420 W HA 0.006 4.658 4.660 -0.014 0.000 0.259 420 W C -0.054 176.459 176.519 -0.010 0.000 1.253 420 W CA 1.173 58.534 57.345 0.026 0.000 1.262 420 W CB -0.304 29.190 29.460 0.057 0.000 1.122 420 W HN 0.503 nan 8.180 nan 0.000 0.607 421 E N 0.937 120.771 120.200 -0.609 0.000 2.548 421 E HA 0.027 4.368 4.350 -0.015 0.000 0.206 421 E C 0.265 176.677 176.600 -0.314 0.000 1.005 421 E CA -0.158 55.852 56.400 -0.649 0.000 0.951 421 E CB 0.609 29.798 29.700 -0.852 0.000 1.035 421 E HN -0.056 nan 8.360 nan 0.000 0.470 422 S N 2.629 118.213 115.700 -0.193 0.000 2.510 422 S HA 0.094 4.555 4.470 -0.015 0.000 0.279 422 S C -1.388 173.140 174.600 -0.122 0.000 1.284 422 S CA -1.354 56.769 58.200 -0.129 0.000 1.059 422 S CB 0.721 63.869 63.200 -0.086 0.000 0.901 422 S HN -0.007 nan 8.310 nan 0.000 0.491 423 P HA 0.045 nan 4.420 nan 0.000 0.237 423 P C 0.386 177.637 177.300 -0.082 0.000 1.178 423 P CA 0.450 63.494 63.100 -0.093 0.000 0.766 423 P CB 0.181 31.832 31.700 -0.081 0.000 0.876 424 E N 0.125 120.277 120.200 -0.080 0.000 2.435 424 E HA 0.156 4.497 4.350 -0.015 0.000 0.195 424 E C 1.477 178.023 176.600 -0.089 0.000 1.029 424 E CA 0.541 56.896 56.400 -0.076 0.000 0.865 424 E CB -0.864 28.798 29.700 -0.064 0.000 0.833 424 E HN 0.259 nan 8.360 nan 0.000 0.510 425 G N 0.862 109.602 108.800 -0.100 0.000 2.804 425 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.230 425 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.230 425 G C 0.023 174.813 174.900 -0.183 0.000 1.386 425 G CA 0.039 45.066 45.100 -0.120 0.000 0.875 425 G HN 0.521 nan 8.290 nan 0.000 0.557 426 V N -2.775 116.980 119.914 -0.264 0.000 2.715 426 V HA 0.885 4.996 4.120 -0.015 0.000 0.310 426 V C -2.337 173.573 176.094 -0.307 0.000 1.054 426 V CA -1.981 60.031 62.300 -0.479 0.000 0.928 426 V CB 2.442 33.587 31.823 -1.131 0.000 1.007 426 V HN 0.914 nan 8.190 nan 0.000 0.437 427 P HA 0.411 nan 4.420 nan 0.000 0.287 427 P C -0.788 176.522 177.300 0.017 0.000 1.294 427 P CA -0.173 62.886 63.100 -0.069 0.000 0.776 427 P CB 1.081 32.773 31.700 -0.013 0.000 0.889 428 I N 4.132 124.701 120.570 -0.002 0.000 2.371 428 I HA 0.160 4.321 4.170 -0.015 0.000 0.290 428 I C 1.395 177.554 176.117 0.070 0.000 1.028 428 I CA 0.017 61.353 61.300 0.061 0.000 1.345 428 I CB 0.476 38.495 38.000 0.032 0.000 1.407 428 I HN 0.425 nan 8.210 nan 0.000 0.501 429 E N 3.685 123.943 120.200 0.097 0.000 2.473 429 E HA 0.266 4.607 4.350 -0.015 0.000 0.204 429 E C 0.723 177.396 176.600 0.121 0.000 0.994 429 E CA -0.111 56.338 56.400 0.081 0.000 0.945 429 E CB 1.181 30.894 29.700 0.023 0.000 0.990 429 E HN 0.784 nan 8.360 nan 0.000 0.493 430 G N 1.004 109.896 108.800 0.153 0.000 2.706 430 G HA2 0.609 4.560 3.960 -0.015 0.000 0.297 430 G HA3 0.609 4.560 3.960 -0.015 0.000 0.297 430 G C -1.280 173.719 174.900 0.165 0.000 1.403 430 G CA -0.618 44.615 45.100 0.221 0.000 0.954 430 G HN -0.040 nan 8.290 nan 0.000 0.500 431 I N 1.369 122.008 120.570 0.115 0.000 2.436 431 I HA 0.448 4.609 4.170 -0.015 0.000 0.289 431 I C -0.618 175.380 176.117 -0.199 0.000 1.010 431 I CA -0.741 60.516 61.300 -0.071 0.000 1.098 431 I CB 2.221 40.160 38.000 -0.102 0.000 1.266 431 I HN 0.207 nan 8.210 nan 0.000 0.434 432 I N 5.737 126.139 120.570 -0.280 0.000 2.406 432 I HA 0.406 4.567 4.170 -0.015 0.000 0.290 432 I C -0.833 175.038 176.117 -0.410 0.000 0.999 432 I CA -0.455 60.723 61.300 -0.204 0.000 1.124 432 I CB 1.331 39.310 38.000 -0.036 0.000 1.289 432 I HN 0.274 nan 8.210 nan 0.000 0.441 433 F N 3.231 123.123 119.950 -0.097 0.000 2.440 433 F HA 0.879 5.397 4.527 -0.015 0.000 0.328 433 F C 0.810 176.402 175.800 -0.347 0.000 1.070 433 F CA -0.748 57.155 58.000 -0.163 0.000 1.011 433 F CB 1.981 40.865 39.000 -0.193 0.000 1.226 433 F HN 0.491 nan 8.300 nan 0.000 0.491 434 G N -0.528 108.238 108.800 -0.057 0.000 2.355 434 G HA2 0.547 4.499 3.960 -0.015 0.000 0.296 434 G HA3 0.547 4.499 3.960 -0.015 0.000 0.296 434 G C -1.328 173.390 174.900 -0.304 0.000 1.507 434 G CA -0.073 44.674 45.100 -0.589 0.000 0.823 434 G HN 1.032 nan 8.290 nan 0.000 0.569 435 G N -1.017 107.590 108.800 -0.322 0.000 2.706 435 G HA2 0.619 4.570 3.960 -0.015 0.000 0.307 435 G HA3 0.619 4.570 3.960 -0.015 0.000 0.307 435 G C -1.311 173.504 174.900 -0.142 0.000 1.307 435 G CA -0.966 44.013 45.100 -0.201 0.000 0.790 435 G HN 0.593 nan 8.290 nan 0.000 0.503 436 R N 0.954 121.315 120.500 -0.231 0.000 2.220 436 R HA 0.461 4.792 4.340 -0.015 0.000 0.340 436 R C -0.614 175.649 176.300 -0.061 0.000 1.076 436 R CA -0.423 55.529 56.100 -0.247 0.000 0.920 436 R CB 0.754 30.745 30.300 -0.515 0.000 1.062 436 R HN 0.090 nan 8.270 nan 0.000 0.469 437 R N 4.039 124.574 120.500 0.059 0.000 2.412 437 R HA 0.195 4.526 4.340 -0.015 0.000 0.304 437 R C -2.041 174.299 176.300 0.067 0.000 1.066 437 R CA -2.213 53.910 56.100 0.038 0.000 0.923 437 R CB 1.624 31.947 30.300 0.039 0.000 1.156 437 R HN 0.421 nan 8.270 nan 0.000 0.513 438 P HA 0.012 nan 4.420 nan 0.000 0.229 438 P C -0.152 177.150 177.300 0.003 0.000 1.160 438 P CA 0.623 63.762 63.100 0.064 0.000 0.777 438 P CB 0.656 32.376 31.700 0.032 0.000 0.814 439 A N -1.622 121.168 122.820 -0.050 0.000 2.515 439 A HA 0.660 4.971 4.320 -0.015 0.000 0.296 439 A C 0.973 178.256 177.584 -0.501 0.000 1.094 439 A CA -0.037 51.894 52.037 -0.176 0.000 0.718 439 A CB 1.066 20.018 19.000 -0.080 0.000 1.307 439 A HN 0.147 nan 8.150 nan 0.000 0.408 440 G N -0.729 107.583 108.800 -0.813 0.000 2.396 440 G HA2 -0.175 3.777 3.960 -0.015 0.000 0.242 440 G HA3 -0.175 3.777 3.960 -0.015 0.000 0.242 440 G C 0.313 174.773 174.900 -0.734 0.000 1.069 440 G CA 0.466 44.559 45.100 -1.678 0.000 0.633 440 G HN 1.666 nan 8.290 nan 0.000 0.517 441 V N 3.361 123.069 119.914 -0.344 0.000 2.370 441 V HA 0.497 4.608 4.120 -0.015 0.000 0.279 441 V C -1.588 174.521 176.094 0.026 0.000 1.029 441 V CA -1.489 60.851 62.300 0.066 0.000 0.870 441 V CB 1.651 33.562 31.823 0.148 0.000 0.984 441 V HN 0.122 nan 8.190 nan 0.000 0.451 442 P HA 0.048 nan 4.420 nan 0.000 0.269 442 P C 0.845 177.977 177.300 -0.281 0.000 1.217 442 P CA -0.261 62.744 63.100 -0.158 0.000 0.783 442 P CB 0.640 32.341 31.700 0.002 0.000 0.898 443 L N 3.196 123.970 121.223 -0.750 0.000 2.013 443 L HA -0.072 4.259 4.340 -0.015 0.000 0.212 443 L C 0.538 177.186 176.870 -0.371 0.000 1.073 443 L CA 2.130 56.550 54.840 -0.699 0.000 0.753 443 L CB -0.158 41.208 42.059 -1.155 0.000 0.890 443 L HN 0.210 nan 8.230 nan 0.000 0.432 444 V N -1.034 118.771 119.914 -0.181 0.000 2.969 444 V HA 0.452 4.563 4.120 -0.015 0.000 0.304 444 V C -1.639 174.629 176.094 0.289 0.000 1.192 444 V CA -0.577 61.748 62.300 0.043 0.000 0.962 444 V CB 1.922 33.750 31.823 0.008 0.000 1.045 444 V HN 0.369 nan 8.190 nan 0.000 0.428 445 Y N 2.349 122.806 120.300 0.262 0.000 2.615 445 Y HA 0.826 5.366 4.550 -0.017 0.000 0.341 445 Y C -0.878 175.344 175.900 0.536 0.000 1.089 445 Y CA -1.002 57.306 58.100 0.346 0.000 1.049 445 Y CB 1.661 40.246 38.460 0.209 0.000 1.296 445 Y HN 0.713 nan 8.280 nan 0.000 0.470 446 E N 1.935 122.570 120.200 0.726 0.000 2.187 446 E HA 0.703 5.044 4.350 -0.015 0.000 0.268 