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 3bny_1_A DATA FIRST_RESID 13 DATA SEQUENCE SLEPPPSTFQ PLCHPLVEEV SKEVDGYFLQ HWNFPNEKAR KKFVAAGFSR DATA SEQUENCE VTCLYFPKAL DDRIHFACRL LTVLFLIDDL LEYMSFEEGS AYNEKLIPIS DATA SEQUENCE RGDVLPDRSI PVEYIIYDLW ESMRAHDREM ADEILEPVFL FMRAQTDRTR DATA SEQUENCE ARPMGLGGYL EYRERDVGKE LLAALMRFSM GLKLSPSELQ RVREIDANCS DATA SEQUENCE KHLSVVNDIY SYEKELYXXX XXXXXXXXLC TSVQILAQEA DVTAEAAKRV DATA SEQUENCE LFVMCREWEL RHQLLVARLS AEGLETPGLA AYVEGLEYQM SGNELWSQTT DATA SEQUENCE LRYSV 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.629 174.600 0.048 0.000 1.055 13 S CA 0.000 58.220 58.200 0.034 0.000 1.107 13 S CB 0.000 63.214 63.200 0.023 0.000 0.593 14 L N 2.498 123.739 121.223 0.031 0.000 2.794 14 L HA -0.051 4.301 4.340 0.019 0.000 0.613 14 L C -1.073 175.826 176.870 0.049 0.000 1.002 14 L CA 1.066 55.929 54.840 0.039 0.000 1.323 14 L CB -1.339 40.748 42.059 0.047 0.000 1.787 14 L HN 0.547 nan 8.230 nan 0.000 0.859 15 E N 6.820 127.014 120.200 -0.010 0.000 2.146 15 E HA 0.543 4.904 4.350 0.019 0.000 0.282 15 E C -2.163 174.320 176.600 -0.194 0.000 0.989 15 E CA -1.781 54.584 56.400 -0.058 0.000 0.799 15 E CB 0.650 30.312 29.700 -0.065 0.000 1.088 15 E HN 0.433 nan 8.360 nan 0.000 0.397 16 P HA 0.059 nan 4.420 nan 0.000 0.268 16 P C -2.308 174.647 177.300 -0.575 0.000 1.205 16 P CA -0.877 61.717 63.100 -0.844 0.000 0.771 16 P CB -0.006 31.341 31.700 -0.588 0.000 0.858 17 P HA 0.240 nan 4.420 nan 0.000 0.274 17 P C -2.540 174.616 177.300 -0.241 0.000 1.256 17 P CA -1.487 61.419 63.100 -0.322 0.000 0.795 17 P CB -0.804 30.745 31.700 -0.253 0.000 1.038 18 P HA 0.137 nan 4.420 nan 0.000 0.267 18 P C -0.257 176.983 177.300 -0.101 0.000 1.200 18 P CA 0.435 63.473 63.100 -0.103 0.000 0.772 18 P CB 0.320 31.974 31.700 -0.076 0.000 0.855 19 S N -0.197 115.459 115.700 -0.073 0.000 2.541 19 S HA 0.421 4.903 4.470 0.019 0.000 0.271 19 S C 0.616 175.191 174.600 -0.042 0.000 1.133 19 S CA -0.234 57.912 58.200 -0.090 0.000 0.876 19 S CB 0.784 63.944 63.200 -0.066 0.000 1.105 19 S HN 0.488 nan 8.310 nan 0.000 0.470 20 T N 0.887 115.400 114.554 -0.068 0.000 3.107 20 T HA 0.387 4.748 4.350 0.019 0.000 0.249 20 T C 0.428 175.284 174.700 0.260 0.000 1.096 20 T CA -0.114 62.026 62.100 0.067 0.000 1.012 20 T CB -0.538 68.376 68.868 0.077 0.000 0.977 20 T HN 0.483 nan 8.240 nan 0.000 0.527 21 F N 2.184 122.113 119.950 -0.035 0.000 2.408 21 F HA 0.541 5.079 4.527 0.019 0.000 0.325 21 F C 0.495 176.267 175.800 -0.046 0.000 1.082 21 F CA -1.542 56.402 58.000 -0.093 0.000 1.032 21 F CB 1.157 40.076 39.000 -0.136 0.000 1.259 21 F HN 0.165 nan 8.300 nan 0.000 0.503 22 Q N 1.551 121.431 119.800 0.134 0.000 2.340 22 Q HA 0.465 4.816 4.340 0.019 0.000 0.276 22 Q C -3.197 172.894 176.000 0.152 0.000 1.048 22 Q CA -2.241 53.640 55.803 0.129 0.000 0.832 22 Q CB 2.521 31.334 28.738 0.125 0.000 1.373 22 Q HN 0.166 nan 8.270 nan 0.000 0.409 23 P HA 0.269 nan 4.420 nan 0.000 0.274 23 P C -1.229 176.153 177.300 0.136 0.000 1.231 23 P CA -0.361 62.814 63.100 0.125 0.000 0.790 23 P CB 0.936 32.674 31.700 0.063 0.000 0.951 24 L N 2.162 123.449 121.223 0.107 0.000 2.472 24 L HA 0.507 4.859 4.340 0.019 0.000 0.260 24 L C -1.445 175.396 176.870 -0.048 0.000 0.963 24 L CA -0.586 54.244 54.840 -0.017 0.000 0.829 24 L CB 1.864 43.790 42.059 -0.221 0.000 1.348 24 L HN 0.514 nan 8.230 nan 0.000 0.408 25 C N 2.897 122.167 119.300 -0.049 0.000 2.435 25 C HA 0.508 4.980 4.460 0.019 0.000 0.333 25 C C -0.132 174.853 174.990 -0.009 0.000 1.202 25 C CA -0.583 58.429 59.018 -0.010 0.000 1.830 25 C CB 0.901 28.645 27.740 0.007 0.000 2.326 25 C HN 0.881 nan 8.230 nan 0.000 0.507 26 H N 4.057 123.110 119.070 -0.029 0.000 2.928 26 H HA 0.129 4.696 4.556 0.019 0.000 0.338 26 H C -1.556 173.759 175.328 -0.021 0.000 1.047 26 H CA -0.339 55.697 56.048 -0.020 0.000 1.435 26 H CB 1.341 31.114 29.762 0.019 0.000 1.428 26 H HN 0.500 nan 8.280 nan 0.000 0.590 27 P HA -0.143 nan 4.420 nan 0.000 0.216 27 P C 1.230 178.599 177.300 0.114 0.000 1.150 27 P CA 1.222 64.304 63.100 -0.031 0.000 0.843 27 P CB 0.187 31.812 31.700 -0.125 0.000 0.787 28 L N -1.294 120.129 121.223 0.333 0.000 2.627 28 L HA 0.060 4.412 4.340 0.019 0.000 0.232 28 L C 2.165 179.100 176.870 0.108 0.000 1.150 28 L CA -0.023 54.931 54.840 0.191 0.000 0.917 28 L CB -0.608 41.554 42.059 0.171 0.000 1.104 28 L HN -0.107 nan 8.230 nan 0.000 0.445 29 V N 0.558 120.544 119.914 0.119 0.000 2.317 29 V HA -0.316 3.816 4.120 0.019 0.000 0.251 29 V C 2.507 178.615 176.094 0.022 0.000 1.065 29 V CA 2.119 64.452 62.300 0.056 0.000 1.049 29 V CB 0.025 31.879 31.823 0.052 0.000 0.651 29 V HN 0.534 nan 8.190 nan 0.000 0.450 30 E N -0.082 120.130 120.200 0.020 0.000 2.031 30 E HA -0.231 4.130 4.350 0.019 0.000 0.193 30 E C 2.110 178.714 176.600 0.008 0.000 0.994 30 E CA 1.847 58.251 56.400 0.007 0.000 0.800 30 E CB -0.420 29.283 29.700 0.005 0.000 0.752 30 E HN 0.759 nan 8.360 nan 0.000 0.447 31 E N 0.536 120.743 120.200 0.010 0.000 2.047 31 E HA -0.103 4.258 4.350 0.019 0.000 0.191 31 E C 2.318 178.918 176.600 0.001 0.000 0.987 31 E CA 0.907 57.309 56.400 0.004 0.000 0.799 31 E CB -0.369 29.331 29.700 -0.001 0.000 0.752 31 E HN 0.034 nan 8.360 nan 0.000 0.449 32 V N 0.505 120.417 119.914 -0.004 0.000 2.343 32 V HA -0.267 3.864 4.120 0.019 0.000 0.247 32 V C 2.348 178.459 176.094 0.028 0.000 1.051 32 V CA 1.882 64.180 62.300 -0.004 0.000 1.036 32 V CB -0.772 31.036 31.823 -0.025 0.000 0.654 32 V HN 0.260 nan 8.190 nan 0.000 0.451 33 S N -0.415 115.297 115.700 0.020 0.000 2.359 33 S HA -0.281 4.200 4.470 0.019 0.000 0.224 33 S C 2.091 176.721 174.600 0.049 0.000 1.035 33 S CA 2.127 60.339 58.200 0.020 0.000 1.018 33 S CB -0.230 62.961 63.200 -0.015 0.000 0.876 33 S HN 0.639 nan 8.310 nan 0.000 0.448 34 K N 0.767 121.191 120.400 0.039 0.000 2.026 34 K HA -0.119 4.212 4.320 0.019 0.000 0.208 34 K C 2.371 179.029 176.600 0.096 0.000 1.048 34 K CA 1.549 57.871 56.287 0.057 0.000 0.929 34 K CB -0.254 32.267 32.500 0.035 0.000 0.713 34 K HN 0.492 nan 8.250 nan 0.000 0.439 35 E N 0.760 121.006 120.200 0.078 0.000 2.051 35 E HA -0.189 4.172 4.350 0.019 0.000 0.192 35 E C 1.917 178.623 176.600 0.177 0.000 0.991 35 E CA 1.481 57.934 56.400 0.088 0.000 0.799 35 E CB 0.165 29.871 29.700 0.011 0.000 0.748 35 E HN 0.067 nan 8.360 nan 0.000 0.449 36 V N 1.534 121.569 119.914 0.201 0.000 2.453 36 V HA -0.176 3.955 4.120 0.019 0.000 0.247 36 V C 1.941 178.360 176.094 0.542 0.000 1.048 36 V CA 1.783 64.295 62.300 0.353 0.000 1.049 36 V CB -0.465 31.537 31.823 0.299 0.000 0.672 36 V HN 0.208 nan 8.190 nan 0.000 0.457 37 D N 0.941 121.574 120.400 0.388 0.000 2.117 37 D HA -0.116 4.535 4.640 0.019 0.000 0.197 37 D C 2.233 178.823 176.300 0.483 0.000 0.987 37 D CA 1.682 55.960 54.000 0.463 0.000 0.829 37 D CB -0.519 40.409 40.800 0.214 0.000 0.961 37 D HN 0.444 nan 8.370 nan 0.000 0.460 38 G N -0.506 108.491 108.800 0.330 0.000 2.422 38 G HA2 -0.312 3.659 3.960 0.019 0.000 0.218 38 G HA3 -0.312 3.659 3.960 0.019 0.000 0.218 38 G C 1.620 176.695 174.900 0.291 0.000 1.146 38 G CA 0.700 45.955 45.100 0.257 0.000 0.769 38 G HN 0.300 nan 8.290 nan 0.000 0.547 39 Y N 0.702 121.148 120.300 0.245 0.000 2.128 39 Y HA -0.105 4.455 4.550 0.016 0.000 0.284 39 Y C 2.386 178.396 175.900 0.184 0.000 1.154 39 Y CA 1.692 59.913 58.100 0.202 0.000 1.149 39 Y CB -0.339 38.181 38.460 0.100 0.000 0.976 39 Y HN 0.177 nan 8.280 nan 0.000 0.505 40 F N -0.432 119.765 119.950 0.412 0.000 2.186 40 F HA -0.172 4.368 4.527 0.021 0.000 0.299 40 F C 2.196 178.196 175.800 0.333 0.000 1.090 40 F CA 1.198 59.394 58.000 0.326 0.000 1.307 40 F CB -0.611 38.570 39.000 0.302 0.000 1.019 40 F HN 0.009 nan 8.300 nan 0.000 0.489 41 L N -0.275 121.204 121.223 0.427 0.000 2.131 41 L HA -0.244 4.107 4.340 0.019 0.000 0.210 41 L C 2.482 179.453 176.870 0.170 0.000 1.092 41 L CA 1.469 56.478 54.840 0.282 0.000 0.759 41 L CB -0.591 41.573 42.059 0.175 0.000 0.903 41 L HN 0.260 nan 8.230 nan 0.000 0.435 42 Q N -1.180 118.634 119.800 0.023 0.000 2.163 42 Q HA -0.139 4.212 4.340 0.019 0.000 0.198 42 Q C 1.989 177.779 176.000 -0.351 0.000 0.954 42 Q CA 1.031 56.711 55.803 -0.207 0.000 0.851 42 Q CB 0.228 28.735 28.738 -0.384 0.000 0.928 42 Q HN 0.562 nan 8.270 nan 0.000 0.459 43 H N -1.605 117.399 119.070 -0.109 0.000 2.460 43 H HA 0.010 4.576 4.556 0.017 0.000 0.297 43 H C 0.086 175.378 175.328 -0.060 0.000 1.023 43 H CA -0.120 55.854 56.048 -0.122 0.000 1.321 43 H CB -0.218 29.325 29.762 -0.364 0.000 1.455 43 H HN 0.312 nan 8.280 nan 0.000 0.539 44 W N 3.958 125.221 121.300 -0.061 0.000 2.322 44 W HA -0.048 4.622 4.660 0.016 0.000 0.328 44 W C 0.231 176.594 176.519 -0.260 0.000 1.395 44 W CA -0.217 56.997 57.345 -0.220 0.000 1.267 44 W CB 0.205 29.438 29.460 -0.377 0.000 1.259 44 W HN 0.100 nan 8.180 nan 0.000 0.560 45 N N 5.857 124.113 118.700 -0.740 0.000 2.605 45 N HA 0.063 4.815 4.740 0.019 0.000 0.258 45 N C -1.238 174.044 175.510 -0.379 0.000 1.156 45 N CA -0.007 52.787 53.050 -0.428 0.000 1.008 45 N CB -0.626 37.623 38.487 -0.397 0.000 1.354 45 N HN 0.119 nan 8.380 nan 0.000 0.509 46 F N 3.134 123.093 119.950 0.013 0.000 2.427 46 F HA 0.304 4.841 4.527 0.017 0.000 0.352 46 F C -0.702 175.119 175.800 0.034 0.000 1.100 46 F CA -1.672 56.388 58.000 0.101 0.000 1.191 46 F CB 0.819 39.903 39.000 0.140 0.000 1.128 46 F HN 0.421 nan 8.300 nan 0.000 0.533 47 P HA -0.149 nan 4.420 nan 0.000 0.210 47 P C -0.402 176.958 177.300 0.099 0.000 1.185 47 P CA 1.451 64.607 63.100 0.093 0.000 0.924 47 P CB 0.120 31.859 31.700 0.065 0.000 0.786 48 N N -1.960 116.810 118.700 0.117 0.000 2.890 48 N HA 0.094 4.845 4.740 0.019 0.000 0.317 48 N C 0.790 176.351 175.510 0.085 0.000 1.355 48 N CA -0.602 52.498 53.050 0.083 0.000 0.803 48 N CB 1.140 39.662 38.487 0.058 0.000 1.465 48 N HN -0.178 nan 8.380 nan 0.000 0.591 49 E N 0.697 120.927 120.200 0.050 0.000 2.051 49 E HA -0.190 4.171 4.350 0.019 0.000 0.192 49 E C 1.392 178.006 176.600 0.023 0.000 0.991 49 E CA 1.422 57.839 56.400 0.027 0.000 0.799 49 E CB -0.150 29.560 29.700 0.017 0.000 0.748 49 E HN 0.544 nan 8.360 nan 0.000 0.449 50 K N 0.888 121.310 120.400 0.036 0.000 2.071 50 K