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 1kxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE QYAPQTQSGR TSIVHLFEWR WVDIALEcER YLGPKGFGGV QVSPPNENIV DATA SEQUENCE VTNPSRPWWE RYQPVSYKLc TRSGNENEFR DMVTRcNNVG VRIYVDAVIN DATA SEQUENCE HMCGSGAAAG TGTTcGSYCN PGSREFPAVP YSAWDFNDGK cKTASGGIES DATA SEQUENCE YNDPYQVRDc QLVGLLDLAL EKDYVRSMIA DYLNKLIDIG VAGFRIDASK DATA SEQUENCE HMWPGDIKAV LDKLHNLNTN WFPAGSRPFI FQEVIDLGGE AIKSSEYFGN DATA SEQUENCE GRVTEFKYGA KLGTVVRKWS GEKMSYLKNW GEGWGFMPSD RALVFVDNHD DATA SEQUENCE NQRGHGAGGS SILTFWDARL YKIAVGFMLA HPYGFTRVMS SYRWARNFVN DATA SEQUENCE GEDVNDWIGP PNNNGVIKEV TINADTTcGN DWVcEHRWRE IRNMVWFRNV DATA SEQUENCE VDGQPFANWW DNGSNQVAFG RGNRGFIVFN NDDWQLSSTL QTGLPGGTYc DATA SEQUENCE DVISGDKVGN ScTGIKVYVS SDGTAQFSIS NSAEDPFIAI HAESKL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.914 176.000 -0.144 0.000 1.003 1 Q CA 0.000 55.677 55.803 -0.211 0.000 1.022 1 Q CB 0.000 28.597 28.738 -0.235 0.000 1.108 2 Y N 0.410 120.800 120.300 0.150 0.000 2.503 2 Y HA 0.665 5.197 4.550 -0.030 0.000 0.278 2 Y C 0.720 176.703 175.900 0.138 0.000 1.111 2 Y CA 0.411 58.612 58.100 0.169 0.000 1.270 2 Y CB 0.166 38.664 38.460 0.062 0.000 1.063 2 Y HN 0.310 nan 8.280 nan 0.000 0.548 3 A N 2.829 125.740 122.820 0.152 0.000 2.409 3 A HA 0.215 4.517 4.320 -0.030 0.000 0.262 3 A C -1.305 176.051 177.584 -0.380 0.000 1.113 3 A CA -1.204 50.781 52.037 -0.088 0.000 0.790 3 A CB 0.113 19.093 19.000 -0.034 0.000 1.046 3 A HN 0.097 nan 8.150 nan 0.000 0.496 4 P HA -0.168 nan 4.420 nan 0.000 0.220 4 P C -0.102 176.903 177.300 -0.492 0.000 1.148 4 P CA 0.926 63.109 63.100 -1.528 0.000 0.803 4 P CB 0.120 30.740 31.700 -1.799 0.000 0.782 5 Q N -0.960 118.711 119.800 -0.214 0.000 2.489 5 Q HA -0.108 4.215 4.340 -0.030 0.000 0.259 5 Q C 0.241 176.331 176.000 0.151 0.000 0.934 5 Q CA 1.308 57.140 55.803 0.050 0.000 1.131 5 Q CB -3.262 25.531 28.738 0.093 0.000 1.472 5 Q HN 0.493 nan 8.270 nan 0.000 0.560 6 T N -2.565 112.016 114.554 0.046 0.000 2.813 6 T HA 0.314 4.646 4.350 -0.030 0.000 0.297 6 T C 0.569 175.295 174.700 0.043 0.000 1.036 6 T CA -0.532 61.622 62.100 0.090 0.000 1.044 6 T CB 1.665 70.586 68.868 0.088 0.000 0.993 6 T HN 0.287 nan 8.240 nan 0.000 0.535 7 Q N 0.843 120.651 119.800 0.014 0.000 2.361 7 Q HA 0.083 4.405 4.340 -0.030 0.000 0.276 7 Q C 0.243 176.230 176.000 -0.021 0.000 1.022 7 Q CA -0.262 55.531 55.803 -0.017 0.000 0.898 7 Q CB 0.390 29.107 28.738 -0.034 0.000 1.246 7 Q HN 0.797 nan 8.270 nan 0.000 0.410 8 S N 2.265 117.949 115.700 -0.026 0.000 2.626 8 S HA 0.205 4.657 4.470 -0.030 0.000 0.303 8 S C 0.919 175.481 174.600 -0.063 0.000 1.256 8 S CA 1.146 59.324 58.200 -0.036 0.000 1.069 8 S CB -0.464 62.717 63.200 -0.031 0.000 0.807 8 S HN 1.055 nan 8.310 nan 0.000 0.500 9 G N 4.489 113.244 108.800 -0.075 0.000 2.176 9 G HA2 -0.222 3.720 3.960 -0.030 0.000 0.253 9 G HA3 -0.222 3.720 3.960 -0.030 0.000 0.253 9 G C -0.003 174.801 174.900 -0.159 0.000 0.979 9 G CA 0.133 45.158 45.100 -0.124 0.000 0.641 9 G HN 0.775 nan 8.290 nan 0.000 0.530 10 R N 0.215 120.654 120.500 -0.101 0.000 2.393 10 R HA 0.600 4.922 4.340 -0.030 0.000 0.310 10 R C 1.076 177.355 176.300 -0.036 0.000 0.968 10 R CA 0.220 56.260 56.100 -0.100 0.000 0.867 10 R CB 1.161 31.435 30.300 -0.043 0.000 1.124 10 R HN 0.302 nan 8.270 nan 0.000 0.450 11 T N -2.769 111.723 114.554 -0.103 0.000 3.111 11 T HA 0.267 4.599 4.350 -0.030 0.000 0.284 11 T C 0.242 174.678 174.700 -0.441 0.000 0.983 11 T CA -0.282 61.746 62.100 -0.120 0.000 0.900 11 T CB 0.465 69.238 68.868 -0.157 0.000 1.132 11 T HN 0.286 nan 8.240 nan 0.000 0.531 12 S N 1.285 116.780 115.700 -0.342 0.000 2.627 12 S HA 0.816 5.268 4.470 -0.030 0.000 0.283 12 S C -0.797 173.738 174.600 -0.107 0.000 1.127 12 S CA -1.059 56.863 58.200 -0.464 0.000 0.863 12 S CB 1.789 64.789 63.200 -0.334 0.000 1.121 12 S HN 0.593 nan 8.310 nan 0.000 0.479 13 I N -0.770 119.759 120.570 -0.068 0.000 2.846 13 I HA 0.923 5.075 4.170 -0.030 0.000 0.307 13 I C -0.941 175.257 176.117 0.134 0.000 1.053 13 I CA -1.292 60.086 61.300 0.129 0.000 1.050 13 I CB 1.862 39.933 38.000 0.119 0.000 1.239 13 I HN 0.451 nan 8.210 nan 0.000 0.439 14 V N 0.429 120.446 119.914 0.173 0.000 2.540 14 V HA 0.469 4.571 4.120 -0.030 0.000 0.302 14 V C -0.674 175.471 176.094 0.085 0.000 1.035 14 V CA -0.526 61.840 62.300 0.110 0.000 0.873 14 V CB 1.222 33.044 31.823 -0.002 0.000 0.992 14 V HN 0.901 nan 8.190 nan 0.000 0.428 15 H N 5.358 124.420 119.070 -0.014 0.000 2.846 15 H HA 0.482 5.020 4.556 -0.029 0.000 0.278 15 H C -0.445 174.838 175.328 -0.075 0.000 1.117 15 H CA -1.070 54.989 56.048 0.018 0.000 1.406 15 H CB 0.768 30.569 29.762 0.066 0.000 1.445 15 H HN 0.771 nan 8.280 nan 0.000 0.469 16 L N 7.735 128.873 121.223 -0.142 0.000 2.389 16 L HA 0.132 4.454 4.340 -0.030 0.000 0.265 16 L C 0.229 176.984 176.870 -0.191 0.000 1.167 16 L CA -0.473 53.986 54.840 -0.635 0.000 1.045 16 L CB -0.560 40.797 42.059 -1.169 0.000 1.351 16 L HN 0.542 nan 8.230 nan 0.000 0.419 17 F N 4.413 124.152 119.950 -0.352 0.000 2.571 17 F HA -0.041 4.468 4.527 -0.031 0.000 0.384 17 F C 1.190 177.228 175.800 0.396 0.000 1.058 17 F CA 0.214 58.073 58.000 -0.235 0.000 1.200 17 F CB 0.219 38.979 39.000 -0.400 0.000 1.077 17 F HN 0.549 nan 8.300 nan 0.000 0.558 18 E N 2.655 122.899 120.200 0.072 0.000 3.370 18 E HA -0.287 4.045 4.350 -0.030 0.000 0.291 18 E C -0.678 176.064 176.600 0.237 0.000 0.916 18 E CA 0.849 57.276 56.400 0.045 0.000 0.981 18 E CB -1.495 28.089 29.700 -0.193 0.000 1.498 18 E HN 0.626 nan 8.360 nan 0.000 0.452 19 W N 1.623 122.879 121.300 -0.074 0.000 2.158 19 W HA 0.181 4.823 4.660 -0.030 0.000 0.339 19 W C 1.516 177.883 176.519 -0.254 0.000 1.294 19 W CA 0.023 57.202 57.345 -0.277 0.000 1.231 19 W CB 0.228 29.511 29.460 -0.295 0.000 1.143 19 W HN -0.085 nan 8.180 nan 0.000 0.571 20 R N 1.580 122.016 120.500 -0.106 0.000 2.560 20 R HA 0.119 4.441 4.340 -0.030 0.000 0.270 20 R C 1.039 177.371 176.300 0.052 0.000 1.074 20 R CA -0.388 55.572 56.100 -0.233 0.000 1.140 20 R CB 0.545 30.732 30.300 -0.188 0.000 1.073 20 R HN 0.687 nan 8.270 nan 0.000 0.527 21 W N 0.778 122.134 121.300 0.093 0.000 2.363 21 W HA -0.203 4.438 4.660 -0.031 0.000 0.296 21 W C 1.989 178.525 176.519 0.028 0.000 1.212 21 W CA 0.446 57.833 57.345 0.069 0.000 1.260 21 W CB -0.321 29.193 29.460 0.090 0.000 1.131 21 W HN 0.465 nan 8.180 nan 0.000 0.530 22 V N -1.866 118.186 119.914 0.229 0.000 2.427 22 V HA -0.246 3.856 4.120 -0.030 0.000 0.248 22 V C 1.646 177.796 176.094 0.093 0.000 1.051 22 V CA 2.182 64.558 62.300 0.127 0.000 1.048 22 V CB -0.888 30.978 31.823 0.073 0.000 0.666 22 V HN 0.074 nan 8.190 nan 0.000 0.456 23 D N 0.683 121.128 120.400 0.076 0.000 2.144 23 D HA -0.021 4.602 4.640 -0.030 0.000 0.200 23 D C 2.216 178.653 176.300 0.228 0.000 0.978 23 D CA 1.817 55.854 54.000 0.061 0.000 0.833 23 D CB -0.031 40.684 40.800 -0.141 0.000 0.961 23 D HN 0.512 nan 8.370 nan 0.000 0.470 24 I N 1.395 122.135 120.570 0.283 0.000 2.286 24 I HA -0.226 3.926 4.170 -0.030 0.000 0.248 24 I C 2.572 178.740 176.117 0.084 0.000 1.115 24 I CA 0.767 62.185 61.300 0.196 0.000 1.392 24 I CB -0.208 37.899 38.000 0.179 0.000 1.065 24 I HN -0.095 nan 8.210 nan 0.000 0.418 25 A N 1.129 123.994 122.820 0.075 0.000 1.902 25 A HA -0.158 4.144 4.320 -0.030 0.000 0.217 25 A C 2.295 179.900 177.584 0.034 0.000 1.181 25 A CA 1.396 53.444 52.037 0.018 0.000 0.623 25 A CB -0.821 18.190 19.000 0.017 0.000 0.818 25 A HN 0.367 nan 8.150 nan 0.000 0.443 26 L N -1.033 120.226 121.223 0.061 0.000 2.046 26 L HA -0.188 4.134 4.340 -0.030 0.000 0.208 26 L C 2.638 179.559 176.870 0.085 0.000 1.077 26 L CA 1.715 56.593 54.840 0.062 0.000 0.747 26 L CB -0.435 41.657 42.059 0.055 0.000 0.896 26 L HN 0.442 nan 8.230 nan 0.000 0.432 27 E N -0.355 119.916 120.200 0.119 0.000 2.153 27 E HA -0.194 4.138 4.350 -0.030 0.000 0.194 27 E C 2.239 178.899 176.600 0.100 0.000 0.988 27 E CA 1.325 57.812 56.400 0.144 0.000 0.811 27 E CB -0.224 29.580 29.700 0.174 0.000 0.746 27 E HN 0.424 nan 8.360 nan 0.000 0.466 28 c N 0.540 119.162 118.600 0.037 0.000 2.432 28 c HA -0.102 4.450 4.570 -0.030 0.000 0.277 28 c C 2.376 176.488 174.090 0.036 0.000 1.249 28 c CA 1.155 57.490 56.329 0.011 0.000 1.725 28 c CB -0.878 41.612 42.510 -0.033 0.000 2.028 28 c HN 0.543 nan 8.230 nan 0.000 0.477 29 E N 0.443 120.666 120.200 0.039 0.000 2.047 29 E HA -0.187 4.145 4.350 -0.030 0.000 0.191 29 E C 2.359 178.999 176.600 0.066 0.000 0.987 29 E CA 1.092 57.517 56.400 0.043 0.000 0.799 29 E CB -0.239 29.482 29.700 0.035 0.000 0.752 29 E HN 0.696 nan 8.360 nan 0.000 0.449 30 R N -0.966 119.592 120.500 0.097 0.000 2.246 30 R HA -0.019 4.303 4.340 -0.030 0.000 0.199 30 R C 1.149 177.565 176.300 0.193 0.000 0.984 30 R CA 0.982 57.156 56.100 0.123 0.000 1.015 30 R CB 0.117 30.490 30.300 0.121 0.000 0.930 30 R HN 0.272 nan 8.270 nan 0.000 0.475 31 Y N -0.070 120.258 120.300 0.047 0.000 3.147 31 Y HA 0.242 4.774 4.550 -0.030 0.000 0.219 31 Y C 1.681 177.623 175.900 0.069 0.000 1.021 31 Y CA -0.253 57.882 58.100 0.058 0.000 1.440 31 Y CB 0.136 38.624 38.460 0.046 0.000 1.472 31 Y HN -0.152 nan 8.280 nan 0.000 0.408 32 L N 0.435 121.707 121.223 0.082 0.000 2.083 32 L HA -0.083 4.239 4.340 -0.030 0.000 0.209 32 L C 2.457 179.383 176.870 0.094 0.000 1.083 32 L CA 1.654 56.487 54.840 -0.012 0.000 0.752 32 L CB -1.005 41.019 42.059 -0.058 0.000 0.899 32 L HN 0.498 nan 8.230 nan 0.000 0.433 33 G N 0.607 109.442 108.800 0.060 0.000 2.453 33 G HA2 -0.160 3.783 3.960 -0.030 0.000 0.215 33 G HA3 -0.160 3.783 3.960 -0.030 0.000 0.215 33 G C -0.642 174.312 174.900 0.090 0.000 1.201 33 G CA 0.654 45.794 45.100 0.068 0.000 0.784 33 G HN 0.307 nan 8.290 nan 0.000 0.545 34 P HA -0.008 nan 4.420 nan 0.000 0.218 34 P C 1.325 178.703 177.300 0.131 0.000 1.148 34 P CA 1.088 64.231 63.100 0.071 0.000 0.822 34 P CB 0.116 31.825 31.700 0.015 0.000 0.784 35 K N -1.385 119.057 120.400 0.071 0.000 2.458 35 K HA 0.309 4.611 4.320 -0.030 0.000 0.194 35 K C 1.233 178.112 176.600 0.465 0.000 1.024 35 K CA 0.424 56.819 56.287 0.179 0.000 1.108 35 K CB -1.033 31.377 32.500 -0.149 0.000 0.846 35 K HN 0.143 nan 8.250 nan 0.000 0.518 36 G N 0.514 109.532 108.800 0.362 0.000 2.136 36 G HA2 -0.279 3.663 3.960 -0.030 0.000 0.242 36 G HA3 -0.279 3.663 3.960 -0.030 0.000 0.242 36 G C -0.142 174.779 174.900 0.035 0.000 0.989 36 G CA -0.364 44.812 45.100 0.128 0.000 0.682 36 G HN 0.213 nan 8.290 nan 0.000 0.522 37 F N 0.685 120.654 119.950 0.032 0.000 2.484 37 F HA 0.480 4.989 4.527 -0.030 0.000 0.360 37 F C 1.848 177.663 175.800 0.025 0.000 1.101 37 F CA 1.054 59.073 58.000 0.032 0.000 1.251 37 F CB 1.285 40.320 39.000 0.058 0.000 1.132 37 F HN -0.004 nan 8.300 nan 0.000 0.570 38 G N 1.506 110.410 108.800 0.174 0.000 2.430 38 G HA2 0.389 4.331 3.960 -0.030 0.000 0.216 38 G HA3 0.389 4.331 3.960 -0.030 0.000 0.216 38 G C 0.487 175.534 174.900 0.244 0.000 1.146 38 G CA 0.686 45.888 45.100 0.171 0.000 0.793 38 G HN 1.031 nan 8.290 nan 0.000 0.537 39 G N -2.150 106.830 108.800 0.299 0.000 2.441 39 G HA2 0.448 4.390 3.960 -0.030 0.000 0.294 39 G HA3 0.448 4.390 3.960 -0.030 0.000 0.294 39 G C -2.214 172.855 174.900 0.282 0.000 1.393 39 G CA -0.300 45.000 45.100 0.334 0.000 0.796 39 G HN 0.469 nan 8.290 nan 0.000 0.494 40 V N 0.501 120.566 119.914 0.251 0.000 2.588 40 V HA 0.542 4.645 4.120 -0.030 0.000 0.304 40 V C -0.062 176.200 176.094 0.279 0.000 1.042 40 V CA -0.646 61.746 62.300 0.154 0.000 0.877 40 V CB 1.630 33.445 31.823 -0.013 0.000 0.996 40 V HN 0.868 nan 8.190 nan 0.000 0.425 41 Q N 3.566 123.538 119.800 0.288 0.000 2.294 41 Q HA 0.584 4.906 4.340 -0.030 0.000 0.257 41 Q C -0.603 175.602 176.000 0.341 0.000 0.955 41 Q CA -0.431 55.572 55.803 0.332 0.000 0.936 41 Q CB 1.712 30.590 28.738 0.235 0.000 1.188 41 Q HN 0.793 nan 8.270 nan 0.000 0.420 42 V N 1.300 121.407 119.914 0.322 0.000 2.713 42 V HA 0.561 4.663 4.120 -0.030 0.000 0.307 42 V C 0.132 176.519 176.094 0.489 0.000 1.052 42 V CA -0.842 61.710 62.300 0.421 0.000 0.967 42 V CB 1.658 33.697 31.823 0.359 0.000 1.019 42 V HN 0.779 nan 8.190 nan 0.000 0.459 43 S N 3.354 119.402 115.700 0.580 0.000 2.580 43 S HA 0.296 4.749 4.470 -0.030 0.000 0.266 43 S C -2.309 172.544 174.600 0.422 0.000 1.354 43 S CA -0.241 58.247 58.200 0.481 0.000 1.008 43 S CB 0.114 63.540 63.200 0.377 0.000 0.898 43 S HN 0.849 nan 8.310 nan 0.000 0.555 44 P HA 0.027 nan 4.420 nan 0.000 0.260 44 P C -1.891 175.582 177.300 0.287 0.000 1.172 44 P CA -0.596 62.615 63.100 0.184 0.000 0.760 44 P CB 0.128 31.814 31.700 -0.022 0.000 0.773 45 P HA -0.021 nan 4.420 nan 0.000 0.261 45 P C -0.262 177.147 177.300 0.182 0.000 1.268 45 P CA 0.478 63.759 63.100 0.302 0.000 0.833 45 P CB 0.272 31.865 31.700 -0.178 0.000 1.231 46 N N 0.492 119.287 118.700 0.158 0.000 2.508 46 N HA 0.061 4.783 4.740 -0.030 0.000 0.285 46 N C -0.231 175.292 175.510 0.023 0.000 1.144 46 N CA -0.449 52.639 53.050 0.062 0.000 0.978 46 N CB 1.363 39.818 38.487 -0.053 0.000 1.180 46 N HN -0.058 nan 8.380 nan 0.000 0.484 47 E N 0.300 120.491 120.200 -0.014 0.000 2.452 47 E HA -0.079 4.253 4.350 -0.030 0.000 0.261 47 E C -0.371 176.213 176.600 -0.027 0.000 0.987 47 E CA 0.030 56.421 56.400 -0.015 0.000 0.926 47 E CB 0.308 29.992 29.700 -0.025 0.000 0.934 47 E HN 0.728 nan 8.360 nan 0.000 0.452 48 N N 3.862 122.559 118.700 -0.005 0.000 2.469 48 N HA 0.270 4.992 4.740 -0.030 0.000 0.286 48 N C -0.686 174.834 175.510 0.016 0.000 1.275 48 N CA -0.777 52.278 53.050 0.008 0.000 0.790 48 N CB 0.912 39.407 38.487 0.013 0.000 1.446 48 N HN 0.324 nan 8.380 nan 0.000 0.501 49 I N 0.615 121.207 120.570 0.036 0.000 2.638 49 I HA 0.089 4.241 4.170 -0.030 0.000 0.286 49 I C -0.347 175.771 176.117 0.001 0.000 1.088 49 I CA -0.351 60.965 61.300 0.026 0.000 1.397 49 I CB 0.983 39.014 38.000 0.051 0.000 1.414 49 I HN 0.302 nan 8.210 nan 0.000 0.566 50 V N 7.732 127.635 119.914 -0.018 0.000 2.406 50 V HA 0.241 4.343 4.120 -0.030 0.000 0.272 50 V C -0.210 175.853 176.094 -0.052 0.000 1.043 50 V CA -0.554 61.721 62.300 -0.041 0.000 0.915 50 V CB 1.171 32.970 31.823 -0.039 0.000 0.988 50 V HN 0.414 nan 8.190 nan 0.000 0.466 51 V N 5.182 125.041 119.914 -0.091 0.000 2.370 51 V HA 0.285 4.387 4.120 -0.030 0.000 0.279 51 V C 1.127 177.134 176.094 -0.144 0.000 1.029 51 V CA 0.226 62.456 62.300 -0.115 0.000 0.870 51 V CB 1.495 33.198 31.823 -0.200 0.000 0.984 51 V HN 1.051 nan 8.190 nan 0.000 0.451 52 T N 0.211 114.698 114.554 -0.111 0.000 3.014 52 T HA 0.129 4.462 4.350 -0.030 0.000 0.250 52 T C 0.617 175.231 174.700 -0.142 0.000 1.060 52 T CA 0.041 62.075 62.100 -0.110 0.000 1.040 52 T CB -0.042 68.783 68.868 -0.073 0.000 0.971 52 T HN 0.460 nan 8.240 nan 0.000 0.497 53 N N 3.099 121.709 118.700 -0.150 0.000 2.573 53 N HA 0.405 5.127 4.740 -0.030 0.000 0.262 53 N C -2.730 172.652 175.510 -0.213 0.000 1.029 53 N CA -1.827 51.112 53.050 -0.184 0.000 0.882 53 N CB 1.555 39.974 38.487 -0.113 0.000 1.204 53 N HN 0.133 nan 8.380 nan 0.000 0.519 54 P HA 0.126 nan 4.420 nan 0.000 0.277 54 P C -0.402 176.581 177.300 -0.528 0.000 1.276 54 P CA -0.467 62.178 63.100 -0.758 0.000 0.788 54 P CB 0.600 31.240 31.700 -1.767 0.000 1.114 55 S N 1.206 116.676 115.700 -0.383 0.000 2.423 55 S HA 0.092 4.544 4.470 -0.030 0.000 0.302 55 S C 0.103 174.719 174.600 0.027 0.000 1.143 55 S CA -0.373 57.777 58.200 -0.083 0.000 1.080 55 S CB -1.097 62.126 63.200 0.038 0.000 1.081 55 S HN 0.363 nan 8.310 nan 0.000 0.522 56 R N 1.717 122.155 120.500 -0.103 0.000 3.205 56 R HA -0.104 4.218 4.340 -0.030 0.000 0.249 56 R C -2.617 173.606 176.300 -0.129 0.000 0.937 56 R CA 0.236 56.264 56.100 -0.119 0.000 0.641 56 R CB -2.840 27.419 30.300 -0.067 0.000 1.114 56 R HN 0.520 nan 8.270 nan 0.000 0.451 57 P HA -0.044 nan 4.420 nan 0.000 0.272 57 P C 1.525 178.577 177.300 -0.414 0.000 1.230 57 P CA -0.384 62.420 63.100 -0.493 0.000 0.788 57 P CB 0.222 30.952 31.700 -1.616 0.000 0.949 58 W N 2.875 124.130 121.300 -0.075 0.000 2.374 58 W HA -0.108 4.535 4.660 -0.030 0.000 0.288 58 W C 1.706 178.401 176.519 0.293 0.000 1.218 58 W CA 0.728 58.158 57.345 0.141 0.000 1.245 58 W CB -1.821 27.891 29.460 0.420 0.000 1.126 58 W HN 0.466 nan 8.180 nan 0.000 0.545 59 W N 3.489 124.421 121.300 -0.613 0.000 2.825 59 W HA -0.019 4.623 4.660 -0.030 0.000 0.243 59 W C 1.590 178.098 176.519 -0.019 0.000 1.293 59 W CA 0.965 58.051 57.345 -0.432 0.000 1.403 59 W CB -1.412 27.473 29.460 -0.959 0.000 1.134 59 W HN 0.223 nan 8.180 nan 0.000 0.666 60 E N 1.715 121.901 120.200 -0.023 0.000 2.268 60 E HA -0.169 4.163 4.350 -0.030 0.000 0.195 60 E C 1.873 178.543 176.600 0.118 0.000 0.995 60 E CA 0.769 57.211 56.400 0.069 0.000 0.836 60 E CB -0.547 29.090 29.700 -0.106 0.000 0.763 60 E HN 0.245 nan 8.360 nan 0.000 0.491 61 R N -0.363 120.200 120.500 0.105 0.000 2.280 61 R HA -0.041 4.281 4.340 -0.030 0.000 0.207 61 R C 0.415 176.582 176.300 -0.222 0.000 1.043 61 R CA 0.749 56.820 56.100 -0.048 0.000 1.006 61 R CB -0.040 30.221 30.300 -0.066 0.000 0.885 61 R HN 0.347 nan 8.270 nan 0.000 0.467 62 Y N 0.245 120.719 120.300 0.291 0.000 2.625 62 Y HA 0.193 4.724 4.550 -0.031 0.000 0.285 62 Y C 0.156 176.252 175.900 0.326 0.000 1.168 62 Y CA -0.049 58.247 58.100 0.328 0.000 1.250 62 Y CB 0.569 39.259 38.460 0.384 0.000 1.130 62 Y HN -0.122 nan 8.280 nan 0.000 0.526 63 Q N 1.161 121.120 119.800 0.265 0.000 2.932 63 Q HA 0.274 