446 E C -0.902 175.956 176.600 0.430 0.000 0.896 446 E CA -1.128 55.573 56.400 0.502 0.000 0.766 446 E CB 1.785 31.828 29.700 0.571 0.000 1.142 446 E HN 1.043 nan 8.360 nan 0.000 0.408 447 A N 4.222 127.175 122.820 0.221 0.000 2.466 447 A HA 0.122 4.433 4.320 -0.015 0.000 0.238 447 A C 0.925 178.748 177.584 0.397 0.000 1.074 447 A CA -0.092 52.118 52.037 0.289 0.000 0.774 447 A CB 0.255 19.280 19.000 0.041 0.000 1.015 447 A HN 0.859 nan 8.150 nan 0.000 0.498 448 L N 1.027 122.580 121.223 0.550 0.000 2.395 448 L HA 0.064 4.396 4.340 -0.015 0.000 0.218 448 L C 0.969 177.998 176.870 0.265 0.000 1.130 448 L CA 1.143 56.134 54.840 0.252 0.000 0.826 448 L CB -0.553 41.468 42.059 -0.062 0.000 0.941 448 L HN 0.917 nan 8.230 nan 0.000 0.451 449 S N -3.970 111.906 115.700 0.293 0.000 2.643 449 S HA 0.017 4.479 4.470 -0.015 0.000 0.266 449 S C -0.116 174.675 174.600 0.318 0.000 1.130 449 S CA -0.929 57.435 58.200 0.273 0.000 0.817 449 S CB 0.121 63.460 63.200 0.231 0.000 1.107 449 S HN 0.196 nan 8.310 nan 0.000 0.471 450 W N 1.253 122.636 121.300 0.138 0.000 2.335 450 W HA -0.172 4.481 4.660 -0.013 0.000 0.311 450 W C 1.786 178.422 176.519 0.196 0.000 1.213 450 W CA 2.331 59.769 57.345 0.154 0.000 1.274 450 W CB -0.416 29.102 29.460 0.098 0.000 1.148 450 W HN 0.923 nan 8.180 nan 0.000 0.498 451 Q N -1.220 118.753 119.800 0.288 0.000 2.061 451 Q HA -0.315 4.016 4.340 -0.015 0.000 0.204 451 Q C 2.388 178.505 176.000 0.194 0.000 0.984 451 Q CA 2.144 58.070 55.803 0.205 0.000 0.846 451 Q CB -0.941 27.931 28.738 0.223 0.000 0.902 451 Q HN 0.464 nan 8.270 nan 0.000 0.421 452 H N -0.626 118.508 119.070 0.107 0.000 2.352 452 H HA -0.111 4.436 4.556 -0.015 0.000 0.299 452 H C 1.948 177.370 175.328 0.155 0.000 1.097 452 H CA 1.228 57.349 56.048 0.123 0.000 1.311 452 H CB 0.038 29.848 29.762 0.081 0.000 1.377 452 H HN 0.353 nan 8.280 nan 0.000 0.504 453 G N 0.183 108.956 108.800 -0.044 0.000 2.422 453 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.218 453 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.218 453 G C 1.859 176.637 174.900 -0.204 0.000 1.146 453 G CA 0.900 45.907 45.100 -0.154 0.000 0.769 453 G HN 0.337 nan 8.290 nan 0.000 0.547 454 V N 0.501 120.280 119.914 -0.224 0.000 2.407 454 V HA -0.132 3.979 4.120 -0.015 0.000 0.248 454 V C 2.311 178.388 176.094 -0.028 0.000 1.055 454 V CA 1.746 63.982 62.300 -0.106 0.000 1.049 454 V CB -0.659 31.160 31.823 -0.007 0.000 0.662 454 V HN 0.408 nan 8.190 nan 0.000 0.455 455 F N 0.816 120.722 119.950 -0.074 0.000 2.126 455 F HA -0.195 4.324 4.527 -0.014 0.000 0.299 455 F C 2.215 177.937 175.800 -0.129 0.000 1.096 455 F CA 1.855 59.838 58.000 -0.028 0.000 1.255 455 F CB -0.360 38.674 39.000 0.057 0.000 0.997 455 F HN -0.038 nan 8.300 nan 0.000 0.479 456 V N 0.693 120.449 119.914 -0.264 0.000 2.343 456 V HA -0.262 3.849 4.120 -0.015 0.000 0.247 456 V C 2.787 178.465 176.094 -0.694 0.000 1.051 456 V CA 2.003 64.077 62.300 -0.377 0.000 1.036 456 V CB -1.664 30.045 31.823 -0.191 0.000 0.654 456 V HN 0.576 nan 8.190 nan 0.000 0.451 457 G N -0.370 107.704 108.800 -1.210 0.000 2.446 457 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.217 457 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.217 457 G C 1.754 176.074 174.900 -0.967 0.000 1.168 457 G CA 1.058 44.831 45.100 -2.212 0.000 0.771 457 G HN 0.627 nan 8.290 nan 0.000 0.551 458 A N 0.760 123.369 122.820 -0.351 0.000 2.019 458 A HA 0.338 4.649 4.320 -0.015 0.000 0.219 458 A C 2.549 180.101 177.584 -0.054 0.000 1.164 458 A CA 2.061 54.176 52.037 0.131 0.000 0.644 458 A CB -0.406 18.704 19.000 0.183 0.000 0.805 458 A HN 0.849 nan 8.150 nan 0.000 0.449 459 A N -1.245 121.345 122.820 -0.384 0.000 2.275 459 A HA 0.455 4.766 4.320 -0.015 0.000 0.212 459 A C 0.959 178.405 177.584 -0.230 0.000 1.201 459 A CA -0.311 51.526 52.037 -0.333 0.000 0.843 459 A CB -0.437 18.191 19.000 -0.619 0.000 0.873 459 A HN 0.515 nan 8.150 nan 0.000 0.492 460 M N 0.784 120.246 119.600 -0.229 0.000 2.251 460 M HA 0.129 4.600 4.480 -0.015 0.000 0.343 460 M C 0.178 176.352 176.300 -0.209 0.000 1.245 460 M CA 1.028 56.238 55.300 -0.150 0.000 1.061 460 M CB 0.272 32.786 32.600 -0.143 0.000 1.723 460 M HN 0.307 nan 8.290 nan 0.000 0.449 461 R N 0.958 121.335 120.500 -0.206 0.000 2.808 461 R HA 0.748 5.079 4.340 -0.015 0.000 0.272 461 R C -1.280 174.910 176.300 -0.184 0.000 0.995 461 R CA -0.856 55.056 56.100 -0.312 0.000 0.917 461 R CB 2.401 32.413 30.300 -0.481 0.000 1.217 461 R HN 0.656 nan 8.270 nan 0.000 0.471 462 S N 0.279 115.863 115.700 -0.193 0.000 2.542 462 S HA 0.149 4.611 4.470 -0.015 0.000 0.276 462 S C -1.450 173.057 174.600 -0.156 0.000 1.148 462 S CA -0.794 57.315 58.200 -0.153 0.000 0.886 462 S CB 1.316 64.436 63.200 -0.133 0.000 1.109 462 S HN 0.551 nan 8.310 nan 0.000 0.458 463 E N 2.003 122.115 120.200 -0.147 0.000 2.442 463 E HA 0.308 4.650 4.350 -0.015 0.000 0.262 463 E C 0.543 177.073 176.600 -0.117 0.000 1.004 463 E CA 0.203 56.528 56.400 -0.126 0.000 0.928 463 E CB 0.543 30.169 29.700 -0.122 0.000 0.937 463 E HN 0.692 nan 8.360 nan 0.000 0.446 464 A N 3.049 125.816 122.820 -0.088 0.000 2.483 464 A HA 0.187 4.499 4.320 -0.015 0.000 0.238 464 A C 0.556 178.116 177.584 -0.040 0.000 1.070 464 A CA 0.186 52.195 52.037 -0.046 0.000 0.770 464 A CB 0.214 19.215 19.000 0.001 0.000 1.008 464 A HN 0.673 nan 8.150 nan 0.000 0.497 465 T N -2.159 112.385 114.554 -0.016 0.000 2.762 465 T HA 0.649 4.990 4.350 -0.015 0.000 0.272 465 T C 0.710 175.401 174.700 -0.015 0.000 0.982 465 T CA 0.002 62.083 62.100 -0.031 0.000 1.013 465 T CB 1.303 70.147 68.868 -0.039 0.000 1.309 465 T HN 1.324 nan 8.240 nan 0.000 0.572 466 A N -0.508 122.289 122.820 -0.038 0.000 2.278 466 A HA 0.607 4.918 4.320 -0.015 0.000 0.212 466 A C 2.110 179.676 177.584 -0.030 0.000 1.213 466 A CA 0.591 52.601 52.037 -0.045 0.000 0.840 466 A CB -1.243 17.699 19.000 -0.098 0.000 0.866 466 A HN 1.122 nan 8.150 nan 0.000 0.489 467 A N -0.920 121.900 122.820 -0.000 0.000 2.119 467 A HA 0.529 4.840 4.320 -0.015 0.000 0.217 467 A C 1.345 178.933 177.584 0.005 0.000 1.153 467 A CA 1.416 53.472 52.037 0.031 0.000 0.692 467 A CB -0.283 18.783 19.000 0.110 0.000 0.799 467 A HN 1.045 nan 8.150 nan 0.000 0.458 468 A N -0.736 122.069 122.820 -0.024 0.000 3.502 468 A HA 0.569 4.880 4.320 -0.015 0.000 0.264 468 A C 0.691 178.177 177.584 -0.162 0.000 1.099 468 A CA 0.340 52.324 52.037 -0.088 0.000 0.690 468 A CB -0.046 18.913 19.000 -0.067 0.000 1.449 468 A HN 0.139 nan 8.150 nan 0.000 0.700 469 E N 0.747 120.754 120.200 -0.322 0.000 2.479 469 E HA 0.008 4.350 4.350 -0.015 0.000 0.193 469 E C -0.660 175.767 176.600 -0.288 0.000 1.049 469 E CA 0.001 56.229 56.400 -0.287 0.000 0.870 469 E CB -0.300 29.240 29.700 -0.267 0.000 0.944 469 E HN 0.588 nan 8.360 nan 0.000 0.492 470 H N 1.960 121.018 119.070 -0.020 0.000 2.690 470 H HA 0.296 4.841 4.556 -0.019 0.000 0.314 470 H C 0.316 175.630 175.328 -0.024 0.000 1.069 470 H CA 0.001 56.036 56.048 -0.021 0.000 1.436 470 H CB 0.923 30.668 29.762 -0.030 0.000 1.462 470 H HN -0.036 nan 8.280 nan 0.000 0.511 471 K N 1.327 121.778 