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 3me3_1_A DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.014 176.000 0.023 0.000 1.003 14 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 14 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 15 T N -2.712 111.863 114.554 0.035 0.000 2.901 15 T HA 0.502 4.840 4.350 -0.019 0.000 0.293 15 T C 0.177 174.906 174.700 0.049 0.000 1.084 15 T CA 0.385 62.506 62.100 0.035 0.000 1.008 15 T CB 1.643 70.529 68.868 0.030 0.000 1.170 15 T HN 0.753 nan 8.240 nan 0.000 0.509 16 Q N 0.961 120.789 119.800 0.047 0.000 2.480 16 Q HA -0.222 4.107 4.340 -0.019 0.000 0.265 16 Q C -0.195 175.858 176.000 0.088 0.000 1.072 16 Q CA 0.672 56.512 55.803 0.062 0.000 1.018 16 Q CB -1.594 27.178 28.738 0.058 0.000 1.433 16 Q HN 0.772 nan 8.270 nan 0.000 0.513 17 Q N -2.161 117.684 119.800 0.075 0.000 2.435 17 Q HA -0.250 4.078 4.340 -0.019 0.000 0.286 17 Q C 0.654 176.727 176.000 0.122 0.000 1.229 17 Q CA 1.466 57.319 55.803 0.083 0.000 0.884 17 Q CB -1.958 26.824 28.738 0.073 0.000 1.245 17 Q HN 0.685 nan 8.270 nan 0.000 0.488 18 L N -1.109 120.185 121.223 0.118 0.000 2.201 18 L HA -0.168 4.160 4.340 -0.019 0.000 0.212 18 L C 2.454 179.419 176.870 0.157 0.000 1.105 18 L CA 1.489 56.406 54.840 0.128 0.000 0.775 18 L CB -0.453 41.666 42.059 0.100 0.000 0.913 18 L HN 0.500 nan 8.230 nan 0.000 0.440 19 H N 0.164 119.263 119.070 0.047 0.000 2.326 19 H HA -0.133 4.411 4.556 -0.021 0.000 0.301 19 H C 2.181 177.538 175.328 0.048 0.000 1.081 19 H CA 1.240 57.309 56.048 0.035 0.000 1.334 19 H CB 0.435 30.201 29.762 0.008 0.000 1.385 19 H HN 0.331 nan 8.280 nan 0.000 0.504 20 A N 1.236 124.028 122.820 -0.047 0.000 1.933 20 A HA -0.102 4.207 4.320 -0.019 0.000 0.218 20 A C 2.615 180.340 177.584 0.234 0.000 1.175 20 A CA 1.451 53.438 52.037 -0.084 0.000 0.628 20 A CB -0.956 17.889 19.000 -0.258 0.000 0.814 20 A HN 0.586 nan 8.150 nan 0.000 0.444 21 A N -0.725 122.243 122.820 0.247 0.000 1.978 21 A HA -0.109 4.200 4.320 -0.019 0.000 0.220 21 A C 2.085 179.800 177.584 0.219 0.000 1.170 21 A CA 1.785 53.996 52.037 0.290 0.000 0.636 21 A CB -0.483 18.637 19.000 0.201 0.000 0.810 21 A HN 0.542 nan 8.150 nan 0.000 0.448 22 M N -0.357 119.325 119.600 0.137 0.000 2.495 22 M HA 0.214 4.683 4.480 -0.019 0.000 0.237 22 M C 0.914 177.268 176.300 0.089 0.000 1.131 22 M CA -0.001 55.355 55.300 0.093 0.000 1.032 22 M CB -0.069 32.573 32.600 0.071 0.000 1.513 22 M HN 0.385 nan 8.290 nan 0.000 0.488 23 A N 0.932 123.815 122.820 0.105 0.000 2.498 23 A HA 0.275 4.584 4.320 -0.019 0.000 0.239 23 A C 0.916 178.607 177.584 0.178 0.000 1.068 23 A CA 0.781 52.858 52.037 0.066 0.000 0.766 23 A CB -0.308 18.676 19.000 -0.027 0.000 1.003 23 A HN 0.593 nan 8.150 nan 0.000 0.497 24 D N 0.384 120.850 120.400 0.109 0.000 2.355 24 D HA 0.343 4.972 4.640 -0.019 0.000 0.218 24 D C 0.815 177.215 176.300 0.166 0.000 1.004 24 D CA 1.299 55.379 54.000 0.133 0.000 0.880 24 D CB -0.212 40.631 40.800 0.070 0.000 0.911 24 D HN 1.000 nan 8.370 nan 0.000 0.528 25 T N -5.663 108.958 114.554 0.112 0.000 2.896 25 T HA 0.457 4.795 4.350 -0.019 0.000 0.297 25 T C 0.437 175.070 174.700 -0.111 0.000 1.108 25 T CA -0.630 61.521 62.100 0.085 0.000 1.004 25 T CB 1.567 70.461 68.868 0.043 0.000 1.159 25 T HN 0.052 nan 8.240 nan 0.000 0.499 26 F N 1.062 120.864 119.950 -0.246 0.000 2.186 26 F HA 0.042 4.552 4.527 -0.028 0.000 0.299 26 F C 1.895 177.569 175.800 -0.210 0.000 1.090 26 F CA 1.082 58.827 58.000 -0.425 0.000 1.307 26 F CB -0.177 38.701 39.000 -0.205 0.000 1.019 26 F HN 0.535 nan 8.300 nan 0.000 0.489 27 L N 0.971 122.154 121.223 -0.066 0.000 2.013 27 L HA -0.230 4.099 4.340 -0.019 0.000 0.212 27 L C 2.286 179.022 176.870 -0.224 0.000 1.073 27 L CA 2.333 57.095 54.840 -0.131 0.000 0.753 27 L CB -1.178 40.867 42.059 -0.022 0.000 0.890 27 L HN 0.231 nan 8.230 nan 0.000 0.432 28 E N -1.320 118.773 120.200 -0.177 0.000 2.072 28 E HA -0.283 4.056 4.350 -0.019 0.000 0.191 28 E C 2.239 178.682 176.600 -0.262 0.000 0.985 28 E CA 1.549 57.843 56.400 -0.176 0.000 0.801 28 E CB -0.341 29.294 29.700 -0.108 0.000 0.750 28 E HN 0.702 nan 8.360 nan 0.000 0.452 29 H N -0.085 118.701 119.070 -0.473 0.000 2.289 29 H HA -0.171 4.368 4.556 -0.027 0.000 0.294 29 H C 1.968 176.984 175.328 -0.520 0.000 1.095 29 H CA 2.720 58.428 56.048 -0.568 0.000 1.256 29 H CB -0.270 28.893 29.762 -0.998 0.000 1.359 29 H HN 0.198 nan 8.280 nan 0.000 0.487 30 M N -0.950 118.215 119.600 -0.725 0.000 2.080 30 M HA -0.229 4.239 4.480 -0.019 0.000 0.260 30 M C 2.624 178.702 176.300 -0.370 0.000 1.068 30 M CA 1.697 56.644 55.300 -0.589 0.000 1.109 30 M CB -0.371 31.938 32.600 -0.485 0.000 1.342 30 M HN 0.421 nan 8.290 nan 0.000 0.405 31 C N -0.154 118.974 119.300 -0.287 0.000 2.410 31 C HA -0.117 4.332 4.460 -0.019 0.000 0.281 31 C C 2.469 177.362 174.990 -0.162 0.000 1.318 31 C CA 0.836 59.744 59.018 -0.183 0.000 1.776 31 C CB -1.306 26.353 27.740 -0.136 0.000 1.942 31 C HN 0.451 nan 8.230 nan 0.000 0.508 32 R N -0.136 120.230 120.500 -0.224 0.000 2.317 32 R HA 0.227 4.556 4.340 -0.019 0.000 0.208 32 R C 0.148 176.359 176.300 -0.147 0.000 0.914 32 R CA -0.109 55.894 56.100 -0.162 0.000 1.060 32 R CB -0.030 30.094 30.300 -0.292 0.000 1.015 32 R HN 0.491 nan 8.270 nan 0.000 0.498 33 L N 2.063 123.148 121.223 -0.231 0.000 2.513 33 L HA -0.006 4.322 4.340 -0.019 0.000 0.272 33 L C -0.156 176.657 176.870 -0.096 0.000 1.187 33 L CA 0.355 55.079 54.840 -0.193 0.000 0.895 33 L CB 0.191 42.110 42.059 -0.233 0.000 1.147 33 L HN -0.063 nan 8.230 nan 0.000 0.483 34 D N 3.397 123.764 120.400 -0.055 0.000 2.505 34 D HA 0.212 4.840 4.640 -0.019 0.000 0.250 34 D C 0.746 177.035 176.300 -0.019 0.000 1.164 34 D CA -0.572 53.413 54.000 -0.024 0.000 0.870 34 D CB 1.356 42.159 40.800 0.005 0.000 1.160 34 D HN 0.441 nan 8.370 nan 0.000 0.549 35 I N -0.099 120.458 120.570 -0.021 0.000 2.916 35 I HA 0.039 4.198 4.170 -0.019 0.000 0.267 35 I C 0.335 176.446 176.117 -0.010 0.000 1.263 35 I CA 0.828 62.117 61.300 -0.017 0.000 1.471 35 I CB 0.207 38.196 38.000 -0.018 0.000 1.089 35 I HN 0.047 nan 8.210 nan 0.000 0.468 36 D N 0.988 121.383 120.400 -0.008 0.000 2.363 36 D HA 0.096 4.725 4.640 -0.019 0.000 0.214 36 D C 0.501 176.800 176.300 -0.001 0.000 1.093 36 D CA 0.344 54.340 54.000 -0.006 0.000 0.837 36 D CB 0.583 41.377 40.800 -0.009 0.000 0.948 36 D HN 0.240 nan 8.370 nan 0.000 0.507 37 S N 2.459 118.161 115.700 0.003 0.000 2.466 37 S HA 0.305 4.764 4.470 -0.019 0.000 0.313 37 S C -2.574 172.035 174.600 0.014 0.000 1.078 37 S CA -1.456 56.752 58.200 0.013 0.000 1.115 37 S CB 0.704 63.918 63.200 0.023 0.000 1.006 37 S HN -0.112 nan 8.310 nan 0.000 0.487 38 P HA 0.329 nan 4.420 nan 0.000 0.275 38 P C -2.705 174.606 177.300 0.019 0.000 1.228 38 P CA -1.580 61.528 63.100 0.014 0.000 0.786 38 P CB 0.114 31.822 31.700 0.013 0.000 0.927 39 P HA 0.121 nan 4.420 nan 0.000 0.274 39 P C 0.612 177.923 177.300 0.019 0.000 1.256 39 P CA -0.102 63.009 63.100 0.018 0.000 0.795 39 P CB 0.275 31.977 31.700 0.004 0.000 1.038 40 I N 0.253 120.833 120.570 0.017 0.000 3.433 40 I HA 0.079 4.238 4.170 -0.019 0.000 0.265 40 I C 1.930 178.060 176.117 0.022 0.000 1.186 40 I CA 0.367 61.677 61.300 0.016 0.000 1.008 40 I CB -1.655 36.342 38.000 -0.005 0.000 1.552 40 I HN 0.489 nan 8.210 nan 0.000 0.790 41 T N 1.417 115.995 114.554 0.040 0.000 2.896 41 T HA 0.356 4.695 4.350 -0.019 0.000 0.263 41 T C 1.180 175.937 174.700 0.094 0.000 1.050 41 T CA 1.198 63.358 62.100 0.099 0.000 1.140 41 T CB -0.338 68.635 68.868 0.174 0.000 0.877 41 T HN 1.320 nan 8.240 nan 0.000 0.457 42 A N 2.348 125.117 122.820 -0.085 0.000 2.450 42 A HA 0.470 4.778 4.320 -0.019 0.000 0.255 42 A C 0.460 178.084 177.584 0.068 0.000 1.096 42 A CA -0.301 51.599 52.037 -0.228 0.000 0.778 42 A CB 0.184 18.680 19.000 -0.841 0.000 1.031 42 A HN 0.204 nan 8.150 nan 0.000 0.494 43 R N 2.527 123.210 120.500 0.305 0.000 2.338 43 R HA 0.234 4.563 4.340 -0.019 0.000 0.317 43 R C -0.589 175.833 176.300 0.204 0.000 0.968 43 R CA -0.564 55.649 56.100 0.188 0.000 0.849 43 R CB 0.805 31.193 30.300 0.147 0.000 1.128 43 R HN 0.850 nan 8.270 nan 0.000 0.448 44 N N 1.046 119.810 118.700 0.107 0.000 2.432 44 N HA 0.008 4.737 4.740 -0.019 0.000 0.174 44 N C -0.347 175.156 175.510 -0.011 0.000 1.037 44 N CA 0.677 53.768 53.050 0.069 0.000 0.892 44 N CB 0.401 38.949 38.487 0.101 0.000 1.049 44 N HN 0.462 nan 8.380 nan 0.000 0.442 45 T N 0.878 115.434 114.554 0.003 0.000 2.761 45 T HA 0.391 4.729 4.350 -0.019 0.000 0.296 45 T C 0.682 175.366 174.700 -0.027 0.000 0.934 45 T CA -0.532 61.563 62.100 -0.007 0.000 1.091 45 T CB 1.102 69.971 68.868 0.001 0.000 0.896 45 T HN 0.113 nan 8.240 nan 0.000 0.515 46 G N 2.717 111.495 108.800 -0.036 0.000 2.441 46 G HA2 0.487 4.436 3.960 -0.019 0.000 0.243 46 G HA3 0.487 4.436 3.960 -0.019 0.000 0.243 46 G C -0.388 174.487 174.900 -0.042 0.000 1.281 46 G CA -0.521 44.549 45.100 -0.049 0.000 0.854 46 G HN 0.758 nan 8.290 nan 0.000 0.560 47 I N 1.887 122.422 120.570 -0.058 0.000 2.382 47 I HA 0.289 4.448 4.170 -0.019 0.000 0.286 47 I C -0.231 175.867 176.117 -0.033 0.000 1.002 47 I CA -0.441 60.840 61.300 -0.031 0.000 1.135 47 I CB 1.720 39.711 38.000 -0.015 0.000 1.288 47 I HN 0.219 nan 8.210 nan 0.000 0.448 48 I N 5.906 126.479 120.570 0.005 0.000 2.321 48 I HA 0.329 4.487 4.170 -0.019 0.000 0.291 48 I C -0.619 175.531 176.117 0.054 0.000 0.998 48 I CA -0.384 60.945 61.300 0.049 0.000 1.227 48 I CB 1.183 39.247 38.000 0.107 0.000 1.368 48 I HN 0.515 nan 8.210 nan 0.000 0.466 49 C N 4.045 123.376 119.300 0.052 0.000 2.322 49 C HA 0.390 4.839 4.460 -0.019 0.000 0.324 49 C C 0.696 175.732 174.990 0.077 0.000 1.284 49 C CA -0.668 58.383 59.018 0.055 0.000 1.606 49 C CB 0.853 28.614 27.740 0.036 0.000 2.251 49 C HN 0.674 nan 8.230 nan 0.000 0.502 50 T N 5.171 119.779 114.554 0.090 0.000 2.834 50 T HA 0.255 4.593 4.350 -0.019 0.000 0.298 50 T C 0.362 175.121 174.700 0.099 0.000 0.966 50 T CA 0.083 62.247 62.100 0.108 0.000 1.141 50 T CB 0.014 68.952 68.868 0.116 0.000 0.905 50 T HN 0.375 nan 8.240 nan 0.000 0.535 51 I N 3.048 123.685 120.570 0.111 0.000 2.396 51 I HA 0.658 4.817 4.170 -0.019 0.000 0.292 51 I C 0.940 177.141 176.117 0.139 0.000 0.999 51 I CA -0.125 61.237 61.300 0.103 0.000 1.310 51 I CB 0.800 38.852 38.000 0.086 0.000 1.404 51 I HN 0.819 nan 8.210 nan 0.000 0.496 52 G N 6.383 115.254 108.800 0.117 0.000 2.650 52 G HA2 0.421 4.369 3.960 -0.019 0.000 0.310 52 G HA3 0.421 4.369 3.960 -0.019 0.000 0.310 52 G C -2.578 172.392 174.900 0.115 0.000 1.270 52 G CA -0.268 44.925 45.100 0.154 0.000 0.810 52 G HN 0.263 nan 8.290 nan 0.000 0.493 53 P HA -0.025 nan 4.420 nan 0.000 0.219 53 P C 1.585 178.906 177.300 0.035 0.000 1.146 53 P CA 1.974 65.122 63.100 0.080 0.000 0.808 53 P CB 0.104 31.839 31.700 0.059 0.000 0.779 54 A N -0.223 122.613 122.820 0.027 0.000 2.169 54 A HA 0.061 4.370 4.320 -0.019 0.000 0.212 54 A C 1.778 179.368 177.584 0.010 0.000 1.153 54 A CA 1.303 53.343 52.037 0.007 0.000 0.756 54 A CB -0.565 18.433 19.000 -0.004 0.000 0.813 54 A HN 0.344 nan 8.150 nan 0.000 0.471 55 S N -1.314 114.399 115.700 0.022 0.000 2.893 55 S HA 0.094 4.552 4.470 -0.019 0.000 0.258 55 S C 1.264 175.873 174.600 0.015 0.000 1.034 55 S CA 0.079 58.292 58.200 0.022 0.000 1.167 55 S CB -0.243 62.977 63.200 0.034 0.000 1.137 55 S HN 0.701 nan 8.310 nan 0.000 0.650 56 R N 2.028 122.529 120.500 0.002 0.000 2.276 56 R HA 0.185 4.513 4.340 -0.019 0.000 0.196 56 R C 0.670 176.948 176.300 -0.036 0.000 0.961 56 R CA 0.626 56.709 56.100 -0.029 0.000 1.024 56 R CB -0.425 29.823 30.300 -0.086 0.000 0.940 56 R HN 0.382 nan 8.270 nan 0.000 0.480 57 S N 0.243 115.929 115.700 -0.023 0.000 2.560 57 S HA 0.051 4.509 4.470 -0.019 0.000 0.284 57 S C 1.480 176.075 174.600 -0.008 0.000 1.327 57 S CA -0.598 57.590 58.200 -0.020 0.000 1.055 57 S CB 1.713 64.905 63.200 -0.013 0.000 0.868 57 S HN 0.013 nan 8.310 nan 0.000 0.506 58 V N 2.797 122.704 119.914 -0.011 0.000 2.278 58 V HA -0.239 3.870 4.120 -0.019 0.000 0.251 58 V C 2.757 178.854 176.094 0.006 0.000 1.062 58 V CA 2.543 64.841 62.300 -0.004 0.000 1.038 58 V CB -1.239 30.575 31.823 -0.014 0.000 0.646 58 V HN 1.081 nan 8.190 nan 0.000 0.447 59 E N -0.255 119.946 120.200 0.002 0.000 2.038 59 E HA -0.248 4.091 4.350 -0.019 0.000 0.195 59 E C 2.210 178.825 176.600 0.024 0.000 1.000 59 E CA 2.070 58.475 56.400 0.009 0.000 0.803 59 E CB -0.185 29.517 29.700 0.004 0.000 0.750 59 E HN 0.636 nan 8.360 nan 0.000 0.448 60 T N 1.129 115.694 114.554 0.019 0.000 2.821 60 T HA -0.072 4.266 4.350 -0.019 0.000 0.267 60 T C 1.873 176.595 174.700 0.037 0.000 1.046 60 T CA 0.836 62.950 62.100 0.024 0.000 1.139 60 T CB -0.115 68.762 68.868 0.015 0.000 0.871 60 T HN 0.133 nan 8.240 nan 0.000 0.454 61 L N 0.487 121.733 121.223 0.038 0.000 2.083 61 L HA -0.077 4.252 4.340 -0.019 0.000 0.209 61 L C 2.667 179.591 176.870 0.090 0.000 1.083 61 L CA 1.307 56.178 54.840 0.051 0.000 0.752 61 L CB -0.399 41.686 42.059 0.043 0.000 0.899 61 L HN 0.184 nan 8.230 nan 0.000 0.433 62 K N -0.391 120.078 120.400 0.117 0.000 2.103 62 K HA -0.181 4.128 4.320 -0.019 0.000 0.207 62 K C 2.027 178.739 176.600 0.188 0.000 1.048 62 K CA 1.131 57.556 56.287 0.230 0.000 0.930 62 K CB -0.025 32.581 32.500 0.178 0.000 0.716 62 K HN 0.244 nan 8.250 nan 0.000 0.444 63 E N 0.223 120.484 120.200 0.102 0.000 2.158 63 E HA -0.065 4.274 4.350 -0.019 0.000 0.191 63 E C 2.013 178.628 176.600 0.025 0.000 0.982 63 E CA 0.708 57.145 56.400 0.061 0.000 0.823 63 E CB 0.010 29.738 29.700 0.048 0.000 0.766 63 E HN 0.283 nan 8.360 nan 0.000 0.468 64 M N 0.294 119.910 119.600 0.027 0.000 2.065 64 M HA -0.143 4.326 4.480 -0.019 0.000 0.259 64 M C 2.497 178.779 176.300 -0.030 0.000 1.069 64 M CA 1.280 56.583 55.300 0.004 0.000 1.110 64 M CB -0.935 31.674 32.600 0.014 0.000 1.328 64 M HN 0.084 nan 8.290 nan 0.000 0.405 65 I N 0.123 120.678 120.570 -0.025 0.000 2.127 65 I HA -0.327 3.831 4.170 -0.019 0.000 0.241 65 I C 2.402 178.414 176.117 -0.175 0.000 1.075 65 I CA 1.456 62.698 61.300 -0.096 0.000 1.334 65 I CB -0.476 37.480 38.000 -0.073 0.000 1.040 65 I HN 0.308 nan 8.210 nan 0.000 0.405 66 K N 0.348 120.652 120.400 -0.160 0.000 2.152 66 K HA -0.126 4.183 4.320 -0.019 0.000 0.206 66 K C 2.108 178.620 176.600 -0.147 0.000 1.048 66 K CA 1.550 57.732 56.287 -0.176 0.000 0.933 66 K CB -0.151 32.298 32.500 -0.085 0.000 0.721 66 K HN 0.175 nan 8.250 nan 0.000 0.447 67 S N -1.027 114.606 115.700 -0.111 0.000 2.527 67 S HA 0.052 4.511 4.470 -0.019 0.000 0.222 67 S C 1.123 175.617 174.600 -0.177 0.000 0.985 67 S CA 0.817 58.946 58.200 -0.118 0.000 0.921 67 S CB 0.663 63.833 63.200 -0.049 0.000 0.772 67 S HN 0.621 nan 8.310 nan 0.000 0.529 68 G N 1.078 109.779 108.800 -0.165 0.000 2.198 68 G HA2 -0.178 3.771 3.960 -0.019 0.000 0.156 68 G HA3 -0.178 3.771 3.960 -0.019 0.000 0.156 68 G C 0.064 174.895 174.900 -0.115 0.000 1.012 68 G CA -0.245 44.759 45.100 -0.161 0.000 0.692 68 G HN 0.399 nan 8.290 nan 0.000 0.492 69 M N 1.255 120.793 119.600 -0.103 0.000 2.269 69 M HA 0.288 4.756 4.480 -0.019 0.000 0.350 69 M C 1.024 177.211 176.300 -0.189 0.000 1.429 69 M CA 1.019 56.257 55.300 -0.104 0.000 1.063 69 M CB 0.054 32.617 32.600 -0.061 0.000 1.841 69 M HN 0.263 nan 8.290 nan 0.000 0.455 70 N N 2.717 121.261 118.700 -0.261 0.000 2.463 70 N HA 0.166 4.895 4.740 -0.019 0.000 0.183 70 N C -0.981 174.315 175.510 -0.356 0.000 1.064 70 N CA -0.124 52.590 53.050 -0.560 0.000 0.879 70 N CB 0.846 38.838 38.487 -0.825 0.000 1.148 70 N HN 0.407 nan 8.380 nan 0.000 0.451 71 V N 0.694 120.521 119.914 -0.145 0.000 2.638 71 V HA 0.696 4.805 4.120 -0.019 0.000 0.306 71 V C -0.918 175.178 176.094 0.004 0.000 1.052 71 V CA -1.276 61.008 62.300 -0.028 0.000 0.885 71 V CB 1.658 33.515 31.823 0.057 0.000 0.999 71 V HN 0.086 nan 8.190 nan 0.000 0.424 72 A N 4.481 127.307 122.820 0.010 0.000 2.249 72 A HA 0.716 5.024 4.320 -0.019 0.000 0.314 72 A C -0.001 177.594 177.584 0.018 0.000 1.290 72 A CA -0.507 51.546 52.037 0.026 0.000 0.893 72 A CB 0.383 19.401 19.000 0.031 0.000 1.165 72 A HN 0.856 nan 8.150 nan 0.000 0.530 73 R N 3.176 123.706 120.500 0.051 0.000 2.312 73 R HA 0.579 4.908 4.340 -0.019 0.000 0.311 73 R C -1.468 174.885 176.300 0.087 0.000 1.004 73 R CA -0.434 55.691 56.100 0.041 0.000 0.902 73 R CB 0.452 30.846 30.300 0.156 0.000 1.073 73 R HN 0.695 nan 8.270 nan 0.000 0.457 74 L N 4.055 125.331 121.223 0.088 0.000 2.280 74 L HA 0.333 4.662 4.340 -0.019 0.000 0.287 74 L C -0.127 176.855 176.870 0.188 0.000 1.023 74 L CA -0.953 53.985 54.840 0.163 0.000 0.819 74 L CB 1.425 43.611 42.059 0.212 0.000 1.212 74 L HN 0.552 nan 8.230 nan 0.000 0.420 75 N N 2.410 121.222 118.700 0.186 0.000 2.415 75 N HA 0.143 4.872 4.740 -0.019 0.000 0.246 75 N C 0.135 175.727 175.510 0.138 0.000 1.078 75 N CA -0.066 53.098 53.050 0.190 0.000 0.942 75 N CB 0.441 39.050 38.487 0.203 0.000 1.140 75 N HN 0.371 nan 8.380 nan 0.000 0.501 76 F N 1.214 121.119 119.950 -0.075 0.000 2.804 76 F HA 0.108 4.622 4.527 -0.021 0.000 0.303 76 F C 2.069 177.848 175.800 -0.035 0.000 1.154 76 F CA 0.091 58.046 58.000 -0.075 0.000 1.401 76 F CB 0.037 38.966 39.000 -0.120 0.000 1.106 76 F HN 0.451 nan 8.300 nan 0.000 0.568 77 S N -1.400 114.297 115.700 -0.005 0.000 2.442 77 S HA -0.105 4.353 4.470 -0.019 0.000 0.236 77 S C 0.165 174.440 174.600 -0.541 0.000 1.007 77 S CA 0.966 59.003 58.200 -0.273 0.000 0.965 77 S CB -0.470 62.475 63.200 -0.425 0.000 0.773 77 S HN 0.444 nan 8.310 nan 0.000 0.504 78 H N -1.347 117.770 119.070 0.078 0.000 2.946 78 H HA 0.612 5.156 4.556 -0.020 0.000 0.365 78 H C 0.271 175.572 175.328 -0.044 0.000 1.197 78 H CA -0.279 55.765 56.048 -0.006 0.000 1.131 78 H CB 1.358 31.088 29.762 -0.052 0.000 1.849 78 H HN 0.208 nan 8.280 nan 0.000 0.555 79 G N 0.548 109.300 108.800 -0.080 0.000 2.705 79 G HA2 -0.039 3.910 3.960 -0.019 0.000 0.686 79 G HA3 -0.039 3.910 3.960 -0.019 0.000 0.686 79 G C -0.021 174.736 174.900 -0.239 0.000 1.285 79 G CA -0.496 44.365 45.100 -0.398 0.000 0.800 79 G HN 0.893 nan 8.290 nan 0.000 0.611 80 T N -1.579 