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 1uko_1_D DATA FIRST_RESID 6 DATA SEQUENCE NMLLNYVPVY VMLPLGVVNV DNVFEDPDGL KEQLLQLRAA GVDGVMVDVW DATA SEQUENCE WGIIELKGPK QYDWRAYRSL LQLVQECGLT LQAIMSFHQC GGNVGDIVNI DATA SEQUENCE PIPQWVLDIG ESNHDIFYTN RSGTRNKEYL TVGVDNEPIF HGRTAIEIYS DATA SEQUENCE DYMKSFRENM SDFLESGLII DIEVGLGPAG ELRYPSYPQS QGWEFPGIGE DATA SEQUENCE FQCYDKYLKA DFKAAVARAG HPEWELPDDA GKYNDVPEST GFFKSNGTYV DATA SEQUENCE TEKGKFFLTW YSNKLLNHGD QILDEANKAF LGCKVKLAIK VSGIHWWYKV DATA SEQUENCE ENHAAELTAG YYNLNDRDGY RPIARMLSRH HAILNFTCLE MRDSEQPSDA DATA SEQUENCE KSGPQELVQQ VLSGGWREYI RVAGENALPR YDATAYNQII LNARPQGVNN DATA SEQUENCE NGPPKLSMFG VTYLRLSDDL LQKSNFNIFK KFVLKMHADQ DYCANPQKYN DATA SEQUENCE HAITPLKPSA PKIPIEVLLE ATKPTRPFPW LDETDMKVDG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.495 175.510 -0.025 0.000 1.280 6 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 6 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 7 M N 1.280 120.867 119.600 -0.022 0.000 2.279 7 M HA -0.022 4.739 4.480 0.468 0.000 0.264 7 M C 1.638 177.943 176.300 0.009 0.000 1.062 7 M CA 0.975 56.267 55.300 -0.013 0.000 1.099 7 M CB -0.630 31.961 32.600 -0.014 0.000 1.394 7 M HN 0.502 nan 8.290 nan 0.000 0.426 8 L N 0.124 121.342 121.223 -0.007 0.000 2.131 8 L HA -0.135 4.486 4.340 0.468 0.000 0.210 8 L C 2.193 179.071 176.870 0.013 0.000 1.092 8 L CA 1.393 56.221 54.840 -0.021 0.000 0.759 8 L CB -0.786 41.216 42.059 -0.094 0.000 0.903 8 L HN 0.258 nan 8.230 nan 0.000 0.435 9 L N -1.009 120.216 121.223 0.004 0.000 2.465 9 L HA -0.113 4.508 4.340 0.468 0.000 0.224 9 L C 1.553 178.445 176.870 0.036 0.000 1.145 9 L CA 0.627 55.478 54.840 0.018 0.000 0.834 9 L CB -0.432 41.623 42.059 -0.007 0.000 0.944 9 L HN 0.372 nan 8.230 nan 0.000 0.451 10 N N -1.194 117.524 118.700 0.030 0.000 2.236 10 N HA -0.026 4.995 4.740 0.468 0.000 0.196 10 N C -0.016 175.512 175.510 0.030 0.000 1.114 10 N CA -0.113 52.943 53.050 0.010 0.000 0.859 10 N CB 0.617 39.090 38.487 -0.022 0.000 0.982 10 N HN 0.154 nan 8.380 nan 0.000 0.493 11 Y N 2.388 122.616 120.300 -0.120 0.000 2.496 11 Y HA 0.133 4.962 4.550 0.465 0.000 0.334 11 Y C -0.374 175.355 175.900 -0.286 0.000 1.080 11 Y CA -0.222 57.745 58.100 -0.222 0.000 1.355 11 Y CB 0.401 38.670 38.460 -0.319 0.000 1.193 11 Y HN -0.299 nan 8.280 nan 0.000 0.523 12 V N 10.061 129.836 119.914 -0.232 0.000 2.357 12 V HA 0.318 4.719 4.120 0.468 0.000 0.284 12 V C -2.069 173.805 176.094 -0.367 0.000 1.018 12 V CA -2.133 60.050 62.300 -0.195 0.000 0.841 12 V CB 1.256 33.024 31.823 -0.090 0.000 0.991 12 V HN 0.735 nan 8.190 nan 0.000 0.437 13 P HA 0.077 nan 4.420 nan 0.000 0.265 13 P C -0.687 176.421 177.300 -0.319 0.000 1.193 13 P CA 0.240 63.113 63.100 -0.378 0.000 0.765 13 P CB 1.135 32.654 31.700 -0.302 0.000 0.823 14 V N 5.066 124.716 119.914 -0.439 0.000 2.417 14 V HA 0.332 4.733 4.120 0.468 0.000 0.291 14 V C -0.299 175.550 176.094 -0.409 0.000 1.024 14 V CA -0.393 61.716 62.300 -0.318 0.000 0.861 14 V CB 0.684 32.265 31.823 -0.404 0.000 0.985 14 V HN 0.414 nan 8.190 nan 0.000 0.436 15 Y N 2.657 123.071 120.300 0.191 0.000 2.509 15 Y HA 0.729 5.560 4.550 0.467 0.000 0.341 15 Y C -0.029 176.046 175.900 0.291 0.000 1.038 15 Y CA -1.072 57.157 58.100 0.215 0.000 1.089 15 Y CB 2.157 40.724 38.460 0.179 0.000 1.241 15 Y HN 0.328 nan 8.280 nan 0.000 0.468 16 V N 3.618 123.773 119.914 0.402 0.000 2.444 16 V HA 0.262 4.663 4.120 0.468 0.000 0.294 16 V C -0.252 176.002 176.094 0.265 0.000 1.022 16 V CA -0.916 61.605 62.300 0.369 0.000 0.850 16 V CB 1.468 33.475 31.823 0.306 0.000 0.992 16 V HN 0.756 nan 8.190 nan 0.000 0.426 17 M N 5.896 125.630 119.600 0.224 0.000 2.238 17 M HA 0.315 5.076 4.480 0.468 0.000 0.350 17 M C -0.482 175.895 176.300 0.127 0.000 1.321 17 M CA 0.619 56.005 55.300 0.143 0.000 1.097 17 M CB 0.039 32.694 32.600 0.091 0.000 1.713 17 M HN 0.509 nan 8.290 nan 0.000 0.455 18 L N 6.973 128.264 121.223 0.113 0.000 2.472 18 L HA 0.349 4.970 4.340 0.468 0.000 0.260 18 L C -1.958 174.976 176.870 0.106 0.000 1.209 18 L CA -1.953 52.949 54.840 0.104 0.000 0.817 18 L CB 0.017 42.131 42.059 0.092 0.000 1.106 18 L HN 0.561 nan 8.230 nan 0.000 0.479 19 P HA 0.078 nan 4.420 nan 0.000 0.268 19 P C -0.583 176.793 177.300 0.126 0.000 1.205 19 P CA -0.166 62.992 63.100 0.096 0.000 0.771 19 P CB 0.417 32.165 31.700 0.079 0.000 0.858 20 L N 1.958 123.261 121.223 0.133 0.000 2.461 20 L HA 0.227 4.848 4.340 0.468 0.000 0.272 20 L C 1.707 178.661 176.870 0.141 0.000 1.197 20 L CA 0.700 55.650 54.840 0.183 0.000 0.836 20 L CB -0.612 41.536 42.059 0.148 0.000 1.105 20 L HN 0.778 nan 8.230 nan 0.000 0.477 21 G N 1.674 110.581 108.800 0.178 0.000 2.153 21 G HA2 -0.284 3.957 3.960 0.468 0.000 0.252 21 G HA3 -0.284 3.957 3.960 0.468 0.000 0.252 21 G C 0.784 175.750 174.900 0.110 0.000 0.994 21 G CA 0.458 45.622 45.100 0.107 0.000 0.698 21 G HN 0.598 nan 8.290 nan 0.000 0.521 22 V N -0.835 119.154 119.914 0.125 0.000 2.380 22 V HA -0.032 4.368 4.120 0.468 0.000 0.251 22 V C 1.447 177.600 176.094 0.099 0.000 1.063 22 V CA 2.434 64.803 62.300 0.114 0.000 1.055 22 V CB 0.004 31.866 31.823 0.065 0.000 0.657 22 V HN 0.561 nan 8.190 nan 0.000 0.455 23 V N 2.722 122.625 119.914 -0.017 0.000 2.384 23 V HA 0.378 4.779 4.120 0.468 0.000 0.287 23 V C -0.045 176.078 176.094 0.048 0.000 1.020 23 V CA -0.535 61.715 62.300 -0.084 0.000 0.850 23 V CB 1.400 32.902 31.823 -0.535 0.000 0.987 23 V HN 0.816 nan 8.190 nan 0.000 0.436 24 N N 4.147 122.884 118.700 0.063 0.000 2.379 24 N HA 0.160 5.180 4.740 0.468 0.000 0.260 24 N C 1.181 176.717 175.510 0.044 0.000 1.254 24 N CA -0.085 52.992 53.050 0.046 0.000 0.958 24 N CB 0.674 39.181 38.487 0.033 0.000 1.208 24 N HN 0.381 nan 8.380 nan 0.000 0.532 25 V N -3.822 116.091 119.914 -0.000 0.000 2.660 25 V HA -0.158 4.243 4.120 0.468 0.000 0.257 25 V C 0.393 176.499 176.094 0.019 0.000 1.088 25 V CA 1.841 64.134 62.300 -0.012 0.000 1.106 25 V CB -0.747 31.045 31.823 -0.053 0.000 0.686 25 V HN 0.550 nan 8.190 nan 0.000 0.481 26 D N 0.353 120.770 120.400 0.028 0.000 2.325 26 D HA 0.129 5.050 4.640 0.468 0.000 0.225 26 D C 0.835 177.170 176.300 0.058 0.000 1.096 26 D CA 0.246 54.267 54.000 0.035 0.000 0.844 26 D CB -0.519 40.297 40.800 0.026 0.000 0.925 26 D HN 0.548 nan 8.370 nan 0.000 0.513 27 N N 0.378 119.127 118.700 0.081 0.000 2.738 27 N HA -0.177 4.844 4.740 0.468 0.000 0.249 27 N C -1.396 174.173 175.510 0.098 0.000 1.047 27 N CA 0.258 53.374 53.050 0.110 0.000 0.707 27 N CB -1.123 37.432 38.487 0.114 0.000 0.937 27 N HN -0.028 nan 