120.400 0.085 0.000 2.211 471 K HA 0.478 4.789 4.320 -0.015 0.000 0.237 471 K C 0.861 177.477 176.600 0.027 0.000 1.002 471 K CA -0.336 55.973 56.287 0.036 0.000 0.885 471 K CB 2.185 34.698 32.500 0.021 0.000 1.136 471 K HN 0.863 nan 8.250 nan 0.000 0.448 472 G N 1.155 109.959 108.800 0.007 0.000 2.642 472 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.231 472 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.231 472 G C -0.455 174.438 174.900 -0.012 0.000 1.338 472 G CA -0.329 44.769 45.100 -0.003 0.000 0.883 472 G HN 0.442 nan 8.290 nan 0.000 0.570 473 K N -0.359 120.027 120.400 -0.022 0.000 2.792 473 K HA 0.409 4.721 4.320 -0.015 0.000 0.207 473 K C 0.607 177.178 176.600 -0.048 0.000 1.103 473 K CA -0.105 56.160 56.287 -0.037 0.000 1.048 473 K CB 0.774 33.251 32.500 -0.037 0.000 0.777 473 K HN 0.847 nan 8.250 nan 0.000 0.468 474 V N 2.120 122.008 119.914 -0.043 0.000 2.644 474 V HA 0.003 4.114 4.120 -0.015 0.000 0.305 474 V C 0.323 176.363 176.094 -0.090 0.000 1.053 474 V CA 0.004 62.269 62.300 -0.058 0.000 1.186 474 V CB -0.024 31.770 31.823 -0.048 0.000 0.895 474 V HN 0.239 nan 8.190 nan 0.000 0.490 475 I N 8.756 129.263 120.570 -0.103 0.000 2.517 475 I HA 0.195 4.356 4.170 -0.015 0.000 0.285 475 I C 0.500 176.503 176.117 -0.190 0.000 1.106 475 I CA 0.685 61.897 61.300 -0.146 0.000 1.402 475 I CB 0.453 38.365 38.000 -0.146 0.000 1.399 475 I HN 0.573 nan 8.210 nan 0.000 0.535 476 M N 5.398 124.866 119.600 -0.220 0.000 2.528 476 M HA 0.411 4.882 4.480 -0.015 0.000 0.321 476 M C -0.308 175.802 176.300 -0.317 0.000 1.153 476 M CA -0.787 54.374 55.300 -0.232 0.000 0.951 476 M CB 1.767 34.228 32.600 -0.231 0.000 1.705 476 M HN 0.412 nan 8.290 nan 0.000 0.451 477 H N 1.506 120.375 119.070 -0.335 0.000 2.848 477 H HA 0.063 4.611 4.556 -0.013 0.000 0.341 477 H C -0.859 174.299 175.328 -0.282 0.000 1.060 477 H CA 0.875 56.657 56.048 -0.443 0.000 1.444 477 H CB 0.704 29.891 29.762 -0.959 0.000 1.446 477 H HN 0.472 nan 8.280 nan 0.000 0.583 478 D N 4.321 124.638 120.400 -0.139 0.000 2.714 478 D HA 0.148 4.779 4.640 -0.015 0.000 0.264 478 D C -2.712 173.554 176.300 -0.058 0.000 1.231 478 D CA -1.626 52.320 54.000 -0.091 0.000 0.802 478 D CB 0.871 41.624 40.800 -0.077 0.000 1.319 478 D HN 0.268 nan 8.370 nan 0.000 0.528 479 P HA 0.045 nan 4.420 nan 0.000 0.263 479 P C 0.260 177.699 177.300 0.232 0.000 1.195 479 P CA -0.065 63.073 63.100 0.064 0.000 0.762 479 P CB 0.109 31.802 31.700 -0.011 0.000 0.799 480 F N 1.559 121.439 119.950 -0.116 0.000 3.048 480 F HA -0.294 4.224 4.527 -0.015 0.000 0.287 480 F C 1.444 177.317 175.800 0.122 0.000 0.796 480 F CA 1.125 59.127 58.000 0.003 0.000 1.111 480 F CB -2.634 36.475 39.000 0.182 0.000 1.320 480 F HN 0.596 nan 8.300 nan 0.000 0.430 481 A N -1.549 121.380 122.820 0.182 0.000 2.826 481 A HA -0.294 4.017 4.320 -0.015 0.000 0.274 481 A C 1.352 179.108 177.584 0.287 0.000 1.443 481 A CA 1.675 53.852 52.037 0.235 0.000 0.833 481 A CB -1.400 17.750 19.000 0.250 0.000 1.023 481 A HN 0.431 nan 8.150 nan 0.000 0.600 482 M N -1.629 117.948 119.600 -0.038 0.000 2.347 482 M HA 0.154 4.625 4.480 -0.015 0.000 0.302 482 M C 1.560 177.295 176.300 -0.942 0.000 1.051 482 M CA 0.482 55.503 55.300 -0.466 0.000 0.988 482 M CB -0.334 31.682 32.600 -0.973 0.000 1.475 482 M HN 0.645 nan 8.290 nan 0.000 0.530 483 R N 1.822 122.022 120.500 -0.500 0.000 2.119 483 R HA -0.155 4.176 4.340 -0.015 0.000 0.246 483 R C -1.090 174.956 176.300 -0.422 0.000 1.146 483 R CA 1.832 57.725 56.100 -0.345 0.000 0.962 483 R CB -0.823 29.376 30.300 -0.168 0.000 0.863 483 R HN 0.167 nan 8.270 nan 0.000 0.442 484 P HA 0.022 nan 4.420 nan 0.000 0.245 484 P C -0.181 176.596 177.300 -0.871 0.000 1.212 484 P CA 0.888 63.464 63.100 -0.873 0.000 0.774 484 P CB 0.238 31.121 31.700 -1.362 0.000 0.999 485 F N -3.661 116.112 119.950 -0.295 0.000 2.856 485 F HA 0.304 4.823 4.527 -0.014 0.000 0.338 485 F C 0.551 176.198 175.800 -0.255 0.000 1.100 485 F CA -1.032 56.807 58.000 -0.269 0.000 1.150 485 F CB -0.611 38.217 39.000 -0.286 0.000 1.101 485 F HN -0.312 nan 8.300 nan 0.000 0.548 486 F N 1.029 120.950 119.950 -0.048 0.000 2.578 486 F HA 0.336 4.854 4.527 -0.015 0.000 0.381 486 F C 1.683 177.452 175.800 -0.051 0.000 1.069 486 F CA -0.074 57.847 58.000 -0.131 0.000 1.231 486 F CB 0.343 39.176 39.000 -0.279 0.000 1.086 486 F HN 0.093 nan 8.300 nan 0.000 0.564 487 G N 2.843 111.793 108.800 0.250 0.000 2.985 487 G HA2 0.158 4.109 3.960 -0.015 0.000 0.209 487 G HA3 0.158 4.109 3.960 -0.015 0.000 0.209 487 G C -0.517 174.586 174.900 0.337 0.000 1.165 487 G CA 0.471 45.720 45.100 0.247 0.000 0.776 487 G HN 0.686 nan 8.290 nan 0.000 0.541 488 Y N -2.971 117.400 120.300 0.119 0.000 2.818 488 Y HA 0.448 4.990 4.550 -0.013 0.000 0.341 488 Y C -0.788 175.131 175.900 0.032 0.000 1.283 488 Y CA -2.297 55.840 58.100 0.063 0.000 1.075 488 Y CB 0.132 38.611 38.460 0.031 0.000 1.370 488 Y HN -0.155 nan 8.280 nan 0.000 0.448 489 N N 1.770 120.479 118.700 0.016 0.000 2.365 489 N HA -0.113 4.618 4.740 -0.015 0.000 0.265 489 N C 0.571 175.892 175.510 -0.315 0.000 1.288 489 N CA 0.387 53.370 53.050 -0.112 0.000 0.869 489 N CB 0.143 38.631 38.487 0.002 0.000 1.071 489 N HN 0.788 nan 8.380 nan 0.000 0.480 490 F N 4.656 124.238 119.950 -0.613 0.000 2.161 490 F HA -0.021 4.499 4.527 -0.012 0.000 0.300 490 F C 1.997 177.567 175.800 -0.383 0.000 1.089 490 F CA 1.911 59.394 58.000 -0.862 0.000 1.282 490 F CB -0.647 37.748 39.000 -1.009 0.000 1.010 490 F HN 0.569 nan 8.300 nan 0.000 0.485 491 G N 0.222 108.773 108.800 -0.415 0.000 2.440 491 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.218 491 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.218 491 G C 1.801 176.588 174.900 -0.188 0.000 1.154 491 G CA 0.875 45.758 45.100 -0.363 0.000 0.767 491 G HN 0.382 nan 8.290 nan 0.000 0.552 492 K N -0.799 119.566 120.400 -0.058 0.000 2.147 492 K HA -0.074 4.237 4.320 -0.015 0.000 0.205 492 K C 2.158 178.906 176.600 0.245 0.000 1.049 492 K CA 1.084 57.441 56.287 0.116 0.000 0.936 492 K CB -0.302 32.336 32.500 0.230 0.000 0.722 492 K HN 0.441 nan 8.250 nan 0.000 0.446 493 Y N 1.696 121.975 120.300 -0.036 0.000 2.181 493 Y HA -0.182 4.359 4.550 -0.014 0.000 0.288 493 Y C 1.699 177.653 175.900 0.090 0.000 1.146 493 Y CA 1.287 59.424 58.100 0.062 0.000 1.164 493 Y CB -0.191 38.107 38.460 -0.271 0.000 0.982 493 Y HN -0.079 nan 8.280 nan 0.000 0.515 494 L N -0.146 121.067 121.223 -0.017 0.000 2.042 494 L HA -0.246 4.085 4.340 -0.015 0.000 0.210 494 L C 2.810 179.728 176.870 0.081 0.000 1.076 494 L CA 1.231 56.028 54.840 -0.071 0.000 0.749 494 L CB -1.020 40.868 42.059 -0.284 0.000 0.893 494 L HN 0.377 nan 8.230 nan 0.000 0.432 495 A N -0.703 122.167 122.820 0.083 0.000 1.902 495 A HA -0.296 4.015 4.320 -0.015 0.000 0.217 495 A C 2.105 179.807 177.584 0.196 0.000 1.181 495 A CA 1.943 54.061 52.037 0.135 0.000 0.623 495 A CB -0.781 18.282 19.000 0.105 0.000 0.818 495 A HN 0.500 nan 8.150 nan 0.000 0.443 496 H N -2.026 117.098 119.070 0.091 0.000 2.321 496 H HA -0.185 4.362 4.556 -0.015 0.000 0.300 496 H C 1.769 177.131 175.328 0.057 