4.596 4.340 -0.030 0.000 0.248 63 Q C -2.765 173.305 176.000 0.118 0.000 0.982 63 Q CA -2.039 53.899 55.803 0.224 0.000 0.730 63 Q CB 1.393 30.246 28.738 0.192 0.000 1.249 63 Q HN 0.089 nan 8.270 nan 0.000 0.476 64 P HA -0.069 nan 4.420 nan 0.000 0.269 64 P C 0.514 177.765 177.300 -0.082 0.000 1.209 64 P CA 0.092 63.162 63.100 -0.050 0.000 0.776 64 P CB 0.976 32.603 31.700 -0.122 0.000 0.876 65 V N -0.490 119.383 119.914 -0.069 0.000 3.562 65 V HA 0.322 4.424 4.120 -0.030 0.000 0.270 65 V C 0.344 176.419 176.094 -0.031 0.000 1.418 65 V CA 0.874 63.219 62.300 0.075 0.000 1.033 65 V CB -0.107 31.801 31.823 0.141 0.000 0.820 65 V HN 0.661 nan 8.190 nan 0.000 0.441 66 S N -1.397 114.150 115.700 -0.255 0.000 2.703 66 S HA 0.597 5.050 4.470 -0.030 0.000 0.273 66 S C -0.788 173.432 174.600 -0.634 0.000 1.178 66 S CA -0.263 57.683 58.200 -0.423 0.000 0.838 66 S CB 0.888 63.983 63.200 -0.175 0.000 1.178 66 S HN 0.079 nan 8.310 nan 0.000 0.494 67 Y N 0.805 120.947 120.300 -0.263 0.000 2.607 67 Y HA 0.472 5.002 4.550 -0.034 0.000 0.266 67 Y C 0.655 176.440 175.900 -0.192 0.000 1.178 67 Y CA -0.805 57.029 58.100 -0.442 0.000 1.226 67 Y CB -0.189 37.915 38.460 -0.594 0.000 1.144 67 Y HN 0.399 nan 8.280 nan 0.000 0.528 68 K N 0.696 121.082 120.400 -0.023 0.000 2.382 68 K HA 0.158 4.460 4.320 -0.030 0.000 0.275 68 K C -0.459 176.170 176.600 0.048 0.000 1.009 68 K CA -0.390 55.916 56.287 0.032 0.000 0.970 68 K CB 0.620 33.133 32.500 0.020 0.000 0.934 68 K HN -0.068 nan 8.250 nan 0.000 0.479 69 L N 3.553 124.816 121.223 0.066 0.000 2.480 69 L HA 0.125 4.447 4.340 -0.030 0.000 0.243 69 L C -0.580 176.369 176.870 0.132 0.000 1.315 69 L CA 0.089 54.963 54.840 0.057 0.000 1.231 69 L CB -0.384 41.651 42.059 -0.039 0.000 1.444 69 L HN 0.584 nan 8.230 nan 0.000 0.409 70 c N 1.697 120.369 118.600 0.120 0.000 2.571 70 c HA 0.784 5.336 4.570 -0.030 0.000 0.343 70 c C 0.309 174.447 174.090 0.079 0.000 1.082 70 c CA 0.039 56.436 56.329 0.114 0.000 1.339 70 c CB 0.132 42.688 42.510 0.077 0.000 1.893 70 c HN 0.845 nan 8.230 nan 0.000 0.445 71 T N 2.211 116.807 114.554 0.071 0.000 2.696 71 T HA 0.497 4.829 4.350 -0.030 0.000 0.291 71 T C 0.845 175.499 174.700 -0.076 0.000 1.095 71 T CA -0.746 61.355 62.100 0.003 0.000 1.026 71 T CB 1.016 69.896 68.868 0.020 0.000 1.390 71 T HN 0.523 nan 8.240 nan 0.000 0.513 72 R N 0.183 120.618 120.500 -0.107 0.000 2.237 72 R HA 0.079 4.401 4.340 -0.030 0.000 0.219 72 R C 2.198 178.345 176.300 -0.255 0.000 1.080 72 R CA 1.033 57.049 56.100 -0.140 0.000 0.995 72 R CB -0.355 29.875 30.300 -0.116 0.000 0.875 72 R HN 0.521 nan 8.270 nan 0.000 0.462 73 S N -0.540 114.892 115.700 -0.446 0.000 2.489 73 S HA 0.162 4.614 4.470 -0.030 0.000 0.228 73 S C 0.731 174.762 174.600 -0.949 0.000 0.995 73 S CA 0.701 58.363 58.200 -0.895 0.000 0.934 73 S CB 0.640 62.731 63.200 -1.848 0.000 0.771 73 S HN 0.641 nan 8.310 nan 0.000 0.522 74 G N 1.409 109.911 108.800 -0.497 0.000 2.369 74 G HA2 0.147 4.089 3.960 -0.030 0.000 0.307 74 G HA3 0.147 4.089 3.960 -0.030 0.000 0.307 74 G C -1.403 173.620 174.900 0.205 0.000 1.327 74 G CA -0.673 44.364 45.100 -0.105 0.000 0.963 74 G HN 0.325 nan 8.290 nan 0.000 0.590 75 N N -0.738 118.125 118.700 0.271 0.000 2.538 75 N HA 0.444 5.166 4.740 -0.030 0.000 0.292 75 N C 1.061 176.771 175.510 0.334 0.000 1.262 75 N CA 0.048 53.251 53.050 0.255 0.000 0.976 75 N CB 0.972 39.553 38.487 0.156 0.000 1.161 75 N HN 0.780 nan 8.380 nan 0.000 0.598 76 E N -0.624 119.715 120.200 0.232 0.000 2.110 76 E HA -0.282 4.050 4.350 -0.030 0.000 0.193 76 E C 1.261 177.998 176.600 0.228 0.000 0.988 76 E CA 1.255 57.790 56.400 0.226 0.000 0.804 76 E CB -0.184 29.606 29.700 0.149 0.000 0.745 76 E HN 0.677 nan 8.360 nan 0.000 0.458 77 N N 0.809 119.617 118.700 0.180 0.000 2.142 77 N HA -0.234 4.488 4.740 -0.030 0.000 0.186 77 N C 1.411 177.016 175.510 0.158 0.000 1.023 77 N CA 1.600 54.737 53.050 0.146 0.000 0.852 77 N CB -0.283 38.271 38.487 0.112 0.000 0.998 77 N HN 0.308 nan 8.380 nan 0.000 0.424 78 E N -0.437 119.896 120.200 0.222 0.000 2.106 78 E HA -0.126 4.207 4.350 -0.030 0.000 0.192 78 E C 1.691 178.430 176.600 0.232 0.000 0.984 78 E CA 0.837 57.388 56.400 0.252 0.000 0.806 78 E CB -0.287 29.617 29.700 0.340 0.000 0.750 78 E HN 0.354 nan 8.360 nan 0.000 0.458 79 F N 1.880 121.886 119.950 0.094 0.000 2.102 79 F HA -0.146 4.364 4.527 -0.028 0.000 0.298 79 F C 2.227 177.895 175.800 -0.219 0.000 1.105 79 F CA 1.510 59.300 58.000 -0.351 0.000 1.239 79 F CB 0.059 38.818 39.000 -0.403 0.000 0.991 79 F HN -0.211 nan 8.300 nan 0.000 0.474 80 R N -0.031 120.466 120.500 -0.005 0.000 2.081 80 R HA -0.209 4.113 4.340 -0.030 0.000 0.235 80 R C 1.978 178.197 176.300 -0.136 0.000 1.131 80 R CA 1.816 57.876 56.100 -0.068 0.000 0.960 80 R CB -0.859 29.483 30.300 0.070 0.000 0.856 80 R HN 0.354 nan 8.270 nan 0.000 0.436 81 D N 0.554 120.917 120.400 -0.062 0.000 2.123 81 D HA -0.214 4.408 4.640 -0.030 0.000 0.196 81 D C 1.950 178.173 176.300 -0.128 0.000 0.992 81 D CA 1.354 55.324 54.000 -0.050 0.000 0.833 81 D CB 0.030 40.837 40.800 0.013 0.000 0.954 81 D HN 0.118 nan 8.370 nan 0.000 0.455 82 M N -0.319 119.163 119.600 -0.196 0.000 2.067 82 M HA -0.166 4.296 4.480 -0.030 0.000 0.260 82 M C 1.842 177.911 176.300 -0.385 0.000 1.069 82 M CA 1.413 56.562 55.300 -0.253 0.000 1.117 82 M CB -0.102 32.320 32.600 -0.296 0.000 1.334 82 M HN 0.001 nan 8.290 nan 0.000 0.407 83 V N 0.551 120.122 119.914 -0.572 0.000 2.407 83 V HA -0.256 3.846 4.120 -0.030 0.000 0.248 83 V C 2.324 178.077 176.094 -0.568 0.000 1.055 83 V CA 2.320 64.258 62.300 -0.603 0.000 1.049 83 V CB -1.266 30.159 31.823 -0.664 0.000 0.662 83 V HN 0.603 nan 8.190 nan 0.000 0.455 84 T N -0.387 113.915 114.554 -0.420 0.000 2.737 84 T HA -0.170 4.163 4.350 -0.030 0.000 0.265 84 T C 2.092 176.656 174.700 -0.227 0.000 1.038 84 T CA 1.490 63.393 62.100 -0.328 0.000 1.144 84 T CB -0.225 68.626 68.868 -0.028 0.000 0.866 84 T HN 0.407 nan 8.240 nan 0.000 0.434 85 R N 0.074 120.479 120.500 -0.159 0.000 2.096 85 R HA -0.050 4.272 4.340 -0.030 0.000 0.235 85 R C 2.747 178.966 176.300 -0.134 0.000 1.127 85 R CA 1.345 57.384 56.100 -0.101 0.000 0.968 85 R CB -0.690 29.571 30.300 -0.065 0.000 0.861 85 R HN 0.380 nan 8.270 nan 0.000 0.440 86 c N 0.399 118.876 118.600 -0.206 0.000 2.476 86 c HA 0.016 4.568 4.570 -0.030 0.000 0.278 86 c C 2.296 176.238 174.090 -0.247 0.000 1.274 86 c CA 0.302 56.512 56.329 -0.197 0.000 1.713 86 c CB -0.911 41.464 42.510 -0.225 0.000 2.039 86 c HN 0.511 nan 8.230 nan 0.000 0.484 87 N N 1.734 120.180 118.700 -0.424 0.000 2.149 87 N HA -0.105 4.617 4.740 -0.030 0.000 0.188 87 N C 1.257 176.604 175.510 -0.271 0.000 1.019 87 N CA 1.120 53.848 53.050 -0.537 0.000 0.857 87 N CB -0.611 37.120 38.487 -1.260 0.000 0.997 87 N HN 0.524 nan 8.380 nan 0.000 0.426 88 N N 0.351 118.958 118.700 -0.155 0.000 2.453 88 N HA -0.069 4.653 4.740 -0.030 0.000 0.183 88 N C 1.172 176.677 175.510 -0.007 0.000 1.041 88 N CA 0.476 53.533 53.050 0.011 0.000 0.900 88 N CB 0.195 38.719 38.487 0.062 0.000 0.961 88 N HN 0.247 nan 8.380 nan 0.000 0.443 89 V N -4.459 115.430 119.914 -0.042 0.000 3.214 89 V HA 0.566 4.668 4.120 -0.030 0.000 0.330 89 V C 1.065 177.147 176.094 -0.021 0.000 1.403 89 V CA -0.028 62.262 62.300 -0.017 0.000 1.143 89 V CB -0.001 31.819 31.823 -0.005 0.000 1.098 89 V HN 0.131 nan 8.190 nan 0.000 0.463 90 G N 0.272 109.041 108.800 -0.052 0.000 2.147 90 G HA2 -0.184 3.758 3.960 -0.030 0.000 0.244 90 G HA3 -0.184 3.758 3.960 -0.030 0.000 0.244 90 G C -0.082 174.792 174.900 -0.042 0.000 1.005 90 G CA 0.147 45.216 45.100 -0.052 0.000 0.713 90 G HN 0.943 nan 8.290 nan 0.000 0.515 91 V N 1.926 121.799 119.914 -0.068 0.000 2.409 91 V HA 0.558 4.660 4.120 -0.030 0.000 0.291 91 V C 0.678 176.704 176.094 -0.113 0.000 1.020 91 V CA -1.191 61.087 62.300 -0.036 0.000 0.848 91 V CB 1.456 33.268 31.823 -0.019 0.000 0.990 91 V HN 0.375 nan 8.190 nan 0.000 0.430 92 R N 4.209 124.667 120.500 -0.070 0.000 2.543 92 R HA 0.588 4.911 4.340 -0.030 0.000 0.268 92 R C -0.932 175.189 176.300 -0.298 0.000 1.067 92 R CA -0.696 55.279 56.100 -0.208 0.000 1.142 92 R CB 1.350 31.537 30.300 -0.187 0.000 1.110 92 R HN 0.404 nan 8.270 nan 0.000 0.549 93 I N 2.194 122.475 120.570 -0.481 0.000 2.433 93 I HA 0.301 4.453 4.170 -0.030 0.000 0.292 93 I C -0.725 175.014 176.117 -0.630 0.000 1.001 93 I CA -0.921 60.133 61.300 -0.409 0.000 1.119 93 I CB 1.192 38.959 38.000 -0.388 0.000 1.289 93 I HN 0.457 nan 8.210 nan 0.000 0.438 94 Y N 4.620 124.916 120.300 -0.006 0.000 2.364 94 Y HA 0.497 5.028 4.550 -0.031 0.000 0.340 94 Y C 0.187 176.093 175.900 0.011 0.000 0.975 94 Y CA -0.922 57.175 58.100 -0.005 0.000 1.089 94 Y CB 1.997 40.592 38.460 0.225 0.000 1.192 94 Y HN 0.175 nan 8.280 nan 0.000 0.454 95 V N 3.043 122.984 119.914 0.045 0.000 2.481 95 V HA 0.126 4.228 4.120 -0.030 0.000 0.286 95 V C -0.288 175.922 176.094 0.194 0.000 1.042 95 V CA -0.764 61.634 62.300 0.163 0.000 0.928 95 V CB 1.521 33.466 31.823 0.204 0.000 0.986 95 V HN 0.674 nan 8.190 nan 0.000 0.462 96 D N 4.301 124.816 120.400 0.192 0.000 2.344 96 D HA 0.325 4.947 4.640 -0.030 0.000 0.253 96 D C 0.085 176.496 176.300 0.186 0.000 1.255 96 D CA -0.037 54.061 54.000 0.163 0.000 0.894 96 D CB 1.219 42.159 40.800 0.233 0.000 1.067 96 D HN 0.672 nan 8.370 nan 0.000 0.492 97 A N 4.225 127.125 122.820 0.133 0.000 2.279 97 A HA 0.405 4.707 4.320 -0.030 0.000 0.306 97 A C -0.200 177.445 177.584 0.101 0.000 1.300 97 A CA -0.667 51.436 52.037 0.109 0.000 0.925 97 A CB 0.617 19.572 19.000 -0.075 0.000 1.152 97 A HN 0.379 nan 8.150 nan 0.000 0.544 98 V N 5.570 125.563 119.914 0.133 0.000 2.304 98 V HA 0.187 4.289 4.120 -0.030 0.000 0.262 98 V C 0.891 176.966 176.094 -0.031 0.000 1.061 98 V CA 0.241 62.574 62.300 0.055 0.000 0.872 98 V CB -0.110 31.768 31.823 0.091 0.000 1.077 98 V HN 0.887 nan 8.190 nan 0.000 0.480 99 I N 0.956 121.480 120.570 -0.077 0.000 4.227 99 I HA 0.318 4.471 4.170 -0.030 0.000 0.334 99 I C 1.552 177.613 176.117 -0.094 0.000 1.341 99 I CA 0.300 61.565 61.300 -0.058 0.000 1.123 99 I CB 0.215 38.182 38.000 -0.054 0.000 1.097 99 I HN 0.486 nan 8.210 nan 0.000 0.399 100 N N 1.598 120.202 118.700 -0.160 0.000 2.331 100 N HA -0.088 4.635 4.740 -0.030 0.000 0.180 100 N C 0.278 175.794 175.510 0.010 0.000 1.019 100 N CA 1.370 54.399 53.050 -0.034 0.000 0.881 100 N CB -0.008 38.555 38.487 0.128 0.000 0.972 100 N HN 0.792 nan 8.380 nan 0.000 0.435 101 H N -4.312 114.786 119.070 0.047 0.000 2.948 101 H HA 0.466 5.002 4.556 -0.033 0.000 0.315 101 H C -0.526 174.812 175.328 0.015 0.000 1.360 101 H CA -1.078 54.995 56.048 0.042 0.000 1.125 101 H CB 0.555 30.342 29.762 0.042 0.000 1.844 101 H HN -0.266 nan 8.280 nan 0.000 0.529 102 M N 0.368 120.064 119.600 0.159 0.000 2.391 102 M HA 0.391 4.853 4.480 -0.030 0.000 0.228 102 M C 0.795 177.149 176.300 0.091 0.000 0.847 102 M CA -0.771 54.491 55.300 -0.064 0.000 1.605 102 M CB 0.400 32.659 32.600 -0.568 0.000 1.220 102 M HN 0.928 nan 8.290 nan 0.000 0.822 103 C N 0.008 119.338 119.300 0.049 0.000 2.560 103 C HA 0.726 5.168 4.460 -0.030 0.000 0.334 103 C C 1.057 176.105 174.990 0.096 0.000 1.404 103 C CA -0.963 58.133 59.018 0.131 0.000 2.410 103 C CB -0.811 27.030 27.740 0.168 0.000 2.268 103 C HN 0.850 nan 8.230 nan 0.000 0.673 104 G N 1.039 109.878 108.800 0.066 0.000 2.353 104 G HA2 0.337 4.279 3.960 -0.030 0.000 0.239 104 G HA3 0.337 4.279 3.960 -0.030 0.000 0.239 104 G C 0.966 175.870 174.900 0.006 0.000 1.295 104 G CA 0.431 45.539 45.100 0.014 0.000 0.884 104 G HN 1.524 nan 8.290 nan 0.000 0.537 105 S N 1.500 117.183 115.700 -0.027 0.000 2.442 105 S HA -0.063 4.390 4.470 -0.030 0.000 0.236 105 S C 2.075 176.646 174.600 -0.047 0.000 1.007 105 S CA 1.066 59.237 58.200 -0.048 0.000 0.965 105 S CB 0.057 63.220 63.200 -0.061 0.000 0.773 105 S HN 0.872 nan 8.310 nan 0.000 0.504 106 G N 0.599 109.376 108.800 -0.038 0.000 3.042 106 G HA2 0.539 4.481 3.960 -0.030 0.000 0.212 106 G HA3 0.539 4.481 3.960 -0.030 0.000 0.212 106 G C 0.354 175.234 174.900 -0.034 0.000 1.166 106 G CA 0.061 45.139 45.100 -0.038 0.000 0.767 106 G HN 0.773 nan 8.290 nan 0.000 0.546 107 A N 0.394 123.198 122.820 -0.026 0.000 2.407 107 A HA 0.693 4.995 4.320 -0.030 0.000 0.248 107 A C 0.850 178.399 177.584 -0.058 0.000 1.082 107 A CA 0.276 52.297 52.037 -0.027 0.000 0.785 107 A CB 0.370 19.367 19.000 -0.004 0.000 1.020 107 A HN 0.863 nan 8.150 nan 0.000 0.489 108 A N 1.311 124.095 122.820 -0.059 0.000 2.407 108 A HA 0.571 4.873 4.320 -0.030 0.000 0.248 108 A C 0.840 178.353 177.584 -0.119 0.000 1.082 108 A CA 0.207 52.199 52.037 -0.074 0.000 0.785 108 A CB -0.151 18.818 19.000 -0.053 0.000 1.020 108 A HN 2.130 nan 8.150 nan 0.000 0.489 109 A N 0.895 123.637 122.820 -0.130 0.000 2.407 109 A HA 0.687 4.989 4.320 -0.030 0.000 0.248 109 A C 0.943 178.430 177.584 -0.162 0.000 1.082 109 A CA 0.694 52.602 52.037 -0.216 0.000 0.785 109 A CB -0.090 18.834 19.000 -0.126 0.000 1.020 109 A HN 2.745 nan 8.150 nan 0.000 0.489 110 G N -0.450 108.153 108.800 -0.329 0.000 2.278 110 G HA2 0.343 4.286 3.960 -0.030 0.000 0.265 110 G HA3 0.343 4.286 3.960 -0.030 0.000 0.265 110 G C 0.124 174.958 174.900 -0.111 0.000 1.329 110 G CA 0.481 45.543 45.100 -0.063 0.000 1.017 110 G HN 1.710 nan 8.290 nan 0.000 0.472 111 T N -1.797 112.773 114.554 0.026 0.000 3.243 111 T HA 0.499 4.831 4.350 -0.030 0.000 0.264 111 T C 1.231 175.927 174.700 -0.008 0.000 1.000 111 T CA 1.089 63.202 62.100 0.022 0.000 0.901 111 T CB 0.557 69.468 68.868 0.072 0.000 1.083 111 T HN 1.726 nan 8.240 nan 0.000 0.559 112 G N 2.572 111.353 108.800 -0.032 0.000 3.102 112 G HA2 0.434 4.376 3.960 -0.030 0.000 0.264 112 G HA3 0.434 4.376 3.960 -0.030 0.000 0.264 112 G C 0.161 175.043 174.900 -0.029 0.000 0.788 112 G CA -0.218 44.865 45.100 -0.029 0.000 2.029 112 G HN 0.682 nan 8.290 nan 0.000 0.608 113 T N -3.102 111.440 114.554 -0.019 0.000 2.896 113 T HA 0.465 4.797 4.350 -0.030 0.000 0.297 113 T C 1.323 176.019 174.700 -0.007 0.000 1.108 113 T CA 0.099 62.192 62.100 -0.011 0.000 1.004 113 T CB 1.593 70.456 68.868 -0.008 0.000 1.159 113 T HN 0.180 nan 8.240 nan 0.000 0.499 114 T N -2.489 112.062 114.554 -0.005 0.000 3.007 114 T HA -0.046 4.287 4.350 -0.030 0.000 0.270 114 T C 1.422 176.125 174.700 0.006 0.000 1.107 114 T CA 0.777 62.874 62.100 -0.005 0.000 1.118 114 T CB -0.606 68.258 68.868 -0.007 0.000 0.889 114 T HN 0.666 nan 8.240 nan 0.000 0.506 115 c N 0.686 119.293 118.600 0.011 0.000 3.385 115 c HA 0.674 5.227 4.570 -0.030 0.000 0.288 115 c C 1.990 176.093 174.090 0.021 0.000 1.429 115 c CA -0.121 56.219 56.329 0.020 0.000 1.778 115 c CB -1.011 41.514 42.510 0.026 0.000 2.503 115 c HN 0.900 nan 8.230 nan 0.000 0.646 116 G N 1.744 110.553 108.800 0.016 0.000 2.143 116 G HA2 -0.215 3.727 3.960 -0.030 0.000 0.248 116 G HA3 -0.215 3.727 3.960 -0.030 0.000 0.248 116 G C 0.195 175.118 174.900 0.038 0.000 0.991 116 G CA 0.603 45.717 45.100 0.023 0.000 0.689 116 G HN 0.563 nan 8.290 nan 0.000 0.522 117 S N -0.729 114.991 115.700 0.033 0.000 2.585 117 S HA 0.478 4.930 4.470 -0.030 0.000 0.273 117 S C 0.003 174.640 174.600 0.061 0.000 1.339 117 S CA -0.299 57.932 58.200 0.051 0.000 1.028 117 S CB 0.925 64.146 63.200 0.034 0.000 0.906 117 S HN 0.567 nan 8.310 nan 0.000 0.528 118 Y N 1.730 122.015 120.300 -0.025 0.000 2.320 118 Y HA 0.507 5.038 4.550 -0.031 0.000 0.324 118 Y C 0.103 175.951 175.900 -0.087 0.000 1.190 118 Y CA -0.918 57.152 58.100 -0.051 0.000 1.215 118 Y CB 0.488 38.915 38.460 -0.055 0.000 1.221 118 Y HN 0.879 nan 8.280 nan 0.000 0.486 119 C N 4.276 122.919 119.300 -1.095 0.000 3.239 119 C HA 0.564 5.006 4.460 -0.030 0.000 0.317 119 C C -1.339 172.942 174.990 -1.181 0.000 1.310 119 C CA -1.078 57.353 59.018 -0.978 0.000 1.371 119 C CB 1.680 29.024 27.740 -0.661 0.000 1.714 119 C HN 0.889 nan 8.230 nan 0.000 0.473 120 N N 1.449 119.636 118.700 -0.855 0.000 2.762 120 N HA 0.403 5.126 4.740 -0.030 0.000 0.252 120 N C -2.106 173.108 175.510 -0.494 0.000 1.269 120 N CA -1.590 51.148 53.050 -0.521 0.000 0.799 120 N CB 1.439 39.793 38.487 -0.222 0.000 1.173 120 N HN 0.470 nan 8.380 nan 0.000 0.516 121 P HA -0.072 nan 4.420 nan 0.000 0.216 121 P C 1.319 178.506 177.300 -0.189 0.000 1.153 121 P CA 1.283 64.235 63.100 -0.248 0.000 0.858 121 P CB 0.194 31.838 31.700 -0.094 0.000 0.789 122 G N -1.106 107.597 108.800 -0.161 0.000 2.450 122 G HA2 -0.195 3.747 3.960 -0.030 0.000 0.220 122 G HA3 -0.195 3.747 3.960 -0.030 0.000 0.220 122 G C 1.283 176.104 174.900 -0.132 0.000 1.130 122 G CA 0.785 45.811 45.100 -0.123 0.000 0.760 122 G HN 0.253 nan 8.290 nan 0.000 0.557 123 S N -0.174 115.433 115.700 -0.154 0.000 2.582 123 S HA 0.292 4.744 4.470 -0.030 0.000 0.234 123 S C 0.712 175.215 174.600 -0.163 0.000 0.961 123 S CA -0.511 57.605 58.200 -0.140 0.000 0.953 123 S CB 0.328 63.463 63.200 -0.109 0.000 0.800 123 S HN 0.312 nan 8.310 nan 0.000 0.471 124 R N 1.736 122.108 120.500 -0.212 0.000 3.516 124 R HA -0.160 4.162 4.340 -0.030 0.000 0.271 124 R C -0.896 175.402 176.300 -0.004 0.000 1.098 124 R CA 0.552 56.531 56.100 -0.201 0.000 0.732 124 R CB -2.376 27.799 30.300 -0.208 0.000 1.152 124 R HN 0.538 nan 8.270 nan 0.000 0.455 125 E N -0.177 119.872 120.200 -0.252 0.000 2.133 125 E HA 0.390 4.722 4.350 -0.030 0.000 0.274 125 E C -0.609 175.672 176.600 -0.531 0.000 0.930 125 E CA -0.417 55.875 56.400 -0.181 0.000 0.770 125 E CB 0.694 