8.380 nan 0.000 0.545 28 V N 2.004 121.971 119.914 0.088 0.000 2.588 28 V HA 0.403 4.804 4.120 0.468 0.000 0.304 28 V C -0.020 176.168 176.094 0.156 0.000 1.042 28 V CA -0.946 61.416 62.300 0.104 0.000 0.877 28 V CB 1.643 33.510 31.823 0.072 0.000 0.996 28 V HN 0.195 nan 8.190 nan 0.000 0.425 29 F N 4.061 123.998 119.950 -0.021 0.000 2.515 29 F HA 0.379 5.188 4.527 0.469 0.000 0.353 29 F C 1.220 177.010 175.800 -0.017 0.000 1.213 29 F CA -0.537 57.440 58.000 -0.039 0.000 1.194 29 F CB -0.091 38.889 39.000 -0.033 0.000 1.488 29 F HN 0.740 nan 8.300 nan 0.000 0.619 30 E N 1.836 122.102 120.200 0.109 0.000 2.012 30 E HA -0.224 4.407 4.350 0.468 0.000 0.197 30 E C 0.040 176.526 176.600 -0.190 0.000 1.007 30 E CA 1.489 57.863 56.400 -0.042 0.000 0.816 30 E CB 0.065 29.773 29.700 0.013 0.000 0.762 30 E HN 0.446 nan 8.360 nan 0.000 0.451 31 D N -0.790 119.496 120.400 -0.190 0.000 2.483 31 D HA 0.129 5.050 4.640 0.468 0.000 0.281 31 D C -2.128 173.966 176.300 -0.343 0.000 1.174 31 D CA -2.103 51.766 54.000 -0.218 0.000 0.938 31 D CB 1.022 41.776 40.800 -0.077 0.000 1.002 31 D HN -0.135 nan 8.370 nan 0.000 0.501 32 P HA -0.033 nan 4.420 nan 0.000 0.216 32 P C 0.915 178.100 177.300 -0.191 0.000 1.153 32 P CA 0.619 63.335 63.100 -0.640 0.000 0.844 32 P CB 0.485 31.719 31.700 -0.776 0.000 0.787 33 D N -0.572 119.729 120.400 -0.166 0.000 2.117 33 D HA -0.098 4.823 4.640 0.468 0.000 0.197 33 D C 2.237 178.506 176.300 -0.051 0.000 0.987 33 D CA 1.718 55.669 54.000 -0.081 0.000 0.829 33 D CB -0.920 39.835 40.800 -0.075 0.000 0.961 33 D HN 0.166 nan 8.370 nan 0.000 0.460 34 G N 1.104 109.869 108.800 -0.058 0.000 2.402 34 G HA2 -0.205 4.036 3.960 0.468 0.000 0.216 34 G HA3 -0.205 4.036 3.960 0.468 0.000 0.216 34 G C 1.650 176.549 174.900 -0.003 0.000 1.162 34 G CA 0.402 45.484 45.100 -0.031 0.000 0.777 34 G HN 0.201 nan 8.290 nan 0.000 0.539 35 L N 0.781 122.022 121.223 0.030 0.000 2.027 35 L HA 0.128 4.749 4.340 0.468 0.000 0.206 35 L C 2.636 179.548 176.870 0.071 0.000 1.074 35 L CA 2.288 57.178 54.840 0.085 0.000 0.745 35 L CB -0.525 41.660 42.059 0.209 0.000 0.898 35 L HN 0.207 nan 8.230 nan 0.000 0.433 36 K N -0.706 119.735 120.400 0.069 0.000 2.113 36 K HA -0.254 4.347 4.320 0.468 0.000 0.208 36 K C 2.092 178.708 176.600 0.026 0.000 1.047 36 K CA 1.612 57.933 56.287 0.057 0.000 0.928 36 K CB -0.170 32.357 32.500 0.045 0.000 0.716 36 K HN 0.349 nan 8.250 nan 0.000 0.446 37 E N 1.086 121.289 120.200 0.005 0.000 2.051 37 E HA -0.206 4.424 4.350 0.468 0.000 0.192 37 E C 1.998 178.582 176.600 -0.027 0.000 0.991 37 E CA 1.518 57.910 56.400 -0.013 0.000 0.799 37 E CB -0.011 29.674 29.700 -0.026 0.000 0.748 37 E HN 0.477 nan 8.360 nan 0.000 0.449 38 Q N -0.119 119.664 119.800 -0.029 0.000 2.119 38 Q HA -0.058 4.563 4.340 0.468 0.000 0.201 38 Q C 2.538 178.523 176.000 -0.025 0.000 0.972 38 Q CA 0.940 56.708 55.803 -0.058 0.000 0.847 38 Q CB -0.067 28.643 28.738 -0.047 0.000 0.903 38 Q HN 0.281 nan 8.270 nan 0.000 0.433 39 L N 0.361 121.595 121.223 0.017 0.000 2.083 39 L HA -0.183 4.438 4.340 0.468 0.000 0.209 39 L C 2.279 179.172 176.870 0.037 0.000 1.083 39 L CA 0.833 55.698 54.840 0.041 0.000 0.752 39 L CB -0.410 41.684 42.059 0.058 0.000 0.899 39 L HN 0.249 nan 8.230 nan 0.000 0.433 40 L N -0.672 120.567 121.223 0.026 0.000 2.083 40 L HA -0.232 4.388 4.340 0.468 0.000 0.209 40 L C 2.741 179.637 176.870 0.044 0.000 1.083 40 L CA 1.300 56.155 54.840 0.026 0.000 0.752 40 L CB -0.437 41.633 42.059 0.019 0.000 0.899 40 L HN 0.344 nan 8.230 nan 0.000 0.433 41 Q N -0.352 119.470 119.800 0.036 0.000 2.119 41 Q HA -0.166 4.454 4.340 0.468 0.000 0.201 41 Q C 2.362 178.515 176.000 0.256 0.000 0.972 41 Q CA 1.160 57.017 55.803 0.090 0.000 0.847 41 Q CB -0.082 28.591 28.738 -0.108 0.000 0.903 41 Q HN 0.534 nan 8.270 nan 0.000 0.433 42 L N 0.257 121.589 121.223 0.182 0.000 1.994 42 L HA -0.200 4.421 4.340 0.468 0.000 0.208 42 L C 2.660 179.627 176.870 0.162 0.000 1.071 42 L CA 1.412 56.408 54.840 0.259 0.000 0.745 42 L CB -0.493 41.666 42.059 0.166 0.000 0.892 42 L HN 0.188 nan 8.230 nan 0.000 0.431 43 R N 1.048 121.586 120.500 0.063 0.000 2.096 43 R HA -0.199 4.422 4.340 0.468 0.000 0.240 43 R C 2.195 178.467 176.300 -0.046 0.000 1.139 43 R CA 1.960 58.031 56.100 -0.048 0.000 0.952 43 R CB -0.703 29.562 30.300 -0.058 0.000 0.854 43 R HN 0.302 nan 8.270 nan 0.000 0.436 44 A N 0.202 123.041 122.820 0.031 0.000 1.978 44 A HA -0.024 4.577 4.320 0.468 0.000 0.220 44 A C 2.325 179.933 177.584 0.041 0.000 1.170 44 A CA 1.692 53.753 52.037 0.041 0.000 0.636 44 A CB -0.916 18.134 19.000 0.085 0.000 0.810 44 A HN 0.580 nan 8.150 nan 0.000 0.448 45 A N -2.120 120.750 122.820 0.083 0.000 2.206 45 A HA 0.398 4.999 4.320 0.468 0.000 0.211 45 A C 1.802 179.344 177.584 -0.070 0.000 1.158 45 A CA 1.299 53.322 52.037 -0.023 0.000 0.761 45 A CB -0.746 18.244 19.000 -0.017 0.000 0.801 45 A HN 1.878 nan 8.150 nan 0.000 0.473 46 G N -1.762 107.024 108.800 -0.023 0.000 2.159 46 G HA2 -0.176 4.065 3.960 0.468 0.000 0.227 46 G HA3 -0.176 4.065 3.960 0.468 0.000 0.227 46 G C 0.170 175.117 174.900 0.079 0.000 0.986 46 G CA -0.040 45.082 45.100 0.038 0.000 0.651 46 G HN 0.721 nan 8.290 nan 0.000 0.523 47 V N 0.993 120.915 119.914 0.015 0.000 2.673 47 V HA 0.177 4.578 4.120 0.468 0.000 0.303 47 V C 1.588 177.704 176.094 0.036 0.000 1.046 47 V CA 1.343 63.663 62.300 0.034 0.000 1.126 47 V CB 1.012 32.920 31.823 0.143 0.000 0.934 47 V HN 0.415 nan 8.190 nan 0.000 0.487 48 D N 2.332 122.736 120.400 0.007 0.000 2.120 48 D HA 0.243 5.164 4.640 0.468 0.000 0.202 48 D C 0.897 177.237 176.300 0.067 0.000 0.972 48 D CA 1.499 55.540 54.000 0.069 0.000 0.837 48 D CB 0.081 40.758 40.800 -0.206 0.000 0.989 48 D HN 0.771 nan 8.370 nan 0.000 0.469 49 G N -1.163 107.640 108.800 0.005 0.000 2.706 49 G HA2 0.544 4.785 3.960 0.468 0.000 0.307 49 G HA3 0.544 4.785 3.960 0.468 0.000 0.307 49 G C -1.502 173.635 174.900 0.396 0.000 1.307 49 G CA -0.272 45.032 45.100 0.339 0.000 0.790 49 G HN 0.224 nan 8.290 nan 0.000 0.503 50 V N -2.837 117.296 119.914 0.365 0.000 3.141 50 V HA 0.906 5.306 4.120 0.468 0.000 0.312 50 V C -0.414 175.802 176.094 0.203 0.000 1.157 50 V CA -1.067 61.395 62.300 0.271 0.000 1.041 50 V CB 2.001 33.927 31.823 0.171 0.000 1.071 50 V HN 1.041 nan 8.190 nan 0.000 0.441 51 M N 2.131 121.823 119.600 0.153 0.000 2.530 51 M HA 0.867 5.628 4.480 0.468 0.000 0.307 51 M C -1.998 174.338 176.300 0.059 0.000 1.161 51 M CA -0.762 54.583 55.300 0.075 0.000 0.903 51 M CB 2.131 34.770 32.600 0.065 0.000 1.711 51 M HN 0.872 nan 