112.831 114.554 -0.241 0.000 2.847 80 T HA 0.542 4.881 4.350 -0.019 0.000 0.279 80 T C 1.367 176.050 174.700 -0.029 0.000 0.984 80 T CA 0.520 62.557 62.100 -0.104 0.000 0.988 80 T CB 1.202 70.027 68.868 -0.072 0.000 1.040 80 T HN 0.686 nan 8.240 nan 0.000 0.528 81 H N -0.489 118.471 119.070 -0.183 0.000 2.387 81 H HA -0.096 4.449 4.556 -0.019 0.000 0.299 81 H C 2.312 177.581 175.328 -0.098 0.000 1.090 81 H CA 1.511 57.326 56.048 -0.389 0.000 1.332 81 H CB 0.224 29.730 29.762 -0.426 0.000 1.386 81 H HN 0.864 nan 8.280 nan 0.000 0.516 82 E N 0.744 121.021 120.200 0.127 0.000 2.058 82 E HA -0.255 4.084 4.350 -0.019 0.000 0.194 82 E C 1.977 178.640 176.600 0.106 0.000 0.997 82 E CA 1.196 57.675 56.400 0.131 0.000 0.801 82 E CB -0.189 29.564 29.700 0.089 0.000 0.746 82 E HN 0.506 nan 8.360 nan 0.000 0.450 83 Y N 0.834 121.070 120.300 -0.106 0.000 2.145 83 Y HA -0.265 4.273 4.550 -0.020 0.000 0.286 83 Y C 2.375 178.161 175.900 -0.190 0.000 1.145 83 Y CA 2.269 60.251 58.100 -0.197 0.000 1.148 83 Y CB -0.219 38.029 38.460 -0.354 0.000 0.981 83 Y HN 0.214 nan 8.280 nan 0.000 0.507 84 H N -0.566 118.567 119.070 0.104 0.000 2.387 84 H HA -0.066 4.478 4.556 -0.019 0.000 0.299 84 H C 2.339 177.797 175.328 0.218 0.000 1.090 84 H CA 1.131 57.217 56.048 0.064 0.000 1.332 84 H CB -0.744 28.931 29.762 -0.144 0.000 1.386 84 H HN 0.523 nan 8.280 nan 0.000 0.516 85 A N 1.026 124.113 122.820 0.446 0.000 1.902 85 A HA -0.209 4.100 4.320 -0.019 0.000 0.217 85 A C 2.388 180.061 177.584 0.149 0.000 1.181 85 A CA 1.825 54.089 52.037 0.379 0.000 0.623 85 A CB -0.406 18.829 19.000 0.392 0.000 0.818 85 A HN 0.517 nan 8.150 nan 0.000 0.443 86 E N -0.803 119.427 120.200 0.051 0.000 2.107 86 E HA -0.132 4.206 4.350 -0.019 0.000 0.191 86 E C 1.929 178.486 176.600 -0.073 0.000 0.982 86 E CA 1.469 57.847 56.400 -0.036 0.000 0.809 86 E CB -0.148 29.493 29.700 -0.099 0.000 0.756 86 E HN 0.550 nan 8.360 nan 0.000 0.459 87 T N 1.466 115.947 114.554 -0.122 0.000 2.684 87 T HA -0.175 4.164 4.350 -0.019 0.000 0.267 87 T C 1.896 176.604 174.700 0.014 0.000 1.036 87 T CA 1.549 63.599 62.100 -0.084 0.000 1.148 87 T CB -0.238 68.595 68.868 -0.057 0.000 0.863 87 T HN 0.195 nan 8.240 nan 0.000 0.436 88 I N 0.927 121.542 120.570 0.075 0.000 2.163 88 I HA -0.217 3.941 4.170 -0.019 0.000 0.243 88 I C 2.666 178.809 176.117 0.043 0.000 1.085 88 I CA 1.433 62.779 61.300 0.077 0.000 1.347 88 I CB -0.386 37.676 38.000 0.102 0.000 1.044 88 I HN 0.229 nan 8.210 nan 0.000 0.408 89 K N 1.111 121.532 120.400 0.035 0.000 2.044 89 K HA -0.249 4.060 4.320 -0.019 0.000 0.210 89 K C 1.915 178.523 176.600 0.013 0.000 1.049 89 K CA 2.044 58.343 56.287 0.020 0.000 0.927 89 K CB -0.084 32.425 32.500 0.015 0.000 0.713 89 K HN 0.246 nan 8.250 nan 0.000 0.443 90 N N 0.436 119.137 118.700 0.001 0.000 2.166 90 N HA -0.127 4.602 4.740 -0.019 0.000 0.186 90 N C 1.786 177.306 175.510 0.017 0.000 1.019 90 N CA 1.179 54.228 53.050 -0.003 0.000 0.856 90 N CB -0.354 38.118 38.487 -0.024 0.000 0.993 90 N HN 0.023 nan 8.380 nan 0.000 0.426 91 V N 1.350 121.280 119.914 0.027 0.000 2.343 91 V HA -0.195 3.913 4.120 -0.019 0.000 0.247 91 V C 2.266 178.395 176.094 0.058 0.000 1.051 91 V CA 1.529 63.855 62.300 0.044 0.000 1.036 91 V CB -0.354 31.497 31.823 0.046 0.000 0.654 91 V HN 0.275 nan 8.190 nan 0.000 0.451 92 R N -0.443 120.089 120.500 0.053 0.000 2.092 92 R HA -0.110 4.219 4.340 -0.019 0.000 0.231 92 R C 2.411 178.748 176.300 0.063 0.000 1.119 92 R CA 1.800 57.940 56.100 0.067 0.000 0.970 92 R CB -0.639 29.693 30.300 0.053 0.000 0.864 92 R HN 0.511 nan 8.270 nan 0.000 0.440 93 T N 0.961 115.536 114.554 0.035 0.000 2.708 93 T HA -0.154 4.185 4.350 -0.019 0.000 0.266 93 T C 1.991 176.696 174.700 0.008 0.000 1.037 93 T CA 1.470 63.579 62.100 0.015 0.000 1.146 93 T CB -0.310 68.556 68.868 -0.002 0.000 0.865 93 T HN 0.369 nan 8.240 nan 0.000 0.435 94 A N 1.436 124.270 122.820 0.023 0.000 1.883 94 A HA -0.168 4.140 4.320 -0.019 0.000 0.217 94 A C 2.571 180.222 177.584 0.112 0.000 1.186 94 A CA 2.291 54.350 52.037 0.037 0.000 0.624 94 A CB -1.355 17.692 19.000 0.078 0.000 0.822 94 A HN 0.497 nan 8.150 nan 0.000 0.444 95 T N 0.044 114.695 114.554 0.161 0.000 2.701 95 T HA -0.095 4.244 4.350 -0.019 0.000 0.263 95 T C 1.678 176.588 174.700 0.350 0.000 1.040 95 T CA 1.461 63.709 62.100 0.248 0.000 1.147 95 T CB -0.266 68.706 68.868 0.172 0.000 0.865 95 T HN 0.464 nan 8.240 nan 0.000 0.426 96 E N 1.709 122.060 120.200 0.251 0.000 2.409 96 E HA -0.047 4.292 4.350 -0.019 0.000 0.198 96 E C 2.451 179.099 176.600 0.079 0.000 1.024 96 E CA 0.725 57.256 56.400 0.219 0.000 0.861 96 E CB -0.584 29.182 29.700 0.109 0.000 0.788 96 E HN 0.666 nan 8.360 nan 0.000 0.521 97 S N -0.026 115.628 115.700 -0.076 0.000 2.440 97 S HA -0.139 4.320 4.470 -0.019 0.000 0.238 97 S C 1.479 175.849 174.600 -0.385 0.000 1.010 97 S CA 0.717 58.738 58.200 -0.299 0.000 0.972 97 S CB -0.470 62.433 63.200 -0.495 0.000 0.774 97 S HN 0.172 nan 8.310 nan 0.000 0.501 98 F N 1.212 121.252 119.950 0.149 0.000 2.727 98 F HA 0.591 5.110 4.527 -0.013 0.000 0.302 98 F C 2.235 178.204 175.800 0.281 0.000 1.097 98 F CA -0.308 57.801 58.000 0.182 0.000 1.330 98 F CB -0.383 38.706 39.000 0.149 0.000 1.084 98 F HN 0.277 nan 8.300 nan 0.000 0.578 99 A N 0.025 123.052 122.820 0.345 0.000 2.119 99 A HA -0.110 4.198 4.320 -0.019 0.000 0.217 99 A C 2.361 179.968 177.584 0.038 0.000 1.153 99 A CA 1.421 53.520 52.037 0.103 0.000 0.692 99 A CB -0.852 18.079 19.000 -0.114 0.000 0.799 99 A HN 0.361 nan 8.150 nan 0.000 0.458 100 S N -0.347 115.395 115.700 0.071 0.000 2.399 100 S HA -0.138 4.320 4.470 -0.019 0.000 0.231 100 S C 0.633 175.267 174.600 0.057 0.000 1.022 100 S CA 1.131 59.355 58.200 0.039 0.000 0.983 100 S CB -0.267 62.952 63.200 0.032 0.000 0.803 100 S HN 0.448 nan 8.310 nan 0.000 0.480 101 D N 2.048 122.512 120.400 0.108 0.000 2.460 101 D HA 0.433 5.062 4.640 -0.019 0.000 0.232 101 D C -2.033 174.371 176.300 0.174 0.000 1.079 101 D CA -2.705 51.366 54.000 0.119 0.000 0.864 101 D CB 1.695 42.563 40.800 0.113 0.000 1.048 101 D HN -0.006 nan 8.370 nan 0.000 0.523 102 P HA -0.085 nan 4.420 nan 0.000 0.219 102 P C 1.643 179.194 177.300 0.419 0.000 1.146 102 P CA 0.745 63.999 63.100 0.257 0.000 0.808 102 P CB 0.317 32.107 31.700 0.149 0.000 0.779 103 I N -1.448 119.317 120.570 0.324 0.000 2.335 103 I HA -0.194 3.965 4.170 -0.019 0.000 0.251 103 I C 1.993 178.129 176.117 0.032 0.000 1.129 103 I CA 1.383 62.755 61.300 0.119 0.000 1.402 103 I CB -0.314 37.717 38.000 0.052 0.000 1.069 103 I HN -0.072 nan 8.210 nan 0.000 0.424 104 L N -1.395 119.891 121.223 0.105 0.000 2.731 104 L HA 0.113 4.442 4.340 -0.019 0.000 0.240 104 L C 0.431 177.376 176.870 0.124 0.000 1.120 104 L CA -0.413 54.462 54.840 0.059 0.000 0.913 104 L CB -0.031 42.055 42.059 0.045 0.000 1.213 104 L HN 0.135 nan 8.230 nan 0.000 0.515 105 Y N 2.644 123.004 120.300 0.100 0.000 2.620 105 Y HA 0.037 4.578 4.550 -0.015 0.000 0.330 105 Y C 0.366 176.325 175.900 0.099 0.000 1.186 105 Y CA 0.007 58.187 58.100 0.132 0.000 1.467 105 Y CB 0.326 38.886 38.460 0.167 0.000 1.262 105 Y HN 0.005 nan 8.280 nan 0.000 0.550 106 R N 7.818 128.042 120.500 -0.460 0.000 2.265 106 R HA 0.352 4.680 4.340 -0.019 0.000 0.328 106 R C -2.575 173.363 176.300 -0.603 0.000 0.969 106 R CA -1.909 53.976 56.100 -0.358 0.000 0.832 106 R CB 0.909 31.069 30.300 -0.235 0.000 1.139 106 R HN 0.494 nan 8.270 nan 0.000 0.457 107 P HA 0.028 nan 4.420 nan 0.000 0.269 107 P C -0.850 176.515 177.300 0.109 0.000 1.209 107 P CA -0.204 62.861 63.100 -0.057 0.000 0.776 107 P CB 0.790 32.577 31.700 0.146 0.000 0.876 108 V N 2.096 122.053 119.914 0.073 0.000 2.483 108 V HA 0.586 4.694 4.120 -0.019 0.000 0.297 108 V C 0.252 176.407 176.094 0.102 0.000 1.027 108 V CA -0.862 61.470 62.300 0.053 0.000 0.855 108 V CB 1.465 33.289 31.823 0.002 0.000 0.995 108 V HN 0.676 nan 8.190 nan 0.000 0.424 109 A N 4.541 127.432 122.820 0.117 0.000 2.304 109 A HA 0.814 5.123 4.320 -0.019 0.000 0.271 109 A C -0.423 177.183 177.584 0.037 0.000 1.091 109 A CA -0.402 51.693 52.037 0.097 0.000 0.812 109 A CB 1.029 20.106 19.000 0.128 0.000 1.056 109 A HN 0.735 nan 8.150 nan 0.000 0.489 110 V N 0.795 120.715 119.914 0.010 0.000 2.409 110 V HA 0.631 4.740 4.120 -0.019 0.000 0.291 110 V C 0.280 176.308 176.094 -0.110 0.000 1.020 110 V CA -0.168 62.116 62.300 -0.026 0.000 0.848 110 V CB 1.158 32.978 31.823 -0.004 0.000 0.990 110 V HN 1.182 nan 8.190 nan 0.000 0.430 111 A N 5.252 127.950 122.820 -0.202 0.000 2.331 111 A HA 0.829 5.138 4.320 -0.019 0.000 0.320 111 A C -0.920 176.422 177.584 -0.405 0.000 1.138 111 A CA -0.535 51.207 52.037 -0.492 0.000 0.790 111 A CB 1.179 19.556 19.000 -1.039 0.000 1.206 111 A HN 0.899 nan 8.150 nan 0.000 0.470 112 L N 2.693 123.678 121.223 -0.397 0.000 2.264 112 L HA 0.391 4.719 4.340 -0.019 0.000 0.289 112 L C -0.762 175.933 176.870 -0.291 0.000 1.044 112 L CA -0.434 54.226 54.840 -0.300 0.000 0.807 112 L CB 0.828 42.652 42.059 -0.393 0.000 1.192 112 L HN 0.712 nan 8.230 nan 0.000 0.425 113 D N 4.052 124.394 120.400 -0.097 0.000 2.392 113 D HA 0.152 4.781 4.640 -0.019 0.000 0.228 113 D C -0.221 176.115 176.300 0.060 0.000 1.074 113 D CA -0.245 53.780 54.000 0.042 0.000 0.838 113 D CB 1.450 42.352 40.800 0.170 0.000 1.067 113 D HN 0.600 nan 8.370 nan 0.000 0.511 114 T N 0.998 115.565 114.554 0.022 0.000 2.900 114 T HA 0.077 4.416 4.350 -0.019 0.000 0.307 114 T C 1.291 176.049 174.700 0.096 0.000 1.065 114 T CA -0.346 61.772 62.100 0.030 0.000 1.105 114 T CB 1.942 70.817 68.868 0.012 0.000 0.979 114 T HN 0.455 nan 8.240 nan 0.000 0.544 115 K N 2.210 122.680 120.400 0.117 0.000 2.001 115 K HA 0.173 4.482 4.320 -0.019 0.000 0.208 115 K C 1.315 178.025 176.600 0.183 0.000 1.048 115 K CA 1.175 57.536 56.287 0.124 0.000 0.932 115 K CB -1.090 31.469 32.500 0.098 0.000 0.715 115 K HN 1.169 nan 8.250 nan 0.000 0.437 116 G N 0.415 109.305 108.800 0.150 0.000 2.697 116 G HA2 -0.216 3.733 3.960 -0.019 0.000 0.240 116 G HA3 -0.216 3.733 3.960 -0.019 0.000 0.240 116 G C -2.431 172.529 174.900 0.100 0.000 1.346 116 G CA -0.164 45.049 45.100 0.188 0.000 0.887 116 G HN 0.300 nan 8.290 nan 0.000 0.569 117 P HA 0.225 nan 4.420 nan 0.000 0.241 117 P C -0.096 176.901 177.300 -0.505 0.000 1.760 117 P CA 0.518 63.467 63.100 -0.251 0.000 1.081 117 P CB -0.086 31.437 31.700 -0.294 0.000 1.975 118 E N 1.479 121.518 120.200 -0.268 0.000 2.283 118 E HA 0.418 4.757 4.350 -0.019 0.000 0.271 118 E C 0.109 176.578 176.600 -0.219 0.000 1.031 118 E CA -0.891 55.363 56.400 -0.242 0.000 0.868 118 E CB 1.273 30.960 29.700 -0.020 0.000 1.094 118 E HN 0.335 nan 8.360 nan 0.000 0.401 119 I N 2.797 123.248 120.570 -0.199 0.000 2.354 119 I HA 0.362 4.521 4.170 -0.019 0.000 0.292 119 I C 0.056 176.148 176.117 -0.042 0.000 0.989 119 I CA -0.691 60.529 61.300 -0.134 0.000 1.188 119 I CB 0.908 38.820 38.000 -0.147 0.000 1.342 119 I HN 0.182 nan 8.210 nan 0.000 0.457 120 R N 3.250 123.741 120.500 -0.016 0.000 2.740 120 R HA 0.518 4.846 4.340 -0.019 0.000 0.282 120 R C -0.211 176.122 176.300 0.055 0.000 0.969 120 R CA -0.626 55.505 56.100 0.053 0.000 0.918 120 R CB 2.417 32.781 30.300 0.107 0.000 1.175 120 R HN 0.774 nan 8.270 nan 0.000 0.464 121 T N -1.534 113.088 114.554 0.114 0.000 2.810 121 T HA 0.548 4.887 4.350 -0.019 0.000 0.277 121 T C 0.806 175.722 174.700 0.359 0.000 0.973 121 T CA -0.432 61.776 62.100 0.180 0.000 0.949 121 T CB 1.333 70.287 68.868 0.144 0.000 1.075 121 T HN 0.532 nan 8.240 nan 0.000 0.537 122 G N -0.545 108.541 108.800 0.477 0.000 2.583 122 G HA2 0.582 4.531 3.960 -0.019 0.000 0.280 122 G HA3 0.582 4.531 3.960 -0.019 0.000 0.280 122 G C -0.621 174.387 174.900 0.180 0.000 1.376 122 G CA -1.307 44.039 45.100 0.410 0.000 1.043 122 G HN 0.836 nan 8.290 nan 0.000 0.538 123 L N 0.954 122.221 121.223 0.073 0.000 2.319 123 L HA 0.237 4.566 4.340 -0.019 0.000 0.280 123 L C 0.043 176.941 176.870 0.047 0.000 1.099 123 L CA -0.754 54.110 54.840 0.040 0.000 0.828 123 L CB 1.150 43.204 42.059 -0.009 0.000 1.150 123 L HN 0.208 nan 8.230 nan 0.000 0.442 124 I N 4.753 125.352 120.570 0.048 0.000 2.578 124 I HA -0.052 4.107 4.170 -0.019 0.000 0.286 124 I C 0.971 177.103 176.117 0.025 0.000 1.126 124 I CA 0.342 61.669 61.300 0.044 0.000 1.380 124 I CB -0.124 37.900 38.000 0.040 0.000 1.408 124 I HN 0.717 nan 8.210 nan 0.000 0.532 125 K N 4.935 125.351 120.400 0.026 0.000 3.071 125 K HA -0.256 4.052 4.320 -0.019 0.000 0.262 125 K C 1.062 177.659 176.600 -0.005 0.000 0.977 125 K CA 0.540 56.835 56.287 0.012 0.000 0.721 125 K CB -1.742 30.765 32.500 0.012 0.000 1.293 125 K HN 1.116 nan 8.250 nan 0.000 0.475 126 G N -0.554 108.237 108.800 -0.015 0.000 2.184 126 G HA2 -0.366 3.583 3.960 -0.019 0.000 0.264 126 G HA3 -0.366 3.583 3.960 -0.019 0.000 0.264 126 G C -0.026 174.858 174.900 -0.026 0.000 0.975 126 G CA 0.552 45.633 45.100 -0.032 0.000 0.642 126 G HN 0.615 nan 8.290 nan 0.000 0.536 127 S N -0.564 115.127 115.700 -0.014 0.000 2.473 127 S HA 0.627 5.086 4.470 -0.019 0.000 0.307 127 S C 1.514 176.109 174.600 -0.008 0.000 1.094 127 S CA 0.675 58.868 58.200 -0.013 0.000 1.070 127 S CB 1.331 64.526 63.200 -0.009 0.000 1.019 127 S HN 1.221 nan 8.310 nan 0.000 0.480 128 G N 2.043 110.834 108.800 -0.015 0.000 2.509 128 G HA2 -0.079 3.869 3.960 -0.019 0.000 0.218 128 G HA3 -0.079 3.869 3.960 -0.019 0.000 0.218 128 G C 0.996 175.888 174.900 -0.014 0.000 1.124 128 G CA 1.276 46.367 45.100 -0.015 0.000 0.776 128 G HN 0.828 nan 8.290 nan 0.000 0.547 129 T N -2.000 112.547 114.554 -0.013 0.000 2.985 129 T HA 0.598 4.937 4.350 -0.019 0.000 0.254 129 T C 1.247 175.946 174.700 -0.001 0.000 1.021 129 T CA 0.315 62.409 62.100 -0.011 0.000 0.957 129 T CB 0.477 69.336 68.868 -0.016 0.000 1.047 129 T HN 0.351 nan 8.240 nan 0.000 0.511 130 A N 1.704 124.525 122.820 0.002 0.000 2.466 130 A HA 0.506 4.814 4.320 -0.019 0.000 0.238 130 A C 0.125 177.719 177.584 0.015 0.000 1.074 130 A CA -0.171 51.871 52.037 0.008 0.000 0.774 130 A CB 0.168 19.173 19.000 0.008 0.000 1.015 130 A HN 0.570 nan 8.150 nan 0.000 0.498 131 E N -0.861 119.349 120.200 0.017 0.000 2.429 131 E HA 0.546 4.885 4.350 -0.019 0.000 0.276 131 E C -1.425 175.188 176.600 0.022 0.000 0.953 131 E CA -0.951 55.462 56.400 0.022 0.000 0.787 131 E CB 2.136 31.848 29.700 0.021 0.000 1.307 131 E HN 0.768 nan 8.360 nan 0.000 0.458 132 V N -2.450 117.479 119.914 0.025 0.000 2.531 132 V HA 0.776 4.885 4.120 -0.019 0.000 0.301 132 V C -0.183 175.925 176.094 0.023 0.000 1.034 132 V CA -0.726 61.588 62.300 0.023 0.000 0.865 132 V CB 0.848 32.687 31.823 0.026 0.000 0.995 132 V HN 0.853 nan 8.190 nan 0.000 0.424 133 E N 5.050 125.262 120.200 0.019 0.000 2.384 133 E HA 0.572 4.910 4.350 -0.019 0.000 0.266 133 E C -0.543 176.068 176.600 0.018 0.000 1.012 133 E CA -0.282 56.129 56.400 0.019 0.000 0.901 133 E CB 0.849 30.559 29.700 0.016 0.000 0.967 133 E HN 0.908 nan 8.360 nan 0.000 0.435 134 L N 1.633 122.867 121.223 0.019 0.000 2.319 134 L HA 0.609 4.938 4.340 -0.019 0.000 0.281 134 L C 0.805 177.683 176.870 0.014 0.000 1.005 134 L CA -1.099 53.751 54.840 0.017 0.000 0.828 134 L CB 1.167 43.237 42.059 0.018 0.000 1.227 134 L HN 0.756 nan 8.230 nan 0.000 0.415 135 K N 1.903 122.310 120.400 0.012 0.000 2.350 135 K HA 0.581 4.890 4.320 -0.019 0.000 0.279 135 K C 0.311 176.916 176.600 0.009 0.000 1.027 135 K CA -0.056 56.237 56.287 0.010 0.000 0.969 135 K CB 0.150 32.655 32.500 0.008 0.000 0.954 135 K HN 0.610 nan 8.250 nan 0.000 0.474 136 K N 0.225 120.630 120.400 0.009 0.000 2.436 136 K HA 0.498 4.807 4.320 -0.019 0.000 0.275 136 K C 1.658 178.260 176.600 0.004 0.000 0.999 136 K CA 0.510 56.802 56.287 0.008 0.000 0.980 136 K CB -0.259 32.248 32.500 0.010 0.000 0.919 136 K HN 2.286 nan 8.250 nan 0.000 0.484 137 G N -0.660 108.141 108.800 0.001 0.000 2.268 137 G HA2 0.052 4.001 3.960 -0.019 0.000 0.240 137 G HA3 0.052 4.001 3.960 -0.019 0.000 0.240 137 G C 0.894 175.793 174.900 -0.002 0.000 1.010 137 G CA 0.718 45.817 45.100 -0.001 0.000 0.618 137 G HN 2.039 nan 8.290 nan 0.000 0.516 138 A N -0.366 122.454 122.820 -0.001 0.000 2.325 138 A HA 0.682 4.990 4.320 -0.019 0.000 0.260 138 A C 0.762 178.344 177.584 -0.004 0.000 1.133 138 A CA 1.504 53.541 52.037 -0.001 0.000 0.801 138 A CB 0.183 19.184 19.000 0.001 0.000 1.092 138 A HN 1.148 nan 8.150 nan 0.000 0.504 139 T N -0.999 113.553 114.554 -0.003 0.000 2.925 139 T HA 0.574 4.912 4.350 -0.019 0.000 0.285 139 T C -1.275 173.423 174.700 -0.005 0.000 1.021 139 T CA -0.266 61.832 62.100 -0.005 0.000 1.042 139 T CB 0.493 69.358 68.868 -0.005 0.000 1.037 139 T HN 0.829 nan 8.240 nan 0.000 0.481 140 L N 2.692 123.912 121.223 -0.005 0.000 2.588 140 L HA 0.692 5.021 4.340 -0.019 0.000 0.263 140 L C -0.614 176.255 176.870 -0.002 0.000 0.935 140 L CA -0.474 54.364 54.840 -0.004 0.000 0.891 140 L CB 1.135 43.193 42.059 -0.001 0.000 1.318 140 L HN 0.720 nan 8.230 nan 0.000 0.409 141 K N 5.099 125.494 120.400 -0.009 0.000 2.211 141 K HA 0.759 5.068 4.320 -0.019 0.000 0.275 141 K C -0.593 176.009 176.600 0.004 0.000 1.024 141 K CA -0.097 56.189 56.287 -0.002 0.000 0.887 141 K CB 0.798 33.267 32.500 -0.052 0.000 1.084 141 K HN 0.650 nan 8.250 nan 0.000 0.463 142 I N 1.672 122.258 120.570 0.027 0.000 2.385 142 I HA 0.423 4.582 4.170 -0.019 0.000 0.294 142 I C 0.576 176.719 176.117 0.044 0.000 0.988 142 I CA -0.541 60.771 61.300 0.019 0.000 1.265 142 I CB 2.209 40.205 38.000 -0.006 0.000 1.388 142 I HN 0.735 nan 8.210 nan 0.000 0.480 143 T N 5.817 120.391 114.554 0.034 0.000 2.900 143 T HA 0.501 4.839 4.350 -0.019 0.000 0.295 143 T C 0.360 175.072 174.700 0.021 0.000 1.044 143 T CA -0.568 61.575 62.100 0.073 0.000 0.995 143 T CB 1.183 70.084 68.868 0.054 0.000 1.072 143 T HN 0.468 nan 8.240 nan 0.000 0.473 144 L N 1.907 123.153 121.223 0.039 0.000 2.607 144 L HA 0.324 4.653 4.340 -0.019 0.000 0.228 144 L C 0.741 177.789 176.870 0.296 0.000 1.123 144 L CA -0.116 54.716 54.840 -0.014 0.000 0.890 144 L CB 0.121 42.149 42.059 -0.051 0.000 1.103 144 L HN 0.586 nan 8.230 nan 0.000 0.468 145 D N 0.822 121.446 120.400 0.375 0.000 