30.324 29.700 -0.117 0.000 1.104 125 E HN 0.062 nan 8.360 nan 0.000 0.403 126 F N 4.110 124.152 119.950 0.153 0.000 2.769 126 F HA 0.228 4.734 4.527 -0.035 0.000 0.358 126 F C -1.673 174.178 175.800 0.085 0.000 1.285 126 F CA -1.752 56.315 58.000 0.112 0.000 1.199 126 F CB 1.400 40.523 39.000 0.204 0.000 1.558 126 F HN 0.380 nan 8.300 nan 0.000 0.583 127 P HA -0.181 nan 4.420 nan 0.000 0.222 127 P C 1.358 178.708 177.300 0.083 0.000 1.147 127 P CA 1.196 64.368 63.100 0.120 0.000 0.790 127 P CB 0.307 32.078 31.700 0.117 0.000 0.780 128 A N -0.562 122.301 122.820 0.072 0.000 2.168 128 A HA 0.022 4.325 4.320 -0.030 0.000 0.215 128 A C 2.212 179.771 177.584 -0.040 0.000 1.152 128 A CA 0.862 52.912 52.037 0.021 0.000 0.716 128 A CB -1.114 17.895 19.000 0.015 0.000 0.794 128 A HN 0.080 nan 8.150 nan 0.000 0.465 129 V N 0.611 120.476 119.914 -0.083 0.000 2.326 129 V HA 0.031 4.133 4.120 -0.030 0.000 0.238 129 V C -1.260 174.758 176.094 -0.127 0.000 1.038 129 V CA 1.220 63.379 62.300 -0.234 0.000 1.032 129 V CB -1.014 30.425 31.823 -0.640 0.000 0.675 129 V HN 0.513 nan 8.190 nan 0.000 0.467 130 P HA 0.407 nan 4.420 nan 0.000 0.293 130 P C -1.995 175.387 177.300 0.137 0.000 1.291 130 P CA -0.162 62.966 63.100 0.048 0.000 0.867 130 P CB 1.653 33.427 31.700 0.124 0.000 1.074 131 Y N -0.687 119.787 120.300 0.291 0.000 2.536 131 Y HA 0.544 5.083 4.550 -0.018 0.000 0.347 131 Y C 0.600 176.703 175.900 0.338 0.000 1.000 131 Y CA -0.535 57.756 58.100 0.318 0.000 1.051 131 Y CB 2.504 41.136 38.460 0.285 0.000 1.259 131 Y HN 0.338 nan 8.280 nan 0.000 0.468 132 S N -0.393 115.584 115.700 0.461 0.000 2.732 132 S HA 0.628 5.080 4.470 -0.030 0.000 0.293 132 S C 0.782 175.568 174.600 0.311 0.000 1.159 132 S CA -0.218 58.151 58.200 0.282 0.000 0.847 132 S CB 1.514 64.749 63.200 0.058 0.000 1.169 132 S HN 0.801 nan 8.310 nan 0.000 0.501 133 A N 0.253 123.097 122.820 0.040 0.000 1.940 133 A HA -0.169 4.133 4.320 -0.030 0.000 0.221 133 A C 1.469 179.214 177.584 0.269 0.000 1.190 133 A CA 1.846 53.895 52.037 0.020 0.000 0.647 133 A CB -0.959 17.779 19.000 -0.437 0.000 0.821 133 A HN 0.879 nan 8.150 nan 0.000 0.457 134 W N -0.324 121.079 121.300 0.172 0.000 2.825 134 W HA -0.007 4.671 4.660 0.029 0.000 0.243 134 W C 0.693 177.249 176.519 0.062 0.000 1.293 134 W CA -0.075 57.331 57.345 0.102 0.000 1.403 134 W CB 0.121 29.609 29.460 0.047 0.000 1.134 134 W HN 0.291 nan 8.180 nan 0.000 0.666 135 D N -0.581 119.959 120.400 0.235 0.000 2.328 135 D HA 0.084 4.706 4.640 -0.030 0.000 0.221 135 D C -0.210 175.786 176.300 -0.506 0.000 1.072 135 D CA 0.570 54.496 54.000 -0.124 0.000 0.850 135 D CB -0.108 40.551 40.800 -0.234 0.000 0.922 135 D HN 0.036 nan 8.370 nan 0.000 0.516 136 F N -0.022 119.974 119.950 0.077 0.000 2.618 136 F HA 0.322 4.824 4.527 -0.042 0.000 0.332 136 F C 1.377 177.234 175.800 0.095 0.000 1.061 136 F CA -1.066 56.963 58.000 0.048 0.000 0.974 136 F CB 0.859 39.889 39.000 0.050 0.000 1.310 136 F HN -0.390 nan 8.300 nan 0.000 0.491 137 N N 0.629 119.500 118.700 0.286 0.000 2.314 137 N HA -0.031 4.691 4.740 -0.030 0.000 0.200 137 N C 0.791 176.411 175.510 0.183 0.000 1.135 137 N CA 0.323 53.495 53.050 0.203 0.000 0.835 137 N CB -0.271 38.323 38.487 0.178 0.000 0.989 137 N HN 0.562 nan 8.380 nan 0.000 0.478 138 D N 0.264 120.783 120.400 0.198 0.000 2.172 138 D HA -0.153 4.469 4.640 -0.030 0.000 0.196 138 D C 1.698 178.075 176.300 0.127 0.000 0.999 138 D CA 1.147 55.232 54.000 0.143 0.000 0.856 138 D CB -0.039 40.839 40.800 0.129 0.000 0.934 138 D HN 0.349 nan 8.370 nan 0.000 0.453 139 G N 0.566 109.453 108.800 0.145 0.000 2.534 139 G HA2 -0.189 3.753 3.960 -0.030 0.000 0.217 139 G HA3 -0.189 3.753 3.960 -0.030 0.000 0.217 139 G C 1.631 176.580 174.900 0.082 0.000 1.128 139 G CA 0.186 45.350 45.100 0.107 0.000 0.784 139 G HN 0.244 nan 8.290 nan 0.000 0.542 140 K N -0.766 119.695 120.400 0.102 0.000 2.284 140 K HA 0.089 4.391 4.320 -0.030 0.000 0.198 140 K C 0.875 177.539 176.600 0.106 0.000 1.048 140 K CA -0.221 56.129 56.287 0.105 0.000 0.987 140 K CB 0.119 32.707 32.500 0.147 0.000 0.800 140 K HN 0.213 nan 8.250 nan 0.000 0.486 141 c N 2.983 121.645 118.600 0.103 0.000 2.657 141 c HA 0.081 4.634 4.570 -0.030 0.000 0.404 141 c C 1.112 175.238 174.090 0.059 0.000 1.369 141 c CA -0.073 56.310 56.329 0.089 0.000 1.665 141 c CB -0.655 41.901 42.510 0.077 0.000 2.453 141 c HN 0.364 nan 8.230 nan 0.000 0.599 142 K N 2.994 123.426 120.400 0.053 0.000 2.458 142 K HA 0.049 4.351 4.320 -0.030 0.000 0.194 142 K C 1.139 177.751 176.600 0.020 0.000 1.024 142 K CA 0.266 56.568 56.287 0.026 0.000 1.108 142 K CB 0.091 32.595 32.500 0.007 0.000 0.846 142 K HN 0.919 nan 8.250 nan 0.000 0.518 143 T N -3.711 110.857 114.554 0.024 0.000 2.902 143 T HA 0.440 4.773 4.350 -0.030 0.000 0.280 143 T C 1.154 175.862 174.700 0.013 0.000 0.992 143 T CA -0.610 61.499 62.100 0.015 0.000 1.015 143 T CB 1.893 70.768 68.868 0.011 0.000 1.044 143 T HN -0.023 nan 8.240 nan 0.000 0.520 144 A N 0.773 123.599 122.820 0.009 0.000 2.030 144 A HA 0.155 4.458 4.320 -0.030 0.000 0.215 144 A C 2.373 179.960 177.584 0.005 0.000 1.164 144 A CA 0.974 53.015 52.037 0.007 0.000 0.697 144 A CB -0.811 18.192 19.000 0.005 0.000 0.827 144 A HN 1.050 nan 8.150 nan 0.000 0.457 145 S N -2.244 113.457 115.700 0.003 0.000 2.524 145 S HA 0.378 4.830 4.470 -0.030 0.000 0.216 145 S C 1.510 176.109 174.600 -0.001 0.000 0.987 145 S CA 1.086 59.286 58.200 -0.001 0.000 0.909 145 S CB -0.047 63.150 63.200 -0.004 0.000 0.781 145 S HN 1.778 nan 8.310 nan 0.000 0.521 146 G N 0.395 109.198 108.800 0.006 0.000 2.179 146 G HA2 -0.124 3.819 3.960 -0.030 0.000 0.260 146 G HA3 -0.124 3.819 3.960 -0.030 0.000 0.260 146 G C 0.404 175.306 174.900 0.004 0.000 0.977 146 G CA 0.010 45.116 45.100 0.010 0.000 0.641 146 G HN 1.114 nan 8.290 nan 0.000 0.533 147 G N -0.887 107.910 108.800 -0.005 0.000 2.601 147 G HA2 0.665 4.607 3.960 -0.030 0.000 0.317 147 G HA3 0.665 4.607 3.960 -0.030 0.000 0.317 147 G C -0.023 174.865 174.900 -0.019 0.000 1.246 147 G CA -1.016 44.075 45.100 -0.015 0.000 1.012 147 G HN 0.592 nan 8.290 nan 0.000 0.494 148 I N 0.568 121.117 120.570 -0.034 0.000 2.396 148 I HA 0.137 4.289 4.170 -0.030 0.000 0.289 148 I C 0.735 176.830 176.117 -0.036 0.000 1.056 148 I CA 0.188 61.440 61.300 -0.079 0.000 1.365 148 I CB 1.278 39.175 38.000 -0.173 0.000 1.407 148 I HN 0.681 nan 8.210 nan 0.000 0.509 149 E N 3.002 123.182 120.200 -0.034 0.000 2.447 149 E HA 0.082 4.414 4.350 -0.030 0.000 0.204 149 E C 0.223 176.840 176.600 0.027 0.000 0.977 149 E CA 0.098 56.503 56.400 0.008 0.000 0.950 149 E CB 0.845 30.549 29.700 0.008 0.000 0.975 149 E HN 0.515 nan 8.360 nan 0.000 0.496 150 S N -0.534 115.158 115.700 -0.015 0.000 2.668 150 S HA 0.237 4.689 4.470 -0.030 0.000 0.277 150 S C -0.780 173.794 174.600 -0.043 0.000 1.170 150 S CA -0.615 57.601 58.200 0.027 0.000 0.994 150 S CB 0.461 63.677 63.200 0.026 0.000 1.051 150 S HN 0.147 nan 8.310 nan 0.000 0.484 151 Y N 3.294 123.596 120.300 0.004 0.000 2.502 151 Y HA 0.250 4.785 4.550 -0.025 0.000 0.295 151 Y C 1.633 177.524 175.900 -0.014 0.000 1.193 151 Y CA 0.044 58.136 58.100 -0.013 0.000 1.295 151 Y CB 0.211 38.658 38.460 -0.022 0.000 1.059 151 Y HN 0.584 nan 8.280 nan 0.000 0.514 152 N N -0.178 118.570 118.700 0.080 0.000 2.230 152 N HA -0.031 4.691 4.740 -0.030 0.000 0.202 152 N C -0.634 174.895 175.510 0.032 0.000 1.119 152 N CA 0.406 53.489 53.050 0.055 0.000 0.851 152 N CB 0.310 38.829 38.487 0.054 0.000 0.990 152 N HN 0.185 nan 8.380 nan 0.000 0.497 153 D N 0.145 120.548 120.400 0.005 0.000 2.464 153 D HA 0.296 4.918 4.640 -0.030 0.000 0.243 153 D C -1.921 174.371 176.300 -0.013 0.000 1.104 153 D CA -2.185 51.831 54.000 0.027 0.000 0.883 153 D CB 1.807 42.631 40.800 0.039 0.000 1.050 153 D HN -0.114 nan 8.370 nan 0.000 0.524 154 P HA -0.146 nan 4.420 nan 0.000 0.217 154 P C 0.872 178.050 177.300 -0.203 0.000 1.148 154 P CA 1.062 64.061 63.100 -0.169 0.000 0.828 154 P CB 0.082 31.674 31.700 -0.179 0.000 0.783 155 Y N 0.390 120.705 120.300 0.025 0.000 2.224 155 Y HA -0.219 4.305 4.550 -0.044 0.000 0.289 155 Y C 2.629 178.552 175.900 0.039 0.000 1.146 155 Y CA 1.461 59.650 58.100 0.149 0.000 1.182 155 Y CB -0.906 37.678 38.460 0.207 0.000 0.983 155 Y HN 0.141 nan 8.280 nan 0.000 0.524 156 Q N -0.797 119.070 119.800 0.111 0.000 2.187 156 Q HA -0.096 4.226 4.340 -0.030 0.000 0.199 156 Q C 2.265 178.218 176.000 -0.080 0.000 0.957 156 Q CA 1.408 57.225 55.803 0.023 0.000 0.857 156 Q CB -0.870 27.858 28.738 -0.016 0.000 0.929 156 Q HN 0.402 nan 8.270 nan 0.000 0.453 157 V N 1.000 120.799 119.914 -0.193 0.000 2.490 157 V HA -0.208 3.894 4.120 -0.030 0.000 0.250 157 V C 1.813 177.834 176.094 -0.123 0.000 1.061 157 V CA 1.828 63.971 62.300 -0.260 0.000 1.064 157 V CB -0.172 31.403 31.823 -0.414 0.000 0.670 157 V HN 0.219 nan 8.190 nan 0.000 0.461 158 R N 0.085 120.441 120.500 -0.241 0.000 2.156 158 R HA 0.123 4.446 4.340 -0.030 0.000 0.207 158 R C 1.687 177.986 176.300 -0.001 0.000 1.040 158 R CA 1.312 57.243 56.100 -0.282 0.000 1.013 158 R CB -0.282 29.432 30.300 -0.977 0.000 0.931 158 R HN 0.527 nan 8.270 nan 0.000 0.465 159 D N -1.373 119.086 120.400 0.099 0.000 2.392 159 D HA 0.112 4.734 4.640 -0.030 0.000 0.206 159 D C 0.141 176.518 176.300 0.129 0.000 1.046 159 D CA 0.220 54.332 54.000 0.186 0.000 0.865 159 D CB 0.240 41.212 40.800 0.287 0.000 0.969 159 D HN 0.054 nan 8.370 nan 0.000 0.509 160 c N 0.934 119.582 118.600 0.080 0.000 2.345 160 c HA 0.396 4.948 4.570 -0.030 0.000 0.369 160 c C 0.584 174.690 174.090 0.027 0.000 1.273 160 c CA -0.816 55.543 56.329 0.050 0.000 2.310 160 c CB 0.861 43.383 42.510 0.020 0.000 2.219 160 c HN 0.151 nan 8.230 nan 0.000 0.587 161 Q N 0.859 120.661 119.800 0.004 0.000 2.286 161 Q HA 0.357 4.679 4.340 -0.030 0.000 0.257 161 Q C -0.618 175.329 176.000 -0.088 0.000 0.941 161 Q CA 0.031 55.815 55.803 -0.032 0.000 0.912 161 Q CB 0.769 29.488 28.738 -0.032 0.000 1.192 161 Q HN 0.544 nan 8.270 nan 0.000 0.410 162 L N 4.634 125.754 121.223 -0.172 0.000 2.315 162 L HA 0.079 4.401 4.340 -0.030 0.000 0.283 162 L C 0.335 177.067 176.870 -0.230 0.000 1.089 162 L CA -0.332 54.348 54.840 -0.267 0.000 0.833 162 L CB 0.525 42.272 42.059 -0.520 0.000 1.170 162 L HN 0.804 nan 8.230 nan 0.000 0.442 163 V N 2.330 122.149 119.914 -0.159 0.000 5.043 163 V HA -0.282 3.820 4.120 -0.030 0.000 0.267 163 V C 0.963 176.962 176.094 -0.158 0.000 0.597 163 V CA 0.990 63.194 62.300 -0.160 0.000 0.703 163 V CB -2.725 28.970 31.823 -0.214 0.000 0.558 163 V HN 1.440 nan 8.190 nan 0.000 1.038 164 G N -0.952 107.776 108.800 -0.120 0.000 2.162 164 G HA2 -0.258 3.684 3.960 -0.030 0.000 0.260 164 G HA3 -0.258 3.684 3.960 -0.030 0.000 0.260 164 G C 0.013 174.857 174.900 -0.094 0.000 0.976 164 G CA 0.253 45.295 45.100 -0.095 0.000 0.655 164 G HN 1.318 nan 8.290 nan 0.000 0.533 165 L N 0.712 121.854 121.223 -0.135 0.000 2.331 165 L HA 0.423 4.745 4.340 -0.030 0.000 0.278 165 L C 1.281 178.136 176.870 -0.026 0.000 1.106 165 L CA -0.849 53.919 54.840 -0.120 0.000 0.824 165 L CB 0.959 42.812 42.059 -0.343 0.000 1.142 165 L HN 0.069 nan 8.230 nan 0.000 0.443 166 L N 3.229 124.466 121.223 0.022 0.000 2.562 166 L HA -0.030 4.292 4.340 -0.030 0.000 0.271 166 L C 0.083 177.111 176.870 0.262 0.000 1.167 166 L CA 0.228 55.095 54.840 0.044 0.000 0.917 166 L CB -0.036 41.923 42.059 -0.168 0.000 1.187 166 L HN 0.550 nan 8.230 nan 0.000 0.482 167 D N 3.357 123.920 120.400 0.272 0.000 2.316 167 D HA 0.266 4.888 4.640 -0.030 0.000 0.245 167 D C -0.373 176.084 176.300 0.262 0.000 1.171 167 D CA -0.517 53.634 54.000 0.251 0.000 0.856 167 D CB 0.815 41.712 40.800 0.162 0.000 1.090 167 D HN 0.099 nan 8.370 nan 0.000 0.476 168 L N 2.808 124.072 121.223 0.069 0.000 2.456 168 L HA 0.297 4.619 4.340 -0.030 0.000 0.272 168 L C 0.434 177.239 176.870 -0.109 0.000 1.189 168 L CA -0.322 54.378 54.840 -0.232 0.000 0.846 168 L CB 0.407 42.272 42.059 -0.324 0.000 1.111 168 L HN 0.536 nan 8.230 nan 0.000 0.475 169 A N 4.767 127.485 122.820 -0.171 0.000 2.915 169 A HA 0.240 4.542 4.320 -0.030 0.000 0.292 169 A C 1.049 178.622 177.584 -0.019 0.000 1.632 169 A CA -0.338 51.683 52.037 -0.026 0.000 1.337 169 A CB -0.668 18.330 19.000 -0.003 0.000 1.111 169 A HN 0.697 nan 8.150 nan 0.000 0.569 170 L N 1.155 122.394 121.223 0.026 0.000 2.549 170 L HA -0.101 4.221 4.340 -0.030 0.000 0.229 170 L C 2.574 179.472 176.870 0.047 0.000 1.158 170 L CA 1.581 56.444 54.840 0.038 0.000 0.842 170 L CB -0.170 41.936 42.059 0.078 0.000 0.952 170 L HN 0.823 nan 8.230 nan 0.000 0.452 171 E N -0.090 120.136 120.200 0.043 0.000 2.435 171 E HA -0.099 4.234 4.350 -0.030 0.000 0.195 171 E C 0.288 176.898 176.600 0.016 0.000 1.029 171 E CA 0.213 56.621 56.400 0.014 0.000 0.865 171 E CB -0.033 29.655 29.700 -0.021 0.000 0.833 171 E HN 0.325 nan 8.360 nan 0.000 0.510 172 K N 1.552 121.970 120.400 0.031 0.000 2.276 172 K HA 0.043 4.345 4.320 -0.030 0.000 0.283 172 K C 0.172 176.813 176.600 0.069 0.000 1.044 172 K CA 0.082 56.404 56.287 0.057 0.000 0.944 172 K CB 1.137 33.691 32.500 0.090 0.000 1.012 172 K HN -0.109 nan 8.250 nan 0.000 0.472 173 D N 1.853 122.296 120.400 0.071 0.000 2.182 173 D HA -0.235 4.387 4.640 -0.030 0.000 0.201 173 D C 1.429 177.785 176.300 0.094 0.000 0.986 173 D CA 1.352 55.390 54.000 0.063 0.000 0.847 173 D CB 0.070 40.904 40.800 0.057 0.000 0.942 173 D HN 0.624 nan 8.370 nan 0.000 0.467 174 Y N 0.158 120.482 120.300 0.041 0.000 2.181 174 Y HA -0.170 4.359 4.550 -0.035 0.000 0.288 174 Y C 2.036 177.996 175.900 0.098 0.000 1.146 174 Y CA 1.342 59.483 58.100 0.068 0.000 1.164 174 Y CB -0.414 38.099 38.460 0.090 0.000 0.982 174 Y HN -0.083 nan 8.280 nan 0.000 0.515 175 V N 0.496 120.485 119.914 0.125 0.000 2.307 175 V HA -0.272 3.830 4.120 -0.030 0.000 0.245 175 V C 2.387 178.474 176.094 -0.013 0.000 1.045 175 V CA 2.194 64.537 62.300 0.073 0.000 1.024 175 V CB -0.593 31.241 31.823 0.018 0.000 0.651 175 V HN 0.286 nan 8.190 nan 0.000 0.449 176 R N 0.040 120.528 120.500 -0.021 0.000 2.105 176 R HA -0.143 4.179 4.340 -0.030 0.000 0.239 176 R C 2.489 178.733 176.300 -0.094 0.000 1.135 176 R CA 1.782 57.853 56.100 -0.048 0.000 0.967 176 R CB -0.378 29.907 30.300 -0.026 0.000 0.861 176 R HN 0.459 nan 8.270 nan 0.000 0.442 177 S N 0.044 115.677 115.700 -0.112 0.000 2.414 177 S HA -0.069 4.384 4.470 -0.030 0.000 0.227 177 S C 1.679 176.158 174.600 -0.200 0.000 1.022 177 S CA 0.783 58.895 58.200 -0.146 0.000 0.958 177 S CB -0.014 63.111 63.200 -0.124 0.000 0.797 177 S HN 0.161 nan 8.310 nan 0.000 0.493 178 M N 1.337 120.783 119.600 -0.257 0.000 2.175 178 M HA 0.116 4.578 4.480 -0.030 0.000 0.264 178 M C 1.654 177.801 176.300 -0.255 0.000 1.063 178 M CA 1.329 56.479 55.300 -0.250 0.000 1.119 178 M CB -0.376 32.057 32.600 -0.278 0.000 1.377 178 M HN 0.230 nan 8.290 nan 0.000 0.415 179 I N -0.611 119.826 120.570 -0.223 0.000 2.252 179 I HA -0.253 3.900 4.170 -0.030 0.000 0.245 179 I C 2.336 178.280 176.117 -0.288 0.000 1.102 179 I CA 1.237 62.343 61.300 -0.323 0.000 1.385 179 I CB -0.576 37.312 38.000 -0.187 0.000 1.064 179 I HN 0.311 nan 8.210 nan 0.000 0.414 180 A N 0.173 122.853 122.820 -0.234 0.000 1.969 180 A HA -0.215 4.088 4.320 -0.030 0.000 0.218 180 A C 1.913 179.350 177.584 -0.244 0.000 1.169 180 A CA 1.838 53.725 52.037 -0.249 0.000 0.635 180 A CB -0.499 18.376 19.000 -0.208 0.000 0.810 180 A HN 0.331 nan 8.150 nan 0.000 0.445 181 D N -1.609 118.675 120.400 -0.194 0.000 2.144 181 D HA -0.148 4.474 4.640 -0.030 0.000 0.200 181 D C 1.633 177.869 176.300 -0.107 0.000 0.978 181 D CA 1.477 55.395 54.000 -0.137 0.000 0.833 181 D CB -0.430 40.312 40.800 -0.097 0.000 0.961 181 D HN 0.712 nan 8.370 nan 0.000 0.470 182 Y N 1.379 121.489 120.300 -0.317 0.000 2.114 182 Y HA -0.182 4.350 4.550 -0.030 0.000 0.284 182 Y C 2.188 177.929 175.900 -0.264 0.000 1.143 182 Y CA 1.301 59.207 58.100 -0.324 0.000 1.135 182 Y CB -0.243 37.827 38.460 -0.650 0.000 0.980 182 Y HN -0.122 nan 8.280 nan 0.000 0.499 183 L N 0.572 121.464 121.223 -0.552 0.000 2.083 183 L HA -0.242 4.080 4.340 -0.030 0.000 0.209 183 L C 2.077 178.790 176.870 -0.261 0.000 1.083 183 L CA 1.173 55.619 54.840 -0.657 0.000 0.752 183 L CB -0.704 40.832 42.059 -0.872 0.000 0.899 183 L HN 0.323 nan 8.230 nan 0.000 0.433 184 N N 0.339 118.900 118.700 -0.233 0.000 2.244 184 N HA -0.170 4.552 4.740 -0.030 0.000 0.183 184 N C 1.774 177.271 175.510 -0.021 0.000 1.016 184 N CA 0.990 53.952 53.050 -0.147 0.000 0.866 184 N CB -0.064 38.230 38.487 -0.323 0.000 0.980 184 N HN 0.353 nan 8.380 nan 0.000 0.430 185 K N 0.471 120.845 120.400 -0.044 0.000 2.026 185 K HA -0.079 4.223 4.320 -0.030 0.000 0.208 185 K C 1.610 178.227 176.600 0.030 0.000 1.048 185 K CA 0.775 57.072 56.287 0.017 0.000 0.929 185 K CB 0.002 32.517 32.500 0.026 0.000 0.713 185 K HN -0.072 nan 8.250 nan 0.000 0.439 186 L N 1.592 122.796 121.223 -0.032 0.000 2.046 186 L HA -0.134 4.189 4.340 -0.030 0.000 0.208 186 L C 2.202 179.120 176.870 0.081 0.000 1.077 186 L CA 1.479 56.342 54.840 0.038 0.000 0.747 186 L CB -0.701 41.362 42.059 0.006 0.000 0.896 186 L HN 0.274 nan 8.230 nan 0.000 0.432 187 I N -0.556 120.071 120.570 0.095 0.000 2.226 187 I HA -0.309 3.844 4.170 -0.030 0.000 0.245 187 I C 2.078 178.262 176.117 0.112 0.000 1.100 187 I CA 1.172 62.514 61.300 0.070 0.000 1.374 187 I CB -0.337 37.716 38.000 0.088 0.000 1.057 187 I HN 0.244 nan 8.210 nan 0.000 