HA -0.227 4.105 4.320 0.019 0.000 0.217 50 K C 1.924 178.559 176.600 0.058 0.000 1.054 50 K CA 2.077 58.389 56.287 0.041 0.000 0.937 50 K CB -0.817 31.713 32.500 0.050 0.000 0.719 50 K HN 0.144 nan 8.250 nan 0.000 0.454 51 A N 0.634 123.514 122.820 0.100 0.000 1.917 51 A HA -0.239 4.093 4.320 0.019 0.000 0.219 51 A C 2.147 179.750 177.584 0.032 0.000 1.182 51 A CA 2.118 54.261 52.037 0.177 0.000 0.633 51 A CB -0.576 18.628 19.000 0.339 0.000 0.819 51 A HN 0.438 nan 8.150 nan 0.000 0.448 52 R N -0.449 119.966 120.500 -0.141 0.000 2.115 52 R HA -0.084 4.268 4.340 0.019 0.000 0.230 52 R C 2.101 178.340 176.300 -0.101 0.000 1.111 52 R CA 1.476 57.381 56.100 -0.325 0.000 0.976 52 R CB -0.228 29.918 30.300 -0.257 0.000 0.870 52 R HN 0.553 nan 8.270 nan 0.000 0.445 53 K N 0.589 120.965 120.400 -0.041 0.000 2.103 53 K HA -0.106 4.225 4.320 0.019 0.000 0.204 53 K C 2.058 178.644 176.600 -0.023 0.000 1.052 53 K CA 0.902 57.173 56.287 -0.027 0.000 0.945 53 K CB -0.004 32.487 32.500 -0.015 0.000 0.722 53 K HN 0.036 nan 8.250 nan 0.000 0.443 54 K N 0.662 121.074 120.400 0.020 0.000 2.025 54 K HA -0.147 4.184 4.320 0.019 0.000 0.207 54 K C 2.051 178.662 176.600 0.018 0.000 1.049 54 K CA 1.080 57.386 56.287 0.031 0.000 0.933 54 K CB -0.152 32.409 32.500 0.103 0.000 0.714 54 K HN -0.003 nan 8.250 nan 0.000 0.438 55 F N 1.415 121.328 119.950 -0.062 0.000 2.069 55 F HA -0.230 4.308 4.527 0.018 0.000 0.298 55 F C 1.808 177.504 175.800 -0.173 0.000 1.113 55 F CA 1.468 59.438 58.000 -0.049 0.000 1.214 55 F CB -0.492 38.464 39.000 -0.074 0.000 0.978 55 F HN -0.196 nan 8.300 nan 0.000 0.474 56 V N 0.559 120.334 119.914 -0.231 0.000 2.407 56 V HA -0.286 3.845 4.120 0.019 0.000 0.248 56 V C 2.735 178.617 176.094 -0.355 0.000 1.055 56 V CA 1.672 63.778 62.300 -0.322 0.000 1.049 56 V CB -1.630 30.121 31.823 -0.120 0.000 0.662 56 V HN 0.511 nan 8.190 nan 0.000 0.455 57 A N 0.127 122.786 122.820 -0.269 0.000 1.933 57 A HA -0.098 4.233 4.320 0.019 0.000 0.218 57 A C 2.422 179.779 177.584 -0.378 0.000 1.175 57 A CA 1.917 53.803 52.037 -0.252 0.000 0.628 57 A CB -0.722 18.180 19.000 -0.163 0.000 0.814 57 A HN 0.572 nan 8.150 nan 0.000 0.444 58 A N -0.938 121.555 122.820 -0.545 0.000 2.019 58 A HA 0.297 4.628 4.320 0.019 0.000 0.219 58 A C 1.950 178.945 177.584 -0.981 0.000 1.164 58 A CA 1.417 52.959 52.037 -0.826 0.000 0.644 58 A CB -1.413 16.843 19.000 -1.241 0.000 0.805 58 A HN 1.977 nan 8.150 nan 0.000 0.449 59 G N -1.158 107.099 108.800 -0.904 0.000 2.386 59 G HA2 -0.289 3.682 3.960 0.019 0.000 0.295 59 G HA3 -0.289 3.682 3.960 0.019 0.000 0.295 59 G C 0.329 174.873 174.900 -0.595 0.000 0.979 59 G CA 0.415 45.131 45.100 -0.640 0.000 1.193 59 G HN 0.467 nan 8.290 nan 0.000 0.508 60 F N 0.503 120.196 119.950 -0.427 0.000 2.250 60 F HA -0.125 4.413 4.527 0.018 0.000 0.301 60 F C 2.727 178.415 175.800 -0.187 0.000 1.077 60 F CA 1.475 59.254 58.000 -0.368 0.000 1.348 60 F CB -0.095 38.681 39.000 -0.374 0.000 1.040 60 F HN 0.395 nan 8.300 nan 0.000 0.509 61 S N -0.231 115.454 115.700 -0.026 0.000 2.406 61 S HA -0.094 4.387 4.470 0.019 0.000 0.228 61 S C 1.960 176.551 174.600 -0.015 0.000 1.020 61 S CA 0.724 58.928 58.200 0.006 0.000 0.965 61 S CB -0.177 63.032 63.200 0.014 0.000 0.798 61 S HN 0.353 nan 8.310 nan 0.000 0.488 62 R N 0.539 121.003 120.500 -0.061 0.000 2.090 62 R HA 0.015 4.366 4.340 0.019 0.000 0.228 62 R C 2.167 178.471 176.300 0.007 0.000 1.110 62 R CA 0.986 57.064 56.100 -0.036 0.000 0.973 62 R CB -0.626 29.630 30.300 -0.072 0.000 0.869 62 R HN 0.236 nan 8.270 nan 0.000 0.440 63 V N 0.910 120.830 119.914 0.009 0.000 2.261 63 V HA -0.265 3.866 4.120 0.019 0.000 0.246 63 V C 2.185 178.325 176.094 0.077 0.000 1.047 63 V CA 2.311 64.671 62.300 0.100 0.000 1.015 63 V CB -0.658 31.201 31.823 0.061 0.000 0.642 63 V HN 0.395 nan 8.190 nan 0.000 0.446 64 T N -1.069 113.481 114.554 -0.006 0.000 2.699 64 T HA -0.271 4.090 4.350 0.019 0.000 0.268 64 T C 1.817 176.477 174.700 -0.067 0.000 1.036 64 T CA 2.022 64.060 62.100 -0.104 0.000 1.147 64 T CB -0.569 68.303 68.868 0.007 0.000 0.862 64 T HN 0.555 nan 8.240 nan 0.000 0.446 65 C N 0.700 120.016 119.300 0.025 0.000 2.456 65 C HA 0.198 4.669 4.460 0.019 0.000 0.279 65 C C 2.471 177.501 174.990 0.066 0.000 1.427 65 C CA -0.194 58.872 59.018 0.081 0.000 1.778 65 C CB -1.291 26.500 27.740 0.086 0.000 1.842 65 C HN 0.458 nan 8.230 nan 0.000 0.531 66 L N -0.698 120.541 121.223 0.027 0.000 2.162 66 L HA 0.064 4.415 4.340 0.019 0.000 0.205 66 L C 1.984 178.773 176.870 -0.134 0.000 1.086 66 L CA 1.900 56.722 54.840 -0.030 0.000 0.778 66 L CB -0.853 41.193 42.059 -0.022 0.000 0.928 66 L HN 0.324 nan 8.230 nan 0.000 0.446 67 Y N -1.149 119.003 120.300 -0.247 0.000 2.337 67 Y HA 0.044 4.605 4.550 0.018 0.000 0.293 67 Y C 0.840 176.627 175.900 -0.188 0.000 1.123 67 Y CA 1.079 58.947 58.100 -0.386 0.000 1.201 67 Y CB -0.033 37.912 38.460 -0.858 0.000 1.011 67 Y HN 0.051 nan 8.280 nan 0.000 0.545 68 F N 0.956 121.004 119.950 0.163 0.000 2.627 68 F HA 0.307 4.844 4.527 0.018 0.000 0.329 68 F C -1.769 174.102 175.800 0.119 0.000 1.378 68 F CA -1.922 56.148 58.000 0.117 0.000 1.134 68 F CB 0.679 39.742 39.000 0.106 0.000 1.229 68 F HN -0.088 nan 8.300 nan 0.000 0.537 69 P HA -0.156 nan 4.420 nan 0.000 0.228 69 P C 0.693 177.966 177.300 -0.046 0.000 1.151 69 P CA 1.170 64.299 63.100 0.048 0.000 0.770 69 P CB 0.286 31.898 31.700 -0.147 0.000 0.786 70 K N -0.673 119.739 120.400 0.021 0.000 2.399 70 K HA 0.324 4.655 4.320 0.019 0.000 0.204 70 K C 0.979 177.627 176.600 0.081 0.000 1.023 70 K CA -0.383 55.889 56.287 -0.026 0.000 1.127 70 K CB 0.529 33.005 32.500 -0.039 0.000 0.856 70 K HN 0.040 nan 8.250 nan 0.000 0.514 71 A N 1.269 124.227 122.820 0.230 0.000 2.448 71 A HA 0.197 4.529 4.320 0.019 0.000 0.239 71 A C 0.350 178.073 177.584 0.232 0.000 1.080 71 A CA -0.190 51.964 52.037 0.195 0.000 0.779 71 A CB 0.082 19.202 19.000 0.200 0.000 1.026 71 A HN 0.294 nan 8.150 nan 0.000 0.499 72 L N 0.928 122.219 121.223 0.114 0.000 2.439 72 L HA 0.087 4.438 4.340 0.019 0.000 0.269 72 L C 0.825 177.789 176.870 0.156 0.000 1.179 72 L CA -0.521 54.385 54.840 0.110 0.000 0.828 72 L CB 0.337 42.421 42.059 0.042 0.000 1.106 72 L HN 0.766 nan 8.230 nan 0.000 0.467 73 D N 0.981 121.482 120.400 0.168 0.000 2.149 73 D HA -0.189 4.463 4.640 0.019 0.000 0.198 73 D C 1.261 177.598 176.300 0.063 0.000 0.990 73 D CA 1.551 55.642 54.000 0.151 0.000 0.839 73 D CB -0.039 40.835 40.800 0.123 0.000 0.948 73 D HN 0.660 nan 8.370 nan 0.000 0.460 74 D N -0.638 119.806 120.400 0.072 0.000 2.328 74 D HA -0.018 4.633 4.640 0.019 0.000 0.221 74 D C 1.304 177.627 176.300 0.039 0.000 1.072 74 D CA 0.087 54.127 54.000 0.067 0.000 0.850 74 D CB -0.032 40.857 40.800 0.150 0.000 0.922 74 D HN 0.156 nan 8.370 nan 0.000 0.516 75 R N -0.702 119.816 120.500 0.030 0.000 2.453 75 R HA 0.217 4.568 4.340 0.019 0.000 0.233 75 R C 1.671 177.988 176.300 0.028 0.000 0.895 75 R CA -0.311 55.835 56.100 0.078 0.000 1.028 75 R CB 0.057 30.345 30.300 -0.021 0.000 1.255 75 R HN 0.017 nan 8.270 nan 0.000 0.571 76 I N 2.589 123.129 120.570 -0.049 0.000 2.335 76 I HA -0.295 3.886 4.170 0.019 0.000 0.251 76 I C 2.425 178.497 176.117 -0.074 0.000 1.129 76 I CA 1.752 62.991 61.300 -0.101 0.000 1.402 76 I CB -0.344 37.404 38.000 -0.420 0.000 1.069 76 I HN 0.256 nan 8.210 nan 0.000 0.424 77 H N -0.654 118.279 119.070 -0.229 0.000 2.457 77 H HA -0.150 4.417 4.556 0.019 0.000 0.294 77 H C 2.019 177.223 175.328 -0.206 0.000 1.064 77 H CA 1.592 57.493 56.048 -0.246 0.000 1.330 77 H CB -1.327 28.224 29.762 -0.352 0.000 1.395 77 H HN 0.423 nan 8.280 nan 0.000 0.541 78 F N 1.705 121.233 119.950 -0.703 0.000 2.186 78 F HA -0.026 4.510 4.527 0.014 0.000 0.299 78 F C 3.061 178.695 175.800 -0.276 0.000 1.090 78 F CA 0.941 58.623 58.000 -0.530 0.000 1.307 78 F CB -0.162 38.596 39.000 -0.404 0.000 1.019 78 F HN 0.337 nan 8.300 nan 0.000 0.489 79 A N -0.893 121.952 122.820 0.043 0.000 1.897 79 A HA -0.151 4.180 4.320 0.019 0.000 0.215 79 A C 2.165 179.799 177.584 0.083 0.000 1.181 79 A CA 1.506 53.593 52.037 0.083 0.000 0.620 79 A CB -1.398 17.734 19.000 0.220 0.000 0.821 79 A HN 0.476 nan 8.150 nan 0.000 0.443 80 C N -0.874 118.467 119.300 0.069 0.000 2.440 80 C HA -0.035 4.436 4.460 0.019 0.000 0.278 80 C C 2.842 177.883 174.990 0.085 0.000 1.295 80 C CA 1.012 60.077 59.018 0.077 0.000 1.738 80 C CB -1.331 26.455 27.740 0.077 0.000 1.987 80 C HN 0.592 nan 8.230 nan 0.000 0.492 81 R N 0.039 120.595 120.500 0.093 0.000 2.090 81 R HA -0.039 4.312 4.340 0.019 0.000 0.228 81 R C 2.081 178.449 176.300 0.113 0.000 1.110 81 R CA 0.890 57.113 56.100 0.205 0.000 0.973 81 R CB -0.448 29.937 30.300 0.142 0.000 0.869 81 R HN 0.373 nan 8.270 nan 0.000 0.440 82 L N 0.957 122.169 121.223 -0.019 0.000 2.027 82 L HA -0.090 4.261 4.340 0.019 0.000 0.206 82 L C 1.891 178.707 176.870 -0.090 0.000 1.074 82 L CA 1.670 56.459 54.840 -0.085 0.000 0.745 82 L CB -0.367 41.564 42.059 -0.213 0.000 0.898 82 L HN 0.132 nan 8.230 nan 0.000 0.433 83 L N -1.306 119.863 121.223 -0.090 0.000 2.093 83 L HA -0.191 4.160 4.340 0.019 0.000 0.208 83 L C 2.340 179.154 176.870 -0.093 0.000 1.085 83 L CA 1.560 56.310 54.840 -0.149 0.000 0.755 83 L CB -1.085 40.937 42.059 -0.062 0.000 0.904 83 L HN 0.305 nan 8.230 nan 0.000 0.435 84 T N -0.455 114.042 114.554 -0.094 0.000 2.652 84 T HA -0.210 4.151 4.350 0.019 0.000 0.267 84 T C 1.904 176.292 174.700 -0.521 0.000 1.039 84 T CA 1.589 63.498 62.100 -0.317 0.000 1.153 84 T CB -0.275 68.303 68.868 -0.483 0.000 0.863 84 T HN 0.131 nan 8.240 nan 0.000 0.428 85 V N 1.080 120.774 119.914 -0.366 0.000 2.515 85 V HA -0.040 4.091 4.120 0.019 0.000 0.250 85 V C 2.256 178.254 176.094 -0.159 0.000 1.058 85 V CA 1.379 63.548 62.300 -0.218 0.000 1.064 85 V CB -0.471 31.470 31.823 0.198 0.000 0.675 85 V HN 0.468 nan 8.190 nan 0.000 0.461 86 L N -1.469 119.668 121.223 -0.144 0.000 2.093 86 L HA -0.138 4.213 4.340 0.019 0.000 0.208 86 L C 2.334 179.071 176.870 -0.221 0.000 1.085 86 L CA 1.802 56.566 54.840 -0.126 0.000 0.755 86 L CB -0.529 41.404 42.059 -0.209 0.000 0.904 86 L HN 0.307 nan 8.230 nan 0.000 0.435 87 F N -0.125 119.589 119.950 -0.394 