2.342 145 D HA -0.040 4.588 4.640 -0.019 0.000 0.260 145 D C 0.904 177.500 176.300 0.493 0.000 1.278 145 D CA 0.164 54.401 54.000 0.395 0.000 0.910 145 D CB 0.756 41.769 40.800 0.356 0.000 1.079 145 D HN -0.040 nan 8.370 nan 0.000 0.496 146 N N 3.020 121.932 118.700 0.352 0.000 2.430 146 N HA -0.151 4.578 4.740 -0.019 0.000 0.186 146 N C 1.608 177.040 175.510 -0.130 0.000 1.032 146 N CA 0.930 54.023 53.050 0.071 0.000 0.893 146 N CB -0.144 38.389 38.487 0.076 0.000 0.957 146 N HN 0.554 nan 8.380 nan 0.000 0.442 147 A N -0.146 122.652 122.820 -0.036 0.000 1.958 147 A HA -0.195 4.114 4.320 -0.019 0.000 0.221 147 A C 1.152 178.484 177.584 -0.421 0.000 1.178 147 A CA 1.343 53.234 52.037 -0.243 0.000 0.642 147 A CB -0.740 18.084 19.000 -0.293 0.000 0.816 147 A HN 0.461 nan 8.150 nan 0.000 0.453 148 Y N -0.387 119.859 120.300 -0.089 0.000 2.524 148 Y HA 0.222 4.760 4.550 -0.019 0.000 0.266 148 Y C 2.026 177.793 175.900 -0.222 0.000 1.180 148 Y CA 0.214 58.272 58.100 -0.071 0.000 1.244 148 Y CB -0.382 38.118 38.460 0.066 0.000 1.125 148 Y HN 0.490 nan 8.280 nan 0.000 0.524 149 M N -0.951 118.309 119.600 -0.566 0.000 2.374 149 M HA -0.056 4.413 4.480 -0.019 0.000 0.264 149 M C 0.306 176.296 176.300 -0.516 0.000 1.067 149 M CA 1.953 56.541 55.300 -1.187 0.000 1.103 149 M CB -0.009 31.413 32.600 -1.964 0.000 1.402 149 M HN 0.155 nan 8.290 nan 0.000 0.444 150 E N 0.601 120.626 120.200 -0.293 0.000 2.660 150 E HA 0.173 4.511 4.350 -0.019 0.000 0.216 150 E C -0.171 176.387 176.600 -0.069 0.000 0.986 150 E CA -0.053 56.254 56.400 -0.154 0.000 1.037 150 E CB 0.647 30.252 29.700 -0.158 0.000 1.041 150 E HN 0.564 nan 8.360 nan 0.000 0.480 151 K N 0.713 121.098 120.400 -0.025 0.000 2.758 151 K HA 0.250 4.558 4.320 -0.019 0.000 0.208 151 K C -0.393 176.281 176.600 0.123 0.000 1.091 151 K CA -0.291 56.018 56.287 0.038 0.000 1.059 151 K CB 0.523 33.029 32.500 0.011 0.000 0.801 151 K HN 0.000 nan 8.250 nan 0.000 0.470 152 C N 2.713 122.083 119.300 0.117 0.000 2.679 152 C HA 0.159 4.608 4.460 -0.019 0.000 0.417 152 C C 0.611 175.655 174.990 0.091 0.000 1.302 152 C CA -0.125 58.973 59.018 0.134 0.000 1.973 152 C CB -0.409 27.420 27.740 0.147 0.000 2.715 152 C HN 0.704 nan 8.230 nan 0.000 0.628 153 D N -0.299 120.149 120.400 0.080 0.000 2.851 153 D HA 0.086 4.714 4.640 -0.019 0.000 0.339 153 D C 0.628 176.954 176.300 0.043 0.000 1.347 153 D CA -0.542 53.491 54.000 0.055 0.000 0.888 153 D CB -0.077 40.754 40.800 0.051 0.000 1.431 153 D HN 0.531 nan 8.370 nan 0.000 0.509 154 E N -0.089 120.130 120.200 0.032 0.000 2.333 154 E HA -0.221 4.118 4.350 -0.019 0.000 0.200 154 E C 0.160 176.770 176.600 0.017 0.000 1.010 154 E CA 1.226 57.640 56.400 0.023 0.000 0.841 154 E CB -0.329 29.381 29.700 0.018 0.000 0.757 154 E HN 0.411 nan 8.360 nan 0.000 0.508 155 N N 0.053 118.762 118.700 0.015 0.000 2.445 155 N HA 0.221 4.949 4.740 -0.019 0.000 0.204 155 N C 0.316 175.818 175.510 -0.014 0.000 1.098 155 N CA -0.002 53.048 53.050 -0.000 0.000 0.859 155 N CB 1.521 40.005 38.487 -0.004 0.000 1.249 155 N HN 0.170 nan 8.380 nan 0.000 0.462 156 I N 1.105 121.674 120.570 -0.003 0.000 2.582 156 I HA 0.403 4.561 4.170 -0.019 0.000 0.292 156 I C -1.865 174.280 176.117 0.045 0.000 1.066 156 I CA -0.936 60.349 61.300 -0.024 0.000 1.053 156 I CB 2.173 40.099 38.000 -0.124 0.000 1.241 156 I HN -0.236 nan 8.210 nan 0.000 0.421 157 L N 8.225 129.484 121.223 0.060 0.000 2.457 157 L HA 0.462 4.791 4.340 -0.019 0.000 0.266 157 L C -1.725 175.246 176.870 0.168 0.000 0.979 157 L CA -0.104 54.805 54.840 0.116 0.000 0.857 157 L CB 1.297 43.399 42.059 0.071 0.000 1.213 157 L HN 0.733 nan 8.230 nan 0.000 0.418 158 W N 7.300 128.632 121.300 0.053 0.000 2.272 158 W HA 0.577 5.226 4.660 -0.019 0.000 0.318 158 W C -1.147 175.411 176.519 0.064 0.000 1.255 158 W CA -0.344 57.043 57.345 0.069 0.000 1.200 158 W CB 1.010 30.532 29.460 0.104 0.000 1.170 158 W HN 0.564 nan 8.180 nan 0.000 0.549 159 L N 2.771 123.580 121.223 -0.689 0.000 2.277 159 L HA 0.620 4.949 4.340 -0.019 0.000 0.254 159 L C 0.101 176.033 176.870 -1.564 0.000 1.044 159 L CA -0.786 53.541 54.840 -0.855 0.000 0.842 159 L CB 1.469 43.335 42.059 -0.322 0.000 1.422 159 L HN 0.481 nan 8.230 nan 0.000 0.422 160 D N -1.729 118.114 120.400 -0.928 0.000 2.395 160 D HA 0.030 4.658 4.640 -0.019 0.000 0.213 160 D C -0.073 176.128 176.300 -0.166 0.000 1.110 160 D CA 0.188 53.820 54.000 -0.614 0.000 0.835 160 D CB -0.333 40.361 40.800 -0.177 0.000 0.965 160 D HN 0.614 nan 8.370 nan 0.000 0.505 161 Y N 1.114 121.237 120.300 -0.296 0.000 2.595 161 Y HA 0.336 4.875 4.550 -0.018 0.000 0.347 161 Y C 1.777 177.585 175.900 -0.154 0.000 1.025 161 Y CA -0.430 57.563 58.100 -0.177 0.000 1.295 161 Y CB 0.567 38.933 38.460 -0.156 0.000 1.147 161 Y HN -0.014 nan 8.280 nan 0.000 0.515 162 K N 3.071 123.426 120.400 -0.074 0.000 2.074 162 K HA -0.274 4.035 4.320 -0.019 0.000 0.209 162 K C 1.274 177.669 176.600 -0.341 0.000 1.048 162 K CA 2.151 58.346 56.287 -0.154 0.000 0.926 162 K CB -0.513 31.965 32.500 -0.037 0.000 0.713 162 K HN 0.682 nan 8.250 nan 0.000 0.444 163 N N 0.141 118.478 118.700 -0.605 0.000 2.449 163 N HA 0.103 4.831 4.740 -0.019 0.000 0.191 163 N C 1.300 176.268 175.510 -0.903 0.000 1.161 163 N CA 0.209 52.873 53.050 -0.644 0.000 0.863 163 N CB -0.225 38.022 38.487 -0.400 0.000 0.980 163 N HN 0.558 nan 8.380 nan 0.000 0.458 164 I N -0.257 119.668 120.570 -1.074 0.000 2.208 164 I HA -0.365 3.793 4.170 -0.019 0.000 0.245 164 I C 1.639 177.561 176.117 -0.325 0.000 1.097 164 I CA 1.166 62.048 61.300 -0.697 0.000 1.363 164 I CB 0.033 37.841 38.000 -0.319 0.000 1.051 164 I HN 0.150 nan 8.210 nan 0.000 0.413 165 C N 1.200 120.331 119.300 -0.282 0.000 2.422 165 C HA -0.141 4.308 4.460 -0.019 0.000 0.279 165 C C 3.127 178.020 174.990 -0.161 0.000 1.305 165 C CA 1.481 60.379 59.018 -0.200 0.000 1.757 165 C CB -1.518 26.100 27.740 -0.203 0.000 1.962 165 C HN 0.631 nan 8.230 nan 0.000 0.499 166 K N 0.290 120.590 120.400 -0.167 0.000 2.103 166 K HA -0.009 4.300 4.320 -0.019 0.000 0.204 166 K C 1.754 178.308 176.600 -0.078 0.000 1.052 166 K CA 1.766 57.984 56.287 -0.114 0.000 0.945 166 K CB -0.992 31.444 32.500 -0.107 0.000 0.722 166 K HN 0.631 nan 8.250 nan 0.000 0.443 167 V N -3.719 116.153 119.914 -0.070 0.000 3.649 167 V HA 0.604 4.713 4.120 -0.019 0.000 0.275 167 V C 0.889 176.980 176.094 -0.006 0.000 1.281 167 V CA 0.210 62.504 62.300 -0.010 0.000 1.143 167 V CB -0.629 31.233 31.823 0.064 0.000 0.892 167 V HN 0.412 nan 8.190 nan 0.000 0.441 168 V N 0.159 120.052 119.914 -0.034 0.000 2.555 168 V HA 0.845 4.954 4.120 -0.019 0.000 0.302 168 V C -0.027 176.038 176.094 -0.050 0.000 1.038 168 V CA -0.918 61.362 62.300 -0.032 0.000 0.887 168 V CB 1.862 33.663 31.823 -0.036 0.000 0.991 168 V HN 0.224 nan 8.190 nan 0.000 0.434 169 E N 2.589 122.765 120.200 -0.040 0.000 2.469 169 E HA 0.694 5.033 4.350 -0.019 0.000 0.246 169 E C -0.663 175.910 176.600 -0.044 0.000 0.969 169 E CA -0.820 55.553 56.400 -0.045 0.000 0.881 169 E CB 1.939 31.618 29.700 -0.034 0.000 1.320 169 E HN 0.485 nan 8.360 nan 0.000 0.421 170 V N 0.262 120.150 119.914 -0.042 0.000 2.924 170 V HA 0.327 4.436 4.120 -0.019 0.000 0.305 170 V C 1.467 177.543 176.094 -0.030 0.000 1.073 170 V CA 1.026 63.303 62.300 -0.039 0.000 1.098 170 V CB 0.493 32.295 31.823 -0.036 0.000 1.000 170 V HN 0.976 nan 8.190 nan 0.000 0.484 171 G N 3.092 111.874 108.800 -0.029 0.000 2.212 171 G HA2 -0.282 3.666 3.960 -0.019 0.000 0.266 171 G HA3 -0.282 3.666 3.960 -0.019 0.000 0.266 171 G C 0.508 175.393 174.900 -0.025 0.000 0.978 171 G CA 0.366 45.452 45.100 -0.024 0.000 0.632 171 G HN 0.756 nan 8.290 nan 0.000 0.537 172 S N 1.032 116.715 115.700 -0.028 0.000 2.568 172 S HA 0.542 5.001 4.470 -0.019 0.000 0.282 172 S C 0.677 175.249 174.600 -0.047 0.000 1.338 172 S CA 0.720 58.906 58.200 -0.023 0.000 1.045 172 S CB 1.019 64.207 63.200 -0.021 0.000 0.873 172 S HN 1.204 nan 8.310 nan 0.000 0.516 173 K N 2.450 122.825 120.400 -0.043 0.000 2.156 173 K HA 0.687 4.996 4.320 -0.019 0.000 0.271 173 K C -0.595 175.904 176.600 -0.167 0.000 0.995 173 K CA -0.455 55.743 56.287 -0.148 0.000 0.890 173 K CB 0.418 32.846 32.500 -0.120 0.000 1.073 173 K HN 0.683 nan 8.250 nan 0.000 0.454 174 I N 2.311 122.693 120.570 -0.313 0.000 2.466 174 I HA 0.408 4.567 4.170 -0.019 0.000 0.289 174 I C -1.252 174.662 176.117 -0.339 0.000 1.026 174 I CA -1.125 60.062 61.300 -0.189 0.000 1.078 174 I CB 1.756 39.696 38.000 -0.099 0.000 1.249 174 I HN 0.697 nan 8.210 nan 0.000 0.429 175 Y N 4.897 125.206 120.300 0.016 0.000 2.377 175 Y HA 0.639 5.179 4.550 -0.018 0.000 0.339 175 Y C -0.113 175.802 175.900 0.025 0.000 1.011 175 Y CA -0.807 57.306 58.100 0.022 0.000 1.093 175 Y CB 2.112 40.587 38.460 0.026 0.000 1.201 175 Y HN 0.146 nan 8.280 nan 0.000 0.455 176 V N 2.085 122.098 119.914 0.166 0.000 2.823 176 V HA 0.324 4.432 4.120 -0.019 0.000 0.312 176 V C -0.641 175.522 176.094 0.115 0.000 1.072 176 V CA -1.213 61.155 62.300 0.114 0.000 0.937 176 V CB 1.802 33.668 31.823 0.072 0.000 1.013 176 V HN 0.852 nan 8.190 nan 0.000 0.430 177 D N 3.215 123.675 120.400 0.100 0.000 3.133 177 D HA -0.151 4.477 4.640 -0.019 0.000 0.239 177 D C 0.477 176.829 176.300 0.087 0.000 1.136 177 D CA 2.301 56.354 54.000 0.089 0.000 0.898 177 D CB -1.027 39.818 40.800 0.076 0.000 0.959 177 D HN 1.542 nan 8.370 nan 0.000 0.415 178 D N -0.362 120.090 120.400 0.087 0.000 2.772 178 D HA 0.116 4.744 4.640 -0.019 0.000 0.233 178 D C 1.699 178.035 176.300 0.060 0.000 1.143 178 D CA 1.704 55.745 54.000 0.068 0.000 0.700 178 D CB -2.101 38.733 40.800 0.057 0.000 1.076 178 D HN 2.026 nan 8.370 nan 0.000 0.430 179 G N -1.957 106.897 108.800 0.091 0.000 2.166 179 G HA2 -0.215 3.733 3.960 -0.019 0.000 0.260 179 G HA3 -0.215 3.733 3.960 -0.019 0.000 0.260 179 G C 1.214 176.209 174.900 0.159 0.000 0.986 179 G CA 1.020 46.180 45.100 0.101 0.000 0.683 179 G HN 1.430 nan 8.290 nan 0.000 0.527 180 L N -0.964 120.338 121.223 0.131 0.000 2.375 180 L HA 0.396 4.725 4.340 -0.019 0.000 0.215 180 L C 1.327 178.267 176.870 0.117 0.000 1.108 180 L CA 0.476 55.379 54.840 0.106 0.000 0.830 180 L CB 0.141 42.244 42.059 0.073 0.000 0.959 180 L HN 0.262 nan 8.230 nan 0.000 0.457 181 I N -0.819 119.828 120.570 0.128 0.000 2.378 181 I HA 0.176 4.334 4.170 -0.019 0.000 0.291 181 I C -0.101 176.061 176.117 0.076 0.000 0.992 181 I CA -0.014 61.337 61.300 0.085 0.000 1.154 181 I CB 2.019 40.054 38.000 0.058 0.000 1.315 181 I HN -0.159 nan 8.210 nan 0.000 0.448 182 S N 6.975 122.673 115.700 -0.003 0.000 2.502 182 S HA 0.781 5.240 4.470 -0.019 0.000 0.304 182 S C -0.838 173.647 174.600 -0.193 0.000 1.097 182 S CA -0.515 57.570 58.200 -0.192 0.000 1.045 182 S CB 0.785 63.940 63.200 -0.076 0.000 1.019 182 S HN 0.398 nan 8.310 nan 0.000 0.481 183 L N 3.458 124.511 121.223 -0.282 0.000 2.401 183 L HA 0.584 4.913 4.340 -0.019 0.000 0.266 183 L C -0.409 176.354 176.870 -0.179 0.000 0.991 183 L CA -0.707 54.033 54.840 -0.168 0.000 0.818 183 L CB 2.211 44.200 42.059 -0.116 0.000 1.321 183 L HN 0.551 nan 8.230 nan 0.000 0.413 184 Q N 1.290 121.024 119.800 -0.111 0.000 2.316 184 Q HA 0.461 4.789 4.340 -0.019 0.000 0.264 184 Q C -1.183 174.781 176.000 -0.061 0.000 0.987 184 Q CA -0.731 55.019 55.803 -0.088 0.000 0.852 184 Q CB 2.321 31.021 28.738 -0.063 0.000 1.287 184 Q HN 0.465 nan 8.270 nan 0.000 0.448 185 V N 4.403 124.282 119.914 -0.058 0.000 2.450 185 V HA 0.098 4.206 4.120 -0.019 0.000 0.281 185 V C 1.096 177.168 176.094 -0.036 0.000 1.019 185 V CA 1.141 63.413 62.300 -0.047 0.000 1.062 185 V CB 0.027 31.820 31.823 -0.051 0.000 0.979 185 V HN 0.988 nan 8.190 nan 0.000 0.477 186 K N 4.003 124.387 120.400 -0.027 0.000 2.102 186 K HA 0.463 4.772 4.320 -0.019 0.000 0.206 186 K C 1.012 177.600 176.600 -0.020 0.000 1.031 186 K CA 1.311 57.587 56.287 -0.018 0.000 0.962 186 K CB -0.371 32.125 32.500 -0.007 0.000 0.811 186 K HN 0.901 nan 8.250 nan 0.000 0.453 187 Q N 1.225 121.016 119.800 -0.015 0.000 2.353 187 Q HA 0.587 4.916 4.340 -0.019 0.000 0.268 187 Q C -0.849 175.103 176.000 -0.081 0.000 1.045 187 Q CA -0.899 54.888 55.803 -0.027 0.000 0.811 187 Q CB 0.924 29.671 28.738 0.014 0.000 1.305 187 Q HN 0.477 nan 8.270 nan 0.000 0.447 188 K N 0.939 121.257 120.400 -0.137 0.000 2.201 188 K HA 0.680 4.989 4.320 -0.019 0.000 0.278 188 K C 0.152 176.490 176.600 -0.437 0.000 1.027 188 K CA -0.018 56.117 56.287 -0.253 0.000 0.909 188 K CB 1.815 34.200 32.500 -0.192 0.000 1.062 188 K HN 0.848 nan 8.250 nan 0.000 0.465 189 G N 0.449 108.707 108.800 -0.902 0.000 2.971 189 G HA2 0.473 4.422 3.960 -0.019 0.000 0.235 189 G HA3 0.473 4.422 3.960 -0.019 0.000 0.235 189 G C 0.391 174.823 174.900 -0.780 0.000 1.351 189 G CA -0.112 44.125 45.100 -1.440 0.000 1.039 189 G HN 0.532 nan 8.290 nan 0.000 0.563 190 A N -1.884 120.633 122.820 -0.504 0.000 1.871 190 A HA 0.399 4.708 4.320 -0.019 0.000 0.211 190 A C 1.784 179.312 177.584 -0.095 0.000 1.207 190 A CA 2.039 53.980 52.037 -0.159 0.000 0.620 190 A CB -0.518 18.485 19.000 0.006 0.000 0.860 190 A HN 0.955 nan 8.150 nan 0.000 0.450 191 D N -1.048 119.395 120.400 0.071 0.000 2.538 191 D HA 0.510 5.139 4.640 -0.019 0.000 0.231 191 D C -0.102 176.324 176.300 0.210 0.000 1.229 191 D CA 0.172 54.245 54.000 0.122 0.000 0.828 191 D CB -0.545 40.361 40.800 0.177 0.000 1.035 191 D HN 0.628 nan 8.370 nan 0.000 0.495 192 F N -2.880 117.037 119.950 -0.055 0.000 2.711 192 F HA 0.779 5.295 4.527 -0.019 0.000 0.313 192 F C -1.754 174.007 175.800 -0.064 0.000 1.141 192 F CA -1.636 56.327 58.000 -0.062 0.000 0.941 192 F CB 1.470 40.435 39.000 -0.059 0.000 1.349 192 F HN -0.102 nan 8.300 nan 0.000 0.464 193 L N 2.201 123.480 121.223 0.093 0.000 2.455 193 L HA 0.692 5.020 4.340 -0.019 0.000 0.264 193 L C -1.213 175.724 176.870 0.111 0.000 0.968 193 L CA -1.219 53.625 54.840 0.007 0.000 0.827 193 L CB 2.278 44.310 42.059 -0.045 0.000 1.317 193 L HN 0.596 nan 8.230 nan 0.000 0.407 194 V N 1.002 120.972 119.914 0.093 0.000 2.427 194 V HA 0.730 4.839 4.120 -0.019 0.000 0.286 194 V C 0.202 176.307 176.094 0.019 0.000 1.034 194 V CA -0.307 62.036 62.300 0.072 0.000 0.893 194 V CB 1.626 33.500 31.823 0.085 0.000 0.982 194 V HN 0.907 nan 8.190 nan 0.000 0.452 195 T N 0.714 115.271 114.554 0.006 0.000 2.900 195 T HA 0.807 5.145 4.350 -0.019 0.000 0.303 195 T C -0.624 174.067 174.700 -0.015 0.000 1.142 195 T CA -0.145 61.946 62.100 -0.015 0.000 1.007 195 T CB 2.000 70.851 68.868 -0.029 0.000 1.156 195 T HN 0.927 nan 8.240 nan 0.000 0.490 196 E N 0.731 120.918 120.200 -0.023 0.000 2.175 196 E HA 0.715 5.054 4.350 -0.019 0.000 0.278 196 E C 0.381 176.964 176.600 -0.029 0.000 0.969 196 E CA -0.671 55.717 56.400 -0.020 0.000 0.796 196 E CB 0.944 30.634 29.700 -0.017 0.000 1.104 196 E HN 1.748 nan 8.360 nan 0.000 0.395 197 V N 2.269 122.171 119.914 -0.021 0.000 2.393 197 V HA 0.210 4.319 4.120 -0.019 0.000 0.257 197 V C 1.136 177.218 176.094 -0.021 0.000 1.040 197 V CA 1.362 63.649 62.300 -0.021 0.000 1.097 197 V CB -0.524 31.294 31.823 -0.008 0.000 1.101 197 V HN 0.984 nan 8.190 nan 0.000 0.479 198 E N 3.848 124.026 120.200 -0.036 0.000 2.047 198 E HA -0.065 4.274 4.350 -0.019 0.000 0.191 198 E C 0.654 177.252 176.600 -0.005 0.000 0.987 198 E CA 1.268 57.651 56.400 -0.027 0.000 0.799 198 E CB 0.232 29.901 29.700 -0.053 0.000 0.752 198 E HN 0.836 nan 8.360 nan 0.000 0.449 199 N N -0.421 118.280 118.700 0.001 0.000 2.296 199 N HA 0.361 5.089 4.740 -0.019 0.000 0.294 199 N C -0.938 174.586 175.510 0.022 0.000 1.033 199 N CA -0.131 52.934 53.050 0.024 0.000 0.839 199 N CB 1.920 40.439 38.487 0.052 0.000 1.395 199 N HN 0.162 nan 8.380 nan 0.000 0.479 200 G N -0.622 108.192 108.800 0.023 0.000 2.568 200 G HA2 0.829 4.778 3.960 -0.019 0.000 0.313 200 G HA3 0.829 4.778 3.960 -0.019 0.000 0.313 200 G C -0.359 174.558 174.900 0.027 0.000 1.227 200 G CA -0.556 44.557 45.100 0.022 0.000 0.979 200 G HN 0.659 nan 8.290 nan 0.000 0.486 201 G N -1.055 107.761 108.800 0.027 0.000 2.321 201 G HA2 0.524 4.472 3.960 -0.019 0.000 0.296 201 G HA3 0.524 4.472 3.960 -0.019 0.000 0.296 201 G C -0.528 174.389 174.900 0.028 0.000 1.287 201 G CA 0.015 45.132 45.100 0.028 0.000 0.846 201 G HN 1.315 nan 8.290 nan 0.000 0.508 202 S N -0.363 115.354 115.700 0.029 0.000 2.531 202 S HA 0.483 4.941 4.470 -0.019 0.000 0.279 202 S C -0.180 174.441 174.600 0.034 0.000 1.305 202 S CA -0.363 57.854 58.200 0.028 0.000 1.058 202 S CB 1.586 64.801 63.200 0.025 0.000 0.899 202 S HN 1.082 nan 8.310 nan 0.000 0.493 203 L N 3.707 124.951 121.223 0.035 0.000 2.264 203 L HA 0.737 5.066 4.340 -0.019 0.000 0.289 203 L C 0.387 177.283 176.870 0.043 0.000 1.044 203 L CA 0.230 55.096 54.840 0.042 0.000 0.807 203 L CB 0.524 42.609 42.059 0.043 0.000 1.192 203 L HN 0.852 nan 8.230 nan 0.000 0.425 204 G N 2.610 111.438 108.800 0.047 0.000 2.938 204 G HA2 0.541 4.490 3.960 -0.019 0.000 0.258 204 G HA3 0.541 4.490 3.960 -0.019 0.000 0.258 204 G C -1.024 173.911 174.900 0.058 0.000 1.356 204 G CA -0.638 44.489 45.100 0.045 0.000 1.052 204 G HN 0.587 nan 8.290 nan 0.000 0.550 205 S N -0.100 115.632 115.700 0.053 0.000 2.585 205 S HA 0.359 4.817 4.470 -0.019 0.000 0.277 205 S C -0.080 174.571 174.600 0.085 0.000 1.241 205 S CA -0.471 57.770 58.200 0.068 0.000 1.041 205 S CB 0.964 64.191 63.200 0.045 0.000 0.987 205 S HN 0.542 nan 8.310 nan 0.000 0.512 206 K N 0.703 121.176 120.400 0.121 0.000 3.278 206 K HA -0.161 4.148 4.320 -0.019 0.000 0.270 206 K C -0.686 176.001 176.600 0.145 0.000 0.955 206 K CA 0.546 56.922 56.287 0.149 0.000 0.723 206 K CB -1.124 31.466 32.500 0.150 0.000 1.382 206 K HN 0.303 nan 8.250 nan 0.000 0.461 207 K N 0.497 120.971 120.400 0.124 0.000 2.098 207 K HA 0.296 4.605 4.320 -0.019 0.000 0.261 207 K C 0.870 177.535 176.600 0.109 0.000 0.987 207 K CA -0.230 56.125 56.287 0.114 0.000 0.916 207 K CB 1.224 33.780 32.500 0.094 0.000 1.039 207 K HN 0.325 nan 8.250 nan 0.000 0.455 208 G N 0.439 109.306 108.800 0.111 0.000 2.441 208 G HA2 0.355 4.304 3.960 -0.019 0.000 0.243 208 G HA3 0.355 4.304 3.960 -0.019 0.000 0.243 208 G C -0.604 174.347 174.900 