0.413 188 D N 0.847 121.326 120.400 0.131 0.000 2.144 188 D HA -0.139 4.483 4.640 -0.030 0.000 0.199 188 D C 2.203 178.615 176.300 0.187 0.000 0.984 188 D CA 1.314 55.406 54.000 0.154 0.000 0.834 188 D CB -0.148 40.731 40.800 0.131 0.000 0.955 188 D HN 0.357 nan 8.370 nan 0.000 0.465 189 I N -0.408 120.256 120.570 0.158 0.000 2.493 189 I HA -0.102 4.050 4.170 -0.030 0.000 0.254 189 I C 1.642 177.825 176.117 0.109 0.000 1.160 189 I CA 1.191 62.583 61.300 0.152 0.000 1.445 189 I CB 0.060 38.158 38.000 0.165 0.000 1.086 189 I HN 0.154 nan 8.210 nan 0.000 0.433 190 G N 0.058 108.922 108.800 0.106 0.000 2.198 190 G HA2 -0.156 3.787 3.960 -0.030 0.000 0.156 190 G HA3 -0.156 3.787 3.960 -0.030 0.000 0.156 190 G C 0.187 175.047 174.900 -0.065 0.000 1.012 190 G CA -0.328 44.804 45.100 0.053 0.000 0.692 190 G HN 0.048 nan 8.290 nan 0.000 0.492 191 V N 0.873 120.712 119.914 -0.126 0.000 2.963 191 V HA 0.449 4.552 4.120 -0.030 0.000 0.306 191 V C 1.682 177.556 176.094 -0.367 0.000 1.077 191 V CA 1.160 63.292 62.300 -0.280 0.000 1.124 191 V CB 1.540 33.194 31.823 -0.281 0.000 0.987 191 V HN 0.892 nan 8.190 nan 0.000 0.487 192 A N 2.396 124.911 122.820 -0.509 0.000 2.220 192 A HA 0.673 4.975 4.320 -0.030 0.000 0.211 192 A C 0.878 178.226 177.584 -0.393 0.000 1.176 192 A CA 0.792 52.518 52.037 -0.518 0.000 0.834 192 A CB 0.034 18.790 19.000 -0.406 0.000 0.868 192 A HN 1.390 nan 8.150 nan 0.000 0.488 193 G N -1.926 106.544 108.800 -0.551 0.000 2.317 193 G HA2 0.466 4.408 3.960 -0.030 0.000 0.293 193 G HA3 0.466 4.408 3.960 -0.030 0.000 0.293 193 G C -1.587 172.876 174.900 -0.727 0.000 1.287 193 G CA -0.718 44.152 45.100 -0.383 0.000 0.850 193 G HN 0.249 nan 8.290 nan 0.000 0.515 194 F N -0.526 119.431 119.950 0.012 0.000 2.619 194 F HA 0.671 5.183 4.527 -0.026 0.000 0.308 194 F C 0.189 175.574 175.800 -0.691 0.000 1.097 194 F CA -0.866 57.006 58.000 -0.212 0.000 0.953 194 F CB 2.567 41.439 39.000 -0.214 0.000 1.287 194 F HN 0.504 nan 8.300 nan 0.000 0.446 195 R N 3.105 123.203 120.500 -0.670 0.000 2.221 195 R HA 0.497 4.819 4.340 -0.030 0.000 0.327 195 R C -1.163 174.916 176.300 -0.369 0.000 1.033 195 R CA -0.479 54.959 56.100 -1.102 0.000 0.887 195 R CB 0.458 30.275 30.300 -0.804 0.000 1.057 195 R HN 0.548 nan 8.270 nan 0.000 0.455 196 I N 4.507 124.903 120.570 -0.289 0.000 2.281 196 I HA 0.060 4.212 4.170 -0.030 0.000 0.293 196 I C 0.210 176.298 176.117 -0.049 0.000 1.085 196 I CA -0.509 60.717 61.300 -0.124 0.000 1.257 196 I CB 0.229 38.168 38.000 -0.103 0.000 1.430 196 I HN 0.689 nan 8.210 nan 0.000 0.489 197 D N 5.620 126.036 120.400 0.027 0.000 2.443 197 D HA 0.253 4.875 4.640 -0.030 0.000 0.239 197 D C 0.995 177.362 176.300 0.112 0.000 1.136 197 D CA 0.534 54.604 54.000 0.117 0.000 0.879 197 D CB 0.814 41.760 40.800 0.242 0.000 1.195 197 D HN 0.774 nan 8.370 nan 0.000 0.443 198 A N 2.684 125.592 122.820 0.146 0.000 2.745 198 A HA -0.241 4.061 4.320 -0.030 0.000 0.296 198 A C 1.827 179.495 177.584 0.140 0.000 1.500 198 A CA 1.180 53.347 52.037 0.216 0.000 0.766 198 A CB -2.072 17.109 19.000 0.302 0.000 1.030 198 A HN 0.446 nan 8.150 nan 0.000 0.489 199 S N -0.505 115.186 115.700 -0.015 0.000 2.419 199 S HA -0.163 4.289 4.470 -0.030 0.000 0.233 199 S C 1.854 176.295 174.600 -0.266 0.000 1.016 199 S CA 1.486 59.590 58.200 -0.161 0.000 0.974 199 S CB -0.145 62.854 63.200 -0.335 0.000 0.786 199 S HN 0.873 nan 8.310 nan 0.000 0.492 200 K N 0.713 120.940 120.400 -0.289 0.000 2.280 200 K HA -0.130 4.173 4.320 -0.030 0.000 0.202 200 K C 0.777 177.179 176.600 -0.330 0.000 1.047 200 K CA 1.242 57.350 56.287 -0.300 0.000 0.942 200 K CB -0.126 32.175 32.500 -0.332 0.000 0.739 200 K HN 0.466 nan 8.250 nan 0.000 0.457 201 H N -0.564 118.474 119.070 -0.054 0.000 2.536 201 H HA 0.233 4.769 4.556 -0.033 0.000 0.276 201 H C -0.249 175.018 175.328 -0.103 0.000 1.019 201 H CA 0.053 56.054 56.048 -0.077 0.000 1.159 201 H CB 0.186 29.949 29.762 0.002 0.000 1.373 201 H HN 0.048 nan 8.280 nan 0.000 0.584 202 M N -0.485 119.104 119.600 -0.017 0.000 2.530 202 M HA 0.217 4.679 4.480 -0.030 0.000 0.307 202 M C -1.134 175.138 176.300 -0.047 0.000 1.161 202 M CA -0.849 54.454 55.300 0.005 0.000 0.903 202 M CB 2.279 34.943 32.600 0.107 0.000 1.711 202 M HN 0.135 nan 8.290 nan 0.000 0.451 203 W N 2.208 123.535 121.300 0.045 0.000 2.216 203 W HA 0.232 4.873 4.660 -0.031 0.000 0.326 203 W C -1.755 174.741 176.519 -0.038 0.000 1.319 203 W CA -0.922 56.402 57.345 -0.036 0.000 1.213 203 W CB -0.203 29.213 29.460 -0.073 0.000 1.171 203 W HN 0.485 nan 8.180 nan 0.000 0.557 204 P HA -0.214 nan 4.420 nan 0.000 0.216 204 P C 1.653 178.971 177.300 0.031 0.000 1.154 204 P CA 2.502 65.530 63.100 -0.119 0.000 0.865 204 P CB 0.088 31.573 31.700 -0.358 0.000 0.789 205 G N -1.028 107.808 108.800 0.060 0.000 2.448 205 G HA2 -0.178 3.764 3.960 -0.030 0.000 0.218 205 G HA3 -0.178 3.764 3.960 -0.030 0.000 0.218 205 G C 1.168 176.101 174.900 0.055 0.000 1.135 205 G CA 0.503 45.626 45.100 0.039 0.000 0.784 205 G HN 0.173 nan 8.290 nan 0.000 0.543 206 D N 0.698 121.162 120.400 0.107 0.000 2.123 206 D HA -0.022 4.600 4.640 -0.030 0.000 0.200 206 D C 2.546 178.887 176.300 0.068 0.000 0.976 206 D CA 0.302 54.357 54.000 0.092 0.000 0.831 206 D CB -0.081 40.812 40.800 0.156 0.000 0.974 206 D HN 0.327 nan 8.370 nan 0.000 0.469 207 I N 0.590 121.216 120.570 0.093 0.000 2.179 207 I HA -0.271 3.881 4.170 -0.030 0.000 0.242 207 I C 2.276 178.410 176.117 0.030 0.000 1.088 207 I CA 0.955 62.293 61.300 0.064 0.000 1.357 207 I CB -0.105 37.968 38.000 0.121 0.000 1.051 207 I HN -0.085 nan 8.210 nan 0.000 0.409 208 K N 1.633 122.057 120.400 0.040 0.000 2.103 208 K HA -0.140 4.162 4.320 -0.030 0.000 0.207 208 K C 2.012 178.611 176.600 -0.002 0.000 1.048 208 K CA 1.722 58.019 56.287 0.017 0.000 0.930 208 K CB -0.448 32.066 32.500 0.023 0.000 0.716 208 K HN 0.300 nan 8.250 nan 0.000 0.444 209 A N -0.122 122.698 122.820 0.000 0.000 1.933 209 A HA -0.110 4.192 4.320 -0.030 0.000 0.218 209 A C 2.301 179.866 177.584 -0.032 0.000 1.175 209 A CA 1.854 53.884 52.037 -0.012 0.000 0.628 209 A CB -0.660 18.337 19.000 -0.005 0.000 0.814 209 A HN 0.126 nan 8.150 nan 0.000 0.444 210 V N -0.314 119.575 119.914 -0.041 0.000 2.323 210 V HA -0.198 3.904 4.120 -0.030 0.000 0.244 210 V C 2.455 178.491 176.094 -0.097 0.000 1.041 210 V CA 1.771 64.022 62.300 -0.082 0.000 1.025 210 V CB -0.786 30.978 31.823 -0.098 0.000 0.656 210 V HN 0.483 nan 8.190 nan 0.000 0.451 211 L N 0.155 121.333 121.223 -0.076 0.000 2.079 211 L HA -0.197 4.125 4.340 -0.030 0.000 0.210 211 L C 2.099 178.935 176.870 -0.057 0.000 1.081 211 L CA 1.814 56.611 54.840 -0.071 0.000 0.752 211 L CB -1.120 40.910 42.059 -0.048 0.000 0.896 211 L HN 0.305 nan 8.230 nan 0.000 0.433 212 D N -0.130 120.245 120.400 -0.042 0.000 2.263 212 D HA -0.159 4.464 4.640 -0.030 0.000 0.208 212 D C 2.018 178.298 176.300 -0.033 0.000 0.971 212 D CA 0.951 54.934 54.000 -0.028 0.000 0.867 212 D CB -0.035 40.754 40.800 -0.017 0.000 0.929 212 D HN 0.370 nan 8.370 nan 0.000 0.492 213 K N -0.225 120.137 120.400 -0.063 0.000 2.418 213 K HA 0.119 4.421 4.320 -0.030 0.000 0.195 213 K C 0.616 177.129 176.600 -0.144 0.000 1.035 213 K CA -0.022 56.213 56.287 -0.087 0.000 1.003 213 K CB 0.434 32.868 32.500 -0.111 0.000 0.793 213 K HN 0.116 nan 8.250 nan 0.000 0.494 214 L N 1.540 122.689 121.223 -0.124 0.000 2.397 214 L HA 0.116 4.438 4.340 -0.030 0.000 0.271 214 L C 0.491 177.345 176.870 -0.028 0.000 1.148 214 L CA -0.268 54.486 54.840 -0.143 0.000 0.825 214 L CB 0.326 42.341 42.059 -0.073 0.000 1.117 214 L HN 0.197 nan 8.230 nan 0.000 0.456 215 H N 0.958 120.019 119.070 -0.016 0.000 2.597 215 H HA 0.178 4.717 4.556 -0.028 0.000 0.370 215 H C -0.109 175.207 175.328 -0.019 0.000 1.281 215 H CA -1.020 55.020 56.048 -0.013 0.000 1.422 215 H CB 0.665 30.424 29.762 -0.006 0.000 1.524 215 H HN 0.531 nan 8.280 nan 0.000 0.607 216 N N 0.303 119.070 118.700 0.112 0.000 2.381 216 N HA 0.099 4.821 4.740 -0.030 0.000 0.254 216 N C -0.150 175.362 175.510 0.003 0.000 1.264 216 N CA -0.341 52.725 53.050 0.027 0.000 0.942 216 N CB 0.559 39.054 38.487 0.012 0.000 1.190 216 N HN 0.309 nan 8.380 nan 0.000 0.495 217 L N 0.907 122.074 121.223 -0.094 0.000 2.464 217 L HA 0.095 4.417 4.340 -0.030 0.000 0.264 217 L C 1.179 178.085 176.870 0.060 0.000 1.199 217 L CA -0.456 54.271 54.840 -0.187 0.000 0.818 217 L CB 0.128 41.730 42.059 -0.762 0.000 1.102 217 L HN 0.484 nan 8.230 nan 0.000 0.473 218 N N 0.871 119.701 118.700 0.217 0.000 2.447 218 N HA -0.058 4.664 4.740 -0.030 0.000 0.263 218 N C 0.828 176.527 175.510 0.316 0.000 1.226 218 N CA 0.190 53.416 53.050 0.294 0.000 0.906 218 N CB 1.135 39.879 38.487 0.428 0.000 1.060 218 N HN 0.670 nan 8.380 nan 0.000 0.468 219 T N 0.476 115.100 114.554 0.117 0.000 3.163 219 T HA 0.029 4.361 4.350 -0.030 0.000 0.260 219 T C 1.106 175.755 174.700 -0.085 0.000 1.156 219 T CA 0.239 62.371 62.100 0.053 0.000 1.072 219 T CB -0.012 68.862 68.868 0.011 0.000 0.937 219 T HN 0.354 nan 8.240 nan 0.000 0.528 220 N N 0.182 118.736 118.700 -0.244 0.000 2.409 220 N HA 0.053 4.775 4.740 -0.030 0.000 0.179 220 N C 0.648 175.753 175.510 -0.675 0.000 1.032 220 N CA 0.703 53.385 53.050 -0.613 0.000 0.898 220 N CB -0.015 37.747 38.487 -1.209 0.000 0.971 220 N HN 0.622 nan 8.380 nan 0.000 0.441 221 W N -1.109 120.127 121.300 -0.107 0.000 2.592 221 W HA 0.317 4.959 4.660 -0.030 0.000 0.306 221 W C -0.505 175.628 176.519 -0.643 0.000 0.991 221 W CA -0.165 56.943 57.345 -0.394 0.000 1.430 221 W CB 0.224 29.338 29.460 -0.576 0.000 1.017 221 W HN -0.192 nan 8.180 nan 0.000 0.557 222 F N 0.589 120.624 119.950 0.142 0.000 2.576 222 F HA 0.483 4.993 4.527 -0.028 0.000 0.313 222 F C -2.128 173.691 175.800 0.031 0.000 1.078 222 F CA -2.660 55.386 58.000 0.076 0.000 0.921 222 F CB 0.454 39.495 39.000 0.068 0.000 1.232 222 F HN -0.450 nan 8.300 nan 0.000 0.459 223 P HA 0.094 nan 4.420 nan 0.000 0.268 223 P C 0.196 177.560 177.300 0.107 0.000 1.208 223 P CA 0.162 63.329 63.100 0.113 0.000 0.777 223 P CB 0.779 32.531 31.700 0.087 0.000 0.875 224 A N 3.014 125.870 122.820 0.061 0.000 1.978 224 A HA -0.089 4.213 4.320 -0.030 0.000 0.220 224 A C 1.914 179.520 177.584 0.037 0.000 1.170 224 A CA 1.976 54.040 52.037 0.044 0.000 0.636 224 A CB -1.542 17.471 19.000 0.020 0.000 0.810 224 A HN 0.652 nan 8.150 nan 0.000 0.448 225 G N -0.196 108.626 108.800 0.036 0.000 3.379 225 G HA2 0.351 4.293 3.960 -0.030 0.000 0.253 225 G HA3 0.351 4.293 3.960 -0.030 0.000 0.253 225 G C 0.015 174.928 174.900 0.021 0.000 1.262 225 G CA 0.197 45.312 45.100 0.025 0.000 0.959 225 G HN 0.316 nan 8.290 nan 0.000 0.524 226 S N 1.307 117.020 115.700 0.021 0.000 2.439 226 S HA 0.413 4.865 4.470 -0.030 0.000 0.282 226 S C 0.244 174.810 174.600 -0.057 0.000 1.170 226 S CA -0.679 57.515 58.200 -0.009 0.000 1.054 226 S CB 1.251 64.454 63.200 0.005 0.000 0.956 226 S HN 0.259 nan 8.310 nan 0.000 0.490 227 R N 3.419 123.895 120.500 -0.040 0.000 2.410 227 R HA 0.364 4.686 4.340 -0.030 0.000 0.288 227 R C -2.662 173.601 176.300 -0.060 0.000 1.051 227 R CA -2.635 53.440 56.100 -0.042 0.000 1.021 227 R CB -0.391 29.892 30.300 -0.028 0.000 1.032 227 R HN 0.354 nan 8.270 nan 0.000 0.481 228 P HA -0.024 nan 4.420 nan 0.000 0.266 228 P C -0.291 177.055 177.300 0.077 0.000 1.195 228 P CA 0.084 63.156 63.100 -0.046 0.000 0.768 228 P CB 0.266 31.980 31.700 0.023 0.000 0.838 229 F N 4.105 124.027 119.950 -0.047 0.000 2.495 229 F HA 0.249 4.760 4.527 -0.028 0.000 0.365 229 F C -0.107 175.741 175.800 0.079 0.000 1.090 229 F CA -0.367 57.640 58.000 0.013 0.000 1.235 229 F CB 0.357 39.404 39.000 0.080 0.000 1.119 229 F HN 0.097 nan 8.300 nan 0.000 0.562 230 I N 8.399 128.804 120.570 -0.274 0.000 2.447 230 I HA 0.252 4.404 4.170 -0.030 0.000 0.287 230 I C -0.886 174.991 176.117 -0.400 0.000 1.023 230 I CA -0.734 60.396 61.300 -0.284 0.000 1.083 230 I CB 1.143 39.068 38.000 -0.124 0.000 1.245 230 I HN 0.525 nan 8.210 nan 0.000 0.434 231 F N 3.684 123.313 119.950 -0.535 0.000 2.477 231 F HA 0.687 5.197 4.527 -0.028 0.000 0.335 231 F C -0.250 175.458 175.800 -0.154 0.000 1.130 231 F CA -0.898 56.879 58.000 -0.370 0.000 0.948 231 F CB 1.077 39.820 39.000 -0.429 0.000 1.154 231 F HN 0.347 nan 8.300 nan 0.000 0.439 232 Q N 2.845 122.665 119.800 0.033 0.000 2.274 232 Q HA 0.161 4.483 4.340 -0.030 0.000 0.256 232 Q C -0.472 175.542 176.000 0.024 0.000 0.927 232 Q CA -0.581 55.205 55.803 -0.029 0.000 0.939 232 Q CB 1.940 30.652 28.738 -0.043 0.000 1.201 232 Q HN 0.685 nan 8.270 nan 0.000 0.426 233 E N 3.337 123.547 120.200 0.016 0.000 2.003 233 E HA 0.156 4.489 4.350 -0.030 0.000 0.279 233 E C -1.318 175.315 176.600 0.055 0.000 1.132 233 E CA -0.195 56.285 56.400 0.135 0.000 0.888 233 E CB 0.456 30.247 29.700 0.152 0.000 1.056 233 E HN 0.310 nan 8.360 nan 0.000 0.399 234 V N 7.180 127.153 119.914 0.099 0.000 2.443 234 V HA 0.306 4.408 4.120 -0.030 0.000 0.293 234 V C 0.104 176.252 176.094 0.089 0.000 1.021 234 V CA -0.680 61.588 62.300 -0.053 0.000 0.848 234 V CB 1.466 33.176 31.823 -0.190 0.000 0.998 234 V HN 0.587 nan 8.190 nan 0.000 0.424 235 I N 4.380 124.875 120.570 -0.126 0.000 2.308 235 I HA 0.356 4.508 4.170 -0.030 0.000 0.293 235 I C -0.395 175.648 176.117 -0.122 0.000 1.078 235 I CA 0.277 61.385 61.300 -0.319 0.000 1.292 235 I CB 0.734 38.364 38.000 -0.617 0.000 1.423 235 I HN 0.569 nan 8.210 nan 0.000 0.493 236 D N 7.477 127.885 120.400 0.013 0.000 2.358 236 D HA 0.214 4.836 4.640 -0.030 0.000 0.253 236 D C -0.016 176.320 176.300 0.059 0.000 1.288 236 D CA -0.387 53.631 54.000 0.030 0.000 0.950 236 D CB 1.156 41.994 40.800 0.063 0.000 1.197 236 D HN 0.215 nan 8.370 nan 0.000 0.550 237 L N 2.481 123.720 121.223 0.027 0.000 2.653 237 L HA 0.480 4.803 4.340 -0.030 0.000 0.231 237 L C 1.244 178.147 176.870 0.055 0.000 1.153 237 L CA 0.502 55.373 54.840 0.052 0.000 0.933 237 L CB -1.022 41.060 42.059 0.038 0.000 1.175 237 L HN 0.704 nan 8.230 nan 0.000 0.473 238 G N -0.896 107.932 108.800 0.046 0.000 2.663 238 G HA2 0.149 4.091 3.960 -0.030 0.000 0.686 238 G HA3 0.149 4.091 3.960 -0.030 0.000 0.686 238 G C 0.582 175.498 174.900 0.028 0.000 1.288 238 G CA -0.311 44.816 45.100 0.044 0.000 0.836 238 G HN 0.547 nan 8.290 nan 0.000 0.584 239 G N -0.737 108.079 108.800 0.026 0.000 2.225 239 G HA2 -0.034 3.908 3.960 -0.030 0.000 0.267 239 G HA3 -0.034 3.908 3.960 -0.030 0.000 0.267 239 G C 0.228 175.141 174.900 0.022 0.000 1.024 239 G CA 1.983 47.095 45.100 0.021 0.000 0.784 239 G HN 1.198 nan 8.290 nan 0.000 0.507 240 E N -1.980 118.235 120.200 0.025 0.000 2.433 240 E HA 0.689 5.021 4.350 -0.030 0.000 0.273 240 E C 1.202 177.821 176.600 0.032 0.000 0.950 240 E CA -0.516 55.906 56.400 0.036 0.000 0.796 240 E CB 1.223 30.947 29.700 0.040 0.000 1.330 240 E HN 0.350 nan 8.360 nan 0.000 0.455 241 A N 1.132 123.974 122.820 0.036 0.000 1.898 241 A HA 0.015 4.317 4.320 -0.030 0.000 0.216 241 A C 0.940 178.526 177.584 0.002 0.000 1.181 241 A CA 0.926 52.974 52.037 0.019 0.000 0.620 241 A CB -0.343 18.668 19.000 0.017 0.000 0.819 241 A HN 0.489 nan 8.150 nan 0.000 0.442 242 I N 0.603 121.173 120.570 -0.000 0.000 2.371 242 I HA 0.418 4.570 4.170 -0.030 0.000 0.290 242 I C 0.584 176.713 176.117 0.020 0.000 1.028 242 I CA -0.245 61.052 61.300 -0.006 0.000 1.345 242 I CB 1.288 39.279 38.000 -0.016 0.000 1.407 242 I HN 0.290 nan 8.210 nan 0.000 0.501 243 K N 2.951 123.359 120.400 0.014 0.000 2.156 243 K HA 0.413 4.715 4.320 -0.030 0.000 0.250 243 K C 0.861 177.481 176.600 0.034 0.000 0.955 243 K CA -0.173 56.120 56.287 0.008 0.000 0.855 243 K CB 1.180 33.658 32.500 -0.036 0.000 1.101 243 K HN 0.733 nan 8.250 nan 0.000 0.434 244 S N -0.390 115.329 115.700 0.032 0.000 2.399 244 S HA -0.214 4.238 4.470 -0.030 0.000 0.231 244 S C 2.044 176.465 174.600 -0.299 0.000 1.022 244 S CA 1.838 60.073 58.200 0.058 0.000 0.983 244 S CB -0.651 62.651 63.200 0.171 0.000 0.803 244 S HN 1.230 nan 8.310 nan 0.000 0.480 245 S N 2.158 117.436 115.700 -0.705 0.000 2.440 245 S HA -0.142 4.310 4.470 -0.030 0.000 0.238 245 S C 1.538 175.659 174.600 -0.799 0.000 1.010 245 S CA 1.067 58.338 58.200 -1.547 0.000 0.972 245 S CB -0.694 62.054 63.200 -0.753 0.000 0.774 245 S HN 0.713 nan 8.310 nan 0.000 0.501 246 E N 0.049 120.011 120.200 -0.397 0.000 2.333 246 E HA -0.101 4.231 4.350 -0.030 0.000 0.198 246 E C 0.630 176.948 176.600 -0.470 0.000 1.007 246 E CA 1.069 57.232 56.400 -0.395 0.000 0.845 246 E CB -0.242 29.179 29.700 -0.465 0.000 0.766 246 E HN 0.820 nan 8.360 nan 0.000 0.507 247 Y N -1.727 118.487 120.300 -0.143 0.000 2.467 247 Y HA 0.107 4.638 4.550 -0.032 0.000 0.250 247 Y C 1.173 177.195 175.900 0.204 0.000 1.155 247 Y CA -0.466 57.651 58.100 0.028 0.000 1.249 247 Y CB 0.355 38.845 38.460 0.050 0.000 1.146 247 Y HN -0.015 nan 8.280 nan 0.000 0.524 248 F N -0.097 119.978 119.950 0.207 0.000 2.269 248 F HA -0.058 4.452 4.527 -0.028 0.000 0.301 248 F C 2.264 178.220 175.800 0.260 0.000 1.082 248 F CA 0.959 59.085 58.000 0.210 0.000 1.360 248 F CB -1.177 37.899 39.000 0.127 0.000 1.041 248 F HN 0.100 nan 8.300 nan 0.000 0.512 249 G N -0.753 108.269 108.800 0.368 0.000 2.744 249 G HA2 -0.166 3.776 3.960 -0.030 0.000 0.211 249 G HA3 -0.166 3.776 3.960 -0.030 0.000 0.211 249 G C 1.501 176.535 174.900 0.224 0.000 1.143 249 G CA 0.343 45.616 45.100 0.290 0.000 0.788 249 G HN 0.241 nan 8.290 nan 0.000 0.534 250 N N 0.305 119.133 118.700 0.213 