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 2pp3_1_A DATA FIRST_RESID 4 DATA SEQUENCE SANSDAVTYA KAANTRTAAE TGDRIEWVKL SLAFLPLATP VSDAKVLTGR DATA SEQUENCE QKPLTEVAII IAEIRSRDGF EGVGFSYSKR AGGQGIYAHA KEIADNLLGE DATA SEQUENCE DPNDIDKIYT KLLWAGASVG RSGMAVQAIS PIDIALWDMK AKRAGLPLAK DATA SEQUENCE LLGAHRDSVQ CYNTSGGFLH TPLDQVLKNV VISRENGIGG IKLAVGQPNC DATA SEQUENCE AEDIRRLTAV REALGDEFPL MVDANQQWDR ETAIRMGRKM EQFNLIWIEE DATA SEQUENCE PLDAYDIEGH AQLAAALDTP IATGEMLTSF REHEQLILGN ASDFVQPDAP DATA SEQUENCE RVGGISPFLK IMDLAAKHGR KLAPHFAMEV HLHLSAAYPL EPWLEHFEWL DATA SEQUENCE NPLFNEQLEL RDGRMWISDR HGLGFTLSEQ ARRWTQLTCE FGKRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.586 174.600 -0.023 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 5 A N 3.354 126.160 122.820 -0.023 0.000 1.902 5 A HA 0.144 4.463 4.320 -0.001 0.000 0.217 5 A C 0.981 178.541 177.584 -0.039 0.000 1.181 5 A CA 1.803 53.822 52.037 -0.029 0.000 0.623 5 A CB -0.393 18.593 19.000 -0.024 0.000 0.818 5 A HN 1.088 nan 8.150 nan 0.000 0.443 6 N N -2.081 116.598 118.700 -0.035 0.000 3.039 6 N HA 0.492 5.231 4.740 -0.001 0.000 0.257 6 N C -0.834 174.658 175.510 -0.031 0.000 1.497 6 N CA 0.295 53.321 53.050 -0.041 0.000 0.861 6 N CB 1.002 39.465 38.487 -0.039 0.000 1.479 6 N HN 0.448 nan 8.380 nan 0.000 0.547 7 S N -1.554 114.128 115.700 -0.031 0.000 2.790 7 S HA 0.403 4.872 4.470 -0.001 0.000 0.292 7 S C -0.476 174.114 174.600 -0.017 0.000 1.197 7 S CA -0.524 57.664 58.200 -0.021 0.000 0.851 7 S CB 1.027 64.216 63.200 -0.018 0.000 1.217 7 S HN 0.386 nan 8.310 nan 0.000 0.526 8 D N 0.812 121.206 120.400 -0.010 0.000 2.269 8 D HA 0.318 4.958 4.640 -0.001 0.000 0.208 8 D C 1.144 177.442 176.300 -0.004 0.000 0.963 8 D CA 1.421 55.417 54.000 -0.006 0.000 0.864 8 D CB -0.218 40.581 40.800 -0.002 0.000 0.936 8 D HN 0.644 nan 8.370 nan 0.000 0.505 9 A N -0.328 122.490 122.820 -0.004 0.000 3.936 9 A HA 0.640 4.959 4.320 -0.001 0.000 0.160 9 A C -0.404 177.175 177.584 -0.009 0.000 1.286 9 A CA -0.312 51.727 52.037 0.003 0.000 1.236 9 A CB 0.901 19.910 19.000 0.014 0.000 1.604 9 A HN -0.020 nan 8.150 nan 0.000 0.674 10 V N -0.223 119.689 119.914 -0.002 0.000 2.971 10 V HA 0.690 4.809 4.120 -0.001 0.000 0.309 10 V C -0.794 175.269 176.094 -0.053 0.000 1.130 10 V CA 0.379 62.647 62.300 -0.053 0.000 0.964 10 V CB 2.118 33.927 31.823 -0.023 0.000 1.029 10 V HN 1.439 nan 8.190 nan 0.000 0.427 11 T N 2.637 117.081 114.554 -0.183 0.000 2.906 11 T HA 0.759 5.109 4.350 -0.001 0.000 0.295 11 T C -1.417 173.080 174.700 -0.339 0.000 1.075 11 T CA -0.573 61.460 62.100 -0.111 0.000 1.005 11 T CB 1.779 70.613 68.868 -0.057 0.000 1.136 11 T HN 0.547 nan 8.240 nan 0.000 0.498 12 Y N 0.176 120.476 120.300 -0.001 0.000 2.361 12 Y HA 0.642 5.192 4.550 -0.001 0.000 0.337 12 Y C 0.465 176.365 175.900 -0.001 0.000 0.965 12 Y CA -1.028 57.072 58.100 -0.001 0.000 1.091 12 Y CB 1.953 40.413 38.460 -0.001 0.000 1.182 12 Y HN 1.121 nan 8.280 nan 0.000 0.450 13 A N 4.052 126.934 122.820 0.102 0.000 2.371 13 A HA 0.630 4.949 4.320 -0.001 0.000 0.257 13 A C -0.487 177.147 177.584 0.083 0.000 1.089 13 A CA -0.649 51.428 52.037 0.066 0.000 0.794 13 A CB 0.399 19.418 19.000 0.031 0.000 1.029 13 A HN 0.535 nan 8.150 nan 0.000 0.488 14 K N 0.790 121.223 120.400 0.054 0.000 2.270 14 K HA 0.589 4.908 4.320 -0.001 0.000 0.255 14 K C -0.451 176.167 176.600 0.030 0.000 0.936 14 K CA -0.436 55.877 56.287 0.044 0.000 0.809 14 K CB 1.948 34.469 32.500 0.035 0.000 1.131 14 K HN 0.738 nan 8.250 nan 0.000 0.427 15 A N 1.853 124.688 122.820 0.025 0.000 2.350 15 A HA 0.419 4.738 4.320 -0.001 0.000 0.293 15 A C 1.186 178.778 177.584 0.013 0.000 1.231 15 A CA 0.167 52.215 52.037 0.018 0.000 0.883 15 A CB 0.182 19.192 19.000 0.016 0.000 1.133 15 A HN 0.796 nan 8.150 nan 0.000 0.533 16 A N 2.924 125.751 122.820 0.012 0.000 2.019 16 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 16 A C 1.086 178.675 177.584 0.008 0.000 1.164 16 A CA 1.630 53.672 52.037 0.009 0.000 0.644 16 A CB -0.304 18.701 19.000 0.008 0.000 0.805 16 A HN 0.815 nan 8.150 nan 0.000 0.449 17 N N -0.343 118.361 118.700 0.008 0.000 2.483 17 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 17 N C -0.003 175.511 175.510 0.007 0.000 0.998 17 N CA 0.344 53.398 53.050 0.007 0.000 0.918 17 N CB 1.313 39.804 38.487 0.006 0.000 1.215 17 N HN 0.050 nan 8.380 nan 0.000 0.500 18 T N 0.181 114.738 114.554 0.006 0.000 3.223 18 T HA 0.239 4.588 4.350 -0.001 0.000 0.259 18 T C 0.671 175.374 174.700 0.004 0.000 1.015 18 T CA -0.427 61.676 62.100 0.005 0.000 0.908 18 T CB -0.298 68.572 68.868 0.004 0.000 1.054 18 T HN 0.379 nan 8.240 nan 0.000 0.567 19 R N 2.846 123.349 120.500 0.004 0.000 2.370 19 R HA 0.285 4.624 4.340 -0.001 0.000 0.309 19 R C 0.219 176.521 176.300 0.004 0.000 1.059 19 R CA 0.100 56.202 56.100 0.004 0.000 0.981 19 R CB 0.299 30.602 30.300 0.005 0.000 0.972 19 R HN 0.512 nan 8.270 nan 0.000 0.437 20 T N 0.808 115.364 114.554 0.003 0.000 2.943 20 T HA 0.415 4.764 4.350 -0.001 0.000 0.284 20 T C 1.236 175.936 174.700 0.000 0.000 1.015 20 T CA -0.404 61.697 62.100 0.001 0.000 1.042 20 T CB 1.896 70.764 68.868 0.000 0.000 1.055 20 T HN 0.568 nan 8.240 nan 0.000 0.500 21 A N 1.282 124.101 122.820 -0.002 0.000 1.972 21 A HA 0.214 4.533 4.320 -0.001 0.000 0.219 21 A C 2.549 180.131 177.584 -0.005 0.000 1.169 21 A CA 1.702 53.736 52.037 -0.005 0.000 0.635 21 A CB -1.440 17.554 19.000 -0.009 0.000 0.810 21 A HN 1.239 nan 8.150 nan 0.000 0.446 22 A N 0.862 123.680 122.820 -0.004 0.000 1.898 22 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 22 A C 1.966 179.550 177.584 0.001 0.000 1.181 22 A CA 1.623 53.658 52.037 -0.003 0.000 0.620 22 A CB -0.582 18.416 19.000 -0.003 0.000 0.819 22 A HN 0.779 nan 8.150 nan 0.000 0.442 23 E N -0.362 119.839 120.200 0.002 0.000 2.285 23 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 23 E C 1.473 178.077 176.600 0.008 0.000 0.997 23 E CA 1.449 57.852 56.400 0.005 0.000 0.845 23 E CB -0.510 29.192 29.700 0.004 0.000 0.782 23 E HN 0.625 nan 8.360 nan 0.000 0.491 24 T N -2.200 112.359 114.554 0.008 0.000 3.023 24 T HA 0.253 4.602 4.350 -0.001 0.000 0.253 24 T C 1.094 175.803 174.700 0.015 0.000 1.038 24 T CA -0.017 62.091 62.100 0.012 0.000 0.962 24 T CB 0.371 69.245 68.868 0.011 0.000 1.018 24 T HN 0.180 nan 8.240 nan 0.000 0.521 25 G N 1.296 110.102 108.800 0.009 0.000 2.554 25 G HA2 0.317 4.276 3.960 -0.001 0.000 0.238 25 G HA3 0.317 4.276 3.960 -0.001 0.000 0.238 25 G C -0.306 174.607 174.900 0.022 0.000 1.259 25 G CA -0.364 44.740 45.100 0.008 0.000 0.843 25 G HN 0.275 nan 8.290 nan 0.000 0.582 26 D N -0.385 120.034 120.400 0.030 0.000 2.354 26 D HA 0.219 4.859 4.640 -0.001 0.000 0.238 26 D C 0.383 176.710 176.300 0.044 0.000 1.250 26 D CA 0.292 54.327 54.000 0.059 0.000 0.911 26 D CB 0.515 41.367 40.800 0.086 0.000 1.163 26 D HN 0.150 nan 8.370 nan 0.000 0.456 27 R N 1.322 121.858 120.500 0.060 0.000 2.604 27 R HA 0.383 4.723 4.340 -0.001 0.000 0.281 27 R C -0.620 175.722 176.300 0.070 0.000 1.020 27 R CA -0.781 55.349 56.100 0.050 0.000 0.899 27 R CB 1.024 31.351 30.300 0.044 0.000 1.205 27 R HN 0.447 nan 8.270 nan 0.000 0.450 28 I N 2.532 123.138 120.570 0.060 0.000 2.556 28 I HA 0.015 4.184 4.170 -0.001 0.000 0.284 28 I C 1.246 177.424 176.117 0.100 0.000 1.114 28 I CA 0.694 62.042 61.300 0.082 0.000 1.418 28 I CB 0.665 38.694 38.000 0.048 0.000 1.394 28 I HN 0.557 nan 8.210 nan 0.000 0.552 29 E N 4.338 124.629 120.200 0.152 0.000 2.541 29 E HA 0.071 4.420 4.350 -0.001 0.000 0.219 29 E C -0.759 176.016 176.600 0.291 0.000 0.922 29 E CA -0.125 56.380 56.400 0.176 0.000 1.095 29 E CB 1.003 30.792 29.700 0.147 0.000 1.112 29 E HN 0.608 nan 8.360 nan 0.000 0.516 30 W N 0.763 122.107 121.300 0.072 0.000 3.256 30 W HA 0.440 5.099 4.660 -0.001 0.000 0.324 30 W C -1.950 174.638 176.519 0.115 0.000 1.196 30 W CA -0.519 56.883 57.345 0.096 0.000 1.206 30 W CB 1.318 30.823 29.460 0.076 0.000 1.385 30 W HN -0.364 nan 8.180 nan 0.000 0.522 31 V N 5.110 124.706 119.914 -0.530 0.000 2.733 31 V HA 0.471 4.590 4.120 -0.001 0.000 0.306 31 V C -0.921 174.686 176.094 -0.811 0.000 1.084 31 V CA -1.242 60.745 62.300 -0.522 0.000 0.905 31 V CB 1.860 33.577 31.823 -0.176 0.000 1.010 31 V HN 0.449 nan 8.190 nan 0.000 0.424 32 K N 4.485 124.413 120.400 -0.787 0.000 2.397 32 K HA 0.814 5.133 4.320 -0.001 0.000 0.253 32 K C -1.847 174.690 176.600 -0.103 0.000 0.932 32 K CA -0.633 55.358 56.287 -0.493 0.000 0.795 32 K CB 1.817 33.979 32.500 -0.563 0.000 1.159 32 K HN 0.647 nan 8.250 nan 0.000 0.424 33 L N 2.112 123.372 121.223 0.061 0.000 2.354 33 L HA 0.552 4.891 4.340 -0.001 0.000 0.269 33 L C -0.710 176.332 176.870 0.287 0.000 1.005 33 L CA -0.871 54.081 54.840 0.187 0.000 0.819 33 L CB 2.318 44.506 42.059 0.214 0.000 1.311 33 L HN 0.647 nan 8.230 nan 0.000 0.423 34 S N 2.410 118.262 115.700 0.253 0.000 2.546 34 S HA 0.629 5.099 4.470 -0.001 0.000 0.274 34 S C -1.307 173.267 174.600 -0.043 0.000 1.121 34 S CA -0.525 57.734 58.200 0.099 0.000 0.887 34 S CB 2.462 65.697 63.200 0.058 0.000 1.094 34 S HN 0.403 nan 8.310 nan 0.000 0.474 35 L N 2.864 123.871 121.223 -0.361 0.000 2.316 35 L HA 0.866 5.205 4.340 -0.001 0.000 0.280 35 L C -0.389 176.306 176.870 -0.291 0.000 1.006 35 L CA -0.227 54.366 54.840 -0.413 0.000 0.836 35 L CB 0.402 42.039 42.059 -0.703 0.000 1.221 35 L HN 0.836 nan 8.230 nan 0.000 0.418 36 A N 4.200 126.846 122.820 -0.289 0.000 2.354 36 A HA 0.842 5.161 4.320 -0.001 0.000 0.321 36 A C -1.460 175.863 177.584 -0.436 0.000 1.125 36 A CA -0.416 51.515 52.037 -0.177 0.000 0.799 36 A CB 0.847 19.828 19.000 -0.032 0.000 1.293 36 A HN 0.539 nan 8.150 nan 0.000 0.452 37 F N 0.710 120.606 119.950 -0.091 0.000 2.477 37 F HA 0.468 4.994 4.527 -0.002 0.000 0.335 37 F C -0.227 175.285 175.800 -0.480 0.000 1.130 37 F CA -0.563 57.310 58.000 -0.212 0.000 0.948 37 F CB 2.104 40.991 39.000 -0.189 0.000 1.154 37 F HN 0.393 nan 8.300 nan 0.000 0.439 38 L N 7.840 128.831 121.223 -0.388 0.000 2.268 38 L HA 0.533 4.872 4.340 -0.001 0.000 0.289 38 L C -2.392 174.084 176.870 -0.657 0.000 1.064 38 L CA -2.513 51.873 54.840 -0.756 0.000 0.824 38 L CB 0.270 42.061 42.059 -0.447 0.000 1.202 38 L HN 0.212 nan 8.230 nan 0.000 0.433 39 P HA 0.141 nan 4.420 nan 0.000 0.280 39 P C -1.085 175.955 177.300 -0.433 0.000 1.244 39 P CA -0.192 62.605 63.100 -0.504 0.000 0.784 39 P CB 1.030 32.478 31.700 -0.419 0.000 0.913 40 L N 3.100 124.091 121.223 -0.387 0.000 2.301 40 L HA 0.308 4.647 4.340 -0.001 0.000 0.278 40 L C 1.747 178.457 176.870 -0.267 0.000 1.022 40 L CA -0.678 53.917 54.840 -0.409 0.000 0.854 40 L CB 1.232 42.947 42.059 -0.573 0.000 1.226 40 L HN 0.391 nan 8.230 nan 0.000 0.429 41 A N 2.325 125.036 122.820 -0.182 0.000 1.917 41 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 41 A C 1.122 178.641 177.584 -0.109 0.000 1.182 41 A CA 1.561 53.534 52.037 -0.108 0.000 0.633 41 A CB -0.369 18.602 19.000 -0.047 0.000 0.819 41 A HN 0.587 nan 8.150 nan 0.000 0.448 42 T N 1.945 116.428 114.554 -0.118 0.000 2.753 42 T HA 0.475 4.824 4.350 -0.001 0.000 0.297 42 T C -2.710 171.839 174.700 -0.252 0.000 0.981 42 T CA -1.001 61.030 62.100 -0.115 0.000 0.956 42 T CB 1.244 70.113 68.868 0.001 0.000 0.936 42 T HN 0.064 nan 8.240 nan 0.000 0.463 43 P HA 0.110 nan 4.420 nan 0.000 0.262 43 P C -0.677 176.270 177.300 -0.588 0.000 1.182 43 P CA -0.187 62.708 63.100 -0.341 0.000 0.761 43 P CB 0.419 31.976 31.700 -0.238 0.000 0.795 44 V N 4.011 123.605 119.914 -0.534 0.000 2.439 44 V HA 0.326 4.445 4.120 -0.001 0.000 0.282 44 V C 0.270 176.167 176.094 -0.329 0.000 1.039 44 V CA 0.077 62.011 62.300 -0.609 0.000 0.913 44 V CB 1.493 33.030 31.823 -0.476 0.000 0.983 44 V HN 0.460 nan 8.190 nan 0.000 0.460 45 S N 3.393 119.060 115.700 -0.054 0.000 2.605 45 S HA 0.542 5.011 4.470 -0.001 0.000 0.308 45 S C -0.684 174.096 174.600 0.299 0.000 1.113 45 S CA -0.929 57.338 58.200 0.111 0.000 1.049 45 S CB 1.352 64.630 63.200 0.129 0.000 1.001 45 S HN 0.975 nan 8.310 nan 0.000 0.480 46 D N 1.712 122.269 120.400 0.260 0.000 2.588 46 D HA 0.630 5.269 4.640 -0.001 0.000 0.268 46 D C 1.251 177.647 176.300 0.159 0.000 1.176 46 D CA -0.762 53.438 54.000 0.333 0.000 1.080 46 D CB -0.005 41.039 40.800 0.406 0.000 1.186 46 D HN 0.345 nan 8.370 nan 0.000 0.619 47 A N -0.483 122.392 122.820 0.092 0.000 2.024 47 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 47 A C 1.830 179.430 177.584 0.028 0.000 1.164 47 A CA 1.500 53.554 52.037 0.027 0.000 0.643 47 A CB -0.839 18.124 19.000 -0.062 0.000 0.806 47 A HN 0.548 nan 8.150 nan 0.000 0.451 48 K N -0.567 119.856 120.400 0.038 0.000 2.209 48 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 48 K C 1.705 178.325 176.600 0.034 0.000 1.048 48 K CA 1.359 57.664 56.287 0.031 0.000 0.940 48 K CB -0.215 32.306 32.500 0.037 0.000 0.729 48 K HN 0.386 nan 8.250 nan 0.000 0.451 49 V N 0.791 120.732 119.914 0.046 0.000 2.446 49 V HA -0.139 3.980 4.120 -0.001 0.000 0.244 49 V C 1.885 178.002 176.094 0.039 0.000 1.039 49 V CA 1.052 63.374 62.300 0.037 0.000 1.045 49 V CB -0.197 31.650 31.823 0.040 0.000 0.681 49 V HN 0.141 nan 8.190 nan 0.000 0.459 50 L N 1.002 122.255 121.223 0.051 0.000 2.275 50 L HA -0.088 4.251 4.340 -0.001 0.000 0.215 50 L C 2.454 179.349 176.870 0.041 0.000 1.119 50 L CA 2.215 57.084 54.840 0.049 0.000 0.790 50 L CB -0.950 41.145 42.059 0.059 0.000 0.919 50 L HN 0.604 nan 8.230 nan 0.000 0.443 51 T N -4.962 109.614 114.554 0.036 0.000 3.107 51 T HA 0.335 4.685 4.350 -0.001 0.000 0.249 51 T C 1.494 176.211 174.700 0.028 0.000 1.096 51 T CA 0.386 62.507 62.100 0.035 0.000 1.012 51 T CB 0.235 69.123 68.868 0.033 0.000 0.977 51 T HN 0.353 nan 8.240 nan 0.000 0.527 52 G N 1.992 110.807 108.800 0.025 0.000 2.176 52 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.253 52 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.253 52 G C 1.158 176.067 174.900 0.015 0.000 0.979 52 G CA 0.163 45.274 45.100 0.018 0.000 0.641 52 G HN 0.442 nan 8.290 nan 0.000 0.530 