0.000 1.087 496 H CA 2.108 58.184 56.048 0.046 0.000 1.319 496 H CB -0.433 29.344 29.762 0.025 0.000 1.379 496 H HN 0.618 nan 8.280 nan 0.000 0.501 497 W N 0.594 121.835 121.300 -0.098 0.000 2.335 497 W HA -0.166 4.486 4.660 -0.012 0.000 0.311 497 W C 2.530 179.208 176.519 0.265 0.000 1.213 497 W CA 1.550 58.901 57.345 0.011 0.000 1.274 497 W CB -0.580 28.833 29.460 -0.078 0.000 1.148 497 W HN 0.203 nan 8.180 nan 0.000 0.498 498 L N -0.544 120.930 121.223 0.417 0.000 2.083 498 L HA -0.247 4.084 4.340 -0.015 0.000 0.209 498 L C 2.361 179.382 176.870 0.251 0.000 1.083 498 L CA 1.355 56.437 54.840 0.405 0.000 0.752 498 L CB -1.004 41.226 42.059 0.285 0.000 0.899 498 L HN -0.162 nan 8.230 nan 0.000 0.433 499 S N -0.445 115.343 115.700 0.147 0.000 2.442 499 S HA -0.171 4.290 4.470 -0.015 0.000 0.236 499 S C 1.922 176.449 174.600 -0.122 0.000 1.007 499 S CA 1.268 59.505 58.200 0.061 0.000 0.965 499 S CB -0.245 62.986 63.200 0.053 0.000 0.773 499 S HN 0.341 nan 8.310 nan 0.000 0.504 500 M N 1.163 120.656 119.600 -0.179 0.000 2.213 500 M HA -0.090 4.382 4.480 -0.015 0.000 0.263 500 M C 2.354 178.193 176.300 -0.768 0.000 1.062 500 M CA 1.292 56.317 55.300 -0.459 0.000 1.105 500 M CB -0.482 31.904 32.600 -0.356 0.000 1.385 500 M HN 0.389 nan 8.290 nan 0.000 0.417 501 A N -0.617 121.728 122.820 -0.790 0.000 2.019 501 A HA -0.156 4.155 4.320 -0.015 0.000 0.219 501 A C 1.454 178.615 177.584 -0.706 0.000 1.164 501 A CA 1.331 52.814 52.037 -0.924 0.000 0.644 501 A CB -0.787 17.729 19.000 -0.807 0.000 0.805 501 A HN 0.532 nan 8.150 nan 0.000 0.449 502 H N -0.633 118.292 119.070 -0.241 0.000 2.520 502 H HA 0.196 4.744 4.556 -0.015 0.000 0.284 502 H C 0.044 175.262 175.328 -0.184 0.000 1.037 502 H CA -0.229 55.719 56.048 -0.166 0.000 1.168 502 H CB 0.009 29.718 29.762 -0.089 0.000 1.497 502 H HN 0.246 nan 8.280 nan 0.000 0.547 503 R N 1.884 122.247 120.500 -0.229 0.000 2.543 503 R HA 0.157 4.488 4.340 -0.015 0.000 0.277 503 R C -2.318 173.871 176.300 -0.185 0.000 1.074 503 R CA -1.925 54.042 56.100 -0.222 0.000 1.076 503 R CB -0.282 29.797 30.300 -0.369 0.000 0.993 503 R HN 0.081 nan 8.270 nan 0.000 0.459 504 P HA -0.056 nan 4.420 nan 0.000 0.260 504 P C 0.061 177.305 177.300 -0.093 0.000 1.185 504 P CA 0.785 63.837 63.100 -0.082 0.000 0.763 504 P CB 0.444 32.114 31.700 -0.050 0.000 0.776 505 A N 2.889 125.657 122.820 -0.086 0.000 2.945 505 A HA -0.173 4.138 4.320 -0.015 0.000 0.263 505 A C 0.952 178.477 177.584 -0.098 0.000 1.293 505 A CA 0.774 52.769 52.037 -0.071 0.000 0.944 505 A CB -2.302 16.675 19.000 -0.037 0.000 1.093 505 A HN 0.792 nan 8.150 nan 0.000 0.786 506 A N -0.216 122.484 122.820 -0.201 0.000 2.567 506 A HA 0.391 4.703 4.320 -0.015 0.000 0.240 506 A C 0.553 178.027 177.584 -0.183 0.000 1.053 506 A CA 1.177 53.022 52.037 -0.320 0.000 0.755 506 A CB -0.076 18.482 19.000 -0.738 0.000 0.978 506 A HN 0.562 nan 8.150 nan 0.000 0.507 507 K N 3.236 123.630 120.400 -0.010 0.000 2.357 507 K HA 0.375 4.686 4.320 -0.015 0.000 0.251 507 K C -0.954 175.718 176.600 0.120 0.000 1.069 507 K CA 0.038 56.347 56.287 0.037 0.000 0.994 507 K CB 0.742 33.281 32.500 0.065 0.000 1.411 507 K HN 0.652 nan 8.250 nan 0.000 0.450 508 L N 4.860 126.069 121.223 -0.023 0.000 2.367 508 L HA 0.232 4.563 4.340 -0.015 0.000 0.275 508 L C -1.682 175.284 176.870 0.161 0.000 1.129 508 L CA -1.884 52.941 54.840 -0.026 0.000 0.839 508 L CB 0.057 41.918 42.059 -0.330 0.000 1.133 508 L HN 0.322 nan 8.230 nan 0.000 0.453 509 P HA 0.112 nan 4.420 nan 0.000 0.272 509 P C -0.818 176.641 177.300 0.265 0.000 1.223 509 P CA -0.452 62.802 63.100 0.257 0.000 0.784 509 P CB 0.673 32.544 31.700 0.285 0.000 0.923 510 K N 1.421 121.888 120.400 0.110 0.000 2.295 510 K HA 0.305 4.616 4.320 -0.015 0.000 0.270 510 K C 0.130 176.609 176.600 -0.201 0.000 1.011 510 K CA -0.157 56.080 56.287 -0.082 0.000 0.953 510 K CB 0.224 32.571 32.500 -0.256 0.000 0.956 510 K HN 0.433 nan 8.250 nan 0.000 0.477 511 I N 3.584 123.964 120.570 -0.316 0.000 2.404 511 I HA 0.332 4.493 4.170 -0.015 0.000 0.293 511 I C -0.699 175.147 176.117 -0.452 0.000 0.992 511 I CA -0.650 60.486 61.300 -0.273 0.000 1.149 511 I CB 0.848 38.788 38.000 -0.100 0.000 1.315 511 I HN 0.387 nan 8.210 nan 0.000 0.446 512 F N 3.770 123.711 119.950 -0.016 0.000 2.593 512 F HA 0.510 5.028 4.527 -0.016 0.000 0.320 512 F C 0.034 175.770 175.800 -0.106 0.000 1.060 512 F CA -0.728 57.265 58.000 -0.012 0.000 0.940 512 F CB 1.589 40.616 39.000 0.044 0.000 1.268 512 F HN 0.370 nan 8.300 nan 0.000 0.475 513 H N 1.387 120.334 119.070 -0.205 0.000 2.589 513 H HA 0.677 5.223 4.556 -0.017 0.000 0.351 513 H C -1.550 173.560 175.328 -0.362 0.000 1.074 513 H CA -0.605 55.216 56.048 -0.379 0.000 1.203 513 H CB 1.938 31.197 29.762 -0.839 0.000 1.558 513 H HN 0.579 nan 8.280 nan 0.000 0.522 514 V N 2.442 122.001 119.914 -0.593 0.000 3.019 514 V HA 0.547 4.659 4.120 -0.015 0.000 0.317 514 V C -0.471 175.212 176.094 -0.686 0.000 1.094 514 V CA -1.081 60.834 62.300 -0.642 0.000 1.000 514 V CB 2.115 33.284 31.823 -1.090 0.000 1.060 514 V HN 0.886 nan 8.190 nan 0.000 0.443 515 N N 1.048 119.409 118.700 -0.565 0.000 2.594 515 N HA 0.342 5.074 4.740 -0.015 0.000 0.280 515 N C -0.457 174.874 175.510 -0.297 0.000 1.156 515 N CA -0.566 52.259 53.050 -0.375 0.000 0.831 515 N CB 1.303 39.725 38.487 -0.107 0.000 1.379 515 N HN 0.930 nan 8.380 nan 0.000 0.536 516 W N 2.306 123.247 121.300 -0.598 0.000 3.047 516 W HA 0.158 4.807 4.660 -0.019 0.000 0.250 516 W C 0.082 176.072 176.519 -0.882 0.000 1.314 516 W CA -0.412 56.407 57.345 -0.877 0.000 1.540 516 W CB 0.252 28.841 29.460 -1.453 0.000 1.127 516 W HN 0.485 nan 8.180 nan 0.000 0.679 517 F N -0.084 119.879 119.950 0.021 0.000 2.698 517 F HA 0.295 4.815 4.527 -0.011 0.000 0.304 517 F C 1.145 177.094 175.800 0.249 0.000 1.108 517 F CA -0.850 57.214 58.000 0.107 0.000 1.263 517 F CB -0.365 38.673 39.000 0.063 0.000 1.013 517 F HN -0.385 nan 8.300 nan 0.000 0.532 518 R N 2.058 122.701 120.500 0.239 0.000 2.537 518 R HA 0.245 4.577 4.340 -0.015 0.000 0.280 518 R C -0.330 176.100 176.300 0.218 0.000 1.058 518 R CA 0.283 56.474 56.100 0.153 0.000 1.057 518 R CB 0.572 30.882 30.300 0.018 0.000 0.973 518 R HN 0.134 nan 8.270 nan 0.000 0.438 519 K N 2.021 122.491 120.400 0.117 0.000 2.267 519 K HA 0.164 4.476 4.320 -0.015 0.000 0.246 519 K C -0.708 175.901 176.600 0.016 0.000 0.954 519 K CA -0.993 55.329 56.287 0.058 0.000 0.824 519 K CB 1.405 33.886 32.500 -0.032 0.000 1.167 519 K HN 0.660 nan 8.250 nan 0.000 0.431 520 D N 0.562 120.966 120.400 0.007 0.000 2.398 520 D HA 0.034 4.665 4.640 -0.015 0.000 0.264 520 D C 0.418 176.709 176.300 -0.015 0.000 1.263 520 D CA -0.148 53.852 54.000 0.001 0.000 1.037 520 D CB 0.529 41.335 40.800 0.010 0.000 1.101 520 D HN 0.295 nan 8.370 nan 0.000 0.551 521 K N -1.196 119.198 120.400 -0.011 0.000 2.362 521 K HA 0.003 4.314 4.320 -0.015 0.000 0.200 521 K C 0.773 177.361 176.600 -0.020 0.000 1.046 521 K CA 0.631 56.910 56.287 -0.013 0.000 0.952 521 K CB -0.096 32.400 32.500 -0.006 0.000 0.753 521 K HN 0.307 nan 8.250 nan 0.000 0.466 522 N N -0.286 