0.085 0.000 1.281 208 G CA -0.364 44.796 45.100 0.099 0.000 0.854 208 G HN 0.226 nan 8.290 nan 0.000 0.560 209 V N 2.534 122.482 119.914 0.056 0.000 2.604 209 V HA 0.400 4.508 4.120 -0.019 0.000 0.305 209 V C -0.440 175.681 176.094 0.045 0.000 1.043 209 V CA -0.974 61.359 62.300 0.055 0.000 0.888 209 V CB 2.077 33.914 31.823 0.023 0.000 0.995 209 V HN 0.813 nan 8.190 nan 0.000 0.429 210 N N 3.433 122.193 118.700 0.100 0.000 2.272 210 N HA 0.726 5.455 4.740 -0.019 0.000 0.305 210 N C -1.185 174.405 175.510 0.134 0.000 1.103 210 N CA -0.646 52.461 53.050 0.094 0.000 0.791 210 N CB 2.219 40.773 38.487 0.113 0.000 1.356 210 N HN 0.543 nan 8.380 nan 0.000 0.486 211 L N 2.481 123.753 121.223 0.083 0.000 2.495 211 L HA 0.396 4.724 4.340 -0.019 0.000 0.248 211 L C -1.843 175.080 176.870 0.088 0.000 1.229 211 L CA -1.376 53.522 54.840 0.095 0.000 0.942 211 L CB 1.335 43.431 42.059 0.062 0.000 1.242 211 L HN 0.400 nan 8.230 nan 0.000 0.484 212 P HA -0.105 nan 4.420 nan 0.000 0.218 212 P C 1.582 178.921 177.300 0.064 0.000 1.149 212 P CA 0.863 64.016 63.100 0.088 0.000 0.817 212 P CB 0.345 32.096 31.700 0.086 0.000 0.785 213 G N -1.148 107.695 108.800 0.072 0.000 2.848 213 G HA2 0.219 4.168 3.960 -0.019 0.000 0.208 213 G HA3 0.219 4.168 3.960 -0.019 0.000 0.208 213 G C 0.433 175.344 174.900 0.018 0.000 1.152 213 G CA 0.364 45.485 45.100 0.036 0.000 0.789 213 G HN 0.460 nan 8.290 nan 0.000 0.531 214 A N -0.250 122.585 122.820 0.025 0.000 2.350 214 A HA 0.769 5.078 4.320 -0.019 0.000 0.324 214 A C 0.243 177.835 177.584 0.014 0.000 1.118 214 A CA -0.130 51.921 52.037 0.022 0.000 0.783 214 A CB 1.462 20.487 19.000 0.042 0.000 1.236 214 A HN 0.707 nan 8.150 nan 0.000 0.457 215 A N 2.523 125.351 122.820 0.013 0.000 2.990 215 A HA 0.498 4.807 4.320 -0.019 0.000 0.282 215 A C 0.181 177.780 177.584 0.026 0.000 1.688 215 A CA -0.196 51.847 52.037 0.009 0.000 1.391 215 A CB -1.049 17.954 19.000 0.005 0.000 1.112 215 A HN 0.873 nan 8.150 nan 0.000 0.588 216 V N 2.455 122.369 119.914 -0.000 0.000 2.655 216 V HA 0.055 4.164 4.120 -0.019 0.000 0.300 216 V C 0.768 176.840 176.094 -0.035 0.000 1.044 216 V CA 0.880 63.160 62.300 -0.033 0.000 1.095 216 V CB 0.976 32.676 31.823 -0.205 0.000 0.952 216 V HN 0.941 nan 8.190 nan 0.000 0.485 217 D N 2.955 123.371 120.400 0.025 0.000 2.571 217 D HA 0.173 4.801 4.640 -0.019 0.000 0.239 217 D C 0.122 176.433 176.300 0.018 0.000 1.267 217 D CA -0.353 53.669 54.000 0.037 0.000 0.823 217 D CB -0.136 40.713 40.800 0.081 0.000 1.056 217 D HN 0.377 nan 8.370 nan 0.000 0.494 218 L N 1.181 122.360 121.223 -0.073 0.000 2.467 218 L HA 0.280 4.609 4.340 -0.019 0.000 0.270 218 L C -1.534 175.307 176.870 -0.047 0.000 1.205 218 L CA -1.445 53.348 54.840 -0.079 0.000 0.828 218 L CB -0.029 41.900 42.059 -0.216 0.000 1.101 218 L HN -0.032 nan 8.230 nan 0.000 0.479 219 P HA 0.076 nan 4.420 nan 0.000 0.274 219 P C 0.060 177.357 177.300 -0.004 0.000 1.231 219 P CA -0.361 62.738 63.100 -0.002 0.000 0.790 219 P CB 1.048 32.755 31.700 0.012 0.000 0.951 220 A N 2.908 125.735 122.820 0.010 0.000 1.892 220 A HA -0.078 4.230 4.320 -0.019 0.000 0.218 220 A C 0.979 178.583 177.584 0.033 0.000 1.188 220 A CA 1.650 53.702 52.037 0.025 0.000 0.631 220 A CB -0.824 18.191 19.000 0.025 0.000 0.822 220 A HN 0.438 nan 8.150 nan 0.000 0.447 221 V N 1.170 121.101 119.914 0.028 0.000 2.340 221 V HA 0.326 4.435 4.120 -0.019 0.000 0.277 221 V C 0.250 176.362 176.094 0.030 0.000 1.017 221 V CA -0.323 61.996 62.300 0.031 0.000 0.820 221 V CB 0.637 32.477 31.823 0.028 0.000 1.028 221 V HN 0.570 nan 8.190 nan 0.000 0.436 222 S N 2.306 118.025 115.700 0.031 0.000 2.606 222 S HA 0.180 4.638 4.470 -0.019 0.000 0.257 222 S C 1.143 175.766 174.600 0.039 0.000 1.327 222 S CA 0.114 58.334 58.200 0.032 0.000 0.984 222 S CB 1.170 64.389 63.200 0.031 0.000 0.941 222 S HN 0.759 nan 8.310 nan 0.000 0.576 223 E N 0.661 120.886 120.200 0.040 0.000 2.085 223 E HA -0.234 4.104 4.350 -0.019 0.000 0.194 223 E C 2.008 178.641 176.600 0.054 0.000 0.994 223 E CA 1.428 57.855 56.400 0.044 0.000 0.801 223 E CB -0.184 29.540 29.700 0.041 0.000 0.743 223 E HN 0.758 nan 8.360 nan 0.000 0.453 224 K N 0.406 120.839 120.400 0.056 0.000 2.026 224 K HA -0.185 4.124 4.320 -0.019 0.000 0.208 224 K C 1.682 178.335 176.600 0.089 0.000 1.048 224 K CA 1.930 58.260 56.287 0.073 0.000 0.929 224 K CB 0.015 32.557 32.500 0.071 0.000 0.713 224 K HN 0.065 nan 8.250 nan 0.000 0.439 225 D N 0.951 121.392 120.400 0.068 0.000 2.149 225 D HA -0.174 4.455 4.640 -0.019 0.000 0.198 225 D C 1.941 178.267 176.300 0.044 0.000 0.990 225 D CA 0.919 54.950 54.000 0.051 0.000 0.839 225 D CB -0.101 40.722 40.800 0.039 0.000 0.948 225 D HN 0.223 nan 8.370 nan 0.000 0.460 226 I N 1.250 121.851 120.570 0.052 0.000 2.163 226 I HA -0.254 3.904 4.170 -0.019 0.000 0.243 226 I C 2.369 178.535 176.117 0.081 0.000 1.085 226 I CA 1.290 62.622 61.300 0.053 0.000 1.347 226 I CB -1.158 36.872 38.000 0.051 0.000 1.044 226 I HN 0.116 nan 8.210 nan 0.000 0.408 227 Q N 0.227 120.095 119.800 0.114 0.000 2.124 227 Q HA -0.213 4.116 4.340 -0.019 0.000 0.202 227 Q C 1.811 177.971 176.000 0.267 0.000 0.977 227 Q CA 1.567 57.486 55.803 0.195 0.000 0.850 227 Q CB -0.111 28.738 28.738 0.185 0.000 0.901 227 Q HN 0.500 nan 8.270 nan 0.000 0.429 228 D N 0.529 121.048 120.400 0.198 0.000 2.144 228 D HA -0.087 4.542 4.640 -0.019 0.000 0.200 228 D C 1.881 178.130 176.300 -0.086 0.000 0.978 228 D CA 0.849 54.892 54.000 0.072 0.000 0.833 228 D CB -0.055 40.725 40.800 -0.034 0.000 0.961 228 D HN 0.200 nan 8.370 nan 0.000 0.470 229 L N 0.598 121.790 121.223 -0.051 0.000 2.093 229 L HA -0.109 4.219 4.340 -0.019 0.000 0.208 229 L C 2.437 179.290 176.870 -0.029 0.000 1.085 229 L CA 0.910 55.706 54.840 -0.073 0.000 0.755 229 L CB -0.262 41.771 42.059 -0.043 0.000 0.904 229 L HN -0.018 nan 8.230 nan 0.000 0.435 230 K N 0.364 120.783 120.400 0.032 0.000 2.026 230 K HA -0.260 4.049 4.320 -0.019 0.000 0.208 230 K C 2.224 178.853 176.600 0.049 0.000 1.048 230 K CA 1.741 58.057 56.287 0.049 0.000 0.929 230 K CB -0.266 32.290 32.500 0.093 0.000 0.713 230 K HN 0.134 nan 8.250 nan 0.000 0.439 231 F N 1.197 121.090 119.950 -0.095 0.000 2.134 231 F HA -0.062 4.453 4.527 -0.020 0.000 0.299 231 F C 1.952 177.659 175.800 -0.155 0.000 1.097 231 F CA 1.939 59.839 58.000 -0.165 0.000 1.264 231 F CB -0.754 37.965 39.000 -0.468 0.000 1.001 231 F HN 0.132 nan 8.300 nan 0.000 0.479 232 G N 0.270 109.012 108.800 -0.097 0.000 2.476 232 G HA2 -0.277 3.672 3.960 -0.019 0.000 0.218 232 G HA3 -0.277 3.672 3.960 -0.019 0.000 0.218 232 G C 1.713 176.500 174.900 -0.188 0.000 1.164 232 G CA 1.481 46.468 45.100 -0.189 0.000 0.768 232 G HN 0.361 nan 8.290 nan 0.000 0.560 233 V N 0.798 120.634 119.914 -0.131 0.000 2.343 233 V HA -0.179 3.929 4.120 -0.019 0.000 0.247 233 V C 2.659 178.675 176.094 -0.129 0.000 1.051 233 V CA 2.294 64.533 62.300 -0.102 0.000 1.036 233 V CB -0.614 31.174 31.823 -0.058 0.000 0.654 233 V HN 0.491 nan 8.190 nan 0.000 0.451 234 E N -0.283 119.818 120.200 -0.164 0.000 2.153 234 E HA -0.210 4.129 4.350 -0.019 0.000 0.194 234 E C 2.065 178.518 176.600 -0.244 0.000 0.988 234 E CA 0.950 57.243 56.400 -0.177 0.000 0.811 234 E CB -0.089 29.508 29.700 -0.172 0.000 0.746 234 E HN 0.549 nan 8.360 nan 0.000 0.466 235 Q N 0.371 119.948 119.800 -0.371 0.000 2.360 235 Q HA -0.024 4.304 4.340 -0.019 0.000 0.202 235 Q C -0.254 175.634 176.000 -0.186 0.000 0.915 235 Q CA 0.276 55.868 55.803 -0.351 0.000 0.943 235 Q CB 0.574 28.965 28.738 -0.578 0.000 1.064 235 Q HN 0.159 nan 8.270 nan 0.000 0.511 236 D N 0.272 120.585 120.400 -0.146 0.000 2.746 236 D HA -0.141 4.487 4.640 -0.019 0.000 0.236 236 D C -0.204 176.055 176.300 -0.069 0.000 1.129 236 D CA 0.558 54.508 54.000 -0.084 0.000 0.691 236 D CB -1.339 39.427 40.800 -0.056 0.000 1.077 236 D HN 0.172 nan 8.370 nan 0.000 0.432 237 V N -2.527 117.331 119.914 -0.092 0.000 2.963 237 V HA 0.244 4.353 4.120 -0.019 0.000 0.306 237 V C 1.407 177.466 176.094 -0.057 0.000 1.077 237 V CA 0.438 62.690 62.300 -0.080 0.000 1.124 237 V CB 1.269 33.023 31.823 -0.115 0.000 0.987 237 V HN 0.057 nan 8.190 nan 0.000 0.487 238 D N 3.011 123.384 120.400 -0.045 0.000 2.271 238 D HA 0.156 4.784 4.640 -0.019 0.000 0.206 238 D C 0.642 176.933 176.300 -0.016 0.000 0.967 238 D CA 1.545 55.539 54.000 -0.011 0.000 0.867 238 D CB 0.373 41.186 40.800 0.023 0.000 0.960 238 D HN 0.828 nan 8.370 nan 0.000 0.509 239 M N -1.198 118.361 119.600 -0.069 0.000 2.603 239 M HA 0.476 4.944 4.480 -0.019 0.000 0.275 239 M C -1.633 174.566 176.300 -0.169 0.000 1.226 239 M CA -0.938 54.325 55.300 -0.062 0.000 0.870 239 M CB 2.895 35.508 32.600 0.022 0.000 1.716 239 M HN -0.441 nan 8.290 nan 0.000 0.482 240 V N 2.115 121.982 119.914 -0.079 0.000 2.555 240 V HA 0.580 4.689 4.120 -0.019 0.000 0.302 240 V C -1.314 174.863 176.094 0.138 0.000 1.038 240 V CA -0.385 61.860 62.300 -0.091 0.000 0.887 240 V CB 1.946 33.735 31.823 -0.056 0.000 0.991 240 V HN 0.667 nan 8.190 nan 0.000 0.434 241 F N 3.312 123.229 119.950 -0.055 0.000 2.308 241 F HA 0.658 5.173 4.527 -0.019 0.000 0.370 241 F C 0.639 176.402 175.800 -0.060 0.000 1.100 241 F CA -1.586 56.381 58.000 -0.055 0.000 1.108 241 F CB 1.039 40.011 39.000 -0.046 0.000 1.293 241 F HN 0.512 nan 8.300 nan 0.000 0.478 242 A N 2.667 125.555 122.820 0.113 0.000 2.309 242 A HA 0.564 4.872 4.320 -0.019 0.000 0.290 242 A C 0.366 177.955 177.584 0.008 0.000 1.206 242 A CA -0.315 51.748 52.037 0.045 0.000 0.850 242 A CB 0.146 19.160 19.000 0.023 0.000 1.118 242 A HN 0.578 nan 8.150 nan 0.000 0.523 243 S N 1.146 116.853 115.700 0.012 0.000 2.584 243 S HA 0.476 4.935 4.470 -0.019 0.000 0.273 243 S C -0.090 174.522 174.600 0.020 0.000 1.311 243 S CA -0.090 58.049 58.200 -0.102 0.000 1.034 243 S CB -0.299 62.860 63.200 -0.069 0.000 0.939 243 S HN 0.772 nan 8.310 nan 0.000 0.513 244 F N -0.129 119.819 119.950 -0.004 0.000 3.074 244 F HA -0.165 4.353 4.527 -0.016 0.000 0.287 244 F C 0.239 176.031 175.800 -0.014 0.000 0.932 244 F CA -0.257 57.736 58.000 -0.012 0.000 0.995 244 F CB -1.473 37.514 39.000 -0.021 0.000 0.966 244 F HN 0.402 nan 8.300 nan 0.000 0.721 245 I N 1.110 121.728 120.570 0.079 0.000 2.598 245 I HA 0.005 4.163 4.170 -0.019 0.000 0.284 245 I C 1.469 177.615 176.117 0.048 0.000 1.140 245 I CA 0.659 61.984 61.300 0.043 0.000 1.420 245 I CB 1.039 39.032 38.000 -0.012 0.000 1.387 245 I HN 0.358 nan 8.210 nan 0.000 0.553 246 R N 4.910 125.435 120.500 0.042 0.000 2.279 246 R HA 0.154 4.482 4.340 -0.019 0.000 0.195 246 R C -0.143 176.168 176.300 0.019 0.000 0.905 246 R CA 0.308 56.434 56.100 0.044 0.000 1.044 246 R CB 0.547 30.875 30.300 0.046 0.000 1.056 246 R HN 0.645 nan 8.270 nan 0.000 0.535 247 K N -2.637 117.756 120.400 -0.011 0.000 2.658 247 K HA 0.475 4.784 4.320 -0.019 0.000 0.293 247 K C -0.172 176.377 176.600 -0.086 0.000 1.026 247 K CA -0.305 55.964 56.287 -0.031 0.000 0.871 247 K CB 0.949 33.445 32.500 -0.006 0.000 1.524 247 K HN -0.157 nan 8.250 nan 0.000 0.400 248 A N 0.959 123.711 122.820 -0.113 0.000 1.940 248 A HA -0.188 4.120 4.320 -0.019 0.000 0.219 248 A C 2.100 179.477 177.584 -0.346 0.000 1.176 248 A CA 2.413 54.293 52.037 -0.262 0.000 0.631 248 A CB -1.182 17.702 19.000 -0.193 0.000 0.814 248 A HN 0.854 nan 8.150 nan 0.000 0.446 249 S N 0.104 115.765 115.700 -0.065 0.000 2.419 249 S HA -0.183 4.276 4.470 -0.019 0.000 0.233 249 S C 1.300 175.903 174.600 0.004 0.000 1.016 249 S CA 1.438 59.682 58.200 0.073 0.000 0.974 249 S CB -0.463 62.793 63.200 0.094 0.000 0.786 249 S HN 0.519 nan 8.310 nan 0.000 0.492 250 D N 1.696 122.070 120.400 -0.044 0.000 2.117 250 D HA -0.011 4.618 4.640 -0.019 0.000 0.198 250 D C 2.142 178.412 176.300 -0.049 0.000 0.982 250 D CA 1.048 55.033 54.000 -0.025 0.000 0.828 250 D CB -0.548 40.242 40.800 -0.016 0.000 0.967 250 D HN 0.359 nan 8.370 nan 0.000 0.464 251 V N 0.722 120.554 119.914 -0.136 0.000 2.295 251 V HA -0.252 3.856 4.120 -0.019 0.000 0.246 251 V C 1.996 178.030 176.094 -0.100 0.000 1.049 251 V CA 1.745 63.953 62.300 -0.154 0.000 1.024 251 V CB -0.818 30.854 31.823 -0.252 0.000 0.648 251 V HN 0.313 nan 8.190 nan 0.000 0.447 252 H N -0.324 118.741 119.070 -0.009 0.000 2.387 252 H HA -0.200 4.345 4.556 -0.018 0.000 0.299 252 H C 2.410 177.738 175.328 -0.002 0.000 1.099 252 H CA 1.563 57.608 56.048 -0.006 0.000 1.315 252 H CB 0.088 29.846 29.762 -0.006 0.000 1.380 252 H HN 0.393 nan 8.280 nan 0.000 0.513 253 E N 0.686 120.952 120.200 0.109 0.000 2.051 253 E HA -0.131 4.207 4.350 -0.019 0.000 0.192 253 E C 2.218 178.844 176.600 0.043 0.000 0.991 253 E CA 1.074 57.513 56.400 0.064 0.000 0.799 253 E CB -0.179 29.549 29.700 0.046 0.000 0.748 253 E HN 0.214 nan 8.360 nan 0.000 0.449 254 V N 0.396 120.327 119.914 0.029 0.000 2.358 254 V HA -0.218 3.891 4.120 -0.019 0.000 0.246 254 V C 2.472 178.578 176.094 0.021 0.000 1.047 254 V CA 1.990 64.300 62.300 0.017 0.000 1.035 254 V CB -0.538 31.288 31.823 0.005 0.000 0.658 254 V HN 0.196 nan 8.190 nan 0.000 0.452 255 R N 0.706 121.227 120.500 0.035 0.000 2.091 255 R HA -0.163 4.166 4.340 -0.019 0.000 0.238 255 R C 2.206 178.528 176.300 0.036 0.000 1.136 255 R CA 1.768 57.892 56.100 0.040 0.000 0.959 255 R CB -0.312 30.030 30.300 0.069 0.000 0.856 255 R HN 0.467 nan 8.270 nan 0.000 0.437 256 K N -0.807 119.619 120.400 0.043 0.000 2.103 256 K HA -0.013 4.296 4.320 -0.019 0.000 0.204 256 K C 1.932 178.545 176.600 0.022 0.000 1.052 256 K CA 1.203 57.508 56.287 0.030 0.000 0.945 256 K CB 0.022 32.541 32.500 0.032 0.000 0.722 256 K HN -0.015 nan 8.250 nan 0.000 0.443 257 V N 1.959 121.887 119.914 0.023 0.000 2.287 257 V HA -0.255 3.853 4.120 -0.019 0.000 0.248 257 V C 2.161 178.261 176.094 0.011 0.000 1.053 257 V CA 1.664 63.974 62.300 0.017 0.000 1.027 257 V CB -0.377 31.456 31.823 0.018 0.000 0.646 257 V HN 0.294 nan 8.190 nan 0.000 0.447 258 L N -0.600 120.627 121.223 0.007 0.000 2.131 258 L HA 0.102 4.431 4.340 -0.019 0.000 0.210 258 L C 1.684 178.555 176.870 0.002 0.000 1.092 258 L CA 1.051 55.890 54.840 -0.001 0.000 0.759 258 L CB -1.085 40.972 42.059 -0.005 0.000 0.903 258 L HN 0.598 nan 8.230 nan 0.000 0.435 259 G N -0.068 108.736 108.800 0.008 0.000 2.564 259 G HA2 -0.372 3.576 3.960 -0.019 0.000 0.273 259 G HA3 -0.372 3.576 3.960 -0.019 0.000 0.273 259 G C 0.693 175.596 174.900 0.005 0.000 1.242 259 G CA 0.464 45.568 45.100 0.008 0.000 0.951 259 G HN 0.255 nan 8.290 nan 0.000 0.564 260 E N 0.088 120.290 120.200 0.003 0.000 2.076 260 E HA -0.062 4.277 4.350 -0.019 0.000 0.190 260 E C 2.927 179.527 176.600 -0.000 0.000 0.979 260 E CA 1.505 57.906 56.400 0.002 0.000 0.807 260 E CB -0.180 29.521 29.700 0.002 0.000 0.761 260 E HN 0.336 nan 8.360 nan 0.000 0.454 261 K N -0.675 119.724 120.400 -0.003 0.000 2.152 261 K HA -0.081 4.227 4.320 -0.019 0.000 0.206 261 K C 1.840 178.433 176.600 -0.011 0.000 1.048 261 K CA 1.044 57.327 56.287 -0.007 0.000 0.933 261 K CB -0.599 31.895 32.500 -0.010 0.000 0.721 261 K HN 0.363 nan 8.250 nan 0.000 0.447 262 G N 1.088 109.882 108.800 -0.009 0.000 3.523 262 G HA2 0.023 3.972 3.960 -0.019 0.000 0.270 262 G HA3 0.023 3.972 3.960 -0.019 0.000 0.270 262 G C 1.088 175.986 174.900 -0.003 0.000 1.134 262 G CA 0.055 45.147 45.100 -0.012 0.000 0.825 262 G HN 0.585 nan 8.290 nan 0.000 0.534 263 K N -0.032 120.369 120.400 0.002 0.000 2.147 263 K HA -0.011 4.298 4.320 -0.019 0.000 0.205 263 K C 1.326 177.934 176.600 0.014 0.000 1.049 263 K CA 0.971 57.263 56.287 0.009 0.000 0.936 263 K CB -0.078 32.427 32.500 0.008 0.000 0.722 263 K HN 0.027 nan 8.250 nan 0.000 0.446 264 N N 0.916 119.624 118.700 0.013 0.000 2.398 264 N HA 0.121 4.849 4.740 -0.019 0.000 0.188 264 N C -0.031 175.494 175.510 0.024 0.000 1.122 264 N CA 0.289 53.352 53.050 0.022 0.000 0.866 264 N CB 0.119 38.618 38.487 0.021 0.000 0.970 264 N HN 0.273 nan 8.380 nan 0.000 0.462 265 I N 1.790 122.368 120.570 0.012 0.000 2.416 265 I HA 0.038 4.196 4.170 -0.019 0.000 0.288 265 I C 0.346 176.474 176.117 0.020 0.000 1.051 265 I CA -0.486 60.818 61.300 0.007 0.000 1.375 265 I CB 0.578 38.568 38.000 -0.017 0.000 1.407 265 I HN -0.371 nan 8.210 nan 0.000 0.516 266 K N 7.268 127.688 120.400 0.034 0.000 2.322 266 K HA 0.419 4.728 4.320 -0.019 0.000 0.283 266 K C -0.370 176.257 176.600 0.045 0.000 1.042 266 K CA -0.134 56.181 56.287 0.047 0.000 0.958 266 K CB 0.846 33.386 32.500 0.066 0.000 0.984 266 K HN 0.505 nan 8.250 nan 0.000 0.473 267 I N 4.772 125.363 120.570 0.035 0.000 2.307 267 I HA 0.168 4.326 4.170 -0.019 0.000 0.289 267 I C -0.120 176.015 176.117 0.030 0.000 1.021 267 I CA -0.704 60.616 61.300 0.034 0.000 1.224 267 I CB 0.752 38.757 38.000 0.009 0.000 1.376 267 I HN 0.176 nan 8.210 nan 0.000 0.470 268 I N 5.318 125.935 120.570 0.078 0.000 2.312 268 I HA 0.227 4.385 4.170 -0.019 0.000 0.290 268 I C 0.425 176.534 176.117 -0.013 0.000 1.008 268 I CA -0.215 61.094 61.300 0.015 0.000 1.226 268 I CB 1.139 39.145 38.000 0.011 0.000 1.371 268 I HN 0.436 nan 8.210 nan 0.000 0.468 269 S N 6.518 122.182 115.700 -0.060 0.000 2.513 269 S HA 0.315 4.774 4.470 -0.019 0.000 0.276 269 S C 0.205 174.758 174.600 -0.079 0.000 1.254 269 S CA -0.655 57.508 58.200 -0.062 0.000 1.053 269 S CB 0.736 63.885 63.200 -0.085 0.000 0.958 269 S HN 0.359 nan 8.310 nan 0.000 0.491 270 K N 2.773 123.123 120.400 -0.084 0.000 2.248 270 K HA 0.355 4.663 4.320 -0.019 0.000 0.281 270 K C -0.635 175.906 176.600 -0.097 0.000 1.054 270 K CA -0.385 55.827 56.287 -0.125 0.000 0.903 270 K CB 0.606 32.998 32.500 -0.181 0.000 1.077 270 K HN 0.417 nan 8.250 nan 0.000 0.474 271 I N 4.077 124.609 120.570 -0.065 0.000 2.307 271 I HA 0.098 4.256 4.170 -0.019 0.000 0.289 271 I C 0.525 176.600 176.117 -0.069 0.000 1.021 271 I CA 0.160 61.449 61.300 -0.018 0.000 1.224 271 I CB 0.847 38.884 38.000 0.062 0.000 1.376 271 I HN 0.789 nan 8.210 nan 0.000 0.470 272 E N 4.534 124.700 120.200 -0.057 0.000 2.743 272 E HA 0.115 4.454 4.350 -0.019 0.000 0.222 272 E C -0.533 176.099 176.600 0.053 0.000 0.959 272 E CA -0.255 56.106 56.400 -0.065 0.000 1.198 272 E CB 0.650 30.196 29.700 -0.257 0.000 1.100 272 E HN 