53 R N -0.027 120.483 120.500 0.017 0.000 2.148 53 R HA 0.103 4.442 4.340 -0.001 0.000 0.223 53 R C 1.268 177.575 176.300 0.011 0.000 1.088 53 R CA 1.296 57.405 56.100 0.015 0.000 0.985 53 R CB -0.091 30.219 30.300 0.017 0.000 0.880 53 R HN 0.686 nan 8.270 nan 0.000 0.451 54 Q N -0.394 119.412 119.800 0.011 0.000 2.553 54 Q HA 0.362 4.701 4.340 -0.001 0.000 0.293 54 Q C -0.821 175.177 176.000 -0.002 0.000 1.038 54 Q CA -0.994 54.812 55.803 0.004 0.000 0.777 54 Q CB 2.172 30.915 28.738 0.008 0.000 1.487 54 Q HN -0.249 nan 8.270 nan 0.000 0.426 55 K N 0.722 121.114 120.400 -0.014 0.000 2.106 55 K HA 0.514 4.833 4.320 -0.001 0.000 0.246 55 K C -2.493 174.082 176.600 -0.041 0.000 0.987 55 K CA -2.122 54.150 56.287 -0.026 0.000 0.904 55 K CB 0.104 32.584 32.500 -0.034 0.000 1.071 55 K HN 0.317 nan 8.250 nan 0.000 0.453 56 P HA -0.002 nan 4.420 nan 0.000 0.266 56 P C -0.441 176.783 177.300 -0.126 0.000 1.195 56 P CA -0.359 62.681 63.100 -0.099 0.000 0.768 56 P CB 0.334 31.962 31.700 -0.120 0.000 0.838 57 L N 3.759 124.884 121.223 -0.163 0.000 2.361 57 L HA 0.222 4.561 4.340 -0.001 0.000 0.278 57 L C 1.088 177.804 176.870 -0.257 0.000 1.113 57 L CA 0.897 55.625 54.840 -0.186 0.000 0.849 57 L CB 0.153 42.096 42.059 -0.194 0.000 1.155 57 L HN 0.485 nan 8.230 nan 0.000 0.452 58 T N 0.567 114.988 114.554 -0.222 0.000 3.044 58 T HA 0.302 4.652 4.350 -0.001 0.000 0.260 58 T C 0.162 174.702 174.700 -0.268 0.000 1.019 58 T CA 0.316 62.270 62.100 -0.244 0.000 0.921 58 T CB -0.188 68.568 68.868 -0.186 0.000 1.053 58 T HN 0.720 nan 8.240 nan 0.000 0.533 59 E N -0.333 119.720 120.200 -0.245 0.000 2.422 59 E HA 0.562 4.911 4.350 -0.001 0.000 0.280 59 E C -2.207 174.308 176.600 -0.141 0.000 1.091 59 E CA -1.179 55.090 56.400 -0.219 0.000 0.849 59 E CB 1.537 31.166 29.700 -0.119 0.000 1.353 59 E HN -0.016 nan 8.360 nan 0.000 0.449 60 V N 0.555 120.405 119.914 -0.107 0.000 2.577 60 V HA 0.661 4.780 4.120 -0.001 0.000 0.303 60 V C -0.253 175.818 176.094 -0.037 0.000 1.042 60 V CA -0.375 61.914 62.300 -0.018 0.000 0.872 60 V CB 1.395 33.218 31.823 0.000 0.000 0.998 60 V HN 0.866 nan 8.190 nan 0.000 0.423 61 A N 6.318 129.115 122.820 -0.039 0.000 2.401 61 A HA 0.774 5.093 4.320 -0.001 0.000 0.259 61 A C -0.485 177.009 177.584 -0.150 0.000 1.103 61 A CA -0.162 51.644 52.037 -0.385 0.000 0.789 61 A CB 0.128 18.943 19.000 -0.308 0.000 1.035 61 A HN 0.612 nan 8.150 nan 0.000 0.491 62 I N 3.403 123.819 120.570 -0.256 0.000 2.447 62 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 62 I C -0.995 175.099 176.117 -0.038 0.000 1.023 62 I CA -0.518 60.756 61.300 -0.042 0.000 1.083 62 I CB 1.281 39.213 38.000 -0.113 0.000 1.245 62 I HN 0.397 nan 8.210 nan 0.000 0.434 63 I N 7.338 127.977 120.570 0.115 0.000 2.330 63 I HA 0.424 4.593 4.170 -0.001 0.000 0.289 63 I C 0.141 176.391 176.117 0.221 0.000 1.001 63 I CA -0.051 61.334 61.300 0.142 0.000 1.193 63 I CB 1.103 39.204 38.000 0.169 0.000 1.345 63 I HN 0.293 nan 8.210 nan 0.000 0.461 64 I N 5.246 125.928 120.570 0.187 0.000 2.493 64 I HA 0.779 4.948 4.170 -0.001 0.000 0.298 64 I C 0.020 176.245 176.117 0.180 0.000 0.998 64 I CA -0.692 60.737 61.300 0.214 0.000 1.137 64 I CB 1.830 39.927 38.000 0.161 0.000 1.310 64 I HN 0.627 nan 8.210 nan 0.000 0.445 65 A N 5.182 128.106 122.820 0.173 0.000 2.356 65 A HA 0.707 5.026 4.320 -0.001 0.000 0.310 65 A C -0.869 176.783 177.584 0.114 0.000 1.075 65 A CA -0.529 51.572 52.037 0.107 0.000 0.746 65 A CB 0.929 19.974 19.000 0.074 0.000 1.221 65 A HN 0.753 nan 8.150 nan 0.000 0.443 66 E N 1.751 121.988 120.200 0.062 0.000 2.199 66 E HA 0.587 4.937 4.350 -0.001 0.000 0.265 66 E C -1.299 175.340 176.600 0.064 0.000 0.882 66 E CA -0.260 56.213 56.400 0.121 0.000 0.759 66 E CB 2.238 32.060 29.700 0.203 0.000 1.148 66 E HN 0.613 nan 8.360 nan 0.000 0.412 67 I N 2.600 123.267 120.570 0.161 0.000 2.498 67 I HA 0.458 4.627 4.170 -0.001 0.000 0.290 67 I C -0.299 175.991 176.117 0.288 0.000 1.032 67 I CA -0.781 60.620 61.300 0.169 0.000 1.073 67 I CB 1.771 39.829 38.000 0.096 0.000 1.251 67 I HN 0.269 nan 8.210 nan 0.000 0.426 68 R N 3.435 124.163 120.500 0.380 0.000 2.621 68 R HA 0.554 4.893 4.340 -0.001 0.000 0.292 68 R C -0.659 175.786 176.300 0.243 0.000 0.969 68 R CA -0.607 55.688 56.100 0.326 0.000 0.887 68 R CB 2.502 33.016 30.300 0.357 0.000 1.180 68 R HN 0.792 nan 8.270 nan 0.000 0.450 69 S N 1.100 116.915 115.700 0.193 0.000 2.690 69 S HA 0.292 4.761 4.470 -0.001 0.000 0.291 69 S C 1.015 175.687 174.600 0.119 0.000 1.138 69 S CA -0.960 57.338 58.200 0.163 0.000 1.013 69 S CB 2.268 65.586 63.200 0.197 0.000 1.053 69 S HN 0.783 nan 8.310 nan 0.000 0.539 70 R N 0.357 120.918 120.500 0.102 0.000 2.096 70 R HA -0.143 4.196 4.340 -0.001 0.000 0.240 70 R C 0.167 176.493 176.300 0.045 0.000 1.139 70 R CA 2.072 58.212 56.100 0.066 0.000 0.952 70 R CB -0.638 29.700 30.300 0.062 0.000 0.854 70 R HN 0.734 nan 8.270 nan 0.000 0.436 71 D N -1.162 119.286 120.400 0.081 0.000 2.338 71 D HA 0.095 4.734 4.640 -0.001 0.000 0.239 71 D C 0.891 177.098 176.300 -0.156 0.000 1.095 71 D CA 1.024 55.045 54.000 0.036 0.000 0.888 71 D CB 0.549 41.446 40.800 0.162 0.000 0.899 71 D HN 0.611 nan 8.370 nan 0.000 0.525 72 G N -0.026 108.689 108.800 -0.142 0.000 2.176 72 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.232 72 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.232 72 G C 0.172 174.865 174.900 -0.345 0.000 0.986 72 G CA -0.498 44.435 45.100 -0.277 0.000 0.643 72 G HN 0.238 nan 8.290 nan 0.000 0.522 73 F N 1.525 121.499 119.950 0.040 0.000 2.370 73 F HA 0.629 5.156 4.527 -0.001 0.000 0.324 73 F C 0.722 176.566 175.800 0.073 0.000 1.116 73 F CA -0.061 57.968 58.000 0.050 0.000 1.123 73 F CB 1.215 40.237 39.000 0.038 0.000 1.238 73 F HN 0.354 nan 8.300 nan 0.000 0.536 74 E N -0.285 120.086 120.200 0.285 0.000 2.383 74 E HA 0.768 5.117 4.350 -0.001 0.000 0.275 74 E C -1.007 175.717 176.600 0.205 0.000 0.918 74 E CA -1.159 55.375 56.400 0.224 0.000 0.764 74 E CB 1.660 31.471 29.700 0.186 0.000 1.252 74 E HN 0.749 nan 8.360 nan 0.000 0.449 75 G N -0.052 108.862 108.800 0.191 0.000 2.659 75 G HA2 0.621 4.580 3.960 -0.001 0.000 0.296 75 G HA3 0.621 4.580 3.960 -0.001 0.000 0.296 75 G C -1.544 173.462 174.900 0.178 0.000 1.369 75 G CA -0.841 44.358 45.100 0.165 0.000 0.937 75 G HN 0.667 nan 8.290 nan 0.000 0.485 76 V N 0.170 120.193 119.914 0.182 0.000 2.841 76 V HA 0.991 5.110 4.120 -0.001 0.000 0.310 76 V C 0.045 176.270 176.094 0.218 0.000 1.090 76 V CA 0.483 62.910 62.300 0.211 0.000 0.930 76 V CB 1.890 33.859 31.823 0.244 0.000 1.014 76 V HN 1.601 nan 8.190 nan 0.000 0.425 77 G N 4.277 113.219 108.800 0.238 0.000 2.682 77 G HA2 0.857 4.817 3.960 -0.001 0.000 0.290 77 G HA3 0.857 4.817 3.960 -0.001 0.000 0.290 77 G C -1.572 173.524 174.900 0.325 0.000 1.425 77 G CA -0.188 45.039 45.100 0.213 0.000 0.807 77 G HN 1.622 nan 8.290 nan 0.000 0.482 78 F N -0.910 119.109 119.950 0.115 0.000 2.741 78 F HA 0.854 5.380 4.527 -0.002 0.000 0.311 78 F C -0.306 175.578 175.800 0.140 0.000 1.149 78 F CA -0.726 57.350 58.000 0.126 0.000 0.930 78 F CB 1.361 40.449 39.000 0.147 0.000 1.312 78 F HN 0.954 nan 8.300 nan 0.000 0.450 79 S N 0.497 116.390 115.700 0.322 0.000 2.811 79 S HA 0.941 5.410 4.470 -0.001 0.000 0.311 79 S C -1.413 173.464 174.600 0.462 0.000 1.152 79 S CA -0.315 58.034 58.200 0.248 0.000 0.864 79 S CB 2.379 65.633 63.200 0.091 0.000 1.226 79 S HN 1.806 nan 8.310 nan 0.000 0.541 80 Y N -2.031 118.408 120.300 0.232 0.000 2.725 80 Y HA 0.833 5.382 4.550 -0.001 0.000 0.333 80 Y C -1.033 174.948 175.900 0.135 0.000 1.242 80 Y CA -0.770 57.451 58.100 0.201 0.000 1.059 80 Y CB 1.060 39.712 38.460 0.321 0.000 1.306 80 Y HN 0.940 nan 8.280 nan 0.000 0.454 81 S N 0.723 116.500 115.700 0.128 0.000 2.566 81 S HA 0.498 4.968 4.470 -0.001 0.000 0.273 81 S C -2.058 172.660 174.600 0.196 0.000 1.157 81 S CA -0.956 57.261 58.200 0.028 0.000 0.938 81 S CB 0.975 64.177 63.200 0.002 0.000 1.087 81 S HN 0.633 nan 8.310 nan 0.000 0.474 82 K N 3.826 124.336 120.400 0.182 0.000 2.292 82 K HA 0.587 4.906 4.320 -0.001 0.000 0.270 82 K C 0.047 176.688 176.600 0.068 0.000 1.062 82 K CA -0.587 55.775 56.287 0.127 0.000 0.916 82 K CB 0.932 33.502 32.500 0.117 0.000 1.166 82 K HN 0.757 nan 8.250 nan 0.000 0.458 83 R N 0.039 120.572 120.500 0.055 0.000 4.180 83 R HA -0.169 4.170 4.340 -0.001 0.000 0.279 83 R C -0.544 175.790 176.300 0.058 0.000 0.241 83 R CA 0.296 56.418 56.100 0.038 0.000 0.955 83 R CB -1.069 29.242 30.300 0.019 0.000 1.154 83 R HN 0.760 nan 8.270 nan 0.000 0.480 84 A N 0.563 123.408 122.820 0.041 0.000 2.567 84 A HA 0.396 4.715 4.320 -0.001 0.000 0.240 84 A C 1.321 178.932 177.584 0.046 0.000 1.053 84 A CA 1.516 53.582 52.037 0.048 0.000 0.755 84 A CB -0.160 18.857 19.000 0.029 0.000 0.978 84 A HN 1.305 nan 8.150 nan 0.000 0.507 85 G N 1.246 110.082 108.800 0.061 0.000 3.302 85 G HA2 0.015 3.974 3.960 -0.001 0.000 0.216 85 G HA3 0.015 3.974 3.960 -0.001 0.000 0.216 85 G C 1.229 176.165 174.900 0.060 0.000 1.008 85 G CA 0.593 45.718 45.100 0.043 0.000 0.852 85 G HN 1.579 nan 8.290 nan 0.000 0.485 86 G N 0.683 109.533 108.800 0.083 0.000 2.446 86 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.217 86 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.217 86 G C 1.622 176.596 174.900 0.122 0.000 1.168 86 G CA 1.824 46.964 45.100 0.066 0.000 0.771 86 G HN 0.422 nan 8.290 nan 0.000 0.551 87 Q N 0.463 120.366 119.800 0.171 0.000 2.084 87 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 87 Q C 2.798 178.907 176.000 0.182 0.000 0.978 87 Q CA 1.548 57.468 55.803 0.195 0.000 0.844 87 Q CB -1.012 27.825 28.738 0.165 0.000 0.898 87 Q HN 0.458 nan 8.270 nan 0.000 0.426 88 G N 0.772 109.647 108.800 0.125 0.000 2.402 88 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.216 88 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.216 88 G C 1.598 176.566 174.900 0.112 0.000 1.162 88 G CA 0.440 45.600 45.100 0.100 0.000 0.777 88 G HN 0.282 nan 8.290 nan 0.000 0.539 89 I N -0.711 119.924 120.570 0.108 0.000 2.179 89 I HA -0.161 4.009 4.170 -0.001 0.000 0.242 89 I C 2.457 178.663 176.117 0.148 0.000 1.088 89 I CA 1.221 62.587 61.300 0.109 0.000 1.357 89 I CB -0.313 37.734 38.000 0.079 0.000 1.051 89 I HN 0.221 nan 8.210 nan 0.000 0.409 90 Y N 1.883 122.216 120.300 0.054 0.000 2.145 90 Y HA -0.261 4.288 4.550 -0.001 0.000 0.286 90 Y C 2.539 178.480 175.900 0.068 0.000 1.145 90 Y CA 1.353 59.485 58.100 0.054 0.000 1.148 90 Y CB -0.511 37.977 38.460 0.046 0.000 0.981 90 Y HN 0.104 nan 8.280 nan 0.000 0.507 91 A N -0.583 122.262 122.820 0.042 0.000 1.908 91 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 91 A C 2.087 179.637 177.584 -0.058 0.000 1.181 91 A CA 2.204 54.218 52.037 -0.039 0.000 0.627 91 A CB -1.333 17.721 19.000 0.090 0.000 0.818 91 A HN 0.731 nan 8.150 nan 0.000 0.445 92 H N -0.333 118.694 119.070 -0.071 0.000 2.363 92 H HA 0.143 4.698 4.556 -0.001 0.000 0.301 92 H C 2.221 177.478 175.328 -0.118 0.000 1.074 92 H CA 1.658 57.661 56.048 -0.074 0.000 1.354 92 H CB -0.310 29.424 29.762 -0.046 0.000 1.397 92 H HN 0.384 nan 8.280 nan 0.000 0.516 93 A N 0.919 123.658 122.820 -0.135 0.000 1.908 93 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 93 A C 2.306 179.710 177.584 -0.301 0.000 1.181 93 A CA 1.998 53.910 52.037 -0.209 0.000 0.627 93 A CB -0.652 18.283 19.000 -0.109 0.000 0.818 93 A HN 0.525 nan 8.150 nan 0.000 0.445 94 K N -0.367 119.837 120.400 -0.326 0.000 2.097 94 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 94 K C 1.974 178.485 176.600 -0.148 0.000 1.049 94 K CA 1.653 57.811 56.287 -0.214 0.000 0.933 94 K CB -0.151 32.134 32.500 -0.358 0.000 0.717 94 K HN 0.607 nan 8.250 nan 0.000 0.442 95 E N 0.546 120.614 120.200 -0.220 0.000 2.274 95 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 95 E C 1.755 178.192 176.600 -0.271 0.000 0.996 95 E CA 1.031 57.316 56.400 -0.192 0.000 0.840 95 E CB 0.043 29.644 29.700 -0.164 0.000 0.772 95 E HN 0.612 nan 8.360 nan 0.000 0.491 96 I N -4.089 116.243 120.570 -0.397 0.000 4.070 96 I HA 0.357 4.527 4.170 -0.001 0.000 0.328 96 I C 2.130 178.005 176.117 -0.403 0.000 1.298 96 I CA 0.322 61.403 61.300 -0.366 0.000 1.173 96 I CB 0.203 37.967 38.000 -0.394 0.000 1.051 96 I HN -0.072 nan 8.210 nan 0.000 0.409 97 A N 3.185 125.665 122.820 -0.567 0.000 1.927 97 A HA -0.321 3.998 4.320 -0.001 0.000 0.220 97 A C 2.128 179.229 177.584 -0.805 0.000 1.185 97 A CA 2.481 54.049 52.037 -0.782 0.000 0.639 97 A CB -1.075 17.194 19.000 -1.218 0.000 0.820 97 A HN 0.757 nan 8.150 nan 0.000 0.451 98 D N -0.133 119.763 120.400 -0.840 0.000 2.271 98 D HA -0.216 4.423 4.640 -0.001 0.000 0.207 98 D C 1.145 177.316 176.300 -0.216 0.000 0.983 98 D CA 1.357 55.114 54.000 -0.404 0.000 0.878 98 D CB -0.810 39.912 40.800 -0.129 0.000 0.920 98 D HN 0.496 nan 8.370 nan 0.000 0.479 99 N N 0.370 118.940 118.700 -0.218 0.000 2.453 99 N HA -0.048 4.691 4.740 -0.001 0.000 0.183 99 N C 2.075 177.518 175.510 -0.110 0.000 1.041 99 N CA 0.316 53.288 53.050 -0.129 0.000 0.900 99 N CB 0.024 38.441 38.487 -0.116 0.000 0.961 99 N HN 0.386 nan 8.380 nan 0.000 0.443 100 L N 0.851 121.983 121.223 -0.152 0.000 2.156 100 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 100 L C 0.751 177.588 176.870 -0.055 0.000 1.095 100 L CA 0.223 54.999 54.840 -0.106 0.000 0.770 100 L CB -0.241 41.737 42.059 -0.135 0.000 0.914 100 L HN 0.044 nan 8.230 nan 0.000 0.439 101 L N 0.888 122.082 121.223 -0.049 0.000 2.559 101 L HA 0.021 4.360 4.340 -0.001 0.000 0.274 101 L C 1.375 178.252 176.870 0.011 0.000 1.205 101 L CA 0.741 55.584 54.840 0.005 0.000 0.907 101 L CB -0.253 41.823 42.059 0.029 0.000 1.153 101 L HN 0.421 nan 8.230 nan 0.000 0.490 102 G N 1.565 110.380 108.800 0.026 0.000 2.176 102 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.253 102 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.253 102 G C 0.247 175.154 174.900 0.012 0.000 0.979 102 G CA -0.312 44.801 45.100 0.022 0.000 0.641 102 G HN 0.570 nan 8.290 