118.399 118.700 -0.025 0.000 2.280 522 N HA 0.032 4.763 4.740 -0.015 0.000 0.192 522 N C 0.695 176.172 175.510 -0.055 0.000 1.109 522 N CA 0.790 53.821 53.050 -0.032 0.000 0.855 522 N CB 1.349 39.821 38.487 -0.026 0.000 0.974 522 N HN 0.295 nan 8.380 nan 0.000 0.482 523 G N 1.018 109.776 108.800 -0.070 0.000 2.143 523 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.249 523 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.249 523 G C -0.046 174.735 174.900 -0.199 0.000 0.981 523 G CA -0.038 44.990 45.100 -0.119 0.000 0.665 523 G HN 0.268 nan 8.290 nan 0.000 0.528 524 K N -0.219 120.096 120.400 -0.142 0.000 2.143 524 K HA 0.503 4.814 4.320 -0.015 0.000 0.272 524 K C 0.239 176.773 176.600 -0.110 0.000 1.001 524 K CA -0.713 55.478 56.287 -0.160 0.000 0.915 524 K CB 0.928 33.396 32.500 -0.053 0.000 1.047 524 K HN 0.121 nan 8.250 nan 0.000 0.458 525 F N 2.038 122.019 119.950 0.052 0.000 2.572 525 F HA -0.077 4.447 4.527 -0.004 0.000 0.370 525 F C 1.723 177.554 175.800 0.052 0.000 1.103 525 F CA -0.199 57.838 58.000 0.061 0.000 1.286 525 F CB 0.284 39.322 39.000 0.064 0.000 1.105 525 F HN 0.393 nan 8.300 nan 0.000 0.583 526 L N 3.232 124.621 121.223 0.276 0.000 2.313 526 L HA -0.054 4.277 4.340 -0.015 0.000 0.214 526 L C 0.327 177.351 176.870 0.257 0.000 1.119 526 L CA 0.600 55.558 54.840 0.196 0.000 0.809 526 L CB 0.022 42.166 42.059 0.142 0.000 0.933 526 L HN 0.581 nan 8.230 nan 0.000 0.449 527 W N 1.403 122.707 121.300 0.006 0.000 2.702 527 W HA 0.268 4.917 4.660 -0.019 0.000 0.331 527 W C -2.034 174.406 176.519 -0.132 0.000 1.049 527 W CA -1.701 55.592 57.345 -0.087 0.000 1.230 527 W CB 2.109 31.477 29.460 -0.153 0.000 1.408 527 W HN -0.202 nan 8.180 nan 0.000 0.492 528 P HA 0.037 nan 4.420 nan 0.000 0.222 528 P C 0.938 177.921 177.300 -0.528 0.000 1.153 528 P CA 1.742 64.540 63.100 -0.504 0.000 0.798 528 P CB 0.643 32.042 31.700 -0.501 0.000 0.796 529 G N -0.451 107.806 108.800 -0.905 0.000 2.598 529 G HA2 -0.246 3.706 3.960 -0.015 0.000 0.244 529 G HA3 -0.246 3.706 3.960 -0.015 0.000 0.244 529 G C 0.025 174.593 174.900 -0.553 0.000 1.302 529 G CA -0.215 44.408 45.100 -0.794 0.000 0.903 529 G HN 0.156 nan 8.290 nan 0.000 0.575 530 F N -1.994 117.650 119.950 -0.510 0.000 2.216 530 F HA -0.283 4.233 4.527 -0.017 0.000 0.313 530 F C 2.670 178.281 175.800 -0.314 0.000 1.030 530 F CA 2.703 60.501 58.000 -0.336 0.000 0.956 530 F CB -1.694 37.166 39.000 -0.233 0.000 4.025 530 F HN 1.688 nan 8.300 nan 0.000 0.164 531 G N -0.347 108.447 108.800 -0.010 0.000 2.479 531 G HA2 -0.174 3.777 3.960 -0.015 0.000 0.220 531 G HA3 -0.174 3.777 3.960 -0.015 0.000 0.220 531 G C 1.147 175.953 174.900 -0.155 0.000 1.115 531 G CA 1.186 46.235 45.100 -0.084 0.000 0.757 531 G HN 0.563 nan 8.290 nan 0.000 0.560 532 E N 1.085 121.148 120.200 -0.229 0.000 2.338 532 E HA -0.059 4.282 4.350 -0.015 0.000 0.197 532 E C 1.871 178.384 176.600 -0.145 0.000 1.007 532 E CA 0.225 56.456 56.400 -0.282 0.000 0.849 532 E CB -0.202 29.156 29.700 -0.570 0.000 0.774 532 E HN 0.335 nan 8.360 nan 0.000 0.506 533 N N 0.964 119.517 118.700 -0.245 0.000 2.453 533 N HA -0.107 4.624 4.740 -0.015 0.000 0.183 533 N C 1.724 177.136 175.510 -0.163 0.000 1.041 533 N CA 0.969 53.837 53.050 -0.304 0.000 0.900 533 N CB -0.266 37.722 38.487 -0.833 0.000 0.961 533 N HN 0.179 nan 8.380 nan 0.000 0.443 534 S N 0.718 116.318 115.700 -0.167 0.000 2.420 534 S HA -0.132 4.329 4.470 -0.015 0.000 0.237 534 S C 1.826 176.242 174.600 -0.307 0.000 1.023 534 S CA 0.739 58.797 58.200 -0.237 0.000 0.991 534 S CB -0.197 62.854 63.200 -0.248 0.000 0.792 534 S HN 0.297 nan 8.310 nan 0.000 0.488 535 R N 0.368 120.788 120.500 -0.134 0.000 2.115 535 R HA 0.123 4.454 4.340 -0.015 0.000 0.226 535 R C 2.233 178.516 176.300 -0.029 0.000 1.100 535 R CA 1.136 57.192 56.100 -0.074 0.000 0.980 535 R CB -0.516 29.863 30.300 0.132 0.000 0.875 535 R HN 0.354 nan 8.270 nan 0.000 0.445 536 V N 1.330 121.247 119.914 0.005 0.000 2.379 536 V HA -0.171 3.941 4.120 -0.015 0.000 0.245 536 V C 2.188 178.306 176.094 0.039 0.000 1.044 536 V CA 1.490 63.815 62.300 0.042 0.000 1.036 536 V CB -0.345 31.531 31.823 0.088 0.000 0.664 536 V HN 0.266 nan 8.190 nan 0.000 0.453 537 L N 0.081 121.278 121.223 -0.043 0.000 2.083 537 L HA -0.216 4.115 4.340 -0.015 0.000 0.209 537 L C 2.555 179.346 176.870 -0.130 0.000 1.083 537 L CA 2.019 56.816 54.840 -0.071 0.000 0.752 537 L CB -0.672 41.350 42.059 -0.062 0.000 0.899 537 L HN 0.470 nan 8.230 nan 0.000 0.433 538 E N 0.041 120.011 120.200 -0.382 0.000 2.058 538 E HA -0.300 4.041 4.350 -0.015 0.000 0.194 538 E C 2.132 178.769 176.600 0.062 0.000 0.997 538 E CA 1.773 57.922 56.400 -0.419 0.000 0.801 538 E CB -0.282 29.072 29.700 -0.576 0.000 0.746 538 E HN 0.470 nan 8.360 nan 0.000 0.450 539 W N 0.916 122.166 121.300 -0.083 0.000 2.358 539 W HA -0.155 4.497 4.660 -0.013 0.000 0.303 539 W C 2.108 178.628 176.519 0.002 0.000 1.208 539 W CA 1.923 59.261 57.345 -0.011 0.000 1.274 539 W CB -0.200 29.242 29.460 -0.029 0.000 1.138 539 W HN 0.084 nan 8.180 nan 0.000 0.515 540 M N -0.948 118.602 119.600 -0.083 0.000 2.108 540 M HA -0.195 4.276 4.480 -0.015 0.000 0.261 540 M C 2.146 178.387 176.300 -0.098 0.000 1.066 540 M CA 1.851 56.889 55.300 -0.437 0.000 1.107 540 M CB -1.068 31.096 32.600 -0.726 0.000 1.356 540 M HN 0.027 nan 8.290 nan 0.000 0.406 541 F N 1.033 120.945 119.950 -0.063 0.000 2.069 541 F HA -0.137 4.380 4.527 -0.015 0.000 0.298 541 F C 2.317 178.134 175.800 0.029 0.000 1.113 541 F CA 1.928 59.970 58.000 0.070 0.000 1.214 541 F CB -0.986 38.169 39.000 0.258 0.000 0.978 541 F HN 0.104 nan 8.300 nan 0.000 0.474 542 G N 0.190 109.163 108.800 0.288 0.000 2.440 542 G HA2 -0.254 3.698 3.960 -0.015 0.000 0.218 542 G HA3 -0.254 3.698 3.960 -0.015 0.000 0.218 542 G C 1.871 176.735 174.900 -0.059 0.000 1.154 542 G CA 0.636 45.806 45.100 0.118 0.000 0.767 542 G HN 0.174 nan 8.290 nan 0.000 0.552 543 R N 0.241 120.597 120.500 -0.240 0.000 2.081 543 R HA 0.036 4.367 4.340 -0.015 0.000 0.235 543 R C 2.620 178.873 176.300 -0.078 0.000 1.131 543 R CA 0.780 56.730 56.100 -0.250 0.000 0.960 543 R CB -0.847 29.201 30.300 -0.420 0.000 0.856 543 R HN 0.474 nan 8.270 nan 0.000 0.436 544 I N 1.024 121.587 120.570 -0.011 0.000 2.264 544 I HA -0.242 3.919 4.170 -0.015 0.000 0.248 544 I C 1.867 177.956 176.117 -0.046 0.000 1.111 544 I CA 1.382 62.670 61.300 -0.019 0.000 1.382 544 I CB -0.280 37.685 38.000 -0.057 0.000 1.060 544 I HN 0.196 nan 8.210 nan 0.000 0.418 545 E N 0.412 120.591 120.200 -0.035 0.000 2.418 545 E HA -0.030 4.311 4.350 -0.015 0.000 0.197 545 E C 1.429 178.026 176.600 -0.005 0.000 1.026 545 E CA 0.632 57.031 56.400 -0.003 0.000 0.862 545 E CB 0.085 29.826 29.700 0.068 0.000 0.799 545 E HN 0.649 nan 8.360 nan 0.000 0.518 546 G N 2.165 110.948 108.800 -0.028 0.000 2.148 546 G HA2 -0.264 3.687 3.960 -0.015 0.000 0.203 546 G HA3 -0.264 3.687 3.960 -0.015 0.000 0.203 546 G C -0.042 174.835 174.900 -0.039 0.000 0.993 546 G CA 0.016 45.094 45.100 -0.036 0.000 0.661 546 G HN 0.263 nan 8.290 nan 0.000 0.518 547 E N 0.830 121.006 120.200 -0.041 0.000 