0.736 nan 8.360 nan 0.000 0.518 273 N N -0.942 117.801 118.700 0.072 0.000 2.934 273 N HA 0.044 4.773 4.740 -0.019 0.000 0.253 273 N C 0.345 175.908 175.510 0.089 0.000 1.466 273 N CA -0.688 52.425 53.050 0.105 0.000 0.858 273 N CB 0.506 39.089 38.487 0.160 0.000 1.459 273 N HN -0.211 nan 8.380 nan 0.000 0.532 274 H N -0.233 118.848 119.070 0.018 0.000 2.387 274 H HA -0.037 4.508 4.556 -0.018 0.000 0.299 274 H C 1.023 176.359 175.328 0.013 0.000 1.090 274 H CA 2.174 58.224 56.048 0.004 0.000 1.332 274 H CB 0.300 30.061 29.762 -0.001 0.000 1.386 274 H HN 0.827 nan 8.280 nan 0.000 0.516 275 E N -0.486 119.844 120.200 0.217 0.000 2.106 275 E HA -0.094 4.244 4.350 -0.019 0.000 0.192 275 E C 2.363 179.029 176.600 0.110 0.000 0.984 275 E CA 0.800 57.290 56.400 0.150 0.000 0.806 275 E CB -0.235 29.518 29.700 0.089 0.000 0.750 275 E HN 0.558 nan 8.360 nan 0.000 0.458 276 G N 0.369 109.226 108.800 0.095 0.000 2.422 276 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.218 276 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.218 276 G C 1.616 176.587 174.900 0.118 0.000 1.146 276 G CA 0.840 45.994 45.100 0.089 0.000 0.769 276 G HN 0.209 nan 8.290 nan 0.000 0.547 277 V N 0.518 120.463 119.914 0.052 0.000 2.307 277 V HA -0.144 3.965 4.120 -0.019 0.000 0.245 277 V C 2.890 179.010 176.094 0.044 0.000 1.045 277 V CA 1.878 64.174 62.300 -0.008 0.000 1.024 277 V CB -0.494 31.223 31.823 -0.177 0.000 0.651 277 V HN 0.287 nan 8.190 nan 0.000 0.449 278 R N 0.117 120.648 120.500 0.053 0.000 2.083 278 R HA -0.108 4.220 4.340 -0.019 0.000 0.237 278 R C 2.022 178.377 176.300 0.091 0.000 1.137 278 R CA 1.467 57.617 56.100 0.083 0.000 0.951 278 R CB -0.250 30.134 30.300 0.141 0.000 0.851 278 R HN 0.461 nan 8.270 nan 0.000 0.434 279 R N -0.112 120.443 120.500 0.092 0.000 2.449 279 R HA 0.031 4.360 4.340 -0.019 0.000 0.262 279 R C 1.152 177.492 176.300 0.067 0.000 1.006 279 R CA -0.250 55.888 56.100 0.064 0.000 1.104 279 R CB -0.079 30.242 30.300 0.036 0.000 1.206 279 R HN 0.169 nan 8.270 nan 0.000 0.538 280 F N 2.129 122.060 119.950 -0.032 0.000 2.120 280 F HA -0.271 4.244 4.527 -0.020 0.000 0.300 280 F C 1.518 177.293 175.800 -0.040 0.000 1.095 280 F CA 1.809 59.782 58.000 -0.044 0.000 1.249 280 F CB 0.147 39.113 39.000 -0.057 0.000 0.995 280 F HN 0.033 nan 8.300 nan 0.000 0.480 281 D N 0.293 120.704 120.400 0.018 0.000 2.104 281 D HA -0.231 4.398 4.640 -0.019 0.000 0.194 281 D C 2.194 178.396 176.300 -0.163 0.000 0.994 281 D CA 1.837 55.794 54.000 -0.072 0.000 0.830 281 D CB -0.581 40.235 40.800 0.026 0.000 0.959 281 D HN 0.677 nan 8.370 nan 0.000 0.452 282 E N 0.646 120.779 120.200 -0.111 0.000 2.106 282 E HA -0.128 4.210 4.350 -0.019 0.000 0.192 282 E C 2.308 178.802 176.600 -0.177 0.000 0.984 282 E CA 0.653 56.990 56.400 -0.105 0.000 0.806 282 E CB -0.495 29.173 29.700 -0.053 0.000 0.750 282 E HN 0.258 nan 8.360 nan 0.000 0.458 283 I N 0.799 121.227 120.570 -0.236 0.000 2.127 283 I HA -0.256 3.903 4.170 -0.019 0.000 0.241 283 I C 2.583 178.489 176.117 -0.352 0.000 1.075 283 I CA 0.855 61.984 61.300 -0.285 0.000 1.334 283 I CB -0.291 37.546 38.000 -0.271 0.000 1.040 283 I HN 0.174 nan 8.210 nan 0.000 0.405 284 L N 0.880 121.782 121.223 -0.534 0.000 2.042 284 L HA -0.235 4.093 4.340 -0.019 0.000 0.210 284 L C 2.507 179.237 176.870 -0.234 0.000 1.076 284 L CA 1.925 56.488 54.840 -0.463 0.000 0.749 284 L CB -0.895 40.804 42.059 -0.599 0.000 0.893 284 L HN 0.248 nan 8.230 nan 0.000 0.432 285 E N -0.040 120.050 120.200 -0.184 0.000 2.097 285 E HA -0.251 4.088 4.350 -0.019 0.000 0.196 285 E C 1.934 178.493 176.600 -0.068 0.000 1.000 285 E CA 1.601 57.945 56.400 -0.093 0.000 0.804 285 E CB -0.099 29.565 29.700 -0.059 0.000 0.740 285 E HN 0.612 nan 8.360 nan 0.000 0.454 286 A N 0.369 123.128 122.820 -0.103 0.000 2.067 286 A HA 0.048 4.357 4.320 -0.019 0.000 0.217 286 A C 1.470 179.005 177.584 -0.082 0.000 1.156 286 A CA 0.419 52.405 52.037 -0.085 0.000 0.683 286 A CB 0.074 18.913 19.000 -0.268 0.000 0.808 286 A HN 0.165 nan 8.150 nan 0.000 0.455 287 S N 0.042 115.675 115.700 -0.111 0.000 2.693 287 S HA 0.285 4.744 4.470 -0.019 0.000 0.276 287 S C 0.087 174.654 174.600 -0.054 0.000 1.192 287 S CA -0.513 57.633 58.200 -0.088 0.000 0.994 287 S CB 0.958 64.084 63.200 -0.122 0.000 1.012 287 S HN 0.389 nan 8.310 nan 0.000 0.550 288 D N 0.357 120.737 120.400 -0.033 0.000 2.305 288 D HA 0.246 4.875 4.640 -0.019 0.000 0.206 288 D C 0.829 177.098 176.300 -0.051 0.000 0.974 288 D CA 0.577 54.570 54.000 -0.013 0.000 0.871 288 D CB 0.370 41.179 40.800 0.016 0.000 0.947 288 D HN 0.638 nan 8.370 nan 0.000 0.516 289 G N -0.213 108.541 108.800 -0.077 0.000 2.441 289 G HA2 0.444 4.392 3.960 -0.019 0.000 0.294 289 G HA3 0.444 4.392 3.960 -0.019 0.000 0.294 289 G C -1.815 173.021 174.900 -0.108 0.000 1.393 289 G CA -0.598 44.434 45.100 -0.112 0.000 0.796 289 G HN -0.083 nan 8.290 nan 0.000 0.494 290 I N 0.547 121.052 120.570 -0.108 0.000 2.730 290 I HA 0.535 4.693 4.170 -0.019 0.000 0.298 290 I C -0.430 175.604 176.117 -0.138 0.000 1.089 290 I CA -0.697 60.558 61.300 -0.076 0.000 1.041 290 I CB 2.056 40.091 38.000 0.059 0.000 1.235 290 I HN 0.637 nan 8.210 nan 0.000 0.423 291 M N 5.574 125.078 119.600 -0.160 0.000 2.243 291 M HA 0.429 4.898 4.480 -0.019 0.000 0.324 291 M C -1.336 174.884 176.300 -0.133 0.000 1.031 291 M CA -0.705 54.468 55.300 -0.211 0.000 0.949 291 M CB 1.625 34.024 32.600 -0.335 0.000 1.615 291 M HN 0.269 nan 8.290 nan 0.000 0.430 292 V N 5.319 125.159 119.914 -0.123 0.000 2.352 292 V HA 0.225 4.334 4.120 -0.019 0.000 0.253 292 V C 0.616 176.641 176.094 -0.116 0.000 1.083 292 V CA -0.287 61.948 62.300 -0.109 0.000 0.993 292 V CB -0.067 31.691 31.823 -0.107 0.000 1.111 292 V HN 0.868 nan 8.190 nan 0.000 0.490 293 A N 5.899 128.645 122.820 -0.124 0.000 3.004 293 A HA 0.327 4.635 4.320 -0.019 0.000 0.286 293 A C 1.425 178.947 177.584 -0.103 0.000 1.632 293 A CA -0.372 51.587 52.037 -0.130 0.000 1.339 293 A CB -0.351 18.540 19.000 -0.183 0.000 1.136 293 A HN 0.835 nan 8.150 nan 0.000 0.577 294 R N 1.300 121.753 120.500 -0.078 0.000 2.189 294 R HA -0.078 4.251 4.340 -0.019 0.000 0.218 294 R C 2.205 178.478 176.300 -0.045 0.000 1.074 294 R CA 1.022 57.086 56.100 -0.060 0.000 0.991 294 R CB 0.014 30.287 30.300 -0.044 0.000 0.883 294 R HN 0.697 nan 8.270 nan 0.000 0.457 295 G N 1.597 110.373 108.800 -0.041 0.000 2.552 295 G HA2 -0.280 3.668 3.960 -0.019 0.000 0.216 295 G HA3 -0.280 3.668 3.960 -0.019 0.000 0.216 295 G C 1.011 175.904 174.900 -0.012 0.000 1.240 295 G CA 0.984 46.073 45.100 -0.019 0.000 0.796 295 G HN 0.195 nan 8.290 nan 0.000 0.568 296 D N -0.010 120.382 120.400 -0.013 0.000 2.144 296 D HA -0.072 4.557 4.640 -0.019 0.000 0.200 296 D C 2.512 178.819 176.300 0.012 0.000 0.978 296 D CA 0.625 54.645 54.000 0.033 0.000 0.833 296 D CB -0.123 40.722 40.800 0.075 0.000 0.961 296 D HN 0.146 nan 8.370 nan 0.000 0.470 297 L N 1.107 122.314 121.223 -0.026 0.000 2.043 297 L HA -0.097 4.231 4.340 -0.019 0.000 0.212 297 L C 2.109 178.952 176.870 -0.045 0.000 1.075 297 L CA 1.968 56.786 54.840 -0.037 0.000 0.752 297 L CB -0.829 41.189 42.059 -0.068 0.000 0.891 297 L HN 0.014 nan 8.230 nan 0.000 0.432 298 G N -1.773 106.999 108.800 -0.046 0.000 2.920 298 G HA2 0.022 3.971 3.960 -0.019 0.000 0.208 298 G HA3 0.022 3.971 3.960 -0.019 0.000 0.208 298 G C 1.310 176.162 174.900 -0.080 0.000 1.159 298 G CA 0.552 45.620 45.100 -0.053 0.000 0.784 298 G HN 0.498 nan 8.290 nan 0.000 0.535 299 I N -0.742 119.778 120.570 -0.084 0.000 3.445 299 I HA 0.128 4.287 4.170 -0.019 0.000 0.288 299 I C 2.190 178.220 176.117 -0.146 0.000 1.198 299 I CA 0.174 61.375 61.300 -0.164 0.000 1.417 299 I CB 0.186 38.115 38.000 -0.119 0.000 1.205 299 I HN -0.069 nan 8.210 nan 0.000 0.448 300 E N 1.802 121.974 120.200 -0.046 0.000 2.152 300 E HA 0.010 4.349 4.350 -0.019 0.000 0.192 300 E C 0.860 177.470 176.600 0.017 0.000 0.983 300 E CA 0.873 57.277 56.400 0.006 0.000 0.818 300 E CB 0.170 29.905 29.700 0.058 0.000 0.758 300 E HN 0.538 nan 8.360 nan 0.000 0.467 301 I N -2.119 118.443 120.570 -0.013 0.000 2.910 301 I HA 0.475 4.634 4.170 -0.019 0.000 0.310 301 I C -2.703 173.388 176.117 -0.043 0.000 1.043 301 I CA -3.025 58.270 61.300 -0.008 0.000 1.053 301 I CB 2.052 40.020 38.000 -0.054 0.000 1.242 301 I HN -0.359 nan 8.210 nan 0.000 0.452 302 P HA 0.062 nan 4.420 nan 0.000 0.264 302 P C 0.426 177.708 177.300 -0.030 0.000 1.193 302 P CA 0.172 63.255 63.100 -0.029 0.000 0.763 302 P CB 1.043 32.740 31.700 -0.006 0.000 0.810 303 A N 4.790 127.593 122.820 -0.029 0.000 1.986 303 A HA -0.232 4.077 4.320 -0.019 0.000 0.220 303 A C 1.767 179.371 177.584 0.034 0.000 1.171 303 A CA 1.709 53.741 52.037 -0.010 0.000 0.640 303 A CB -0.877 18.117 19.000 -0.011 0.000 0.811 303 A HN 0.674 nan 8.150 nan 0.000 0.451 304 E N 0.249 120.478 120.200 0.049 0.000 2.478 304 E HA -0.120 4.219 4.350 -0.019 0.000 0.198 304 E C 1.106 177.799 176.600 0.154 0.000 1.046 304 E CA 1.093 57.565 56.400 0.120 0.000 0.870 304 E CB -0.215 29.542 29.700 0.096 0.000 0.818 304 E HN 0.678 nan 8.360 nan 0.000 0.527 305 K N 0.558 120.961 120.400 0.005 0.000 2.353 305 K HA 0.147 4.455 4.320 -0.019 0.000 0.195 305 K C 1.903 178.350 176.600 -0.255 0.000 1.031 305 K CA 0.183 56.371 56.287 -0.164 0.000 1.079 305 K CB 0.652 33.061 32.500 -0.151 0.000 0.857 305 K HN -0.087 nan 8.250 nan 0.000 0.535 306 V N 1.950 121.804 119.914 -0.100 0.000 2.332 306 V HA -0.288 3.821 4.120 -0.019 0.000 0.248 306 V C 2.086 178.109 176.094 -0.118 0.000 1.055 306 V CA 2.024 64.267 62.300 -0.095 0.000 1.038 306 V CB -0.707 31.102 31.823 -0.023 0.000 0.651 306 V HN 0.369 nan 8.190 nan 0.000 0.450 307 F N -0.194 119.713 119.950 -0.072 0.000 2.269 307 F HA -0.073 4.441 4.527 -0.022 0.000 0.301 307 F C 1.933 177.682 175.800 -0.085 0.000 1.082 307 F CA 1.308 59.266 58.000 -0.072 0.000 1.360 307 F CB -0.967 38.000 39.000 -0.055 0.000 1.041 307 F HN 0.068 nan 8.300 nan 0.000 0.512 308 L N 1.007 121.538 121.223 -1.154 0.000 2.027 308 L HA -0.112 4.217 4.340 -0.019 0.000 0.206 308 L C 3.062 179.679 176.870 -0.421 0.000 1.074 308 L CA 1.241 55.604 54.840 -0.794 0.000 0.745 308 L CB -1.219 40.385 42.059 -0.759 0.000 0.898 308 L HN 0.328 nan 8.230 nan 0.000 0.433 309 A N -0.451 122.146 122.820 -0.372 0.000 1.908 309 A HA -0.306 4.002 4.320 -0.019 0.000 0.218 309 A C 2.276 179.692 177.584 -0.281 0.000 1.181 309 A CA 2.055 53.907 52.037 -0.308 0.000 0.627 309 A CB -0.677 18.163 19.000 -0.266 0.000 0.818 309 A HN 0.521 nan 8.150 nan 0.000 0.445 310 Q N -0.282 119.394 119.800 -0.208 0.000 2.050 310 Q HA -0.228 4.101 4.340 -0.019 0.000 0.202 310 Q C 1.996 177.907 176.000 -0.148 0.000 0.980 310 Q CA 2.080 57.792 55.803 -0.151 0.000 0.840 310 Q CB -0.145 28.550 28.738 -0.072 0.000 0.898 310 Q HN 0.679 nan 8.270 nan 0.000 0.424 311 K N -0.126 120.198 120.400 -0.127 0.000 2.103 311 K HA -0.100 4.208 4.320 -0.019 0.000 0.204 311 K C 2.186 178.698 176.600 -0.147 0.000 1.052 311 K CA 1.174 57.402 56.287 -0.097 0.000 0.945 311 K CB -0.188 32.289 32.500 -0.038 0.000 0.722 311 K HN 0.305 nan 8.250 nan 0.000 0.443 312 M N 0.852 120.326 119.600 -0.210 0.000 2.080 312 M HA -0.173 4.296 4.480 -0.019 0.000 0.260 312 M C 1.889 177.997 176.300 -0.320 0.000 1.068 312 M CA 1.861 57.014 55.300 -0.244 0.000 1.109 312 M CB -0.263 32.164 32.600 -0.288 0.000 1.342 312 M HN 0.201 nan 8.290 nan 0.000 0.405 313 M N -0.475 118.859 119.600 -0.442 0.000 2.200 313 M HA -0.156 4.313 4.480 -0.019 0.000 0.265 313 M C 2.131 178.318 176.300 -0.189 0.000 1.066 313 M CA 1.262 56.219 55.300 -0.572 0.000 1.127 313 M CB -0.420 31.806 32.600 -0.623 0.000 1.379 313 M HN 0.256 nan 8.290 nan 0.000 0.420 314 I N -0.044 120.442 120.570 -0.141 0.000 2.179 314 I HA -0.193 3.965 4.170 -0.019 0.000 0.242 314 I C 2.626 178.716 176.117 -0.044 0.000 1.088 314 I CA 1.450 62.709 61.300 -0.070 0.000 1.357 314 I CB -1.003 36.959 38.000 -0.063 0.000 1.051 314 I HN 0.347 nan 8.210 nan 0.000 0.409 315 G N 0.794 109.558 108.800 -0.061 0.000 2.459 315 G HA2 -0.246 3.703 3.960 -0.019 0.000 0.217 315 G HA3 -0.246 3.703 3.960 -0.019 0.000 0.217 315 G C 1.805 176.699 174.900 -0.010 0.000 1.183 315 G CA 0.560 45.636 45.100 -0.039 0.000 0.776 315 G HN 0.293 nan 8.290 nan 0.000 0.552 316 R N -0.657 119.845 120.500 0.003 0.000 2.120 316 R HA -0.042 4.287 4.340 -0.019 0.000 0.234 316 R C 2.672 179.041 176.300 0.115 0.000 1.123 316 R CA 1.199 57.352 56.100 0.088 0.000 0.975 316 R CB -0.561 29.860 30.300 0.201 0.000 0.866 316 R HN 0.412 nan 8.270 nan 0.000 0.446 317 C N 0.373 119.741 119.300 0.114 0.000 2.466 317 C HA -0.015 4.434 4.460 -0.019 0.000 0.278 317 C C 2.127 177.129 174.990 0.021 0.000 1.288 317 C CA 0.537 59.598 59.018 0.070 0.000 1.722 317 C CB -1.162 26.612 27.740 0.057 0.000 2.017 317 C HN 0.571 nan 8.230 nan 0.000 0.488 318 N N 0.395 119.101 118.700 0.009 0.000 2.104 318 N HA -0.189 4.539 4.740 -0.019 0.000 0.190 318 N C 2.028 177.532 175.510 -0.009 0.000 1.024 318 N CA 0.875 53.924 53.050 -0.002 0.000 0.853 318 N CB -0.255 38.232 38.487 -0.000 0.000 1.008 318 N HN 0.518 nan 8.380 nan 0.000 0.424 319 R N 0.955 121.456 120.500 0.001 0.000 2.115 319 R HA -0.016 4.312 4.340 -0.019 0.000 0.230 319 R C 1.717 178.013 176.300 -0.006 0.000 1.111 319 R CA 1.230 57.328 56.100 -0.003 0.000 0.976 319 R CB -0.005 30.301 30.300 0.010 0.000 0.870 319 R HN 0.159 nan 8.270 nan 0.000 0.445 320 A N -0.520 122.303 122.820 0.004 0.000 2.195 320 A HA 0.237 4.545 4.320 -0.019 0.000 0.210 320 A C 1.258 178.842 177.584 0.000 0.000 1.165 320 A CA 0.608 52.646 52.037 0.002 0.000 0.806 320 A CB 0.073 19.077 19.000 0.006 0.000 0.847 320 A HN 0.506 nan 8.150 nan 0.000 0.482 321 G N -0.345 108.451 108.800 -0.005 0.000 2.176 321 G HA2 -0.248 3.700 3.960 -0.019 0.000 0.252 321 G HA3 -0.248 3.700 3.960 -0.019 0.000 0.252 321 G C -0.008 174.934 174.900 0.071 0.000 1.024 321 G CA 0.668 45.779 45.100 0.019 0.000 0.755 321 G HN 0.563 nan 8.290 nan 0.000 0.507 322 K N 0.287 120.700 120.400 0.021 0.000 2.259 322 K HA 0.498 4.807 4.320 -0.019 0.000 0.252 322 K C -2.625 173.908 176.600 -0.112 0.000 0.936 322 K CA -2.256 54.019 56.287 -0.019 0.000 0.810 322 K CB 2.297 34.779 32.500 -0.029 0.000 1.143 322 K HN -0.072 nan 8.250 nan 0.000 0.427 323 P HA -0.002 nan 4.420 nan 0.000 0.268 323 P C -1.060 176.113 177.300 -0.211 0.000 1.205 323 P CA -0.306 62.570 63.100 -0.374 0.000 0.771 323 P CB 0.719 32.037 31.700 -0.636 0.000 0.858 324 V N 5.159 124.974 119.914 -0.165 0.000 2.656 324 V HA 0.512 4.621 4.120 -0.019 0.000 0.307 324 V C -0.803 175.208 176.094 -0.138 0.000 1.051 324 V CA -0.905 61.323 62.300 -0.121 0.000 0.893 324 V CB 1.378 33.164 31.823 -0.063 0.000 0.999 324 V HN 0.293 nan 8.190 nan 0.000 0.426 325 I N 6.236 126.709 120.570 -0.162 0.000 2.404 325 I HA 0.432 4.591 4.170 -0.019 0.000 0.293 325 I C -0.168 175.865 176.117 -0.140 0.000 0.992 325 I CA -0.367 60.829 61.300 -0.172 0.000 1.149 325 I CB 1.593 39.424 38.000 -0.282 0.000 1.315 325 I HN 0.626 nan 8.210 nan 0.000 0.446 326 C N 6.436 125.674 119.300 -0.104 0.000 2.307 326 C HA 0.867 5.316 4.460 -0.019 0.000 0.340 326 C C 0.359 175.302 174.990 -0.078 0.000 1.275 326 C CA -0.087 58.881 59.018 -0.082 0.000 1.811 326 C CB -0.445 27.262 27.740 -0.056 0.000 2.372 326 C HN 0.872 nan 8.230 nan 0.000 0.531 327 A N 4.440 127.214 122.820 -0.077 0.000 2.498 327 A HA 0.908 5.216 4.320 -0.019 0.000 0.298 327 A C -0.243 177.315 177.584 -0.043 0.000 1.075 327 A CA -0.169 51.829 52.037 -0.065 0.000 0.714 327 A CB 1.147 20.090 19.000 -0.094 0.000 1.299 327 A HN 1.369 nan 8.150 nan 0.000 0.407 328 T N 1.470 116.011 114.554 -0.022 0.000 0.660 328 T HA -0.069 4.270 4.350 -0.019 0.000 0.762 328 T C -0.028 174.672 174.700 -0.001 0.000 0.990 328 T CA 0.584 62.679 62.100 -0.008 0.000 4.021 328 T CB -1.353 67.505 68.868 -0.017 0.000 2.273 328 T HN 1.568 nan 8.240 nan 0.000 0.396 329 Q N 0.365 120.171 119.800 0.011 0.000 2.494 329 Q HA -0.257 4.071 4.340 -0.019 0.000 0.266 329 Q C 1.490 177.496 176.000 0.011 0.000 1.053 329 Q CA 1.381 57.193 55.803 0.014 0.000 1.029 329 Q CB -1.128 27.618 28.738 0.013 0.000 1.423 329 Q HN 0.834 nan 8.270 nan 0.000 0.516 330 M N -0.565 119.041 119.600 0.009 0.000 2.229 330 M HA -0.097 4.372 4.480 -0.019 0.000 0.264 330 M C 1.049 177.355 176.300 0.010 0.000 1.063 330 M CA 1.482 56.785 55.300 0.006 0.000 1.114 330 M CB 0.182 32.784 32.600 0.003 0.000 1.387 330 M HN 0.276 nan 8.290 nan 0.000 0.420 331 L N -0.829 120.404 121.223 0.017 0.000 3.186 331 L HA 0.178 4.507 4.340 -0.019 0.000 0.317 331 L C 1.052 177.939 176.870 0.027 0.000 1.296 331 L CA -0.356 54.496 54.840 0.019 0.000 0.870 331 L CB 0.359 42.432 42.059 0.023 0.000 1.302 331 L HN 0.012 nan 8.230 nan 0.000 0.590 332 E N 1.295 121.510 120.200 0.025 0.000 2.130 332 E HA -0.243 4.096 4.350 -0.019 0.000 0.196 332 E C 2.159 178.781 176.600 0.037 0.000 0.998 332 E CA 2.095 58.514 56.400 0.031 0.000 0.806 332 E CB 0.215 29.931 29.700 0.027 0.000 0.738 332 E HN 0.534 nan 8.360 nan 0.000 0.459 333 S N -0.534 115.183 115.700 0.028 0.000 2.442 333 S HA -0.153 4.306 4.470 -0.019 0.000 0.236 333 S C 1.888 176.514 174.600 0.043 0.000 1.007 333 S CA 1.135 59.352 58.200 0.029 0.000 0.965 333 S CB -0.334 62.874 63.200 0.014 0.000 0.773 333 S HN 0.298 nan 8.310 nan 0.000 0.504 334 M N 0.665 120.293 119.600 0.047 0.000 2.630 334 M HA 0.157 4.626 4.480 -0.019 0.000 0.254 334 M C 1.629 178.021 176.300 0.154 0.000 1.092 334 M CA 0.677 56.023 55.300 0.076 0.000 1.087 334 M CB -0.603 32.032 32.600 0.058 0.000 1.453 334 M HN 0.351 nan 8.290 nan 0.000 0.509 335 I N -0.156 120.481 120.570 0.113 0.000 2.264 335 I HA -0.325 3.833 4.170 -0.019 0.000 0.248 335 I C 2.220 178.424 176.117 0.145 0.000 1.111 335 I CA 1.417 62.782 61.300 0.108 0.000 1.382 335 I CB -0.224 37.816 38.000 0.067 0.000 1.060 335 I HN 0.151 nan 8.210 nan 0.000 0.418 336 K N -0.723 119.772 120.400 0.159 0.000 2.425 336 K HA 0.158 4.466 4.320 -0.019 0.000 0.201 336 K C 0.263 177.023 176.600 0.267 0.000 1.128 336 K CA 0.127 56.521 56.287 0.178 0.000 1.000 336 K CB 0.906 33.465 32.500 0.098 0.000 