nan 0.000 0.530 103 E N 0.898 121.101 120.200 0.004 0.000 2.319 103 E HA 0.346 4.695 4.350 -0.001 0.000 0.268 103 E C -0.381 176.218 176.600 -0.001 0.000 1.050 103 E CA -0.607 55.791 56.400 -0.003 0.000 0.878 103 E CB 1.044 30.736 29.700 -0.014 0.000 1.066 103 E HN 0.259 nan 8.360 nan 0.000 0.406 104 D N 3.393 123.787 120.400 -0.009 0.000 2.338 104 D HA 0.040 4.679 4.640 -0.001 0.000 0.255 104 D C -1.507 174.772 176.300 -0.035 0.000 1.237 104 D CA -1.892 52.099 54.000 -0.015 0.000 0.883 104 D CB 0.967 41.754 40.800 -0.021 0.000 1.087 104 D HN 0.040 nan 8.370 nan 0.000 0.485 105 P HA -0.140 nan 4.420 nan 0.000 0.223 105 P C 0.378 177.605 177.300 -0.121 0.000 1.144 105 P CA 0.901 63.965 63.100 -0.060 0.000 0.783 105 P CB 0.327 32.010 31.700 -0.029 0.000 0.771 106 N N -0.263 118.362 118.700 -0.125 0.000 2.409 106 N HA -0.048 4.691 4.740 -0.001 0.000 0.179 106 N C 0.205 175.608 175.510 -0.177 0.000 1.032 106 N CA 0.509 53.454 53.050 -0.175 0.000 0.898 106 N CB -0.291 38.108 38.487 -0.147 0.000 0.971 106 N HN 0.043 nan 8.380 nan 0.000 0.441 107 D N 0.671 121.000 120.400 -0.119 0.000 2.713 107 D HA 0.139 4.778 4.640 -0.001 0.000 0.229 107 D C 1.070 177.317 176.300 -0.087 0.000 1.136 107 D CA -0.028 53.917 54.000 -0.091 0.000 1.010 107 D CB -0.014 40.757 40.800 -0.048 0.000 1.084 107 D HN 0.259 nan 8.370 nan 0.000 0.495 108 I N -0.144 120.331 120.570 -0.158 0.000 2.163 108 I HA -0.249 3.920 4.170 -0.001 0.000 0.243 108 I C 1.951 178.081 176.117 0.022 0.000 1.085 108 I CA 1.092 62.311 61.300 -0.136 0.000 1.347 108 I CB 0.086 37.863 38.000 -0.372 0.000 1.044 108 I HN 0.141 nan 8.210 nan 0.000 0.408 109 D N 0.688 121.098 120.400 0.017 0.000 2.183 109 D HA -0.173 4.466 4.640 -0.001 0.000 0.203 109 D C 2.136 178.495 176.300 0.098 0.000 0.969 109 D CA 0.963 55.006 54.000 0.072 0.000 0.842 109 D CB 0.101 40.912 40.800 0.018 0.000 0.957 109 D HN 0.291 nan 8.370 nan 0.000 0.484 110 K N 0.693 121.127 120.400 0.056 0.000 2.057 110 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 110 K C 2.292 178.943 176.600 0.085 0.000 1.050 110 K CA 0.671 56.997 56.287 0.065 0.000 0.935 110 K CB 0.001 32.518 32.500 0.029 0.000 0.715 110 K HN 0.078 nan 8.250 nan 0.000 0.439 111 I N 0.124 120.731 120.570 0.062 0.000 2.252 111 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 111 I C 2.155 178.316 176.117 0.072 0.000 1.102 111 I CA 1.165 62.490 61.300 0.043 0.000 1.385 111 I CB -0.298 37.702 38.000 0.000 0.000 1.064 111 I HN 0.238 nan 8.210 nan 0.000 0.414 112 Y N 1.614 121.919 120.300 0.007 0.000 2.128 112 Y HA -0.349 4.200 4.550 -0.001 0.000 0.284 112 Y C 2.801 178.710 175.900 0.015 0.000 1.154 112 Y CA 2.364 60.473 58.100 0.015 0.000 1.149 112 Y CB -0.288 38.188 38.460 0.027 0.000 0.976 112 Y HN 0.091 nan 8.280 nan 0.000 0.505 113 T N 0.121 114.840 114.554 0.274 0.000 2.788 113 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 113 T C 1.825 176.659 174.700 0.223 0.000 1.044 113 T CA 1.662 63.881 62.100 0.198 0.000 1.139 113 T CB -0.246 68.743 68.868 0.201 0.000 0.867 113 T HN 0.293 nan 8.240 nan 0.000 0.454 114 K N 0.836 121.353 120.400 0.195 0.000 2.057 114 K HA 0.003 4.322 4.320 -0.001 0.000 0.207 114 K C 2.195 178.870 176.600 0.125 0.000 1.049 114 K CA 1.008 57.406 56.287 0.187 0.000 0.931 114 K CB -0.259 32.295 32.500 0.090 0.000 0.714 114 K HN 0.295 nan 8.250 nan 0.000 0.440 115 L N 0.951 122.188 121.223 0.024 0.000 2.083 115 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 115 L C 2.410 179.272 176.870 -0.014 0.000 1.083 115 L CA 0.892 55.702 54.840 -0.050 0.000 0.752 115 L CB -0.358 41.598 42.059 -0.173 0.000 0.899 115 L HN 0.237 nan 8.230 nan 0.000 0.433 116 L N -1.772 119.442 121.223 -0.015 0.000 2.056 116 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 116 L C 2.403 179.229 176.870 -0.073 0.000 1.078 116 L CA 1.605 56.407 54.840 -0.064 0.000 0.749 116 L CB -0.464 41.523 42.059 -0.120 0.000 0.901 116 L HN 0.324 nan 8.230 nan 0.000 0.433 117 W N -0.489 120.832 121.300 0.036 0.000 2.388 117 W HA -0.147 4.512 4.660 -0.001 0.000 0.294 117 W C 2.619 179.147 176.519 0.015 0.000 1.212 117 W CA 0.764 58.124 57.345 0.025 0.000 1.271 117 W CB -0.173 29.297 29.460 0.017 0.000 1.126 117 W HN 0.088 nan 8.180 nan 0.000 0.535 118 A N -0.267 122.683 122.820 0.217 0.000 2.070 118 A HA 0.031 4.351 4.320 -0.001 0.000 0.220 118 A C 1.829 179.473 177.584 0.099 0.000 1.159 118 A CA 1.594 53.700 52.037 0.113 0.000 0.656 118 A CB -0.901 18.115 19.000 0.027 0.000 0.800 118 A HN 0.244 nan 8.150 nan 0.000 0.453 119 G N -1.902 106.969 108.800 0.119 0.000 4.432 119 G HA2 0.435 4.394 3.960 -0.001 0.000 0.294 119 G HA3 0.435 4.394 3.960 -0.001 0.000 0.294 119 G C 0.877 175.830 174.900 0.089 0.000 1.141 119 G CA 0.732 45.928 45.100 0.160 0.000 0.895 119 G HN 0.525 nan 8.290 nan 0.000 0.548 120 A N 0.313 123.184 122.820 0.085 0.000 1.978 120 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 120 A C 2.482 180.077 177.584 0.018 0.000 1.170 120 A CA 2.192 54.243 52.037 0.023 0.000 0.636 120 A CB -0.307 18.765 19.000 0.121 0.000 0.810 120 A HN 0.488 nan 8.150 nan 0.000 0.448 121 S N -0.569 115.159 115.700 0.047 0.000 2.442 121 S HA -0.083 4.386 4.470 -0.001 0.000 0.236 121 S C 1.430 176.028 174.600 -0.005 0.000 1.007 121 S CA 1.453 59.670 58.200 0.029 0.000 0.965 121 S CB -0.469 62.756 63.200 0.041 0.000 0.773 121 S HN 0.872 nan 8.310 nan 0.000 0.504 122 V N -1.218 118.680 119.914 -0.026 0.000 3.342 122 V HA 0.650 4.769 4.120 -0.001 0.000 0.322 122 V C 0.847 176.889 176.094 -0.087 0.000 1.370 122 V CA -0.082 62.171 62.300 -0.078 0.000 1.170 122 V CB -1.109 30.613 31.823 -0.168 0.000 1.101 122 V HN 0.499 nan 8.190 nan 0.000 0.442 123 G N 1.556 110.318 108.800 -0.062 0.000 2.728 123 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.294 123 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.294 123 G C -0.085 174.781 174.900 -0.058 0.000 1.342 123 G CA -0.076 44.989 45.100 -0.059 0.000 0.866 123 G HN 0.480 nan 8.290 nan 0.000 0.534 124 R N 0.159 120.637 120.500 -0.037 0.000 2.659 124 R HA 0.497 4.836 4.340 -0.001 0.000 0.418 124 R C 0.436 176.756 176.300 0.033 0.000 1.076 124 R CA 0.479 56.575 56.100 -0.007 0.000 1.093 124 R CB 0.644 30.927 30.300 -0.028 0.000 1.400 124 R HN 1.100 nan 8.270 nan 0.000 0.583 125 S N -1.861 113.851 115.700 0.020 0.000 2.643 125 S HA 0.788 5.257 4.470 -0.001 0.000 0.270 125 S C 0.276 174.884 174.600 0.014 0.000 1.166 125 S CA -0.281 57.942 58.200 0.038 0.000 0.815 125 S CB 1.976 65.199 63.200 0.038 0.000 1.139 125 S HN 0.326 nan 8.310 nan 0.000 0.472 126 G N 1.309 110.124 108.800 0.025 0.000 2.562 126 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.250 126 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.250 126 G C 0.673 175.564 174.900 -0.014 0.000 1.269 126 G CA 0.383 45.485 45.100 0.002 0.000 0.919 126 G HN 1.455 nan 8.290 nan 0.000 0.574 127 M N 0.196 119.773 119.600 -0.039 0.000 2.144 127 M HA -0.074 4.405 4.480 -0.001 0.000 0.260 127 M C 2.795 179.048 176.300 -0.079 0.000 1.067 127 M CA 3.295 58.564 55.300 -0.051 0.000 1.095 127 M CB -0.541 32.024 32.600 -0.058 0.000 1.365 127 M HN 1.248 nan 8.290 nan 0.000 0.406 128 A N -0.404 122.324 122.820 -0.153 0.000 1.902 128 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 128 A C 1.998 179.564 177.584 -0.031 0.000 1.181 128 A CA 1.999 53.900 52.037 -0.227 0.000 0.623 128 A CB -1.274 17.548 19.000 -0.296 0.000 0.818 128 A HN 0.605 nan 8.150 nan 0.000 0.443 129 V N -2.875 117.043 119.914 0.006 0.000 2.871 129 V HA -0.159 3.960 4.120 -0.001 0.000 0.256 129 V C 1.891 178.023 176.094 0.063 0.000 1.082 129 V CA 1.802 64.141 62.300 0.065 0.000 1.105 129 V CB -0.996 30.916 31.823 0.149 0.000 0.713 129 V HN 0.585 nan 8.190 nan 0.000 0.473 130 Q N 0.766 120.589 119.800 0.040 0.000 2.369 130 Q HA 0.139 4.478 4.340 -0.001 0.000 0.206 130 Q C 2.285 178.307 176.000 0.036 0.000 0.963 130 Q CA 1.314 57.136 55.803 0.032 0.000 0.894 130 Q CB -0.185 28.550 28.738 -0.004 0.000 0.965 130 Q HN 0.789 nan 8.270 nan 0.000 0.475 131 A N 0.215 123.064 122.820 0.047 0.000 2.072 131 A HA 0.009 4.328 4.320 -0.001 0.000 0.216 131 A C 1.798 179.387 177.584 0.009 0.000 1.156 131 A CA 0.468 52.544 52.037 0.065 0.000 0.701 131 A CB -0.056 19.046 19.000 0.170 0.000 0.816 131 A HN 0.249 nan 8.150 nan 0.000 0.458 132 I N -0.855 119.696 120.570 -0.031 0.000 2.852 132 I HA -0.106 4.063 4.170 -0.001 0.000 0.264 132 I C 2.371 178.444 176.117 -0.072 0.000 1.179 132 I CA 0.584 61.794 61.300 -0.149 0.000 1.480 132 I CB -0.123 37.643 38.000 -0.389 0.000 1.111 132 I HN 0.170 nan 8.210 nan 0.000 0.441 133 S N 2.023 117.735 115.700 0.020 0.000 2.368 133 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 133 S C -0.333 174.294 174.600 0.045 0.000 1.044 133 S CA 1.969 60.210 58.200 0.069 0.000 1.062 133 S CB -1.536 61.702 63.200 0.063 0.000 0.931 133 S HN 0.374 nan 8.310 nan 0.000 0.440 134 P HA -0.076 nan 4.420 nan 0.000 0.216 134 P C 1.364 178.700 177.300 0.060 0.000 1.150 134 P CA 1.140 64.279 63.100 0.064 0.000 0.837 134 P CB -0.200 31.565 31.700 0.109 0.000 0.786 135 I N 0.263 120.845 120.570 0.021 0.000 2.163 135 I HA -0.212 3.957 4.170 -0.001 0.000 0.240 135 I C 2.474 178.617 176.117 0.043 0.000 1.081 135 I CA 1.882 63.182 61.300 0.001 0.000 1.353 135 I CB -0.949 37.008 38.000 -0.072 0.000 1.054 135 I HN -0.043 nan 8.210 nan 0.000 0.407 136 D N 1.393 121.835 120.400 0.071 0.000 2.104 136 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 136 D C 2.158 178.630 176.300 0.287 0.000 0.994 136 D CA 1.564 55.689 54.000 0.209 0.000 0.830 136 D CB -0.032 40.975 40.800 0.344 0.000 0.959 136 D HN 0.282 nan 8.370 nan 0.000 0.452 137 I N 0.308 120.994 120.570 0.194 0.000 2.286 137 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 137 I C 2.459 178.676 176.117 0.166 0.000 1.115 137 I CA 0.965 62.361 61.300 0.159 0.000 1.392 137 I CB -0.351 37.647 38.000 -0.003 0.000 1.065 137 I HN 0.091 nan 8.210 nan 0.000 0.418 138 A N 0.944 123.842 122.820 0.129 0.000 1.933 138 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 138 A C 2.279 179.926 177.584 0.106 0.000 1.175 138 A CA 1.284 53.396 52.037 0.124 0.000 0.628 138 A CB -0.708 18.357 19.000 0.108 0.000 0.814 138 A HN 0.386 nan 8.150 nan 0.000 0.444 139 L N -2.909 118.359 121.223 0.074 0.000 2.093 139 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 139 L C 2.530 179.367 176.870 -0.056 0.000 1.085 139 L CA 1.044 55.872 54.840 -0.020 0.000 0.755 139 L CB -0.468 41.534 42.059 -0.096 0.000 0.904 139 L HN 0.583 nan 8.230 nan 0.000 0.435 140 W N 0.688 121.989 121.300 0.000 0.000 2.388 140 W HA -0.190 4.470 4.660 -0.001 0.000 0.294 140 W C 2.385 178.881 176.519 -0.038 0.000 1.212 140 W CA 1.329 58.660 57.345 -0.023 0.000 1.271 140 W CB -0.223 29.221 29.460 -0.027 0.000 1.126 140 W HN 0.225 nan 8.180 nan 0.000 0.535 141 D N -0.005 120.517 120.400 0.204 0.000 2.104 141 D HA -0.272 4.367 4.640 -0.001 0.000 0.194 141 D C 2.157 178.511 176.300 0.090 0.000 0.994 141 D CA 1.920 55.991 54.000 0.118 0.000 0.830 141 D CB -0.412 40.461 40.800 0.122 0.000 0.959 141 D HN 0.045 nan 8.370 nan 0.000 0.452 142 M N -0.188 119.458 119.600 0.077 0.000 2.117 142 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 142 M C 2.126 178.395 176.300 -0.052 0.000 1.065 142 M CA 1.466 56.796 55.300 0.050 0.000 1.114 142 M CB -0.083 32.549 32.600 0.052 0.000 1.361 142 M HN -0.057 nan 8.290 nan 0.000 0.408 143 K N 0.066 120.414 120.400 -0.087 0.000 2.057 143 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 143 K C 1.809 178.348 176.600 -0.103 0.000 1.050 143 K CA 1.399 57.593 56.287 -0.156 0.000 0.935 143 K CB -0.170 32.207 32.500 -0.205 0.000 0.715 143 K HN 0.423 nan 8.250 nan 0.000 0.439 144 A N 1.464 124.276 122.820 -0.013 0.000 1.902 144 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 144 A C 1.910 179.459 177.584 -0.059 0.000 1.181 144 A CA 1.740 53.767 52.037 -0.017 0.000 0.623 144 A CB -0.383 18.621 19.000 0.007 0.000 0.818 144 A HN 0.310 nan 8.150 nan 0.000 0.443 145 K N -0.878 119.520 120.400 -0.003 0.000 2.097 145 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 145 K C 2.320 178.926 176.600 0.010 0.000 1.049 145 K CA 1.369 57.693 56.287 0.062 0.000 0.933 145 K CB -0.157 32.449 32.500 0.175 0.000 0.717 145 K HN 0.465 nan 8.250 nan 0.000 0.442 146 R N 0.586 120.986 120.500 -0.166 0.000 2.120 146 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 146 R C 1.761 177.937 176.300 -0.206 0.000 1.123 146 R CA 1.344 57.186 56.100 -0.431 0.000 0.975 146 R CB -0.053 29.792 30.300 -0.758 0.000 0.866 146 R HN 0.158 nan 8.270 nan 0.000 0.446 147 A N -0.283 122.437 122.820 -0.167 0.000 2.251 147 A HA 0.211 4.531 4.320 -0.001 0.000 0.209 147 A C 1.162 178.643 177.584 -0.172 0.000 1.187 147 A CA 0.622 52.579 52.037 -0.133 0.000 0.823 147 A CB -0.046 18.890 19.000 -0.107 0.000 0.846 147 A HN 0.510 nan 8.150 nan 0.000 0.486 148 G N -0.765 107.873 108.800 -0.270 0.000 2.246 148 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.273 148 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.273 148 G C -0.186 174.234 174.900 -0.801 0.000 1.055 148 G CA 0.665 45.388 45.100 -0.628 0.000 0.851 148 G HN 0.537 nan 8.290 nan 0.000 0.500 149 L N -1.115 119.808 121.223 -0.501 0.000 2.371 149 L HA 0.554 4.893 4.340 -0.001 0.000 0.262 149 L C -2.384 174.453 176.870 -0.055 0.000 1.006 149 L CA -2.711 52.002 54.840 -0.211 0.000 0.818 149 L CB 2.553 44.552 42.059 -0.099 0.000 1.354 149 L HN -0.165 nan 8.230 nan 0.000 0.415 150 P HA 0.057 nan 4.420 nan 0.000 0.272 150 P C 0.409 177.689 177.300 -0.034 0.000 1.223 150 P CA -0.426 62.719 63.100 0.074 0.000 0.784 150 P CB 0.766 32.568 31.700 0.170 0.000 0.923 151 L N 4.097 125.159 121.223 -0.268 0.000 2.013 151 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 151 L C 2.093 178.925 176.870 -0.064 0.000 1.073 151 L CA 2.527 57.208 54.840 -0.265 0.000 0.753 151 L CB -1.647 40.075 42.059 -0.561 0.000 0.890 151 L HN 0.430 nan 8.230 nan 0.000 0.432 152 A N -0.903 122.005 122.820 0.148 