0.000 2.409 250 N HA 0.254 4.976 4.740 -0.030 0.000 0.174 250 N C 1.120 176.622 175.510 -0.014 0.000 1.037 250 N CA 1.001 54.109 53.050 0.097 0.000 0.898 250 N CB 0.927 39.496 38.487 0.137 0.000 1.010 250 N HN 0.435 nan 8.380 nan 0.000 0.445 251 G N -0.426 108.428 108.800 0.090 0.000 2.351 251 G HA2 0.144 4.086 3.960 -0.030 0.000 0.279 251 G HA3 0.144 4.086 3.960 -0.030 0.000 0.279 251 G C -1.342 173.761 174.900 0.339 0.000 1.297 251 G CA -0.967 44.110 45.100 -0.039 0.000 0.886 251 G HN 0.008 nan 8.290 nan 0.000 0.493 252 R N -1.289 119.361 120.500 0.250 0.000 2.726 252 R HA 0.608 4.930 4.340 -0.030 0.000 0.272 252 R C -0.483 175.948 176.300 0.219 0.000 1.097 252 R CA -0.306 55.943 56.100 0.249 0.000 1.198 252 R CB 1.004 31.412 30.300 0.180 0.000 1.114 252 R HN 0.343 nan 8.270 nan 0.000 0.550 253 V N 0.342 120.394 119.914 0.230 0.000 2.789 253 V HA 0.188 4.291 4.120 -0.030 0.000 0.311 253 V C -0.154 176.065 176.094 0.208 0.000 1.073 253 V CA -1.098 61.346 62.300 0.239 0.000 0.921 253 V CB 2.095 34.130 31.823 0.353 0.000 1.009 253 V HN 0.970 nan 8.190 nan 0.000 0.426 254 T N 0.321 115.009 114.554 0.222 0.000 2.829 254 T HA 0.215 4.547 4.350 -0.030 0.000 0.293 254 T C -0.060 174.745 174.700 0.175 0.000 0.970 254 T CA -0.179 62.052 62.100 0.219 0.000 1.168 254 T CB 0.647 69.642 68.868 0.212 0.000 0.911 254 T HN 0.689 nan 8.240 nan 0.000 0.535 255 E N 2.567 122.779 120.200 0.020 0.000 1.986 255 E HA 0.294 4.626 4.350 -0.030 0.000 0.264 255 E C -0.310 176.117 176.600 -0.287 0.000 1.023 255 E CA -1.057 55.300 56.400 -0.072 0.000 0.834 255 E CB -0.625 29.016 29.700 -0.098 0.000 1.111 255 E HN 0.675 nan 8.360 nan 0.000 0.417 256 F N 2.425 122.321 119.950 -0.090 0.000 2.502 256 F HA -0.003 4.506 4.527 -0.030 0.000 0.298 256 F C 1.695 177.373 175.800 -0.202 0.000 1.111 256 F CA 0.719 58.644 58.000 -0.126 0.000 1.445 256 F CB 0.161 39.185 39.000 0.041 0.000 1.081 256 F HN 0.375 nan 8.300 nan 0.000 0.558 257 K N -0.926 119.408 120.400 -0.110 0.000 2.280 257 K HA -0.221 4.081 4.320 -0.030 0.000 0.202 257 K C 1.718 178.044 176.600 -0.456 0.000 1.047 257 K CA 1.151 57.309 56.287 -0.215 0.000 0.942 257 K CB -0.384 31.958 32.500 -0.263 0.000 0.739 257 K HN 0.278 nan 8.250 nan 0.000 0.457 258 Y N 1.293 121.092 120.300 -0.837 0.000 2.089 258 Y HA -0.195 4.337 4.550 -0.030 0.000 0.282 258 Y C 2.444 178.209 175.900 -0.226 0.000 1.139 258 Y CA 1.998 59.657 58.100 -0.734 0.000 1.123 258 Y CB -0.700 37.353 38.460 -0.679 0.000 0.980 258 Y HN 0.035 nan 8.280 nan 0.000 0.493 259 G N -0.681 108.075 108.800 -0.072 0.000 2.422 259 G HA2 -0.189 3.753 3.960 -0.030 0.000 0.218 259 G HA3 -0.189 3.753 3.960 -0.030 0.000 0.218 259 G C 1.754 176.656 174.900 0.004 0.000 1.140 259 G CA 0.823 45.910 45.100 -0.022 0.000 0.775 259 G HN 0.611 nan 8.290 nan 0.000 0.545 260 A N 0.821 123.654 122.820 0.022 0.000 1.873 260 A HA 0.036 4.338 4.320 -0.030 0.000 0.215 260 A C 2.394 180.028 177.584 0.083 0.000 1.186 260 A CA 1.765 53.846 52.037 0.074 0.000 0.616 260 A CB -0.238 18.823 19.000 0.101 0.000 0.823 260 A HN 0.195 nan 8.150 nan 0.000 0.442 261 K N -0.340 120.132 120.400 0.120 0.000 2.062 261 K HA 0.069 4.371 4.320 -0.030 0.000 0.205 261 K C 1.978 178.589 176.600 0.020 0.000 1.051 261 K CA 0.740 57.158 56.287 0.217 0.000 0.941 261 K CB -0.721 32.069 32.500 0.483 0.000 0.719 261 K HN 0.506 nan 8.250 nan 0.000 0.440 262 L N 0.490 121.661 121.223 -0.086 0.000 2.083 262 L HA -0.121 4.201 4.340 -0.030 0.000 0.209 262 L C 2.211 178.884 176.870 -0.328 0.000 1.083 262 L CA 1.571 56.151 54.840 -0.434 0.000 0.752 262 L CB -0.725 41.054 42.059 -0.466 0.000 0.899 262 L HN 0.260 nan 8.230 nan 0.000 0.433 263 G N -1.371 107.320 108.800 -0.182 0.000 2.418 263 G HA2 -0.244 3.698 3.960 -0.030 0.000 0.217 263 G HA3 -0.244 3.698 3.960 -0.030 0.000 0.217 263 G C 1.460 176.198 174.900 -0.269 0.000 1.158 263 G CA 1.158 46.140 45.100 -0.197 0.000 0.771 263 G HN 0.321 nan 8.290 nan 0.000 0.545 264 T N 0.782 115.250 114.554 -0.144 0.000 2.746 264 T HA -0.092 4.240 4.350 -0.030 0.000 0.267 264 T C 2.549 177.180 174.700 -0.116 0.000 1.039 264 T CA 1.195 63.250 62.100 -0.074 0.000 1.142 264 T CB -0.203 68.737 68.868 0.119 0.000 0.866 264 T HN 0.067 nan 8.240 nan 0.000 0.444 265 V N 1.123 120.945 119.914 -0.154 0.000 2.307 265 V HA -0.118 3.984 4.120 -0.030 0.000 0.245 265 V C 2.656 178.564 176.094 -0.311 0.000 1.045 265 V CA 1.256 63.431 62.300 -0.209 0.000 1.024 265 V CB -0.616 30.995 31.823 -0.354 0.000 0.651 265 V HN 0.300 nan 8.190 nan 0.000 0.449 266 V N -0.056 119.626 119.914 -0.386 0.000 2.515 266 V HA -0.207 3.895 4.120 -0.030 0.000 0.250 266 V C 2.439 178.339 176.094 -0.324 0.000 1.058 266 V CA 1.817 63.892 62.300 -0.375 0.000 1.064 266 V CB -0.791 30.803 31.823 -0.381 0.000 0.675 266 V HN 0.482 nan 8.190 nan 0.000 0.461 267 R N -0.146 120.108 120.500 -0.409 0.000 2.276 267 R HA 0.038 4.360 4.340 -0.030 0.000 0.203 267 R C 0.771 176.887 176.300 -0.307 0.000 1.017 267 R CA 0.160 55.943 56.100 -0.528 0.000 1.010 267 R CB -0.112 29.458 30.300 -1.216 0.000 0.900 267 R HN 0.417 nan 8.270 nan 0.000 0.469 268 K N -0.913 119.378 120.400 -0.181 0.000 3.117 268 K HA -0.161 4.141 4.320 -0.030 0.000 0.269 268 K C -0.927 175.788 176.600 0.191 0.000 1.098 268 K CA 0.394 56.666 56.287 -0.025 0.000 0.785 268 K CB -1.008 31.470 32.500 -0.038 0.000 1.242 268 K HN 0.138 nan 8.250 nan 0.000 0.491 269 W N 0.596 121.881 121.300 -0.024 0.000 2.253 269 W HA 0.297 4.939 4.660 -0.030 0.000 0.348 269 W C 1.536 178.065 176.519 0.017 0.000 1.229 269 W CA -0.749 56.596 57.345 -0.001 0.000 1.335 269 W CB 0.851 30.315 29.460 0.007 0.000 1.165 269 W HN 0.185 nan 8.180 nan 0.000 0.631 270 S N 0.795 116.628 115.700 0.222 0.000 3.521 270 S HA -0.204 4.248 4.470 -0.030 0.000 0.362 270 S C 1.127 175.803 174.600 0.127 0.000 1.044 270 S CA 2.087 60.368 58.200 0.135 0.000 1.091 270 S CB -1.471 61.819 63.200 0.149 0.000 0.908 270 S HN 1.830 nan 8.310 nan 0.000 0.473 271 G N -0.558 108.313 108.800 0.119 0.000 2.155 271 G HA2 -0.279 3.663 3.960 -0.030 0.000 0.257 271 G HA3 -0.279 3.663 3.960 -0.030 0.000 0.257 271 G C -0.254 174.734 174.900 0.147 0.000 0.983 271 G CA 0.598 45.767 45.100 0.115 0.000 0.676 271 G HN 0.716 nan 8.290 nan 0.000 0.528 272 E N 0.351 120.632 120.200 0.135 0.000 2.373 272 E HA 0.533 4.865 4.350 -0.030 0.000 0.263 272 E C 0.489 176.997 176.600 -0.152 0.000 1.073 272 E CA 0.198 56.669 56.400 0.118 0.000 0.894 272 E CB 0.920 30.715 29.700 0.160 0.000 1.008 272 E HN 0.510 nan 8.360 nan 0.000 0.420 273 K N 1.418 121.521 120.400 -0.495 0.000 2.469 273 K HA 0.298 4.600 4.320 -0.030 0.000 0.254 273 K C 0.832 177.143 176.600 -0.482 0.000 0.939 273 K CA -0.583 55.348 56.287 -0.594 0.000 0.812 273 K CB 1.940 33.906 32.500 -0.890 0.000 1.301 273 K HN 0.299 nan 8.250 nan 0.000 0.433 274 M N 1.226 120.611 119.600 -0.358 0.000 2.279 274 M HA -0.179 4.283 4.480 -0.030 0.000 0.264 274 M C 1.673 177.906 176.300 -0.112 0.000 1.062 274 M CA 1.935 57.046 55.300 -0.315 0.000 1.099 274 M CB 0.027 32.426 32.600 -0.335 0.000 1.394 274 M HN 0.763 nan 8.290 nan 0.000 0.426 275 S N -0.814 114.837 115.700 -0.082 0.000 2.469 275 S HA -0.174 4.278 4.470 -0.030 0.000 0.238 275 S C 1.546 176.363 174.600 0.361 0.000 0.998 275 S CA 0.831 59.147 58.200 0.193 0.000 0.957 275 S CB -1.101 62.150 63.200 0.085 0.000 0.764 275 S HN 0.689 nan 8.310 nan 0.000 0.514 276 Y N 1.190 121.563 120.300 0.122 0.000 2.571 276 Y HA 0.193 4.725 4.550 -0.030 0.000 0.294 276 Y C 1.720 177.776 175.900 0.260 0.000 1.141 276 Y CA -0.070 58.130 58.100 0.166 0.000 1.308 276 Y CB -0.306 38.280 38.460 0.209 0.000 1.002 276 Y HN 0.278 nan 8.280 nan 0.000 0.551 277 L N 0.541 121.880 121.223 0.193 0.000 2.610 277 L HA -0.109 4.213 4.340 -0.030 0.000 0.232 277 L C 2.278 178.990 176.870 -0.263 0.000 1.149 277 L CA 0.534 55.302 54.840 -0.119 0.000 0.872 277 L CB -0.334 41.384 42.059 -0.568 0.000 0.992 277 L HN 0.191 nan 8.230 nan 0.000 0.447 278 K N 2.127 122.185 120.400 -0.570 0.000 2.074 278 K HA -0.217 4.085 4.320 -0.030 0.000 0.209 278 K C 1.241 177.489 176.600 -0.587 0.000 1.048 278 K CA 2.041 57.536 56.287 -1.321 0.000 0.926 278 K CB -0.054 31.791 32.500 -1.092 0.000 0.713 278 K HN 0.620 nan 8.250 nan 0.000 0.444 279 N N -0.720 117.851 118.700 -0.214 0.000 2.320 279 N HA -0.028 4.694 4.740 -0.030 0.000 0.237 279 N C -0.214 175.302 175.510 0.011 0.000 1.129 279 N CA -0.749 52.232 53.050 -0.115 0.000 0.854 279 N CB -0.046 38.400 38.487 -0.069 0.000 1.083 279 N HN 0.205 nan 8.380 nan 0.000 0.504 280 W N 1.707 122.766 121.300 -0.403 0.000 2.274 280 W HA 0.173 4.815 4.660 -0.029 0.000 0.345 280 W C 0.684 176.816 176.519 -0.645 0.000 1.265 280 W CA 1.957 58.837 57.345 -0.776 0.000 1.293 280 W CB 0.558 29.507 29.460 -0.853 0.000 1.175 280 W HN 0.496 nan 8.180 nan 0.000 0.577 281 G N 3.576 111.553 108.800 -1.372 0.000 2.545 281 G HA2 -0.305 3.637 3.960 -0.030 0.000 0.211 281 G HA3 -0.305 3.637 3.960 -0.030 0.000 0.211 281 G C 0.332 174.680 174.900 -0.920 0.000 1.167 281 G CA 0.160 44.515 45.100 -1.241 0.000 1.151 281 G HN 0.479 nan 8.290 nan 0.000 0.581 282 E N 0.921 120.898 120.200 -0.370 0.000 2.209 282 E HA 0.091 4.423 4.350 -0.030 0.000 0.196 282 E C 2.474 178.931 176.600 -0.238 0.000 0.993 282 E CA 1.635 57.921 56.400 -0.190 0.000 0.819 282 E CB -0.524 29.162 29.700 -0.024 0.000 0.745 282 E HN 0.837 nan 8.360 nan 0.000 0.477 283 G N -0.656 108.000 108.800 -0.241 0.000 2.509 283 G HA2 -0.195 3.747 3.960 -0.030 0.000 0.218 283 G HA3 -0.195 3.747 3.960 -0.030 0.000 0.218 283 G C 0.423 175.189 174.900 -0.222 0.000 1.124 283 G CA 0.088 45.082 45.100 -0.176 0.000 0.776 283 G HN 0.243 nan 8.290 nan 0.000 0.547 284 W N -0.128 120.741 121.300 -0.719 0.000 3.330 284 W HA 0.441 5.082 4.660 -0.030 0.000 0.348 284 W C 1.601 177.739 176.519 -0.635 0.000 1.205 284 W CA -0.304 56.575 57.345 -0.776 0.000 1.841 284 W CB 0.190 28.893 29.460 -1.262 0.000 1.084 284 W HN 0.273 nan 8.180 nan 0.000 0.665 285 G N -0.532 108.095 108.800 -0.289 0.000 2.141 285 G HA2 -0.286 3.656 3.960 -0.030 0.000 0.242 285 G HA3 -0.286 3.656 3.960 -0.030 0.000 0.242 285 G C 0.289 175.266 174.900 0.129 0.000 0.982 285 G CA -0.543 44.517 45.100 -0.067 0.000 0.662 285 G HN 0.227 nan 8.290 nan 0.000 0.527 286 F N 1.081 120.973 119.950 -0.097 0.000 2.435 286 F HA 0.543 5.052 4.527 -0.029 0.000 0.316 286 F C 1.807 177.651 175.800 0.074 0.000 1.220 286 F CA -0.775 57.186 58.000 -0.065 0.000 1.241 286 F CB 0.410 39.219 39.000 -0.318 0.000 1.234 286 F HN 0.259 nan 8.300 nan 0.000 0.569 287 M N 0.872 120.708 119.600 0.393 0.000 2.167 287 M HA 0.313 4.775 4.480 -0.030 0.000 0.300 287 M C -2.692 173.726 176.300 0.198 0.000 1.171 287 M CA -1.503 53.977 55.300 0.300 0.000 1.171 287 M CB -0.614 32.180 32.600 0.323 0.000 1.396 287 M HN 0.077 nan 8.290 nan 0.000 0.466 288 P HA 0.021 nan 4.420 nan 0.000 0.265 288 P C 0.266 177.474 177.300 -0.154 0.000 1.193 288 P CA 0.087 63.137 63.100 -0.083 0.000 0.765 288 P CB 0.867 32.419 31.700 -0.248 0.000 0.823 289 S N 2.344 117.944 115.700 -0.166 0.000 2.380 289 S HA -0.214 4.238 4.470 -0.030 0.000 0.229 289 S C 1.182 175.550 174.600 -0.386 0.000 1.043 289 S CA 1.849 59.715 58.200 -0.556 0.000 1.038 289 S CB -0.820 62.173 63.200 -0.344 0.000 0.872 289 S HN 0.422 nan 8.310 nan 0.000 0.456 290 D N 0.224 120.464 120.400 -0.266 0.000 2.378 290 D HA 0.058 4.680 4.640 -0.030 0.000 0.227 290 D C 1.627 177.771 176.300 -0.260 0.000 1.012 290 D CA 0.374 54.235 54.000 -0.232 0.000 0.905 290 D CB -0.013 40.647 40.800 -0.233 0.000 0.895 290 D HN 0.312 nan 8.370 nan 0.000 0.532 291 R N -0.130 120.190 120.500 -0.300 0.000 2.404 291 R HA 0.332 4.654 4.340 -0.030 0.000 0.237 291 R C 0.256 176.501 176.300 -0.091 0.000 0.907 291 R CA -0.129 55.820 56.100 -0.251 0.000 1.063 291 R CB 0.621 30.561 30.300 -0.600 0.000 1.134 291 R HN -0.026 nan 8.270 nan 0.000 0.529 292 A N 1.477 124.211 122.820 -0.144 0.000 2.301 292 A HA 0.528 4.830 4.320 -0.030 0.000 0.312 292 A C -0.666 176.888 177.584 -0.049 0.000 1.182 292 A CA -0.456 51.523 52.037 -0.098 0.000 0.826 292 A CB 0.652 19.509 19.000 -0.239 0.000 1.134 292 A HN 0.206 nan 8.150 nan 0.000 0.501 293 L N 4.331 125.559 121.223 0.008 0.000 2.298 293 L HA 0.661 4.983 4.340 -0.030 0.000 0.284 293 L C -0.300 176.566 176.870 -0.007 0.000 1.013 293 L CA -0.443 54.403 54.840 0.010 0.000 0.824 293 L CB 1.526 43.554 42.059 -0.051 0.000 1.221 293 L HN 0.682 nan 8.230 nan 0.000 0.418 294 V N 2.179 122.011 119.914 -0.137 0.000 2.919 294 V HA 0.839 4.941 4.120 -0.030 0.000 0.316 294 V C -0.705 175.274 176.094 -0.191 0.000 1.077 294 V CA -0.719 61.313 62.300 -0.447 0.000 0.977 294 V CB 1.684 32.905 31.823 -1.003 0.000 1.039 294 V HN 0.796 nan 8.190 nan 0.000 0.441 295 F N -0.950 118.766 119.950 -0.390 0.000 2.769 295 F HA 0.710 5.219 4.527 -0.030 0.000 0.313 295 F C -0.098 175.692 175.800 -0.016 0.000 1.146 295 F CA -0.865 57.027 58.000 -0.181 0.000 0.934 295 F CB 0.741 39.644 39.000 -0.162 0.000 1.283 295 F HN 0.253 nan 8.300 nan 0.000 0.443 296 V N 0.052 120.062 119.914 0.159 0.000 2.379 296 V HA 0.046 4.148 4.120 -0.030 0.000 0.243 296 V C 0.126 176.380 176.094 0.266 0.000 1.035 296 V CA 1.984 64.373 62.300 0.149 0.000 1.035 296 V CB -0.453 31.397 31.823 0.045 0.000 0.673 296 V HN 0.911 nan 8.190 nan 0.000 0.457 297 D N -0.582 120.072 120.400 0.423 0.000 2.570 297 D HA 0.309 4.931 4.640 -0.030 0.000 0.244 297 D C -0.989 175.530 176.300 0.365 0.000 1.178 297 D CA -0.642 53.603 54.000 0.407 0.000 0.881 297 D CB 1.711 42.708 40.800 0.328 0.000 1.453 297 D HN 0.272 nan 8.370 nan 0.000 0.447 298 N N -1.905 116.908 118.700 0.188 0.000 2.761 298 N HA 0.156 4.878 4.740 -0.030 0.000 0.283 298 N C 0.743 176.161 175.510 -0.153 0.000 1.377 298 N CA -0.433 52.596 53.050 -0.033 0.000 0.791 298 N CB 0.299 38.636 38.487 -0.251 0.000 1.540 298 N HN 0.643 nan 8.380 nan 0.000 0.539 299 H N -2.351 116.532 119.070 -0.311 0.000 2.456 299 H HA 0.027 4.564 4.556 -0.030 0.000 0.296 299 H C 0.937 175.866 175.328 -0.665 0.000 1.079 299 H CA 1.568 57.168 56.048 -0.747 0.000 1.322 299 H CB 0.123 29.033 29.762 -1.420 0.000 1.388 299 H HN 0.656 nan 8.280 nan 0.000 0.538 300 D N 0.846 120.674 120.400 -0.954 0.000 2.144 300 D HA -0.136 4.486 4.640 -0.030 0.000 0.207 300 D C 1.480 177.607 176.300 -0.289 0.000 0.970 300 D CA 1.188 54.841 54.000 -0.579 0.000 0.853 300 D CB -0.002 40.539 40.800 -0.433 0.000 1.007 300 D HN 0.567 nan 8.370 nan 0.000 0.469 301 N N 0.913 119.524 118.700 -0.149 0.000 2.515 301 N HA -0.167 4.555 4.740 -0.030 0.000 0.185 301 N C 1.631 177.155 175.510 0.023 0.000 1.109 301 N CA 0.598 53.636 53.050 -0.021 0.000 0.903 301 N CB -0.710 37.848 38.487 0.119 0.000 0.969 301 N HN 0.423 nan 8.380 nan 0.000 0.450 302 Q N -0.220 119.578 119.800 -0.004 0.000 2.472 302 Q HA 0.095 4.418 4.340 -0.030 0.000 0.208 302 Q C 1.192 177.293 176.000 0.168 0.000 0.958 302 Q CA 0.413 56.269 55.803 0.088 0.000 0.932 302 Q CB -0.094 28.699 28.738 0.091 0.000 1.007 302 Q HN 0.240 nan 8.270 nan 0.000 0.508 303 R N -0.144 120.390 120.500 0.057 0.000 2.310 303 R HA 0.149 4.471 4.340 -0.030 0.000 0.202 303 R C 0.867 177.267 176.300 0.167 0.000 0.933 303 R CA 0.564 56.747 56.100 0.139 0.000 1.054 303 R CB 0.416 30.707 30.300 -0.015 0.000 0.985 303 R HN 0.556 nan 8.270 nan 0.000 0.489 304 G N 1.084 109.955 108.800 0.118 0.000 2.217 304 G HA2 -0.326 3.616 3.960 -0.030 0.000 0.246 304 G HA3 -0.326 3.616 3.960 -0.030 0.000 0.246 304 G C 0.229 175.253 174.900 0.207 0.000 0.990 304 G CA 0.577 45.787 45.100 0.182 0.000 0.627 304 G HN 0.689 nan 8.290 nan 0.000 0.522 305 H N -1.290 117.850 119.070 0.117 0.000 2.587 305 H HA 0.649 5.187 4.556 -0.030 0.000 0.245 305 H C 0.818 176.179 175.328 0.055 0.000 1.238 305 H CA 0.082 56.181 56.048 0.087 0.000 0.963 305 H CB 0.193 30.007 29.762 0.087 0.000 1.904 305 H HN 0.573 nan 8.280 nan 0.000 0.584 306 G N 0.118 108.892 108.800 -0.045 0.000 3.008 306 G HA2 0.558 4.501 3.960 -0.030 0.000 0.181 306 G HA3 0.558 4.501 3.960 -0.030 0.000 0.181 306 G C -0.507 174.381 174.900 -0.020 0.000 1.309 306 G CA -0.869 44.190 45.100 -0.070 0.000 1.009 306 G HN 0.526 nan 8.290 nan 0.000 0.584 307 A N -1.015 121.771 122.820 -0.057 0.000 2.496 307 A HA 0.507 4.810 4.320 -0.030 0.000 0.278 307 A C 1.340 178.984 177.584 0.100 0.000 1.137 307 A CA 1.260 53.273 52.037 -0.040 0.000 0.805 307 A CB -0.955 17.914 19.000 -0.217 0.000 1.077 307 A HN 2.426 nan 8.150 nan 0.000 0.513 308 G N 1.612 110.464 108.800 0.087 0.000 2.231 308 G HA2 0.186 4.128 3.960 -0.030 0.000 0.206 308 G HA3 0.186 4.128 3.960 -0.030 0.000 0.206 308 G C 1.664 176.644 174.900 0.134 0.000 0.996 308 G CA 0.645 45.818 45.100 0.121 0.000 0.645 308 G HN 2.708 nan 8.290 nan 0.000 0.498 309 G N 0.245 109.118 108.800 0.122 0.000 2.614 309 G HA2 -0.049 3.893 3.960 -0.030 0.000 0.303 309 G HA3 -0.049 3.893 3.960 -0.030 0.000 0.303 309 G C 1.588 176.599 174.900 0.185 0.000 1.270 309 G CA 2.680 47.869 45.100 0.149 0.000 0.988 309 G HN 2.095 nan 8.290 nan 0.000 0.551 310 S N -0.003 115.837 115.700 0.233 0.000 2.555 310 S HA 0.080 4.532 4.470 -0.030 0.000 0.230 310 S C 2.375 177.172 174.600 0.327 0.000 0.978 310 S CA 1.761 60.137 58.200 0.293 0.000 0.934 310 S CB -0.290 63.109 63.200 0.332 0.000 0.766 310 S HN 2.057 nan 8.310 nan 0.000 0.533 311 S N 1.418 117.302 115.700 0.306 0.000 2.453 311 S HA 0.150 4.602 4.470 -0.030 0.000 0.231 311 S C 0.830 175.412 174.600 -0.031 0.000 1.005 