0.000 2.146 87 F HA -0.226 4.312 4.527 0.018 0.000 0.298 87 F C 2.325 177.868 175.800 -0.429 0.000 1.096 87 F CA 1.097 58.775 58.000 -0.537 0.000 1.275 87 F CB -0.126 38.100 39.000 -1.289 0.000 1.008 87 F HN -0.059 nan 8.300 nan 0.000 0.480 88 L N -0.287 120.742 121.223 -0.323 0.000 2.017 88 L HA -0.246 4.105 4.340 0.019 0.000 0.208 88 L C 2.307 179.157 176.870 -0.032 0.000 1.073 88 L CA 1.289 55.951 54.840 -0.297 0.000 0.745 88 L CB -0.653 40.842 42.059 -0.941 0.000 0.894 88 L HN 0.154 nan 8.230 nan 0.000 0.432 89 I N -0.101 120.477 120.570 0.012 0.000 2.226 89 I HA -0.318 3.863 4.170 0.019 0.000 0.245 89 I C 2.199 178.345 176.117 0.048 0.000 1.100 89 I CA 1.519 62.906 61.300 0.144 0.000 1.374 89 I CB -0.384 37.758 38.000 0.237 0.000 1.057 89 I HN 0.314 nan 8.210 nan 0.000 0.413 90 D N 1.130 121.545 120.400 0.025 0.000 2.126 90 D HA -0.301 4.350 4.640 0.019 0.000 0.190 90 D C 1.955 178.266 176.300 0.018 0.000 1.001 90 D CA 1.820 55.829 54.000 0.014 0.000 0.841 90 D CB -0.101 40.717 40.800 0.031 0.000 0.949 90 D HN 0.252 nan 8.370 nan 0.000 0.446 91 D N -0.331 120.113 120.400 0.073 0.000 2.104 91 D HA -0.151 4.500 4.640 0.019 0.000 0.194 91 D C 2.390 178.746 176.300 0.094 0.000 0.994 91 D CA 0.801 54.862 54.000 0.103 0.000 0.830 91 D CB -0.269 40.655 40.800 0.206 0.000 0.959 91 D HN 0.313 nan 8.370 nan 0.000 0.452 92 L N 0.330 121.637 121.223 0.140 0.000 2.042 92 L HA -0.188 4.163 4.340 0.019 0.000 0.210 92 L C 2.825 179.689 176.870 -0.010 0.000 1.076 92 L CA 0.691 55.618 54.840 0.144 0.000 0.749 92 L CB -0.523 41.554 42.059 0.030 0.000 0.893 92 L HN 0.118 nan 8.230 nan 0.000 0.432 93 L N -0.279 120.870 121.223 -0.124 0.000 2.261 93 L HA -0.214 4.137 4.340 0.019 0.000 0.216 93 L C 2.484 179.241 176.870 -0.190 0.000 1.114 93 L CA 0.683 55.416 54.840 -0.180 0.000 0.777 93 L CB -0.418 41.540 42.059 -0.167 0.000 0.910 93 L HN 0.254 nan 8.230 nan 0.000 0.440 94 E N 0.085 120.142 120.200 -0.238 0.000 2.204 94 E HA -0.191 4.170 4.350 0.019 0.000 0.195 94 E C 1.016 177.332 176.600 -0.474 0.000 0.990 94 E CA 1.351 57.513 56.400 -0.398 0.000 0.821 94 E CB -0.086 29.290 29.700 -0.540 0.000 0.750 94 E HN 0.573 nan 8.360 nan 0.000 0.477 95 Y N -0.792 119.479 120.300 -0.048 0.000 2.625 95 Y HA 0.376 4.937 4.550 0.018 0.000 0.285 95 Y C 0.185 176.053 175.900 -0.054 0.000 1.168 95 Y CA -0.384 57.694 58.100 -0.037 0.000 1.250 95 Y CB 0.157 38.605 38.460 -0.019 0.000 1.130 95 Y HN -0.098 nan 8.280 nan 0.000 0.526 96 M N -0.573 119.020 119.600 -0.011 0.000 2.593 96 M HA 0.367 4.858 4.480 0.019 0.000 0.290 96 M C -0.062 176.205 176.300 -0.055 0.000 1.244 96 M CA -0.946 54.339 55.300 -0.026 0.000 0.857 96 M CB 2.268 34.824 32.600 -0.073 0.000 1.738 96 M HN 0.061 nan 8.290 nan 0.000 0.461 97 S N -0.012 115.690 115.700 0.003 0.000 2.645 97 S HA 0.394 4.875 4.470 0.019 0.000 0.266 97 S C 0.639 175.264 174.600 0.043 0.000 1.258 97 S CA -0.450 57.787 58.200 0.062 0.000 0.990 97 S CB 0.453 63.730 63.200 0.127 0.000 0.967 97 S HN 0.536 nan 8.310 nan 0.000 0.556 98 F N 1.164 121.115 119.950 0.002 0.000 2.069 98 F HA -0.034 4.504 4.527 0.019 0.000 0.298 98 F C 2.573 178.377 175.800 0.007 0.000 1.113 98 F CA 1.998 59.999 58.000 0.000 0.000 1.214 98 F CB -1.099 37.902 39.000 0.001 0.000 0.978 98 F HN 0.577 nan 8.300 nan 0.000 0.474 99 E N 0.013 120.352 120.200 0.233 0.000 2.085 99 E HA -0.243 4.119 4.350 0.019 0.000 0.194 99 E C 2.059 178.716 176.600 0.094 0.000 0.994 99 E CA 1.582 58.060 56.400 0.129 0.000 0.801 99 E CB -0.389 29.368 29.700 0.096 0.000 0.743 99 E HN 0.560 nan 8.360 nan 0.000 0.453 100 E N 0.006 120.258 120.200 0.086 0.000 2.046 100 E HA -0.116 4.245 4.350 0.019 0.000 0.190 100 E C 2.212 178.861 176.600 0.082 0.000 0.982 100 E CA 1.163 57.608 56.400 0.076 0.000 0.800 100 E CB -0.351 29.385 29.700 0.059 0.000 0.756 100 E HN 0.273 nan 8.360 nan 0.000 0.449 101 G N 0.398 109.219 108.800 0.035 0.000 2.440 101 G HA2 -0.341 3.631 3.960 0.019 0.000 0.218 101 G HA3 -0.341 3.631 3.960 0.019 0.000 0.218 101 G C 1.708 176.652 174.900 0.075 0.000 1.154 101 G CA 1.035 46.138 45.100 0.005 0.000 0.767 101 G HN 0.387 nan 8.290 nan 0.000 0.552 102 S N 0.833 116.574 115.700 0.069 0.000 2.368 102 S HA 0.071 4.552 4.470 0.019 0.000 0.225 102 S C 2.709 177.353 174.600 0.073 0.000 1.030 102 S CA 1.661 59.901 58.200 0.067 0.000 0.999 102 S CB -0.457 62.782 63.200 0.066 0.000 0.844 102 S HN 0.560 nan 8.310 nan 0.000 0.459 103 A N 0.144 123.014 122.820 0.083 0.000 1.898 103 A HA -0.010 4.321 4.320 0.019 0.000 0.216 103 A C 2.009 179.648 177.584 0.092 0.000 1.181 103 A CA 1.552 53.629 52.037 0.067 0.000 0.620 103 A CB -1.312 17.725 19.000 0.063 0.000 0.819 103 A HN 0.765 nan 8.150 nan 0.000 0.442 104 Y N 1.365 121.667 120.300 0.003 0.000 2.053 104 Y HA -0.300 4.262 4.550 0.019 0.000 0.277 104 Y C 2.352 178.257 175.900 0.008 0.000 1.159 104 Y CA 2.435 60.540 58.100 0.009 0.000 1.125 104 Y CB -0.239 38.234 38.460 0.021 0.000 0.969 104 Y HN 0.321 nan 8.280 nan 0.000 0.492 105 N N 0.289 119.147 118.700 0.263 0.000 2.188 105 N HA -0.167 4.584 4.740 0.019 0.000 0.184 105 N C 1.730 177.234 175.510 -0.010 0.000 1.018 105 N CA 1.433 54.562 53.050 0.133 0.000 0.858 105 N CB -0.420 38.154 38.487 0.144 0.000 0.989 105 N HN 0.403 nan 8.380 nan 0.000 0.426 106 E N 1.291 121.480 120.200 -0.018 0.000 2.160 106 E HA -0.167 4.195 4.350 0.019 0.000 0.195 106 E C 1.676 178.208 176.600 -0.114 0.000 0.991 106 E CA 1.032 57.385 56.400 -0.078 0.000 0.810 106 E CB -0.084 29.588 29.700 -0.047 0.000 0.742 106 E HN 0.105 nan 8.360 nan 0.000 0.466 107 K N 0.018 120.357 120.400 -0.102 0.000 2.148 107 K HA -0.015 4.316 4.320 0.019 0.000 0.204 107 K C 1.720 178.241 176.600 -0.132 0.000 1.050 107 K CA 1.022 57.238 56.287 -0.118 0.000 0.942 107 K CB -0.259 32.162 32.500 -0.133 0.000 0.724 107 K HN 0.221 nan 8.250 nan 0.000 0.446 108 L N 0.088 121.227 121.223 -0.141 0.000 2.395 108 L HA 0.052 4.403 4.340 0.019 0.000 0.218 108 L C 2.015 178.807 176.870 -0.131 0.000 1.130 108 L CA 0.313 55.095 54.840 -0.096 0.000 0.826 108 L CB -0.224 41.807 42.059 -0.047 0.000 0.941 108 L HN 0.112 nan 8.230 nan 0.000 0.451 109 I N 0.387 120.790 120.570 -0.279 0.000 2.193 109 I HA -0.151 4.030 4.170 0.019 0.000 0.240 109 I C -0.270 175.564 176.117 -0.471 0.000 1.084 109 I CA 1.250 62.172 61.300 -0.630 0.000 1.365 109 I CB -1.200 36.265 38.000 -0.893 0.000 1.064 109 I HN 0.161 nan 8.210 nan 0.000 0.410 110 P HA -0.143 nan 4.420 nan 0.000 0.216 110 P C 1.817 179.070 177.300 -0.077 0.000 1.150 110 P CA 1.531 64.531 63.100 -0.167 0.000 0.837 110 P CB 0.001 31.633 31.700 -0.113 0.000 0.786 111 I N -1.256 119.291 120.570 -0.039 0.000 2.315 111 I HA -0.203 3.978 4.170 0.019 0.000 0.248 111 I C 2.048 178.216 176.117 0.084 0.000 1.117 111 I CA 1.361 62.722 61.300 0.102 0.000 1.404 111 I CB -0.562 37.510 38.000 0.120 0.000 1.071 111 I HN -0.058 nan 8.210 nan 0.000 0.419 112 S N 0.552 116.213 115.700 -0.065 0.000 2.383 112 S HA -0.110 4.371 4.470 0.019 0.000 0.227 112 S C 1.996 176.382 174.600 -0.356 0.000 1.026 112 S CA 1.061 59.075 58.200 -0.309 0.000 0.981 112 S CB -0.235 62.653 63.200 -0.520 0.000 0.818 112 S HN 0.395 nan 8.310 nan 0.000 0.472 113 R N 0.404 120.795 120.500 -0.181 0.000 2.189 113 R HA 0.049 4.400 4.340 0.019 0.000 0.223 113 R C 1.658 177.916 176.300 -0.069 0.000 1.092 113 R CA 0.669 56.700 56.100 -0.116 0.000 0.989 113 R CB -0.285 29.976 30.300 -0.065 0.000 0.876 113 R HN 0.507 nan 8.270 nan 0.000 0.457 114 G N 0.867 109.646 108.800 -0.035 0.000 2.141 114 G HA2 -0.236 3.735 3.960 0.019 0.000 0.242 114 G HA3 -0.236 3.735 3.960 0.019 0.000 0.242 114 G C 0.218 175.181 174.900 0.105 0.000 0.982 114 G CA 0.427 45.535 45.100 0.013 0.000 0.662 114 G HN 0.287 nan 8.290 nan 0.000 0.527 115 D N -0.618 119.820 120.400 0.063 0.000 2.249 115 D HA 0.201 4.852 4.640 0.019 0.000 0.205 115 D C 1.194 177.529 176.300 0.060 0.000 0.962 115 D CA 1.021 55.048 54.000 0.045 0.000 0.860 115 D CB 0.524 41.324 40.800 -0.001 0.000 0.955 115 D HN 0.382 nan 8.370 nan 0.000 0.505 116 V N 1.543 121.506 119.914 0.082 0.000 2.604 116 V HA 0.277 4.408 4.120 0.019 0.000 0.305 116 V C 0.160 176.298 176.094 0.074 0.000 1.043 116 V CA -0.885 61.446 62.300 0.052 0.000 0.888 116 V CB 2.494 34.322 31.823 0.008 0.000 0.995 116 V HN -0.072 nan 8.190 nan 0.000 0.429 117 L N 6.849 128.059 121.223 -0.022 0.000 2.439 117 L HA 0.338 4.689 4.340 0.019 0.000 0.269 117 L C -1.835 174.921 176.870 -0.190 0.000 1.179 117 L CA -1.173 53.549 54.840 -0.197 0.000 0.828 117 L CB 0.875 42.833 42.059 -0.168 0.000 1.106 117 L HN 0.471 nan 8.230 nan 0.000 0.467 118 P HA 0.071 nan 4.420 nan 0.000 0.279 118 P C -1.242 176.003 177.300 -0.091 0.000 1.252 118 P CA -0.522 62.500 63.100 -0.130 0.000 0.811 118 P CB 0.920 32.569 31.700 -0.084 0.000 1.035 119 D N 1.474 121.857 120.400 -0.029 0.000 2.422 119 D HA 0.070 4.721 4.640 0.019 0.000 0.227 119 D C 1.137 177.467 176.300 0.049 0.000 1.190 119 D CA -0.317 53.674 54.000 -0.015 0.000 0.905 119 D CB 0.175 40.964 40.800 -0.018 0.000 1.034 119 D HN 0.057 nan 8.370 nan 0.000 0.507 120 R N 1.511 122.021 120.500 0.016 0.000 2.316 120 R HA -0.140 4.211 4.340 0.019 0.000 0.232 120 R C 1.847 178.205 176.300 0.097 0.000 1.137 120 R CA 1.427 57.536 56.100 0.015 0.000 1.012 120 R CB -0.136 30.085 30.300 -0.132 0.000 0.859 120 R HN 0.405 nan 8.270 nan 0.000 0.474 121 S N -1.496 114.248 115.700 0.074 0.000 2.524 121 S HA 0.144 4.625 4.470 0.019 0.000 0.216 121 S C 0.654 175.297 174.600 0.071 0.000 0.987 121 S CA -0.117 58.121 58.200 0.063 0.000 0.909 121 S CB 0.207 63.415 63.200 0.013 0.000 0.781 121 S HN 0.140 nan 8.310 nan 0.000 0.521 122 I N 2.540 123.155 120.570 0.076 0.000 2.371 122 I HA 0.333 4.514 4.170 0.019 0.000 0.282 122 I C -2.039 174.023 176.117 -0.091 0.000 1.031 122 I CA -2.568 58.716 61.300 -0.026 0.000 1.180 122 I CB 1.991 39.958 38.000 -0.055 0.000 1.336 122 I HN -0.072 nan 8.210 nan 0.000 0.467 123 P HA -0.246 nan 4.420 nan 0.000 0.215 123 P C 1.838 178.807 177.300 -0.551 0.000 1.163 123 P CA 1.107 63.810 63.100 -0.662 0.000 0.894 123 P CB 0.332 31.735 31.700 -0.495 0.000 0.791 124 V N 0.043 119.766 119.914 -0.319 0.000 2.392 124 V HA -0.284 3.847 4.120 0.019 