0.000 1.948 152 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 152 A C 2.247 179.879 177.584 0.080 0.000 1.177 152 A CA 1.935 54.083 52.037 0.185 0.000 0.636 152 A CB -0.529 18.629 19.000 0.264 0.000 0.815 152 A HN 0.456 nan 8.150 nan 0.000 0.449 153 K N -0.924 119.517 120.400 0.068 0.000 2.167 153 K HA 0.008 4.328 4.320 -0.001 0.000 0.203 153 K C 1.853 178.463 176.600 0.017 0.000 1.052 153 K CA 0.947 57.253 56.287 0.031 0.000 0.956 153 K CB -0.609 31.909 32.500 0.030 0.000 0.735 153 K HN 0.485 nan 8.250 nan 0.000 0.451 154 L N 1.184 122.421 121.223 0.023 0.000 2.056 154 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 154 L C 1.945 178.853 176.870 0.065 0.000 1.078 154 L CA 1.450 56.317 54.840 0.044 0.000 0.749 154 L CB -0.394 41.712 42.059 0.078 0.000 0.901 154 L HN 0.023 nan 8.230 nan 0.000 0.433 155 L N -0.180 121.069 121.223 0.043 0.000 2.156 155 L HA 0.207 4.546 4.340 -0.001 0.000 0.208 155 L C 0.885 177.763 176.870 0.012 0.000 1.095 155 L CA 0.483 55.337 54.840 0.022 0.000 0.770 155 L CB -0.901 41.138 42.059 -0.032 0.000 0.914 155 L HN 0.503 nan 8.230 nan 0.000 0.439 156 G N 0.154 108.952 108.800 -0.003 0.000 3.444 156 G HA2 0.160 4.119 3.960 -0.001 0.000 0.685 156 G HA3 0.160 4.119 3.960 -0.001 0.000 0.685 156 G C -0.653 174.201 174.900 -0.077 0.000 1.145 156 G CA -0.554 44.516 45.100 -0.051 0.000 0.973 156 G HN 0.380 nan 8.290 nan 0.000 0.525 157 A N 2.863 125.631 122.820 -0.087 0.000 2.306 157 A HA 0.877 5.197 4.320 -0.001 0.000 0.330 157 A C 0.688 178.164 177.584 -0.179 0.000 1.146 157 A CA -0.450 51.549 52.037 -0.063 0.000 0.827 157 A CB 0.911 19.911 19.000 0.000 0.000 1.178 157 A HN 0.901 nan 8.150 nan 0.000 0.490 158 H N 0.410 119.481 119.070 0.003 0.000 2.885 158 H HA 0.152 4.707 4.556 -0.001 0.000 0.260 158 H C 0.157 175.471 175.328 -0.022 0.000 0.985 158 H CA 0.788 56.830 56.048 -0.011 0.000 1.210 158 H CB 0.568 30.320 29.762 -0.016 0.000 1.466 158 H HN 0.758 nan 8.280 nan 0.000 0.493 159 R N -0.081 120.461 120.500 0.070 0.000 2.680 159 R HA 0.230 4.569 4.340 -0.001 0.000 0.269 159 R C -1.131 175.145 176.300 -0.041 0.000 1.026 159 R CA -0.634 55.462 56.100 -0.006 0.000 0.889 159 R CB 1.197 31.470 30.300 -0.044 0.000 1.241 159 R HN -0.248 nan 8.270 nan 0.000 0.463 160 D N 0.611 120.965 120.400 -0.076 0.000 2.339 160 D HA 0.058 4.697 4.640 -0.001 0.000 0.217 160 D C -0.089 176.089 176.300 -0.204 0.000 1.050 160 D CA 0.700 54.668 54.000 -0.053 0.000 0.856 160 D CB 0.639 41.478 40.800 0.066 0.000 0.922 160 D HN 0.594 nan 8.370 nan 0.000 0.518 161 S N -0.494 114.965 115.700 -0.402 0.000 2.588 161 S HA 0.574 5.043 4.470 -0.001 0.000 0.269 161 S C -0.853 173.480 174.600 -0.445 0.000 1.157 161 S CA -0.938 56.874 58.200 -0.646 0.000 0.824 161 S CB 2.299 64.531 63.200 -1.614 0.000 1.126 161 S HN -0.030 nan 8.310 nan 0.000 0.464 162 V N -0.959 118.727 119.914 -0.380 0.000 2.709 162 V HA 0.620 4.739 4.120 -0.001 0.000 0.308 162 V C -0.558 175.375 176.094 -0.269 0.000 1.062 162 V CA -0.950 61.191 62.300 -0.264 0.000 0.901 162 V CB 1.278 33.020 31.823 -0.134 0.000 1.003 162 V HN 1.034 nan 8.190 nan 0.000 0.425 163 Q N 2.063 121.642 119.800 -0.369 0.000 2.310 163 Q HA 0.236 4.575 4.340 -0.001 0.000 0.315 163 Q C -0.226 175.679 176.000 -0.158 0.000 1.081 163 Q CA 0.571 56.082 55.803 -0.487 0.000 0.981 163 Q CB 0.832 28.826 28.738 -1.240 0.000 1.184 163 Q HN 0.906 nan 8.270 nan 0.000 0.389 164 C N 4.145 123.484 119.300 0.064 0.000 2.547 164 C HA 0.719 5.178 4.460 -0.001 0.000 0.313 164 C C -1.398 173.824 174.990 0.387 0.000 1.191 164 C CA -0.648 58.509 59.018 0.232 0.000 1.474 164 C CB 0.291 28.076 27.740 0.076 0.000 2.081 164 C HN 0.835 nan 8.230 nan 0.000 0.476 165 Y N 4.393 124.875 120.300 0.303 0.000 2.536 165 Y HA 0.593 5.142 4.550 -0.001 0.000 0.347 165 Y C -0.501 175.421 175.900 0.037 0.000 1.000 165 Y CA -1.112 57.048 58.100 0.100 0.000 1.051 165 Y CB 0.791 39.146 38.460 -0.175 0.000 1.259 165 Y HN 0.724 nan 8.280 nan 0.000 0.468 166 N N 1.151 119.896 118.700 0.075 0.000 2.473 166 N HA 0.295 5.034 4.740 -0.001 0.000 0.291 166 N C -0.583 174.880 175.510 -0.079 0.000 1.083 166 N CA -0.103 52.928 53.050 -0.032 0.000 0.951 166 N CB 2.039 40.537 38.487 0.019 0.000 1.164 166 N HN 0.975 nan 8.380 nan 0.000 0.480 167 T N 0.211 114.541 114.554 -0.374 0.000 2.987 167 T HA -0.040 4.309 4.350 -0.001 0.000 0.248 167 T C 1.769 176.122 174.700 -0.580 0.000 0.997 167 T CA 0.503 62.301 62.100 -0.504 0.000 1.013 167 T CB -0.166 68.314 68.868 -0.646 0.000 1.077 167 T HN 0.709 nan 8.240 nan 0.000 0.483 168 S N 1.463 116.821 115.700 -0.569 0.000 2.469 168 S HA 0.009 4.478 4.470 -0.001 0.000 0.238 168 S C 2.035 176.756 174.600 0.202 0.000 0.998 168 S CA 1.096 59.291 58.200 -0.009 0.000 0.957 168 S CB -0.628 62.560 63.200 -0.020 0.000 0.764 168 S HN 0.482 nan 8.310 nan 0.000 0.514 169 G N 0.074 108.887 108.800 0.022 0.000 3.088 169 G HA2 0.452 4.411 3.960 -0.001 0.000 0.217 169 G HA3 0.452 4.411 3.960 -0.001 0.000 0.217 169 G C 0.734 175.618 174.900 -0.025 0.000 1.159 169 G CA 0.103 45.230 45.100 0.046 0.000 0.760 169 G HN 0.630 nan 8.290 nan 0.000 0.550 170 G N 0.051 108.773 108.800 -0.129 0.000 3.993 170 G HA2 0.418 4.377 3.960 -0.001 0.000 0.294 170 G HA3 0.418 4.377 3.960 -0.001 0.000 0.294 170 G C -0.280 174.485 174.900 -0.225 0.000 1.043 170 G CA -0.555 44.435 45.100 -0.184 0.000 0.839 170 G HN 0.119 nan 8.290 nan 0.000 0.516 171 F N 0.069 119.985 119.950 -0.055 0.000 2.444 171 F HA 0.298 4.824 4.527 -0.001 0.000 0.331 171 F C 1.714 177.448 175.800 -0.109 0.000 1.167 171 F CA -0.402 57.588 58.000 -0.016 0.000 1.262 171 F CB 1.149 40.244 39.000 0.159 0.000 1.196 171 F HN -0.128 nan 8.300 nan 0.000 0.583 172 L N 1.023 122.390 121.223 0.239 0.000 2.456 172 L HA -0.185 4.154 4.340 -0.001 0.000 0.224 172 L C 1.818 178.754 176.870 0.111 0.000 1.148 172 L CA 0.811 55.726 54.840 0.125 0.000 0.825 172 L CB -0.740 41.403 42.059 0.140 0.000 0.937 172 L HN 0.741 nan 8.230 nan 0.000 0.450 173 H N -3.699 115.457 119.070 0.144 0.000 2.551 173 H HA 0.109 4.664 4.556 -0.001 0.000 0.266 173 H C 0.481 175.860 175.328 0.085 0.000 0.964 173 H CA -0.015 56.087 56.048 0.090 0.000 1.180 173 H CB -0.534 29.268 29.762 0.067 0.000 1.408 173 H HN -0.044 nan 8.280 nan 0.000 0.563 174 T N 3.557 117.898 114.554 -0.355 0.000 2.749 174 T HA 0.226 4.575 4.350 -0.001 0.000 0.295 174 T C -2.405 172.251 174.700 -0.073 0.000 0.936 174 T CA -1.378 60.594 62.100 -0.214 0.000 1.060 174 T CB 1.333 70.057 68.868 -0.241 0.000 0.904 174 T HN 0.191 nan 8.240 nan 0.000 0.500 175 P HA 0.084 nan 4.420 nan 0.000 0.269 175 P C 1.012 178.300 177.300 -0.021 0.000 1.209 175 P CA -0.555 62.539 63.100 -0.010 0.000 0.776 175 P CB 0.502 32.205 31.700 0.004 0.000 0.876 176 L N 3.278 124.489 121.223 -0.020 0.000 2.021 176 L HA -0.253 4.086 4.340 -0.001 0.000 0.215 176 L C 1.893 178.748 176.870 -0.026 0.000 1.074 176 L CA 2.057 56.881 54.840 -0.028 0.000 0.760 176 L CB -1.208 40.836 42.059 -0.024 0.000 0.889 176 L HN 0.500 nan 8.230 nan 0.000 0.433 177 D N -1.173 119.217 120.400 -0.017 0.000 2.126 177 D HA -0.326 4.313 4.640 -0.001 0.000 0.190 177 D C 2.008 178.299 176.300 -0.015 0.000 1.001 177 D CA 2.002 55.994 54.000 -0.014 0.000 0.841 177 D CB 0.041 40.837 40.800 -0.005 0.000 0.949 177 D HN 0.544 nan 8.370 nan 0.000 0.446 178 Q N 0.281 120.074 119.800 -0.011 0.000 2.119 178 Q HA -0.064 4.276 4.340 -0.001 0.000 0.201 178 Q C 2.238 178.227 176.000 -0.017 0.000 0.972 178 Q CA 0.995 56.794 55.803 -0.007 0.000 0.847 178 Q CB -0.285 28.455 28.738 0.002 0.000 0.903 178 Q HN 0.210 nan 8.270 nan 0.000 0.433 179 V N 0.385 120.279 119.914 -0.032 0.000 2.343 179 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 179 V C 2.219 178.284 176.094 -0.049 0.000 1.051 179 V CA 1.665 63.938 62.300 -0.046 0.000 1.036 179 V CB -0.545 31.241 31.823 -0.062 0.000 0.654 179 V HN 0.385 nan 8.190 nan 0.000 0.451 180 L N -0.701 120.494 121.223 -0.047 0.000 2.093 180 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 180 L C 2.563 179.405 176.870 -0.047 0.000 1.085 180 L CA 1.586 56.395 54.840 -0.053 0.000 0.755 180 L CB -0.588 41.444 42.059 -0.045 0.000 0.904 180 L HN 0.283 nan 8.230 nan 0.000 0.435 181 K N -0.121 120.260 120.400 -0.032 0.000 2.057 181 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 181 K C 1.935 178.521 176.600 -0.023 0.000 1.050 181 K CA 1.213 57.486 56.287 -0.023 0.000 0.935 181 K CB -0.121 32.374 32.500 -0.008 0.000 0.715 181 K HN 0.256 nan 8.250 nan 0.000 0.439 182 N N 0.692 119.381 118.700 -0.018 0.000 2.120 182 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 182 N C 1.816 177.306 175.510 -0.032 0.000 1.024 182 N CA 0.940 53.984 53.050 -0.010 0.000 0.852 182 N CB -0.441 38.046 38.487 -0.000 0.000 1.003 182 N HN -0.058 nan 8.380 nan 0.000 0.424 183 V N 0.698 120.577 119.914 -0.058 0.000 2.392 183 V HA -0.169 3.950 4.120 -0.001 0.000 0.249 183 V C 2.380 178.404 176.094 -0.117 0.000 1.059 183 V CA 1.154 63.397 62.300 -0.094 0.000 1.051 183 V CB -0.443 31.309 31.823 -0.119 0.000 0.658 183 V HN 0.079 nan 8.190 nan 0.000 0.455 184 V N -0.294 119.564 119.914 -0.093 0.000 2.307 184 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 184 V C 2.168 178.225 176.094 -0.062 0.000 1.045 184 V CA 2.031 64.277 62.300 -0.090 0.000 1.024 184 V CB -0.405 31.379 31.823 -0.065 0.000 0.651 184 V HN 0.431 nan 8.190 nan 0.000 0.449 185 I N 0.012 120.561 120.570 -0.036 0.000 2.163 185 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 185 I C 2.594 178.701 176.117 -0.017 0.000 1.085 185 I CA 1.823 63.115 61.300 -0.014 0.000 1.347 185 I CB -0.504 37.500 38.000 0.007 0.000 1.044 185 I HN 0.265 nan 8.210 nan 0.000 0.408 186 S N 0.113 115.799 115.700 -0.024 0.000 2.356 186 S HA -0.205 4.264 4.470 -0.001 0.000 0.223 186 S C 2.080 176.671 174.600 -0.014 0.000 1.032 186 S CA 1.268 59.455 58.200 -0.021 0.000 1.005 186 S CB -0.350 62.843 63.200 -0.012 0.000 0.867 186 S HN 0.342 nan 8.310 nan 0.000 0.449 187 R N 1.110 121.573 120.500 -0.061 0.000 2.081 187 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 187 R C 1.874 178.161 176.300 -0.022 0.000 1.131 187 R CA 1.274 57.326 56.100 -0.080 0.000 0.960 187 R CB -0.101 30.034 30.300 -0.275 0.000 0.856 187 R HN 0.235 nan 8.270 nan 0.000 0.436 188 E N 0.213 120.394 120.200 -0.032 0.000 2.268 188 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 188 E C 0.900 177.505 176.600 0.008 0.000 0.995 188 E CA 0.654 57.048 56.400 -0.010 0.000 0.836 188 E CB -0.157 29.534 29.700 -0.015 0.000 0.763 188 E HN 0.369 nan 8.360 nan 0.000 0.491 189 N N -0.071 118.634 118.700 0.007 0.000 2.322 189 N HA 0.019 4.758 4.740 -0.001 0.000 0.194 189 N C 0.658 176.182 175.510 0.024 0.000 1.126 189 N CA 0.732 53.788 53.050 0.011 0.000 0.845 189 N CB 1.022 39.507 38.487 -0.004 0.000 0.976 189 N HN 0.217 nan 8.380 nan 0.000 0.475 190 G N 1.391 110.221 108.800 0.050 0.000 2.132 190 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.228 190 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.228 190 G C 0.105 175.070 174.900 0.108 0.000 1.000 190 G CA -0.263 44.889 45.100 0.086 0.000 0.693 190 G HN 0.300 nan 8.290 nan 0.000 0.515 191 I N 1.059 121.698 120.570 0.114 0.000 2.836 191 I HA 0.540 4.709 4.170 -0.001 0.000 0.285 191 I C 1.586 177.861 176.117 0.263 0.000 1.174 191 I CA 0.955 62.341 61.300 0.143 0.000 1.405 191 I CB 1.251 39.329 38.000 0.129 0.000 1.385 191 I HN 0.150 nan 8.210 nan 0.000 0.594 192 G N 4.287 113.210 108.800 0.204 0.000 2.986 192 G HA2 0.534 4.494 3.960 -0.001 0.000 0.213 192 G HA3 0.534 4.494 3.960 -0.001 0.000 0.213 192 G C 0.328 175.230 174.900 0.003 0.000 1.156 192 G CA 0.505 45.678 45.100 0.122 0.000 0.763 192 G HN 1.031 nan 8.290 nan 0.000 0.547 193 G N -0.597 108.290 108.800 0.145 0.000 2.523 193 G HA2 0.460 4.419 3.960 -0.001 0.000 0.291 193 G HA3 0.460 4.419 3.960 -0.001 0.000 0.291 193 G C -2.023 172.981 174.900 0.173 0.000 1.450 193 G CA -0.655 44.437 45.100 -0.014 0.000 0.790 193 G HN 0.003 nan 8.290 nan 0.000 0.496 194 I N 0.382 120.970 120.570 0.030 0.000 2.533 194 I HA 0.498 4.667 4.170 -0.001 0.000 0.290 194 I C -0.428 175.555 176.117 -0.224 0.000 1.056 194 I CA -0.821 60.474 61.300 -0.009 0.000 1.057 194 I CB 2.026 40.044 38.000 0.030 0.000 1.240 194 I HN 0.572 nan 8.210 nan 0.000 0.423 195 K N 5.420 125.704 120.400 -0.195 0.000 2.292 195 K HA 0.636 4.955 4.320 -0.001 0.000 0.257 195 K C -1.655 174.787 176.600 -0.262 0.000 0.940 195 K CA -0.610 55.482 56.287 -0.326 0.000 0.811 195 K CB 2.183 34.498 32.500 -0.309 0.000 1.120 195 K HN 0.443 nan 8.250 nan 0.000 0.428 196 L N 3.543 124.608 121.223 -0.263 0.000 2.322 196 L HA 0.581 4.920 4.340 -0.001 0.000 0.281 196 L C -0.871 175.871 176.870 -0.214 0.000 1.014 196 L CA -0.171 54.532 54.840 -0.228 0.000 0.815 196 L CB 1.602 43.545 42.059 -0.194 0.000 1.247 196 L HN 0.776 nan 8.230 nan 0.000 0.421 197 A N 5.198 127.883 122.820 -0.225 0.000 2.409 197 A HA 0.606 4.925 4.320 -0.001 0.000 0.267 197 A C -0.217 177.304 177.584 -0.105 0.000 1.127 197 A CA 0.180 52.116 52.037 -0.169 0.000 0.795 197 A CB 0.047 18.966 19.000 -0.134 0.000 1.061 197 A HN 1.002 nan 8.150 nan 0.000 0.502 198 V N -0.320 119.519 119.914 -0.126 0.000 3.105 198 V HA 0.976 5.095 4.120 -0.001 0.000 0.311 198 V C 0.830 176.802 176.094 -0.204 0.000 1.282 198 V CA -0.275 61.972 62.300 -0.089 0.000 1.065 198 V CB 0.786 32.604 31.823 -0.008 0.000 1.136 198 V HN 2.382 nan 8.190 nan 0.000 0.469 199 G N 0.168 108.880 108.800 -0.146 0.000 2.163 199 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.213 199 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.213 199 G C 0.096 174.987 174.900 -0.014 0.000 0.991 199 G CA 0.303 45.206 45.100 -0.328 0.000 0.653 199 G HN 1.455 nan 8.290 nan 0.000 0.518 200 Q N 0.034 119.879 119.800 0.075 0.000 2.368 200 Q HA 0.599 4.938 4.340 -0.001 0.000 0.237 200 Q C -1.421 174.658 176.000 0.132 0.000 0.987 200 Q CA -1.034 54.820 55.803 0.085 0.000 0.896 200 Q CB 1.163 29.945 28.738 0.074 0.000 1.241 200 Q HN 0.107 nan 8.270 nan 0.000 