8.290 nan 0.000 0.451 52 V N 3.453 123.379 119.914 0.020 0.000 2.932 52 V HA 0.443 4.844 4.120 0.468 0.000 0.307 52 V C -1.507 174.542 176.094 -0.075 0.000 1.147 52 V CA -0.661 61.656 62.300 0.028 0.000 0.951 52 V CB 2.544 34.424 31.823 0.095 0.000 1.031 52 V HN 0.896 nan 8.190 nan 0.000 0.426 53 D N 3.569 123.870 120.400 -0.165 0.000 2.312 53 D HA 0.301 5.221 4.640 0.468 0.000 0.252 53 D C -0.391 175.592 176.300 -0.528 0.000 1.150 53 D CA 0.165 53.806 54.000 -0.597 0.000 0.870 53 D CB 2.034 42.076 40.800 -1.262 0.000 1.153 53 D HN 0.349 nan 8.370 nan 0.000 0.457 54 V N 4.468 124.055 119.914 -0.544 0.000 2.218 54 V HA 0.091 4.491 4.120 0.468 0.000 0.261 54 V C -0.183 175.702 176.094 -0.348 0.000 1.142 54 V CA -0.861 61.129 62.300 -0.517 0.000 0.965 54 V CB -0.557 31.026 31.823 -0.400 0.000 1.190 54 V HN 0.445 nan 8.190 nan 0.000 0.478 55 W N 3.108 124.414 121.300 0.011 0.000 2.417 55 W HA 0.035 4.978 4.660 0.471 0.000 0.332 55 W C 1.095 177.704 176.519 0.151 0.000 1.413 55 W CA -0.146 57.225 57.345 0.043 0.000 1.299 55 W CB 0.293 29.804 29.460 0.085 0.000 1.304 55 W HN 0.737 nan 8.180 nan 0.000 0.565 56 W N 3.513 124.872 121.300 0.097 0.000 2.358 56 W HA -0.123 4.820 4.660 0.471 0.000 0.303 56 W C 1.970 178.602 176.519 0.187 0.000 1.208 56 W CA 2.078 59.456 57.345 0.056 0.000 1.274 56 W CB -0.870 28.538 29.460 -0.087 0.000 1.138 56 W HN 0.412 nan 8.180 nan 0.000 0.515 57 G N 0.444 109.336 108.800 0.154 0.000 2.498 57 G HA2 -0.204 4.037 3.960 0.468 0.000 0.219 57 G HA3 -0.204 4.037 3.960 0.468 0.000 0.219 57 G C 1.481 176.395 174.900 0.024 0.000 1.119 57 G CA 1.257 46.312 45.100 -0.075 0.000 0.766 57 G HN 0.383 nan 8.290 nan 0.000 0.552 58 I N 0.103 120.785 120.570 0.187 0.000 2.729 58 I HA 0.061 4.512 4.170 0.468 0.000 0.256 58 I C 2.312 178.528 176.117 0.165 0.000 1.115 58 I CA -0.008 61.409 61.300 0.195 0.000 1.446 58 I CB -0.049 38.162 38.000 0.351 0.000 1.176 58 I HN -0.019 nan 8.210 nan 0.000 0.446 59 I N 0.895 121.581 120.570 0.193 0.000 2.179 59 I HA -0.232 4.219 4.170 0.468 0.000 0.242 59 I C 1.782 177.962 176.117 0.106 0.000 1.088 59 I CA 1.731 63.046 61.300 0.025 0.000 1.357 59 I CB -0.928 36.982 38.000 -0.150 0.000 1.051 59 I HN 0.317 nan 8.210 nan 0.000 0.409 60 E N 0.657 121.036 120.200 0.298 0.000 2.511 60 E HA 0.035 4.666 4.350 0.468 0.000 0.214 60 E C 1.514 178.249 176.600 0.225 0.000 1.062 60 E CA -0.269 56.300 56.400 0.281 0.000 1.213 60 E CB 0.253 30.326 29.700 0.621 0.000 1.214 60 E HN 0.155 nan 8.360 nan 0.000 0.441 61 L N 0.758 122.047 121.223 0.110 0.000 2.027 61 L HA -0.089 4.532 4.340 0.468 0.000 0.206 61 L C 1.867 178.825 176.870 0.146 0.000 1.074 61 L CA 1.822 56.720 54.840 0.096 0.000 0.745 61 L CB -0.153 41.928 42.059 0.037 0.000 0.898 61 L HN -0.028 nan 8.230 nan 0.000 0.433 62 K N 0.168 120.604 120.400 0.060 0.000 2.127 62 K HA 0.082 4.683 4.320 0.468 0.000 0.208 62 K C 0.783 177.355 176.600 -0.046 0.000 1.047 62 K CA 1.028 57.320 56.287 0.008 0.000 0.927 62 K CB -0.608 31.873 32.500 -0.030 0.000 0.716 62 K HN 0.628 nan 8.250 nan 0.000 0.450 63 G N -2.325 106.395 108.800 -0.132 0.000 2.313 63 G HA2 0.195 4.436 3.960 0.468 0.000 0.296 63 G HA3 0.195 4.436 3.960 0.468 0.000 0.296 63 G C -3.053 171.351 174.900 -0.827 0.000 1.356 63 G CA -1.212 43.563 45.100 -0.541 0.000 0.833 63 G HN -0.291 nan 8.290 nan 0.000 0.552 64 P HA 0.207 nan 4.420 nan 0.000 0.258 64 P C 0.069 177.063 177.300 -0.510 0.000 1.187 64 P CA 0.684 63.166 63.100 -1.030 0.000 0.767 64 P CB 0.248 31.351 31.700 -0.996 0.000 0.770 65 K N 0.852 120.996 120.400 -0.427 0.000 3.281 65 K HA -0.232 4.368 4.320 0.468 0.000 0.295 65 K C -0.340 175.829 176.600 -0.718 0.000 1.233 65 K CA 0.750 56.670 56.287 -0.610 0.000 0.866 65 K CB -1.470 30.938 32.500 -0.154 0.000 1.265 65 K HN 0.640 nan 8.250 nan 0.000 0.482 66 Q N 0.866 120.290 119.800 -0.626 0.000 2.509 66 Q HA 0.229 4.850 4.340 0.468 0.000 0.236 66 Q C -1.057 174.745 176.000 -0.330 0.000 1.073 66 Q CA -0.317 55.277 55.803 -0.348 0.000 0.867 66 Q CB 0.361 28.966 28.738 -0.222 0.000 1.181 66 Q HN 0.127 nan 8.270 nan 0.000 0.526 67 Y N 0.600 120.896 120.300 -0.007 0.000 2.330 67 Y HA 0.281 5.112 4.550 0.469 0.000 0.336 67 Y C 0.166 175.919 175.900 -0.245 0.000 1.036 67 Y CA -1.244 56.740 58.100 -0.192 0.000 1.125 67 Y CB 1.107 39.477 38.460 -0.151 0.000 1.194 67 Y HN 0.364 nan 8.280 nan 0.000 0.469 68 D N 2.684 122.954 120.400 -0.217 0.000 2.454 68 D HA 0.183 5.103 4.640 0.468 0.000 0.247 68 D C -0.862 175.357 176.300 -0.135 0.000 1.129 68 D CA -0.783 53.170 54.000 -0.078 0.000 0.877 68 D CB 0.385 41.189 40.800 0.006 0.000 1.082 68 D HN 0.602 nan 8.370 nan 0.000 0.537 69 W N 2.913 124.327 121.300 0.190 0.000 3.220 69 W HA 0.239 5.180 4.660 0.469 0.000 0.328 69 W C 2.001 178.639 176.519 0.198 0.000 1.205 69 W CA -0.524 56.937 57.345 0.192 0.000 1.773 69 W CB 0.371 29.893 29.460 0.104 0.000 1.086 69 W HN 0.260 nan 8.180 nan 0.000 0.622 70 R N 1.049 121.750 120.500 0.335 0.000 2.115 70 R HA -0.237 4.384 4.340 0.468 0.000 0.239 70 R C 2.381 178.829 176.300 0.246 0.000 1.133 70 R CA 2.125 58.379 56.100 0.256 0.000 0.935 70 R CB -1.081 29.330 30.300 0.184 0.000 0.853 70 R HN 0.200 nan 8.270 nan 0.000 0.433 71 A N 0.273 123.227 122.820 0.222 0.000 1.902 71 A HA -0.190 4.410 4.320 0.468 0.000 0.217 71 A C 2.004 179.622 177.584 0.056 0.000 1.181 71 A CA 1.320 53.450 52.037 0.156 0.000 0.623 71 A CB -0.779 18.287 19.000 0.111 0.000 0.818 71 A HN 0.370 nan 8.150 nan 0.000 0.443 72 Y N -0.195 120.197 120.300 0.153 0.000 2.274 72 Y HA -0.145 4.686 4.550 0.469 0.000 0.290 72 Y C 2.670 178.598 175.900 0.047 0.000 1.145 72 Y CA 1.708 59.873 58.100 0.109 0.000 1.203 72 Y CB -0.152 38.487 38.460 0.298 0.000 0.984 72 Y HN 0.233 nan 8.280 nan 0.000 0.533 73 R N -0.910 119.766 120.500 0.294 0.000 2.096 73 R HA -0.133 4.488 4.340 0.468 0.000 0.235 73 R C 2.303 178.731 176.300 0.213 0.000 1.127 73 R CA 1.508 57.786 56.100 0.297 0.000 0.968 73 R CB -0.370 30.146 30.300 0.360 0.000 0.861 73 R HN 0.198 nan 8.270 nan 0.000 0.440 74 S N 1.135 116.934 115.700 0.165 0.000 2.383 74 S HA -0.102 4.649 4.470 0.468 0.000 0.227 74 S C 1.748 176.365 174.600 0.028 0.000 1.026 74 S CA 0.713 59.033 58.200 0.200 0.000 0.981 74 S CB -0.148 63.258 63.200 0.342 0.000 0.818 74 S HN 0.164 nan 8.310 nan 0.000 0.472 75 L N 1.650 122.652 121.223 -0.368 0.000 1.976 75 L HA 0.007 4.627 4.340 0.468 0.000 0.209 75 L C 1.936 178.607 176.870 -0.333 0.000 1.071 75 L CA 1.640 56.041 54.840 -0.732 0.000 0.746 75 L CB -0.863 40.701 42.059 -0.824 0.000 0.890 75 L HN 0.152 nan 8.230 