0.000 0.249 124 V C 2.070 178.152 176.094 -0.020 0.000 1.059 124 V CA 2.011 64.298 62.300 -0.021 0.000 1.051 124 V CB -0.907 30.950 31.823 0.057 0.000 0.658 124 V HN 0.138 nan 8.190 nan 0.000 0.455 125 E N -0.467 119.683 120.200 -0.083 0.000 2.047 125 E HA -0.217 4.144 4.350 0.019 0.000 0.191 125 E C 2.117 178.786 176.600 0.115 0.000 0.987 125 E CA 1.845 58.248 56.400 0.004 0.000 0.799 125 E CB -0.370 29.323 29.700 -0.012 0.000 0.752 125 E HN 0.983 nan 8.360 nan 0.000 0.449 126 Y N -0.111 120.227 120.300 0.064 0.000 2.457 126 Y HA 0.107 4.669 4.550 0.020 0.000 0.292 126 Y C 1.835 177.838 175.900 0.173 0.000 1.125 126 Y CA 0.263 58.421 58.100 0.096 0.000 1.254 126 Y CB -0.499 37.970 38.460 0.015 0.000 1.012 126 Y HN -0.096 nan 8.280 nan 0.000 0.555 127 I N 0.341 120.855 120.570 -0.094 0.000 2.163 127 I HA -0.261 3.920 4.170 0.019 0.000 0.240 127 I C 2.263 178.518 176.117 0.230 0.000 1.081 127 I CA 1.053 62.397 61.300 0.073 0.000 1.353 127 I CB -0.331 37.704 38.000 0.057 0.000 1.054 127 I HN 0.212 nan 8.210 nan 0.000 0.407 128 I N 0.159 120.885 120.570 0.260 0.000 2.163 128 I HA -0.342 3.839 4.170 0.019 0.000 0.243 128 I C 2.603 178.970 176.117 0.417 0.000 1.085 128 I CA 1.910 63.421 61.300 0.351 0.000 1.347 128 I CB -1.266 36.932 38.000 0.330 0.000 1.044 128 I HN 0.275 nan 8.210 nan 0.000 0.408 129 Y N 2.297 122.743 120.300 0.243 0.000 2.081 129 Y HA -0.317 4.242 4.550 0.015 0.000 0.280 129 Y C 2.344 178.381 175.900 0.227 0.000 1.163 129 Y CA 2.166 60.401 58.100 0.226 0.000 1.135 129 Y CB -0.249 38.314 38.460 0.171 0.000 0.970 129 Y HN 0.219 nan 8.280 nan 0.000 0.498 130 D N -0.087 120.547 120.400 0.390 0.000 2.144 130 D HA -0.158 4.493 4.640 0.019 0.000 0.200 130 D C 2.112 178.470 176.300 0.096 0.000 0.978 130 D CA 1.205 55.349 54.000 0.241 0.000 0.833 130 D CB -0.528 40.444 40.800 0.287 0.000 0.961 130 D HN 0.392 nan 8.370 nan 0.000 0.470 131 L N -0.626 120.642 121.223 0.076 0.000 2.017 131 L HA -0.098 4.253 4.340 0.019 0.000 0.208 131 L C 1.905 178.664 176.870 -0.185 0.000 1.073 131 L CA 1.639 56.437 54.840 -0.070 0.000 0.745 131 L CB -0.680 41.303 42.059 -0.126 0.000 0.894 131 L HN 0.077 nan 8.230 nan 0.000 0.432 132 W N 0.073 121.327 121.300 -0.076 0.000 2.381 132 W HA -0.115 4.555 4.660 0.018 0.000 0.301 132 W C 2.577 178.994 176.519 -0.170 0.000 1.205 132 W CA 1.061 58.319 57.345 -0.145 0.000 1.285 132 W CB -0.184 29.199 29.460 -0.129 0.000 1.133 132 W HN 0.111 nan 8.180 nan 0.000 0.521 133 E N 0.180 120.370 120.200 -0.016 0.000 2.058 133 E HA -0.223 4.138 4.350 0.019 0.000 0.194 133 E C 2.241 178.839 176.600 -0.005 0.000 0.997 133 E CA 2.055 58.408 56.400 -0.077 0.000 0.801 133 E CB -0.953 28.649 29.700 -0.163 0.000 0.746 133 E HN 0.349 nan 8.360 nan 0.000 0.450 134 S N 0.345 116.059 115.700 0.023 0.000 2.399 134 S HA -0.118 4.363 4.470 0.019 0.000 0.231 134 S C 2.139 176.741 174.600 0.003 0.000 1.022 134 S CA 1.020 59.279 58.200 0.098 0.000 0.983 134 S CB -0.291 63.035 63.200 0.209 0.000 0.803 134 S HN 0.146 nan 8.310 nan 0.000 0.480 135 M N 0.942 120.413 119.600 -0.215 0.000 2.132 135 M HA 0.049 4.540 4.480 0.019 0.000 0.263 135 M C 2.705 178.899 176.300 -0.177 0.000 1.065 135 M CA 1.281 56.275 55.300 -0.510 0.000 1.122 135 M CB -0.336 31.827 32.600 -0.728 0.000 1.365 135 M HN 0.265 nan 8.290 nan 0.000 0.411 136 R N 0.154 120.618 120.500 -0.060 0.000 2.152 136 R HA -0.074 4.277 4.340 0.019 0.000 0.232 136 R C 2.202 178.512 176.300 0.018 0.000 1.117 136 R CA 1.302 57.408 56.100 0.010 0.000 0.981 136 R CB -0.374 29.945 30.300 0.032 0.000 0.870 136 R HN 0.368 nan 8.270 nan 0.000 0.451 137 A N -0.327 122.510 122.820 0.029 0.000 2.014 137 A HA -0.167 4.164 4.320 0.019 0.000 0.218 137 A C 1.770 179.399 177.584 0.075 0.000 1.163 137 A CA 1.295 53.366 52.037 0.057 0.000 0.652 137 A CB -0.375 18.678 19.000 0.088 0.000 0.808 137 A HN 0.357 nan 8.150 nan 0.000 0.449 138 H N -1.387 117.669 119.070 -0.024 0.000 2.415 138 H HA 0.098 4.664 4.556 0.016 0.000 0.297 138 H C -0.435 174.864 175.328 -0.049 0.000 1.048 138 H CA 1.414 57.454 56.048 -0.013 0.000 1.365 138 H CB 0.417 30.141 29.762 -0.063 0.000 1.421 138 H HN 0.338 nan 8.280 nan 0.000 0.533 139 D N -0.890 119.530 120.400 0.032 0.000 2.474 139 D HA 0.055 4.706 4.640 0.019 0.000 0.234 139 D C 0.691 177.021 176.300 0.049 0.000 1.323 139 D CA -0.248 53.749 54.000 -0.004 0.000 0.915 139 D CB 0.242 41.030 40.800 -0.019 0.000 1.487 139 D HN 0.107 nan 8.370 nan 0.000 0.524 140 R N 1.870 122.382 120.500 0.020 0.000 2.112 140 R HA -0.190 4.161 4.340 0.019 0.000 0.242 140 R C 1.437 177.760 176.300 0.038 0.000 1.137 140 R CA 1.990 58.106 56.100 0.028 0.000 0.944 140 R CB -0.037 30.270 30.300 0.010 0.000 0.857 140 R HN 0.326 nan 8.270 nan 0.000 0.435 141 E N 0.142 120.356 120.200 0.023 0.000 2.038 141 E HA -0.224 4.138 4.350 0.019 0.000 0.195 141 E C 2.112 178.741 176.600 0.048 0.000 1.000 141 E CA 1.997 58.409 56.400 0.020 0.000 0.803 141 E CB -0.382 29.317 29.700 -0.001 0.000 0.750 141 E HN 0.496 nan 8.360 nan 0.000 0.448 142 M N 0.040 119.687 119.600 0.079 0.000 2.200 142 M HA -0.045 4.447 4.480 0.019 0.000 0.265 142 M C 2.384 178.852 176.300 0.281 0.000 1.066 142 M CA 1.221 56.622 55.300 0.168 0.000 1.127 142 M CB -0.293 32.371 32.600 0.108 0.000 1.379 142 M HN 0.050 nan 8.290 nan 0.000 0.420 143 A N 0.570 123.536 122.820 0.244 0.000 1.902 143 A HA -0.180 4.151 4.320 0.019 0.000 0.217 143 A C 1.703 179.353 177.584 0.110 0.000 1.181 143 A CA 1.935 54.011 52.037 0.064 0.000 0.623 143 A CB -0.667 18.355 19.000 0.037 0.000 0.818 143 A HN 0.347 nan 8.150 nan 0.000 0.443 144 D N -0.762 119.684 120.400 0.076 0.000 2.178 144 D HA -0.113 4.538 4.640 0.019 0.000 0.201 144 D C 1.852 178.144 176.300 -0.013 0.000 0.980 144 D CA 1.476 55.489 54.000 0.022 0.000 0.842 144 D CB -0.207 40.598 40.800 0.008 0.000 0.948 144 D HN 0.549 nan 8.370 nan 0.000 0.472 145 E N 0.589 120.796 120.200 0.012 0.000 2.268 145 E HA -0.080 4.281 4.350 0.019 0.000 0.195 145 E C 1.906 178.485 176.600 -0.035 0.000 0.995 145 E CA 0.460 56.854 56.400 -0.010 0.000 0.836 145 E CB -0.218 29.488 29.700 0.010 0.000 0.763 145 E HN 0.528 nan 8.360 nan 0.000 0.491 146 I N -2.675 117.881 120.570 -0.024 0.000 3.793 146 I HA 0.109 4.290 4.170 0.019 0.000 0.315 146 I C 1.505 177.558 176.117 -0.106 0.000 1.275 146 I CA -0.076 61.192 61.300 -0.053 0.000 1.214 146 I CB -0.043 37.896 38.000 -0.101 0.000 1.018 146 I HN -0.030 nan 8.210 nan 0.000 0.439 147 L N 1.027 122.102 121.223 -0.248 0.000 1.970 147 L HA -0.148 4.204 4.340 0.019 0.000 0.212 147 L C 2.826 179.116 176.870 -0.968 0.000 1.071 147 L CA 1.578 55.942 54.840 -0.793 0.000 0.751 147 L CB -0.559 41.121 42.059 -0.632 0.000 0.889 147 L HN 0.284 nan 8.230 nan 0.000 0.432 148 E N -0.410 119.523 120.200 -0.445 0.000 2.077 148 E HA -0.180 4.181 4.350 0.019 0.000 0.193 148 E C -0.107 176.401 176.600 -0.153 0.000 0.989 148 E CA 1.304 57.569 56.400 -0.226 0.000 0.800 148 E CB -1.539 28.124 29.700 -0.061 0.000 0.746 148 E HN 0.433 nan 8.360 nan 0.000 0.452 149 P HA -0.109 nan 4.420 nan 0.000 0.215 149 P C 1.799 179.089 177.300 -0.018 0.000 1.153 149 P CA 0.927 63.996 63.100 -0.051 0.000 0.853 149 P CB 0.054 31.719 31.700 -0.058 0.000 0.788 150 V N -1.329 118.518 119.914 -0.111 0.000 2.358 150 V HA -0.216 3.915 4.120 0.019 0.000 0.246 150 V C 2.106 178.305 176.094 0.175 0.000 1.047 150 V CA 1.715 64.022 62.300 0.012 0.000 1.035 150 V CB -1.338 30.505 31.823 0.033 0.000 0.658 150 V HN -0.027 nan 8.190 nan 0.000 0.452 151 F N -0.645 119.330 119.950 0.041 0.000 2.234 151 F HA -0.059 4.478 4.527 0.018 0.000 0.299 151 F C 2.187 178.005 175.800 0.029 0.000 1.087 151 F CA 0.481 58.488 58.000 0.012 0.000 1.340 151 F CB -1.125 37.843 39.000 -0.053 0.000 1.031 151 F HN 0.055 nan 8.300 nan 0.000 0.500 152 L N -1.358 119.988 121.223 0.205 0.000 2.046 152 L HA -0.258 4.093 4.340 0.019 0.000 0.208 152 L C 2.517 179.450 176.870 0.105 0.000 1.077 152 L CA 1.479 56.393 54.840 0.123 0.000 0.747 152 L CB -0.541 41.571 42.059 0.087 0.000 0.896 152 L HN 0.132 nan 8.230 nan 0.000 0.432 153 F N 0.340 120.308 119.950 0.030 0.000 2.113 153 F HA -0.234 4.304 4.527 0.019 0.000 0.297 153 F C 2.446 178.261 175.800 0.025 0.000 1.103 153 F CA 1.522 59.525 58.000 0.005 0.000 1.248 153 F CB -0.145 38.841 39.000 -0.023 0.000 0.999 153 F HN -0.046 nan 8.300 nan 0.000 0.475 154 M N -0.131 119.526 119.600 0.094 0.000 2.117 154 M HA -0.202 4.289 4.480 0.019 0.000 0.262 154 M C 2.208 178.465 176.300 -0.071 0.000 1.065 154 M CA 1.751 57.069 55.300 0.031 0.000 1.114 154 M CB -0.419 32.307 32.600 0.209 0.000 1.361 154 M HN 0.029 nan 8.290 nan 0.000 0.408 155 R N -0.169 120.316 120.500 -0.026 0.000 2.189 155 R HA 0.013 4.364 4.340 0.019 0.000 0.218 155 R C 2.138 178.388 176.300 -0.082 0.000 1.074 155 R CA 1.064 57.144 56.100 -0.034 0.000 0.991 155 R CB -0.258 30.043 30.300 0.002 0.000 0.883 155 R HN 0.349 nan 8.270 nan 0.000 0.457 156 A N 0.551 123.271 122.820 -0.168 0.000 2.072 156 A HA -0.085 4.246 4.320 0.019 0.000 0.216 156 A C 1.752 179.185 177.584 -0.253 0.000 1.156 156 A CA 0.482 52.407 52.037 -0.187 0.000 0.701 156 A CB -0.036 18.838 19.000 -0.211 0.000 0.816 156 A HN 0.254 nan 8.150 nan 0.000 0.458 157 Q N -0.348 119.226 119.800 -0.377 0.000 2.368 157 Q HA -0.123 4.229 4.340 0.019 0.000 0.210 157 Q C 1.449 177.336 176.000 -0.189 0.000 0.982 157 Q CA 1.647 57.253 55.803 -0.329 0.000 0.884 157 Q CB -0.146 28.402 28.738 -0.316 0.000 0.933 157 Q HN 0.846 nan 8.270 nan 0.000 0.460 158 T N -3.577 110.901 114.554 -0.127 0.000 3.058 158 T HA 0.043 4.404 4.350 0.019 0.000 0.278 158 T C -0.022 174.709 174.700 0.052 0.000 0.974 158 T CA -0.095 61.954 62.100 -0.085 0.000 0.893 158 T CB 0.001 68.841 68.868 -0.047 0.000 1.138 158 T HN 0.209 nan 8.240 nan 0.000 0.529 159 D N 1.328 121.757 120.400 0.048 0.000 2.382 159 D HA 0.150 4.801 4.640 0.019 0.000 0.240 159 D C -0.038 176.379 176.300 0.195 0.000 1.146 159 D CA -0.498 53.571 54.000 0.115 0.000 0.897 159 D CB 0.657 41.493 40.800 0.060 0.000 1.197 159 D HN 0.129 nan 8.370 nan 0.000 0.432 160 R N 0.537 121.156 120.500 0.199 0.000 2.265 160 R HA 0.319 4.670 4.340 0.019 0.000 0.314 160 R C -0.332 176.042 176.300 0.124 0.000 