0.485 201 P HA -0.208 nan 4.420 nan 0.000 0.216 201 P C 0.050 177.408 177.300 0.096 0.000 1.154 201 P CA 1.436 64.597 63.100 0.101 0.000 0.865 201 P CB 0.049 31.790 31.700 0.069 0.000 0.789 202 N N -0.243 118.506 118.700 0.082 0.000 2.549 202 N HA -0.020 4.719 4.740 -0.001 0.000 0.267 202 N C 0.727 176.288 175.510 0.085 0.000 1.182 202 N CA 0.035 53.126 53.050 0.068 0.000 1.019 202 N CB -0.541 37.978 38.487 0.052 0.000 1.380 202 N HN 0.021 nan 8.380 nan 0.000 0.505 203 C N 2.071 121.423 119.300 0.086 0.000 2.413 203 C HA -0.138 4.321 4.460 -0.001 0.000 0.276 203 C C 2.602 177.631 174.990 0.066 0.000 1.248 203 C CA 1.125 60.199 59.018 0.092 0.000 1.742 203 C CB -1.264 26.494 27.740 0.029 0.000 2.017 203 C HN 0.827 nan 8.230 nan 0.000 0.481 204 A N 0.404 123.250 122.820 0.043 0.000 1.978 204 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 204 A C 2.017 179.625 177.584 0.040 0.000 1.170 204 A CA 2.238 54.297 52.037 0.036 0.000 0.636 204 A CB -0.521 18.494 19.000 0.026 0.000 0.810 204 A HN 0.598 nan 8.150 nan 0.000 0.448 205 E N 0.421 120.647 120.200 0.043 0.000 2.152 205 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 205 E C 1.272 177.892 176.600 0.033 0.000 0.983 205 E CA 1.397 57.818 56.400 0.035 0.000 0.818 205 E CB -0.236 29.485 29.700 0.036 0.000 0.758 205 E HN 0.522 nan 8.360 nan 0.000 0.467 206 D N -0.109 120.325 120.400 0.056 0.000 2.144 206 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 206 D C 1.757 178.070 176.300 0.023 0.000 0.978 206 D CA 0.646 54.678 54.000 0.054 0.000 0.833 206 D CB -0.038 40.840 40.800 0.130 0.000 0.961 206 D HN 0.229 nan 8.370 nan 0.000 0.470 207 I N 0.883 121.481 120.570 0.047 0.000 2.286 207 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 207 I C 2.417 178.543 176.117 0.015 0.000 1.115 207 I CA 0.792 62.122 61.300 0.051 0.000 1.392 207 I CB -0.734 37.324 38.000 0.096 0.000 1.065 207 I HN 0.048 nan 8.210 nan 0.000 0.418 208 R N 1.186 121.695 120.500 0.014 0.000 2.066 208 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 208 R C 2.468 178.746 176.300 -0.035 0.000 1.131 208 R CA 1.359 57.461 56.100 0.004 0.000 0.955 208 R CB -0.068 30.238 30.300 0.009 0.000 0.851 208 R HN 0.236 nan 8.270 nan 0.000 0.432 209 R N 0.259 120.731 120.500 -0.046 0.000 2.073 209 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 209 R C 2.368 178.586 176.300 -0.137 0.000 1.134 209 R CA 1.440 57.496 56.100 -0.073 0.000 0.952 209 R CB -0.533 29.731 30.300 -0.059 0.000 0.850 209 R HN 0.191 nan 8.270 nan 0.000 0.433 210 L N 1.044 122.149 121.223 -0.196 0.000 2.046 210 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 210 L C 2.347 178.912 176.870 -0.509 0.000 1.077 210 L CA 2.383 56.995 54.840 -0.381 0.000 0.747 210 L CB -0.944 40.820 42.059 -0.492 0.000 0.896 210 L HN 0.348 nan 8.230 nan 0.000 0.432 211 T N -2.867 111.462 114.554 -0.375 0.000 2.746 211 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 211 T C 1.929 176.582 174.700 -0.079 0.000 1.039 211 T CA 1.195 63.202 62.100 -0.155 0.000 1.142 211 T CB -1.012 67.914 68.868 0.096 0.000 0.866 211 T HN 0.368 nan 8.240 nan 0.000 0.444 212 A N 1.192 123.964 122.820 -0.080 0.000 1.877 212 A HA 0.042 4.361 4.320 -0.001 0.000 0.216 212 A C 2.676 180.215 177.584 -0.075 0.000 1.186 212 A CA 1.744 53.748 52.037 -0.055 0.000 0.620 212 A CB -1.175 17.795 19.000 -0.050 0.000 0.822 212 A HN 0.421 nan 8.150 nan 0.000 0.443 213 V N 0.221 120.065 119.914 -0.116 0.000 2.343 213 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 213 V C 2.698 178.731 176.094 -0.101 0.000 1.051 213 V CA 2.361 64.591 62.300 -0.118 0.000 1.036 213 V CB -0.832 30.903 31.823 -0.147 0.000 0.654 213 V HN 0.681 nan 8.190 nan 0.000 0.451 214 R N 0.779 121.207 120.500 -0.120 0.000 2.081 214 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 214 R C 2.220 178.525 176.300 0.008 0.000 1.131 214 R CA 1.851 57.926 56.100 -0.041 0.000 0.960 214 R CB -0.803 29.502 30.300 0.008 0.000 0.856 214 R HN 0.488 nan 8.270 nan 0.000 0.436 215 E N 0.243 120.447 120.200 0.006 0.000 2.077 215 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 215 E C 1.654 178.248 176.600 -0.011 0.000 0.989 215 E CA 1.589 57.998 56.400 0.015 0.000 0.800 215 E CB -0.246 29.463 29.700 0.016 0.000 0.746 215 E HN 0.414 nan 8.360 nan 0.000 0.452 216 A N 0.531 123.329 122.820 -0.036 0.000 2.015 216 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 216 A C 2.356 179.891 177.584 -0.081 0.000 1.163 216 A CA 0.874 52.877 52.037 -0.057 0.000 0.646 216 A CB -0.359 18.598 19.000 -0.071 0.000 0.806 216 A HN 0.279 nan 8.150 nan 0.000 0.448 217 L N -1.784 119.392 121.223 -0.078 0.000 2.354 217 L HA 0.306 4.645 4.340 -0.001 0.000 0.212 217 L C 1.275 178.133 176.870 -0.019 0.000 1.091 217 L CA 0.516 55.292 54.840 -0.107 0.000 0.828 217 L CB -0.372 41.644 42.059 -0.072 0.000 0.973 217 L HN 0.615 nan 8.230 nan 0.000 0.461 218 G N 0.061 108.872 108.800 0.019 0.000 2.663 218 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.686 218 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.686 218 G C -0.460 174.488 174.900 0.081 0.000 1.288 218 G CA -0.228 44.901 45.100 0.047 0.000 0.836 218 G HN 0.096 nan 8.290 nan 0.000 0.584 219 D N 0.229 120.674 120.400 0.075 0.000 2.219 219 D HA 0.032 4.671 4.640 -0.001 0.000 0.205 219 D C 2.290 178.642 176.300 0.085 0.000 0.970 219 D CA 1.670 55.716 54.000 0.078 0.000 0.851 219 D CB 0.189 41.023 40.800 0.057 0.000 0.943 219 D HN 0.486 nan 8.370 nan 0.000 0.488 220 E N -0.024 120.236 120.200 0.100 0.000 2.122 220 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 220 E C 0.533 177.198 176.600 0.109 0.000 0.977 220 E CA -0.102 56.355 56.400 0.096 0.000 0.820 220 E CB -0.521 29.236 29.700 0.096 0.000 0.770 220 E HN 0.261 nan 8.360 nan 0.000 0.462 221 F N 3.252 123.208 119.950 0.011 0.000 2.602 221 F HA 0.040 4.566 4.527 -0.002 0.000 0.385 221 F C -1.842 173.942 175.800 -0.026 0.000 1.063 221 F CA -1.929 56.074 58.000 0.004 0.000 1.233 221 F CB 0.345 39.339 39.000 -0.010 0.000 1.067 221 F HN -0.210 nan 8.300 nan 0.000 0.564 222 P HA 0.087 nan 4.420 nan 0.000 0.262 222 P C -1.226 175.885 177.300 -0.316 0.000 1.199 222 P CA 0.231 63.123 63.100 -0.346 0.000 0.763 222 P CB 0.597 32.103 31.700 -0.323 0.000 0.790 223 L N 5.402 126.430 121.223 -0.325 0.000 2.422 223 L HA 0.699 5.038 4.340 -0.001 0.000 0.264 223 L C -0.986 175.557 176.870 -0.545 0.000 0.984 223 L CA -0.597 54.039 54.840 -0.339 0.000 0.819 223 L CB 1.673 43.633 42.059 -0.164 0.000 1.330 223 L HN 0.255 nan 8.230 nan 0.000 0.410 224 M N 4.605 123.798 119.600 -0.678 0.000 2.618 224 M HA 0.814 5.293 4.480 -0.001 0.000 0.281 224 M C -1.116 174.872 176.300 -0.519 0.000 1.267 224 M CA -0.854 53.946 55.300 -0.833 0.000 0.845 224 M CB 1.396 32.922 32.600 -1.790 0.000 1.732 224 M HN 0.473 nan 8.290 nan 0.000 0.461 225 V N -1.600 118.112 119.914 -0.337 0.000 3.001 225 V HA 0.873 4.992 4.120 -0.001 0.000 0.314 225 V C -1.658 174.390 176.094 -0.077 0.000 1.099 225 V CA -0.434 61.760 62.300 -0.177 0.000 0.989 225 V CB 2.270 34.044 31.823 -0.082 0.000 1.040 225 V HN 0.963 nan 8.190 nan 0.000 0.434 226 D N 1.606 121.940 120.400 -0.110 0.000 2.575 226 D HA 0.690 5.329 4.640 -0.001 0.000 0.250 226 D C 0.328 176.496 176.300 -0.219 0.000 1.279 226 D CA 0.153 54.096 54.000 -0.096 0.000 0.925 226 D CB 2.083 42.857 40.800 -0.043 0.000 1.261 226 D HN 0.930 nan 8.370 nan 0.000 0.567 227 A N 3.610 126.210 122.820 -0.367 0.000 2.275 227 A HA 0.091 4.410 4.320 -0.001 0.000 0.212 227 A C 0.865 178.211 177.584 -0.396 0.000 1.201 227 A CA -0.109 51.536 52.037 -0.652 0.000 0.843 227 A CB -0.299 17.846 19.000 -1.426 0.000 0.873 227 A HN 0.709 nan 8.150 nan 0.000 0.492 228 N N 0.467 119.046 118.700 -0.203 0.000 2.707 228 N HA -0.255 4.484 4.740 -0.001 0.000 0.253 228 N C -0.212 175.237 175.510 -0.102 0.000 0.998 228 N CA 1.319 54.308 53.050 -0.101 0.000 0.751 228 N CB -1.274 37.195 38.487 -0.030 0.000 0.920 228 N HN 0.799 nan 8.380 nan 0.000 0.539 229 Q N -3.035 116.698 119.800 -0.112 0.000 2.416 229 Q HA -0.274 4.065 4.340 -0.001 0.000 0.235 229 Q C 0.222 176.183 176.000 -0.065 0.000 0.773 229 Q CA 1.176 56.946 55.803 -0.055 0.000 1.286 229 Q CB -0.903 27.831 28.738 -0.006 0.000 1.556 229 Q HN 0.460 nan 8.270 nan 0.000 0.650 230 Q N -0.897 118.803 119.800 -0.166 0.000 2.403 230 Q HA 0.035 4.374 4.340 -0.001 0.000 0.203 230 Q C 0.049 176.062 176.000 0.022 0.000 0.932 230 Q CA 0.671 56.412 55.803 -0.104 0.000 0.945 230 Q CB 0.295 28.953 28.738 -0.133 0.000 1.045 230 Q HN 0.310 nan 8.270 nan 0.000 0.511 231 W N 2.101 123.401 121.300 -0.000 0.000 2.578 231 W HA 0.240 4.900 4.660 -0.001 0.000 0.346 231 W C 0.230 176.737 176.519 -0.021 0.000 1.075 231 W CA -1.633 55.705 57.345 -0.010 0.000 1.233 231 W CB 0.676 30.125 29.460 -0.019 0.000 1.358 231 W HN -0.005 nan 8.180 nan 0.000 0.574 232 D N -0.292 120.237 120.400 0.215 0.000 2.432 232 D HA 0.290 4.930 4.640 -0.001 0.000 0.258 232 D C 1.073 177.413 176.300 0.068 0.000 1.146 232 D CA -0.542 53.520 54.000 0.102 0.000 1.015 232 D CB 0.878 41.714 40.800 0.061 0.000 1.107 232 D HN 0.223 nan 8.370 nan 0.000 0.529 233 R N -0.489 120.026 120.500 0.025 0.000 2.105 233 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 233 R C 1.641 177.923 176.300 -0.030 0.000 1.135 233 R CA 1.426 57.523 56.100 -0.005 0.000 0.967 233 R CB -0.231 30.062 30.300 -0.011 0.000 0.861 233 R HN 0.496 nan 8.270 nan 0.000 0.442 234 E N -0.289 119.893 120.200 -0.030 0.000 2.051 234 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 234 E C 2.028 178.565 176.600 -0.106 0.000 0.991 234 E CA 1.794 58.161 56.400 -0.054 0.000 0.799 234 E CB -0.357 29.320 29.700 -0.039 0.000 0.748 234 E HN 0.210 nan 8.360 nan 0.000 0.449 235 T N 0.442 114.921 114.554 -0.125 0.000 2.821 235 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 235 T C 1.904 176.312 174.700 -0.486 0.000 1.046 235 T CA 1.165 63.099 62.100 -0.276 0.000 1.139 235 T CB -0.361 68.359 68.868 -0.247 0.000 0.871 235 T HN 0.276 nan 8.240 nan 0.000 0.454 236 A N 1.446 124.084 122.820 -0.302 0.000 1.883 236 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 236 A C 2.250 179.686 177.584 -0.246 0.000 1.186 236 A CA 1.456 53.339 52.037 -0.258 0.000 0.624 236 A CB -0.786 18.257 19.000 0.071 0.000 0.822 236 A HN 0.430 nan 8.150 nan 0.000 0.444 237 I N -0.525 119.953 120.570 -0.154 0.000 2.315 237 I HA -0.154 4.015 4.170 -0.001 0.000 0.248 237 I C 2.357 178.386 176.117 -0.146 0.000 1.117 237 I CA 1.464 62.696 61.300 -0.112 0.000 1.404 237 I CB -0.446 37.510 38.000 -0.073 0.000 1.071 237 I HN 0.341 nan 8.210 nan 0.000 0.419 238 R N -0.082 120.302 120.500 -0.193 0.000 2.070 238 R HA -0.148 4.191 4.340 -0.001 0.000 0.233 238 R C 2.142 178.306 176.300 -0.227 0.000 1.137 238 R CA 1.715 57.704 56.100 -0.186 0.000 0.945 238 R CB -0.295 29.891 30.300 -0.190 0.000 0.845 238 R HN 0.258 nan 8.270 nan 0.000 0.430 239 M N -0.101 119.261 119.600 -0.396 0.000 2.117 239 M HA -0.079 4.401 4.480 -0.001 0.000 0.262 239 M C 2.371 178.544 176.300 -0.212 0.000 1.065 239 M CA 1.655 56.707 55.300 -0.413 0.000 1.114 239 M CB -1.509 30.502 32.600 -0.981 0.000 1.361 239 M HN 0.341 nan 8.290 nan 0.000 0.408 240 G N 0.550 109.234 108.800 -0.194 0.000 2.491 240 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 240 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 240 G C 1.719 176.601 174.900 -0.030 0.000 1.180 240 G CA 0.600 45.672 45.100 -0.047 0.000 0.774 240 G HN 0.304 nan 8.290 nan 0.000 0.562 241 R N 0.598 121.062 120.500 -0.060 0.000 2.083 241 R HA -0.078 4.261 4.340 -0.001 0.000 0.237 241 R C 2.436 178.704 176.300 -0.054 0.000 1.137 241 R CA 1.553 57.623 56.100 -0.051 0.000 0.951 241 R CB -0.794 29.469 30.300 -0.061 0.000 0.851 241 R HN 0.494 nan 8.270 nan 0.000 0.434 242 K N 0.299 120.666 120.400 -0.055 0.000 2.283 242 K HA -0.011 4.308 4.320 -0.001 0.000 0.202 242 K C 1.825 178.414 176.600 -0.018 0.000 1.048 242 K CA 1.001 57.261 56.287 -0.045 0.000 0.948 242 K CB 0.103 32.590 32.500 -0.022 0.000 0.742 242 K HN 0.100 nan 8.250 nan 0.000 0.458 243 M N 0.369 120.007 119.600 0.064 0.000 2.502 243 M HA 0.021 4.500 4.480 -0.001 0.000 0.243 243 M C 1.143 177.497 176.300 0.090 0.000 1.130 243 M CA 0.289 55.724 55.300 0.224 0.000 1.055 243 M CB 0.416 33.181 32.600 0.275 0.000 1.457 243 M HN 0.061 nan 8.290 nan 0.000 0.488 244 E N 1.488 121.682 120.200 -0.011 0.000 2.118 244 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 244 E C 1.930 178.480 176.600 -0.084 0.000 0.992 244 E CA 1.601 57.987 56.400 -0.023 0.000 0.804 244 E CB -0.349 29.331 29.700 -0.034 0.000 0.741 244 E HN 0.728 nan 8.360 nan 0.000 0.458 245 Q N -0.171 119.491 119.800 -0.231 0.000 2.181 245 Q HA -0.147 4.192 4.340 -0.001 0.000 0.205 245 Q C 1.651 177.464 176.000 -0.312 0.000 0.980 245 Q CA 1.370 56.972 55.803 -0.335 0.000 0.862 245 Q CB -0.523 27.895 28.738 -0.533 0.000 0.905 245 Q HN 0.210 nan 8.270 nan 0.000 0.429 246 F N 1.489 121.431 119.950 -0.013 0.000 2.802 246 F HA 0.150 4.676 4.527 -0.001 0.000 0.300 246 F C -0.018 175.767 175.800 -0.026 0.000 1.168 246 F CA 0.195 58.183 58.000 -0.020 0.000 1.433 246 F CB -0.719 38.265 39.000 -0.027 0.000 1.115 246 F HN 0.138 nan 8.300 nan 0.000 0.582 247 N N 1.025 119.785 118.700 0.100 0.000 2.705 247 N HA -0.209 4.530 4.740 -0.001 0.000 0.255 247 N C -0.678 174.854 175.510 0.036 0.000 1.008 247 N CA -0.289 52.796 53.050 0.059 0.000 0.742 247 N CB -1.248 37.266 38.487 0.045 0.000 0.906 247 N HN 0.239 nan 8.380 nan 0.000 0.541 248 L N 0.550 121.792 121.223 0.031 0.000 2.452 248 L HA 0.123 4.462 4.340 -0.001 0.000 0.267 248 L C 1.981 178.776 176.870 -0.124 0.000 1.188 248 L CA -0.732 54.060 54.840 -0.080 0.000 0.821 248 L CB 0.350 42.365 42.059 -0.074 0.000 1.102 248 L HN 0.207 nan 8.230 nan 0.000 0.470 249 I N 0.455 120.827 120.570 -0.330 0.000 2.315 249 I HA -0.110 4.059 4.170 -0.001 0.000 0.248 249 I C 0.283 176.305 176.117 -0.159 0.000 1.117 249 I CA 1.289 62.391 61.300 -0.331 0.000 1.404 249 I CB -0.802 36.704 38.000 -0.822 0.000 1.071 