2.413 547 E HA 0.307 4.648 4.350 -0.015 0.000 0.263 547 E C -0.156 176.414 176.600 -0.050 0.000 1.015 547 E CA -0.025 56.357 56.400 -0.030 0.000 0.916 547 E CB 0.351 30.035 29.700 -0.025 0.000 0.947 547 E HN 0.144 nan 8.360 nan 0.000 0.440 548 D N 2.658 123.049 120.400 -0.017 0.000 2.896 548 D HA 0.026 4.657 4.640 -0.015 0.000 0.240 548 D C -0.131 176.191 176.300 0.035 0.000 1.193 548 D CA 0.188 54.180 54.000 -0.013 0.000 0.983 548 D CB 0.059 40.856 40.800 -0.004 0.000 1.074 548 D HN 0.312 nan 8.370 nan 0.000 0.496 549 S N -1.215 114.518 115.700 0.056 0.000 2.575 549 S HA 0.494 4.955 4.470 -0.015 0.000 0.237 549 S C 0.588 175.423 174.600 0.391 0.000 0.975 549 S CA -0.692 57.627 58.200 0.198 0.000 0.960 549 S CB 0.739 64.063 63.200 0.208 0.000 0.822 549 S HN 0.237 nan 8.310 nan 0.000 0.472 550 A N 1.521 124.497 122.820 0.259 0.000 2.380 550 A HA 0.800 5.111 4.320 -0.015 0.000 0.315 550 A C -0.489 177.240 177.584 0.242 0.000 1.101 550 A CA -0.870 51.384 52.037 0.363 0.000 0.771 550 A CB 1.541 20.708 19.000 0.278 0.000 1.287 550 A HN 0.397 nan 8.150 nan 0.000 0.436 551 K N 1.534 122.104 120.400 0.284 0.000 2.371 551 K HA 0.602 4.914 4.320 -0.015 0.000 0.251 551 K C -1.566 175.219 176.600 0.309 0.000 0.934 551 K CA -0.698 55.727 56.287 0.231 0.000 0.798 551 K CB 1.640 34.203 32.500 0.105 0.000 1.204 551 K HN 0.583 nan 8.250 nan 0.000 0.427 552 L N 3.148 124.519 121.223 0.247 0.000 2.380 552 L HA 0.351 4.682 4.340 -0.015 0.000 0.273 552 L C -0.368 176.486 176.870 -0.025 0.000 1.138 552 L CA 0.814 55.700 54.840 0.077 0.000 0.832 552 L CB 1.159 43.238 42.059 0.033 0.000 1.124 552 L HN 0.922 nan 8.230 nan 0.000 0.454 553 T N 1.080 115.564 114.554 -0.118 0.000 2.838 553 T HA 0.581 4.922 4.350 -0.015 0.000 0.292 553 T C -2.257 172.300 174.700 -0.238 0.000 1.113 553 T CA -1.477 60.532 62.100 -0.153 0.000 1.008 553 T CB 1.496 70.269 68.868 -0.159 0.000 1.259 553 T HN 0.379 nan 8.240 nan 0.000 0.520 554 P HA 0.108 nan 4.420 nan 0.000 0.222 554 P C 1.378 178.440 177.300 -0.396 0.000 1.147 554 P CA 0.660 63.583 63.100 -0.295 0.000 0.790 554 P CB -0.223 31.317 31.700 -0.267 0.000 0.780 555 I N -6.175 114.078 120.570 -0.528 0.000 3.883 555 I HA 0.457 4.618 4.170 -0.015 0.000 0.326 555 I C 0.785 176.694 176.117 -0.347 0.000 1.283 555 I CA 0.023 60.941 61.300 -0.637 0.000 1.161 555 I CB 0.010 37.258 38.000 -1.254 0.000 1.012 555 I HN -0.081 nan 8.210 nan 0.000 0.421 556 G N 0.550 109.200 108.800 -0.250 0.000 2.346 556 G HA2 0.045 3.996 3.960 -0.015 0.000 0.294 556 G HA3 0.045 3.996 3.960 -0.015 0.000 0.294 556 G C -1.535 173.315 174.900 -0.083 0.000 1.294 556 G CA -0.957 44.108 45.100 -0.058 0.000 0.962 556 G HN 0.155 nan 8.290 nan 0.000 0.508 557 Y N 0.012 120.472 120.300 0.267 0.000 2.319 557 Y HA 0.476 5.017 4.550 -0.015 0.000 0.328 557 Y C 1.293 177.410 175.900 0.361 0.000 1.133 557 Y CA 0.215 58.488 58.100 0.288 0.000 1.265 557 Y CB 1.477 40.145 38.460 0.347 0.000 1.218 557 Y HN 0.684 nan 8.280 nan 0.000 0.508 558 V N 0.637 120.775 119.914 0.374 0.000 3.113 558 V HA 0.705 4.817 4.120 -0.015 0.000 0.316 558 V C -2.952 173.100 176.094 -0.069 0.000 1.125 558 V CA -3.559 58.806 62.300 0.109 0.000 1.026 558 V CB 1.852 33.694 31.823 0.033 0.000 1.080 558 V HN 0.425 nan 8.190 nan 0.000 0.444 559 P HA 0.229 nan 4.420 nan 0.000 0.268 559 P C -0.526 176.617 177.300 -0.262 0.000 1.204 559 P CA 0.003 62.735 63.100 -0.614 0.000 0.768 559 P CB 0.236 31.249 31.700 -1.144 0.000 0.842 560 K N 1.999 122.391 120.400 -0.013 0.000 2.286 560 K HA 0.001 4.312 4.320 -0.015 0.000 0.256 560 K C 0.693 177.228 176.600 -0.108 0.000 0.999 560 K CA -0.079 56.192 56.287 -0.025 0.000 0.908 560 K CB 0.209 32.741 32.500 0.052 0.000 0.981 560 K HN 0.554 nan 8.250 nan 0.000 0.500 561 E N 1.815 121.964 120.200 -0.085 0.000 2.452 561 E HA -0.187 4.155 4.350 -0.015 0.000 0.261 561 E C -0.683 175.886 176.600 -0.051 0.000 0.987 561 E CA -0.071 56.277 56.400 -0.086 0.000 0.926 561 E CB 0.254 29.925 29.700 -0.049 0.000 0.934 561 E HN 0.527 nan 8.360 nan 0.000 0.452 562 D N 1.466 121.832 120.400 -0.057 0.000 2.946 562 D HA -0.283 4.349 4.640 -0.015 0.000 0.202 562 D C 0.946 177.248 176.300 0.004 0.000 1.068 562 D CA 1.397 55.387 54.000 -0.017 0.000 1.011 562 D CB -1.397 39.405 40.800 0.004 0.000 1.105 562 D HN 0.604 nan 8.370 nan 0.000 0.425 563 A N 0.225 123.039 122.820 -0.009 0.000 1.968 563 A HA 0.129 4.440 4.320 -0.015 0.000 0.217 563 A C 1.319 178.955 177.584 0.086 0.000 1.169 563 A CA 0.447 52.530 52.037 0.077 0.000 0.638 563 A CB 0.027 19.122 19.000 0.159 0.000 0.812 563 A HN 0.311 nan 8.150 nan 0.000 0.446 564 L N 1.096 122.302 121.223 -0.029 0.000 2.380 564 L HA 0.127 4.458 4.340 -0.015 0.000 0.273 564 L C 0.120 177.019 176.870 0.047 0.000 1.138 564 L CA -0.597 54.245 54.840 0.003 0.000 0.832 564 L CB 0.339 42.359 42.059 -0.065 0.000 1.124 564 L HN 0.266 nan 8.230 nan 0.000 0.454 565 N N 4.121 122.862 118.700 0.068 0.000 2.399 565 N HA 0.125 4.856 4.740 -0.015 0.000 0.259 565 N C -0.073 175.482 175.510 0.075 0.000 1.160 565 N CA 0.144 53.231 53.050 0.062 0.000 0.946 565 N CB 0.658 39.175 38.487 0.051 0.000 1.156 565 N HN 0.555 nan 8.380 nan 0.000 0.489 566 L N 2.668 123.934 121.223 0.071 0.000 2.910 566 L HA 0.237 4.568 4.340 -0.015 0.000 0.252 566 L C 0.377 177.269 176.870 0.037 0.000 1.195 566 L CA -0.237 54.651 54.840 0.079 0.000 1.003 566 L CB 0.068 42.190 42.059 0.105 0.000 1.328 566 L HN 0.260 nan 8.230 nan 0.000 0.540 567 K N 0.933 121.349 120.400 0.027 0.000 2.436 567 K HA 0.276 4.588 4.320 -0.015 0.000 0.282 567 K C 1.170 177.766 176.600 -0.006 0.000 1.044 567 K CA 0.785 57.080 56.287 0.013 0.000 1.028 567 K CB 0.509 33.020 32.500 0.018 0.000 0.919 567 K HN 0.281 nan 8.250 nan 0.000 0.474 568 G N 2.534 111.326 108.800 -0.014 0.000 2.195 568 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.246 568 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.246 568 G C 0.244 175.112 174.900 -0.053 0.000 0.984 568 G CA -0.307 44.773 45.100 -0.033 0.000 0.633 568 G HN 0.542 nan 8.290 nan 0.000 0.525 569 L N 1.435 122.632 121.223 -0.043 0.000 3.096 569 L HA 0.436 4.767 4.340 -0.015 0.000 0.272 569 L C 2.027 178.893 176.870 -0.008 0.000 1.311 569 L CA 0.158 54.964 54.840 -0.057 0.000 0.943 569 L CB 0.487 42.487 42.059 -0.099 0.000 1.348 569 L HN 0.179 nan 8.230 nan 0.000 0.562 570 G N 0.256 109.053 108.800 -0.004 0.000 2.501 570 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.220 570 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.220 570 G C 1.001 175.910 174.900 0.015 0.000 1.114 570 G CA 0.935 46.041 45.100 0.011 0.000 0.757 570 G HN 0.624 nan 8.290 nan 0.000 0.559 571 D N 0.007 120.410 120.400 0.004 0.000 2.339 571 D HA 0.043 4.675 4.640 -0.015 0.000 0.217 571 D C 0.782 177.098 176.300 0.026 0.000 1.050 571 D CA -0.291 53.715 54.000 0.009 0.000 0.856 571 D CB -0.256 40.541 40.800 -0.005 0.000 0.922 571 D HN 0.098 nan 8.370 nan 0.000 0.518 572 V N 1.887 121.827 119.914 0.044 0.000 2.572 572 V HA 0.010 4.121 4.120 -0.015 0.000 0.291 572 V C 0.667 176.826 176.094 0.109 0.000 1.039 572 V CA -0.507 61.852 62.300 0.098 0.000 