1.053 160 R CA -0.561 55.657 56.100 0.197 0.000 0.931 160 R CB 0.945 31.272 30.300 0.046 0.000 1.024 160 R HN 0.675 nan 8.270 nan 0.000 0.457 161 T N 0.886 115.521 114.554 0.134 0.000 2.743 161 T HA 0.205 4.566 4.350 0.019 0.000 0.293 161 T C 0.287 175.017 174.700 0.050 0.000 0.945 161 T CA -0.865 61.293 62.100 0.097 0.000 1.030 161 T CB 1.342 70.279 68.868 0.115 0.000 0.912 161 T HN 0.399 nan 8.240 nan 0.000 0.483 162 R N 2.618 123.128 120.500 0.016 0.000 2.265 162 R HA 0.536 4.887 4.340 0.019 0.000 0.314 162 R C -0.104 176.181 176.300 -0.024 0.000 1.053 162 R CA -0.499 55.598 56.100 -0.006 0.000 0.931 162 R CB 0.522 30.815 30.300 -0.012 0.000 1.024 162 R HN 0.879 nan 8.270 nan 0.000 0.457 163 A N 5.231 128.044 122.820 -0.012 0.000 2.401 163 A HA 0.391 4.722 4.320 0.019 0.000 0.259 163 A C -0.253 177.319 177.584 -0.021 0.000 1.103 163 A CA -0.405 51.623 52.037 -0.015 0.000 0.789 163 A CB 0.361 19.362 19.000 0.001 0.000 1.035 163 A HN 0.959 nan 8.150 nan 0.000 0.491 164 R N 1.782 122.265 120.500 -0.027 0.000 2.663 164 R HA 0.576 4.927 4.340 0.019 0.000 0.267 164 R C -3.269 173.021 176.300 -0.017 0.000 1.038 164 R CA -1.429 54.658 56.100 -0.022 0.000 0.886 164 R CB 0.109 30.391 30.300 -0.030 0.000 1.249 164 R HN 0.380 nan 8.270 nan 0.000 0.463 165 P HA 0.017 nan 4.420 nan 0.000 0.258 165 P C -1.223 176.078 177.300 0.002 0.000 1.172 165 P CA 0.217 63.315 63.100 -0.002 0.000 0.762 165 P CB 0.363 32.063 31.700 0.000 0.000 0.764 166 M N 3.023 122.629 119.600 0.010 0.000 2.213 166 M HA 0.544 5.035 4.480 0.019 0.000 0.286 166 M C 0.065 176.392 176.300 0.044 0.000 1.008 166 M CA -0.156 55.163 55.300 0.031 0.000 0.937 166 M CB 1.816 34.442 32.600 0.044 0.000 1.600 166 M HN 0.409 nan 8.290 nan 0.000 0.450 167 G N 2.936 111.769 108.800 0.056 0.000 2.563 167 G HA2 0.311 4.282 3.960 0.019 0.000 0.283 167 G HA3 0.311 4.282 3.960 0.019 0.000 0.283 167 G C 0.515 175.478 174.900 0.104 0.000 1.309 167 G CA -0.712 44.422 45.100 0.057 0.000 1.022 167 G HN 0.861 nan 8.290 nan 0.000 0.501 168 L N 0.078 121.358 121.223 0.095 0.000 2.017 168 L HA -0.051 4.300 4.340 0.019 0.000 0.208 168 L C 2.837 179.828 176.870 0.202 0.000 1.073 168 L CA 2.184 57.113 54.840 0.148 0.000 0.745 168 L CB -0.747 41.376 42.059 0.105 0.000 0.894 168 L HN 0.695 nan 8.230 nan 0.000 0.432 169 G N -1.000 107.887 108.800 0.144 0.000 2.418 169 G HA2 -0.239 3.733 3.960 0.019 0.000 0.217 169 G HA3 -0.239 3.733 3.960 0.019 0.000 0.217 169 G C 1.464 176.441 174.900 0.129 0.000 1.158 169 G CA 0.687 45.867 45.100 0.134 0.000 0.771 169 G HN 0.545 nan 8.290 nan 0.000 0.545 170 G N -0.316 108.557 108.800 0.122 0.000 2.418 170 G HA2 -0.233 3.739 3.960 0.019 0.000 0.217 170 G HA3 -0.233 3.739 3.960 0.019 0.000 0.217 170 G C 1.618 176.600 174.900 0.136 0.000 1.158 170 G CA 1.059 46.222 45.100 0.105 0.000 0.771 170 G HN 0.465 nan 8.290 nan 0.000 0.545 171 Y N 1.049 121.394 120.300 0.075 0.000 2.145 171 Y HA -0.031 4.530 4.550 0.019 0.000 0.286 171 Y C 2.594 178.587 175.900 0.155 0.000 1.145 171 Y CA 1.379 59.544 58.100 0.109 0.000 1.148 171 Y CB -0.158 38.351 38.460 0.082 0.000 0.981 171 Y HN 0.092 nan 8.280 nan 0.000 0.507 172 L N 0.218 121.501 121.223 0.100 0.000 2.083 172 L HA -0.197 4.154 4.340 0.019 0.000 0.209 172 L C 2.607 179.438 176.870 -0.064 0.000 1.083 172 L CA 1.656 56.499 54.840 0.004 0.000 0.752 172 L CB -0.647 41.502 42.059 0.150 0.000 0.899 172 L HN 0.299 nan 8.230 nan 0.000 0.433 173 E N -0.037 120.168 120.200 0.008 0.000 2.150 173 E HA -0.261 4.100 4.350 0.019 0.000 0.193 173 E C 2.064 178.666 176.600 0.004 0.000 0.985 173 E CA 1.286 57.690 56.400 0.007 0.000 0.814 173 E CB -0.090 29.637 29.700 0.044 0.000 0.752 173 E HN 0.561 nan 8.360 nan 0.000 0.466 174 Y N 0.980 121.195 120.300 -0.142 0.000 2.163 174 Y HA -0.128 4.433 4.550 0.019 0.000 0.288 174 Y C 2.204 177.987 175.900 -0.194 0.000 1.136 174 Y CA 1.417 59.427 58.100 -0.151 0.000 1.147 174 Y CB 0.079 38.438 38.460 -0.168 0.000 0.987 174 Y HN -0.080 nan 8.280 nan 0.000 0.509 175 R N 1.075 121.394 120.500 -0.302 0.000 2.193 175 R HA -0.127 4.224 4.340 0.019 0.000 0.229 175 R C 1.783 177.937 176.300 -0.243 0.000 1.110 175 R CA 1.313 57.206 56.100 -0.345 0.000 0.988 175 R CB -0.600 29.495 30.300 -0.342 0.000 0.871 175 R HN 0.617 nan 8.270 nan 0.000 0.458 176 E N 0.234 120.319 120.200 -0.191 0.000 2.268 176 E HA -0.121 4.240 4.350 0.019 0.000 0.195 176 E C 1.085 177.610 176.600 -0.126 0.000 0.995 176 E CA 0.742 57.056 56.400 -0.144 0.000 0.836 176 E CB 0.032 29.669 29.700 -0.106 0.000 0.763 176 E HN 0.221 nan 8.360 nan 0.000 0.491 177 R N 1.032 121.433 120.500 -0.165 0.000 2.466 177 R HA 0.068 4.419 4.340 0.019 0.000 0.279 177 R C 0.005 176.193 176.300 -0.187 0.000 0.976 177 R CA -0.139 55.873 56.100 -0.146 0.000 1.081 177 R CB 0.287 30.509 30.300 -0.129 0.000 1.215 177 R HN 0.047 nan 8.270 nan 0.000 0.546 178 D N 1.378 121.652 120.400 -0.210 0.000 2.451 178 D HA -0.060 4.591 4.640 0.019 0.000 0.254 178 D C 1.512 177.771 176.300 -0.069 0.000 1.204 178 D CA 0.098 53.990 54.000 -0.180 0.000 0.896 178 D CB 1.301 42.018 40.800 -0.140 0.000 1.136 178 D HN 0.038 nan 8.370 nan 0.000 0.499 179 V N 2.895 122.789 119.914 -0.033 0.000 2.626 179 V HA -0.044 4.087 4.120 0.019 0.000 0.252 179 V C 2.104 178.293 176.094 0.158 0.000 1.067 179 V CA 1.702 64.037 62.300 0.059 0.000 1.081 179 V CB -0.866 31.002 31.823 0.075 0.000 0.686 179 V HN 0.582 nan 8.190 nan 0.000 0.468 180 G N 0.400 109.316 108.800 0.193 0.000 2.402 180 G HA2 -0.162 3.809 3.960 0.019 0.000 0.216 180 G HA3 -0.162 3.809 3.960 0.019 0.000 0.216 180 G C 1.599 176.477 174.900 -0.036 0.000 1.162 180 G CA 0.772 45.960 45.100 0.147 0.000 0.777 180 G HN 0.462 nan 8.290 nan 0.000 0.539 181 K N 0.774 121.168 120.400 -0.010 0.000 2.097 181 K HA 0.024 4.355 4.320 0.019 0.000 0.205 181 K C 2.207 178.810 176.600 0.005 0.000 1.050 181 K CA 0.785 57.065 56.287 -0.010 0.000 0.938 181 K CB -0.422 32.077 32.500 -0.002 0.000 0.718 181 K HN 0.458 nan 8.250 nan 0.000 0.442 182 E N 0.624 120.828 120.200 0.006 0.000 2.077 182 E HA -0.178 4.183 4.350 0.019 0.000 0.193 182 E C 1.906 178.509 176.600 0.006 0.000 0.989 182 E CA 0.775 57.185 56.400 0.017 0.000 0.800 182 E CB -0.126 29.582 29.700 0.014 0.000 0.746 182 E HN 0.042 nan 8.360 nan 0.000 0.452 183 L N 1.097 122.303 121.223 -0.028 0.000 2.012 183 L HA -0.208 4.143 4.340 0.019 0.000 0.210 183 L C 2.041 178.875 176.870 -0.061 0.000 1.073 183 L CA 1.639 56.425 54.840 -0.089 0.000 0.748 183 L CB -0.513 41.393 42.059 -0.256 0.000 0.891 183 L HN 0.154 nan 8.230 nan 0.000 0.431 184 L N -0.578 120.624 121.223 -0.034 0.000 2.043 184 L HA -0.251 4.100 4.340 0.019 0.000 0.212 184 L C 2.648 179.620 176.870 0.170 0.000 1.075 184 L CA 1.405 56.321 54.840 0.127 0.000 0.752 184 L CB -0.960 41.153 42.059 0.090 0.000 0.891 184 L HN 0.459 nan 8.230 nan 0.000 0.432 185 A N -0.313 122.575 122.820 0.112 0.000 1.897 185 A HA -0.078 4.253 4.320 0.019 0.000 0.215 185 A C 2.514 180.168 177.584 0.116 0.000 1.181 185 A CA 1.478 53.608 52.037 0.154 0.000 0.620 185 A CB -0.601 18.517 19.000 0.196 0.000 0.821 185 A HN 0.394 nan 8.150 nan 0.000 0.443 186 A N -0.524 122.323 122.820 0.044 0.000 1.898 186 A HA -0.014 4.317 4.320 0.019 0.000 0.216 186 A C 2.094 179.653 177.584 -0.041 0.000 1.181 186 A CA 1.699 53.737 52.037 0.002 0.000 0.620 186 A CB -0.567 18.420 19.000 -0.022 0.000 0.819 186 A HN 0.652 nan 8.150 nan 0.000 0.442 187 L N -0.774 120.384 121.223 -0.108 0.000 2.141 187 L HA -0.044 4.308 4.340 0.019 0.000 0.209 187 L C 2.369 178.977 176.870 -0.437 0.000 1.094 187 L CA 2.204 56.916 54.840 -0.214 0.000 0.763 187 L CB -0.485 41.458 42.059 -0.193 0.000 0.908 187 L HN 0.538 nan 8.230 nan 0.000 0.437 188 M N -1.149 118.114 119.600 -0.561 0.000 2.132 188 M HA -0.212 4.279 4.480 0.019 0.000 0.263 188 M C 2.363 178.537 176.300 -0.210 0.000 1.065 188 M CA 1.587 56.505 55.300 -0.636 0.000 1.122 188 M CB -0.138 32.310 32.600 -0.254 0.000 1.365 188 M HN 0.207 nan 8.290 nan 0.000 0.411 189 R N -0.622 119.855 120.500 -0.039 0.000 2.073 189 R HA -0.170 4.181 4.340 0.019 0.000 0.234 189 R C 2.138 178.416 176.300 -0.037 0.000 1.134 189 R CA 1.945 58.052 56.100 0.013 0.000 0.952 189 R CB -0.798 29.510 30.300 0.014 0.000 0.850 189 R HN 0.426 nan 8.270 nan 0.000 0.433 190 F N 1.734 121.592 119.950 -0.152 0.000 2.069 190 F HA -0.225 4.312 4.527 0.016 0.000 0.298 190 F C 2.212 177.925 175.800 -0.146 0.000 1.113 190 F CA 1.767 59.675 58.000 -0.153 0.000 1.214 190 F CB -0.236 38.649 39.000 -0.192 0.000 0.978 190 F HN -0.134 nan 8.300 nan 0.000 0.474 191 S N 0.261 115.907 115.700 -0.089 0.000 2.419 191 S HA -0.159 4.322 4.470 0.019 0.000 0.233 191 S C 1.749 176.262 174.600 -0.145 0.000 1.016 191 S CA 1.538 59.659 58.200 -0.132 0.000 0.974 191 S CB -0.339 62.763 63.200 -0.163 0.000 0.786 191 S HN 0.445 nan 8.310 nan 0.000 0.492 192 M N 0.131 119.651 119.600 -0.133 0.000 2.428 192 M HA 0.220 4.711 4.480 0.019 0.000 0.239 192 M C 1.276 177.524 176.300 -0.088 0.000 1.121 192 M CA 0.158 55.417 55.300 -0.068 0.000 1.019 192 M CB 0.389 32.979 32.600 -0.017 0.000 1.485 192 M HN 0.389 nan 8.290 nan 0.000 0.484 193 G N 2.066 110.762 108.800 -0.173 0.000 2.225 193 G HA2 -0.248 3.723 3.960 0.019 0.000 0.267 193 G HA3 -0.248 3.723 3.960 0.019 0.000 0.267 193 G C -0.126 174.715 174.900 -0.099 0.000 1.024 193 G CA -0.058 44.942 45.100 -0.166 0.000 0.784 193 G HN 0.458 nan 8.290 nan 0.000 0.507 194 L N 0.223 121.401 121.223 -0.074 0.000 2.268 194 L HA 0.369 4.720 4.340 0.019 0.000 0.289 194 L C 0.582 177.413 176.870 -0.064 0.000 1.064 194 L CA -0.371 54.442 54.840 -0.046 0.000 0.824 194 L CB 0.916 42.974 42.059 -0.002 0.000 1.202 194 L HN 0.045 nan 8.230 nan 0.000 0.433 195 K N 4.393 124.755 120.400 -0.063 0.000 2.266 195 K HA 0.437 4.768 4.320 0.019 0.000 0.274 195 K C -0.947 175.610 176.600 -0.071 0.000 1.090 195 K CA -0.750 55.499 56.287 -0.063 0.000 0.925 195 K CB 1.154 33.623 32.500 -0.051 0.000 1.225 195 K HN 0.265 nan 8.250 nan 0.000 0.458 196 L N 2.357 123.522 121.223 -0.097 0.000 2.307 196 L HA 0.235 4.586 4.340 0.019 0.000 0.282 196 L C 0.771 177.588 176.870 -0.089 0.000 1.051 196 L CA -0.151 54.622 54.840 -0.111 0.000 0.804 196 L