nan 0.000 0.432 76 L N -0.386 120.630 121.223 -0.344 0.000 2.079 76 L HA -0.238 4.383 4.340 0.468 0.000 0.210 76 L C 2.671 179.225 176.870 -0.528 0.000 1.081 76 L CA 1.896 56.389 54.840 -0.579 0.000 0.752 76 L CB -0.993 40.379 42.059 -1.144 0.000 0.896 76 L HN 0.493 nan 8.230 nan 0.000 0.433 77 Q N -0.758 118.913 119.800 -0.214 0.000 2.084 77 Q HA -0.217 4.404 4.340 0.468 0.000 0.202 77 Q C 2.121 178.195 176.000 0.124 0.000 0.978 77 Q CA 1.719 57.637 55.803 0.191 0.000 0.844 77 Q CB -0.480 28.460 28.738 0.338 0.000 0.898 77 Q HN 0.390 nan 8.270 nan 0.000 0.426 78 L N -0.654 120.630 121.223 0.101 0.000 2.046 78 L HA -0.097 4.524 4.340 0.468 0.000 0.208 78 L C 2.082 178.999 176.870 0.078 0.000 1.077 78 L CA 1.499 56.418 54.840 0.132 0.000 0.747 78 L CB -0.772 41.429 42.059 0.237 0.000 0.896 78 L HN 0.159 nan 8.230 nan 0.000 0.432 79 V N -0.088 119.836 119.914 0.017 0.000 2.287 79 V HA -0.384 4.016 4.120 0.468 0.000 0.248 79 V C 2.621 178.741 176.094 0.043 0.000 1.053 79 V CA 2.233 64.544 62.300 0.018 0.000 1.027 79 V CB -0.826 30.981 31.823 -0.028 0.000 0.646 79 V HN 0.693 nan 8.190 nan 0.000 0.447 80 Q N 0.040 119.866 119.800 0.044 0.000 2.061 80 Q HA -0.282 4.338 4.340 0.468 0.000 0.204 80 Q C 2.191 178.251 176.000 0.100 0.000 0.984 80 Q CA 2.262 58.124 55.803 0.099 0.000 0.846 80 Q CB -0.173 28.672 28.738 0.178 0.000 0.902 80 Q HN 0.749 nan 8.270 nan 0.000 0.421 81 E N -0.662 119.599 120.200 0.103 0.000 2.265 81 E HA -0.169 4.462 4.350 0.468 0.000 0.196 81 E C 1.760 178.400 176.600 0.067 0.000 0.996 81 E CA 0.987 57.440 56.400 0.088 0.000 0.832 81 E CB -0.017 29.739 29.700 0.093 0.000 0.756 81 E HN 0.386 nan 8.360 nan 0.000 0.491 82 C N 0.255 119.593 119.300 0.063 0.000 2.626 82 C HA 0.225 4.965 4.460 0.468 0.000 0.266 82 C C 1.559 176.566 174.990 0.028 0.000 1.317 82 C CA 0.404 59.449 59.018 0.045 0.000 1.716 82 C CB -1.102 26.668 27.740 0.049 0.000 1.819 82 C HN 0.677 nan 8.230 nan 0.000 0.578 83 G N 0.989 109.816 108.800 0.045 0.000 2.198 83 G HA2 -0.233 4.008 3.960 0.468 0.000 0.257 83 G HA3 -0.233 4.008 3.960 0.468 0.000 0.257 83 G C -0.284 174.639 174.900 0.039 0.000 1.042 83 G CA 0.059 45.184 45.100 0.041 0.000 0.791 83 G HN 0.526 nan 8.290 nan 0.000 0.502 84 L N 0.223 121.486 121.223 0.067 0.000 2.333 84 L HA 0.774 5.395 4.340 0.468 0.000 0.269 84 L C 1.037 177.991 176.870 0.141 0.000 1.010 84 L CA -0.622 54.277 54.840 0.098 0.000 0.818 84 L CB 2.148 44.259 42.059 0.087 0.000 1.306 84 L HN 0.322 nan 8.230 nan 0.000 0.430 85 T N -0.322 114.357 114.554 0.208 0.000 2.912 85 T HA 0.606 5.237 4.350 0.468 0.000 0.280 85 T C -0.647 174.177 174.700 0.207 0.000 0.989 85 T CA -0.757 61.476 62.100 0.221 0.000 0.995 85 T CB 1.897 70.948 68.868 0.306 0.000 1.077 85 T HN 0.355 nan 8.240 nan 0.000 0.531 86 L N 0.967 122.273 121.223 0.138 0.000 2.410 86 L HA 0.421 5.042 4.340 0.468 0.000 0.270 86 L C -1.145 175.738 176.870 0.023 0.000 0.983 86 L CA -0.624 54.267 54.840 0.086 0.000 0.822 86 L CB 2.091 44.173 42.059 0.038 0.000 1.285 86 L HN 0.904 nan 8.230 nan 0.000 0.409 87 Q N 3.890 123.676 119.800 -0.024 0.000 2.340 87 Q HA 0.624 5.245 4.340 0.468 0.000 0.259 87 Q C -0.366 175.590 176.000 -0.074 0.000 0.964 87 Q CA -0.505 55.241 55.803 -0.096 0.000 0.900 87 Q CB 1.946 30.584 28.738 -0.166 0.000 1.228 87 Q HN 0.688 nan 8.270 nan 0.000 0.449 88 A N 4.294 127.052 122.820 -0.103 0.000 2.276 88 A HA 0.548 5.149 4.320 0.468 0.000 0.316 88 A C -0.370 177.056 177.584 -0.262 0.000 1.229 88 A CA -0.622 51.327 52.037 -0.147 0.000 0.851 88 A CB 0.346 19.284 19.000 -0.103 0.000 1.165 88 A HN 0.778 nan 8.150 nan 0.000 0.513 89 I N 3.470 123.878 120.570 -0.270 0.000 2.331 89 I HA 0.183 4.634 4.170 0.468 0.000 0.292 89 I C -0.019 175.849 176.117 -0.415 0.000 0.998 89 I CA -0.399 60.717 61.300 -0.306 0.000 1.267 89 I CB 1.449 39.285 38.000 -0.274 0.000 1.386 89 I HN 0.509 nan 8.210 nan 0.000 0.476 90 M N 5.157 124.500 119.600 -0.430 0.000 2.775 90 M HA 0.131 4.892 4.480 0.468 0.000 0.313 90 M C 0.058 175.846 176.300 -0.854 0.000 1.429 90 M CA 0.177 55.098 55.300 -0.631 0.000 1.494 90 M CB -0.515 31.810 32.600 -0.458 0.000 1.274 90 M HN 0.408 nan 8.290 nan 0.000 0.491 91 S N 2.998 118.275 115.700 -0.705 0.000 3.530 91 S HA 0.223 4.974 4.470 0.468 0.000 0.279 91 S C 0.339 174.733 174.600 -0.343 0.000 1.280 91 S CA -0.352 57.558 58.200 -0.483 0.000 0.946 91 S CB -0.804 61.827 63.200 -0.948 0.000 1.501 91 S HN 0.380 nan 8.310 nan 0.000 0.498 92 F N 3.590 123.578 119.950 0.062 0.000 2.843 92 F HA 0.179 4.985 4.527 0.466 0.000 0.290 92 F C 1.489 177.594 175.800 0.508 0.000 1.221 92 F CA -0.454 57.578 58.000 0.054 0.000 1.413 92 F CB -0.488 38.211 39.000 -0.501 0.000 1.019 92 F HN 0.547 nan 8.300 nan 0.000 0.512 93 H N -1.752 117.638 119.070 0.534 0.000 2.941 93 H HA 0.379 5.216 4.556 0.469 0.000 0.344 93 H C -0.931 174.697 175.328 0.501 0.000 1.235 93 H CA -1.277 55.100 56.048 0.549 0.000 1.149 93 H CB 0.833 30.836 29.762 0.402 0.000 1.885 93 H HN 0.143 nan 8.280 nan 0.000 0.558 94 Q N 0.602 120.618 119.800 0.360 0.000 2.327 94 Q HA 0.329 4.949 4.340 0.468 0.000 0.254 94 Q C -0.869 175.129 176.000 -0.002 0.000 0.952 94 Q CA -0.480 55.385 55.803 0.103 0.000 0.884 94 Q CB 0.846 29.630 28.738 0.077 0.000 1.224 94 Q HN 0.589 nan 8.270 nan 0.000 0.422 95 C N 4.376 123.435 119.300 -0.401 0.000 2.329 95 C HA 0.826 5.567 4.460 0.468 0.000 0.329 95 C C 0.829 175.643 174.990 -0.293 0.000 1.275 95 C CA 0.976 59.650 59.018 -0.573 0.000 1.726 95 C CB -0.600 26.229 27.740 -1.519 0.000 2.291 95 C HN 1.112 nan 8.230 nan 0.000 0.514 96 G N 3.868 112.586 108.800 -0.135 0.000 2.539 96 G HA2 0.333 4.574 3.960 0.468 0.000 0.256 96 G HA3 0.333 4.574 3.960 0.468 0.000 0.256 96 G C 0.846 175.706 174.900 -0.068 0.000 1.233 96 G CA 0.729 45.774 45.100 -0.092 0.000 0.936 96 G HN 2.617 nan 8.290 nan 0.000 0.571 97 G N -1.986 106.773 108.800 -0.068 0.000 2.201 97 G HA2 -0.141 4.100 3.960 0.468 0.000 0.212 97 G HA3 -0.141 4.100 3.960 0.468 0.000 0.212 97 G C 0.128 175.002 174.900 -0.043 0.000 0.994 97 G CA 1.021 46.086 45.100 -0.058 0.000 0.644 97 G HN 1.447 nan 8.290 nan 0.000 0.508 98 N N -0.163 118.517 118.700 -0.033 0.000 2.404 98 N HA 0.510 5.530 4.740 0.468 0.000 0.297 98 N C 0.018 175.514 175.510 -0.023 0.000 1.163 98 N CA -0.242 52.795 53.050 -0.022 0.000 0.864 98 N CB 2.238 40.720 38.487 -0.008 0.000 1.247 98 N HN 0.327 nan 8.380 nan 0.000 0.510 99 V N 0.991 120.894 119.914 -0.019 0.000 2.493 99 V HA 0.339 4.739 4.120 0.468 0.000 0.292 99 V C 1.252 177.336 176.094 -0.016 0.000 1.016 99 V CA 1.796 64.085 