311 S CA -0.258 57.987 58.200 0.075 0.000 0.949 311 S CB -0.733 62.560 63.200 0.155 0.000 0.774 311 S HN 0.434 nan 8.310 nan 0.000 0.510 312 I N 3.004 123.617 120.570 0.072 0.000 2.668 312 I HA 0.121 4.273 4.170 -0.030 0.000 0.285 312 I C 0.398 176.559 176.117 0.073 0.000 1.168 312 I CA -0.190 61.161 61.300 0.085 0.000 1.424 312 I CB -0.429 37.652 38.000 0.136 0.000 1.377 312 I HN 0.329 nan 8.210 nan 0.000 0.560 313 L N 6.989 128.271 121.223 0.100 0.000 2.350 313 L HA 0.389 4.712 4.340 -0.030 0.000 0.275 313 L C 0.721 177.745 176.870 0.256 0.000 1.099 313 L CA -0.129 54.810 54.840 0.166 0.000 0.808 313 L CB 1.342 43.526 42.059 0.208 0.000 1.149 313 L HN 0.787 nan 8.230 nan 0.000 0.442 314 T N -1.803 112.770 114.554 0.032 0.000 2.804 314 T HA 0.329 4.661 4.350 -0.030 0.000 0.290 314 T C 0.745 175.042 174.700 -0.671 0.000 1.099 314 T CA -0.636 61.245 62.100 -0.364 0.000 1.011 314 T CB 0.748 69.491 68.868 -0.209 0.000 1.291 314 T HN 0.415 nan 8.240 nan 0.000 0.523 315 F N -1.161 118.344 119.950 -0.741 0.000 2.307 315 F HA 0.172 4.681 4.527 -0.030 0.000 0.301 315 F C 1.603 177.326 175.800 -0.130 0.000 1.076 315 F CA 0.046 57.802 58.000 -0.408 0.000 1.383 315 F CB -0.991 37.787 39.000 -0.370 0.000 1.055 315 F HN 0.553 nan 8.300 nan 0.000 0.526 316 W N 1.399 122.318 121.300 -0.634 0.000 2.525 316 W HA -0.051 4.590 4.660 -0.030 0.000 0.259 316 W C 0.596 177.050 176.519 -0.109 0.000 1.253 316 W CA 0.547 57.688 57.345 -0.340 0.000 1.262 316 W CB -0.112 29.081 29.460 -0.444 0.000 1.122 316 W HN -0.006 nan 8.180 nan 0.000 0.607 317 D N -0.368 120.105 120.400 0.122 0.000 3.008 317 D HA 0.221 4.844 4.640 -0.030 0.000 0.312 317 D C 1.503 177.918 176.300 0.192 0.000 1.361 317 D CA 0.137 54.214 54.000 0.129 0.000 0.858 317 D CB 0.196 41.052 40.800 0.093 0.000 1.098 317 D HN 0.013 nan 8.370 nan 0.000 0.482 318 A N 0.843 123.796 122.820 0.223 0.000 1.940 318 A HA -0.306 3.997 4.320 -0.030 0.000 0.221 318 A C 2.206 179.962 177.584 0.286 0.000 1.190 318 A CA 1.693 53.924 52.037 0.323 0.000 0.647 318 A CB -0.282 18.795 19.000 0.129 0.000 0.821 318 A HN 0.250 nan 8.150 nan 0.000 0.457 319 R N -1.252 119.346 120.500 0.163 0.000 2.070 319 R HA -0.084 4.238 4.340 -0.030 0.000 0.233 319 R C 1.833 178.235 176.300 0.171 0.000 1.137 319 R CA 1.625 57.812 56.100 0.145 0.000 0.945 319 R CB -0.423 29.930 30.300 0.088 0.000 0.845 319 R HN 0.384 nan 8.270 nan 0.000 0.430 320 L N -0.397 120.905 121.223 0.131 0.000 2.240 320 L HA -0.052 4.270 4.340 -0.030 0.000 0.211 320 L C 1.869 178.816 176.870 0.128 0.000 1.106 320 L CA 1.354 56.236 54.840 0.071 0.000 0.793 320 L CB -0.935 41.122 42.059 -0.004 0.000 0.927 320 L HN 0.245 nan 8.230 nan 0.000 0.446 321 Y N 0.705 121.064 120.300 0.099 0.000 2.145 321 Y HA -0.282 4.250 4.550 -0.030 0.000 0.286 321 Y C 2.458 178.467 175.900 0.181 0.000 1.145 321 Y CA 1.789 59.974 58.100 0.143 0.000 1.148 321 Y CB -0.049 38.559 38.460 0.246 0.000 0.981 321 Y HN 0.100 nan 8.280 nan 0.000 0.507 322 K N -0.090 120.520 120.400 0.350 0.000 2.103 322 K HA -0.170 4.132 4.320 -0.030 0.000 0.207 322 K C 2.014 178.663 176.600 0.080 0.000 1.048 322 K CA 1.940 58.419 56.287 0.319 0.000 0.930 322 K CB -0.291 32.510 32.500 0.502 0.000 0.716 322 K HN 0.394 nan 8.250 nan 0.000 0.444 323 I N 0.623 121.160 120.570 -0.055 0.000 2.353 323 I HA -0.215 3.937 4.170 -0.030 0.000 0.248 323 I C 2.480 178.418 176.117 -0.299 0.000 1.119 323 I CA 0.819 61.875 61.300 -0.407 0.000 1.417 323 I CB -0.386 37.474 38.000 -0.234 0.000 1.078 323 I HN 0.125 nan 8.210 nan 0.000 0.421 324 A N 0.700 123.387 122.820 -0.223 0.000 1.873 324 A HA -0.117 4.185 4.320 -0.030 0.000 0.215 324 A C 2.429 179.936 177.584 -0.128 0.000 1.186 324 A CA 1.463 53.365 52.037 -0.226 0.000 0.616 324 A CB -0.888 17.993 19.000 -0.199 0.000 0.823 324 A HN 0.214 nan 8.150 nan 0.000 0.442 325 V N 0.000 119.801 119.914 -0.189 0.000 2.407 325 V HA -0.171 3.931 4.120 -0.030 0.000 0.248 325 V C 2.775 178.867 176.094 -0.004 0.000 1.055 325 V CA 1.901 64.123 62.300 -0.131 0.000 1.049 325 V CB -1.367 30.310 31.823 -0.243 0.000 0.662 325 V HN 0.616 nan 8.190 nan 0.000 0.455 326 G N -1.032 107.766 108.800 -0.003 0.000 2.402 326 G HA2 -0.297 3.645 3.960 -0.030 0.000 0.216 326 G HA3 -0.297 3.645 3.960 -0.030 0.000 0.216 326 G C 1.575 176.548 174.900 0.123 0.000 1.162 326 G CA 0.895 46.024 45.100 0.049 0.000 0.777 326 G HN 0.479 nan 8.290 nan 0.000 0.539 327 F N 0.905 120.864 119.950 0.015 0.000 2.134 327 F HA -0.014 4.495 4.527 -0.030 0.000 0.299 327 F C 2.654 178.551 175.800 0.162 0.000 1.097 327 F CA 2.031 60.052 58.000 0.035 0.000 1.264 327 F CB -0.070 38.640 39.000 -0.484 0.000 1.001 327 F HN 0.161 nan 8.300 nan 0.000 0.479 328 M N -0.189 119.588 119.600 0.295 0.000 2.080 328 M HA -0.218 4.244 4.480 -0.030 0.000 0.260 328 M C 1.733 178.162 176.300 0.213 0.000 1.068 328 M CA 1.734 57.255 55.300 0.369 0.000 1.109 328 M CB -0.331 32.451 32.600 0.304 0.000 1.342 328 M HN 0.150 nan 8.290 nan 0.000 0.405 329 L N 0.207 121.492 121.223 0.102 0.000 2.275 329 L HA -0.059 4.263 4.340 -0.030 0.000 0.215 329 L C 2.629 179.551 176.870 0.087 0.000 1.119 329 L CA 1.583 56.454 54.840 0.052 0.000 0.790 329 L CB -1.879 40.186 42.059 0.009 0.000 0.919 329 L HN 0.470 nan 8.230 nan 0.000 0.443 330 A N -2.173 120.674 122.820 0.046 0.000 2.030 330 A HA -0.075 4.227 4.320 -0.030 0.000 0.215 330 A C 1.243 179.093 177.584 0.444 0.000 1.164 330 A CA 0.156 52.251 52.037 0.096 0.000 0.697 330 A CB -0.374 18.439 19.000 -0.310 0.000 0.827 330 A HN 0.347 nan 8.150 nan 0.000 0.457 331 H N 0.765 120.011 119.070 0.294 0.000 2.582 331 H HA 0.193 4.731 4.556 -0.030 0.000 0.345 331 H C -1.743 173.736 175.328 0.253 0.000 1.104 331 H CA -1.404 54.799 56.048 0.258 0.000 1.390 331 H CB 1.580 31.369 29.762 0.045 0.000 1.461 331 H HN 0.079 nan 8.280 nan 0.000 0.551 332 P HA -0.146 nan 4.420 nan 0.000 0.226 332 P C 0.245 177.663 177.300 0.197 0.000 1.153 332 P CA 0.599 63.755 63.100 0.093 0.000 0.777 332 P CB -0.163 31.540 31.700 0.006 0.000 0.794 333 Y N 2.308 122.816 120.300 0.347 0.000 2.632 333 Y HA 0.319 4.851 4.550 -0.030 0.000 0.329 333 Y C 1.217 177.183 175.900 0.110 0.000 1.174 333 Y CA 1.499 59.739 58.100 0.232 0.000 1.469 333 Y CB -0.402 38.214 38.460 0.260 0.000 1.242 333 Y HN 0.318 nan 8.280 nan 0.000 0.540 334 G N 4.654 113.108 108.800 -0.577 0.000 2.829 334 G HA2 -0.280 3.663 3.960 -0.030 0.000 0.628 334 G HA3 -0.280 3.663 3.960 -0.030 0.000 0.628 334 G C -1.430 173.374 174.900 -0.160 0.000 1.412 334 G CA -0.400 44.418 45.100 -0.469 0.000 0.864 334 G HN 0.892 nan 8.290 nan 0.000 0.544 335 F N 1.838 121.648 119.950 -0.232 0.000 2.415 335 F HA 0.662 5.171 4.527 -0.030 0.000 0.348 335 F C 1.160 176.848 175.800 -0.186 0.000 1.119 335 F CA 0.119 58.010 58.000 -0.181 0.000 1.069 335 F CB 1.569 40.471 39.000 -0.163 0.000 1.124 335 F HN 0.840 nan 8.300 nan 0.000 0.472 336 T N 4.243 118.325 114.554 -0.787 0.000 2.806 336 T HA 0.426 4.759 4.350 -0.030 0.000 0.290 336 T C -0.408 174.021 174.700 -0.451 0.000 0.966 336 T CA -0.883 60.916 62.100 -0.502 0.000 1.060 336 T CB 1.354 70.002 68.868 -0.367 0.000 0.927 336 T HN 0.802 nan 8.240 nan 0.000 0.485 337 R N 2.458 122.841 120.500 -0.195 0.000 2.480 337 R HA 0.624 4.946 4.340 -0.030 0.000 0.306 337 R C -1.455 174.852 176.300 0.011 0.000 0.958 337 R CA -0.683 55.360 56.100 -0.095 0.000 0.861 337 R CB 1.444 31.678 30.300 -0.109 0.000 1.171 337 R HN 0.606 nan 8.270 nan 0.000 0.445 338 V N 4.881 124.828 119.914 0.054 0.000 2.713 338 V HA 0.416 4.518 4.120 -0.030 0.000 0.307 338 V C 0.039 176.226 176.094 0.155 0.000 1.052 338 V CA -0.849 61.522 62.300 0.117 0.000 0.967 338 V CB 1.718 33.636 31.823 0.159 0.000 1.019 338 V HN 0.787 nan 8.190 nan 0.000 0.459 339 M N 3.070 122.786 119.600 0.193 0.000 2.318 339 M HA 0.553 5.015 4.480 -0.030 0.000 0.347 339 M C -0.302 176.075 176.300 0.127 0.000 1.175 339 M CA 0.400 55.812 55.300 0.187 0.000 1.075 339 M CB 1.562 34.307 32.600 0.241 0.000 1.614 339 M HN 0.628 nan 8.290 nan 0.000 0.456 340 S N 2.387 118.131 115.700 0.072 0.000 2.647 340 S HA 0.833 5.285 4.470 -0.030 0.000 0.300 340 S C -1.208 173.496 174.600 0.173 0.000 1.129 340 S CA -0.563 57.690 58.200 0.088 0.000 1.029 340 S CB 0.738 63.929 63.200 -0.014 0.000 1.007 340 S HN 0.823 nan 8.310 nan 0.000 0.484 341 S N 2.697 118.474 115.700 0.129 0.000 2.759 341 S HA 0.764 5.216 4.470 -0.030 0.000 0.310 341 S C -1.383 173.336 174.600 0.199 0.000 1.123 341 S CA -0.726 57.561 58.200 0.144 0.000 0.959 341 S CB 0.832 63.995 63.200 -0.061 0.000 1.172 341 S HN 0.761 nan 8.310 nan 0.000 0.539 342 Y N -1.763 118.657 120.300 0.200 0.000 2.509 342 Y HA 0.853 5.385 4.550 -0.030 0.000 0.341 342 Y C -0.061 175.882 175.900 0.072 0.000 1.038 342 Y CA -1.461 56.632 58.100 -0.011 0.000 1.089 342 Y CB 0.039 38.335 38.460 -0.273 0.000 1.241 342 Y HN 0.698 nan 8.280 nan 0.000 0.468 343 R N 1.599 122.187 120.500 0.148 0.000 2.349 343 R HA 0.649 4.971 4.340 -0.030 0.000 0.299 343 R C -1.389 175.202 176.300 0.486 0.000 1.027 343 R CA -0.368 55.843 56.100 0.185 0.000 0.958 343 R CB -0.224 30.048 30.300 -0.046 0.000 1.047 343 R HN 1.047 nan 8.270 nan 0.000 0.468 344 W N -0.301 121.248 121.300 0.414 0.000 2.882 344 W HA 0.706 5.349 4.660 -0.028 0.000 0.345 344 W C -0.031 176.629 176.519 0.236 0.000 1.125 344 W CA -1.092 56.419 57.345 0.277 0.000 1.167 344 W CB 1.600 31.221 29.460 0.267 0.000 1.431 344 W HN 0.755 nan 8.180 nan 0.000 0.543 345 A N 3.717 126.666 122.820 0.215 0.000 2.545 345 A HA 0.344 4.646 4.320 -0.030 0.000 0.297 345 A C 0.302 177.893 177.584 0.011 0.000 1.340 345 A CA -0.476 51.599 52.037 0.064 0.000 1.016 345 A CB -0.472 18.563 19.000 0.057 0.000 1.122 345 A HN 0.663 nan 8.150 nan 0.000 0.537 346 R N 1.716 122.094 120.500 -0.202 0.000 2.594 346 R HA 0.243 4.565 4.340 -0.030 0.000 0.272 346 R C -0.377 175.773 176.300 -0.250 0.000 1.074 346 R CA -0.275 55.639 56.100 -0.311 0.000 1.105 346 R CB 0.495 30.424 30.300 -0.619 0.000 1.008 346 R HN 0.688 nan 8.270 nan 0.000 0.472 347 N N 2.331 120.830 118.700 -0.334 0.000 2.581 347 N HA 0.165 4.887 4.740 -0.030 0.000 0.279 347 N C -1.736 173.619 175.510 -0.259 0.000 1.124 347 N CA -0.406 52.542 53.050 -0.171 0.000 0.833 347 N CB 0.573 39.039 38.487 -0.034 0.000 1.338 347 N HN 0.291 nan 8.380 nan 0.000 0.533 348 F N 2.127 122.082 119.950 0.008 0.000 2.420 348 F HA 0.378 4.887 4.527 -0.030 0.000 0.352 348 F C 0.729 176.543 175.800 0.023 0.000 1.108 348 F CA -0.611 57.397 58.000 0.012 0.000 1.162 348 F CB 1.234 40.220 39.000 -0.022 0.000 1.118 348 F HN 0.158 nan 8.300 nan 0.000 0.510 349 V N 0.551 120.575 119.914 0.184 0.000 2.525 349 V HA 0.444 4.546 4.120 -0.030 0.000 0.299 349 V C -0.073 176.092 176.094 0.119 0.000 1.034 349 V CA -1.236 61.139 62.300 0.124 0.000 0.863 349 V CB 1.211 33.086 31.823 0.087 0.000 0.999 349 V HN 0.931 nan 8.190 nan 0.000 0.423 350 N N 3.556 122.312 118.700 0.094 0.000 2.721 350 N HA -0.224 4.498 4.740 -0.030 0.000 0.249 350 N C 1.146 176.708 175.510 0.086 0.000 1.072 350 N CA 0.743 53.835 53.050 0.070 0.000 0.710 350 N CB -1.039 37.480 38.487 0.053 0.000 0.993 350 N HN 1.939 nan 8.380 nan 0.000 0.547 351 G N -0.604 108.270 108.800 0.124 0.000 2.179 351 G HA2 -0.331 3.611 3.960 -0.030 0.000 0.260 351 G HA3 -0.331 3.611 3.960 -0.030 0.000 0.260 351 G C -0.142 174.929 174.900 0.285 0.000 0.977 351 G CA 0.748 45.930 45.100 0.136 0.000 0.641 351 G HN 0.535 nan 8.290 nan 0.000 0.533 352 E N 0.411 120.784 120.200 0.288 0.000 2.212 352 E HA 0.526 4.859 4.350 -0.030 0.000 0.268 352 E C -0.902 175.775 176.600 0.128 0.000 0.902 352 E CA -0.849 55.702 56.400 0.251 0.000 0.779 352 E CB 1.129 30.899 29.700 0.116 0.000 1.172 352 E HN 0.075 nan 8.360 nan 0.000 0.409 353 D N 3.220 123.594 120.400 -0.043 0.000 2.352 353 D HA 0.014 4.636 4.640 -0.030 0.000 0.245 353 D C 0.718 176.998 176.300 -0.034 0.000 1.224 353 D CA -0.175 53.595 54.000 -0.383 0.000 0.879 353 D CB 1.028 41.617 40.800 -0.353 0.000 1.057 353 D HN 0.274 nan 8.370 nan 0.000 0.491 354 V N 1.689 121.599 119.914 -0.007 0.000 3.623 354 V HA 0.176 4.278 4.120 -0.030 0.000 0.271 354 V C 0.657 176.891 176.094 0.234 0.000 1.248 354 V CA 0.323 62.710 62.300 0.145 0.000 1.156 354 V CB -0.420 31.490 31.823 0.145 0.000 0.870 354 V HN 0.275 nan 8.190 nan 0.000 0.453 355 N N 1.872 120.613 118.700 0.068 0.000 2.238 355 N HA 0.083 4.805 4.740 -0.030 0.000 0.222 355 N C 0.969 176.321 175.510 -0.263 0.000 1.133 355 N CA 0.751 53.705 53.050 -0.160 0.000 0.854 355 N CB 0.142 38.587 38.487 -0.070 0.000 1.041 355 N HN 0.800 nan 8.380 nan 0.000 0.510 356 D N -0.543 119.875 120.400 0.030 0.000 2.378 356 D HA -0.131 4.491 4.640 -0.030 0.000 0.227 356 D C 1.461 177.865 176.300 0.173 0.000 1.012 356 D CA 0.146 54.153 54.000 0.011 0.000 0.905 356 D CB -0.517 40.436 40.800 0.254 0.000 0.895 356 D HN 0.484 nan 8.370 nan 0.000 0.532 357 W N 0.779 122.257 121.300 0.297 0.000 2.770 357 W HA 0.267 4.909 4.660 -0.030 0.000 0.256 357 W C 0.288 176.900 176.519 0.155 0.000 1.291 357 W CA -0.764 56.766 57.345 0.307 0.000 1.396 357 W CB -0.716 28.918 29.460 0.289 0.000 1.114 357 W HN -0.209 nan 8.180 nan 0.000 0.637 358 I N 2.697 122.900 120.570 -0.611 0.000 2.826 358 I HA 0.002 4.154 4.170 -0.030 0.000 0.295 358 I C 1.509 177.670 176.117 0.073 0.000 1.213 358 I CA 0.843 61.812 61.300 -0.551 0.000 1.436 358 I CB 0.044 37.700 38.000 -0.573 0.000 1.348 358 I HN -0.104 nan 8.210 nan 0.000 0.570 359 G N 7.489 116.310 108.800 0.035 0.000 2.563 359 G HA2 0.374 4.316 3.960 -0.030 0.000 0.283 359 G HA3 0.374 4.316 3.960 -0.030 0.000 0.283 359 G C -2.456 172.156 174.900 -0.481 0.000 1.309 359 G CA -0.934 44.170 45.100 0.007 0.000 1.022 359 G HN 0.439 nan 8.290 nan 0.000 0.501 360 P HA 0.136 nan 4.420 nan 0.000 0.268 360 P C -2.496 174.283 177.300 -0.868 0.000 1.208 360 P CA -0.826 61.446 63.100 -1.380 0.000 0.777 360 P CB 0.039 31.290 31.700 -0.748 0.000 0.875 361 P HA -0.035 nan 4.420 nan 0.000 0.263 361 P C -0.498 176.572 177.300 -0.382 0.000 1.175 361 P CA 0.685 63.420 63.100 -0.608 0.000 0.761 361 P CB -0.157 31.079 31.700 -0.773 0.000 0.794 362 N N 0.671 119.228 118.700 -0.239 0.000 2.708 362 N HA 0.313 5.035 4.740 -0.030 0.000 0.257 362 N C -1.323 174.126 175.510 -0.101 0.000 1.373 362 N CA -0.957 52.002 53.050 -0.152 0.000 0.843 362 N CB 1.011 39.412 38.487 -0.143 0.000 1.503 362 N HN 0.041 nan 8.380 nan 0.000 0.504 363 N N 0.805 119.462 118.700 -0.072 0.000 2.564 363 N HA 0.333 5.055 4.740 -0.030 0.000 0.248 363 N C -0.966 174.519 175.510 -0.042 0.000 0.986 363 N CA -0.315 52.705 53.050 -0.050 0.000 0.921 363 N CB 0.428 38.891 38.487 -0.040 0.000 1.136 363 N HN 0.843 nan 8.380 nan 0.000 0.509 364 N N 1.348 120.026 118.700 -0.035 0.000 2.727 364 N HA -0.263 4.459 4.740 -0.030 0.000 0.249 364 N C 0.770 176.260 175.510 -0.034 0.000 1.048 364 N CA 0.476 53.510 53.050 -0.028 0.000 0.714 364 N CB -0.640 37.834 38.487 -0.022 0.000 0.959 364 N HN 0.903 nan 8.380 nan 0.000 0.544 365 G N -1.516 107.257 108.800 -0.045 0.000 2.217 365 G HA2 -0.307 3.635 3.960 -0.030 0.000 0.246 365 G HA3 -0.307 3.635 3.960 -0.030 0.000 0.246 365 G C 0.153 175.016 174.900 -0.062 0.000 0.990 365 G CA 0.277 45.345 45.100 -0.053 0.000 0.627 365 G HN 1.101 nan 8.290 nan 0.000 0.522 366 V N 0.567 120.447 119.914 -0.057 0.000 2.406 366 V HA 0.734 4.837 4.120 -0.030 0.000 0.272 366 V C 0.901 176.955 176.094 -0.067 0.000 1.043 366 V CA -1.346 60.919 62.300 -0.058 0.000 0.915 366 V CB 0.984 32.781 31.823 -0.044 0.000 0.988 366 V HN 0.363 nan 8.190 nan 0.000 0.466 367 I N 5.143 125.669 120.570 -0.073 0.000 2.775 367 I HA 0.089 4.241 4.170 -0.030 0.000 0.290 367 I C 1.067 177.179 176.117 -0.010 0.000 1.203 367 I CA 0.342 61.608 61.300 -0.057 0.000 1.433 367 I CB 0.251 38.228 38.000 -0.038 0.000 1.354 367 I HN 0.687 nan 8.210 nan 0.000 0.579 368 K N 6.216 126.627 120.400 0.019 0.000 2.295 368 K HA 0.112 4.414 4.320 -0.030 0.000 0.270 368 K C 0.148 176.835 176.600 0.144 0.000 1.011 368 K CA -0.452 55.871 56.287 0.060 0.000 0.953 368 K CB 0.530 33.043 32.500 0.022 0.000 0.956 368 K HN 0.582 nan 8.250 nan 0.000 0.477 369 E N 0.468 120.689 120.200 0.035 0.000 2.392 369 E HA 0.105 4.437 4.350 -0.030 0.000 0.259 369 E C -0.706 175.824 176.600 -0.117 0.000 1.108 369 E CA -0.761 55.593 56.400 -0.076 0.000 0.916 369 E CB 0.595 30.252 29.700 -0.072 0.000 0.989 369 E HN 0.051 nan 8.360 nan 0.000 0.432 370 V N 2.618 122.255 119.914 -0.461 0.000 2.408 370 V HA 0.146 4.248 4.120 -0.030 0.000 0.267 370 V C 0.246 176.189 176.094 -0.253 0.000 1.047 370 V CA -0.303 61.616 62.300 -0.635 0.000 0.937 370 V CB 0.559 31.614 31.823 -1.280 0.000 0.999 370 V HN 0.829 nan 8.190 nan 0.000 0.472 371 T N 4.317 118.815 114.554 -0.092 0.000 2.875 371 T HA 0.664 4.997 4.350 -0.030 0.000 0.284 371 T C -0.465 174.212 174.700 -0.039 0.000 0.995 371 T CA -0.729 61.343 62.100 -0.048 0.000 1.060 371 T CB 1.439 70.303 68.868 -0.007 0.000 0.967 371 T HN 0.227 nan 8.240 nan 0.000 0.476 372 I N 2.978 123.531 120.570 -0.029 0.000 2.354 372 I HA 0.364 4.517 4.170 -0.030 0.000 0.292 372 I C 0.333 176.449 176.117 -0.002 0.000 0.989 372 I CA -0.939 60.351 61.300 -0.016 0.000 1.188 372 I CB 0.886 38.880 38.000 -0.010 0.000 1.342 372 I HN 0.789 nan 8.210 nan 0.000 0.457 373 N N 3.104 121.806 118.700 0.003 0.000 2.491 373 N HA 0.531 5.253 4.740 -0.030 0.000 0.279 373 N C 1.069 176.586 175.510 0.012 0.000 1.236 373 N CA -0.530 52.525 53.050 0.008 0.000 0.982 373 