CB 1.355 43.298 42.059 -0.193 0.000 1.197 196 L HN 0.633 nan 8.230 nan 0.000 0.431 197 S N 3.272 118.930 115.700 -0.070 0.000 2.608 197 S HA 0.366 4.847 4.470 0.019 0.000 0.261 197 S C -1.890 172.674 174.600 -0.060 0.000 1.314 197 S CA -0.848 57.319 58.200 -0.055 0.000 0.992 197 S CB 0.468 63.643 63.200 -0.041 0.000 0.935 197 S HN 0.513 nan 8.310 nan 0.000 0.564 198 P HA -0.055 nan 4.420 nan 0.000 0.217 198 P C 1.795 179.071 177.300 -0.040 0.000 1.150 198 P CA 1.301 64.375 63.100 -0.043 0.000 0.832 198 P CB -0.090 31.591 31.700 -0.031 0.000 0.787 199 S N -0.562 115.118 115.700 -0.034 0.000 2.368 199 S HA -0.195 4.287 4.470 0.019 0.000 0.224 199 S C 1.870 176.450 174.600 -0.033 0.000 1.029 199 S CA 1.352 59.535 58.200 -0.028 0.000 0.988 199 S CB -0.715 62.472 63.200 -0.022 0.000 0.838 199 S HN 0.119 nan 8.310 nan 0.000 0.462 200 E N 0.527 120.700 120.200 -0.046 0.000 2.051 200 E HA -0.083 4.278 4.350 0.019 0.000 0.192 200 E C 2.130 178.686 176.600 -0.073 0.000 0.991 200 E CA 1.455 57.822 56.400 -0.056 0.000 0.799 200 E CB -0.261 29.395 29.700 -0.073 0.000 0.748 200 E HN 0.497 nan 8.360 nan 0.000 0.449 201 L N 0.689 121.855 121.223 -0.096 0.000 2.083 201 L HA -0.241 4.111 4.340 0.019 0.000 0.209 201 L C 2.531 179.372 176.870 -0.049 0.000 1.083 201 L CA 1.207 55.984 54.840 -0.106 0.000 0.752 201 L CB -0.313 41.680 42.059 -0.109 0.000 0.899 201 L HN 0.161 nan 8.230 nan 0.000 0.433 202 Q N -0.490 119.290 119.800 -0.035 0.000 2.124 202 Q HA -0.213 4.138 4.340 0.019 0.000 0.202 202 Q C 2.331 178.327 176.000 -0.005 0.000 0.977 202 Q CA 1.247 57.040 55.803 -0.016 0.000 0.850 202 Q CB -0.079 28.651 28.738 -0.014 0.000 0.901 202 Q HN 0.332 nan 8.270 nan 0.000 0.429 203 R N 0.243 120.739 120.500 -0.008 0.000 2.152 203 R HA -0.112 4.240 4.340 0.019 0.000 0.232 203 R C 1.584 177.896 176.300 0.020 0.000 1.117 203 R CA 1.371 57.473 56.100 0.003 0.000 0.981 203 R CB 0.149 30.448 30.300 -0.002 0.000 0.870 203 R HN 0.249 nan 8.270 nan 0.000 0.451 204 V N -2.835 117.095 119.914 0.028 0.000 3.271 204 V HA 0.224 4.355 4.120 0.019 0.000 0.327 204 V C 1.591 177.732 176.094 0.078 0.000 1.389 204 V CA -0.155 62.189 62.300 0.073 0.000 1.156 204 V CB 0.145 32.058 31.823 0.149 0.000 1.103 204 V HN 0.139 nan 8.190 nan 0.000 0.453 205 R N 1.254 121.780 120.500 0.044 0.000 2.094 205 R HA -0.183 4.169 4.340 0.019 0.000 0.239 205 R C 2.216 178.541 176.300 0.041 0.000 1.137 205 R CA 2.555 58.677 56.100 0.037 0.000 0.943 205 R CB -0.099 30.213 30.300 0.020 0.000 0.850 205 R HN 0.697 nan 8.270 nan 0.000 0.433 206 E N -0.071 120.153 120.200 0.039 0.000 2.110 206 E HA -0.195 4.166 4.350 0.019 0.000 0.193 206 E C 2.069 178.700 176.600 0.053 0.000 0.988 206 E CA 1.297 57.721 56.400 0.039 0.000 0.804 206 E CB -0.093 29.631 29.700 0.041 0.000 0.745 206 E HN 0.411 nan 8.360 nan 0.000 0.458 207 I N 1.400 122.014 120.570 0.073 0.000 2.252 207 I HA -0.240 3.941 4.170 0.019 0.000 0.245 207 I C 1.912 178.097 176.117 0.113 0.000 1.102 207 I CA 0.910 62.275 61.300 0.108 0.000 1.385 207 I CB -0.115 37.949 38.000 0.106 0.000 1.064 207 I HN -0.007 nan 8.210 nan 0.000 0.414 208 D N 1.039 121.506 120.400 0.111 0.000 2.104 208 D HA -0.174 4.477 4.640 0.019 0.000 0.194 208 D C 2.271 178.585 176.300 0.024 0.000 0.994 208 D CA 1.666 55.722 54.000 0.094 0.000 0.830 208 D CB -0.205 40.663 40.800 0.112 0.000 0.959 208 D HN 0.343 nan 8.370 nan 0.000 0.452 209 A N 1.142 123.963 122.820 0.001 0.000 1.883 209 A HA -0.236 4.095 4.320 0.019 0.000 0.217 209 A C 2.019 179.528 177.584 -0.126 0.000 1.186 209 A CA 1.749 53.754 52.037 -0.054 0.000 0.624 209 A CB -0.795 18.182 19.000 -0.039 0.000 0.822 209 A HN 0.274 nan 8.150 nan 0.000 0.444 210 N N -0.309 118.333 118.700 -0.096 0.000 2.084 210 N HA -0.200 4.551 4.740 0.019 0.000 0.190 210 N C 1.993 177.399 175.510 -0.174 0.000 1.030 210 N CA 1.874 54.818 53.050 -0.178 0.000 0.849 210 N CB -0.414 38.081 38.487 0.013 0.000 1.012 210 N HN 0.549 nan 8.380 nan 0.000 0.423 211 C N 0.275 119.549 119.300 -0.042 0.000 2.446 211 C HA 0.019 4.490 4.460 0.019 0.000 0.277 211 C C 3.210 178.183 174.990 -0.028 0.000 1.275 211 C CA 1.363 60.366 59.018 -0.025 0.000 1.727 211 C CB -1.442 26.280 27.740 -0.029 0.000 2.010 211 C HN 0.537 nan 8.230 nan 0.000 0.486 212 S N -0.084 115.579 115.700 -0.062 0.000 2.370 212 S HA -0.176 4.305 4.470 0.019 0.000 0.226 212 S C 2.005 176.537 174.600 -0.114 0.000 1.033 212 S CA 1.662 59.823 58.200 -0.064 0.000 1.011 212 S CB -0.327 62.826 63.200 -0.078 0.000 0.852 212 S HN 0.741 nan 8.310 nan 0.000 0.457 213 K N -0.060 120.180 120.400 -0.266 0.000 2.026 213 K HA -0.137 4.194 4.320 0.019 0.000 0.208 213 K C 2.251 178.667 176.600 -0.307 0.000 1.048 213 K CA 1.368 57.390 56.287 -0.442 0.000 0.929 213 K CB -0.538 31.365 32.500 -0.994 0.000 0.713 213 K HN 0.498 nan 8.250 nan 0.000 0.439 214 H N 1.731 120.616 119.070 -0.307 0.000 2.289 214 H HA -0.125 4.442 4.556 0.019 0.000 0.296 214 H C 2.081 177.480 175.328 0.119 0.000 1.091 214 H CA 1.738 57.838 56.048 0.087 0.000 1.274 214 H CB -0.275 29.585 29.762 0.162 0.000 1.364 214 H HN 0.080 nan 8.280 nan 0.000 0.490 215 L N 0.003 121.407 121.223 0.303 0.000 2.013 215 L HA -0.203 4.149 4.340 0.019 0.000 0.212 215 L C 2.922 179.914 176.870 0.203 0.000 1.073 215 L CA 1.567 56.567 54.840 0.268 0.000 0.753 215 L CB -0.539 41.631 42.059 0.186 0.000 0.890 215 L HN 0.187 nan 8.230 nan 0.000 0.432 216 S N -0.601 115.175 115.700 0.126 0.000 2.355 216 S HA -0.129 4.352 4.470 0.019 0.000 0.222 216 S C 2.027 176.729 174.600 0.169 0.000 1.031 216 S CA 1.218 59.497 58.200 0.132 0.000 0.993 216 S CB -0.232 63.000 63.200 0.053 0.000 0.859 216 S HN 0.163 nan 8.310 nan 0.000 0.453 217 V N 1.516 121.524 119.914 0.156 0.000 2.427 217 V HA -0.105 4.026 4.120 0.019 0.000 0.248 217 V C 2.298 178.409 176.094 0.028 0.000 1.051 217 V CA 1.209 63.600 62.300 0.151 0.000 1.048 217 V CB -0.683 31.304 31.823 0.272 0.000 0.666 217 V HN 0.319 nan 8.190 nan 0.000 0.456 218 V N 0.670 120.594 119.914 0.018 0.000 2.343 218 V HA -0.242 3.889 4.120 0.019 0.000 0.247 218 V C 2.371 178.574 176.094 0.182 0.000 1.051 218 V CA 2.074 64.371 62.300 -0.005 0.000 1.036 218 V CB -0.847 31.028 31.823 0.085 0.000 0.654 218 V HN 0.563 nan 8.190 nan 0.000 0.451 219 N N 0.401 119.256 118.700 0.257 0.000 2.069 219 N HA -0.173 4.578 4.740 0.019 0.000 0.191 219 N C 1.562 177.118 175.510 0.077 0.000 1.031 219 N CA 1.742 54.987 53.050 0.325 0.000 0.852 219 N CB -0.549 38.169 38.487 0.384 0.000 1.018 219 N HN 0.468 nan 8.380 nan 0.000 0.423 220 D N 0.940 121.378 120.400 0.065 0.000 2.104 220 D HA -0.099 4.553 4.640 0.019 0.000 0.194 220 D C 2.144 178.387 176.300 -0.096 0.000 0.994 220 D CA 0.583 54.579 54.000 -0.006 0.000 0.830 220 D CB -0.430 40.389 40.800 0.031 0.000 0.959 220 D HN 0.279 nan 8.370 nan 0.000 0.452 221 I N -0.271 120.196 120.570 -0.172 0.000 2.151 221 I HA -0.321 3.860 4.170 0.019 0.000 0.243 221 I C 1.899 177.779 176.117 -0.395 0.000 1.080 221 I CA 1.355 62.440 61.300 -0.359 0.000 1.339 221 I CB -0.252 37.375 38.000 -0.621 0.000 1.039 221 I HN 0.075 nan 8.210 nan 0.000 0.409 222 Y N -0.334 119.879 120.300 -0.144 0.000 2.500 222 Y HA -0.040 4.521 4.550 0.019 0.000 0.270 222 Y C 2.600 178.294 175.900 -0.343 0.000 1.134 222 Y CA 0.691 58.712 58.100 -0.131 0.000 1.293 222 Y CB 0.007 38.467 38.460 -0.000 0.000 1.063 222 Y HN 0.179 nan 8.280 nan 0.000 0.534 223 S N -1.807 113.615 115.700 -0.463 0.000 2.535 223 S HA -0.097 4.385 4.470 0.019 0.000 0.214 223 S C 1.660 176.101 174.600 -0.266 0.000 0.980 223 S CA -0.243 57.536 58.200 -0.702 0.000 0.907 223 S CB -0.665 61.955 63.200 -0.966 0.000 0.790 223 S HN 0.456 nan 8.310 nan 0.000 0.510 224 Y N 3.210 123.358 120.300 -0.253 0.000 2.081 224 Y HA -0.172 4.389 4.550 0.018 0.000 0.280 224 Y C 2.275 178.084 175.900 -0.152 0.000 1.163 224 Y CA 2.310 60.297 58.100 -0.188 0.000 1.135 224 Y CB -0.399 37.960 38.460 -0.168 0.000 0.970 224 Y HN 0.193 nan 8.280 nan 0.000 0.498 225 E N 0.442 120.541 120.200 -0.168 0.000 2.058 225 E HA -0.255 4.106 4.350 0.019 0.000 0.194 225 E C 2.153 178.617 176.600 -0.227 0.000 0.997 225 E CA 1.666 57.945 56.400 -0.201 0.000 0.801 225 E CB -0.500 29.181 29.700 -0.031 0.000 0.746 225 E HN 0.374 nan 8.360 nan 0.000 0.450 226 K N 1.356 121.661 120.400 -0.158 0.000 2.009 226 K HA -0.169 4.162 4.320 0.019 0.000 0.210 226 K C 1.956 178.311 176.600 -0.409 0.000 1.049 226 K CA 1.720 57.931 56.287 -0.126 0.000 0.929 226 K CB -0.102 32.392 32.500 -0.010 0.000 0.714 226 K HN 0.091 nan 8.250 nan 0.000 0.440 227 E N 0.018 119.918 120.200 -0.500 0.000 2.110 227 E HA -0.150 4.211 4.350 0.019 0.000 0.193 227 E C 0.520 176.652 176.600 -0.780 0.000 0.988 227 E CA 0.587 56.554 56.400 -0.722 0.000 0.804 227 E CB -0.137 29.316 29.700 -0.413 0.000 0.745 227 E HN 0.274 nan 8.360 nan 0.000 0.458 228 L N 2.707 123.549 121.223 -0.635 0.000 2.437 228 L HA 0.135 4.487 4.340 0.019 0.000 0.243 228 L C -0.596 176.165 176.870 -0.182 0.000 1.346 228 L CA -0.171 54.386 54.840 -0.471 0.000 1.233 228 L CB -0.595 41.028 42.059 -0.726 0.000 1.436 228 L HN 0.094 nan 8.230 nan 0.000 0.416 242 C N 1.923 121.242 119.300 0.032 0.000 2.125 242 C HA 0.789 5.260 4.460 0.019 0.000 0.355 242 C C 0.085 175.105 174.990 0.049 0.000 1.047 242 C CA 0.542 59.596 59.018 0.061 0.000 1.501 242 C CB -1.682 26.142 27.740 0.140 0.000 1.783 242 C HN 0.521 nan 8.230 nan 0.000 0.455 243 T N 1.836 116.276 114.554 -0.190 0.000 2.942 243 T HA 0.318 4.679 4.350 0.019 0.000 0.327 243 T C 0.970 175.275 174.700 -0.660 0.000 1.360 243 T CA 0.283 62.188 62.100 -0.324 0.000 1.055 243 T CB 1.387 70.226 68.868 -0.048 0.000 1.261 243 T HN 0.747 nan 8.240 nan 0.000 0.485 244 S N 2.257 117.518 115.700 -0.731 0.000 2.419 244 S HA -0.075 4.406 4.470 0.019 0.000 0.233 244 S C 1.957 176.385 174.600 -0.286 0.000 1.016 244 S CA 1.499 59.402 58.200 -0.496 0.000 0.974 244 S CB -0.700 62.446 63.200 -0.090 0.000 0.786 244 S HN 0.563 nan 8.310 nan 0.000 0.492 245 V N 2.238 121.990 119.914 -0.270 0.000 2.295 245 V HA -0.219 3.912 4.120 0.019 0.000 0.246 245 V C 2.969 178.855 176.094 -0.346 0.000 1.049 245 V CA 2.272 64.357 62.300 -0.358 0.000 1.024 245 V CB -0.966 30.514 31.823 -0.572 0.000 