62.300 -0.018 0.000 1.097 99 V CB -0.367 31.447 31.823 -0.016 0.000 0.947 99 V HN 0.996 nan 8.190 nan 0.000 0.479 100 G N 4.828 113.617 108.800 -0.018 0.000 2.339 100 G HA2 -0.188 4.053 3.960 0.468 0.000 0.209 100 G HA3 -0.188 4.053 3.960 0.468 0.000 0.209 100 G C -0.057 174.833 174.900 -0.017 0.000 1.015 100 G CA 0.012 45.103 45.100 -0.015 0.000 0.635 100 G HN 0.745 nan 8.290 nan 0.000 0.499 101 D N 1.127 121.514 120.400 -0.021 0.000 2.451 101 D HA 0.307 5.228 4.640 0.468 0.000 0.254 101 D C 1.805 178.085 176.300 -0.033 0.000 1.204 101 D CA 0.087 54.072 54.000 -0.026 0.000 0.896 101 D CB 0.725 41.504 40.800 -0.036 0.000 1.136 101 D HN 0.357 nan 8.370 nan 0.000 0.499 102 I N 1.451 122.005 120.570 -0.026 0.000 2.233 102 I HA -0.161 4.290 4.170 0.468 0.000 0.243 102 I C 0.902 176.993 176.117 -0.044 0.000 1.093 102 I CA 0.812 62.096 61.300 -0.027 0.000 1.380 102 I CB 0.099 38.090 38.000 -0.014 0.000 1.067 102 I HN 0.111 nan 8.210 nan 0.000 0.413 103 V N 3.226 123.107 119.914 -0.055 0.000 2.348 103 V HA 0.233 4.634 4.120 0.468 0.000 0.270 103 V C -0.490 175.511 176.094 -0.156 0.000 1.037 103 V CA -0.493 61.750 62.300 -0.096 0.000 0.872 103 V CB 0.695 32.466 31.823 -0.087 0.000 1.002 103 V HN 0.267 nan 8.190 nan 0.000 0.464 104 N N 5.950 124.551 118.700 -0.165 0.000 2.443 104 N HA 0.559 5.580 4.740 0.468 0.000 0.269 104 N C -0.873 174.487 175.510 -0.250 0.000 0.985 104 N CA -0.260 52.675 53.050 -0.193 0.000 0.921 104 N CB 2.506 40.918 38.487 -0.126 0.000 1.195 104 N HN 0.537 nan 8.380 nan 0.000 0.492 105 I N 3.690 124.036 120.570 -0.373 0.000 2.623 105 I HA 0.240 4.691 4.170 0.468 0.000 0.275 105 I C -2.190 173.745 176.117 -0.304 0.000 1.108 105 I CA -1.712 59.352 61.300 -0.394 0.000 1.120 105 I CB 1.890 39.470 38.000 -0.699 0.000 1.249 105 I HN 0.127 nan 8.210 nan 0.000 0.500 106 P HA 0.174 nan 4.420 nan 0.000 0.273 106 P C 0.144 177.353 177.300 -0.152 0.000 1.250 106 P CA -0.195 62.819 63.100 -0.143 0.000 0.793 106 P CB 0.982 32.607 31.700 -0.125 0.000 1.011 107 I N -2.909 117.577 120.570 -0.139 0.000 3.194 107 I HA 0.265 4.716 4.170 0.468 0.000 0.283 107 I C -2.277 173.520 176.117 -0.533 0.000 1.199 107 I CA -2.584 58.530 61.300 -0.310 0.000 1.328 107 I CB -1.277 36.593 38.000 -0.216 0.000 1.404 107 I HN 0.089 nan 8.210 nan 0.000 0.618 108 P HA -0.109 nan 4.420 nan 0.000 0.259 108 P C -0.008 176.929 177.300 -0.605 0.000 1.163 108 P CA 0.477 63.080 63.100 -0.828 0.000 0.760 108 P CB 0.433 31.305 31.700 -1.380 0.000 0.762 109 Q N 5.571 125.211 119.800 -0.268 0.000 2.152 109 Q HA -0.189 4.432 4.340 0.468 0.000 0.206 109 Q C 1.591 177.568 176.000 -0.039 0.000 0.985 109 Q CA 2.048 57.787 55.803 -0.108 0.000 0.863 109 Q CB -0.719 28.016 28.738 -0.005 0.000 0.904 109 Q HN 0.701 nan 8.270 nan 0.000 0.422 110 W N -1.088 120.197 121.300 -0.025 0.000 2.421 110 W HA -0.039 4.901 4.660 0.468 0.000 0.270 110 W C 1.113 177.696 176.519 0.106 0.000 1.233 110 W CA 0.872 58.250 57.345 0.056 0.000 1.226 110 W CB -0.659 28.834 29.460 0.055 0.000 1.121 110 W HN 0.017 nan 8.180 nan 0.000 0.579 111 V N 2.187 121.732 119.914 -0.614 0.000 2.446 111 V HA -0.241 4.160 4.120 0.468 0.000 0.244 111 V C 2.682 178.727 176.094 -0.081 0.000 1.039 111 V CA 1.396 63.382 62.300 -0.523 0.000 1.045 111 V CB -0.730 30.551 31.823 -0.905 0.000 0.681 111 V HN 0.093 nan 8.190 nan 0.000 0.459 112 L N -0.147 121.043 121.223 -0.056 0.000 2.131 112 L HA -0.160 4.461 4.340 0.468 0.000 0.210 112 L C 2.301 179.274 176.870 0.172 0.000 1.092 112 L CA 1.278 56.204 54.840 0.144 0.000 0.759 112 L CB -0.757 41.339 42.059 0.062 0.000 0.903 112 L HN 0.339 nan 8.230 nan 0.000 0.435 113 D N 0.551 121.034 120.400 0.140 0.000 2.117 113 D HA -0.160 4.761 4.640 0.468 0.000 0.197 113 D C 2.299 178.695 176.300 0.160 0.000 0.987 113 D CA 1.313 55.411 54.000 0.162 0.000 0.829 113 D CB -0.063 40.855 40.800 0.197 0.000 0.961 113 D HN 0.327 nan 8.370 nan 0.000 0.460 114 I N 1.055 121.724 120.570 0.164 0.000 2.286 114 I HA -0.174 4.277 4.170 0.468 0.000 0.248 114 I C 2.523 178.690 176.117 0.084 0.000 1.115 114 I CA 1.215 62.576 61.300 0.100 0.000 1.392 114 I CB -0.400 37.676 38.000 0.128 0.000 1.065 114 I HN 0.015 nan 8.210 nan 0.000 0.418 115 G N 0.345 109.228 108.800 0.137 0.000 2.442 115 G HA2 -0.221 4.020 3.960 0.468 0.000 0.219 115 G HA3 -0.221 4.020 3.960 0.468 0.000 0.219 115 G C 1.521 176.648 174.900 0.378 0.000 1.141 115 G CA 0.465 45.676 45.100 0.184 0.000 0.763 115 G HN 0.292 nan 8.290 nan 0.000 0.554 116 E N 0.889 121.279 120.200 0.317 0.000 2.110 116 E HA -0.066 4.565 4.350 0.468 0.000 0.193 116 E C 2.628 179.313 176.600 0.141 0.000 0.988 116 E CA 1.064 57.659 56.400 0.325 0.000 0.804 116 E CB -0.282 29.544 29.700 0.210 0.000 0.745 116 E HN 0.369 nan 8.360 nan 0.000 0.458 117 S N 0.200 115.931 115.700 0.052 0.000 2.548 117 S HA 0.027 4.778 4.470 0.468 0.000 0.215 117 S C 0.655 175.188 174.600 -0.112 0.000 0.976 117 S CA -0.165 58.005 58.200 -0.051 0.000 0.908 117 S CB 0.022 63.213 63.200 -0.016 0.000 0.781 117 S HN 0.231 nan 8.310 nan 0.000 0.519 118 N N 0.180 118.843 118.700 -0.062 0.000 2.710 118 N HA 0.186 5.206 4.740 0.468 0.000 0.244 118 N C -0.035 175.507 175.510 0.054 0.000 1.321 118 N CA -0.140 52.879 53.050 -0.052 0.000 0.758 118 N CB 0.374 38.831 38.487 -0.050 0.000 1.284 118 N HN 0.236 nan 8.380 nan 0.000 0.530 119 H N 0.289 119.410 119.070 0.085 0.000 2.518 119 H HA -0.058 4.779 4.556 0.468 0.000 0.289 119 H C 0.349 175.768 175.328 0.152 0.000 1.051 119 H CA 0.510 56.667 56.048 0.181 0.000 1.280 119 H CB 0.481 30.367 29.762 0.207 0.000 1.380 119 H HN 0.518 nan 8.280 nan 0.000 0.566 120 D N 1.265 121.791 120.400 0.210 0.000 2.352 120 D HA -0.038 4.882 4.640 0.468 0.000 0.232 120 D C 1.690 178.121 176.300 0.218 0.000 1.055 120 D CA 0.411 54.546 54.000 0.225 0.000 0.891 120 D CB 0.110 40.994 40.800 0.141 0.000 0.897 120 D HN 0.670 nan 8.370 nan 0.000 0.529 121 I N -3.401 117.126 120.570 -0.072 0.000 3.684 121 I HA 0.116 4.567 4.170 0.468 0.000 0.304 121 I C -0.195 175.716 176.117 -0.343 0.000 1.278 121 I CA 0.064 61.226 61.300 -0.231 0.000 1.272 121 I CB -0.076 37.732 38.000 -0.320 0.000 1.029 121 I HN -0.343 nan 8.210 nan 0.000 0.458 122 F N 0.181 120.215 119.950 0.141 0.000 2.507 122 F HA 0.506 5.314 4.527 0.467 0.000 0.327 122 F C -0.018 175.878 175.800 0.160 0.000 1.068 122 F CA -1.288 56.776 58.000 0.108 0.000 0.965 122 F CB 0.289 39.377 39.000 0.146 0.000 1.192 122 F HN -0.238 nan 8.300 nan 0.000 0.476 123 Y N 0.779 121.344 120.300 0.442 0.000 2.620 123 Y HA 0.256 5.086 4.550 0.467 0.000 0.330 123 Y C 