N CB 1.096 39.589 38.487 0.011 0.000 1.194 373 N HN 0.648 nan 8.380 nan 0.000 0.582 374 A N 0.319 123.147 122.820 0.012 0.000 1.929 374 A HA -0.145 4.157 4.320 -0.030 0.000 0.216 374 A C 1.226 178.821 177.584 0.018 0.000 1.176 374 A CA 1.457 53.504 52.037 0.015 0.000 0.628 374 A CB -0.583 18.425 19.000 0.012 0.000 0.816 374 A HN 0.849 nan 8.150 nan 0.000 0.444 375 D N -0.468 119.941 120.400 0.016 0.000 2.371 375 D HA -0.075 4.547 4.640 -0.030 0.000 0.234 375 D C 0.949 177.265 176.300 0.027 0.000 1.049 375 D CA 1.387 55.398 54.000 0.018 0.000 0.907 375 D CB -1.204 39.603 40.800 0.011 0.000 0.891 375 D HN 0.735 nan 8.370 nan 0.000 0.531 376 T N -4.760 109.809 114.554 0.024 0.000 5.658 376 T HA -0.263 4.069 4.350 -0.030 0.000 0.271 376 T C 0.457 175.155 174.700 -0.004 0.000 2.170 376 T CA 1.313 63.425 62.100 0.019 0.000 3.657 376 T CB -3.109 65.790 68.868 0.052 0.000 0.929 376 T HN 0.612 nan 8.240 nan 0.000 1.134 377 T N -1.314 113.249 114.554 0.015 0.000 2.824 377 T HA 0.671 5.004 4.350 -0.030 0.000 0.277 377 T C 0.789 175.498 174.700 0.016 0.000 0.975 377 T CA -0.321 61.797 62.100 0.030 0.000 0.966 377 T CB 1.463 70.358 68.868 0.047 0.000 1.054 377 T HN 0.593 nan 8.240 nan 0.000 0.533 378 c N 0.499 119.122 118.600 0.039 0.000 2.397 378 c HA 0.896 5.448 4.570 -0.030 0.000 0.343 378 c C 1.320 175.447 174.090 0.063 0.000 1.188 378 c CA -0.299 56.057 56.329 0.044 0.000 1.992 378 c CB 0.833 43.390 42.510 0.078 0.000 2.358 378 c HN 1.195 nan 8.230 nan 0.000 0.518 379 G N 0.348 109.186 108.800 0.064 0.000 2.938 379 G HA2 0.465 4.407 3.960 -0.030 0.000 0.258 379 G HA3 0.465 4.407 3.960 -0.030 0.000 0.258 379 G C -0.090 174.871 174.900 0.102 0.000 1.356 379 G CA -0.195 44.940 45.100 0.059 0.000 1.052 379 G HN 0.739 nan 8.290 nan 0.000 0.550 380 N N 0.325 119.046 118.700 0.034 0.000 2.714 380 N HA -0.152 4.570 4.740 -0.030 0.000 0.250 380 N C -0.025 175.337 175.510 -0.245 0.000 1.117 380 N CA 1.346 54.378 53.050 -0.031 0.000 0.719 380 N CB -0.579 37.956 38.487 0.081 0.000 1.081 380 N HN 0.678 nan 8.380 nan 0.000 0.557 381 D N -4.703 115.593 120.400 -0.174 0.000 2.911 381 D HA -0.230 4.392 4.640 -0.030 0.000 0.199 381 D C -0.244 175.894 176.300 -0.270 0.000 1.041 381 D CA 1.191 55.054 54.000 -0.229 0.000 1.013 381 D CB -1.564 39.070 40.800 -0.277 0.000 1.093 381 D HN 0.541 nan 8.370 nan 0.000 0.431 382 W N 0.852 122.113 121.300 -0.066 0.000 2.272 382 W HA 0.350 4.992 4.660 -0.030 0.000 0.318 382 W C 2.040 178.522 176.519 -0.063 0.000 1.255 382 W CA -0.588 56.725 57.345 -0.053 0.000 1.200 382 W CB 0.718 30.081 29.460 -0.162 0.000 1.170 382 W HN -0.152 nan 8.180 nan 0.000 0.549 383 V N -0.403 119.576 119.914 0.109 0.000 2.599 383 V HA -0.074 4.028 4.120 -0.030 0.000 0.245 383 V C 0.987 177.098 176.094 0.029 0.000 1.046 383 V CA 0.120 62.370 62.300 -0.084 0.000 1.065 383 V CB -0.998 30.497 31.823 -0.547 0.000 0.703 383 V HN 0.811 nan 8.190 nan 0.000 0.464 384 c N 1.542 120.207 118.600 0.108 0.000 4.209 384 c HA -0.140 4.412 4.570 -0.030 0.000 0.305 384 c C 1.602 175.491 174.090 -0.334 0.000 1.339 384 c CA 0.840 57.189 56.329 0.034 0.000 2.062 384 c CB -2.975 39.526 42.510 -0.015 0.000 1.307 384 c HN 0.811 nan 8.230 nan 0.000 0.706 385 E N 0.443 120.347 120.200 -0.494 0.000 2.209 385 E HA -0.191 4.141 4.350 -0.030 0.000 0.196 385 E C 1.924 178.194 176.600 -0.551 0.000 0.993 385 E CA 1.679 57.385 56.400 -1.157 0.000 0.819 385 E CB -0.158 29.052 29.700 -0.815 0.000 0.745 385 E HN 0.969 nan 8.360 nan 0.000 0.477 386 H N -0.243 118.707 119.070 -0.199 0.000 2.545 386 H HA 0.105 4.644 4.556 -0.029 0.000 0.282 386 H C 1.298 176.726 175.328 0.166 0.000 1.020 386 H CA 0.860 56.943 56.048 0.058 0.000 1.243 386 H CB -0.034 29.712 29.762 -0.027 0.000 1.377 386 H HN 0.089 nan 8.280 nan 0.000 0.581 387 R N -0.562 119.623 120.500 -0.525 0.000 2.312 387 R HA 0.052 4.374 4.340 -0.030 0.000 0.205 387 R C -0.147 176.267 176.300 0.190 0.000 0.904 387 R CA -0.410 55.531 56.100 -0.265 0.000 1.052 387 R CB 0.234 30.220 30.300 -0.522 0.000 1.014 387 R HN 0.111 nan 8.270 nan 0.000 0.503 388 W N 2.154 123.480 121.300 0.042 0.000 2.264 388 W HA 0.073 4.715 4.660 -0.029 0.000 0.331 388 W C 1.600 178.199 176.519 0.133 0.000 1.364 388 W CA -0.960 56.439 57.345 0.090 0.000 1.253 388 W CB -0.021 29.517 29.460 0.130 0.000 1.215 388 W HN 0.090 nan 8.180 nan 0.000 0.561 389 R N 1.937 122.616 120.500 0.299 0.000 2.113 389 R HA -0.270 4.052 4.340 -0.030 0.000 0.244 389 R C 1.224 177.651 176.300 0.212 0.000 1.142 389 R CA 2.406 58.631 56.100 0.209 0.000 0.953 389 R CB 0.029 30.392 30.300 0.106 0.000 0.860 389 R HN 0.460 nan 8.270 nan 0.000 0.438 390 E N 0.198 120.531 120.200 0.222 0.000 2.153 390 E HA -0.101 4.232 4.350 -0.030 0.000 0.194 390 E C 1.924 178.696 176.600 0.287 0.000 0.988 390 E CA 1.416 57.938 56.400 0.203 0.000 0.811 390 E CB -0.046 29.783 29.700 0.214 0.000 0.746 390 E HN 0.479 nan 8.360 nan 0.000 0.466 391 I N -0.022 120.761 120.570 0.355 0.000 2.429 391 I HA -0.095 4.057 4.170 -0.030 0.000 0.247 391 I C 2.550 178.835 176.117 0.279 0.000 1.099 391 I CA 0.334 61.816 61.300 0.303 0.000 1.422 391 I CB -0.176 38.006 38.000 0.302 0.000 1.112 391 I HN 0.016 nan 8.210 nan 0.000 0.430 392 R N 1.500 122.214 120.500 0.356 0.000 2.103 392 R HA -0.214 4.108 4.340 -0.030 0.000 0.242 392 R C 1.777 178.231 176.300 0.257 0.000 1.142 392 R CA 1.942 58.273 56.100 0.386 0.000 0.960 392 R CB -0.299 30.280 30.300 0.464 0.000 0.858 392 R HN 0.346 nan 8.270 nan 0.000 0.439 393 N N -0.146 118.698 118.700 0.239 0.000 2.331 393 N HA -0.072 4.651 4.740 -0.030 0.000 0.180 393 N C 1.558 177.247 175.510 0.298 0.000 1.019 393 N CA 0.930 54.130 53.050 0.250 0.000 0.881 393 N CB -0.059 38.542 38.487 0.190 0.000 0.972 393 N HN 0.217 nan 8.380 nan 0.000 0.435 394 M N 0.120 119.849 119.600 0.215 0.000 2.349 394 M HA 0.035 4.497 4.480 -0.030 0.000 0.266 394 M C 2.118 178.496 176.300 0.129 0.000 1.076 394 M CA 0.533 55.931 55.300 0.164 0.000 1.126 394 M CB -0.853 31.798 32.600 0.086 0.000 1.392 394 M HN 0.054 nan 8.290 nan 0.000 0.440 395 V N -1.332 118.607 119.914 0.043 0.000 2.548 395 V HA -0.180 3.923 4.120 -0.030 0.000 0.249 395 V C 2.033 178.087 176.094 -0.066 0.000 1.055 395 V CA 1.257 63.478 62.300 -0.131 0.000 1.065 395 V CB -0.664 30.854 31.823 -0.509 0.000 0.681 395 V HN 0.603 nan 8.190 nan 0.000 0.462 396 W N 0.132 121.369 121.300 -0.106 0.000 2.381 396 W HA -0.197 4.445 4.660 -0.030 0.000 0.301 396 W C 2.365 178.808 176.519 -0.127 0.000 1.205 396 W CA 1.861 59.146 57.345 -0.101 0.000 1.285 396 W CB -0.547 28.897 29.460 -0.027 0.000 1.133 396 W HN 0.437 nan 8.180 nan 0.000 0.521 397 F N 1.597 121.545 119.950 -0.003 0.000 2.091 397 F HA -0.296 4.213 4.527 -0.030 0.000 0.299 397 F C 2.803 178.498 175.800 -0.174 0.000 1.103 397 F CA 2.857 60.773 58.000 -0.140 0.000 1.228 397 F CB -0.650 38.402 39.000 0.086 0.000 0.984 397 F HN -0.236 nan 8.300 nan 0.000 0.477 398 R N 0.544 121.175 120.500 0.219 0.000 2.120 398 R HA -0.175 4.147 4.340 -0.030 0.000 0.234 398 R C 1.945 178.165 176.300 -0.133 0.000 1.123 398 R CA 1.968 58.120 56.100 0.086 0.000 0.975 398 R CB -0.518 29.795 30.300 0.021 0.000 0.866 398 R HN 0.490 nan 8.270 nan 0.000 0.446 399 N N -0.574 117.964 118.700 -0.269 0.000 2.084 399 N HA -0.153 4.570 4.740 -0.030 0.000 0.190 399 N C 1.732 177.013 175.510 -0.381 0.000 1.030 399 N CA 1.347 54.174 53.050 -0.373 0.000 0.849 399 N CB 0.010 38.130 38.487 -0.611 0.000 1.012 399 N HN -0.007 nan 8.380 nan 0.000 0.423 400 V N 1.331 120.956 119.914 -0.481 0.000 2.392 400 V HA -0.162 3.940 4.120 -0.030 0.000 0.249 400 V C 2.162 178.070 176.094 -0.310 0.000 1.059 400 V CA 1.586 63.636 62.300 -0.416 0.000 1.051 400 V CB -0.423 31.076 31.823 -0.540 0.000 0.658 400 V HN 0.364 nan 8.190 nan 0.000 0.455 401 V N -2.471 117.244 119.914 -0.332 0.000 3.649 401 V HA 0.195 4.297 4.120 -0.030 0.000 0.275 401 V C 0.743 176.768 176.094 -0.115 0.000 1.281 401 V CA -0.087 62.076 62.300 -0.229 0.000 1.143 401 V CB -0.526 31.142 31.823 -0.259 0.000 0.892 401 V HN 0.431 nan 8.190 nan 0.000 0.441 402 D N 1.850 122.178 120.400 -0.120 0.000 2.772 402 D HA 0.303 4.925 4.640 -0.030 0.000 0.227 402 D C 1.474 177.746 176.300 -0.047 0.000 1.114 402 D CA 2.124 56.079 54.000 -0.074 0.000 0.832 402 D CB 0.186 40.929 40.800 -0.094 0.000 1.154 402 D HN 0.662 nan 8.370 nan 0.000 0.514 403 G N 3.279 112.067 108.800 -0.019 0.000 2.284 403 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.230 403 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.230 403 G C 0.235 175.142 174.900 0.012 0.000 1.021 403 G CA -0.028 45.069 45.100 -0.005 0.000 0.619 403 G HN 0.576 nan 8.290 nan 0.000 0.510 404 Q N 2.096 121.903 119.800 0.012 0.000 2.337 404 Q HA 0.341 4.663 4.340 -0.030 0.000 0.270 404 Q C -1.944 174.099 176.000 0.073 0.000 1.002 404 Q CA -0.890 54.933 55.803 0.034 0.000 0.888 404 Q CB 1.190 29.940 28.738 0.020 0.000 1.222 404 Q HN 0.477 nan 8.270 nan 0.000 0.400 405 P HA 0.065 nan 4.420 nan 0.000 0.274 405 P C -0.462 176.959 177.300 0.201 0.000 1.231 405 P CA -0.431 62.747 63.100 0.130 0.000 0.790 405 P CB 0.475 32.242 31.700 0.112 0.000 0.951 406 F N 1.983 121.962 119.950 0.048 0.000 2.608 406 F HA 0.316 4.826 4.527 -0.029 0.000 0.380 406 F C -0.068 175.824 175.800 0.152 0.000 1.083 406 F CA 0.665 58.712 58.000 0.077 0.000 1.266 406 F CB 0.102 39.052 39.000 -0.084 0.000 1.076 406 F HN 0.559 nan 8.300 nan 0.000 0.574 407 A N 4.218 126.923 122.820 -0.191 0.000 2.599 407 A HA 0.452 4.754 4.320 -0.030 0.000 0.290 407 A C -0.073 177.493 177.584 -0.029 0.000 1.101 407 A CA -0.576 51.423 52.037 -0.063 0.000 0.674 407 A CB 0.862 19.900 19.000 0.064 0.000 1.277 407 A HN 0.871 nan 8.150 nan 0.000 0.419 408 N N -0.344 118.408 118.700 0.086 0.000 2.721 408 N HA -0.153 4.569 4.740 -0.030 0.000 0.249 408 N C -0.318 175.363 175.510 0.285 0.000 1.072 408 N CA 1.274 54.436 53.050 0.186 0.000 0.710 408 N CB -0.820 37.779 38.487 0.186 0.000 0.993 408 N HN 0.696 nan 8.380 nan 0.000 0.547 409 W N 0.888 122.219 121.300 0.051 0.000 2.210 409 W HA 0.311 4.953 4.660 -0.030 0.000 0.330 409 W C -0.080 176.629 176.519 0.316 0.000 1.334 409 W CA -0.181 57.259 57.345 0.159 0.000 1.227 409 W CB 0.293 29.835 29.460 0.136 0.000 1.178 409 W HN 0.303 nan 8.180 nan 0.000 0.560 410 W N 7.900 128.863 121.300 -0.561 0.000 3.033 410 W HA 0.397 5.039 4.660 -0.030 0.000 0.336 410 W C -1.649 174.478 176.519 -0.655 0.000 1.173 410 W CA -0.667 56.460 57.345 -0.363 0.000 1.185 410 W CB 1.167 30.548 29.460 -0.130 0.000 1.425 410 W HN 0.474 nan 8.180 nan 0.000 0.536 411 D N 1.526 121.084 120.400 -1.403 0.000 2.609 411 D HA 0.224 4.847 4.640 -0.030 0.000 0.239 411 D C -0.370 175.004 176.300 -1.544 0.000 1.229 411 D CA -0.694 52.453 54.000 -1.421 0.000 0.808 411 D CB 1.235 41.813 40.800 -0.370 0.000 1.448 411 D HN 0.312 nan 8.370 nan 0.000 0.433 412 N N 0.563 118.627 118.700 -1.060 0.000 2.276 412 N HA 0.181 4.903 4.740 -0.030 0.000 0.212 412 N C 1.290 176.721 175.510 -0.130 0.000 1.127 412 N CA 0.255 53.059 53.050 -0.410 0.000 0.834 412 N CB 0.259 38.710 38.487 -0.060 0.000 1.014 412 N HN 1.038 nan 8.380 nan 0.000 0.491 413 G N -1.266 107.449 108.800 -0.142 0.000 2.168 413 G HA2 -0.326 3.616 3.960 -0.030 0.000 0.263 413 G HA3 -0.326 3.616 3.960 -0.030 0.000 0.263 413 G C 0.358 175.263 174.900 0.008 0.000 0.977 413 G CA 0.792 45.885 45.100 -0.011 0.000 0.659 413 G HN 0.657 nan 8.290 nan 0.000 0.533 414 S N -1.231 114.449 115.700 -0.034 0.000 3.756 414 S HA 0.423 4.875 4.470 -0.030 0.000 0.183 414 S C 0.757 175.258 174.600 -0.164 0.000 1.093 414 S CA 0.529 58.700 58.200 -0.049 0.000 1.303 414 S CB 0.279 63.542 63.200 0.106 0.000 1.593 414 S HN 0.212 nan 8.310 nan 0.000 0.841 415 N N 1.421 120.000 118.700 -0.201 0.000 2.291 415 N HA 0.299 5.021 4.740 -0.030 0.000 0.244 415 N C -1.219 174.168 175.510 -0.206 0.000 1.216 415 N CA 0.062 52.967 53.050 -0.241 0.000 0.879 415 N CB 1.134 39.454 38.487 -0.279 0.000 1.167 415 N HN 0.447 nan 8.380 nan 0.000 0.515 416 Q N 0.975 120.673 119.800 -0.171 0.000 2.322 416 Q HA 0.590 4.913 4.340 -0.030 0.000 0.265 416 Q C -0.820 175.086 176.000 -0.156 0.000 0.985 416 Q CA -0.468 55.306 55.803 -0.048 0.000 0.849 416 Q CB 2.763 31.571 28.738 0.117 0.000 1.274 416 Q HN -0.108 nan 8.270 nan 0.000 0.449 417 V N 0.440 120.354 119.914 0.001 0.000 3.159 417 V HA 0.943 5.045 4.120 -0.030 0.000 0.308 417 V C -1.187 174.927 176.094 0.032 0.000 1.190 417 V CA -0.870 61.313 62.300 -0.196 0.000 1.037 417 V CB 2.172 33.776 31.823 -0.365 0.000 1.060 417 V HN 0.834 nan 8.190 nan 0.000 0.437 418 A N 2.068 124.777 122.820 -0.184 0.000 2.606 418 A HA 1.044 5.346 4.320 -0.030 0.000 0.293 418 A C -1.478 175.978 177.584 -0.214 0.000 1.082 418 A CA -0.501 51.378 52.037 -0.264 0.000 0.685 418 A CB 2.016 20.827 19.000 -0.316 0.000 1.284 418 A HN 1.871 nan 8.150 nan 0.000 0.408 419 F N -1.177 118.479 119.950 -0.490 0.000 2.741 419 F HA 0.852 5.361 4.527 -0.030 0.000 0.311 419 F C -0.027 175.640 175.800 -0.221 0.000 1.149 419 F CA -0.267 57.598 58.000 -0.224 0.000 0.930 419 F CB 0.799 39.746 39.000 -0.088 0.000 1.312 419 F HN 1.107 nan 8.300 nan 0.000 0.450 420 G N 0.360 109.306 108.800 0.244 0.000 3.042 420 G HA2 0.712 4.654 3.960 -0.030 0.000 0.278 420 G HA3 0.712 4.654 3.960 -0.030 0.000 0.278 420 G C -1.634 173.437 174.900 0.285 0.000 1.371 420 G CA -1.349 43.922 45.100 0.285 0.000 1.009 420 G HN 0.607 nan 8.290 nan 0.000 0.523 421 R N 0.192 120.823 120.500 0.219 0.000 2.412 421 R HA 0.475 4.797 4.340 -0.030 0.000 0.304 421 R C 0.826 177.179 176.300 0.088 0.000 1.066 421 R CA 0.059 56.263 56.100 0.173 0.000 0.923 421 R CB 0.545 30.938 30.300 0.156 0.000 1.156 421 R HN 1.254 nan 8.270 nan 0.000 0.513 422 G N 3.771 112.624 108.800 0.088 0.000 2.652 422 G HA2 -0.447 3.495 3.960 -0.030 0.000 0.318 422 G HA3 -0.447 3.495 3.960 -0.030 0.000 0.318 422 G C 0.348 175.271 174.900 0.038 0.000 1.295 422 G CA 0.884 46.017 45.100 0.055 0.000 0.999 422 G HN 0.689 nan 8.290 nan 0.000 0.548 423 N N 0.585 119.297 118.700 0.019 0.000 2.328 423 N HA 0.230 4.952 4.740 -0.030 0.000 0.247 423 N C 1.280 176.794 175.510 0.008 0.000 1.165 423 N CA 0.171 53.227 53.050 0.010 0.000 0.873 423 N CB 0.537 39.031 38.487 0.013 0.000 1.125 423 N HN 0.688 nan 8.380 nan 0.000 0.513 424 R N -1.095 119.398 120.500 -0.011 0.000 2.419 424 R HA 0.351 4.673 4.340 -0.030 0.000 0.235 424 R C 0.177 176.418 176.300 -0.099 0.000 0.899 424 R CA 0.306 56.383 56.100 -0.038 0.000 1.048 424 R CB 1.125 31.378 30.300 -0.079 0.000 1.182 424 R HN 0.245 nan 8.270 nan 0.000 0.544 425 G N 0.339 109.081 108.800 -0.097 0.000 2.673 425 G HA2 0.503 4.445 3.960 -0.030 0.000 0.292 425 G HA3 0.503 4.445 3.960 -0.030 0.000 0.292 425 G C -2.111 172.910 174.900 0.202 0.000 1.450 425 G CA -0.404 44.625 45.100 -0.119 0.000 0.837 425 G HN 0.005 nan 8.290 nan 0.000 0.505 426 F N 0.300 120.325 119.950 0.126 0.000 2.641 426 F HA 0.822 5.331 4.527 -0.030 0.000 0.308 426 F C -1.310 174.442 175.800 -0.079 0.000 1.105 426 F CA -1.087 56.903 58.000 -0.017 0.000 0.964 426 F CB 2.049 40.986 39.000 -0.105 0.000 1.294 426 F HN 0.536 nan 8.300 nan 0.000 0.442 427 I N 5.421 125.373 120.570 -1.030 0.000 2.722 427 I HA 0.718 4.870 4.170 -0.030 0.000 0.295 427 I C -2.049 173.373 176.117 -1.158 0.000 1.161 427 I CA -0.881 59.859 61.300 -0.933 0.000 1.032 427 I CB 2.020 39.477 38.000 -0.905 0.000 1.244 427 I HN 0.525 nan 8.210 nan 0.000 0.421 428 V N 7.313 126.668 119.914 -0.931 0.000 2.709 428 V HA 0.623 4.725 4.120 -0.030 0.000 0.308 428 V C -1.666 174.090 176.094 -0.563 0.000 1.062 428 V CA -0.267 61.603 62.300 -0.716 0.000 0.901 428 V CB 1.952 33.265 31.823 -0.850 0.000 1.003 428 V HN 0.589 nan 8.190 nan 0.000 0.425 429 F N 4.588 124.458 119.950 -0.134 0.000 2.540 429 F HA 0.576 5.086 4.527 -0.030 0.000 0.317 429 F C 0.114 175.892 175.800 -0.037 0.000 1.104 429 F CA -0.666 57.307 58.000 -0.045 0.000 0.913 429 F CB 2.034 40.979 39.000 -0.093 0.000 1.170 429 F HN 0.509 nan 8.300 nan 0.000 0.450 430 N N 1.946 120.740 118.700 0.158 0.000 2.626 430 N HA 0.175 4.897 4.740 -0.030 0.000 0.249 430 N C -0.620 174.874 175.510 -0.026 0.000 1.021 430 N CA -0.183 52.889 53.050 0.036 0.000 0.886 430 N CB 0.336 38.830 38.487 0.010 0.000 1.149 430 N HN 0.533 nan 8.380 nan 0.000 0.517 431 N N 1.786 120.425 118.700 -0.102 0.000 2.238 431 N HA 0.141 4.863 4.740 -0.030 0.000 0.222 431 N C -0.971 174.380 175.510 -0.265 0.000 1.133 431 N CA -0.110 52.845 53.050 -0.159 0.000 0.854 431 N CB 0.287 38.664 38.487 -0.183 0.000 1.041 431 N HN 0.504 nan 8.380 nan 0.000 0.510 432 D N -0.574 119.577 120.400 -0.415 0.000 2.387 432 D HA 0.158 4.780 4.640 -0.030 0.000 0.255 432 D C -0.364 175.599 176.300 -0.561 0.000 1.081 432 D CA -0.173 53.390 54.000 -0.728 0.000 0.994 432 D CB 0.950 40.807 40.800 -1.571 0.000 1.127 432 D HN 0.068 nan 8.370 nan 0.000 0.513 433 D N 1.045 121.168 120.400 -0.460 0.000 2.881 433 D HA 0.177 4.800 4.640 -0.030 0.000 0.240 433 D C -0.194 176.205 176.300 0.165 0.000 1.249 433 D CA -0.102 53.856 54.000 -0.069 0.000 0.839 433 D CB -0.188 40.658 40.800 0.076 0.000 1.042 433 D HN 0.295 nan 8.370 nan 0.000 0.475 434 W N -1.129 120.193 121.300 0.036 0.000 2.959 434 W HA 0.350 4.993 4.660 -0.029 0.000 0.358 434 W C -0.718 175.831 176.519 0.049 0.000 1.228 434 W CA -0.971 56.397 57.345 0.039 0.000 1.183 434 W CB 0.220 29.703 29.460 0.038 0.000 1.467 434 W HN -0.406 nan 8.180 nan 0.000 0.578 435 Q N 