0.961 336 K HN 0.108 nan 8.250 nan 0.000 0.555 337 K N 0.705 121.200 120.400 0.160 0.000 2.375 337 K HA 0.378 4.686 4.320 -0.019 0.000 0.249 337 K C -2.572 173.763 176.600 -0.442 0.000 0.942 337 K CA -1.668 54.575 56.287 -0.073 0.000 0.806 337 K CB 1.667 34.132 32.500 -0.058 0.000 1.227 337 K HN -0.006 nan 8.250 nan 0.000 0.430 338 P HA 0.019 nan 4.420 nan 0.000 0.236 338 P C -0.462 176.619 177.300 -0.365 0.000 1.177 338 P CA 0.529 63.056 63.100 -0.956 0.000 0.773 338 P CB 0.430 31.630 31.700 -0.835 0.000 0.878 339 R N 0.435 120.797 120.500 -0.229 0.000 2.744 339 R HA 0.539 4.868 4.340 -0.019 0.000 0.279 339 R C -2.641 173.613 176.300 -0.076 0.000 0.977 339 R CA -2.165 53.865 56.100 -0.118 0.000 0.906 339 R CB 1.540 31.785 30.300 -0.092 0.000 1.197 339 R HN -0.031 nan 8.270 nan 0.000 0.463 340 P HA 0.114 nan 4.420 nan 0.000 0.281 340 P C -0.453 176.835 177.300 -0.021 0.000 1.281 340 P CA -0.465 62.621 63.100 -0.024 0.000 0.811 340 P CB 0.901 32.594 31.700 -0.012 0.000 1.154 341 T N -1.385 113.161 114.554 -0.013 0.000 2.816 341 T HA 0.223 4.562 4.350 -0.019 0.000 0.282 341 T C 1.448 176.141 174.700 -0.013 0.000 0.993 341 T CA -0.614 61.478 62.100 -0.012 0.000 0.994 341 T CB 0.467 69.331 68.868 -0.008 0.000 1.025 341 T HN 0.190 nan 8.240 nan 0.000 0.529 342 R N 0.848 121.340 120.500 -0.014 0.000 2.115 342 R HA 0.071 4.400 4.340 -0.019 0.000 0.226 342 R C 2.681 178.972 176.300 -0.015 0.000 1.100 342 R CA 1.335 57.426 56.100 -0.015 0.000 0.980 342 R CB -1.760 28.530 30.300 -0.016 0.000 0.875 342 R HN 0.846 nan 8.270 nan 0.000 0.445 343 A N 1.550 124.361 122.820 -0.015 0.000 1.908 343 A HA -0.196 4.112 4.320 -0.019 0.000 0.218 343 A C 2.058 179.635 177.584 -0.012 0.000 1.181 343 A CA 1.546 53.574 52.037 -0.016 0.000 0.627 343 A CB -0.329 18.662 19.000 -0.015 0.000 0.818 343 A HN 0.367 nan 8.150 nan 0.000 0.445 344 E N -0.754 119.441 120.200 -0.008 0.000 2.047 344 E HA -0.081 4.258 4.350 -0.019 0.000 0.191 344 E C 2.206 178.804 176.600 -0.004 0.000 0.987 344 E CA 0.763 57.160 56.400 -0.004 0.000 0.799 344 E CB -0.430 29.269 29.700 -0.001 0.000 0.752 344 E HN 0.593 nan 8.360 nan 0.000 0.449 345 G N 0.752 109.548 108.800 -0.007 0.000 2.476 345 G HA2 -0.366 3.583 3.960 -0.019 0.000 0.218 345 G HA3 -0.366 3.583 3.960 -0.019 0.000 0.218 345 G C 1.652 176.548 174.900 -0.007 0.000 1.164 345 G CA 1.188 46.284 45.100 -0.007 0.000 0.768 345 G HN 0.326 nan 8.290 nan 0.000 0.560 346 S N 0.422 116.116 115.700 -0.010 0.000 2.356 346 S HA -0.186 4.273 4.470 -0.019 0.000 0.223 346 S C 2.091 176.686 174.600 -0.008 0.000 1.032 346 S CA 2.036 60.229 58.200 -0.011 0.000 1.005 346 S CB -0.524 62.666 63.200 -0.018 0.000 0.867 346 S HN 0.385 nan 8.310 nan 0.000 0.449 347 D N 0.348 120.743 120.400 -0.009 0.000 2.116 347 D HA -0.105 4.524 4.640 -0.019 0.000 0.193 347 D C 1.911 178.210 176.300 -0.003 0.000 0.998 347 D CA 1.615 55.611 54.000 -0.006 0.000 0.836 347 D CB -0.417 40.380 40.800 -0.005 0.000 0.951 347 D HN 0.315 nan 8.370 nan 0.000 0.449 348 V N 0.646 120.559 119.914 -0.002 0.000 2.295 348 V HA -0.225 3.884 4.120 -0.019 0.000 0.246 348 V C 2.564 178.659 176.094 0.001 0.000 1.049 348 V CA 1.870 64.170 62.300 -0.000 0.000 1.024 348 V CB -0.975 30.849 31.823 0.002 0.000 0.648 348 V HN 0.346 nan 8.190 nan 0.000 0.447 349 A N 0.085 122.906 122.820 0.002 0.000 1.902 349 A HA -0.215 4.094 4.320 -0.019 0.000 0.217 349 A C 2.108 179.700 177.584 0.014 0.000 1.181 349 A CA 1.932 53.973 52.037 0.007 0.000 0.623 349 A CB -0.613 18.390 19.000 0.006 0.000 0.818 349 A HN 0.587 nan 8.150 nan 0.000 0.443 350 N N 0.206 118.913 118.700 0.011 0.000 2.216 350 N HA -0.068 4.661 4.740 -0.019 0.000 0.183 350 N C 1.963 177.480 175.510 0.012 0.000 1.017 350 N CA 1.257 54.316 53.050 0.016 0.000 0.861 350 N CB -0.399 38.093 38.487 0.009 0.000 0.986 350 N HN 0.456 nan 8.380 nan 0.000 0.428 351 A N 1.053 123.875 122.820 0.004 0.000 1.883 351 A HA -0.125 4.183 4.320 -0.019 0.000 0.217 351 A C 2.527 180.109 177.584 -0.003 0.000 1.186 351 A CA 1.522 53.556 52.037 -0.005 0.000 0.624 351 A CB -0.873 18.119 19.000 -0.012 0.000 0.822 351 A HN 0.100 nan 8.150 nan 0.000 0.444 352 V N 0.068 119.984 119.914 0.003 0.000 2.295 352 V HA -0.265 3.843 4.120 -0.019 0.000 0.246 352 V C 2.551 178.655 176.094 0.017 0.000 1.049 352 V CA 2.007 64.313 62.300 0.009 0.000 1.024 352 V CB -0.825 31.007 31.823 0.014 0.000 0.648 352 V HN 0.570 nan 8.190 nan 0.000 0.447 353 L N -0.175 121.064 121.223 0.027 0.000 2.131 353 L HA -0.174 4.155 4.340 -0.019 0.000 0.210 353 L C 2.281 179.165 176.870 0.024 0.000 1.092 353 L CA 1.278 56.142 54.840 0.041 0.000 0.759 353 L CB -0.707 41.394 42.059 0.070 0.000 0.903 353 L HN 0.348 nan 8.230 nan 0.000 0.435 354 D N 0.071 120.478 120.400 0.011 0.000 2.178 354 D HA -0.080 4.548 4.640 -0.019 0.000 0.202 354 D C 1.684 177.978 176.300 -0.010 0.000 0.974 354 D CA 1.515 55.513 54.000 -0.003 0.000 0.841 354 D CB 0.126 40.921 40.800 -0.009 0.000 0.953 354 D HN 0.431 nan 8.370 nan 0.000 0.478 355 G N -0.689 108.107 108.800 -0.005 0.000 2.173 355 G HA2 -0.051 3.898 3.960 -0.019 0.000 0.142 355 G HA3 -0.051 3.898 3.960 -0.019 0.000 0.142 355 G C 0.328 175.220 174.900 -0.013 0.000 1.019 355 G CA 0.067 45.165 45.100 -0.004 0.000 0.699 355 G HN 0.534 nan 8.290 nan 0.000 0.495 356 A N 0.519 123.326 122.820 -0.021 0.000 2.488 356 A HA 0.515 4.824 4.320 -0.019 0.000 0.249 356 A C 1.216 178.779 177.584 -0.036 0.000 1.083 356 A CA 0.822 52.837 52.037 -0.037 0.000 0.768 356 A CB 0.253 19.228 19.000 -0.042 0.000 1.017 356 A HN 0.264 nan 8.150 nan 0.000 0.496 357 D N 0.742 121.106 120.400 -0.060 0.000 2.149 357 D HA -0.028 4.600 4.640 -0.019 0.000 0.201 357 D C 0.101 176.366 176.300 -0.059 0.000 0.972 357 D CA 1.284 55.246 54.000 -0.063 0.000 0.835 357 D CB 0.121 40.842 40.800 -0.132 0.000 0.966 357 D HN 0.531 nan 8.370 nan 0.000 0.476 358 C N 0.576 119.832 119.300 -0.074 0.000 2.797 358 C HA 0.603 5.051 4.460 -0.019 0.000 0.306 358 C C -0.170 174.784 174.990 -0.060 0.000 1.207 358 C CA -1.058 57.922 59.018 -0.063 0.000 1.507 358 C CB 1.935 29.629 27.740 -0.077 0.000 2.028 358 C HN 0.178 nan 8.230 nan 0.000 0.475 359 I N 0.181 120.727 120.570 -0.040 0.000 2.846 359 I HA 0.835 4.994 4.170 -0.019 0.000 0.307 359 I C -0.887 175.217 176.117 -0.021 0.000 1.053 359 I CA -0.875 60.406 61.300 -0.032 0.000 1.050 359 I CB 1.857 39.847 38.000 -0.017 0.000 1.239 359 I HN 0.695 nan 8.210 nan 0.000 0.439 360 M N 4.345 123.935 119.600 -0.017 0.000 2.518 360 M HA 0.633 5.101 4.480 -0.019 0.000 0.300 360 M C -2.040 174.269 176.300 0.016 0.000 1.175 360 M CA -0.644 54.657 55.300 0.001 0.000 0.890 360 M CB 2.673 35.264 32.600 -0.015 0.000 1.710 360 M HN 0.628 nan 8.290 nan 0.000 0.453 361 L N 1.863 123.107 121.223 0.034 0.000 2.362 361 L HA 0.592 4.921 4.340 -0.019 0.000 0.271 361 L C -0.218 176.687 176.870 0.057 0.000 1.002 361 L CA -0.319 54.546 54.840 0.042 0.000 0.818 361 L CB 2.150 44.235 42.059 0.044 0.000 1.298 361 L HN 0.785 nan 8.230 nan 0.000 0.420 362 S N 0.823 116.557 115.700 0.056 0.000 3.152 362 S HA 0.181 4.640 4.470 -0.019 0.000 0.173 362 S C 1.526 176.167 174.600 0.068 0.000 0.751 362 S CA 0.403 58.645 58.200 0.069 0.000 0.933 362 S CB -0.142 63.096 63.200 0.064 0.000 0.877 362 S HN 0.869 nan 8.310 nan 0.000 0.766 363 G N 1.234 110.071 108.800 0.061 0.000 2.432 363 G HA2 -0.165 3.783 3.960 -0.019 0.000 0.219 363 G HA3 -0.165 3.783 3.960 -0.019 0.000 0.219 363 G C 1.000 175.932 174.900 0.054 0.000 1.135 363 G CA 1.053 46.187 45.100 0.056 0.000 0.767 363 G HN 0.527 nan 8.290 nan 0.000 0.550 364 E N 0.164 120.398 120.200 0.056 0.000 2.147 364 E HA -0.148 4.191 4.350 -0.019 0.000 0.199 364 E C 2.713 179.351 176.600 0.063 0.000 1.005 364 E CA 1.964 58.402 56.400 0.063 0.000 0.810 364 E CB -0.233 29.503 29.700 0.060 0.000 0.736 364 E HN 0.631 nan 8.360 nan 0.000 0.460 365 T N -3.248 111.341 114.554 0.058 0.000 3.000 365 T HA 0.390 4.729 4.350 -0.019 0.000 0.248 365 T C 1.938 176.670 174.700 0.053 0.000 1.034 365 T CA 0.217 62.349 62.100 0.054 0.000 1.060 365 T CB 0.150 69.050 68.868 0.053 0.000 0.983 365 T HN 0.143 nan 8.240 nan 0.000 0.482 366 A N 3.120 125.976 122.820 0.061 0.000 1.897 366 A HA 0.119 4.427 4.320 -0.019 0.000 0.215 366 A C 2.161 179.776 177.584 0.051 0.000 1.181 366 A CA 1.478 53.557 52.037 0.069 0.000 0.620 366 A CB -0.284 18.767 19.000 0.085 0.000 0.821 366 A HN 0.727 nan 8.150 nan 0.000 0.443 367 K N -2.100 118.321 120.400 0.036 0.000 2.558 367 K HA 0.295 4.603 4.320 -0.019 0.000 0.215 367 K C 0.848 177.451 176.600 0.005 0.000 1.298 367 K CA 0.299 56.597 56.287 0.017 0.000 1.008 367 K CB -0.023 32.482 32.500 0.008 0.000 1.073 367 K HN 0.233 nan 8.250 nan 0.000 0.606 368 G N 0.964 109.773 108.800 0.015 0.000 2.653 368 G HA2 0.047 3.996 3.960 -0.019 0.000 0.265 368 G HA3 0.047 3.996 3.960 -0.019 0.000 0.265 368 G C -0.248 174.622 174.900 -0.051 0.000 1.237 368 G CA -0.283 44.823 45.100 0.011 0.000 0.946 368 G HN 0.068 nan 8.290 nan 0.000 0.522 369 D N -1.250 119.083 120.400 -0.113 0.000 2.347 369 D HA 0.023 4.651 4.640 -0.019 0.000 0.213 369 D C -0.066 175.834 176.300 -0.667 0.000 0.985 369 D CA 1.041 54.799 54.000 -0.404 0.000 0.879 369 D CB 0.191 40.649 40.800 -0.569 0.000 0.919 369 D HN 0.368 nan 8.370 nan 0.000 0.526 370 Y N -0.461 119.848 120.300 0.016 0.000 2.517 370 Y HA 0.214 4.752 4.550 -0.019 0.000 0.330 370 Y C -1.657 174.254 175.900 0.018 0.000 0.917 370 Y CA -1.724 56.386 58.100 0.016 0.000 1.131 370 Y CB 1.135 39.604 38.460 0.016 0.000 1.175 370 Y HN -0.094 nan 8.280 nan 0.000 0.620 371 P HA -0.201 nan 4.420 nan 0.000 0.215 371 P C 1.484 178.828 177.300 0.074 0.000 1.157 371 P CA 1.584 64.726 63.100 0.071 0.000 0.868 371 P CB 0.588 32.311 31.700 0.038 0.000 0.788 372 L N -0.667 120.599 121.223 0.072 0.000 2.046 372 L HA -0.161 4.167 4.340 -0.019 0.000 0.208 372 L C 2.583 179.495 176.870 0.070 0.000 1.077 372 L CA 1.685 56.561 54.840 0.060 0.000 0.747 372 L CB -1.143 40.949 42.059 0.055 0.000 0.896 372 L HN -0.050 nan 8.230 nan 0.000 0.432 373 E N 0.407 120.670 120.200 0.104 0.000 2.150 373 E HA -0.150 4.188 4.350 -0.019 0.000 0.193 373 E C 2.250 178.890 176.600 0.066 0.000 0.985 373 E CA 1.249 57.699 56.400 0.083 0.000 0.814 373 E CB -0.261 29.490 29.700 0.085 0.000 0.752 373 E HN 0.443 nan 8.360 nan 0.000 0.466 374 A N 0.337 123.206 122.820 0.082 0.000 1.898 374 A HA -0.122 4.187 4.320 -0.019 0.000 0.216 374 A C 2.421 180.037 177.584 0.054 0.000 1.181 374 A CA 1.247 53.323 52.037 0.064 0.000 0.620 374 A CB -0.605 18.439 19.000 0.073 0.000 0.819 374 A HN 0.148 nan 8.150 nan 0.000 0.442 375 V N 0.043 119.988 119.914 0.051 0.000 2.343 375 V HA -0.264 3.845 4.120 -0.019 0.000 0.247 375 V C 2.609 178.739 176.094 0.059 0.000 1.051 375 V CA 2.254 64.579 62.300 0.042 0.000 1.036 375 V CB -0.873 30.962 31.823 0.020 0.000 0.654 375 V HN 0.515 nan 8.190 nan 0.000 0.451 376 R N -0.767 119.767 120.500 0.057 0.000 2.096 376 R HA -0.159 4.170 4.340 -0.019 0.000 0.235 376 R C 2.249 178.619 176.300 0.117 0.000 1.127 376 R CA 1.774 57.924 56.100 0.083 0.000 0.968 376 R CB -0.445 29.889 30.300 0.058 0.000 0.861 376 R HN 0.393 nan 8.270 nan 0.000 0.440 377 M N 1.043 120.687 119.600 0.073 0.000 2.132 377 M HA -0.157 4.312 4.480 -0.019 0.000 0.263 377 M C 1.898 178.231 176.300 0.054 0.000 1.065 377 M CA 1.754 57.086 55.300 0.053 0.000 1.122 377 M CB -0.142 32.475 32.600 0.029 0.000 1.365 377 M HN 0.042 nan 8.290 nan 0.000 0.411 378 Q N -1.425 118.412 119.800 0.061 0.000 2.096 378 Q HA -0.262 4.067 4.340 -0.019 0.000 0.204 378 Q C 2.149 178.194 176.000 0.076 0.000 0.982 378 Q CA 2.048 57.883 55.803 0.054 0.000 0.850 378 Q CB -0.538 28.228 28.738 0.047 0.000 0.901 378 Q HN 0.738 nan 8.270 nan 0.000 0.422 379 H N 0.670 119.746 119.070 0.010 0.000 2.319 379 H HA -0.106 4.475 4.556 0.042 0.000 0.299 379 H C 1.879 177.221 175.328 0.024 0.000 1.092 379 H CA 1.683 57.741 56.048 0.017 0.000 1.302 379 H CB -0.205 29.568 29.762 0.019 0.000 1.373 379 H HN 0.108 nan 8.280 nan 0.000 0.497 380 L N -0.374 120.830 121.223 -0.032 0.000 2.027 380 L HA -0.132 4.197 4.340 -0.019 0.000 0.206 380 L C 2.579 179.400 176.870 -0.081 0.000 1.074 380 L CA 1.384 56.171 54.840 -0.088 0.000 0.745 380 L CB -0.366 41.700 42.059 0.012 0.000 0.898 380 L HN 0.341 nan 8.230 nan 0.000 0.433 381 I N -0.109 120.439 120.570 -0.036 0.000 2.179 381 I HA -0.263 3.896 4.170 -0.019 0.000 0.242 381 I C 2.828 178.926 176.117 -0.032 0.000 1.088 381 I CA 1.140 62.425 61.300 -0.025 0.000 1.357 381 I CB -0.522 37.474 38.000 -0.007 0.000 1.051 381 I HN 0.188 nan 8.210 nan 0.000 0.409 382 A N 0.775 123.571 122.820 -0.040 0.000 1.902 382 A HA -0.252 4.056 4.320 -0.019 0.000 0.217 382 A C 2.451 180.012 177.584 -0.038 0.000 1.181 382 A CA 1.831 53.851 52.037 -0.029 0.000 0.623 382 A CB -0.661 18.328 19.000 -0.018 0.000 0.818 382 A HN 0.340 nan 8.150 nan 0.000 0.443 383 R N -0.515 119.925 120.500 -0.099 0.000 2.081 383 R HA -0.127 4.201 4.340 -0.019 0.000 0.235 383 R C 2.016 178.297 176.300 -0.033 0.000 1.131 383 R CA 1.490 57.537 56.100 -0.088 0.000 0.960 383 R CB -0.169 30.013 30.300 -0.196 0.000 0.856 383 R HN 0.521 nan 8.270 nan 0.000 0.436 384 E N 0.210 120.389 120.200 -0.035 0.000 2.077 384 E HA -0.179 4.160 4.350 -0.019 0.000 0.193 384 E C 1.886 178.496 176.600 0.017 0.000 0.989 384 E CA 1.342 57.738 56.400 -0.006 0.000 0.800 384 E CB -0.226 29.466 29.700 -0.013 0.000 0.746 384 E HN 0.450 nan 8.360 nan 0.000 0.452 385 A N 1.349 124.178 122.820 0.015 0.000 1.930 385 A HA -0.200 4.109 4.320 -0.019 0.000 0.217 385 A C 2.021 179.640 177.584 0.059 0.000 1.175 385 A CA 1.470 53.528 52.037 0.034 0.000 0.627 385 A CB -0.426 18.588 19.000 0.024 0.000 0.815 385 A HN 0.193 nan 8.150 nan 0.000 0.443 386 E N -0.225 120.011 120.200 0.060 0.000 2.110 386 E HA -0.104 4.234 4.350 -0.019 0.000 0.193 386 E C 2.223 178.928 176.600 0.175 0.000 0.988 386 E CA 1.019 57.480 56.400 0.101 0.000 0.804 386 E CB -0.260 29.494 29.700 0.091 0.000 0.745 386 E HN 0.630 nan 8.360 nan 0.000 0.458 387 A N 1.044 123.948 122.820 0.141 0.000 1.969 387 A HA 0.000 4.309 4.320 -0.019 0.000 0.218 387 A C 2.261 179.964 177.584 0.198 0.000 1.169 387 A CA 1.349 53.487 52.037 0.169 0.000 0.635 387 A CB -0.345 18.714 19.000 0.098 0.000 0.810 387 A HN 0.272 nan 8.150 nan 0.000 0.445 388 A N -0.559 122.348 122.820 0.146 0.000 2.206 388 A HA 0.300 4.608 4.320 -0.019 0.000 0.211 388 A C 0.898 178.652 177.584 0.284 0.000 1.158 388 A CA -0.148 51.983 52.037 0.157 0.000 0.761 388 A CB -0.504 18.537 19.000 0.069 0.000 0.801 388 A HN 0.474 nan 8.150 nan 0.000 0.473 389 I N -0.322 120.348 120.570 0.166 0.000 2.752 389 I HA -0.111 4.048 4.170 -0.019 0.000 0.287 389 I C 0.368 176.505 176.117 0.034 0.000 1.188 389 I CA 0.062 61.367 61.300 0.008 0.000 1.427 389 I CB 0.344 38.132 38.000 -0.353 0.000 1.365 389 I HN 0.336 nan 8.210 nan 0.000 0.585 390 Y N 6.504 126.682 120.300 -0.204 0.000 2.636 390 Y HA 0.144 4.678 4.550 -0.026 0.000 0.334 390 Y C 1.122 176.905 175.900 -0.195 0.000 1.286 390 Y CA -0.616 57.228 58.100 -0.426 0.000 1.688 390 Y CB -0.684 37.510 38.460 -0.444 0.000 1.662 390 Y HN 0.496 nan 8.280 nan 0.000 0.465 391 H N 1.427 120.431 119.070 -0.111 0.000 2.422 391 H HA -0.192 4.347 4.556 -0.028 0.000 0.298 391 H C 1.948 177.058 175.328 -0.362 0.000 1.098 391 H CA 1.937 57.891 56.048 -0.156 0.000 1.315 391 H CB 0.114 29.802 29.762 -0.123 0.000 1.382 391 H HN 0.568 nan 8.280 nan 0.000 0.523 392 L N 0.693 121.637 121.223 -0.466 0.000 1.990 392 L HA -0.254 4.075 4.340 -0.019 0.000 0.213 392 L C 2.406 178.997 176.870 -0.464 0.000 1.072 392 L CA 1.941 56.470 54.840 -0.519 0.000 0.755 392 L CB -0.614 41.082 42.059 -0.606 0.000 0.889 392 L HN 0.313 nan 8.230 nan 0.000 0.432 393 Q N -1.477 117.892 119.800 -0.719 0.000 2.083 393 Q HA -0.192 4.137 4.340 -0.019 0.000 0.198 393 Q C 2.238 178.152 176.000 -0.144 0.000 0.969 393 Q CA 1.475 57.077 55.803 -0.335 0.000 0.838 393 Q CB -0.214 28.405 28.738 -0.199 0.000 0.900 393 Q HN 0.471 nan 8.270 nan 0.000 0.436 394 L N 0.371 121.527 121.223 -0.111 0.000 1.990 394 L HA -0.198 4.130 4.340 -0.019 0.000 0.213 394 L C 2.028 178.975 176.870 0.129 0.000 1.072 394 L CA 1.996 56.846 54.840 0.017 0.000 0.755 394 L CB -0.929 41.146 42.059 0.027 0.000 0.889 394 L HN 0.412 nan 8.230 nan 0.000 0.432 395 F N -0.018 119.922 119.950 -0.016 0.000 2.134 395 F HA -0.259 4.257 4.527 -0.017 0.000 0.299 395 F C 2.717 178.538 175.800 0.035 0.000 1.097 395 F CA 1.545 59.587 58.000 0.071 0.000 1.264 395 F CB -0.215 38.810 39.000 0.041 0.000 1.001 395 F HN 0.218 nan 8.300 nan 0.000 0.479 396 E N 0.466 120.585 120.200 -0.134 0.000 2.085 396 E HA -0.275 4.064 4.350 -0.019 0.000 0.194 396 E C 1.925 178.442 176.600 -0.138 0.000 0.994 396 E CA 2.003 58.281 56.400 -0.204 0.000 0.801 396 E CB -0.472 29.144 29.700 -0.139 0.000 0.743 396 E HN 0.743 nan 8.360 nan 0.000 0.453 397 E N -0.585 119.575 120.200 -0.067 0.000 2.112 397 E HA 0.023 4.362 4.350 -0.019 0.000 0.190 397 E C 2.412 179.006 176.600 -0.010 0.000 0.979 397 E CA 0.968 57.346 56.400 -0.037 0.000 0.814 397 E CB -0.110 29.576 29.700 -0.023 0.000 0.762 397 E HN 0.389 nan 8.360 nan 0.000 0.460 398 L N 0.457 121.699 121.223 0.031 0.000 2.056 398 L HA -0.165 4.164 4.340 -0.019 0.000 0.207 398 L C 2.532 179.471 176.870 0.115 0.000 1.078 398 L CA 1.148 56.043 54.840 0.091 0.000 0.749 398 L CB -0.259 41.920 42.059 0.202 0.000 0.901 398 L HN 0.024 nan 8.230 nan 0.000 0.433 399 R N -0.207 120.301 120.500 0.012 0.000 2.081 399 R HA -0.175 4.153 4.340 -0.019 0.000 0.235 399 R C 2.756 179.039 176.300 -0.028 0.000 1.131 399 R CA 1.813 57.883 56.100 -0.049 0.000 0.960 399 R CB -0.514 29.581 30.300 -0.342 0.000 0.856 399 R HN 0.340 nan 8.270 nan 0.000 0.436 400 R N 0.604 121.074 120.500 -0.050 0.000 2.075 400 R HA 0.052 4.380 4.340 -0.019 0.000 0.232 400 R C 2.326 178.622 176.300 -0.006 0.000 1.126 400 R CA 1.729 57.809 56.100 -0.034 0.000 0.963 400 R CB -1.773 28.501 30.300 -0.043 0.000 0.858 400 R HN 0.322 nan 8.270 nan 0.000 0.435 401 L N -0.211 121.015 121.223 0.005 0.000 2.554 401 L HA 0.764 5.092 4.340 -0.019 0.000 0.226 