0.649 176.763 175.900 0.356 0.000 1.186 123 Y CA 0.146 58.473 58.100 0.379 0.000 1.467 123 Y CB 0.137 38.811 38.460 0.356 0.000 1.262 123 Y HN 0.413 nan 8.280 nan 0.000 0.550 124 T N 5.163 120.042 114.554 0.541 0.000 2.848 124 T HA 0.262 4.893 4.350 0.468 0.000 0.285 124 T C -0.282 174.672 174.700 0.423 0.000 0.995 124 T CA -1.204 61.146 62.100 0.416 0.000 0.970 124 T CB 0.786 69.876 68.868 0.369 0.000 0.976 124 T HN 0.617 nan 8.240 nan 0.000 0.441 125 N N 1.995 120.863 118.700 0.279 0.000 2.413 125 N HA 0.214 5.235 4.740 0.468 0.000 0.266 125 N C 1.123 176.503 175.510 -0.216 0.000 1.238 125 N CA -0.869 52.268 53.050 0.144 0.000 0.972 125 N CB 0.803 39.349 38.487 0.099 0.000 1.210 125 N HN 0.554 nan 8.380 nan 0.000 0.547 126 R N -0.066 119.964 120.500 -0.783 0.000 2.117 126 R HA -0.082 4.539 4.340 0.468 0.000 0.243 126 R C 1.279 177.304 176.300 -0.458 0.000 1.143 126 R CA 1.637 57.028 56.100 -1.182 0.000 0.968 126 R CB -0.280 29.391 30.300 -1.049 0.000 0.863 126 R HN 0.659 nan 8.270 nan 0.000 0.444 127 S N -1.101 114.444 115.700 -0.258 0.000 2.555 127 S HA 0.048 4.799 4.470 0.468 0.000 0.230 127 S C 1.137 175.710 174.600 -0.046 0.000 0.978 127 S CA 0.890 59.019 58.200 -0.118 0.000 0.934 127 S CB 0.472 63.635 63.200 -0.061 0.000 0.766 127 S HN 0.750 nan 8.310 nan 0.000 0.533 128 G N 0.779 109.564 108.800 -0.025 0.000 2.176 128 G HA2 -0.232 4.009 3.960 0.468 0.000 0.232 128 G HA3 -0.232 4.009 3.960 0.468 0.000 0.232 128 G C 0.206 175.159 174.900 0.088 0.000 0.986 128 G CA 0.135 45.266 45.100 0.052 0.000 0.643 128 G HN 0.459 nan 8.290 nan 0.000 0.522 129 T N 3.076 117.681 114.554 0.086 0.000 2.916 129 T HA 0.450 5.081 4.350 0.468 0.000 0.303 129 T C 0.578 175.358 174.700 0.135 0.000 1.025 129 T CA 0.070 62.228 62.100 0.096 0.000 1.142 129 T CB 0.715 69.651 68.868 0.114 0.000 0.947 129 T HN 0.293 nan 8.240 nan 0.000 0.544 130 R N 3.453 124.008 120.500 0.092 0.000 2.312 130 R HA 0.322 4.943 4.340 0.468 0.000 0.311 130 R C -0.047 176.269 176.300 0.027 0.000 1.004 130 R CA -0.704 55.471 56.100 0.126 0.000 0.902 130 R CB 0.504 30.869 30.300 0.109 0.000 1.073 130 R HN 0.494 nan 8.270 nan 0.000 0.457 131 N N 2.371 121.142 118.700 0.117 0.000 2.437 131 N HA 0.099 5.120 4.740 0.468 0.000 0.259 131 N C -0.113 175.343 175.510 -0.090 0.000 0.983 131 N CA -0.170 52.914 53.050 0.057 0.000 0.937 131 N CB 0.985 39.598 38.487 0.211 0.000 1.122 131 N HN 0.402 nan 8.380 nan 0.000 0.499 132 K N 1.770 121.959 120.400 -0.352 0.000 2.444 132 K HA 0.004 4.605 4.320 0.468 0.000 0.193 132 K C 1.096 177.647 176.600 -0.081 0.000 1.024 132 K CA 0.189 56.106 56.287 -0.617 0.000 1.077 132 K CB 0.415 32.484 32.500 -0.718 0.000 0.833 132 K HN 0.655 nan 8.250 nan 0.000 0.517 133 E N -0.134 120.118 120.200 0.087 0.000 2.427 133 E HA -0.125 4.506 4.350 0.468 0.000 0.196 133 E C -0.095 176.764 176.600 0.432 0.000 1.028 133 E CA 0.605 57.134 56.400 0.215 0.000 0.864 133 E CB 0.029 29.843 29.700 0.190 0.000 0.813 133 E HN 0.190 nan 8.360 nan 0.000 0.514 134 Y N -0.174 120.305 120.300 0.299 0.000 2.624 134 Y HA 0.341 5.172 4.550 0.468 0.000 0.334 134 Y C -1.664 174.392 175.900 0.261 0.000 1.155 134 Y CA -1.210 57.081 58.100 0.319 0.000 1.046 134 Y CB 1.331 39.973 38.460 0.304 0.000 1.316 134 Y HN -0.140 nan 8.280 nan 0.000 0.457 135 L N 3.763 124.718 121.223 -0.445 0.000 2.290 135 L HA 0.310 4.931 4.340 0.468 0.000 0.284 135 L C 0.660 177.242 176.870 -0.480 0.000 1.078 135 L CA -0.518 54.108 54.840 -0.357 0.000 0.815 135 L CB 1.256 43.068 42.059 -0.412 0.000 1.162 135 L HN 0.754 nan 8.230 nan 0.000 0.435 136 T N 1.660 115.902 114.554 -0.519 0.000 2.908 136 T HA 0.018 4.649 4.350 0.468 0.000 0.325 136 T C 1.399 175.875 174.700 -0.372 0.000 1.092 136 T CA -0.513 61.072 62.100 -0.858 0.000 1.125 136 T CB 0.849 69.474 68.868 -0.405 0.000 1.016 136 T HN 0.363 nan 8.240 nan 0.000 0.550 137 V N 4.731 124.493 119.914 -0.253 0.000 2.469 137 V HA -0.081 4.319 4.120 0.468 0.000 0.251 137 V C 2.824 178.916 176.094 -0.003 0.000 1.064 137 V CA 2.176 64.409 62.300 -0.112 0.000 1.066 137 V CB -1.457 30.282 31.823 -0.140 0.000 0.667 137 V HN 1.079 nan 8.190 nan 0.000 0.461 138 G N 0.534 109.359 108.800 0.041 0.000 2.517 138 G HA2 -0.212 4.029 3.960 0.468 0.000 0.222 138 G HA3 -0.212 4.029 3.960 0.468 0.000 0.222 138 G C 1.371 176.221 174.900 -0.084 0.000 1.109 138 G CA 1.581 46.745 45.100 0.108 0.000 0.746 138 G HN 0.813 nan 8.290 nan 0.000 0.576 139 V N -2.836 116.965 119.914 -0.189 0.000 3.214 139 V HA 0.294 4.695 4.120 0.468 0.000 0.330 139 V C 1.260 177.289 176.094 -0.108 0.000 1.403 139 V CA 0.394 62.518 62.300 -0.293 0.000 1.143 139 V CB 0.420 32.040 31.823 -0.338 0.000 1.098 139 V HN -0.053 nan 8.190 nan 0.000 0.463 140 D N 2.831 123.203 120.400 -0.048 0.000 2.133 140 D HA -0.179 4.741 4.640 0.468 0.000 0.195 140 D C 1.337 177.610 176.300 -0.046 0.000 0.997 140 D CA 2.292 56.282 54.000 -0.016 0.000 0.840 140 D CB -0.193 40.663 40.800 0.093 0.000 0.947 140 D HN 0.739 nan 8.370 nan 0.000 0.452 141 N N -0.014 118.665 118.700 -0.035 0.000 2.275 141 N HA 0.051 5.072 4.740 0.468 0.000 0.236 141 N C -0.665 174.815 175.510 -0.050 0.000 1.154 141 N CA -0.168 52.864 53.050 -0.030 0.000 0.866 141 N CB 0.932 39.419 38.487 -0.001 0.000 1.093 141 N HN -0.057 nan 8.380 nan 0.000 0.515 142 E N 1.987 122.125 120.200 -0.103 0.000 2.115 142 E HA 0.138 4.769 4.350 0.468 0.000 0.282 142 E C -2.238 174.272 176.600 -0.149 0.000 0.987 142 E CA -1.982 54.319 56.400 -0.163 0.000 0.797 142 E CB 1.479 30.956 29.700 -0.372 0.000 1.086 142 E HN 0.125 nan 8.360 nan 0.000 0.397 143 P HA 0.100 nan 4.420 nan 0.000 0.226 143 P C 0.552 177.759 177.300 -0.155 0.000 1.783 143 P CA 0.180 63.236 63.100 -0.073 0.000 0.980 143 P CB -0.708 30.973 31.700 -0.031 0.000 1.967 144 I N -4.658 115.693 120.570 -0.365 0.000 4.025 144 I HA 0.349 4.799 4.170 0.468 0.000 0.336 144 I C -0.434 175.264 176.117 -0.698 0.000 1.390 144 I CA -0.467 60.514 61.300 -0.532 0.000 1.099 144 I CB -0.187 37.419 38.000 -0.656 0.000 1.049 144 I HN -0.257 nan 8.210 nan 0.000 0.394 145 F N 3.440 123.368 119.950 -0.036 0.000 2.334 145 F HA 0.475 5.283 4.527 0.468 0.000 0.343 145 F C 0.401 176.278 175.800 0.129 0.000 1.136 145 F CA -0.864 57.167 58.000 0.053 0.000 1.237 145 F CB -0.536 38.568 39.000 0.173 0.000 1.525 145 F HN 0.142 nan 8.300 nan 0.000 0.528 146 H N 0.968 120.148 119.070 0.182 0.000 2.692 146 H HA -0.202 4.635 4.556 0.468 0.000 0.316 146 H C 1.523 176.888 175.328 0.061 0.000 1.176 146 H CA 0.894 56.995 56.048 0.088 0.000 1.142 146 H CB -1.142 28.643 29.762 0.039 0.000 