249 I HN 0.803 nan 8.210 nan 0.000 0.419 250 W N -0.445 120.671 121.300 -0.306 0.000 3.064 250 W HA 0.575 5.234 4.660 -0.001 0.000 0.328 250 W C -2.031 174.379 176.519 -0.182 0.000 1.210 250 W CA -1.632 55.569 57.345 -0.239 0.000 1.178 250 W CB -0.168 29.010 29.460 -0.471 0.000 1.416 250 W HN -0.274 nan 8.180 nan 0.000 0.568 251 I N 2.323 123.094 120.570 0.337 0.000 2.389 251 I HA 0.289 4.459 4.170 -0.001 0.000 0.288 251 I C -0.247 176.020 176.117 0.251 0.000 0.999 251 I CA -0.849 60.605 61.300 0.256 0.000 1.129 251 I CB 1.775 39.913 38.000 0.230 0.000 1.288 251 I HN 0.564 nan 8.210 nan 0.000 0.444 252 E N 6.335 126.659 120.200 0.207 0.000 2.191 252 E HA 0.209 4.558 4.350 -0.001 0.000 0.278 252 E C -0.476 176.124 176.600 0.000 0.000 0.972 252 E CA -0.410 56.019 56.400 0.048 0.000 0.804 252 E CB 0.916 30.660 29.700 0.075 0.000 1.110 252 E HN 0.499 nan 8.360 nan 0.000 0.394 253 E N 2.833 123.045 120.200 0.020 0.000 2.149 253 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 253 E C -1.814 174.789 176.600 0.004 0.000 1.384 253 E CA 0.155 56.591 56.400 0.062 0.000 0.698 253 E CB -0.447 29.233 29.700 -0.034 0.000 1.086 253 E HN 0.536 nan 8.360 nan 0.000 0.338 254 P HA -0.105 nan 4.420 nan 0.000 0.221 254 P C 0.659 177.973 177.300 0.023 0.000 1.150 254 P CA 1.243 64.374 63.100 0.052 0.000 0.800 254 P CB 0.374 32.201 31.700 0.211 0.000 0.787 255 L N -1.674 119.486 121.223 -0.104 0.000 2.194 255 L HA 0.446 4.785 4.340 -0.001 0.000 0.248 255 L C 0.094 177.015 176.870 0.084 0.000 1.071 255 L CA -1.357 53.445 54.840 -0.064 0.000 0.901 255 L CB 0.426 42.345 42.059 -0.233 0.000 1.497 255 L HN -0.324 nan 8.230 nan 0.000 0.442 256 D N 0.225 120.678 120.400 0.087 0.000 2.533 256 D HA 0.101 4.740 4.640 -0.001 0.000 0.236 256 D C 0.988 177.382 176.300 0.157 0.000 1.137 256 D CA 0.745 54.814 54.000 0.115 0.000 0.867 256 D CB 1.446 42.316 40.800 0.116 0.000 1.170 256 D HN 0.619 nan 8.370 nan 0.000 0.474 257 A N 3.571 126.410 122.820 0.032 0.000 2.084 257 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 257 A C 1.247 178.581 177.584 -0.418 0.000 1.161 257 A CA 1.323 53.221 52.037 -0.231 0.000 0.653 257 A CB -0.639 18.131 19.000 -0.384 0.000 0.802 257 A HN 0.773 nan 8.150 nan 0.000 0.457 258 Y N -1.143 119.141 120.300 -0.028 0.000 2.485 258 Y HA 0.181 4.731 4.550 -0.001 0.000 0.260 258 Y C 0.508 176.414 175.900 0.009 0.000 1.173 258 Y CA -0.578 57.496 58.100 -0.042 0.000 1.252 258 Y CB 0.397 38.830 38.460 -0.046 0.000 1.123 258 Y HN 0.195 nan 8.280 nan 0.000 0.524 259 D N 1.273 121.781 120.400 0.179 0.000 2.558 259 D HA 0.108 4.747 4.640 -0.001 0.000 0.221 259 D C 1.153 177.575 176.300 0.204 0.000 1.143 259 D CA 0.267 54.368 54.000 0.168 0.000 1.010 259 D CB -0.287 40.593 40.800 0.132 0.000 1.068 259 D HN 0.319 nan 8.370 nan 0.000 0.511 260 I N 1.111 121.742 120.570 0.102 0.000 2.099 260 I HA -0.258 3.911 4.170 -0.001 0.000 0.239 260 I C 2.134 178.296 176.117 0.075 0.000 1.066 260 I CA 0.977 62.309 61.300 0.053 0.000 1.324 260 I CB -0.078 37.923 38.000 0.002 0.000 1.037 260 I HN 0.319 nan 8.210 nan 0.000 0.401 261 E N 0.868 121.100 120.200 0.054 0.000 2.110 261 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 261 E C 2.287 178.913 176.600 0.044 0.000 0.988 261 E CA 1.165 57.590 56.400 0.040 0.000 0.804 261 E CB -0.315 29.401 29.700 0.027 0.000 0.745 261 E HN 0.628 nan 8.360 nan 0.000 0.458 262 G N 0.852 109.679 108.800 0.045 0.000 2.421 262 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 262 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 262 G C 1.332 176.219 174.900 -0.021 0.000 1.171 262 G CA 0.754 45.854 45.100 -0.001 0.000 0.775 262 G HN 0.293 nan 8.290 nan 0.000 0.543 263 H N 0.707 119.779 119.070 0.003 0.000 2.353 263 H HA -0.022 4.533 4.556 -0.001 0.000 0.300 263 H C 3.011 178.340 175.328 0.001 0.000 1.090 263 H CA 1.274 57.322 56.048 -0.000 0.000 1.327 263 H CB -0.241 29.502 29.762 -0.031 0.000 1.383 263 H HN 0.387 nan 8.280 nan 0.000 0.508 264 A N 1.056 123.947 122.820 0.119 0.000 1.908 264 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 264 A C 2.412 180.022 177.584 0.044 0.000 1.181 264 A CA 1.965 54.040 52.037 0.062 0.000 0.627 264 A CB -0.703 18.321 19.000 0.039 0.000 0.818 264 A HN 0.511 nan 8.150 nan 0.000 0.445 265 Q N -0.388 119.432 119.800 0.033 0.000 2.050 265 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 265 Q C 2.022 178.032 176.000 0.017 0.000 0.980 265 Q CA 1.680 57.493 55.803 0.018 0.000 0.840 265 Q CB -0.267 28.475 28.738 0.006 0.000 0.898 265 Q HN 0.660 nan 8.270 nan 0.000 0.424 266 L N 0.329 121.561 121.223 0.015 0.000 2.017 266 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 266 L C 2.655 179.551 176.870 0.044 0.000 1.073 266 L CA 1.081 55.934 54.840 0.021 0.000 0.745 266 L CB -0.672 41.395 42.059 0.013 0.000 0.894 266 L HN 0.358 nan 8.230 nan 0.000 0.432 267 A N -0.048 122.808 122.820 0.061 0.000 1.908 267 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 267 A C 2.455 180.068 177.584 0.048 0.000 1.181 267 A CA 1.953 54.030 52.037 0.067 0.000 0.627 267 A CB -0.716 18.325 19.000 0.069 0.000 0.818 267 A HN 0.432 nan 8.150 nan 0.000 0.445 268 A N -0.852 121.990 122.820 0.036 0.000 2.016 268 A HA 0.357 4.676 4.320 -0.001 0.000 0.217 268 A C 2.295 179.892 177.584 0.021 0.000 1.162 268 A CA 1.582 53.635 52.037 0.026 0.000 0.662 268 A CB -0.583 18.430 19.000 0.020 0.000 0.812 268 A HN 0.982 nan 8.150 nan 0.000 0.450 269 A N -0.934 121.898 122.820 0.020 0.000 2.081 269 A HA 0.475 4.794 4.320 -0.001 0.000 0.214 269 A C 0.820 178.412 177.584 0.015 0.000 1.158 269 A CA 0.223 52.267 52.037 0.012 0.000 0.724 269 A CB -0.126 18.877 19.000 0.003 0.000 0.826 269 A HN 0.395 nan 8.150 nan 0.000 0.463 270 L N -0.842 120.398 121.223 0.027 0.000 2.334 270 L HA 0.393 4.732 4.340 -0.001 0.000 0.273 270 L C 0.100 176.997 176.870 0.044 0.000 1.013 270 L CA -0.863 53.996 54.840 0.033 0.000 0.816 270 L CB 1.411 43.497 42.059 0.045 0.000 1.278 270 L HN -0.008 nan 8.230 nan 0.000 0.431 271 D N -0.155 120.269 120.400 0.040 0.000 2.234 271 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 271 D C 0.487 176.831 176.300 0.074 0.000 0.962 271 D CA 0.823 54.851 54.000 0.048 0.000 0.855 271 D CB 0.218 41.039 40.800 0.035 0.000 0.951 271 D HN 0.480 nan 8.370 nan 0.000 0.500 272 T N 2.790 117.392 114.554 0.080 0.000 2.902 272 T HA 0.168 4.517 4.350 -0.001 0.000 0.301 272 T C -2.358 172.434 174.700 0.154 0.000 1.012 272 T CA -0.954 61.213 62.100 0.112 0.000 1.151 272 T CB 1.237 70.168 68.868 0.104 0.000 0.946 272 T HN -0.068 nan 8.240 nan 0.000 0.542 273 P HA 0.225 nan 4.420 nan 0.000 0.271 273 P C -0.546 176.928 177.300 0.290 0.000 1.218 273 P CA -0.432 62.850 63.100 0.303 0.000 0.780 273 P CB 0.442 32.476 31.700 0.557 0.000 0.901 274 I N 1.651 122.364 120.570 0.238 0.000 2.412 274 I HA 0.593 4.762 4.170 -0.001 0.000 0.296 274 I C 0.271 176.461 176.117 0.121 0.000 0.987 274 I CA -0.964 60.445 61.300 0.181 0.000 1.180 274 I CB 1.030 39.127 38.000 0.162 0.000 1.340 274 I HN 0.325 nan 8.210 nan 0.000 0.455 275 A N 4.155 126.955 122.820 -0.034 0.000 2.386 275 A HA 0.881 5.200 4.320 -0.001 0.000 0.311 275 A C -0.335 177.114 177.584 -0.226 0.000 1.068 275 A CA -0.502 51.374 52.037 -0.268 0.000 0.743 275 A CB 2.063 20.467 19.000 -0.994 0.000 1.258 275 A HN 0.721 nan 8.150 nan 0.000 0.429 276 T N -0.672 113.729 114.554 -0.255 0.000 2.733 276 T HA 0.585 4.934 4.350 -0.001 0.000 0.312 276 T C 0.357 174.885 174.700 -0.287 0.000 1.590 276 T CA 0.703 62.633 62.100 -0.283 0.000 1.005 276 T CB 0.923 69.521 68.868 -0.450 0.000 1.528 276 T HN 2.452 nan 8.240 nan 0.000 0.496 277 G N 1.471 110.082 108.800 -0.314 0.000 2.421 277 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.188 277 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.188 277 G C 0.810 175.588 174.900 -0.203 0.000 1.001 277 G CA 1.099 46.009 45.100 -0.316 0.000 0.693 277 G HN 1.001 nan 8.290 nan 0.000 0.479 278 E N 0.377 120.465 120.200 -0.187 0.000 2.209 278 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 278 E C 2.053 178.533 176.600 -0.199 0.000 0.993 278 E CA 1.536 57.806 56.400 -0.216 0.000 0.819 278 E CB -0.249 29.114 29.700 -0.561 0.000 0.745 278 E HN 0.441 nan 8.360 nan 0.000 0.477 279 M N 0.919 120.384 119.600 -0.224 0.000 2.558 279 M HA 0.200 4.679 4.480 -0.001 0.000 0.255 279 M C 0.851 177.062 176.300 -0.149 0.000 1.113 279 M CA 0.342 55.543 55.300 -0.165 0.000 1.097 279 M CB -0.520 31.986 32.600 -0.158 0.000 1.426 279 M HN 0.083 nan 8.290 nan 0.000 0.488 280 L N 1.387 122.460 121.223 -0.250 0.000 2.456 280 L HA 0.082 4.421 4.340 -0.001 0.000 0.272 280 L C 1.080 177.943 176.870 -0.012 0.000 1.189 280 L CA 0.008 54.703 54.840 -0.242 0.000 0.846 280 L CB 0.144 41.823 42.059 -0.634 0.000 1.111 280 L HN 0.265 nan 8.230 nan 0.000 0.475 281 T N -2.053 112.525 114.554 0.040 0.000 3.308 281 T HA 0.401 4.750 4.350 -0.001 0.000 0.270 281 T C -0.025 174.740 174.700 0.107 0.000 0.992 281 T CA -0.155 61.994 62.100 0.083 0.000 0.931 281 T CB -0.159 68.745 68.868 0.060 0.000 1.142 281 T HN 0.724 nan 8.240 nan 0.000 0.525 282 S N -0.477 115.307 115.700 0.141 0.000 2.686 282 S HA 0.364 4.833 4.470 -0.001 0.000 0.273 282 S C -0.007 174.703 174.600 0.183 0.000 1.060 282 S CA -0.901 57.392 58.200 0.155 0.000 0.845 282 S CB 0.001 63.271 63.200 0.117 0.000 1.086 282 S HN 0.085 nan 8.310 nan 0.000 0.461 283 F N 2.282 122.259 119.950 0.045 0.000 2.095 283 F HA 0.017 4.543 4.527 -0.001 0.000 0.298 283 F C 2.488 178.307 175.800 0.032 0.000 1.104 283 F CA 1.804 59.811 58.000 0.012 0.000 1.232 283 F CB -0.180 38.801 39.000 -0.032 0.000 0.987 283 F HN 0.628 nan 8.300 nan 0.000 0.475 284 R N 0.798 121.340 120.500 0.070 0.000 2.096 284 R HA -0.216 4.123 4.340 -0.001 0.000 0.240 284 R C 2.086 178.308 176.300 -0.130 0.000 1.139 284 R CA 2.188 58.271 56.100 -0.028 0.000 0.952 284 R CB -1.084 29.258 30.300 0.070 0.000 0.854 284 R HN 0.496 nan 8.270 nan 0.000 0.436 285 E N -0.668 119.487 120.200 -0.075 0.000 2.077 285 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 285 E C 2.005 178.452 176.600 -0.255 0.000 0.989 285 E CA 1.232 57.567 56.400 -0.110 0.000 0.800 285 E CB -0.233 29.429 29.700 -0.063 0.000 0.746 285 E HN 0.511 nan 8.360 nan 0.000 0.452 286 H N 0.320 119.210 119.070 -0.301 0.000 2.387 286 H HA -0.092 4.463 4.556 -0.002 0.000 0.299 286 H C 2.059 177.129 175.328 -0.431 0.000 1.090 286 H CA 1.594 57.423 56.048 -0.365 0.000 1.332 286 H CB 0.106 29.638 29.762 -0.383 0.000 1.386 286 H HN 0.184 nan 8.280 nan 0.000 0.516 287 E N 0.223 120.146 120.200 -0.461 0.000 2.110 287 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 287 E C 1.756 178.189 176.600 -0.278 0.000 0.988 287 E CA 0.865 56.981 56.400 -0.472 0.000 0.804 287 E CB 0.205 29.550 29.700 -0.591 0.000 0.745 287 E HN 0.430 nan 8.360 nan 0.000 0.458 288 Q N 0.108 119.778 119.800 -0.218 0.000 2.084 288 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 288 Q C 2.338 178.242 176.000 -0.159 0.000 0.978 288 Q CA 0.932 56.649 55.803 -0.145 0.000 0.844 288 Q CB -0.216 28.467 28.738 -0.092 0.000 0.898 288 Q HN 0.310 nan 8.270 nan 0.000 0.426 289 L N -0.018 121.077 121.223 -0.213 0.000 2.109 289 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 289 L C 2.257 179.003 176.870 -0.206 0.000 1.086 289 L CA 1.041 55.749 54.840 -0.220 0.000 0.760 289 L CB -0.381 41.491 42.059 -0.311 0.000 0.910 289 L HN 0.141 nan 8.230 nan 0.000 0.437 290 I N -1.194 119.227 120.570 -0.248 0.000 2.202 290 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 290 I C 2.202 178.123 176.117 -0.327 0.000 1.091 290 I CA 1.154 62.271 61.300 -0.305 0.000 1.368 290 I CB -0.250 37.509 38.000 -0.401 0.000 1.058 290 I HN 0.171 nan 8.210 nan 0.000 0.410 291 L N 0.400 121.454 121.223 -0.281 0.000 2.191 291 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 291 L C 2.287 179.110 176.870 -0.078 0.000 1.103 291 L CA 1.238 55.982 54.840 -0.160 0.000 0.769 291 L CB -0.842 41.160 42.059 -0.094 0.000 0.908 291 L HN 0.336 nan 8.230 nan 0.000 0.438 292 G N -1.060 107.685 108.800 -0.091 0.000 2.985 292 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.209 292 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.209 292 G C 0.514 175.393 174.900 -0.035 0.000 1.165 292 G CA -0.044 45.026 45.100 -0.050 0.000 0.776 292 G HN 0.582 nan 8.290 nan 0.000 0.541 293 N N -1.143 117.527 118.700 -0.049 0.000 2.721 293 N HA -0.263 4.476 4.740 -0.001 0.000 0.249 293 N C 1.500 177.001 175.510 -0.015 0.000 1.072 293 N CA 0.156 53.194 53.050 -0.021 0.000 0.710 293 N CB -0.731 37.763 38.487 0.011 0.000 0.993 293 N HN 0.418 nan 8.380 nan 0.000 0.547 294 A N -0.304 122.488 122.820 -0.046 0.000 1.930 294 A HA 0.057 4.376 4.320 -0.001 0.000 0.217 294 A C 1.187 178.769 177.584 -0.004 0.000 1.175 294 A CA 1.774 53.797 52.037 -0.024 0.000 0.627 294 A CB 0.094 19.018 19.000 -0.128 0.000 0.815 294 A HN 0.604 nan 8.150 nan 0.000 0.443 295 S N -2.463 113.210 115.700 -0.046 0.000 2.607 295 S HA 0.469 4.938 4.470 -0.001 0.000 0.273 295 S C -0.459 174.132 174.600 -0.014 0.000 1.148 295 S CA -0.379 57.812 58.200 -0.015 0.000 0.833 295 S CB 1.346 64.507 63.200 -0.065 0.000 1.130 295 S HN 0.185 nan 8.310 nan 0.000 0.470 296 D N -0.178 120.238 120.400 0.027 0.000 2.271 296 D HA 0.176 4.815 4.640 -0.001 0.000 0.206 296 D C -0.536 175.658 176.300 -0.177 0.000 0.967 296 D CA 1.147 55.123 54.000 -0.039 0.000 0.867 296 D CB 0.083 40.901 40.800 0.031 0.000 0.960 296 D HN 0.422 nan 8.370 nan 0.000 0.509 297 F N 0.881 120.762 119.950 -0.114 0.000 2.482 297 F HA 0.284 4.810 4.527 -0.002 0.000 0.331 297 F C 0.051 175.700 175.800 -0.251 0.000 1.115 297 F CA -0.894 56.986 58.000 -0.201 0.000 0.955 297 F CB 2.043 40.804 39.000 -0.398 0.000 1.136 297 F HN -0.410 nan 8.300 nan 0.000 0.452 298 V N 3.674 123.544 119.914 -0.073 0.000 2.427 298 V HA 0.315 4.434 4.120 -0.001 0.000 0.286 298 V C -0.432 175.571 176.094 -0.152 0.000 1.034 298 V CA -0.649 61.576 62.300 -0.126 0.000 0.893 298 V CB 1.493 33.224 31.823 -0.153 0.000 0.982 