401 L C 1.724 178.608 176.870 0.023 0.000 1.137 401 L CA 0.812 55.658 54.840 0.010 0.000 0.863 401 L CB -1.525 40.538 42.059 0.006 0.000 0.985 401 L HN 0.781 nan 8.230 nan 0.000 0.451 402 A N 0.616 123.463 122.820 0.045 0.000 2.409 402 A HA 0.586 4.894 4.320 -0.019 0.000 0.262 402 A C -1.784 175.831 177.584 0.051 0.000 1.113 402 A CA -1.141 50.936 52.037 0.066 0.000 0.790 402 A CB -0.728 18.361 19.000 0.148 0.000 1.046 402 A HN 0.419 nan 8.150 nan 0.000 0.496 403 P HA 0.253 nan 4.420 nan 0.000 0.261 403 P C -0.062 177.265 177.300 0.046 0.000 1.183 403 P CA 0.469 63.591 63.100 0.036 0.000 0.761 403 P CB 0.133 31.852 31.700 0.032 0.000 0.785 404 I N 0.807 121.398 120.570 0.034 0.000 2.325 404 I HA 0.708 4.867 4.170 -0.019 0.000 0.291 404 I C 0.766 176.902 176.117 0.031 0.000 1.019 404 I CA 0.149 61.470 61.300 0.034 0.000 1.302 404 I CB -0.065 37.947 38.000 0.020 0.000 1.401 404 I HN 0.606 nan 8.210 nan 0.000 0.485 405 T N 2.487 117.064 114.554 0.037 0.000 2.906 405 T HA 0.757 5.096 4.350 -0.019 0.000 0.295 405 T C 1.045 175.765 174.700 0.032 0.000 1.075 405 T CA 0.087 62.208 62.100 0.035 0.000 1.005 405 T CB 0.828 69.721 68.868 0.043 0.000 1.136 405 T HN 1.688 nan 8.240 nan 0.000 0.498 406 S N 0.499 116.217 115.700 0.029 0.000 2.607 406 S HA 0.195 4.653 4.470 -0.019 0.000 0.224 406 S C 0.846 175.468 174.600 0.036 0.000 0.969 406 S CA 0.149 58.365 58.200 0.028 0.000 0.927 406 S CB -0.252 62.962 63.200 0.023 0.000 0.772 406 S HN 0.744 nan 8.310 nan 0.000 0.533 407 D N 2.356 122.780 120.400 0.042 0.000 2.389 407 D HA 0.072 4.701 4.640 -0.019 0.000 0.263 407 D C -1.309 175.025 176.300 0.057 0.000 1.255 407 D CA -1.597 52.432 54.000 0.049 0.000 0.914 407 D CB 1.375 42.206 40.800 0.051 0.000 1.116 407 D HN 0.146 nan 8.370 nan 0.000 0.502 408 P HA -0.124 nan 4.420 nan 0.000 0.221 408 P C 1.289 178.641 177.300 0.086 0.000 1.150 408 P CA 1.016 64.161 63.100 0.076 0.000 0.800 408 P CB -0.024 31.735 31.700 0.098 0.000 0.787 409 T N -2.103 112.502 114.554 0.085 0.000 2.777 409 T HA -0.159 4.180 4.350 -0.019 0.000 0.266 409 T C 1.914 176.663 174.700 0.082 0.000 1.040 409 T CA 1.344 63.491 62.100 0.079 0.000 1.141 409 T CB -0.819 68.079 68.868 0.050 0.000 0.868 409 T HN 0.018 nan 8.240 nan 0.000 0.444 410 E N 2.045 122.298 120.200 0.088 0.000 2.051 410 E HA 0.077 4.415 4.350 -0.019 0.000 0.192 410 E C 2.435 179.086 176.600 0.085 0.000 0.991 410 E CA 1.396 57.870 56.400 0.123 0.000 0.799 410 E CB -0.937 28.840 29.700 0.128 0.000 0.748 410 E HN 0.590 nan 8.360 nan 0.000 0.449 411 A N -0.362 122.491 122.820 0.055 0.000 1.917 411 A HA -0.237 4.072 4.320 -0.019 0.000 0.219 411 A C 2.425 180.020 177.584 0.018 0.000 1.182 411 A CA 2.371 54.422 52.037 0.023 0.000 0.633 411 A CB -1.171 17.845 19.000 0.027 0.000 0.819 411 A HN 0.395 nan 8.150 nan 0.000 0.448 412 T N 0.140 114.720 114.554 0.043 0.000 2.777 412 T HA 0.053 4.391 4.350 -0.019 0.000 0.266 412 T C 2.218 176.938 174.700 0.033 0.000 1.040 412 T CA 1.432 63.558 62.100 0.043 0.000 1.141 412 T CB -0.435 68.474 68.868 0.068 0.000 0.868 412 T HN 0.612 nan 8.240 nan 0.000 0.444 413 A N 0.911 123.761 122.820 0.049 0.000 1.877 413 A HA -0.032 4.277 4.320 -0.019 0.000 0.216 413 A C 2.573 180.153 177.584 -0.007 0.000 1.186 413 A CA 1.433 53.510 52.037 0.066 0.000 0.620 413 A CB -1.178 17.919 19.000 0.162 0.000 0.822 413 A HN 0.327 nan 8.150 nan 0.000 0.443 414 V N 0.067 119.903 119.914 -0.131 0.000 2.427 414 V HA -0.097 4.012 4.120 -0.019 0.000 0.248 414 V C 2.461 178.522 176.094 -0.055 0.000 1.051 414 V CA 2.332 64.459 62.300 -0.289 0.000 1.048 414 V CB -0.875 30.654 31.823 -0.491 0.000 0.666 414 V HN 0.572 nan 8.190 nan 0.000 0.456 415 G N -0.762 108.021 108.800 -0.028 0.000 2.418 415 G HA2 -0.226 3.722 3.960 -0.019 0.000 0.217 415 G HA3 -0.226 3.722 3.960 -0.019 0.000 0.217 415 G C 1.768 176.667 174.900 -0.002 0.000 1.158 415 G CA 1.005 46.109 45.100 0.006 0.000 0.771 415 G HN 0.708 nan 8.290 nan 0.000 0.545 416 A N 0.088 122.897 122.820 -0.019 0.000 1.902 416 A HA 0.070 4.379 4.320 -0.019 0.000 0.217 416 A C 2.609 180.132 177.584 -0.101 0.000 1.181 416 A CA 1.888 53.899 52.037 -0.043 0.000 0.623 416 A CB -0.605 18.378 19.000 -0.028 0.000 0.818 416 A HN 0.263 nan 8.150 nan 0.000 0.443 417 V N -0.080 119.765 119.914 -0.115 0.000 2.358 417 V HA -0.216 3.893 4.120 -0.019 0.000 0.246 417 V C 2.578 178.485 176.094 -0.312 0.000 1.047 417 V CA 2.332 64.459 62.300 -0.289 0.000 1.035 417 V CB -0.710 30.966 31.823 -0.245 0.000 0.658 417 V HN 0.714 nan 8.190 nan 0.000 0.452 418 E N 1.077 121.270 120.200 -0.012 0.000 2.058 418 E HA -0.225 4.113 4.350 -0.019 0.000 0.194 418 E C 2.136 178.773 176.600 0.061 0.000 0.997 418 E CA 1.905 58.403 56.400 0.164 0.000 0.801 418 E CB -0.570 29.279 29.700 0.249 0.000 0.746 418 E HN 0.495 nan 8.360 nan 0.000 0.450 419 A N 0.290 123.109 122.820 -0.002 0.000 1.908 419 A HA -0.235 4.074 4.320 -0.019 0.000 0.218 419 A C 2.442 179.985 177.584 -0.068 0.000 1.181 419 A CA 2.689 54.712 52.037 -0.023 0.000 0.627 419 A CB -1.206 17.774 19.000 -0.032 0.000 0.818 419 A HN 0.466 nan 8.150 nan 0.000 0.445 420 S N -1.082 114.519 115.700 -0.166 0.000 2.382 420 S HA -0.142 4.317 4.470 -0.019 0.000 0.228 420 S C 1.727 176.182 174.600 -0.242 0.000 1.027 420 S CA 1.524 59.577 58.200 -0.244 0.000 0.991 420 S CB -0.719 62.260 63.200 -0.369 0.000 0.823 420 S HN 0.341 nan 8.310 nan 0.000 0.469 421 F N 2.262 122.119 119.950 -0.155 0.000 2.113 421 F HA 0.207 4.718 4.527 -0.027 0.000 0.297 421 F C 2.554 178.307 175.800 -0.078 0.000 1.103 421 F CA 1.121 59.034 58.000 -0.145 0.000 1.248 421 F CB -0.816 38.078 39.000 -0.177 0.000 0.999 421 F HN 0.195 nan 8.300 nan 0.000 0.475 422 K N 0.808 121.287 120.400 0.132 0.000 2.074 422 K HA -0.199 4.110 4.320 -0.019 0.000 0.209 422 K C 1.812 178.436 176.600 0.040 0.000 1.048 422 K CA 1.973 58.306 56.287 0.077 0.000 0.926 422 K CB -0.696 31.837 32.500 0.056 0.000 0.713 422 K HN 0.435 nan 8.250 nan 0.000 0.444 423 C N -1.944 117.363 119.300 0.012 0.000 2.884 423 C HA 0.428 4.877 4.460 -0.019 0.000 0.287 423 C C 0.730 175.712 174.990 -0.013 0.000 1.310 423 C CA -0.834 58.181 59.018 -0.005 0.000 1.725 423 C CB -1.931 25.795 27.740 -0.024 0.000 2.060 423 C HN 0.520 nan 8.230 nan 0.000 0.618 424 C N 3.743 123.041 119.300 -0.003 0.000 3.563 424 C HA -0.103 4.345 4.460 -0.019 0.000 0.284 424 C C 1.132 176.096 174.990 -0.044 0.000 1.356 424 C CA 0.868 59.878 59.018 -0.013 0.000 2.166 424 C CB -3.035 24.712 27.740 0.013 0.000 1.399 424 C HN 1.102 nan 8.230 nan 0.000 0.583 425 S N 1.069 116.719 115.700 -0.083 0.000 2.573 425 S HA 0.427 4.885 4.470 -0.019 0.000 0.277 425 S C 1.417 175.978 174.600 -0.065 0.000 1.346 425 S CA 0.429 58.574 58.200 -0.091 0.000 1.034 425 S CB 1.600 64.726 63.200 -0.123 0.000 0.879 425 S HN 1.369 nan 8.310 nan 0.000 0.528 426 G N 1.018 109.794 108.800 -0.040 0.000 2.572 426 G HA2 0.470 4.419 3.960 -0.019 0.000 0.216 426 G HA3 0.470 4.419 3.960 -0.019 0.000 0.216 426 G C 0.357 175.351 174.900 0.158 0.000 1.133 426 G CA 0.335 45.495 45.100 0.100 0.000 0.791 426 G HN 1.438 nan 8.290 nan 0.000 0.538 427 A N -1.037 121.798 122.820 0.025 0.000 2.586 427 A HA 0.643 4.952 4.320 -0.019 0.000 0.291 427 A C -1.738 175.822 177.584 -0.040 0.000 1.062 427 A CA -0.708 51.359 52.037 0.049 0.000 0.666 427 A CB 0.544 19.713 19.000 0.282 0.000 1.281 427 A HN 0.124 nan 8.150 nan 0.000 0.421 428 I N 1.533 122.090 120.570 -0.022 0.000 2.359 428 I HA 0.340 4.498 4.170 -0.019 0.000 0.284 428 I C -0.728 175.401 176.117 0.020 0.000 1.018 428 I CA -0.215 61.067 61.300 -0.029 0.000 1.173 428 I CB 1.209 39.181 38.000 -0.047 0.000 1.326 428 I HN 0.462 nan 8.210 nan 0.000 0.462 429 I N 7.111 127.689 120.570 0.014 0.000 2.371 429 I HA 0.252 4.411 4.170 -0.019 0.000 0.290 429 I C -0.411 175.725 176.117 0.031 0.000 1.028 429 I CA -0.381 60.943 61.300 0.041 0.000 1.345 429 I CB 1.055 39.072 38.000 0.029 0.000 1.407 429 I HN 0.207 nan 8.210 nan 0.000 0.501 430 V N 7.423 127.364 119.914 0.046 0.000 2.483 430 V HA 0.348 4.457 4.120 -0.019 0.000 0.297 430 V C 0.019 176.136 176.094 0.039 0.000 1.027 430 V CA -0.714 61.607 62.300 0.034 0.000 0.855 430 V CB 1.681 33.518 31.823 0.024 0.000 0.995 430 V HN 0.456 nan 8.190 nan 0.000 0.424 431 L N 3.801 125.045 121.223 0.034 0.000 2.331 431 L HA 0.628 4.957 4.340 -0.019 0.000 0.278 431 L C 0.293 177.178 176.870 0.025 0.000 1.106 431 L CA 0.409 55.271 54.840 0.037 0.000 0.824 431 L CB 1.163 43.240 42.059 0.030 0.000 1.142 431 L HN 0.735 nan 8.230 nan 0.000 0.443 432 T N 1.840 116.405 114.554 0.018 0.000 3.041 432 T HA 0.273 4.611 4.350 -0.019 0.000 0.321 432 T C 0.382 175.078 174.700 -0.007 0.000 1.184 432 T CA -0.615 61.476 62.100 -0.016 0.000 1.050 432 T CB 1.682 70.507 68.868 -0.072 0.000 1.159 432 T HN 0.683 nan 8.240 nan 0.000 0.469 433 K N 1.412 121.805 120.400 -0.012 0.000 2.099 433 K HA 0.060 4.369 4.320 -0.019 0.000 0.203 433 K C 2.122 178.710 176.600 -0.019 0.000 1.047 433 K CA 1.168 57.453 56.287 -0.003 0.000 0.963 433 K CB 0.032 32.535 32.500 0.005 0.000 0.759 433 K HN 0.606 nan 8.250 nan 0.000 0.451 434 S N -0.911 114.758 115.700 -0.051 0.000 2.517 434 S HA 0.179 4.638 4.470 -0.019 0.000 0.214 434 S C 1.495 176.026 174.600 -0.115 0.000 0.991 434 S CA 0.485 58.651 58.200 -0.057 0.000 0.906 434 S CB 0.682 63.843 63.200 -0.066 0.000 0.789 434 S HN 0.467 nan 8.310 nan 0.000 0.513 435 G N 1.121 109.796 108.800 -0.208 0.000 2.268 435 G HA2 -0.347 3.601 3.960 -0.019 0.000 0.240 435 G HA3 -0.347 3.601 3.960 -0.019 0.000 0.240 435 G C 1.175 175.454 174.900 -1.034 0.000 1.010 435 G CA 0.341 45.161 45.100 -0.466 0.000 0.618 435 G HN 0.445 nan 8.290 nan 0.000 0.516 436 R N 0.803 120.866 120.500 -0.728 0.000 2.103 436 R HA -0.043 4.286 4.340 -0.019 0.000 0.242 436 R C 3.073 179.154 176.300 -0.364 0.000 1.142 436 R CA 2.403 58.161 56.100 -0.569 0.000 0.960 436 R CB -1.406 28.761 30.300 -0.221 0.000 0.858 436 R HN 0.677 nan 8.270 nan 0.000 0.439 437 S N 0.213 115.769 115.700 -0.240 0.000 2.370 437 S HA -0.135 4.323 4.470 -0.019 0.000 0.226 437 S C 2.254 176.793 174.600 -0.101 0.000 1.033 437 S CA 1.195 59.327 58.200 -0.113 0.000 1.011 437 S CB -0.508 62.656 63.200 -0.060 0.000 0.852 437 S HN 0.674 nan 8.310 nan 0.000 0.457 438 A N 1.279 124.000 122.820 -0.166 0.000 1.930 438 A HA -0.115 4.194 4.320 -0.019 0.000 0.217 438 A C 1.655 179.204 177.584 -0.059 0.000 1.175 438 A CA 1.332 53.319 52.037 -0.083 0.000 0.627 438 A CB -0.916 18.051 19.000 -0.055 0.000 0.815 438 A HN 0.707 nan 8.150 nan 0.000 0.443 439 H N -0.770 118.123 119.070 -0.295 0.000 2.387 439 H HA -0.153 4.392 4.556 -0.018 0.000 0.299 439 H C 2.238 177.480 175.328 -0.144 0.000 1.099 439 H CA 1.339 57.117 56.048 -0.449 0.000 1.315 439 H CB -0.014 29.370 29.762 -0.630 0.000 1.380 439 H HN 0.588 nan 8.280 nan 0.000 0.513 440 Q N 0.385 120.209 119.800 0.040 0.000 2.167 440 Q HA -0.093 4.235 4.340 -0.019 0.000 0.202 440 Q C 2.488 178.598 176.000 0.184 0.000 0.970 440 Q CA 1.117 56.979 55.803 0.098 0.000 0.855 440 Q CB 0.251 29.046 28.738 0.095 0.000 0.911 440 Q HN 0.297 nan 8.270 nan 0.000 0.438 441 V N 0.514 120.515 119.914 0.144 0.000 2.323 441 V HA -0.212 3.896 4.120 -0.019 0.000 0.244 441 V C 2.226 178.425 176.094 0.176 0.000 1.041 441 V CA 1.660 64.066 62.300 0.176 0.000 1.025 441 V CB -0.885 30.990 31.823 0.086 0.000 0.656 441 V HN 0.370 nan 8.190 nan 0.000 0.451 442 A N 0.520 123.414 122.820 0.124 0.000 1.940 442 A HA -0.297 4.012 4.320 -0.019 0.000 0.219 442 A C 2.384 180.041 177.584 0.123 0.000 1.176 442 A CA 2.202 54.320 52.037 0.136 0.000 0.631 442 A CB -0.680 18.425 19.000 0.175 0.000 0.814 442 A HN 0.525 nan 8.150 nan 0.000 0.446 443 R N -1.882 118.655 120.500 0.062 0.000 2.170 443 R HA -0.201 4.127 4.340 -0.019 0.000 0.242 443 R C 0.959 177.157 176.300 -0.170 0.000 1.145 443 R CA 1.925 57.970 56.100 -0.092 0.000 0.984 443 R CB -0.355 29.801 30.300 -0.240 0.000 0.869 443 R HN 0.577 nan 8.270 nan 0.000 0.455 444 Y N 0.460 120.866 120.300 0.176 0.000 2.468 444 Y HA 0.274 4.812 4.550 -0.020 0.000 0.268 444 Y C 0.103 176.157 175.900 0.258 0.000 1.177 444 Y CA -0.250 58.012 58.100 0.271 0.000 1.265 444 Y CB 0.475 39.135 38.460 0.334 0.000 1.103 444 Y HN -0.060 nan 8.280 nan 0.000 0.522 445 R N -0.278 120.381 120.500 0.265 0.000 3.205 445 R HA -0.154 4.175 4.340 -0.019 0.000 0.249 445 R C -2.884 173.565 176.300 0.248 0.000 0.937 445 R CA 0.233 56.478 56.100 0.241 0.000 0.641 445 R CB -2.133 28.316 30.300 0.248 0.000 1.114 445 R HN 0.286 nan 8.270 nan 0.000 0.451 446 P HA 0.009 nan 4.420 nan 0.000 0.270 446 P C 0.719 177.934 177.300 -0.142 0.000 1.223 446 P CA -0.152 62.754 63.100 -0.324 0.000 0.785 446 P CB 0.569 32.031 31.700 -0.398 0.000 0.923 447 R N 1.881 122.157 120.500 -0.375 0.000 2.090 447 R HA 0.042 4.370 4.340 -0.019 0.000 0.228 447 R C 0.754 176.954 176.300 -0.165 0.000 1.110 447 R CA 0.566 56.514 56.100 -0.253 0.000 0.973 447 R CB -0.482 29.581 30.300 -0.394 0.000 0.869 447 R HN 0.610 nan 8.270 nan 0.000 0.440 448 A N 3.172 125.842 122.820 -0.249 0.000 2.520 448 A HA 0.217 4.526 4.320 -0.019 0.000 0.245 448 A C -2.170 175.350 177.584 -0.108 0.000 1.072 448 A CA -1.204 50.730 52.037 -0.172 0.000 0.761 448 A CB -0.030 18.852 19.000 -0.197 0.000 1.004 448 A HN 0.278 nan 8.150 nan 0.000 0.499 449 P HA 0.168 nan 4.420 nan 0.000 0.268 449 P C -0.757 176.558 177.300 0.025 0.000 1.205 449 P CA 0.298 63.360 63.100 -0.063 0.000 0.771 449 P CB 0.506 31.926 31.700 -0.467 0.000 0.858 450 I N 3.997 124.655 120.570 0.146 0.000 2.291 450 I HA 0.260 4.418 4.170 -0.019 0.000 0.290 450 I C 0.742 176.984 176.117 0.209 0.000 1.050 450 I CA -0.553 60.828 61.300 0.134 0.000 1.245 450 I CB 0.314 38.381 38.000 0.111 0.000 1.405 450 I HN 0.126 nan 8.210 nan 0.000 0.478 451 I N 6.469 127.143 120.570 0.174 0.000 2.308 451 I HA 0.278 4.437 4.170 -0.019 0.000 0.293 451 I C 0.644 176.847 176.117 0.144 0.000 1.078 451 I CA -0.099 61.319 61.300 0.197 0.000 1.292 451 I CB 0.696 38.804 38.000 0.179 0.000 1.423 451 I HN 0.601 nan 8.210 nan 0.000 0.493 452 A N 7.407 130.315 122.820 0.146 0.000 2.294 452 A HA 0.548 4.857 4.320 -0.019 0.000 0.316 452 A C -0.207 177.447 177.584 0.117 0.000 1.359 452 A CA -0.429 51.668 52.037 0.100 0.000 0.956 452 A CB 0.285 19.328 19.000 0.072 0.000 1.155 452 A HN 0.473 nan 8.150 nan 0.000 0.544 453 V N 2.899 122.885 119.914 0.119 0.000 2.406 453 V HA 0.586 4.695 4.120 -0.019 0.000 0.272 453 V C 0.623 176.788 176.094 0.118 0.000 1.043 453 V CA 0.032 62.431 62.300 0.166 0.000 0.915 453 V CB 0.985 32.929 31.823 0.201 0.000 0.988 453 V HN 0.912 nan 8.190 nan 0.000 0.466 454 T N 4.275 118.903 114.554 0.124 0.000 2.900 454 T HA 0.422 4.760 4.350 -0.019 0.000 0.303 454 T C 0.585 175.319 174.700 0.057 0.000 1.142 454 T CA -0.657 61.488 62.100 0.074 0.000 1.007 454 T CB 1.752 70.656 68.868 0.059 0.000 1.156 454 T HN 0.649 nan 8.240 nan 0.000 0.490 455 R N 1.408 121.924 120.500 0.027 0.000 2.312 455 R HA 0.189 4.518 4.340 -0.019 0.000 0.205 455 R C 0.355 176.663 176.300 0.014 0.000 0.904 455 R CA -0.185 55.917 56.100 0.003 0.000 1.052 455 R CB 0.168 30.461 30.300 -0.012 0.000 1.014 455 R HN 0.351 nan 8.270 nan 0.000 0.503 456 N N 1.815 120.532 118.700 0.029 0.000 2.420 456 N HA 0.074 4.803 4.740 -0.019 0.000 0.249 456 N C -2.030 173.510 175.510 0.049 0.000 1.033 456 N CA -2.081 50.987 53.050 0.031 0.000 0.944 456 N CB 1.650 40.153 38.487 0.027 0.000 1.113 456 N HN -0.151 nan 8.380 nan 0.000 0.502 457 P HA -0.132 nan 4.420 nan 0.000 0.218 457 P C 1.151 178.500 177.300 0.081 0.000 1.149 457 P CA 1.088 64.234 63.100 0.076 0.000 0.817 457 P CB 0.454 32.191 31.700 0.063 0.000 0.785 458 Q N -0.694 119.143 119.800 0.061 0.000 2.079 458 Q HA -0.108 4.221 4.340 -0.019 0.000 0.200 458 Q C 1.849 177.893 176.000 0.073 0.000 0.974 458 Q CA 1.856 57.697 55.803 0.062 0.000 0.840 458 Q CB -0.580 28.185 28.738 0.046 0.000 0.898 458 Q HN 0.121 nan 8.270 nan 0.000 0.430 459 T N 0.772 115.366 114.554 0.066 0.000 2.665 459 T HA -0.229 4.110 4.350 -0.019 0.000 0.268 459 T C 1.750 176.495 174.700 0.075 0.000 1.035 459 T CA 1.455 63.599 62.100 0.073 0.000 1.151 459 T CB -0.418 68.478 68.868 0.045 0.000 0.862 459 T HN 0.471 nan 8.240 nan 0.000 0.438 460 A N 1.507 124.368 122.820 0.068 0.000 1.933 460 A HA -0.106 4.203 4.320 -0.019 0.000 0.218 460 A C 2.401 179.986 177.584 0.002 0.000 1.175 460 A CA 1.407 53.473 52.037 0.049 0.000 0.628 460 A CB -0.431 18.633 19.000 0.107 0.000 0.814 460 A HN 0.439 nan 8.150 nan 0.000 0.444 461 R N -0.794 119.750 120.500 0.073 0.000 2.062 461 R HA -0.078 4.251 4.340 -0.019 0.000 0.229 461 R C 2.417 178.793 176.300 0.127 0.000 1.128 461 R CA 1.510 57.683 56.100 0.122 0.000 0.960 461 R CB -0.341 30.039 30.300 0.134 0.000 0.855 461 R HN 0.644 nan 8.270 nan 0.000 0.432 462 Q N 0.177 120.047 119.800 0.116 0.000 2.224 462 Q HA -0.040 4.288 4.340 -0.019 0.000 0.203 462 Q C 2.025 178.138 176.000 0.188 0.000 0.970 462 Q CA 1.176 57.066 55.803 0.146 0.000 0.865 462 Q CB -0.012 28.815 28.738 0.149 0.000 0.922 462 Q HN 0.345 nan 8.270 nan 0.000 0.445 463 A N 0.538 123.448 122.820 0.151 0.000 2.070 463 A HA -0.202 4.107 4.320 -0.019 0.000 0.220 463 A C 1.426 179.103 177.584 0.156 0.000 1.159 463 A CA 1.058 53.211 52.037 0.193 0.000 0.656 463 A CB -0.547 18.508 19.000 0.092 0.000 0.800 463 A HN 0.365 nan 8.150 nan 0.000 0.453 464 H N -0.242 118.899 119.070 0.119 0.000 2.489 464 H HA -0.032 4.511 4.556 -0.022 0.000 0.293 464 H C 1.764 177.101 175.328 0.015 0.000 1.066 464 H CA 1.220 57.290 56.048 0.036 0.000 1.305 464 H CB -0.221 29.545 29.762 0.006 0.000 1.386 464 H HN 0.471 nan 8.280 nan 0.000 0.551 465 L N -0.133 121.163 121.223 0.122 0.000 2.349 465 L HA -0.162 4.166 4.340 -0.019 0.000 0.220 465 L C 0.116 176.800 176.870 -0.310 0.000 1.130 465 L CA 0.829 55.597 54.840 -0.121 0.000 0.791 465 L CB -0.230 41.666 42.059 -0.272 0.000 0.918 465 L HN 0.143 nan 8.230 nan 0.000 0.444 466 Y N -0.708 119.567 120.300 -0.042 0.000 2.331 466 Y HA 0.369 4.906 4.550 -0.022 0.000 0.338 466 Y C 0.594 176.486 175.900 -0.014 0.000 0.992 466 Y CA -1.313 56.759 58.100 -0.046 0.000 1.121 