1.055 572 V CB 0.884 32.813 31.823 0.177 0.000 0.969 572 V HN 0.191 nan 8.190 nan 0.000 0.482 573 N N 4.305 123.070 118.700 0.108 0.000 2.555 573 N HA 0.068 4.800 4.740 -0.015 0.000 0.244 573 N C 0.880 176.464 175.510 0.124 0.000 1.114 573 N CA -0.045 53.061 53.050 0.094 0.000 0.963 573 N CB 1.443 39.972 38.487 0.070 0.000 1.276 573 N HN 0.577 nan 8.380 nan 0.000 0.510 574 V N 1.410 121.408 119.914 0.140 0.000 2.358 574 V HA -0.090 4.021 4.120 -0.015 0.000 0.246 574 V C 1.847 178.066 176.094 0.207 0.000 1.047 574 V CA 1.195 63.618 62.300 0.205 0.000 1.035 574 V CB -0.382 31.532 31.823 0.151 0.000 0.658 574 V HN 0.422 nan 8.190 nan 0.000 0.452 575 E N 0.514 120.788 120.200 0.122 0.000 2.058 575 E HA -0.279 4.062 4.350 -0.015 0.000 0.194 575 E C 2.243 178.901 176.600 0.097 0.000 0.997 575 E CA 1.937 58.398 56.400 0.101 0.000 0.801 575 E CB -0.135 29.602 29.700 0.061 0.000 0.746 575 E HN 0.864 nan 8.360 nan 0.000 0.450 576 E N 0.535 120.779 120.200 0.074 0.000 2.077 576 E HA -0.189 4.153 4.350 -0.015 0.000 0.193 576 E C 2.197 178.808 176.600 0.019 0.000 0.989 576 E CA 0.655 57.081 56.400 0.043 0.000 0.800 576 E CB -0.012 29.711 29.700 0.038 0.000 0.746 576 E HN 0.055 nan 8.360 nan 0.000 0.452 577 L N -0.284 120.954 121.223 0.024 0.000 2.141 577 L HA -0.037 4.294 4.340 -0.015 0.000 0.209 577 L C 1.376 178.080 176.870 -0.276 0.000 1.094 577 L CA 1.582 56.360 54.840 -0.103 0.000 0.763 577 L CB -0.189 41.825 42.059 -0.075 0.000 0.908 577 L HN 0.127 nan 8.230 nan 0.000 0.437 578 F N -0.163 119.763 119.950 -0.040 0.000 2.727 578 F HA 0.373 4.894 4.527 -0.011 0.000 0.302 578 F C 1.583 177.364 175.800 -0.032 0.000 1.097 578 F CA -0.077 57.892 58.000 -0.052 0.000 1.330 578 F CB -0.527 38.426 39.000 -0.079 0.000 1.084 578 F HN 0.070 nan 8.300 nan 0.000 0.578 579 G N 1.409 110.263 108.800 0.090 0.000 2.398 579 G HA2 0.361 4.313 3.960 -0.015 0.000 0.246 579 G HA3 0.361 4.313 3.960 -0.015 0.000 0.246 579 G C -0.423 174.518 174.900 0.068 0.000 1.289 579 G CA -0.192 44.949 45.100 0.068 0.000 0.869 579 G HN 0.199 nan 8.290 nan 0.000 0.543 580 I N 1.806 122.424 120.570 0.079 0.000 2.411 580 I HA 0.198 4.359 4.170 -0.015 0.000 0.284 580 I C 0.282 176.499 176.117 0.168 0.000 1.012 580 I CA -0.466 60.907 61.300 0.122 0.000 1.119 580 I CB 1.863 39.829 38.000 -0.056 0.000 1.261 580 I HN 0.469 nan 8.210 nan 0.000 0.448 581 S N 5.891 121.769 115.700 0.296 0.000 2.457 581 S HA 0.228 4.689 4.470 -0.015 0.000 0.289 581 S C 1.073 175.872 174.600 0.332 0.000 1.163 581 S CA -0.573 57.775 58.200 0.246 0.000 1.078 581 S CB 1.285 64.610 63.200 0.207 0.000 0.987 581 S HN 0.751 nan 8.310 nan 0.000 0.482 582 K N 3.055 123.576 120.400 0.203 0.000 2.063 582 K HA -0.174 4.137 4.320 -0.015 0.000 0.208 582 K C 1.671 178.380 176.600 0.183 0.000 1.048 582 K CA 1.909 58.306 56.287 0.182 0.000 0.928 582 K CB -0.208 32.351 32.500 0.098 0.000 0.713 582 K HN 0.727 nan 8.250 nan 0.000 0.442 583 E N 0.068 120.356 120.200 0.147 0.000 2.077 583 E HA -0.181 4.161 4.350 -0.015 0.000 0.193 583 E C 1.668 178.318 176.600 0.083 0.000 0.989 583 E CA 1.329 57.787 56.400 0.097 0.000 0.800 583 E CB -0.331 29.414 29.700 0.074 0.000 0.746 583 E HN 0.392 nan 8.360 nan 0.000 0.452 584 F N -1.103 118.844 119.950 -0.006 0.000 2.102 584 F HA -0.145 4.369 4.527 -0.022 0.000 0.298 584 F C 1.546 177.206 175.800 -0.233 0.000 1.105 584 F CA 1.679 59.593 58.000 -0.143 0.000 1.239 584 F CB -0.310 38.571 39.000 -0.199 0.000 0.991 584 F HN 0.092 nan 8.300 nan 0.000 0.474 585 W N 1.088 122.480 121.300 0.153 0.000 2.436 585 W HA -0.025 4.631 4.660 -0.007 0.000 0.284 585 W C 2.355 178.847 176.519 -0.044 0.000 1.225 585 W CA 1.197 58.574 57.345 0.054 0.000 1.271 585 W CB -0.465 29.059 29.460 0.107 0.000 1.114 585 W HN 0.049 nan 8.180 nan 0.000 0.559 586 E N 0.382 120.659 120.200 0.129 0.000 2.058 586 E HA -0.249 4.092 4.350 -0.015 0.000 0.194 586 E C 2.188 178.761 176.600 -0.046 0.000 0.997 586 E CA 1.077 57.505 56.400 0.047 0.000 0.801 586 E CB -0.272 29.448 29.700 0.033 0.000 0.746 586 E HN 0.021 nan 8.360 nan 0.000 0.450 587 K N 1.184 121.496 120.400 -0.147 0.000 2.057 587 K HA -0.208 4.103 4.320 -0.015 0.000 0.207 587 K C 2.037 178.464 176.600 -0.288 0.000 1.049 587 K CA 1.335 57.488 56.287 -0.224 0.000 0.931 587 K CB -0.011 32.305 32.500 -0.306 0.000 0.714 587 K HN -0.035 nan 8.250 nan 0.000 0.440 588 E N 0.515 120.440 120.200 -0.458 0.000 2.058 588 E HA -0.133 4.208 4.350 -0.015 0.000 0.194 588 E C 1.871 178.401 176.600 -0.116 0.000 0.997 588 E CA 1.215 57.345 56.400 -0.450 0.000 0.801 588 E CB -0.375 28.869 29.700 -0.761 0.000 0.746 588 E HN 0.071 nan 8.360 nan 0.000 0.450 589 V N 0.282 120.211 119.914 0.024 0.000 2.515 589 V HA -0.194 3.918 4.120 -0.015 0.000 0.250 589 V C 2.177 178.318 176.094 0.078 0.000 1.058 589 V CA 2.295 64.672 62.300 0.129 0.000 1.064 589 V CB -0.285 31.641 31.823 0.171 0.000 0.675 589 V HN 0.357 nan 8.190 nan 0.000 0.461 590 E N 0.250 120.461 120.200 0.019 0.000 2.077 590 E HA -0.243 4.099 4.350 -0.015 0.000 0.193 590 E C 2.236 178.850 176.600 0.024 0.000 0.989 590 E CA 1.845 58.253 56.400 0.013 0.000 0.800 590 E CB -0.444 29.246 29.700 -0.016 0.000 0.746 590 E HN 0.624 nan 8.360 nan 0.000 0.452 591 E N 0.300 120.499 120.200 -0.003 0.000 2.051 591 E HA -0.171 4.170 4.350 -0.015 0.000 0.192 591 E C 2.200 178.875 176.600 0.125 0.000 0.991 591 E CA 1.367 57.787 56.400 0.032 0.000 0.799 591 E CB -0.247 29.431 29.700 -0.037 0.000 0.748 591 E HN 0.432 nan 8.360 nan 0.000 0.449 592 I N 1.325 121.980 120.570 0.141 0.000 2.226 592 I HA -0.261 3.900 4.170 -0.015 0.000 0.245 592 I C 2.433 178.677 176.117 0.212 0.000 1.100 592 I CA 1.366 62.802 61.300 0.226 0.000 1.374 592 I CB -0.314 37.821 38.000 0.225 0.000 1.057 592 I HN 0.087 nan 8.210 nan 0.000 0.413 593 D N 1.437 121.930 120.400 0.155 0.000 2.084 593 D HA -0.208 4.424 4.640 -0.015 0.000 0.194 593 D C 2.106 178.449 176.300 0.073 0.000 0.990 593 D CA 1.685 55.751 54.000 0.111 0.000 0.826 593 D CB 0.015 40.860 40.800 0.075 0.000 0.971 593 D HN 0.195 nan 8.370 nan 0.000 0.453 594 K N -1.132 119.308 120.400 0.066 0.000 2.097 594 K HA -0.170 4.141 4.320 -0.015 0.000 0.206 594 K C 2.277 178.893 176.600 0.027 0.000 1.049 594 K CA 1.076 57.385 56.287 0.037 0.000 0.933 594 K CB -0.358 32.162 32.500 0.033 0.000 0.717 594 K HN 0.280 nan 8.250 nan 0.000 0.442 595 Y N 1.592 121.833 120.300 -0.099 0.000 2.163 595 Y HA -0.157 4.386 4.550 -0.011 0.000 0.288 595 Y C 1.712 177.523 175.900 -0.149 0.000 1.136 595 Y CA 1.309 59.274 58.100 -0.224 0.000 1.147 595 Y CB -0.161 37.947 38.460 -0.586 0.000 0.987 595 Y HN -0.096 nan 8.280 nan 0.000 0.509 596 L N 0.332 121.485 121.223 -0.116 0.000 2.093 596 L HA -0.163 4.169 4.340 -0.015 0.000 0.208 596 L C 2.600 179.376 176.870 -0.157 0.000 1.085 596 L CA 1.802 56.541 54.840 -0.169 0.000 0.755 596 L CB -0.626 41.458 42.059 0.043 0.000 0.904 596 L HN 0.350 nan 8.230 nan 0.000 0.435 597 E N 0.525 120.671 120.200 -0.090 0.000 2.051 597 E HA -0.291 4.050 4.350 -0.015 0.000 0.192 597 E C 1.736 178.272 176.600 -0.107 0.000 0.991 597 E CA 1.781 58.136 56.400 -0.075 0.000 0.799 