0.648 245 V HN 0.635 nan 8.190 nan 0.000 0.447 246 Q N -0.299 119.355 119.800 -0.244 0.000 2.079 246 Q HA -0.165 4.186 4.340 0.019 0.000 0.200 246 Q C 2.244 178.167 176.000 -0.129 0.000 0.974 246 Q CA 1.899 57.624 55.803 -0.129 0.000 0.840 246 Q CB -0.167 28.577 28.738 0.011 0.000 0.898 246 Q HN 0.635 nan 8.270 nan 0.000 0.430 247 I N 0.589 121.058 120.570 -0.168 0.000 2.163 247 I HA -0.284 3.897 4.170 0.019 0.000 0.243 247 I C 2.342 178.397 176.117 -0.104 0.000 1.085 247 I CA 0.779 61.998 61.300 -0.135 0.000 1.347 247 I CB -0.263 37.624 38.000 -0.187 0.000 1.044 247 I HN 0.326 nan 8.210 nan 0.000 0.408 248 L N 1.041 122.191 121.223 -0.122 0.000 2.093 248 L HA -0.079 4.272 4.340 0.019 0.000 0.208 248 L C 2.514 179.329 176.870 -0.092 0.000 1.085 248 L CA 1.928 56.714 54.840 -0.091 0.000 0.755 248 L CB -0.684 41.319 42.059 -0.093 0.000 0.904 248 L HN 0.166 nan 8.230 nan 0.000 0.435 249 A N -1.156 121.592 122.820 -0.120 0.000 1.933 249 A HA -0.238 4.093 4.320 0.019 0.000 0.218 249 A C 2.220 179.763 177.584 -0.069 0.000 1.175 249 A CA 1.815 53.789 52.037 -0.105 0.000 0.628 249 A CB -0.493 18.424 19.000 -0.138 0.000 0.814 249 A HN 0.641 nan 8.150 nan 0.000 0.444 250 Q N -0.777 118.986 119.800 -0.062 0.000 2.083 250 Q HA -0.125 4.227 4.340 0.019 0.000 0.198 250 Q C 1.974 177.955 176.000 -0.033 0.000 0.969 250 Q CA 1.333 57.112 55.803 -0.040 0.000 0.838 250 Q CB -0.108 28.610 28.738 -0.033 0.000 0.900 250 Q HN 0.730 nan 8.270 nan 0.000 0.436 251 E N 0.144 120.322 120.200 -0.035 0.000 2.106 251 E HA -0.120 4.241 4.350 0.019 0.000 0.192 251 E C 1.553 178.138 176.600 -0.024 0.000 0.984 251 E CA 0.989 57.375 56.400 -0.024 0.000 0.806 251 E CB 0.056 29.745 29.700 -0.019 0.000 0.750 251 E HN 0.267 nan 8.360 nan 0.000 0.458 252 A N 0.896 123.696 122.820 -0.033 0.000 2.195 252 A HA -0.026 4.305 4.320 0.019 0.000 0.210 252 A C 0.439 178.005 177.584 -0.031 0.000 1.165 252 A CA 0.295 52.312 52.037 -0.032 0.000 0.806 252 A CB 0.341 19.317 19.000 -0.041 0.000 0.847 252 A HN 0.169 nan 8.150 nan 0.000 0.482 253 D N -0.609 119.772 120.400 -0.032 0.000 2.718 253 D HA -0.126 4.525 4.640 0.019 0.000 0.242 253 D C -0.059 176.222 176.300 -0.032 0.000 1.123 253 D CA 1.075 55.058 54.000 -0.028 0.000 0.690 253 D CB -1.741 39.047 40.800 -0.020 0.000 1.059 253 D HN 0.932 nan 8.370 nan 0.000 0.429 254 V N -2.671 117.218 119.914 -0.043 0.000 3.155 254 V HA 0.884 5.015 4.120 0.019 0.000 0.313 254 V C 1.047 177.107 176.094 -0.056 0.000 1.162 254 V CA -0.148 62.124 62.300 -0.047 0.000 1.048 254 V CB 1.573 33.364 31.823 -0.054 0.000 1.092 254 V HN 0.295 nan 8.190 nan 0.000 0.447 255 T N -1.155 113.366 114.554 -0.055 0.000 2.766 255 T HA 0.562 4.923 4.350 0.019 0.000 0.295 255 T C 1.342 175.976 174.700 -0.109 0.000 1.024 255 T CA 0.257 62.321 62.100 -0.060 0.000 1.018 255 T CB 1.071 69.913 68.868 -0.042 0.000 1.002 255 T HN 1.608 nan 8.240 nan 0.000 0.532 256 A N 0.551 123.288 122.820 -0.138 0.000 1.902 256 A HA -0.062 4.270 4.320 0.019 0.000 0.217 256 A C 2.348 179.777 177.584 -0.258 0.000 1.181 256 A CA 1.149 53.003 52.037 -0.306 0.000 0.623 256 A CB -0.852 17.876 19.000 -0.454 0.000 0.818 256 A HN 0.865 nan 8.150 nan 0.000 0.443 257 E N 0.073 120.189 120.200 -0.140 0.000 2.118 257 E HA -0.149 4.212 4.350 0.019 0.000 0.195 257 E C 2.320 178.859 176.600 -0.100 0.000 0.992 257 E CA 1.295 57.632 56.400 -0.105 0.000 0.804 257 E CB -0.651 29.018 29.700 -0.051 0.000 0.741 257 E HN 0.580 nan 8.360 nan 0.000 0.458 258 A N 1.340 124.106 122.820 -0.091 0.000 1.898 258 A HA -0.064 4.267 4.320 0.019 0.000 0.216 258 A C 2.432 179.958 177.584 -0.096 0.000 1.181 258 A CA 2.049 54.039 52.037 -0.077 0.000 0.620 258 A CB -0.618 18.343 19.000 -0.065 0.000 0.819 258 A HN 0.267 nan 8.150 nan 0.000 0.442 259 A N -0.039 122.701 122.820 -0.133 0.000 1.908 259 A HA -0.201 4.130 4.320 0.019 0.000 0.218 259 A C 2.098 179.588 177.584 -0.157 0.000 1.181 259 A CA 1.942 53.889 52.037 -0.151 0.000 0.627 259 A CB -0.482 18.397 19.000 -0.203 0.000 0.818 259 A HN 0.555 nan 8.150 nan 0.000 0.445 260 K N -0.636 119.652 120.400 -0.187 0.000 2.063 260 K HA -0.147 4.184 4.320 0.019 0.000 0.208 260 K C 2.301 178.862 176.600 -0.066 0.000 1.048 260 K CA 1.552 57.733 56.287 -0.178 0.000 0.928 260 K CB -0.198 32.179 32.500 -0.204 0.000 0.713 260 K HN 0.426 nan 8.250 nan 0.000 0.442 261 R N 0.376 120.854 120.500 -0.037 0.000 2.081 261 R HA -0.089 4.262 4.340 0.019 0.000 0.235 261 R C 2.315 178.619 176.300 0.006 0.000 1.131 261 R CA 1.242 57.352 56.100 0.016 0.000 0.960 261 R CB -0.415 29.874 30.300 -0.018 0.000 0.856 261 R HN 0.021 nan 8.270 nan 0.000 0.436 262 V N 1.583 121.472 119.914 -0.042 0.000 2.358 262 V HA -0.203 3.928 4.120 0.019 0.000 0.246 262 V C 2.310 178.359 176.094 -0.075 0.000 1.047 262 V CA 1.554 63.818 62.300 -0.060 0.000 1.035 262 V CB -0.418 31.360 31.823 -0.074 0.000 0.658 262 V HN 0.266 nan 8.190 nan 0.000 0.452 263 L N -1.400 119.773 121.223 -0.084 0.000 2.191 263 L HA -0.169 4.183 4.340 0.019 0.000 0.212 263 L C 2.307 179.126 176.870 -0.084 0.000 1.103 263 L CA 1.664 56.436 54.840 -0.113 0.000 0.769 263 L CB -0.489 41.498 42.059 -0.120 0.000 0.908 263 L HN 0.275 nan 8.230 nan 0.000 0.438 264 F N -0.708 119.159 119.950 -0.139 0.000 2.186 264 F HA -0.199 4.339 4.527 0.018 0.000 0.299 264 F C 2.268 177.981 175.800 -0.145 0.000 1.090 264 F CA 0.599 58.528 58.000 -0.119 0.000 1.307 264 F CB 0.252 39.198 39.000 -0.091 0.000 1.019 264 F HN -0.214 nan 8.300 nan 0.000 0.489 265 V N 0.059 120.007 119.914 0.055 0.000 2.453 265 V HA -0.339 3.793 4.120 0.019 0.000 0.247 265 V C 2.192 178.183 176.094 -0.171 0.000 1.048 265 V CA 1.758 64.025 62.300 -0.056 0.000 1.049 265 V CB -0.400 31.377 31.823 -0.077 0.000 0.672 265 V HN 0.398 nan 8.190 nan 0.000 0.457 266 M N -0.746 118.687 119.600 -0.279 0.000 2.117 266 M HA -0.234 4.257 4.480 0.019 0.000 0.262 266 M C 2.257 178.099 176.300 -0.764 0.000 1.065 266 M CA 2.073 57.007 55.300 -0.610 0.000 1.114 266 M CB -0.377 31.794 32.600 -0.715 0.000 1.361 266 M HN 0.452 nan 8.290 nan 0.000 0.408 267 C N 0.311 119.384 119.300 -0.378 0.000 2.413 267 C HA -0.112 4.359 4.460 0.019 0.000 0.277 267 C C 2.650 177.691 174.990 0.085 0.000 1.265 267 C CA 0.704 59.681 59.018 -0.067 0.000 1.752 267 C CB -1.290 26.382 27.740 -0.113 0.000 1.998 267 C HN 0.532 nan 8.230 nan 0.000 0.489 268 R N 0.975 121.479 120.500 0.007 0.000 2.115 268 R HA -0.044 4.307 4.340 0.019 0.000 0.230 268 R C 1.946 178.214 176.300 -0.053 0.000 1.111 268 R CA 0.957 57.045 56.100 -0.020 0.000 0.976 268 R CB -0.737 29.527 30.300 -0.060 0.000 0.870 268 R HN 0.594 nan 8.270 nan 0.000 0.445 269 E N -0.523 119.598 120.200 -0.132 0.000 2.110 269 E HA -0.163 4.199 4.350 0.019 0.000 0.193 269 E C 1.867 178.479 176.600 0.020 0.000 0.988 269 E CA 0.645 56.970 56.400 -0.125 0.000 0.804 269 E CB -0.152 29.395 29.700 -0.256 0.000 0.745 269 E HN 0.364 nan 8.360 nan 0.000 0.458 270 W N 1.606 122.962 121.300 0.094 0.000 2.425 270 W HA -0.068 4.603 4.660 0.019 0.000 0.277 270 W C 1.852 178.459 176.519 0.146 0.000 1.231 270 W CA 0.632 58.064 57.345 0.145 0.000 1.248 270 W CB -0.505 29.082 29.460 0.211 0.000 1.117 270 W HN 0.259 nan 8.180 nan 0.000 0.568 271 E N -0.063 120.288 120.200 0.253 0.000 2.072 271 E HA -0.183 4.179 4.350 0.019 0.000 0.190 271 E C 2.104 178.750 176.600 0.077 0.000 0.982 271 E CA 0.962 57.347 56.400 -0.025 0.000 0.803 271 E CB -0.656 28.642 29.700 -0.670 0.000 0.755 271 E HN 0.047 nan 8.360 nan 0.000 0.453 272 L N 1.704 122.953 121.223 0.044 0.000 2.046 272 L HA -0.169 4.182 4.340 0.019 0.000 0.208 272 L C 2.377 179.329 176.870 0.138 0.000 1.077 272 L CA 1.790 56.671 54.840 0.069 0.000 0.747 272 L CB -0.374 41.701 42.059 0.027 0.000 0.896 272 L HN -0.080 nan 8.230 nan 0.000 0.432 273 R N -1.710 118.898 120.500 0.181 0.000 2.081 273 R HA -0.265 4.086 4.340 0.019 0.000 0.235 273 R C 2.455 178.878 176.300 0.206 0.000 1.131 273 R CA 1.733 57.950 56.100 0.194 0.000 0.960 273 R CB -0.464 29.995 30.300 0.264 0.000 0.856 273 R HN 0.669 nan 8.270 nan 0.000 0.436 274 H N 0.249 119.424 119.070 0.176 0.000 2.290 274 H HA -0.127 4.440 4.556 0.018 0.000 0.298 274 H C 1.999 177.407 175.328 0.133 0.000 1.087 274 H CA 2.438 58.581 56.048 0.159 0.000 1.291 274 H CB -0.040 29.858 29.762 0.227 0.000 1.369 274 H HN 0.319 nan 8.280 nan 0.000 0.492 275 Q N -0.147 119.780 119.800 0.212 0.000 2.096 275 Q HA -0.135 4.216 4.340 0.019 0.000 0.204 275 Q C 2.589 178.605 176.000 0.026 0.000 0.982 275 Q CA 1.700 57.569 55.803 0.109 0.000 0.850 275 Q CB -0.053 28.798 28.738 0.188 0.000 0.901 275 Q HN 0.500 nan 8.270 nan 0.000 0.422 276 L N 0.100 121.353 121.223 0.050 0.000 2.056 276 L HA -0.191 4.160 4.340 0.019 0.000 0.207 276 L C 2.262 179.136 176.870 0.008 0.000 1.078 276 L CA 0.873 55.733 54.840 0.032 0.000 0.749 276 L CB -0.322 41.767 42.059 0.050 0.000 0.901 276 L HN 0.260 nan 8.230 nan 0.000 0.433 277 L N -1.186 120.034 121.223 -0.004 0.000 2.093 277 L HA -0.171 4.181 4.340 0.019 0.000 0.208 277 L C 2.484 179.317 176.870 -0.061 0.000 1.085 277 L CA 0.686 55.514 54.840 -0.020 0.000 0.755 277 L CB -0.403 41.651 42.059 -0.009 0.000 0.904 277 L HN 0.046 nan 8.230 nan 0.000 0.435 278 V N -0.029 119.805 119.914 -0.133 0.000 2.427 278 V HA -0.256 3.875 4.120 0.019 0.000 0.248 278 V C 2.714 178.775 176.094 -0.055 0.000 1.051 278 V CA 1.701 63.923 62.300 -0.129 0.000 1.048 278 V CB -0.656 31.035 31.823 -0.219 0.000 0.666 278 V HN 0.467 nan 8.190 nan 0.000 0.456 279 A N 0.722 123.520 122.820 -0.036 0.000 1.902 279 A HA -0.269 4.062 4.320 0.019 0.000 0.217 279 A C 2.336 179.917 177.584 -0.006 0.000 1.181 279 A CA 2.170 54.201 52.037 -0.010 0.000 0.623 279 A CB -0.538 18.464 19.000 0.003 0.000 0.818 279 A HN 0.586 nan 8.150 nan 0.000 0.443 280 R N -0.263 120.234 120.500 -0.005 0.000 2.081 280 R HA -0.018 4.333 4.340 0.019 0.000 0.235 280 R C 2.016 178.316 176.300 -0.001 0.000 1.131 280 R CA 1.525 57.626 56.100 0.001 0.000 0.960 280 R CB -0.617 29.686 30.300 0.006 0.000 0.856 280 R HN 0.455 nan 8.270 nan 0.000 0.436 281 L N 0.224 121.443 121.223 -0.006 0.000 1.971 281 L HA -0.250 4.101 4.340 0.019 0.000 0.215 281 L C 2.512 179.382 176.870 -0.001 0.000 1.072 281 L CA 2.161 