1.475 146 H HN 0.943 nan 8.280 nan 0.000 0.423 147 G N -0.705 108.157 108.800 0.103 0.000 2.284 147 G HA2 -0.306 3.935 3.960 0.468 0.000 0.230 147 G HA3 -0.306 3.935 3.960 0.468 0.000 0.230 147 G C 0.555 175.503 174.900 0.081 0.000 1.021 147 G CA 0.323 45.467 45.100 0.073 0.000 0.619 147 G HN 0.546 nan 8.290 nan 0.000 0.510 148 R N 1.226 121.814 120.500 0.147 0.000 2.532 148 R HA 0.595 5.216 4.340 0.468 0.000 0.272 148 R C 0.840 177.244 176.300 0.173 0.000 1.032 148 R CA 0.180 56.367 56.100 0.144 0.000 1.089 148 R CB 0.811 31.215 30.300 0.173 0.000 1.098 148 R HN 0.400 nan 8.270 nan 0.000 0.526 149 T N -2.068 112.540 114.554 0.090 0.000 2.881 149 T HA 0.333 4.964 4.350 0.468 0.000 0.278 149 T C 1.302 176.002 174.700 -0.001 0.000 0.982 149 T CA -0.384 61.758 62.100 0.071 0.000 0.989 149 T CB 1.519 70.375 68.868 -0.021 0.000 1.058 149 T HN 0.585 nan 8.240 nan 0.000 0.529 150 A N 0.385 123.148 122.820 -0.095 0.000 1.933 150 A HA 0.044 4.645 4.320 0.468 0.000 0.218 150 A C 2.285 179.259 177.584 -1.017 0.000 1.175 150 A CA 1.192 52.860 52.037 -0.614 0.000 0.628 150 A CB -1.090 17.605 19.000 -0.509 0.000 0.814 150 A HN 0.861 nan 8.150 nan 0.000 0.444 151 I N -0.440 119.817 120.570 -0.521 0.000 2.315 151 I HA -0.244 4.207 4.170 0.468 0.000 0.248 151 I C 2.392 178.330 176.117 -0.297 0.000 1.117 151 I CA 1.485 62.564 61.300 -0.368 0.000 1.404 151 I CB -0.459 37.464 38.000 -0.127 0.000 1.071 151 I HN 0.447 nan 8.210 nan 0.000 0.419 152 E N 0.913 120.990 120.200 -0.204 0.000 2.153 152 E HA -0.187 4.444 4.350 0.468 0.000 0.194 152 E C 2.275 178.821 176.600 -0.091 0.000 0.988 152 E CA 1.098 57.444 56.400 -0.090 0.000 0.811 152 E CB -0.027 29.662 29.700 -0.019 0.000 0.746 152 E HN 0.506 nan 8.360 nan 0.000 0.466 153 I N 0.515 120.942 120.570 -0.237 0.000 2.142 153 I HA -0.295 4.155 4.170 0.468 0.000 0.240 153 I C 2.103 178.100 176.117 -0.199 0.000 1.078 153 I CA 1.206 62.403 61.300 -0.172 0.000 1.343 153 I CB -0.337 37.426 38.000 -0.395 0.000 1.046 153 I HN 0.119 nan 8.210 nan 0.000 0.405 154 Y N 0.191 120.164 120.300 -0.545 0.000 2.181 154 Y HA -0.232 4.599 4.550 0.469 0.000 0.288 154 Y C 3.008 178.786 175.900 -0.204 0.000 1.146 154 Y CA 1.191 58.766 58.100 -0.876 0.000 1.164 154 Y CB -1.424 36.330 38.460 -1.176 0.000 0.982 154 Y HN 0.122 nan 8.280 nan 0.000 0.515 155 S N -0.184 115.523 115.700 0.012 0.000 2.356 155 S HA -0.173 4.577 4.470 0.468 0.000 0.223 155 S C 1.732 176.397 174.600 0.108 0.000 1.032 155 S CA 1.630 59.863 58.200 0.055 0.000 1.005 155 S CB -0.364 62.841 63.200 0.009 0.000 0.867 155 S HN 0.426 nan 8.310 nan 0.000 0.449 156 D N -0.410 120.082 120.400 0.152 0.000 2.178 156 D HA -0.080 4.841 4.640 0.468 0.000 0.201 156 D C 1.550 177.986 176.300 0.227 0.000 0.980 156 D CA 0.931 55.056 54.000 0.208 0.000 0.842 156 D CB -0.438 40.549 40.800 0.312 0.000 0.948 156 D HN 0.575 nan 8.370 nan 0.000 0.472 157 Y N 1.078 121.509 120.300 0.219 0.000 2.114 157 Y HA -0.188 4.642 4.550 0.467 0.000 0.284 157 Y C 2.439 178.461 175.900 0.203 0.000 1.143 157 Y CA 1.600 59.859 58.100 0.265 0.000 1.135 157 Y CB -0.173 38.623 38.460 0.560 0.000 0.980 157 Y HN -0.150 nan 8.280 nan 0.000 0.499 158 M N -0.203 119.631 119.600 0.391 0.000 2.213 158 M HA -0.221 4.540 4.480 0.468 0.000 0.263 158 M C 2.025 178.229 176.300 -0.159 0.000 1.062 158 M CA 1.714 57.115 55.300 0.169 0.000 1.105 158 M CB -0.263 32.450 32.600 0.188 0.000 1.385 158 M HN 0.146 nan 8.290 nan 0.000 0.417 159 K N -0.422 119.899 120.400 -0.132 0.000 2.057 159 K HA -0.104 4.497 4.320 0.468 0.000 0.206 159 K C 2.295 178.779 176.600 -0.193 0.000 1.050 159 K CA 1.521 57.691 56.287 -0.195 0.000 0.935 159 K CB -0.238 32.206 32.500 -0.094 0.000 0.715 159 K HN 0.172 nan 8.250 nan 0.000 0.439 160 S N 0.547 116.132 115.700 -0.192 0.000 2.368 160 S HA -0.148 4.603 4.470 0.468 0.000 0.224 160 S C 1.763 176.102 174.600 -0.436 0.000 1.029 160 S CA 0.848 58.905 58.200 -0.239 0.000 0.988 160 S CB -0.306 62.631 63.200 -0.438 0.000 0.838 160 S HN 0.329 nan 8.310 nan 0.000 0.462 161 F N 3.119 122.656 119.950 -0.688 0.000 2.069 161 F HA -0.080 4.728 4.527 0.468 0.000 0.298 161 F C 2.592 178.042 175.800 -0.582 0.000 1.113 161 F CA 2.075 59.432 58.000 -1.071 0.000 1.214 161 F CB -0.461 38.161 39.000 -0.630 0.000 0.978 161 F HN 0.113 nan 8.300 nan 0.000 0.474 162 R N 0.558 120.944 120.500 -0.189 0.000 2.091 162 R HA -0.225 4.396 4.340 0.468 0.000 0.238 162 R C 2.159 178.312 176.300 -0.245 0.000 1.136 162 R CA 2.021 58.025 56.100 -0.159 0.000 0.959 162 R CB -0.647 29.441 30.300 -0.353 0.000 0.856 162 R HN 0.403 nan 8.270 nan 0.000 0.437 163 E N 0.856 120.893 120.200 -0.272 0.000 2.028 163 E HA -0.101 4.530 4.350 0.468 0.000 0.191 163 E C 1.467 177.910 176.600 -0.261 0.000 0.988 163 E CA 1.610 57.884 56.400 -0.211 0.000 0.799 163 E CB -0.376 29.234 29.700 -0.150 0.000 0.755 163 E HN 0.318 nan 8.360 nan 0.000 0.447 164 N N -0.487 117.967 118.700 -0.409 0.000 2.512 164 N HA -0.063 4.958 4.740 0.468 0.000 0.183 164 N C 0.394 175.655 175.510 -0.416 0.000 1.073 164 N CA 0.703 53.509 53.050 -0.407 0.000 0.911 164 N CB 0.163 38.306 38.487 -0.573 0.000 0.964 164 N HN 0.286 nan 8.380 nan 0.000 0.447 165 M N -0.201 119.091 119.600 -0.514 0.000 2.496 165 M HA 0.131 4.892 4.480 0.468 0.000 0.330 165 M C 1.595 177.775 176.300 -0.199 0.000 1.133 165 M CA 0.067 55.155 55.300 -0.353 0.000 0.964 165 M CB -0.296 31.857 32.600 -0.746 0.000 1.401 165 M HN -0.036 nan 8.290 nan 0.000 0.520 166 S N 1.476 117.056 115.700 -0.201 0.000 2.387 166 S HA -0.206 4.545 4.470 0.468 0.000 0.230 166 S C 1.410 175.942 174.600 -0.113 0.000 1.035 166 S CA 1.981 60.107 58.200 -0.123 0.000 1.014 166 S CB -0.536 62.595 63.200 -0.115 0.000 0.836 166 S HN 0.570 nan 8.310 nan 0.000 0.466 167 D N 1.119 121.396 120.400 -0.204 0.000 2.117 167 D HA -0.114 4.807 4.640 0.468 0.000 0.198 167 D C 1.601 177.780 176.300 -0.203 0.000 0.982 167 D CA 0.833 54.680 54.000 -0.255 0.000 0.828 167 D CB -0.905 39.646 40.800 -0.415 0.000 0.967 167 D HN 0.470 nan 8.370 nan 0.000 0.464 168 F N 0.873 120.785 119.950 -0.064 0.000 2.186 168 F HA 0.087 4.894 4.527 0.467 0.000 0.299 168 F C 2.565 178.353 175.800 -0.019 0.000 1.090 168 F CA 0.497 58.473 58.000 -0.040 0.000 1.307 168 F CB -0.662 38.298 39.000 -0.066 0.000 1.019 168 F HN -0.079 nan 8.300 nan 0.000 0.489 169 L N -0.653 120.656 121.223 0.143 0.000 2.141 169 L HA -0.148 4.473 4.340 0.468 0.000 0.209 169 L C 2.505 179.423 176.870 0.079 0.000 1.094 169 L CA 1.003 55.908 54.840 0.108 0.000 0.763 169 L CB -0.473 41.646 42.059 0.100 0.000 0.908 169 L HN 