1.989 121.994 119.800 0.342 0.000 2.364 435 Q HA 0.228 4.550 4.340 -0.030 0.000 0.267 435 Q C -0.725 175.430 176.000 0.258 0.000 0.999 435 Q CA -0.278 55.657 55.803 0.219 0.000 0.886 435 Q CB 1.587 30.433 28.738 0.179 0.000 1.243 435 Q HN 0.722 nan 8.270 nan 0.000 0.415 436 L N 1.661 122.977 121.223 0.155 0.000 2.264 436 L HA 0.308 4.631 4.340 -0.030 0.000 0.289 436 L C -0.559 176.400 176.870 0.147 0.000 1.044 436 L CA 0.033 54.975 54.840 0.171 0.000 0.807 436 L CB 1.146 43.275 42.059 0.117 0.000 1.192 436 L HN 0.470 nan 8.230 nan 0.000 0.425 437 S N 3.267 119.059 115.700 0.153 0.000 2.673 437 S HA 0.654 5.106 4.470 -0.030 0.000 0.256 437 S C -1.276 173.368 174.600 0.073 0.000 1.141 437 S CA -0.375 57.886 58.200 0.101 0.000 1.109 437 S CB 0.828 64.085 63.200 0.096 0.000 1.101 437 S HN 0.706 nan 8.310 nan 0.000 0.471 438 S N 2.224 117.935 115.700 0.019 0.000 2.537 438 S HA 0.515 4.967 4.470 -0.030 0.000 0.270 438 S C -0.925 173.632 174.600 -0.072 0.000 1.142 438 S CA -0.709 57.449 58.200 -0.071 0.000 0.870 438 S CB 2.043 65.062 63.200 -0.301 0.000 1.112 438 S HN 0.558 nan 8.310 nan 0.000 0.466 439 T N 3.004 117.499 114.554 -0.098 0.000 2.728 439 T HA 0.561 4.893 4.350 -0.030 0.000 0.296 439 T C -0.903 173.709 174.700 -0.147 0.000 0.940 439 T CA -0.238 61.806 62.100 -0.093 0.000 1.013 439 T CB -0.117 68.702 68.868 -0.083 0.000 0.912 439 T HN 0.195 nan 8.240 nan 0.000 0.484 440 L N 3.317 124.491 121.223 -0.082 0.000 2.362 440 L HA 0.514 4.836 4.340 -0.030 0.000 0.271 440 L C 0.028 176.794 176.870 -0.174 0.000 1.002 440 L CA -0.927 53.818 54.840 -0.160 0.000 0.818 440 L CB 1.797 43.775 42.059 -0.134 0.000 1.298 440 L HN 0.449 nan 8.230 nan 0.000 0.420 441 Q N 0.416 120.095 119.800 -0.202 0.000 2.307 441 Q HA 0.237 4.559 4.340 -0.030 0.000 0.259 441 Q C 0.808 176.475 176.000 -0.556 0.000 0.998 441 Q CA 0.518 56.169 55.803 -0.254 0.000 0.923 441 Q CB 1.054 29.719 28.738 -0.121 0.000 1.196 441 Q HN 0.765 nan 8.270 nan 0.000 0.416 442 T N 0.442 114.548 114.554 -0.746 0.000 3.057 442 T HA 0.227 4.559 4.350 -0.030 0.000 0.254 442 T C 1.325 175.672 174.700 -0.588 0.000 1.094 442 T CA 0.456 61.760 62.100 -1.326 0.000 1.088 442 T CB -0.118 68.196 68.868 -0.923 0.000 0.934 442 T HN 1.002 nan 8.240 nan 0.000 0.497 443 G N 0.955 109.566 108.800 -0.314 0.000 2.184 443 G HA2 -0.183 3.759 3.960 -0.030 0.000 0.264 443 G HA3 -0.183 3.759 3.960 -0.030 0.000 0.264 443 G C -0.196 174.639 174.900 -0.108 0.000 0.975 443 G CA 0.334 45.350 45.100 -0.140 0.000 0.642 443 G HN 0.556 nan 8.290 nan 0.000 0.536 444 L N 0.711 121.836 121.223 -0.164 0.000 2.375 444 L HA 0.660 4.982 4.340 -0.030 0.000 0.268 444 L C -1.737 175.120 176.870 -0.023 0.000 1.058 444 L CA -2.522 52.258 54.840 -0.101 0.000 0.803 444 L CB 0.657 42.564 42.059 -0.254 0.000 1.212 444 L HN -0.170 nan 8.230 nan 0.000 0.451 445 P HA 0.168 nan 4.420 nan 0.000 0.269 445 P C -0.140 177.261 177.300 0.167 0.000 1.209 445 P CA -0.264 62.897 63.100 0.102 0.000 0.776 445 P CB 0.465 32.236 31.700 0.119 0.000 0.876 446 G N 0.947 109.812 108.800 0.109 0.000 2.554 446 G HA2 0.468 4.411 3.960 -0.030 0.000 0.238 446 G HA3 0.468 4.411 3.960 -0.030 0.000 0.238 446 G C 0.112 175.131 174.900 0.198 0.000 1.259 446 G CA 0.436 45.623 45.100 0.144 0.000 0.843 446 G HN 0.772 nan 8.290 nan 0.000 0.582 447 G N -0.883 108.086 108.800 0.281 0.000 2.341 447 G HA2 0.443 4.385 3.960 -0.030 0.000 0.293 447 G HA3 0.443 4.385 3.960 -0.030 0.000 0.293 447 G C -0.839 174.182 174.900 0.202 0.000 1.298 447 G CA -0.484 44.690 45.100 0.123 0.000 0.868 447 G HN 0.773 nan 8.290 nan 0.000 0.540 448 T N 1.021 115.559 114.554 -0.028 0.000 2.749 448 T HA 0.614 4.947 4.350 -0.030 0.000 0.287 448 T C -1.117 173.507 174.700 -0.125 0.000 0.970 448 T CA 0.206 62.324 62.100 0.031 0.000 0.980 448 T CB 0.566 69.400 68.868 -0.056 0.000 0.924 448 T HN 0.356 nan 8.240 nan 0.000 0.456 449 Y N 0.703 121.011 120.300 0.014 0.000 2.393 449 Y HA 0.402 4.935 4.550 -0.030 0.000 0.341 449 Y C 0.492 176.372 175.900 -0.033 0.000 0.988 449 Y CA -1.059 57.032 58.100 -0.016 0.000 1.078 449 Y CB 1.101 39.557 38.460 -0.006 0.000 1.203 449 Y HN 0.575 nan 8.280 nan 0.000 0.453 450 c N 2.339 120.985 118.600 0.078 0.000 2.514 450 c HA 0.130 4.683 4.570 -0.030 0.000 0.392 450 c C 0.327 174.430 174.090 0.021 0.000 1.294 450 c CA -0.722 55.620 56.329 0.021 0.000 1.957 450 c CB -0.443 42.051 42.510 -0.027 0.000 2.541 450 c HN 0.741 nan 8.230 nan 0.000 0.569 451 D N 1.680 122.087 120.400 0.011 0.000 2.371 451 D HA 0.147 4.769 4.640 -0.030 0.000 0.256 451 D C 0.963 177.241 176.300 -0.036 0.000 1.193 451 D CA -0.268 53.727 54.000 -0.008 0.000 0.881 451 D CB 0.966 41.750 40.800 -0.026 0.000 1.143 451 D HN 0.443 nan 8.370 nan 0.000 0.473 452 V N 2.537 122.436 119.914 -0.025 0.000 3.623 452 V HA 0.040 4.142 4.120 -0.030 0.000 0.271 452 V C 1.422 177.496 176.094 -0.032 0.000 1.248 452 V CA 0.223 62.524 62.300 0.001 0.000 1.156 452 V CB -0.594 31.290 31.823 0.101 0.000 0.870 452 V HN 0.512 nan 8.190 nan 0.000 0.453 453 I N 2.050 122.539 120.570 -0.135 0.000 2.585 453 I HA 0.010 4.162 4.170 -0.030 0.000 0.254 453 I C 2.592 178.597 176.117 -0.188 0.000 1.129 453 I CA 1.823 62.971 61.300 -0.253 0.000 1.455 453 I CB -0.787 36.838 38.000 -0.624 0.000 1.111 453 I HN 0.606 nan 8.210 nan 0.000 0.433 454 S N -0.483 115.126 115.700 -0.150 0.000 2.503 454 S HA 0.386 4.839 4.470 -0.030 0.000 0.217 454 S C 0.999 175.561 174.600 -0.063 0.000 0.999 454 S CA 0.334 58.471 58.200 -0.105 0.000 0.914 454 S CB 0.382 63.524 63.200 -0.095 0.000 0.782 454 S HN 0.406 nan 8.310 nan 0.000 0.520 455 G N -0.211 108.559 108.800 -0.051 0.000 2.578 455 G HA2 0.522 4.464 3.960 -0.030 0.000 0.302 455 G HA3 0.522 4.464 3.960 -0.030 0.000 0.302 455 G C -2.373 172.511 174.900 -0.027 0.000 1.243 455 G CA -0.610 44.470 45.100 -0.033 0.000 0.843 455 G HN 0.183 nan 8.290 nan 0.000 0.486 456 D N -0.310 120.072 120.400 -0.031 0.000 2.596 456 D HA 0.326 4.948 4.640 -0.030 0.000 0.234 456 D C -0.983 175.288 176.300 -0.049 0.000 1.181 456 D CA -0.571 53.405 54.000 -0.041 0.000 0.856 456 D CB 2.927 43.701 40.800 -0.043 0.000 1.498 456 D HN 0.415 nan 8.370 nan 0.000 0.446 457 K N 1.144 121.507 120.400 -0.062 0.000 2.258 457 K HA 0.390 4.692 4.320 -0.030 0.000 0.284 457 K C -0.778 175.785 176.600 -0.063 0.000 1.051 457 K CA -0.488 55.763 56.287 -0.060 0.000 0.923 457 K CB 0.742 33.204 32.500 -0.063 0.000 1.046 457 K HN 0.275 nan 8.250 nan 0.000 0.474 458 V N 1.955 121.837 119.914 -0.052 0.000 2.409 458 V HA 0.687 4.789 4.120 -0.030 0.000 0.290 458 V C 0.417 176.486 176.094 -0.042 0.000 1.017 458 V CA 0.015 62.286 62.300 -0.047 0.000 0.841 458 V CB 0.359 32.158 31.823 -0.039 0.000 1.003 458 V HN 1.089 nan 8.190 nan 0.000 0.426 459 G N 5.022 113.798 108.800 -0.040 0.000 2.574 459 G HA2 -0.326 3.616 3.960 -0.030 0.000 0.282 459 G HA3 -0.326 3.616 3.960 -0.030 0.000 0.282 459 G C 0.437 175.313 174.900 -0.040 0.000 1.257 459 G CA 0.552 45.631 45.100 -0.035 0.000 0.956 459 G HN 1.901 nan 8.290 nan 0.000 0.560 460 N N 0.806 119.482 118.700 -0.040 0.000 2.575 460 N HA 0.334 5.056 4.740 -0.030 0.000 0.275 460 N C 0.293 175.772 175.510 -0.051 0.000 1.202 460 N CA 0.873 53.895 53.050 -0.048 0.000 0.945 460 N CB 0.106 38.565 38.487 -0.047 0.000 1.247 460 N HN 1.344 nan 8.380 nan 0.000 0.510 461 S N -0.946 114.726 115.700 -0.047 0.000 2.661 461 S HA 0.662 5.114 4.470 -0.030 0.000 0.285 461 S C -0.879 173.694 174.600 -0.045 0.000 1.138 461 S CA -0.679 57.494 58.200 -0.046 0.000 0.855 461 S CB 1.433 64.610 63.200 -0.039 0.000 1.136 461 S HN 0.221 nan 8.310 nan 0.000 0.484 462 c N 1.500 120.075 118.600 -0.041 0.000 2.456 462 c HA 0.725 5.277 4.570 -0.030 0.000 0.325 462 c C 1.896 175.966 174.090 -0.033 0.000 1.217 462 c CA -0.013 56.294 56.329 -0.038 0.000 1.687 462 c CB 1.032 43.522 42.510 -0.033 0.000 2.270 462 c HN 1.079 nan 8.230 nan 0.000 0.499 463 T N -1.048 113.487 114.554 -0.032 0.000 3.081 463 T HA 0.328 4.660 4.350 -0.030 0.000 0.250 463 T C 0.770 175.453 174.700 -0.029 0.000 1.100 463 T CA 0.654 62.737 62.100 -0.028 0.000 1.038 463 T CB 0.144 68.997 68.868 -0.026 0.000 0.962 463 T HN 0.885 nan 8.240 nan 0.000 0.516 464 G N 0.805 109.587 108.800 -0.031 0.000 3.252 464 G HA2 0.658 4.600 3.960 -0.030 0.000 0.181 464 G HA3 0.658 4.600 3.960 -0.030 0.000 0.181 464 G C -0.750 174.132 174.900 -0.030 0.000 1.187 464 G CA -1.303 43.777 45.100 -0.034 0.000 0.886 464 G HN 0.399 nan 8.290 nan 0.000 0.615 465 I N 1.016 121.566 120.570 -0.032 0.000 2.752 465 I HA 0.124 4.276 4.170 -0.030 0.000 0.287 465 I C 0.229 176.338 176.117 -0.013 0.000 1.188 465 I CA 0.576 61.861 61.300 -0.024 0.000 1.427 465 I CB 0.701 38.686 38.000 -0.025 0.000 1.365 465 I HN 0.162 nan 8.210 nan 0.000 0.585 466 K N 4.876 125.270 120.400 -0.010 0.000 2.164 466 K HA 0.636 4.938 4.320 -0.030 0.000 0.258 466 K C -1.259 175.346 176.600 0.009 0.000 0.951 466 K CA -0.746 55.545 56.287 0.007 0.000 0.844 466 K CB 2.346 34.845 32.500 -0.002 0.000 1.099 466 K HN 0.259 nan 8.250 nan 0.000 0.435 467 V N 3.295 123.234 119.914 0.043 0.000 2.409 467 V HA 0.145 4.247 4.120 -0.030 0.000 0.291 467 V C -1.203 174.945 176.094 0.089 0.000 1.020 467 V CA -0.885 61.403 62.300 -0.019 0.000 0.848 467 V CB 0.939 32.740 31.823 -0.037 0.000 0.990 467 V HN 0.615 nan 8.190 nan 0.000 0.430 468 Y N 6.803 127.032 120.300 -0.118 0.000 2.454 468 Y HA 0.586 5.118 4.550 -0.030 0.000 0.345 468 Y C -0.065 175.781 175.900 -0.090 0.000 0.970 468 Y CA -1.573 56.486 58.100 -0.068 0.000 1.204 468 Y CB 1.257 39.669 38.460 -0.079 0.000 1.122 468 Y HN 0.503 nan 8.280 nan 0.000 0.514 469 V N 4.217 124.012 119.914 -0.198 0.000 2.407 469 V HA 0.669 4.771 4.120 -0.030 0.000 0.278 469 V C 0.220 175.999 176.094 -0.525 0.000 1.037 469 V CA -0.427 61.654 62.300 -0.365 0.000 0.900 469 V CB 0.408 32.176 31.823 -0.090 0.000 0.983 469 V HN 0.824 nan 8.190 nan 0.000 0.459 470 S N 3.400 118.746 115.700 -0.590 0.000 2.655 470 S HA 0.265 4.717 4.470 -0.030 0.000 0.265 470 S C 1.477 176.004 174.600 -0.123 0.000 1.240 470 S CA 0.052 58.029 58.200 -0.370 0.000 0.986 470 S CB 1.126 64.135 63.200 -0.318 0.000 0.985 470 S HN 1.617 nan 8.310 nan 0.000 0.562 471 S N 0.258 115.939 115.700 -0.031 0.000 2.419 471 S HA -0.181 4.271 4.470 -0.030 0.000 0.233 471 S C 1.164 175.746 174.600 -0.031 0.000 1.016 471 S CA 1.156 59.352 58.200 -0.006 0.000 0.974 471 S CB -0.911 62.298 63.200 0.015 0.000 0.786 471 S HN 0.905 nan 8.310 nan 0.000 0.492 472 D N 0.511 120.877 120.400 -0.057 0.000 2.349 472 D HA 0.214 4.836 4.640 -0.030 0.000 0.224 472 D C 1.437 177.685 176.300 -0.087 0.000 1.029 472 D CA 0.693 54.657 54.000 -0.059 0.000 0.879 472 D CB -0.616 40.151 40.800 -0.055 0.000 0.906 472 D HN 0.620 nan 8.370 nan 0.000 0.528 473 G N 0.146 108.878 108.800 -0.113 0.000 2.195 473 G HA2 -0.263 3.679 3.960 -0.030 0.000 0.246 473 G HA3 -0.263 3.679 3.960 -0.030 0.000 0.246 473 G C 0.500 175.267 174.900 -0.221 0.000 0.984 473 G CA 0.416 45.421 45.100 -0.158 0.000 0.633 473 G HN 0.761 nan 8.290 nan 0.000 0.525 474 T N -0.997 113.433 114.554 -0.205 0.000 2.904 474 T HA 0.832 5.164 4.350 -0.030 0.000 0.290 474 T C 0.121 174.646 174.700 -0.293 0.000 1.018 474 T CA 0.658 62.625 62.100 -0.221 0.000 1.075 474 T CB 2.252 71.016 68.868 -0.173 0.000 0.986 474 T HN 1.907 nan 8.240 nan 0.000 0.523 475 A N 1.553 124.202 122.820 -0.285 0.000 2.572 475 A HA 0.639 4.941 4.320 -0.030 0.000 0.295 475 A C -0.736 176.572 177.584 -0.460 0.000 1.072 475 A CA -1.031 50.731 52.037 -0.457 0.000 0.691 475 A CB 1.698 20.316 19.000 -0.636 0.000 1.291 475 A HN 0.908 nan 8.150 nan 0.000 0.404 476 Q N 0.610 120.114 119.800 -0.494 0.000 2.274 476 Q HA 0.610 4.932 4.340 -0.030 0.000 0.256 476 Q C -1.850 173.837 176.000 -0.521 0.000 0.927 476 Q CA -0.007 55.590 55.803 -0.344 0.000 0.939 476 Q CB 0.425 29.038 28.738 -0.207 0.000 1.201 476 Q HN 0.515 nan 8.270 nan 0.000 0.426 477 F N 1.507 121.394 119.950 -0.105 0.000 2.482 477 F HA 0.448 4.957 4.527 -0.029 0.000 0.331 477 F C 0.021 175.785 175.800 -0.059 0.000 1.115 477 F CA -0.620 57.331 58.000 -0.083 0.000 0.955 477 F CB 2.412 41.349 39.000 -0.105 0.000 1.136 477 F HN 0.378 nan 8.300 nan 0.000 0.452 478 S N 4.869 120.644 115.700 0.124 0.000 2.776 478 S HA 0.727 5.179 4.470 -0.030 0.000 0.284 478 S C -1.180 173.468 174.600 0.081 0.000 1.160 478 S CA -0.365 57.884 58.200 0.083 0.000 1.051 478 S CB 0.180 63.403 63.200 0.037 0.000 1.037 478 S HN 0.521 nan 8.310 nan 0.000 0.485 479 I N 3.370 123.990 120.570 0.082 0.000 2.468 479 I HA 0.318 4.471 4.170 -0.030 0.000 0.285 479 I C 0.240 176.389 176.117 0.053 0.000 1.039 479 I CA -0.631 60.704 61.300 0.059 0.000 1.074 479 I CB 2.084 40.117 38.000 0.054 0.000 1.228 479 I HN 0.552 nan 8.210 nan 0.000 0.436 480 S N 4.471 120.196 115.700 0.042 0.000 2.564 480 S HA 0.058 4.510 4.470 -0.030 0.000 0.278 480 S C 1.443 176.062 174.600 0.031 0.000 1.333 480 S CA -0.535 57.691 58.200 0.044 0.000 1.048 480 S CB 0.498 63.719 63.200 0.035 0.000 0.900 480 S HN 0.756 nan 8.310 nan 0.000 0.505 481 N N 3.042 121.758 118.700 0.027 0.000 2.573 481 N HA -0.059 4.663 4.740 -0.030 0.000 0.187 481 N C 0.514 176.032 175.510 0.015 0.000 1.107 481 N CA 0.500 53.551 53.050 0.001 0.000 0.918 481 N CB -0.193 38.281 38.487 -0.021 0.000 0.966 481 N HN 0.366 nan 8.380 nan 0.000 0.448 482 S N -0.451 115.264 115.700 0.024 0.000 2.593 482 S HA 0.407 4.860 4.470 -0.030 0.000 0.236 482 S C 0.706 175.316 174.600 0.017 0.000 0.991 482 S CA -0.528 57.685 58.200 0.022 0.000 0.963 482 S CB 0.383 63.598 63.200 0.025 0.000 0.865 482 S HN 0.602 nan 8.310 nan 0.000 0.488 483 A N 2.438 125.268 122.820 0.017 0.000 2.448 483 A HA 0.298 4.600 4.320 -0.030 0.000 0.239 483 A C 1.762 179.347 177.584 0.000 0.000 1.080 483 A CA -0.237 51.803 52.037 0.005 0.000 0.779 483 A CB 0.293 19.294 19.000 0.002 0.000 1.026 483 A HN 0.347 nan 8.150 nan 0.000 0.499 484 E N 1.149 121.339 120.200 -0.017 0.000 2.065 484 E HA -0.198 4.134 4.350 -0.030 0.000 0.201 484 E C -0.438 176.153 176.600 -0.013 0.000 1.016 484 E CA 1.983 58.368 56.400 -0.026 0.000 0.818 484 E CB -0.465 29.207 29.700 -0.047 0.000 0.749 484 E HN 0.614 nan 8.360 nan 0.000 0.453 485 D N 1.226 121.604 120.400 -0.037 0.000 2.593 485 D HA 0.212 4.834 4.640 -0.030 0.000 0.251 485 D C -2.281 174.031 176.300 0.020 0.000 1.140 485 D CA -1.638 52.359 54.000 -0.006 0.000 0.855 485 D CB 2.348 43.027 40.800 -0.201 0.000 1.267 485 D HN 0.082 nan 8.370 nan 0.000 0.532 486 P HA 0.135 nan 4.420 nan 0.000 0.235 486 P C -0.823 176.627 177.300 0.249 0.000 1.725 486 P CA -0.138 63.056 63.100 0.155 0.000 0.894 486 P CB -0.789 30.988 31.700 0.127 0.000 1.704 487 F N -1.746 118.138 119.950 -0.109 0.000 2.668 487 F HA 0.679 5.188 4.527 -0.030 0.000 0.309 487 F C -1.634 174.001 175.800 -0.275 0.000 1.117 487 F CA -1.656 56.164 58.000 -0.299 0.000 0.951 487 F CB 1.096 39.767 39.000 -0.549 0.000 1.323 487 F HN -0.341 nan 8.300 nan 0.000 0.451 488 I N 2.048 122.444 120.570 -0.289 0.000 2.647 488 I HA 0.806 4.958 4.170 -0.030 0.000 0.295 488 I C -0.912 175.056 176.117 -0.248 0.000 1.078 488 I CA -1.145 60.008 61.300 -0.246 0.000 1.048 488 I CB 2.203 40.188 38.000 -0.025 0.000 1.239 488 I HN 1.001 nan 8.210 nan 0.000 0.421 489 A N 6.990 129.716 122.820 -0.156 0.000 2.422 489 A HA 0.918 5.220 4.320 -0.030 0.000 0.302 489 A C -1.016 176.630 177.584 0.104 0.000 1.041 489 A CA -0.480 51.516 52.037 -0.068 0.000 0.708 489 A CB 1.544 20.454 19.000 -0.149 0.000 1.257 489 A HN 0.693 nan 8.150 nan 0.000 0.414 490 I N -0.372 120.327 120.570 0.215 0.000 2.865 490 I HA 0.944 5.096 4.170 -0.030 0.000 0.302 490 I C -0.673 175.548 176.117 0.174 0.000 1.140 490 I CA -0.980 60.390 61.300 0.117 0.000 1.021 490 I CB 2.480 40.492 38.000 0.020 0.000 1.233 490 I HN 0.985 nan 8.210 nan 0.000 0.427 491 H N 2.390 121.569 119.070 0.183 0.000 2.933 491 H HA 0.732 5.271 4.556 -0.030 0.000 0.310 491 H C 0.251 175.706 175.328 0.212 0.000 1.351 491 H CA -0.361 55.716 56.048 0.048 0.000 1.137 491 H CB 1.023 30.680 29.762 -0.175 0.000 1.853 491 H HN 0.644 nan 8.280 nan 0.000 0.539 492 A N -0.136 122.907 122.820 0.372 0.000 1.978 492 A HA -0.150 4.152 4.320 -0.030 0.000 0.220 492 A C 1.343 179.111 177.584 0.308 0.000 1.170 492 A CA 1.837 54.065 52.037 0.318 0.000 0.636 492 A CB -0.778 18.322 19.000 0.167 0.000 0.810 492 A HN 0.760 nan 8.150 nan 0.000 0.448 493 E N -0.163 120.344 120.200 0.513 0.000 2.465 493 E HA 0.021 4.353 4.350 -0.030 0.000 0.191 493 E C 1.126 177.869 176.600 0.238 0.000 1.053 493 E CA 0.495 57.124 56.400 0.381 0.000 0.869 493 E CB 0.077 30.074 29.700 0.494 0.000 0.977 493 E HN 0.708 nan 8.360 nan 0.000 0.483 494 S N 0.137 115.860 115.700 0.038 0.000 2.554 494 S HA 0.121 4.573 4.470 -0.030 0.000 0.226 494 S C 0.500 175.057 174.600 -0.073 0.000 0.980 494 S CA -0.481 57.654 58.200 -0.109 0.000 0.939 494 S CB 0.155 63.153 63.200 -0.338 0.000 0.832 494 S HN -0.028 nan 8.310 nan 0.000 0.486 495 K N 1.338 121.653 120.400 -0.142 0.000 2.249 495 K HA 0.380 4.683 4.320 -0.030 0.000 0.280 495 K C -0.552 175.885 176.600 -0.272 0.000 1.033 495 K CA -0.649 55.347 56.287 -0.485 0.000 0.946 495 K CB 0.409 32.514 32.500 -0.658 0.000 1.005 495 K HN 0.139 nan 8.250 nan 0.000 0.469 496 L N 0.000 121.063 121.223 -0.266 0.000 2.949 496 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 496 L CA 0.000 54.744 54.840 -0.160 0.000 0.813 496 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502