298 V HN 0.692 nan 8.190 nan 0.000 0.452 299 Q N 6.060 125.785 119.800 -0.125 0.000 2.849 299 Q HA 0.300 4.639 4.340 -0.001 0.000 0.289 299 Q C -2.554 173.442 176.000 -0.007 0.000 1.012 299 Q CA -1.613 54.131 55.803 -0.098 0.000 0.899 299 Q CB 1.641 30.301 28.738 -0.130 0.000 1.235 299 Q HN 0.541 nan 8.270 nan 0.000 0.457 300 P HA 0.077 nan 4.420 nan 0.000 0.276 300 P C -0.734 176.630 177.300 0.106 0.000 1.252 300 P CA -0.141 62.841 63.100 -0.197 0.000 0.802 300 P CB 1.223 32.361 31.700 -0.936 0.000 1.035 301 D N 0.307 120.881 120.400 0.291 0.000 2.505 301 D HA 0.316 4.955 4.640 -0.001 0.000 0.250 301 D C 1.003 177.657 176.300 0.590 0.000 1.164 301 D CA -0.670 53.638 54.000 0.513 0.000 0.870 301 D CB 1.771 42.886 40.800 0.525 0.000 1.160 301 D HN 0.256 nan 8.370 nan 0.000 0.549 302 A N 5.567 128.872 122.820 0.809 0.000 1.873 302 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 302 A C -0.712 177.027 177.584 0.258 0.000 1.193 302 A CA 1.448 53.765 52.037 0.467 0.000 0.629 302 A CB -1.309 17.698 19.000 0.011 0.000 0.826 302 A HN 0.499 nan 8.150 nan 0.000 0.447 303 P HA -0.150 nan 4.420 nan 0.000 0.215 303 P C 1.536 178.901 177.300 0.108 0.000 1.153 303 P CA 1.441 64.613 63.100 0.119 0.000 0.853 303 P CB -0.116 31.699 31.700 0.191 0.000 0.788 304 R N -0.509 120.085 120.500 0.158 0.000 2.115 304 R HA -0.033 4.306 4.340 -0.001 0.000 0.226 304 R C 1.814 178.192 176.300 0.130 0.000 1.100 304 R CA 1.402 57.560 56.100 0.097 0.000 0.980 304 R CB -0.696 29.674 30.300 0.116 0.000 0.875 304 R HN 0.208 nan 8.270 nan 0.000 0.445 305 V N -3.600 116.427 119.914 0.189 0.000 3.649 305 V HA 0.405 4.524 4.120 -0.001 0.000 0.275 305 V C 0.959 177.170 176.094 0.195 0.000 1.281 305 V CA 0.873 63.283 62.300 0.184 0.000 1.143 305 V CB 0.463 32.389 31.823 0.172 0.000 0.892 305 V HN 0.410 nan 8.190 nan 0.000 0.441 306 G N -1.820 107.102 108.800 0.204 0.000 2.205 306 G HA2 0.359 4.318 3.960 -0.001 0.000 0.180 306 G HA3 0.359 4.318 3.960 -0.001 0.000 0.180 306 G C 0.914 176.008 174.900 0.323 0.000 1.004 306 G CA -0.036 45.230 45.100 0.276 0.000 0.670 306 G HN 2.162 nan 8.290 nan 0.000 0.496 307 G N -1.012 107.931 108.800 0.240 0.000 2.362 307 G HA2 0.158 4.117 3.960 -0.001 0.000 0.517 307 G HA3 0.158 4.117 3.960 -0.001 0.000 0.517 307 G C 0.712 175.711 174.900 0.164 0.000 1.256 307 G CA -0.062 45.159 45.100 0.202 0.000 1.027 307 G HN 0.804 nan 8.290 nan 0.000 0.491 308 I N 0.712 121.321 120.570 0.065 0.000 2.252 308 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 308 I C 2.976 179.062 176.117 -0.052 0.000 1.102 308 I CA 1.953 63.165 61.300 -0.148 0.000 1.385 308 I CB -0.467 37.193 38.000 -0.567 0.000 1.064 308 I HN 0.513 nan 8.210 nan 0.000 0.414 309 S N 1.346 117.140 115.700 0.157 0.000 2.359 309 S HA -0.134 4.335 4.470 -0.001 0.000 0.222 309 S C -0.315 174.302 174.600 0.029 0.000 1.038 309 S CA 1.994 60.302 58.200 0.181 0.000 1.051 309 S CB -1.503 61.823 63.200 0.209 0.000 0.944 309 S HN 0.398 nan 8.310 nan 0.000 0.433 310 P HA -0.044 nan 4.420 nan 0.000 0.221 310 P C 1.309 178.672 177.300 0.105 0.000 1.150 310 P CA 0.846 63.950 63.100 0.008 0.000 0.800 310 P CB -0.133 31.587 31.700 0.034 0.000 0.787 311 F N 0.984 120.926 119.950 -0.014 0.000 2.171 311 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 311 F C 2.278 178.058 175.800 -0.033 0.000 1.090 311 F CA 1.207 59.188 58.000 -0.031 0.000 1.293 311 F CB -0.615 38.369 39.000 -0.027 0.000 1.013 311 F HN -0.294 nan 8.300 nan 0.000 0.486 312 L N 0.099 121.450 121.223 0.213 0.000 2.046 312 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 312 L C 2.390 179.304 176.870 0.073 0.000 1.077 312 L CA 1.493 56.406 54.840 0.122 0.000 0.747 312 L CB -0.690 41.374 42.059 0.009 0.000 0.896 312 L HN 0.097 nan 8.230 nan 0.000 0.432 313 K N 0.203 120.623 120.400 0.034 0.000 2.057 313 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 313 K C 2.059 178.785 176.600 0.210 0.000 1.050 313 K CA 1.220 57.516 56.287 0.014 0.000 0.935 313 K CB -0.170 32.170 32.500 -0.266 0.000 0.715 313 K HN 0.289 nan 8.250 nan 0.000 0.439 314 I N 0.996 121.668 120.570 0.170 0.000 2.286 314 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 314 I C 2.537 178.602 176.117 -0.086 0.000 1.115 314 I CA 1.183 62.477 61.300 -0.011 0.000 1.392 314 I CB -0.194 37.564 38.000 -0.404 0.000 1.065 314 I HN 0.171 nan 8.210 nan 0.000 0.418 315 M N 0.331 119.881 119.600 -0.083 0.000 2.080 315 M HA -0.246 4.233 4.480 -0.001 0.000 0.260 315 M C 1.799 178.226 176.300 0.211 0.000 1.068 315 M CA 1.872 57.231 55.300 0.098 0.000 1.109 315 M CB -0.420 32.321 32.600 0.235 0.000 1.342 315 M HN 0.181 nan 8.290 nan 0.000 0.405 316 D N 0.280 120.764 120.400 0.139 0.000 2.144 316 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 316 D C 1.782 178.159 176.300 0.128 0.000 0.984 316 D CA 1.030 55.094 54.000 0.107 0.000 0.834 316 D CB -0.393 40.454 40.800 0.078 0.000 0.955 316 D HN 0.216 nan 8.370 nan 0.000 0.465 317 L N 0.983 122.303 121.223 0.161 0.000 2.005 317 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 317 L C 2.152 179.130 176.870 0.180 0.000 1.072 317 L CA 1.809 56.757 54.840 0.181 0.000 0.744 317 L CB -0.875 41.273 42.059 0.148 0.000 0.895 317 L HN -0.013 nan 8.230 nan 0.000 0.433 318 A N -0.344 122.535 122.820 0.099 0.000 1.908 318 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 318 A C 2.457 180.153 177.584 0.188 0.000 1.181 318 A CA 2.167 54.266 52.037 0.103 0.000 0.627 318 A CB -1.301 17.724 19.000 0.042 0.000 0.818 318 A HN 0.612 nan 8.150 nan 0.000 0.445 319 A N -0.304 122.631 122.820 0.192 0.000 1.902 319 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 319 A C 2.129 179.722 177.584 0.015 0.000 1.181 319 A CA 2.083 54.141 52.037 0.035 0.000 0.623 319 A CB -0.493 18.414 19.000 -0.156 0.000 0.818 319 A HN 0.576 nan 8.150 nan 0.000 0.443 320 K N -1.184 119.249 120.400 0.055 0.000 2.152 320 K HA -0.209 4.110 4.320 -0.001 0.000 0.206 320 K C 1.082 177.620 176.600 -0.104 0.000 1.048 320 K CA 1.671 57.952 56.287 -0.011 0.000 0.933 320 K CB -0.212 32.304 32.500 0.025 0.000 0.721 320 K HN 0.639 nan 8.250 nan 0.000 0.447 321 H N -1.158 117.906 119.070 -0.011 0.000 2.524 321 H HA 0.218 4.773 4.556 -0.002 0.000 0.280 321 H C 0.664 175.977 175.328 -0.025 0.000 1.018 321 H CA 0.572 56.609 56.048 -0.018 0.000 1.165 321 H CB 0.702 30.451 29.762 -0.021 0.000 1.411 321 H HN 0.461 nan 8.280 nan 0.000 0.569 322 G N 1.258 110.079 108.800 0.034 0.000 2.225 322 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.267 322 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.267 322 G C 0.116 175.018 174.900 0.005 0.000 1.024 322 G CA -0.089 45.011 45.100 0.000 0.000 0.784 322 G HN 0.169 nan 8.290 nan 0.000 0.507 323 R N -0.182 120.343 120.500 0.041 0.000 2.532 323 R HA 0.575 4.914 4.340 -0.001 0.000 0.272 323 R C 0.729 177.026 176.300 -0.005 0.000 1.032 323 R CA -0.549 55.536 56.100 -0.025 0.000 1.089 323 R CB 0.674 30.957 30.300 -0.028 0.000 1.098 323 R HN 0.343 nan 8.270 nan 0.000 0.526 324 K N 0.738 121.011 120.400 -0.213 0.000 2.087 324 K HA 0.383 4.702 4.320 -0.001 0.000 0.255 324 K C -0.379 176.121 176.600 -0.167 0.000 0.988 324 K CA -0.842 55.325 56.287 -0.202 0.000 0.915 324 K CB 0.940 33.043 32.500 -0.662 0.000 1.043 324 K HN 0.145 nan 8.250 nan 0.000 0.457 325 L N 0.964 122.077 121.223 -0.183 0.000 2.322 325 L HA 0.500 4.839 4.340 -0.001 0.000 0.281 325 L C -1.321 175.585 176.870 0.059 0.000 1.014 325 L CA 0.035 54.692 54.840 -0.304 0.000 0.815 325 L CB 1.678 43.159 42.059 -0.965 0.000 1.247 325 L HN 0.730 nan 8.230 nan 0.000 0.421 326 A N 5.957 128.806 122.820 0.047 0.000 2.984 326 A HA 0.669 4.988 4.320 -0.001 0.000 0.320 326 A C -2.726 174.889 177.584 0.052 0.000 1.142 326 A CA -1.168 50.950 52.037 0.135 0.000 0.772 326 A CB 0.022 18.949 19.000 -0.122 0.000 1.195 326 A HN 0.520 nan 8.150 nan 0.000 0.459 327 P HA -0.005 nan 4.420 nan 0.000 0.267 327 P C -0.342 176.975 177.300 0.027 0.000 1.200 327 P CA 0.417 63.465 63.100 -0.087 0.000 0.772 327 P CB 0.271 31.786 31.700 -0.309 0.000 0.855 328 H N 4.814 123.863 119.070 -0.036 0.000 2.517 328 H HA 0.247 4.802 4.556 -0.002 0.000 0.317 328 H C 0.393 175.966 175.328 0.408 0.000 1.080 328 H CA -0.379 55.789 56.048 0.199 0.000 1.301 328 H CB 0.011 29.889 29.762 0.192 0.000 1.425 328 H HN 0.317 nan 8.280 nan 0.000 0.471 329 F N 2.749 122.491 119.950 -0.346 0.000 2.183 329 F HA -0.380 4.146 4.527 -0.002 0.000 0.318 329 F C 0.834 176.648 175.800 0.024 0.000 0.129 329 F CA 1.850 59.623 58.000 -0.378 0.000 0.912 329 F CB -1.254 37.237 39.000 -0.849 0.000 4.135 329 F HN 0.890 nan 8.300 nan 0.000 0.137 330 A N 0.872 123.342 122.820 -0.583 0.000 2.253 330 A HA -0.241 4.078 4.320 -0.001 0.000 0.278 330 A C 1.431 178.856 177.584 -0.266 0.000 1.381 330 A CA 1.849 53.625 52.037 -0.436 0.000 0.771 330 A CB -1.853 16.962 19.000 -0.308 0.000 1.092 330 A HN 1.422 nan 8.150 nan 0.000 0.360 331 M N -1.879 117.613 119.600 -0.179 0.000 2.267 331 M HA -0.200 4.279 4.480 -0.001 0.000 0.263 331 M C 1.317 177.571 176.300 -0.076 0.000 1.063 331 M CA 2.321 57.591 55.300 -0.051 0.000 1.090 331 M CB -0.657 31.933 32.600 -0.017 0.000 1.392 331 M HN 0.402 nan 8.290 nan 0.000 0.422 332 E N 1.312 121.419 120.200 -0.155 0.000 2.171 332 E HA -0.117 4.232 4.350 -0.001 0.000 0.197 332 E C 2.103 178.705 176.600 0.002 0.000 0.997 332 E CA 1.600 57.890 56.400 -0.183 0.000 0.810 332 E CB -0.444 28.878 29.700 -0.631 0.000 0.738 332 E HN 0.516 nan 8.360 nan 0.000 0.467 333 V N -0.116 119.690 119.914 -0.180 0.000 2.581 333 V HA -0.086 4.033 4.120 -0.001 0.000 0.240 333 V C 1.747 177.708 176.094 -0.222 0.000 1.054 333 V CA 0.988 63.148 62.300 -0.232 0.000 1.076 333 V CB -0.432 31.073 31.823 -0.529 0.000 0.748 333 V HN 0.292 nan 8.190 nan 0.000 0.474 334 H N 0.099 119.087 119.070 -0.136 0.000 2.489 334 H HA -0.064 4.491 4.556 -0.001 0.000 0.293 334 H C 2.114 177.392 175.328 -0.083 0.000 1.066 334 H CA 1.419 57.373 56.048 -0.155 0.000 1.305 334 H CB -0.196 29.524 29.762 -0.069 0.000 1.386 334 H HN 0.311 nan 8.280 nan 0.000 0.551 335 L N 0.823 122.052 121.223 0.010 0.000 2.042 335 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 335 L C 2.251 179.048 176.870 -0.123 0.000 1.076 335 L CA 1.827 56.621 54.840 -0.077 0.000 0.749 335 L CB -0.637 41.322 42.059 -0.167 0.000 0.893 335 L HN 0.244 nan 8.230 nan 0.000 0.432 336 H N -0.642 118.424 119.070 -0.007 0.000 2.357 336 H HA -0.039 4.516 4.556 -0.001 0.000 0.301 336 H C 2.324 177.630 175.328 -0.037 0.000 1.082 336 H CA 1.941 57.974 56.048 -0.024 0.000 1.342 336 H CB -0.131 29.603 29.762 -0.046 0.000 1.389 336 H HN 0.375 nan 8.280 nan 0.000 0.511 337 L N 0.038 121.283 121.223 0.036 0.000 2.056 337 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 337 L C 2.657 179.602 176.870 0.124 0.000 1.078 337 L CA 0.874 55.711 54.840 -0.005 0.000 0.749 337 L CB -0.354 41.536 42.059 -0.281 0.000 0.901 337 L HN 0.077 nan 8.230 nan 0.000 0.433 338 S N 0.019 115.787 115.700 0.112 0.000 2.382 338 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 338 S C 2.180 176.864 174.600 0.140 0.000 1.027 338 S CA 1.166 59.448 58.200 0.136 0.000 0.991 338 S CB -0.305 62.953 63.200 0.096 0.000 0.823 338 S HN 0.485 nan 8.310 nan 0.000 0.469 339 A N 1.055 123.927 122.820 0.086 0.000 2.019 339 A HA 0.163 4.482 4.320 -0.001 0.000 0.219 339 A C 2.115 179.786 177.584 0.145 0.000 1.164 339 A CA 1.521 53.602 52.037 0.073 0.000 0.644 339 A CB -0.621 18.396 19.000 0.028 0.000 0.805 339 A HN 0.511 nan 8.150 nan 0.000 0.449 340 A N -2.375 120.549 122.820 0.174 0.000 2.218 340 A HA 0.310 4.629 4.320 -0.001 0.000 0.209 340 A C 0.643 178.427 177.584 0.334 0.000 1.168 340 A CA -0.199 51.970 52.037 0.220 0.000 0.804 340 A CB -0.349 18.733 19.000 0.136 0.000 0.834 340 A HN 0.456 nan 8.150 nan 0.000 0.482 341 Y N 0.685 121.067 120.300 0.137 0.000 2.359 341 Y HA 0.307 4.856 4.550 -0.002 0.000 0.330 341 Y C -1.686 174.147 175.900 -0.112 0.000 1.143 341 Y CA -1.881 56.252 58.100 0.054 0.000 1.318 341 Y CB 0.953 39.443 38.460 0.050 0.000 1.234 341 Y HN 0.075 nan 8.280 nan 0.000 0.522 342 P HA -0.146 nan 4.420 nan 0.000 0.215 342 P C -0.483 176.496 177.300 -0.534 0.000 1.157 342 P CA 1.562 64.139 63.100 -0.872 0.000 0.868 342 P CB 0.209 31.478 31.700 -0.720 0.000 0.788 343 L N -0.905 120.080 121.223 -0.396 0.000 2.399 343 L HA 0.309 4.648 4.340 -0.001 0.000 0.265 343 L C 0.700 177.641 176.870 0.119 0.000 1.089 343 L CA -1.186 53.617 54.840 -0.063 0.000 0.802 343 L CB 0.219 42.305 42.059 0.045 0.000 1.180 343 L HN -0.212 nan 8.230 nan 0.000 0.454 344 E N 3.718 123.950 120.200 0.053 0.000 2.498 344 E HA 0.074 4.423 4.350 -0.001 0.000 0.252 344 E C -2.245 174.411 176.600 0.093 0.000 1.025 344 E CA -0.904 55.513 56.400 0.028 0.000 0.938 344 E CB 0.318 29.999 29.700 -0.031 0.000 0.947 344 E HN 0.189 nan 8.360 nan 0.000 0.478 345 P HA 0.373 nan 4.420 nan 0.000 0.304 345 P C -1.062 176.276 177.300 0.064 0.000 1.310 345 P CA -0.749 62.439 63.100 0.146 0.000 0.796 345 P CB 0.752 32.524 31.700 0.120 0.000 1.297 346 W N -0.662 120.786 121.300 0.247 0.000 2.915 346 W HA 0.530 5.189 4.660 -0.002 0.000 0.337 346 W C -0.907 175.765 176.519 0.254 0.000 1.102 346 W CA -0.545 56.983 57.345 0.304 0.000 1.224 346 W CB 1.945 31.718 29.460 0.521 0.000 1.416 346 W HN 0.133 nan 8.180 nan 0.000 0.503 347 L N 2.722 124.216 121.223 0.451 0.000 2.329 347 L HA 0.488 4.827 4.340 -0.001 0.000 0.279 347 L C -0.220 176.671 176.870 0.036 0.000 1.014 347 L CA -0.570 54.406 54.840 0.228 0.000 0.814 347 L CB 1.556 43.682 42.059 0.112 0.000 1.257 347 L HN 0.454 nan 8.230 nan 0.000 0.424 348 E N 3.836 123.985 120.200 -0.084 0.000 2.227 348 E HA 0.173 4.522 4.350 -0.001 0.000 0.282 348 E C -1.304 175.172 176.600 -0.205 0.000 1.015 348 E CA -0.522 55.586 56.400 -0.487 0.000 0.823 348 E CB 0.569 30.198 29.700 -0.119 0.000 1.081 348 E HN 0.679 nan 8.360 nan 0.000 0.396 349 H N 5.189 124.006 119.070 -0.422 0.000 2.459 349 H HA 0.358 4.913 4.556 -0.001 0.000 0.332 349 H C -1.626 173.514 175.328 -0.314 0.000 