56.999 54.840 -0.003 0.000 0.758 281 L CB -0.550 41.504 42.059 -0.008 0.000 0.889 281 L HN 0.441 nan 8.230 nan 0.000 0.433 282 S N -1.002 114.696 115.700 -0.003 0.000 2.356 282 S HA -0.179 4.302 4.470 0.019 0.000 0.223 282 S C 2.070 176.671 174.600 0.002 0.000 1.032 282 S CA 1.182 59.383 58.200 0.000 0.000 1.005 282 S CB -0.190 63.010 63.200 0.000 0.000 0.867 282 S HN 0.567 nan 8.310 nan 0.000 0.449 283 A N 1.138 123.959 122.820 0.003 0.000 1.903 283 A HA -0.201 4.130 4.320 0.019 0.000 0.219 283 A C 1.874 179.460 177.584 0.004 0.000 1.191 283 A CA 2.072 54.111 52.037 0.004 0.000 0.638 283 A CB -0.865 18.139 19.000 0.005 0.000 0.823 283 A HN 0.722 nan 8.150 nan 0.000 0.451 284 E N -1.796 118.407 120.200 0.004 0.000 2.511 284 E HA 0.263 4.624 4.350 0.019 0.000 0.196 284 E C 1.114 177.716 176.600 0.003 0.000 1.066 284 E CA 0.345 56.748 56.400 0.004 0.000 0.871 284 E CB -0.165 29.537 29.700 0.004 0.000 0.863 284 E HN 0.837 nan 8.360 nan 0.000 0.520 285 G N 0.759 109.560 108.800 0.003 0.000 2.141 285 G HA2 -0.278 3.693 3.960 0.019 0.000 0.242 285 G HA3 -0.278 3.693 3.960 0.019 0.000 0.242 285 G C 0.663 175.564 174.900 0.002 0.000 0.982 285 G CA 0.205 45.306 45.100 0.002 0.000 0.662 285 G HN 0.286 nan 8.290 nan 0.000 0.527 286 L N 0.010 121.234 121.223 0.002 0.000 2.693 286 L HA 0.364 4.715 4.340 0.019 0.000 0.235 286 L C 1.154 178.026 176.870 0.004 0.000 1.127 286 L CA 0.075 54.916 54.840 0.002 0.000 0.914 286 L CB 0.590 42.650 42.059 0.002 0.000 1.193 286 L HN 0.362 nan 8.230 nan 0.000 0.502 287 E N 2.172 122.375 120.200 0.005 0.000 2.052 287 E HA 0.149 4.510 4.350 0.019 0.000 0.283 287 E C -0.023 176.583 176.600 0.010 0.000 1.071 287 E CA -0.326 56.080 56.400 0.010 0.000 0.851 287 E CB 0.768 30.474 29.700 0.009 0.000 1.066 287 E HN 0.146 nan 8.360 nan 0.000 0.396 288 T N 1.475 116.035 114.554 0.010 0.000 2.824 288 T HA 0.267 4.629 4.350 0.019 0.000 0.277 288 T C -1.830 172.878 174.700 0.014 0.000 0.975 288 T CA -1.568 60.536 62.100 0.007 0.000 0.966 288 T CB 1.163 70.031 68.868 -0.001 0.000 1.054 288 T HN 0.216 nan 8.240 nan 0.000 0.533 289 P HA 0.078 nan 4.420 nan 0.000 0.218 289 P C 1.716 179.030 177.300 0.023 0.000 1.149 289 P CA 0.968 64.077 63.100 0.015 0.000 0.817 289 P CB -0.360 31.344 31.700 0.007 0.000 0.785 290 G N -0.417 108.393 108.800 0.016 0.000 2.394 290 G HA2 -0.168 3.803 3.960 0.019 0.000 0.215 290 G HA3 -0.168 3.803 3.960 0.019 0.000 0.215 290 G C 1.439 176.375 174.900 0.059 0.000 1.165 290 G CA 0.346 45.458 45.100 0.021 0.000 0.784 290 G HN 0.213 nan 8.290 nan 0.000 0.535 291 L N 0.592 121.847 121.223 0.052 0.000 2.109 291 L HA 0.036 4.387 4.340 0.019 0.000 0.207 291 L C 3.361 180.310 176.870 0.131 0.000 1.086 291 L CA 0.784 55.687 54.840 0.105 0.000 0.760 291 L CB -0.323 41.773 42.059 0.060 0.000 0.910 291 L HN 0.300 nan 8.230 nan 0.000 0.437 292 A N 0.202 123.068 122.820 0.077 0.000 1.933 292 A HA -0.162 4.169 4.320 0.019 0.000 0.218 292 A C 2.515 180.145 177.584 0.076 0.000 1.175 292 A CA 1.750 53.824 52.037 0.061 0.000 0.628 292 A CB -0.569 18.453 19.000 0.038 0.000 0.814 292 A HN 0.394 nan 8.150 nan 0.000 0.444 293 A N -1.665 121.207 122.820 0.088 0.000 1.897 293 A HA -0.034 4.297 4.320 0.019 0.000 0.215 293 A C 2.132 179.791 177.584 0.124 0.000 1.181 293 A CA 1.534 53.624 52.037 0.088 0.000 0.620 293 A CB -0.778 18.265 19.000 0.073 0.000 0.821 293 A HN 0.681 nan 8.150 nan 0.000 0.443 294 Y N 1.245 121.558 120.300 0.022 0.000 2.145 294 Y HA -0.219 4.342 4.550 0.018 0.000 0.286 294 Y C 2.470 178.404 175.900 0.056 0.000 1.145 294 Y CA 2.311 60.428 58.100 0.029 0.000 1.148 294 Y CB -0.365 38.104 38.460 0.016 0.000 0.981 294 Y HN 0.200 nan 8.280 nan 0.000 0.507 295 V N -1.140 118.795 119.914 0.035 0.000 2.626 295 V HA -0.188 3.943 4.120 0.019 0.000 0.252 295 V C 2.032 178.135 176.094 0.014 0.000 1.067 295 V CA 2.153 64.446 62.300 -0.011 0.000 1.081 295 V CB -0.872 30.973 31.823 0.037 0.000 0.686 295 V HN 0.547 nan 8.190 nan 0.000 0.468 296 E N 1.517 121.722 120.200 0.009 0.000 2.107 296 E HA -0.049 4.312 4.350 0.019 0.000 0.191 296 E C 2.212 178.811 176.600 -0.002 0.000 0.982 296 E CA 1.185 57.583 56.400 -0.002 0.000 0.809 296 E CB -0.567 29.175 29.700 0.070 0.000 0.756 296 E HN 0.630 nan 8.360 nan 0.000 0.459 297 G N 1.590 110.386 108.800 -0.006 0.000 2.440 297 G HA2 -0.247 3.724 3.960 0.019 0.000 0.218 297 G HA3 -0.247 3.724 3.960 0.019 0.000 0.218 297 G C 1.586 176.435 174.900 -0.084 0.000 1.154 297 G CA 0.766 45.873 45.100 0.012 0.000 0.767 297 G HN 0.219 nan 8.290 nan 0.000 0.552 298 L N 0.024 121.091 121.223 -0.259 0.000 2.093 298 L HA -0.013 4.338 4.340 0.019 0.000 0.208 298 L C 2.708 179.341 176.870 -0.395 0.000 1.085 298 L CA 1.291 55.957 54.840 -0.291 0.000 0.755 298 L CB -0.414 41.453 42.059 -0.320 0.000 0.904 298 L HN 0.372 nan 8.230 nan 0.000 0.435 299 E N 0.220 120.080 120.200 -0.567 0.000 2.038 299 E HA -0.267 4.094 4.350 0.019 0.000 0.195 299 E C 2.181 178.305 176.600 -0.793 0.000 1.000 299 E CA 1.752 57.558 56.400 -0.991 0.000 0.803 299 E CB -0.205 28.785 29.700 -1.183 0.000 0.750 299 E HN 0.463 nan 8.360 nan 0.000 0.448 300 Y N 0.796 120.897 120.300 -0.330 0.000 2.352 300 Y HA -0.151 4.410 4.550 0.019 0.000 0.292 300 Y C 2.529 178.323 175.900 -0.178 0.000 1.136 300 Y CA 1.251 59.227 58.100 -0.208 0.000 1.227 300 Y CB 0.026 38.410 38.460 -0.126 0.000 0.991 300 Y HN 0.152 nan 8.280 nan 0.000 0.545 301 Q N -0.528 119.240 119.800 -0.053 0.000 2.119 301 Q HA -0.192 4.160 4.340 0.019 0.000 0.201 301 Q C 2.213 178.147 176.000 -0.110 0.000 0.972 301 Q CA 1.423 57.196 55.803 -0.050 0.000 0.847 301 Q CB -0.165 28.612 28.738 0.064 0.000 0.903 301 Q HN 0.582 nan 8.270 nan 0.000 0.433 302 M N 0.265 119.779 119.600 -0.144 0.000 2.099 302 M HA -0.151 4.340 4.480 0.019 0.000 0.262 302 M C 2.509 178.829 176.300 0.033 0.000 1.067 302 M CA 1.730 56.967 55.300 -0.105 0.000 1.124 302 M CB -0.254 32.129 32.600 -0.362 0.000 1.353 302 M HN 0.198 nan 8.290 nan 0.000 0.410 303 S N -0.064 115.636 115.700 0.001 0.000 2.383 303 S HA -0.039 4.442 4.470 0.019 0.000 0.227 303 S C 2.015 176.627 174.600 0.020 0.000 1.026 303 S CA 1.082 59.333 58.200 0.086 0.000 0.981 303 S CB -1.216 62.019 63.200 0.058 0.000 0.818 303 S HN 0.526 nan 8.310 nan 0.000 0.472 304 G N 2.145 110.882 108.800 -0.104 0.000 2.402 304 G HA2 -0.238 3.733 3.960 0.019 0.000 0.216 304 G HA3 -0.238 3.733 3.960 0.019 0.000 0.216 304 G C 1.418 176.096 174.900 -0.369 0.000 1.162 304 G CA 0.850 45.792 45.100 -0.264 0.000 0.777 304 G HN 0.623 nan 8.290 nan 0.000 0.539 305 N N 0.461 118.929 118.700 -0.387 0.000 2.166 305 N HA -0.111 4.640 4.740 0.019 0.000 0.186 305 N C 2.004 177.651 175.510 0.227 0.000 1.019 305 N CA 1.701 54.712 53.050 -0.064 0.000 0.856 305 N CB -0.224 38.356 38.487 0.155 0.000 0.993 305 N HN 0.517 nan 8.380 nan 0.000 0.426 306 E N -0.678 119.632 120.200 0.183 0.000 2.072 306 E HA -0.168 4.193 4.350 0.019 0.000 0.191 306 E C 1.830 178.478 176.600 0.080 0.000 0.985 306 E CA 0.804 57.330 56.400 0.209 0.000 0.801 306 E CB -0.147 29.731 29.700 0.296 0.000 0.750 306 E HN 0.354 nan 8.360 nan 0.000 0.452 307 L N 0.125 121.389 121.223 0.067 0.000 2.027 307 L HA -0.096 4.256 4.340 0.019 0.000 0.206 307 L C 2.025 178.898 176.870 0.005 0.000 1.074 307 L CA 1.978 56.825 54.840 0.013 0.000 0.745 307 L CB -0.868 41.204 42.059 0.022 0.000 0.898 307 L HN 0.391 nan 8.230 nan 0.000 0.433 308 W N 0.209 121.457 121.300 -0.087 0.000 2.335 308 W HA -0.244 4.427 4.660 0.019 0.000 0.311 308 W C 2.573 179.065 176.519 -0.044 0.000 1.213 308 W CA 2.332 59.656 57.345 -0.035 0.000 1.274 308 W CB -0.576 28.942 29.460 0.096 0.000 1.148 308 W HN 0.145 nan 8.180 nan 0.000 0.498 309 S N 0.179 115.936 115.700 0.095 0.000 2.383 309 S HA -0.288 4.193 4.470 0.019 0.000 0.229 309 S C 1.569 175.894 174.600 -0.458 0.000 1.030 309 S CA 1.804 59.951 58.200 -0.089 0.000 1.002 309 S CB -0.507 62.826 63.200 0.223 0.000 0.829 309 S HN 0.474 nan 8.310 nan 0.000 0.467 310 Q N 0.029 119.457 119.800 -0.620 0.000 2.435 310 Q HA -0.002 4.349 4.340 0.019 0.000 0.207 310 Q C 1.776 177.593 176.000 -0.304 0.000 0.956 310 Q CA 1.337 56.766 55.803 -0.624 0.000 0.917 310 Q CB 0.090 28.567 28.738 -0.435 0.000 0.997 310 Q HN 0.758 nan 8.270 nan 0.000 0.497 311 T N -5.825 108.527 114.554 -0.337 0.000 3.009 311 T HA 0.065 4.426 4.350 0.019 0.000 0.267 311 T C 0.702 175.182 174.700 -0.366 0.000 0.942 311 T CA -0.131 61.805 62.100 -0.273 0.000 0.883 311 T CB 0.380 69.131 68.868 -0.195 0.000 1.192 311 T HN -0.021 nan 8.240 nan 0.000 0.524 312 T N 2.204 116.366 114.554 -0.654 0.000 2.919 312 T HA 0.354 4.715 4.350 0.019 0.000 0.302 312 T C 0.970 175.398 174.700 -0.455 0.000 1.031 312 T CA -0.534 61.129 62.100 -0.729 0.000 1.127 312 T CB 0.179 68.159 68.868 -1.480 0.000 0.952 312 T HN 0.064 nan 8.240 nan 0.000 0.540 313 L N 4.343 125.388 121.223 -0.298 0.000 2.478 313 L HA 0.254 4.606 4.340 0.019 0.000 0.223 313 L C 2.550 179.346 176.870 -0.124 0.000 1.140 313 L CA 1.058 55.802 54.840 -0.160 0.000 0.842 313 L CB -0.965 41.028 42.059 -0.109 0.000 0.953 313 L HN 0.683 nan 8.230 nan 0.000 0.452 314 R N -0.969 119.392 120.500 -0.233 0.000 2.159 314 R HA -0.199 4.152 4.340 0.019 0.000 0.237 314 R C 1.055 177.373 176.300 0.030 0.000 1.131 314 R CA 1.453 57.473 56.100 -0.132 0.000 0.982 314 R CB 0.021 30.185 30.300 -0.226 0.000 0.868 314 R HN 0.298 nan 8.270 nan 0.000 0.453 315 Y N -0.775 119.484 120.300 -0.069 0.000 2.458 315 Y HA 0.280 4.841 4.550 0.019 0.000 0.256 315 Y C 0.756 176.646 175.900 -0.015 0.000 1.159 315 Y CA -0.743 57.339 58.100 -0.030 0.000 1.261 315 Y CB -0.080 38.351 38.460 -0.049 0.000 1.119 315 Y HN -0.119 nan 8.280 nan 0.000 0.524 316 S N 0.004 115.772 115.700 0.113 0.000 2.572 316 S HA 0.344 4.825 4.470 0.019 0.000 0.279 316 S C 0.590 175.236 174.600 0.075 0.000 1.341 316 S CA -0.172 58.069 58.200 0.068 0.000 1.043 316 S CB 0.169 63.380 63.200 0.019 0.000 0.887 316 S HN 0.145 nan 8.310 nan 0.000 0.516 317 V N 0.000 119.950 119.914 0.060 0.000 2.409 317 V HA 0.000 4.131 4.120 0.019 0.000 0.244 317 V CA 0.000 62.334 62.300 0.056 0.000 1.235 317 V CB 0.000 31.852 31.823 0.048 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556