597 E CB 0.050 29.726 29.700 -0.039 0.000 0.748 597 E HN 0.400 nan 8.360 nan 0.000 0.449 598 D N -0.189 120.133 120.400 -0.131 0.000 2.084 598 D HA -0.167 4.464 4.640 -0.015 0.000 0.196 598 D C 1.987 178.178 176.300 -0.181 0.000 0.985 598 D CA 1.327 55.248 54.000 -0.132 0.000 0.826 598 D CB 0.022 40.754 40.800 -0.113 0.000 0.978 598 D HN 0.118 nan 8.370 nan 0.000 0.456 599 Q N -0.648 118.962 119.800 -0.318 0.000 2.354 599 Q HA 0.078 4.409 4.340 -0.015 0.000 0.203 599 Q C 1.919 177.777 176.000 -0.236 0.000 0.933 599 Q CA 0.439 56.041 55.803 -0.336 0.000 0.901 599 Q CB 1.053 29.409 28.738 -0.636 0.000 1.007 599 Q HN 0.328 nan 8.270 nan 0.000 0.495 600 V N 0.954 120.740 119.914 -0.214 0.000 3.090 600 V HA -0.052 4.059 4.120 -0.015 0.000 0.237 600 V C 1.269 177.297 176.094 -0.110 0.000 1.209 600 V CA 0.666 62.886 62.300 -0.134 0.000 1.209 600 V CB -0.387 31.363 31.823 -0.121 0.000 0.971 600 V HN 0.365 nan 8.190 nan 0.000 0.477 601 N N 2.613 121.252 118.700 -0.102 0.000 1.320 601 N HA -0.463 4.269 4.740 -0.015 0.000 0.139 601 N C 1.544 177.021 175.510 -0.055 0.000 0.550 601 N CA 2.171 55.178 53.050 -0.072 0.000 1.036 601 N CB -1.459 36.987 38.487 -0.070 0.000 1.344 601 N HN 0.601 nan 8.380 nan 0.000 0.468 602 A N 0.387 123.177 122.820 -0.050 0.000 2.125 602 A HA -0.096 4.215 4.320 -0.015 0.000 0.219 602 A C 1.423 178.986 177.584 -0.035 0.000 1.156 602 A CA 1.968 53.984 52.037 -0.035 0.000 0.671 602 A CB -0.283 18.695 19.000 -0.035 0.000 0.794 602 A HN 0.620 nan 8.150 nan 0.000 0.459 603 D N -1.049 119.318 120.400 -0.056 0.000 2.363 603 D HA 0.141 4.773 4.640 -0.015 0.000 0.214 603 D C -0.084 176.168 176.300 -0.080 0.000 1.093 603 D CA -0.144 53.818 54.000 -0.063 0.000 0.837 603 D CB 0.187 40.938 40.800 -0.081 0.000 0.948 603 D HN 0.339 nan 8.370 nan 0.000 0.507 604 L N 2.471 123.653 121.223 -0.068 0.000 2.361 604 L HA 0.276 4.607 4.340 -0.015 0.000 0.278 604 L C -2.380 174.484 176.870 -0.010 0.000 1.113 604 L CA -1.329 53.471 54.840 -0.068 0.000 0.849 604 L CB 0.518 42.548 42.059 -0.049 0.000 1.155 604 L HN -0.294 nan 8.230 nan 0.000 0.452 605 P HA -0.011 nan 4.420 nan 0.000 0.268 605 P C -0.000 177.377 177.300 0.129 0.000 1.205 605 P CA 0.116 63.261 63.100 0.075 0.000 0.771 605 P CB 0.298 32.045 31.700 0.077 0.000 0.858 606 Y N 2.730 123.046 120.300 0.026 0.000 2.151 606 Y HA -0.294 4.247 4.550 -0.014 0.000 0.284 606 Y C 1.836 177.764 175.900 0.046 0.000 1.166 606 Y CA 1.885 60.003 58.100 0.029 0.000 1.163 606 Y CB -0.109 38.366 38.460 0.025 0.000 0.974 606 Y HN 0.461 nan 8.280 nan 0.000 0.511 607 E N -0.596 119.762 120.200 0.262 0.000 2.204 607 E HA -0.182 4.159 4.350 -0.015 0.000 0.194 607 E C 1.920 178.588 176.600 0.113 0.000 0.989 607 E CA 0.967 57.481 56.400 0.190 0.000 0.824 607 E CB -0.031 29.802 29.700 0.222 0.000 0.756 607 E HN 0.466 nan 8.360 nan 0.000 0.477 608 I N 1.112 121.753 120.570 0.118 0.000 2.406 608 I HA -0.153 4.008 4.170 -0.015 0.000 0.249 608 I C 2.402 178.587 176.117 0.112 0.000 1.122 608 I CA 0.981 62.381 61.300 0.167 0.000 1.431 608 I CB -0.932 37.169 38.000 0.167 0.000 1.087 608 I HN 0.116 nan 8.210 nan 0.000 0.424 609 E N 1.575 121.783 120.200 0.013 0.000 2.110 609 E HA -0.253 4.088 4.350 -0.015 0.000 0.193 609 E C 2.308 178.819 176.600 -0.149 0.000 0.988 609 E CA 1.046 57.408 56.400 -0.062 0.000 0.804 609 E CB -0.023 29.600 29.700 -0.128 0.000 0.745 609 E HN 0.372 nan 8.360 nan 0.000 0.458 610 R N 0.349 120.728 120.500 -0.200 0.000 2.081 610 R HA -0.126 4.205 4.340 -0.015 0.000 0.235 610 R C 2.087 178.285 176.300 -0.170 0.000 1.131 610 R CA 1.451 57.434 56.100 -0.196 0.000 0.960 610 R CB 0.041 30.253 30.300 -0.146 0.000 0.856 610 R HN 0.021 nan 8.270 nan 0.000 0.436 611 E N 0.736 120.833 120.200 -0.171 0.000 2.106 611 E HA -0.193 4.148 4.350 -0.015 0.000 0.192 611 E C 1.940 178.163 176.600 -0.629 0.000 0.984 611 E CA 0.759 56.947 56.400 -0.354 0.000 0.806 611 E CB -0.282 29.234 29.700 -0.307 0.000 0.750 611 E HN 0.271 nan 8.360 nan 0.000 0.458 612 L N 1.408 122.342 121.223 -0.481 0.000 2.017 612 L HA -0.168 4.163 4.340 -0.015 0.000 0.208 612 L C 2.279 179.033 176.870 -0.193 0.000 1.073 612 L CA 1.762 56.422 54.840 -0.300 0.000 0.745 612 L CB -0.224 41.857 42.059 0.037 0.000 0.894 612 L HN -0.069 nan 8.230 nan 0.000 0.432 613 R N -0.622 119.781 120.500 -0.162 0.000 2.081 613 R HA -0.098 4.233 4.340 -0.015 0.000 0.235 613 R C 2.251 178.469 176.300 -0.137 0.000 1.131 613 R CA 1.249 57.275 56.100 -0.123 0.000 0.960 613 R CB -0.657 29.571 30.300 -0.120 0.000 0.856 613 R HN 0.546 nan 8.270 nan 0.000 0.436 614 A N 1.269 123.980 122.820 -0.182 0.000 1.902 614 A HA -0.158 4.153 4.320 -0.015 0.000 0.217 614 A C 2.084 179.548 177.584 -0.199 0.000 1.181 614 A CA 1.071 52.998 52.037 -0.183 0.000 0.623 614 A CB -0.441 18.434 19.000 -0.208 0.000 0.818 614 A HN 0.244 nan 8.150 nan 0.000 0.443 615 L N -0.016 121.057 121.223 -0.250 0.000 2.046 615 L HA -0.106 4.225 4.340 -0.015 0.000 0.208 615 L C 2.254 179.067 176.870 -0.095 0.000 1.077 615 L CA 2.640 57.364 54.840 -0.193 0.000 0.747 615 L CB -0.574 41.371 42.059 -0.190 0.000 0.896 615 L HN 0.446 nan 8.230 nan 0.000 0.432 616 K N -1.026 119.332 120.400 -0.069 0.000 2.063 616 K HA -0.280 4.032 4.320 -0.015 0.000 0.208 616 K C 2.252 178.829 176.600 -0.038 0.000 1.048 616 K CA 1.799 58.072 56.287 -0.024 0.000 0.928 616 K CB -0.122 32.366 32.500 -0.020 0.000 0.713 616 K HN 0.398 nan 8.250 nan 0.000 0.442 617 Q N 0.876 120.638 119.800 -0.064 0.000 2.079 617 Q HA -0.094 4.237 4.340 -0.015 0.000 0.200 617 Q C 1.866 177.826 176.000 -0.066 0.000 0.974 617 Q CA 1.608 57.375 55.803 -0.060 0.000 0.840 617 Q CB 0.038 28.735 28.738 -0.068 0.000 0.898 617 Q HN 0.260 nan 8.270 nan 0.000 0.430 618 R N -0.293 120.150 120.500 -0.095 0.000 2.091 618 R HA -0.094 4.238 4.340 -0.015 0.000 0.238 618 R C 2.346 178.597 176.300 -0.082 0.000 1.136 618 R CA 1.641 57.677 56.100 -0.106 0.000 0.959 618 R CB -0.496 29.708 30.300 -0.160 0.000 0.856 618 R HN 0.351 nan 8.270 nan 0.000 0.437 619 I N 0.871 121.404 120.570 -0.062 0.000 2.286 619 I HA -0.278 3.883 4.170 -0.015 0.000 0.248 619 I C 2.634 178.750 176.117 -0.002 0.000 1.115 619 I CA 1.502 62.792 61.300 -0.017 0.000 1.392 619 I CB -0.381 37.648 38.000 0.049 0.000 1.065 619 I HN 0.234 nan 8.210 nan 0.000 0.418 620 S N 0.330 116.024 115.700 -0.009 0.000 2.419 620 S HA -0.181 4.280 4.470 -0.015 0.000 0.233 620 S C 1.833 176.426 174.600 -0.011 0.000 1.016 620 S CA 0.810 59.007 58.200 -0.006 0.000 0.974 620 S CB -0.222 62.971 63.200 -0.012 0.000 0.786 620 S HN 0.424 nan 8.310 nan 0.000 0.492 621 Q N 0.455 120.241 119.800 -0.023 0.000 2.444 621 Q HA 0.324 4.655 4.340 -0.015 0.000 0.206 621 Q C 0.723 176.711 176.000 -0.020 0.000 0.948 621 Q CA 0.089 55.878 55.803 -0.024 0.000 0.946 621 Q CB -0.307 28.410 28.738 -0.034 0.000 1.027 621 Q HN 0.668 nan 8.270 nan 0.000 0.513 622 M N 0.000 119.590 119.600 -0.017 0.000 2.572 622 M HA 0.000 4.471 4.480 -0.015 0.000 0.227 622 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 622 M CB 0.000 32.601 32.600 0.001 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411