466 Y CB 0.838 39.265 38.460 -0.054 0.000 1.184 466 Y HN -0.106 nan 8.280 nan 0.000 0.469 467 R N 1.876 122.435 120.500 0.099 0.000 2.494 467 R HA 0.250 4.579 4.340 -0.019 0.000 0.291 467 R C 1.122 177.489 176.300 0.111 0.000 0.953 467 R CA 1.445 57.592 56.100 0.078 0.000 1.098 467 R CB -0.548 29.793 30.300 0.067 0.000 0.911 467 R HN 0.989 nan 8.270 nan 0.000 0.407 468 G N 3.769 112.618 108.800 0.082 0.000 2.217 468 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.246 468 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.246 468 G C 0.205 175.203 174.900 0.162 0.000 0.990 468 G CA 0.083 45.257 45.100 0.123 0.000 0.627 468 G HN 0.565 nan 8.290 nan 0.000 0.522 469 I N 1.240 121.873 120.570 0.104 0.000 2.352 469 I HA 0.419 4.578 4.170 -0.019 0.000 0.290 469 I C -0.259 175.855 176.117 -0.005 0.000 1.036 469 I CA -0.423 60.949 61.300 0.120 0.000 1.336 469 I CB 0.532 38.604 38.000 0.120 0.000 1.407 469 I HN -0.028 nan 8.210 nan 0.000 0.497 470 F N 8.252 128.250 119.950 0.080 0.000 2.293 470 F HA 0.338 4.845 4.527 -0.034 0.000 0.370 470 F C -1.945 173.887 175.800 0.054 0.000 1.090 470 F CA -2.442 55.618 58.000 0.101 0.000 1.133 470 F CB 0.804 39.912 39.000 0.180 0.000 1.360 470 F HN 0.258 nan 8.300 nan 0.000 0.489 471 P HA 0.224 nan 4.420 nan 0.000 0.280 471 P C -0.941 176.440 177.300 0.136 0.000 1.244 471 P CA -0.113 63.013 63.100 0.043 0.000 0.784 471 P CB 1.798 33.415 31.700 -0.138 0.000 0.913 472 V N 1.753 121.779 119.914 0.187 0.000 2.656 472 V HA 0.553 4.662 4.120 -0.019 0.000 0.307 472 V C -0.817 175.499 176.094 0.370 0.000 1.051 472 V CA -1.227 61.238 62.300 0.274 0.000 0.893 472 V CB 1.951 33.875 31.823 0.168 0.000 0.999 472 V HN 0.300 nan 8.190 nan 0.000 0.426 473 L N 5.688 127.165 121.223 0.423 0.000 2.277 473 L HA 0.628 4.957 4.340 -0.019 0.000 0.284 473 L C -0.074 176.869 176.870 0.123 0.000 1.028 473 L CA -0.167 54.828 54.840 0.259 0.000 0.835 473 L CB 0.593 42.794 42.059 0.237 0.000 1.215 473 L HN 1.090 nan 8.230 nan 0.000 0.425 474 C N 5.756 125.022 119.300 -0.057 0.000 2.482 474 C HA 0.300 4.748 4.460 -0.019 0.000 0.378 474 C C 1.383 176.177 174.990 -0.327 0.000 1.284 474 C CA -0.407 58.293 59.018 -0.529 0.000 1.826 474 C CB -0.504 26.986 27.740 -0.416 0.000 2.473 474 C HN 0.959 nan 8.230 nan 0.000 0.562 475 K N 2.969 123.148 120.400 -0.369 0.000 2.353 475 K HA 0.100 4.409 4.320 -0.019 0.000 0.195 475 K C 0.186 176.672 176.600 -0.191 0.000 1.031 475 K CA -0.175 55.981 56.287 -0.218 0.000 1.079 475 K CB 0.144 32.535 32.500 -0.182 0.000 0.857 475 K HN 0.743 nan 8.250 nan 0.000 0.535 476 D N 3.562 123.815 120.400 -0.244 0.000 2.506 476 D HA 0.019 4.647 4.640 -0.019 0.000 0.234 476 D C -2.293 173.940 176.300 -0.112 0.000 1.143 476 D CA -0.586 53.315 54.000 -0.166 0.000 0.871 476 D CB 0.632 41.325 40.800 -0.178 0.000 1.190 476 D HN -0.028 nan 8.370 nan 0.000 0.459 477 P HA -0.012 nan 4.420 nan 0.000 0.269 477 P C -0.363 176.913 177.300 -0.041 0.000 1.215 477 P CA -0.417 62.653 63.100 -0.051 0.000 0.780 477 P CB 0.512 32.189 31.700 -0.037 0.000 0.898 478 V N 3.595 123.495 119.914 -0.023 0.000 2.458 478 V HA -0.050 4.058 4.120 -0.019 0.000 0.287 478 V C 0.936 177.032 176.094 0.003 0.000 1.009 478 V CA 0.211 62.510 62.300 -0.002 0.000 1.091 478 V CB -0.706 31.128 31.823 0.019 0.000 0.960 478 V HN 0.466 nan 8.190 nan 0.000 0.476 479 Q N 3.666 123.466 119.800 0.001 0.000 2.340 479 Q HA 0.188 4.516 4.340 -0.019 0.000 0.249 479 Q C 1.226 177.244 176.000 0.031 0.000 0.957 479 Q CA -0.182 55.624 55.803 0.005 0.000 0.882 479 Q CB 1.097 29.829 28.738 -0.010 0.000 1.235 479 Q HN 0.729 nan 8.270 nan 0.000 0.439 480 E N 1.004 121.220 120.200 0.027 0.000 2.058 480 E HA -0.136 4.203 4.350 -0.019 0.000 0.194 480 E C 0.044 176.684 176.600 0.065 0.000 0.997 480 E CA 1.147 57.571 56.400 0.039 0.000 0.801 480 E CB 0.092 29.807 29.700 0.026 0.000 0.746 480 E HN 0.609 nan 8.360 nan 0.000 0.450 481 A N 0.511 123.368 122.820 0.060 0.000 2.302 481 A HA 0.083 4.391 4.320 -0.019 0.000 0.295 481 A C 0.176 177.834 177.584 0.123 0.000 1.235 481 A CA -0.349 51.740 52.037 0.087 0.000 0.876 481 A CB 0.002 19.034 19.000 0.052 0.000 1.133 481 A HN 0.442 nan 8.150 nan 0.000 0.533 482 W N 3.601 124.892 121.300 -0.014 0.000 2.358 482 W HA -0.178 4.471 4.660 -0.019 0.000 0.303 482 W C 1.921 178.434 176.519 -0.009 0.000 1.208 482 W CA 2.475 59.810 57.345 -0.017 0.000 1.274 482 W CB -0.047 29.396 29.460 -0.028 0.000 1.138 482 W HN 0.713 nan 8.180 nan 0.000 0.515 483 A N 0.328 123.121 122.820 -0.045 0.000 1.908 483 A HA -0.267 4.041 4.320 -0.019 0.000 0.218 483 A C 1.820 179.276 177.584 -0.214 0.000 1.181 483 A CA 2.089 53.991 52.037 -0.224 0.000 0.627 483 A CB -0.884 18.098 19.000 -0.030 0.000 0.818 483 A HN 0.514 nan 8.150 nan 0.000 0.445 484 E N -0.823 119.311 120.200 -0.110 0.000 2.106 484 E HA -0.199 4.139 4.350 -0.019 0.000 0.192 484 E C 1.702 178.229 176.600 -0.123 0.000 0.984 484 E CA 1.125 57.472 56.400 -0.088 0.000 0.806 484 E CB -0.176 29.502 29.700 -0.038 0.000 0.750 484 E HN 0.692 nan 8.360 nan 0.000 0.458 485 D N 0.064 120.372 120.400 -0.154 0.000 2.117 485 D HA -0.131 4.498 4.640 -0.019 0.000 0.198 485 D C 1.900 178.053 176.300 -0.244 0.000 0.982 485 D CA 0.725 54.627 54.000 -0.163 0.000 0.828 485 D CB 0.162 40.894 40.800 -0.113 0.000 0.967 485 D HN -0.077 nan 8.370 nan 0.000 0.464 486 V N 0.711 120.356 119.914 -0.449 0.000 2.255 486 V HA -0.251 3.857 4.120 -0.019 0.000 0.247 486 V C 2.455 178.416 176.094 -0.221 0.000 1.051 486 V CA 2.615 64.661 62.300 -0.424 0.000 1.018 486 V CB -1.279 30.137 31.823 -0.677 0.000 0.641 486 V HN 0.496 nan 8.190 nan 0.000 0.445 487 D N -0.563 119.723 120.400 -0.190 0.000 2.178 487 D HA -0.171 4.458 4.640 -0.019 0.000 0.201 487 D C 2.137 178.404 176.300 -0.054 0.000 0.980 487 D CA 1.565 55.503 54.000 -0.102 0.000 0.842 487 D CB -0.289 40.461 40.800 -0.084 0.000 0.948 487 D HN 0.440 nan 8.370 nan 0.000 0.472 488 L N -0.815 120.371 121.223 -0.062 0.000 2.027 488 L HA -0.134 4.194 4.340 -0.019 0.000 0.206 488 L C 2.829 179.716 176.870 0.028 0.000 1.074 488 L CA 1.354 56.181 54.840 -0.022 0.000 0.745 488 L CB -0.132 41.899 42.059 -0.046 0.000 0.898 488 L HN 0.166 nan 8.230 nan 0.000 0.433 489 R N -0.853 119.651 120.500 0.007 0.000 2.075 489 R HA -0.122 4.207 4.340 -0.019 0.000 0.232 489 R C 2.146 178.527 176.300 0.134 0.000 1.126 489 R CA 1.403 57.554 56.100 0.086 0.000 0.963 489 R CB -0.561 29.759 30.300 0.033 0.000 0.858 489 R HN 0.282 nan 8.270 nan 0.000 0.435 490 V N 1.971 121.914 119.914 0.049 0.000 2.287 490 V HA -0.330 3.778 4.120 -0.019 0.000 0.248 490 V C 2.212 178.345 176.094 0.065 0.000 1.053 490 V CA 2.029 64.353 62.300 0.040 0.000 1.027 490 V CB -0.711 31.106 31.823 -0.010 0.000 0.646 490 V HN 0.493 nan 8.190 nan 0.000 0.447 491 N N -0.669 118.071 118.700 0.066 0.000 2.166 491 N HA -0.223 4.506 4.740 -0.019 0.000 0.186 491 N C 1.988 177.578 175.510 0.134 0.000 1.019 491 N CA 1.635 54.732 53.050 0.078 0.000 0.856 491 N CB -0.136 38.387 38.487 0.060 0.000 0.993 491 N HN 0.476 nan 8.380 nan 0.000 0.426 492 F N 1.955 121.912 119.950 0.012 0.000 2.095 492 F HA -0.092 4.425 4.527 -0.016 0.000 0.298 492 F C 2.354 178.179 175.800 0.041 0.000 1.104 492 F CA 1.480 59.492 58.000 0.020 0.000 1.232 492 F CB -0.768 38.241 39.000 0.015 0.000 0.987 492 F HN 0.063 nan 8.300 nan 0.000 0.475 493 A N 0.649 123.452 122.820 -0.028 0.000 1.908 493 A HA -0.211 4.098 4.320 -0.019 0.000 0.218 493 A C 2.236 179.831 177.584 0.018 0.000 1.181 493 A CA 1.994 53.986 52.037 -0.075 0.000 0.627 493 A CB -0.758 18.277 19.000 0.059 0.000 0.818 493 A HN 0.418 nan 8.150 nan 0.000 0.445 494 M N 0.277 119.933 119.600 0.092 0.000 2.082 494 M HA -0.155 4.314 4.480 -0.019 0.000 0.258 494 M C 1.684 178.059 176.300 0.125 0.000 1.069 494 M CA 1.470 56.891 55.300 0.202 0.000 1.102 494 M CB -1.709 30.952 32.600 0.102 0.000 1.336 494 M HN 0.424 nan 8.290 nan 0.000 0.404 495 N N 0.106 118.797 118.700 -0.014 0.000 2.188 495 N HA -0.076 4.653 4.740 -0.019 0.000 0.184 495 N C 1.913 177.293 175.510 -0.217 0.000 1.018 495 N CA 1.007 54.010 53.050 -0.078 0.000 0.858 495 N CB -0.482 37.986 38.487 -0.032 0.000 0.989 495 N HN 0.181 nan 8.380 nan 0.000 0.426 496 V N 0.789 120.495 119.914 -0.347 0.000 2.295 496 V HA -0.134 3.975 4.120 -0.019 0.000 0.246 496 V C 2.423 178.170 176.094 -0.578 0.000 1.049 496 V CA 2.052 64.085 62.300 -0.445 0.000 1.024 496 V CB -1.197 30.320 31.823 -0.511 0.000 0.648 496 V HN 0.334 nan 8.190 nan 0.000 0.447 497 G N -0.422 108.003 108.800 -0.624 0.000 2.422 497 G HA2 -0.248 3.700 3.960 -0.019 0.000 0.218 497 G HA3 -0.248 3.700 3.960 -0.019 0.000 0.218 497 G C 1.675 175.832 174.900 -1.238 0.000 1.146 497 G CA 0.912 45.250 45.100 -1.271 0.000 0.769 497 G HN 0.467 nan 8.290 nan 0.000 0.547 498 K N 0.523 120.494 120.400 -0.714 0.000 2.026 498 K HA 0.093 4.402 4.320 -0.019 0.000 0.208 498 K C 2.914 179.304 176.600 -0.351 0.000 1.048 498 K CA 1.104 57.161 56.287 -0.382 0.000 0.929 498 K CB -0.243 32.191 32.500 -0.110 0.000 0.713 498 K HN 0.245 nan 8.250 nan 0.000 0.439 499 A N 1.302 123.918 122.820 -0.339 0.000 1.972 499 A HA -0.138 4.171 4.320 -0.019 0.000 0.219 499 A C 1.780 179.163 177.584 -0.334 0.000 1.169 499 A CA 1.245 53.121 52.037 -0.268 0.000 0.635 499 A CB -0.260 18.611 19.000 -0.215 0.000 0.810 499 A HN 0.199 nan 8.150 nan 0.000 0.446 500 R N -1.512 118.653 120.500 -0.558 0.000 2.317 500 R HA 0.217 4.546 4.340 -0.019 0.000 0.208 500 R C 1.097 177.079 176.300 -0.529 0.000 0.914 500 R CA 0.520 56.243 56.100 -0.628 0.000 1.060 500 R CB 0.030 29.713 30.300 -1.029 0.000 1.015 500 R HN 0.665 nan 8.270 nan 0.000 0.498 501 G N 1.059 109.583 108.800 -0.460 0.000 2.137 501 G HA2 -0.243 3.705 3.960 -0.019 0.000 0.237 501 G HA3 -0.243 3.705 3.960 -0.019 0.000 0.237 501 G C 0.400 175.258 174.900 -0.070 0.000 1.002 501 G CA -0.135 44.838 45.100 -0.213 0.000 0.702 501 G HN 0.233 nan 8.290 nan 0.000 0.515 502 F N -0.237 119.471 119.950 -0.404 0.000 2.259 502 F HA 0.370 4.893 4.527 -0.007 0.000 0.298 502 F C 1.369 177.063 175.800 -0.177 0.000 1.088 502 F CA 0.551 58.334 58.000 -0.361 0.000 1.358 502 F CB -0.615 38.066 39.000 -0.533 0.000 1.040 502 F HN 0.446 nan 8.300 nan 0.000 0.505 503 F N -1.208 118.793 119.950 0.084 0.000 2.741 503 F HA 0.560 5.075 4.527 -0.020 0.000 0.311 503 F C -0.895 174.898 175.800 -0.011 0.000 1.149 503 F CA -2.382 55.634 58.000 0.027 0.000 0.930 503 F CB 1.058 40.071 39.000 0.021 0.000 1.312 503 F HN -0.195 nan 8.300 nan 0.000 0.450 504 K N 0.490 121.069 120.400 0.298 0.000 2.433 504 K HA 0.597 4.906 4.320 -0.019 0.000 0.252 504 K C -1.118 175.566 176.600 0.141 0.000 1.015 504 K CA -1.340 55.047 56.287 0.168 0.000 0.860 504 K CB 2.077 34.624 32.500 0.077 0.000 1.359 504 K HN 0.710 nan 8.250 nan 0.000 0.452 505 K N 0.398 120.851 120.400 0.088 0.000 2.510 505 K HA -0.105 4.203 4.320 -0.019 0.000 0.272 505 K C 0.848 177.464 176.600 0.026 0.000 1.025 505 K CA 2.148 58.464 56.287 0.048 0.000 1.134 505 K CB -0.881 31.637 32.500 0.030 0.000 0.827 505 K HN 0.900 nan 8.250 nan 0.000 0.485 506 G N 2.807 111.608 108.800 0.002 0.000 2.184 506 G HA2 -0.262 3.686 3.960 -0.019 0.000 0.264 506 G HA3 -0.262 3.686 3.960 -0.019 0.000 0.264 506 G C -0.250 174.636 174.900 -0.023 0.000 0.975 506 G CA 0.288 45.380 45.100 -0.014 0.000 0.642 506 G HN 0.742 nan 8.290 nan 0.000 0.536 507 D N -0.217 120.169 120.400 -0.023 0.000 2.360 507 D HA 0.470 5.099 4.640 -0.019 0.000 0.242 507 D C 0.776 177.008 176.300 -0.113 0.000 1.184 507 D CA -0.016 53.958 54.000 -0.042 0.000 0.930 507 D CB 1.546 42.344 40.800 -0.002 0.000 1.161 507 D HN 0.160 nan 8.370 nan 0.000 0.447 508 V N 1.037 120.884 119.914 -0.111 0.000 2.472 508 V HA 0.484 4.593 4.120 -0.019 0.000 0.290 508 V C 0.335 176.313 176.094 -0.192 0.000 1.037 508 V CA -0.651 61.568 62.300 -0.135 0.000 0.908 508 V CB 1.513 33.285 31.823 -0.085 0.000 0.985 508 V HN 0.417 nan 8.190 nan 0.000 0.454 509 V N 2.641 122.417 119.914 -0.230 0.000 3.007 509 V HA 0.674 4.783 4.120 -0.019 0.000 0.311 509 V C -0.861 175.135 176.094 -0.163 0.000 1.120 509 V CA -0.900 61.248 62.300 -0.253 0.000 0.980 509 V CB 2.334 33.889 31.823 -0.446 0.000 1.033 509 V HN 0.553 nan 8.190 nan 0.000 0.429 510 I N 2.862 123.355 120.570 -0.129 0.000 2.385 510 I HA 0.600 4.759 4.170 -0.019 0.000 0.294 510 I C -0.135 175.942 176.117 -0.068 0.000 0.988 510 I CA -0.587 60.660 61.300 -0.089 0.000 1.265 510 I CB 1.471 39.420 38.000 -0.084 0.000 1.388 510 I HN 0.522 nan 8.210 nan 0.000 0.480 511 V N 7.232 127.116 119.914 -0.049 0.000 2.487 511 V HA 0.473 4.582 4.120 -0.019 0.000 0.298 511 V C -0.091 175.998 176.094 -0.008 0.000 1.028 511 V CA -0.619 61.663 62.300 -0.029 0.000 0.860 511 V CB 2.339 34.140 31.823 -0.036 0.000 0.991 511 V HN 0.447 nan 8.190 nan 0.000 0.427 512 L N 5.235 126.461 121.223 0.006 0.000 2.313 512 L HA 0.828 5.156 4.340 -0.019 0.000 0.283 512 L C 0.196 177.087 176.870 0.035 0.000 1.013 512 L CA -0.044 54.811 54.840 0.025 0.000 0.816 512 L CB 2.144 44.220 42.059 0.027 0.000 1.236 512 L HN 0.911 nan 8.230 nan 0.000 0.419 513 T N -0.496 114.093 114.554 0.058 0.000 2.812 513 T HA 0.776 5.115 4.350 -0.019 0.000 0.294 513 T C -0.205 174.583 174.700 0.147 0.000 1.159 513 T CA -0.648 61.496 62.100 0.074 0.000 1.008 513 T CB 1.897 70.783 68.868 0.029 0.000 1.289 513 T HN 0.558 nan 8.240 nan 0.000 0.514 514 G N -0.804 108.123 108.800 0.210 0.000 2.667 514 G HA2 0.529 4.478 3.960 -0.019 0.000 0.310 514 G HA3 0.529 4.478 3.960 -0.019 0.000 0.310 514 G C 0.374 175.511 174.900 0.395 0.000 1.259 514 G CA -0.761 44.508 45.100 0.282 0.000 1.019 514 G HN 0.967 nan 8.290 nan 0.000 0.496 515 W N -0.308 121.148 121.300 0.259 0.000 2.942 515 W HA 0.283 4.931 4.660 -0.020 0.000 0.263 515 W C 0.326 176.856 176.519 0.019 0.000 1.296 515 W CA -0.172 57.281 57.345 0.181 0.000 1.504 515 W CB -0.198 29.305 29.460 0.071 0.000 1.096 515 W HN 0.584 nan 8.180 nan 0.000 0.639 516 R N -0.004 120.019 120.500 -0.794 0.000 2.781 516 R HA 0.607 4.936 4.340 -0.019 0.000 0.269 516 R C -3.214 172.467 176.300 -1.031 0.000 1.025 516 R CA -1.855 53.487 56.100 -1.264 0.000 0.914 516 R CB 0.451 29.782 30.300 -1.615 0.000 1.236 516 R HN -0.397 nan 8.270 nan 0.000 0.465 517 P HA 0.341 nan 4.420 nan 0.000 0.272 517 P C -0.226 176.953 177.300 -0.202 0.000 1.230 517 P CA 0.696 63.469 63.100 -0.544 0.000 0.788 517 P CB 0.778 32.095 31.700 -0.639 0.000 0.949 518 G N 0.177 108.983 108.800 0.010 0.000 2.663 518 G HA2 -0.079 3.870 3.960 -0.019 0.000 0.686 518 G HA3 -0.079 3.870 3.960 -0.019 0.000 0.686 518 G C -0.547 174.420 174.900 0.111 0.000 1.288 518 G CA -0.797 44.347 45.100 0.074 0.000 0.836 518 G HN 0.498 nan 8.290 nan 0.000 0.584 519 S N 0.055 115.752 115.700 -0.004 0.000 2.564 519 S HA 0.549 5.008 4.470 -0.019 0.000 0.278 519 S C 1.402 175.769 174.600 -0.387 0.000 1.333 519 S CA 1.600 59.730 58.200 -0.117 0.000 1.048 519 S CB 1.041 64.180 63.200 -0.102 0.000 0.900 519 S HN 2.560 nan 8.310 nan 0.000 0.505 520 G N 1.751 110.317 108.800 -0.390 0.000 2.163 520 G HA2 -0.193 3.756 3.960 -0.019 0.000 0.213 520 G HA3 -0.193 3.756 3.960 -0.019 0.000 0.213 520 G C 0.114 174.615 174.900 -0.666 0.000 0.991 520 G CA -0.344 44.421 45.100 -0.559 0.000 0.653 520 G HN 0.618 nan 8.290 nan 0.000 0.518 521 F N 1.849 121.770 119.950 -0.047 0.000 2.668 521 F HA 0.353 4.869 4.527 -0.019 0.000 0.301 521 F C 1.316 177.156 175.800 0.067 0.000 1.106 521 F CA -0.181 57.785 58.000 -0.055 0.000 1.289 521 F CB 0.516 39.216 39.000 -0.500 0.000 1.006 521 F HN -0.012 nan 8.300 nan 0.000 0.535 522 T N 3.108 117.760 114.554 0.164 0.000 2.817 522 T HA 0.048 4.387 4.350 -0.019 0.000 0.295 522 T C 1.038 175.864 174.700 0.210 0.000 0.958 522 T CA 0.329 62.529 62.100 0.165 0.000 1.157 522 T CB 0.047 68.965 68.868 0.084 0.000 0.898 522 T HN 0.467 nan 8.240 nan 0.000 0.536 523 N N 0.919 119.766 118.700 0.245 0.000 2.073 523 N HA -0.002 4.727 4.740 -0.019 0.000 0.227 523 N C -0.879 174.730 175.510 0.166 0.000 1.367 523 N CA -0.470 52.715 53.050 0.226 0.000 0.775 523 N CB 0.824 39.511 38.487 0.334 0.000 1.234 523 N HN 0.384 nan 8.380 nan 0.000 0.512 524 T N 1.761 116.402 114.554 0.145 0.000 2.949 524 T HA 0.369 4.708 4.350 -0.019 0.000 0.300 524 T C -1.048 173.693 174.700 0.069 0.000 0.988 524 T CA -0.474 61.692 62.100 0.109 0.000 0.993 524 T CB 1.719 70.665 68.868 0.130 0.000 0.984 524 T HN 0.101 nan 8.240 nan 0.000 0.442 525 M N 4.088 123.715 119.600 0.046 0.000 2.167 525 M HA 0.512 4.980 4.480 -0.019 0.000 0.333 525 M C -1.098 175.208 176.300 0.010 0.000 1.030 525 M CA -0.446 54.867 55.300 0.022 0.000 0.963 525 M CB 1.060 33.669 32.600 0.015 0.000 1.589 525 M HN 0.563 nan 8.290 nan 0.000 0.431 526 R N 2.852 123.350 120.500 -0.003 0.000 2.637 526 R HA 0.691 5.020 4.340 -0.019 0.000 0.291 526 R C -1.142 175.138 176.300 -0.032 0.000 0.963 526 R CA -0.851 55.241 56.100 -0.014 0.000 0.901 526 R CB 2.463 32.755 30.300 -0.015 0.000 1.160 526 R HN 0.491 nan 8.270 nan 0.000 0.457 527 V N 4.099 123.993 119.914 -0.034 0.000 2.333 527 V HA 0.319 4.427 4.120 -0.019 0.000 0.274 527 V C -0.118 175.943 176.094 -0.056 0.000 1.028 527 V CA -0.627 61.643 62.300 -0.050 0.000 0.851 527 V CB 1.234 33.032 31.823 -0.041 0.000 1.000 527 V HN 0.554 nan 8.190 nan 0.000 0.456 528 V N 4.010 123.877 119.914 -0.078 0.000 2.735 528 V HA 0.763 4.871 4.120 -0.019 0.000 0.310 528 V C -2.822 173.209 176.094 -0.106 0.000 1.061 528 V CA -2.781 59.471 62.300 -0.081 0.000 0.913 528 V CB 2.109 33.885 31.823 -0.077 0.000 1.005 528 V HN 0.612 nan 8.190 nan 0.000 0.428 529 P HA 0.342 nan 4.420 nan 0.000 0.278 529 P C -0.370 176.865 177.300 -0.108 0.000 1.238 529 P CA -0.332 62.714 63.100 -0.091 0.000 0.794 529 P CB 1.060 32.727 31.700 -0.056 0.000 0.955 530 V N 5.115 124.951 119.914 -0.130 0.000 2.508 530 V HA 0.157 4.266 4.120 -0.019 0.000 0.281 530 V C -1.424 174.648 176.094 -0.037 0.000 1.041 530 V CA -0.987 61.242 62.300 -0.119 0.000 1.016 530 V CB 0.162 31.910 31.823 -0.124 0.000 0.984 530 V HN 0.653 nan 8.190 nan 0.000 0.478 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 531 P CB 0.000 31.699 31.700 -0.001 0.000 0.726