1.094 349 H CA -0.418 55.499 56.048 -0.219 0.000 1.224 349 H CB 0.449 30.110 29.762 -0.167 0.000 1.449 349 H HN 0.465 nan 8.280 nan 0.000 0.484 350 F N 2.301 121.656 119.950 -0.991 0.000 2.588 350 F HA 0.128 4.654 4.527 -0.001 0.000 0.310 350 F C 1.070 176.343 175.800 -0.879 0.000 1.082 350 F CA -0.727 56.755 58.000 -0.863 0.000 0.929 350 F CB 2.021 40.563 39.000 -0.765 0.000 1.254 350 F HN 0.585 nan 8.300 nan 0.000 0.455 351 E N 0.739 120.811 120.200 -0.214 0.000 2.481 351 E HA -0.029 4.320 4.350 -0.001 0.000 0.198 351 E C 0.925 177.678 176.600 0.255 0.000 1.027 351 E CA 0.202 56.636 56.400 0.057 0.000 0.900 351 E CB -0.093 29.744 29.700 0.228 0.000 0.993 351 E HN 0.658 nan 8.360 nan 0.000 0.482 352 W N 1.841 123.189 121.300 0.079 0.000 2.305 352 W HA -0.108 4.551 4.660 -0.001 0.000 0.308 352 W C 2.061 178.553 176.519 -0.045 0.000 1.226 352 W CA 0.865 58.236 57.345 0.044 0.000 1.253 352 W CB -0.921 28.592 29.460 0.088 0.000 1.146 352 W HN 0.099 nan 8.180 nan 0.000 0.507 353 L N 0.284 121.573 121.223 0.110 0.000 2.558 353 L HA -0.027 4.312 4.340 -0.001 0.000 0.225 353 L C 1.902 178.728 176.870 -0.072 0.000 1.128 353 L CA 0.149 54.945 54.840 -0.073 0.000 0.868 353 L CB -0.828 41.114 42.059 -0.194 0.000 1.006 353 L HN -0.070 nan 8.230 nan 0.000 0.454 354 N N 1.388 120.125 118.700 0.061 0.000 2.069 354 N HA -0.175 4.564 4.740 -0.001 0.000 0.196 354 N C -0.758 174.788 175.510 0.060 0.000 1.024 354 N CA 1.708 54.829 53.050 0.118 0.000 0.869 354 N CB -1.531 37.049 38.487 0.155 0.000 1.035 354 N HN 0.323 nan 8.380 nan 0.000 0.434 355 P HA -0.038 nan 4.420 nan 0.000 0.230 355 P C 1.293 178.510 177.300 -0.139 0.000 1.158 355 P CA 0.717 63.826 63.100 0.014 0.000 0.769 355 P CB -0.040 31.751 31.700 0.151 0.000 0.807 356 L N -2.238 118.772 121.223 -0.356 0.000 2.313 356 L HA 0.046 4.385 4.340 -0.001 0.000 0.214 356 L C 0.821 177.220 176.870 -0.785 0.000 1.119 356 L CA 0.704 55.129 54.840 -0.693 0.000 0.809 356 L CB -0.402 40.934 42.059 -1.204 0.000 0.933 356 L HN -0.132 nan 8.230 nan 0.000 0.449 357 F N -1.684 118.263 119.950 -0.004 0.000 2.598 357 F HA 0.356 4.883 4.527 -0.002 0.000 0.327 357 F C 1.171 177.032 175.800 0.101 0.000 1.057 357 F CA -1.115 56.930 58.000 0.076 0.000 0.957 357 F CB 0.401 39.493 39.000 0.153 0.000 1.278 357 F HN -0.261 nan 8.300 nan 0.000 0.484 358 N N 0.033 118.927 118.700 0.322 0.000 2.376 358 N HA -0.013 4.726 4.740 -0.001 0.000 0.177 358 N C -0.300 175.332 175.510 0.204 0.000 1.024 358 N CA 0.577 53.742 53.050 0.192 0.000 0.893 358 N CB 0.073 38.640 38.487 0.134 0.000 0.980 358 N HN 0.628 nan 8.380 nan 0.000 0.439 359 E N 0.752 121.124 120.200 0.287 0.000 2.242 359 E HA 0.306 4.655 4.350 -0.001 0.000 0.275 359 E C -0.236 176.564 176.600 0.334 0.000 1.002 359 E CA -0.452 56.074 56.400 0.210 0.000 0.841 359 E CB 1.076 30.800 29.700 0.040 0.000 1.109 359 E HN -0.065 nan 8.360 nan 0.000 0.394 360 Q N 1.202 121.138 119.800 0.227 0.000 2.345 360 Q HA 0.453 4.792 4.340 -0.001 0.000 0.268 360 Q C -0.488 175.639 176.000 0.212 0.000 1.054 360 Q CA -0.690 55.271 55.803 0.263 0.000 0.835 360 Q CB 1.914 30.765 28.738 0.189 0.000 1.339 360 Q HN 0.505 nan 8.270 nan 0.000 0.447 361 L N 1.039 122.417 121.223 0.259 0.000 2.395 361 L HA 0.226 4.565 4.340 -0.001 0.000 0.269 361 L C 0.793 177.762 176.870 0.164 0.000 1.133 361 L CA -0.236 54.725 54.840 0.202 0.000 0.812 361 L CB 0.548 42.750 42.059 0.238 0.000 1.125 361 L HN 0.582 nan 8.230 nan 0.000 0.452 362 E N 3.249 123.543 120.200 0.157 0.000 2.152 362 E HA 0.224 4.573 4.350 -0.001 0.000 0.285 362 E C -1.290 175.450 176.600 0.233 0.000 1.043 362 E CA -0.795 55.698 56.400 0.154 0.000 0.839 362 E CB 1.189 30.953 29.700 0.106 0.000 1.069 362 E HN 0.306 nan 8.360 nan 0.000 0.399 363 L N 6.067 127.391 121.223 0.169 0.000 2.280 363 L HA 0.467 4.807 4.340 -0.001 0.000 0.287 363 L C -0.947 176.025 176.870 0.170 0.000 1.023 363 L CA -0.153 54.788 54.840 0.168 0.000 0.819 363 L CB 0.916 43.011 42.059 0.060 0.000 1.212 363 L HN 0.621 nan 8.230 nan 0.000 0.420 364 R N 3.491 124.161 120.500 0.283 0.000 2.604 364 R HA 0.298 4.637 4.340 -0.001 0.000 0.270 364 R C -0.708 175.775 176.300 0.304 0.000 1.052 364 R CA -0.434 55.801 56.100 0.225 0.000 0.902 364 R CB 1.191 31.548 30.300 0.095 0.000 1.233 364 R HN 0.641 nan 8.270 nan 0.000 0.455 365 D N 2.418 122.932 120.400 0.189 0.000 2.751 365 D HA -0.168 4.471 4.640 -0.001 0.000 0.233 365 D C 0.702 177.092 176.300 0.150 0.000 1.149 365 D CA 2.490 56.595 54.000 0.175 0.000 0.682 365 D CB -0.971 39.956 40.800 0.211 0.000 1.068 365 D HN 1.057 nan 8.370 nan 0.000 0.429 366 G N -0.753 108.127 108.800 0.132 0.000 2.184 366 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.264 366 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.264 366 G C 0.416 175.328 174.900 0.019 0.000 0.975 366 G CA 0.626 45.777 45.100 0.084 0.000 0.642 366 G HN 0.680 nan 8.290 nan 0.000 0.536 367 R N -1.394 119.124 120.500 0.031 0.000 2.837 367 R HA 0.749 5.088 4.340 -0.001 0.000 0.271 367 R C -0.745 175.506 176.300 -0.083 0.000 0.993 367 R CA -1.168 54.854 56.100 -0.129 0.000 0.931 367 R CB 1.300 31.381 30.300 -0.365 0.000 1.206 367 R HN 0.130 nan 8.270 nan 0.000 0.474 368 M N 1.527 121.028 119.600 -0.165 0.000 2.180 368 M HA 0.331 4.811 4.480 -0.001 0.000 0.350 368 M C -1.683 174.504 176.300 -0.188 0.000 1.125 368 M CA -0.562 54.719 55.300 -0.032 0.000 1.031 368 M CB 0.799 33.401 32.600 0.004 0.000 1.623 368 M HN 0.417 nan 8.290 nan 0.000 0.451 369 W N 5.437 126.732 121.300 -0.009 0.000 2.438 369 W HA 0.551 5.210 4.660 -0.002 0.000 0.324 369 W C -0.535 175.961 176.519 -0.039 0.000 1.119 369 W CA -0.362 56.971 57.345 -0.020 0.000 1.221 369 W CB 0.404 29.857 29.460 -0.012 0.000 1.253 369 W HN 0.458 nan 8.180 nan 0.000 0.555 370 I N 3.555 124.195 120.570 0.117 0.000 2.396 370 I HA 0.067 4.236 4.170 -0.001 0.000 0.289 370 I C 0.988 177.162 176.117 0.096 0.000 1.056 370 I CA -0.294 61.023 61.300 0.029 0.000 1.365 370 I CB 0.302 38.299 38.000 -0.004 0.000 1.407 370 I HN 0.436 nan 8.210 nan 0.000 0.509 371 S N 3.729 119.457 115.700 0.048 0.000 2.634 371 S HA 0.068 4.537 4.470 -0.001 0.000 0.261 371 S C 0.753 175.387 174.600 0.057 0.000 1.271 371 S CA -0.464 57.759 58.200 0.037 0.000 0.985 371 S CB 1.028 64.207 63.200 -0.035 0.000 0.968 371 S HN 0.739 nan 8.310 nan 0.000 0.568 372 D N -0.769 119.656 120.400 0.041 0.000 2.339 372 D HA 0.012 4.651 4.640 -0.001 0.000 0.217 372 D C 0.350 176.692 176.300 0.069 0.000 1.050 372 D CA -0.174 53.868 54.000 0.070 0.000 0.856 372 D CB -0.323 40.510 40.800 0.056 0.000 0.922 372 D HN 0.435 nan 8.370 nan 0.000 0.518 373 R N 0.427 120.925 120.500 -0.003 0.000 2.643 373 R HA 0.176 4.515 4.340 -0.001 0.000 0.270 373 R C 0.184 176.529 176.300 0.075 0.000 1.061 373 R CA -0.099 55.958 56.100 -0.072 0.000 1.107 373 R CB 0.349 30.567 30.300 -0.138 0.000 0.999 373 R HN 0.357 nan 8.270 nan 0.000 0.460 374 H N 0.233 119.296 119.070 -0.012 0.000 2.707 374 H HA 0.161 4.716 4.556 -0.002 0.000 0.359 374 H C 1.329 176.641 175.328 -0.027 0.000 1.113 374 H CA 0.032 56.077 56.048 -0.004 0.000 1.422 374 H CB 0.866 30.641 29.762 0.023 0.000 1.443 374 H HN 0.854 nan 8.280 nan 0.000 0.591 375 G N 1.000 109.845 108.800 0.075 0.000 2.574 375 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.286 375 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.286 375 G C 0.924 175.722 174.900 -0.170 0.000 1.212 375 G CA 0.382 45.466 45.100 -0.027 0.000 0.979 375 G HN 0.561 nan 8.290 nan 0.000 0.557 376 L N 1.747 122.920 121.223 -0.083 0.000 2.201 376 L HA 0.264 4.603 4.340 -0.001 0.000 0.212 376 L C 2.493 179.401 176.870 0.063 0.000 1.105 376 L CA 1.421 56.267 54.840 0.010 0.000 0.775 376 L CB -0.681 41.496 42.059 0.196 0.000 0.913 376 L HN 2.130 nan 8.230 nan 0.000 0.440 377 G N -0.446 108.306 108.800 -0.079 0.000 2.149 377 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.235 377 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.235 377 G C -0.185 174.325 174.900 -0.651 0.000 1.018 377 G CA -0.297 44.613 45.100 -0.318 0.000 0.728 377 G HN 0.186 nan 8.290 nan 0.000 0.508 378 F N 0.179 120.101 119.950 -0.047 0.000 2.576 378 F HA 0.747 5.273 4.527 -0.002 0.000 0.313 378 F C 0.484 176.308 175.800 0.040 0.000 1.078 378 F CA -0.151 57.792 58.000 -0.096 0.000 0.921 378 F CB 2.403 41.093 39.000 -0.517 0.000 1.232 378 F HN 0.265 nan 8.300 nan 0.000 0.459 379 T N 0.151 114.898 114.554 0.323 0.000 2.876 379 T HA 0.702 5.051 4.350 -0.001 0.000 0.289 379 T C -0.706 174.209 174.700 0.358 0.000 1.014 379 T CA -0.926 61.339 62.100 0.274 0.000 0.986 379 T CB 1.198 70.167 68.868 0.167 0.000 1.021 379 T HN 0.509 nan 8.240 nan 0.000 0.458 380 L N 3.263 124.658 121.223 0.288 0.000 2.453 380 L HA 0.338 4.677 4.340 -0.001 0.000 0.272 380 L C 1.368 178.302 176.870 0.106 0.000 1.182 380 L CA -0.541 54.422 54.840 0.205 0.000 0.858 380 L CB 0.544 42.690 42.059 0.145 0.000 1.120 380 L HN 0.994 nan 8.230 nan 0.000 0.474 381 S N 0.983 116.697 115.700 0.023 0.000 2.645 381 S HA 0.091 4.560 4.470 -0.001 0.000 0.266 381 S C 0.778 175.335 174.600 -0.072 0.000 1.258 381 S CA -0.524 57.660 58.200 -0.027 0.000 0.990 381 S CB 1.615 64.764 63.200 -0.085 0.000 0.967 381 S HN 0.668 nan 8.310 nan 0.000 0.556 382 E N 0.294 120.440 120.200 -0.089 0.000 2.204 382 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 382 E C 1.940 178.420 176.600 -0.200 0.000 0.989 382 E CA 1.318 57.654 56.400 -0.107 0.000 0.824 382 E CB -0.390 29.254 29.700 -0.092 0.000 0.756 382 E HN 0.727 nan 8.360 nan 0.000 0.477 383 Q N 0.052 119.670 119.800 -0.303 0.000 2.119 383 Q HA 0.031 4.370 4.340 -0.001 0.000 0.201 383 Q C 1.925 177.591 176.000 -0.557 0.000 0.972 383 Q CA 1.841 57.289 55.803 -0.591 0.000 0.847 383 Q CB -0.620 27.657 28.738 -0.767 0.000 0.903 383 Q HN 0.331 nan 8.270 nan 0.000 0.433 384 A N 0.267 122.917 122.820 -0.283 0.000 1.933 384 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 384 A C 1.954 179.515 177.584 -0.038 0.000 1.175 384 A CA 1.357 53.333 52.037 -0.101 0.000 0.628 384 A CB -0.362 18.568 19.000 -0.116 0.000 0.814 384 A HN 0.223 nan 8.150 nan 0.000 0.444 385 R N -0.252 120.206 120.500 -0.071 0.000 2.073 385 R HA 0.013 4.353 4.340 -0.001 0.000 0.229 385 R C 2.146 178.429 176.300 -0.028 0.000 1.120 385 R CA 1.174 57.259 56.100 -0.025 0.000 0.967 385 R CB -0.673 29.613 30.300 -0.022 0.000 0.862 385 R HN 0.564 nan 8.270 nan 0.000 0.436 386 R N -0.548 119.884 120.500 -0.113 0.000 2.120 386 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 386 R C 1.622 177.944 176.300 0.036 0.000 1.123 386 R CA 0.966 57.002 56.100 -0.108 0.000 0.975 386 R CB -0.062 30.083 30.300 -0.258 0.000 0.866 386 R HN 0.266 nan 8.270 nan 0.000 0.446 387 W N 0.953 122.237 121.300 -0.027 0.000 3.180 387 W HA 0.119 4.778 4.660 -0.001 0.000 0.254 387 W C 0.203 176.722 176.519 -0.001 0.000 1.318 387 W CA -0.032 57.305 57.345 -0.014 0.000 1.608 387 W CB -0.408 29.030 29.460 -0.037 0.000 1.124 387 W HN -0.177 nan 8.180 nan 0.000 0.694 388 T N 1.364 116.025 114.554 0.179 0.000 2.870 388 T HA 0.064 4.413 4.350 -0.001 0.000 0.300 388 T C 1.180 175.929 174.700 0.082 0.000 0.989 388 T CA 0.401 62.554 62.100 0.088 0.000 1.139 388 T CB 1.566 70.461 68.868 0.044 0.000 0.920 388 T HN 0.119 nan 8.240 nan 0.000 0.537 389 Q N 1.853 121.691 119.800 0.063 0.000 2.423 389 Q HA 0.333 4.673 4.340 -0.001 0.000 0.231 389 Q C -0.036 175.955 176.000 -0.016 0.000 0.894 389 Q CA 0.453 56.293 55.803 0.062 0.000 0.938 389 Q CB 0.534 29.366 28.738 0.157 0.000 1.079 389 Q HN 0.532 nan 8.270 nan 0.000 0.552 390 L N -0.419 120.726 121.223 -0.129 0.000 2.409 390 L HA 0.624 4.963 4.340 -0.001 0.000 0.262 390 L C -0.605 176.159 176.870 -0.178 0.000 0.992 390 L CA -0.639 54.087 54.840 -0.189 0.000 0.817 390 L CB 2.569 44.378 42.059 -0.417 0.000 1.350 390 L HN -0.215 nan 8.230 nan 0.000 0.411 391 T N 0.588 115.165 114.554 0.039 0.000 2.840 391 T HA 0.719 5.068 4.350 -0.001 0.000 0.317 391 T C -1.669 173.135 174.700 0.172 0.000 1.401 391 T CA -0.422 61.760 62.100 0.137 0.000 1.028 391 T CB 1.384 70.298 68.868 0.076 0.000 1.317 391 T HN 0.936 nan 8.240 nan 0.000 0.495 392 C N 1.621 120.995 119.300 0.124 0.000 3.285 392 C HA 0.920 5.379 4.460 -0.001 0.000 0.325 392 C C -1.203 173.646 174.990 -0.235 0.000 1.304 392 C CA -0.866 58.107 59.018 -0.076 0.000 1.319 392 C CB 1.003 28.674 27.740 -0.115 0.000 1.640 392 C HN 1.002 nan 8.230 nan 0.000 0.477 393 E N 0.001 119.913 120.200 -0.481 0.000 2.369 393 E HA 0.784 5.133 4.350 -0.001 0.000 0.270 393 E C -1.740 174.353 176.600 -0.845 0.000 0.909 393 E CA -0.369 55.731 56.400 -0.500 0.000 0.775 393 E CB 2.432 32.059 29.700 -0.121 0.000 1.270 393 E HN 0.613 nan 8.360 nan 0.000 0.445 394 F N 0.187 120.003 119.950 -0.223 0.000 2.578 394 F HA 0.602 5.128 4.527 -0.001 0.000 0.311 394 F C 0.813 176.598 175.800 -0.026 0.000 1.094 394 F CA -0.168 57.768 58.000 -0.106 0.000 0.923 394 F CB 2.146 41.068 39.000 -0.130 0.000 1.230 394 F HN 0.726 nan 8.300 nan 0.000 0.450 395 G N 2.488 111.424 108.800 0.226 0.000 2.598 395 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.244 395 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.244 395 G C -1.235 173.870 174.900 0.341 0.000 1.302 395 G CA -0.163 45.084 45.100 0.246 0.000 0.903 395 G HN 1.060 nan 8.290 nan 0.000 0.575 396 K N -0.614 119.990 120.400 0.339 0.000 2.501 396 K HA 0.694 5.013 4.320 -0.001 0.000 0.252 396 K C -0.038 176.614 176.600 0.086 0.000 0.934 396 K CA -1.048 55.386 56.287 0.244 0.000 0.797 396 K CB 1.801 34.365 32.500 0.106 0.000 1.270 396 K HN 0.691 nan 8.250 nan 0.000 0.431 397 R N 2.981 123.306 120.500 -0.292 0.000 2.494 397 R HA 0.033 4.372 4.340 -0.001 0.000 0.291 397 R C -1.645 174.540 176.300 -0.192 0.000 0.953 397 R CA -0.714 55.081 56.100 -0.509 0.000 1.098 397 R CB -0.263 29.614 30.300 -0.706 0.000 0.911 397 R HN 0.583 nan 8.270 nan 0.000 0.407 398 P HA 0.000 nan 4.420 nan 0.000 0.216 398 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 398 P CB 0.000 31.695 31.700 -0.008 0.000 0.726