0.046 nan 8.230 nan 0.000 0.437 170 E N 0.086 120.312 120.200 0.044 0.000 2.047 170 E HA -0.153 4.478 4.350 0.468 0.000 0.191 170 E C 2.340 178.964 176.600 0.040 0.000 0.987 170 E CA 1.605 58.021 56.400 0.026 0.000 0.799 170 E CB -0.113 29.581 29.700 -0.010 0.000 0.752 170 E HN 0.484 nan 8.360 nan 0.000 0.449 171 S N -0.737 114.994 115.700 0.052 0.000 2.547 171 S HA 0.035 4.785 4.470 0.468 0.000 0.235 171 S C 1.535 176.190 174.600 0.091 0.000 0.980 171 S CA 0.889 59.130 58.200 0.069 0.000 0.941 171 S CB -0.093 63.161 63.200 0.090 0.000 0.763 171 S HN 0.336 nan 8.310 nan 0.000 0.532 172 G N 0.712 109.572 108.800 0.100 0.000 2.137 172 G HA2 -0.250 3.991 3.960 0.468 0.000 0.237 172 G HA3 -0.250 3.991 3.960 0.468 0.000 0.237 172 G C 0.350 175.326 174.900 0.126 0.000 1.002 172 G CA 0.346 45.508 45.100 0.102 0.000 0.702 172 G HN 0.622 nan 8.290 nan 0.000 0.515 173 L N 0.059 121.372 121.223 0.150 0.000 2.072 173 L HA 0.414 5.035 4.340 0.468 0.000 0.205 173 L C 1.499 178.437 176.870 0.114 0.000 1.079 173 L CA 1.378 56.305 54.840 0.145 0.000 0.752 173 L CB 0.048 42.216 42.059 0.182 0.000 0.906 173 L HN 0.372 nan 8.230 nan 0.000 0.436 174 I N 1.185 121.821 120.570 0.110 0.000 2.301 174 I HA 0.088 4.539 4.170 0.468 0.000 0.292 174 I C 1.264 177.425 176.117 0.073 0.000 1.046 174 I CA -0.084 61.266 61.300 0.083 0.000 1.282 174 I CB 1.171 39.230 38.000 0.098 0.000 1.409 174 I HN 0.264 nan 8.210 nan 0.000 0.484 175 I N 2.318 122.929 120.570 0.068 0.000 2.852 175 I HA 0.195 4.646 4.170 0.468 0.000 0.264 175 I C 0.012 176.152 176.117 0.038 0.000 1.179 175 I CA 0.430 61.780 61.300 0.084 0.000 1.480 175 I CB 0.127 38.209 38.000 0.137 0.000 1.111 175 I HN 0.612 nan 8.210 nan 0.000 0.441 176 D N 0.104 120.485 120.400 -0.033 0.000 2.623 176 D HA 0.416 5.337 4.640 0.468 0.000 0.241 176 D C -1.069 175.123 176.300 -0.180 0.000 1.241 176 D CA -0.636 53.312 54.000 -0.087 0.000 0.788 176 D CB 1.496 42.276 40.800 -0.034 0.000 1.413 176 D HN -0.050 nan 8.370 nan 0.000 0.429 177 I N 1.329 121.735 120.570 -0.273 0.000 2.354 177 I HA 0.282 4.732 4.170 0.468 0.000 0.286 177 I C -0.186 175.776 176.117 -0.257 0.000 1.007 177 I CA -0.477 60.594 61.300 -0.382 0.000 1.167 177 I CB 0.977 38.519 38.000 -0.764 0.000 1.320 177 I HN 0.630 nan 8.210 nan 0.000 0.458 178 E N 6.404 126.473 120.200 -0.218 0.000 2.130 178 E HA 0.358 4.989 4.350 0.468 0.000 0.284 178 E C -1.137 175.363 176.600 -0.168 0.000 1.018 178 E CA -0.499 55.804 56.400 -0.161 0.000 0.817 178 E CB 1.285 30.903 29.700 -0.136 0.000 1.078 178 E HN 0.359 nan 8.360 nan 0.000 0.396 179 V N 4.660 124.502 119.914 -0.121 0.000 2.408 179 V HA 0.293 4.694 4.120 0.468 0.000 0.267 179 V C 0.965 177.012 176.094 -0.078 0.000 1.047 179 V CA -0.319 61.938 62.300 -0.073 0.000 0.937 179 V CB 1.091 32.893 31.823 -0.036 0.000 0.999 179 V HN 0.793 nan 8.190 nan 0.000 0.472 180 G N 4.153 112.913 108.800 -0.066 0.000 2.441 180 G HA2 0.418 4.659 3.960 0.468 0.000 0.243 180 G HA3 0.418 4.659 3.960 0.468 0.000 0.243 180 G C 0.205 175.085 174.900 -0.034 0.000 1.281 180 G CA -0.281 44.783 45.100 -0.060 0.000 0.854 180 G HN 0.753 nan 8.290 nan 0.000 0.560 181 L N 1.844 122.982 121.223 -0.143 0.000 3.298 181 L HA 0.437 5.058 4.340 0.468 0.000 0.296 181 L C 1.057 177.709 176.870 -0.363 0.000 1.237 181 L CA 0.291 55.070 54.840 -0.102 0.000 1.038 181 L CB 0.174 42.191 42.059 -0.072 0.000 1.423 181 L HN 0.868 nan 8.230 nan 0.000 0.605 182 G N -0.562 107.681 108.800 -0.928 0.000 2.356 182 G HA2 0.176 4.417 3.960 0.468 0.000 0.281 182 G HA3 0.176 4.417 3.960 0.468 0.000 0.281 182 G C -3.152 171.220 174.900 -0.880 0.000 1.246 182 G CA -0.685 43.482 45.100 -1.555 0.000 0.889 182 G HN -0.313 nan 8.290 nan 0.000 0.486 183 P HA 0.362 nan 4.420 nan 0.000 0.262 183 P C 0.601 177.726 177.300 -0.291 0.000 1.182 183 P CA 1.862 64.844 63.100 -0.196 0.000 0.761 183 P CB 1.097 32.695 31.700 -0.170 0.000 0.795 184 A N 3.816 126.507 122.820 -0.215 0.000 2.816 184 A HA -0.097 4.504 4.320 0.468 0.000 0.270 184 A C 1.574 178.720 177.584 -0.731 0.000 1.413 184 A CA 1.380 53.262 52.037 -0.258 0.000 0.866 184 A CB -2.440 16.503 19.000 -0.094 0.000 1.032 184 A HN 1.059 nan 8.150 nan 0.000 0.642 185 G N -2.051 105.906 108.800 -1.406 0.000 2.168 185 G HA2 -0.280 3.960 3.960 0.468 0.000 0.263 185 G HA3 -0.280 3.960 3.960 0.468 0.000 0.263 185 G C -0.148 174.509 174.900 -0.405 0.000 0.977 185 G CA 1.068 45.635 45.100 -0.888 0.000 0.659 185 G HN 1.276 nan 8.290 nan 0.000 0.533 186 E N -0.662 119.332 120.200 -0.344 0.000 2.242 186 E HA 0.510 5.141 4.350 0.468 0.000 0.275 186 E C -0.025 176.469 176.600 -0.178 0.000 1.002 186 E CA -1.106 55.187 56.400 -0.178 0.000 0.841 186 E CB 1.693 31.341 29.700 -0.086 0.000 1.109 186 E HN 0.161 nan 8.360 nan 0.000 0.394 187 L N 4.629 125.818 121.223 -0.058 0.000 2.448 187 L HA 0.138 4.759 4.340 0.468 0.000 0.278 187 L C -0.263 176.569 176.870 -0.063 0.000 1.201 187 L CA 0.764 55.579 54.840 -0.041 0.000 1.036 187 L CB -1.114 40.976 42.059 0.052 0.000 1.325 187 L HN 0.585 nan 8.230 nan 0.000 0.441 188 R N 1.896 122.226 120.500 -0.282 0.000 2.789 188 R HA 0.354 4.974 4.340 0.468 0.000 0.279 188 R C -1.572 174.392 176.300 -0.560 0.000 1.010 188 R CA -1.004 54.833 56.100 -0.438 0.000 0.855 188 R CB 0.409 30.535 30.300 -0.290 0.000 1.312 188 R HN 0.103 nan 8.270 nan 0.000 0.479 189 Y N 0.582 120.592 120.300 -0.484 0.000 2.335 189 Y HA 0.385 5.216 4.550 0.469 0.000 0.323 189 Y C -1.664 173.999 175.900 -0.394 0.000 1.224 189 Y CA -2.256 55.483 58.100 -0.602 0.000 1.241 189 Y CB 1.325 39.514 38.460 -0.451 0.000 1.235 189 Y HN 0.382 nan 8.280 nan 0.000 0.492 190 P HA 0.018 nan 4.420 nan 0.000 0.230 190 P C 0.106 177.360 177.300 -0.076 0.000 1.791 190 P CA 0.123 63.119 63.100 -0.173 0.000 1.020 190 P CB -0.096 31.578 31.700 -0.044 0.000 1.977 191 S N 0.320 116.007 115.700 -0.021 0.000 2.562 191 S HA -0.079 4.672 4.470 0.468 0.000 0.221 191 S C 0.674 175.373 174.600 0.165 0.000 0.975 191 S CA 0.009 58.297 58.200 0.147 0.000 0.918 191 S CB -0.935 62.359 63.200 0.156 0.000 0.772 191 S HN 0.417 nan 8.310 nan 0.000 0.531 192 Y N -0.187 119.933 120.300 -0.299 0.000 2.501 192 Y HA 0.600 5.430 4.550 0.467 0.000 0.331 192 Y C -3.215 172.307 175.900 -0.631 0.000 0.950 192 Y CA -3.744 53.850 58.100 -0.843 0.000 1.120 192 Y CB -0.295 37.138 38.460 -1.710 0.000 1.154 192 Y HN -0.006 nan 8.280 nan 0.000 0.630 193 P HA 0.034 nan 4.420 nan 0.000 0.276 193 P C 0.333 177.591 177.300 -0.071 0.000 1.235 193 P CA 0.094 63.032 63.100 -0.270 0.000 0.772 193 P CB 2.222 33.770 31.700 -0.253 0.000 0.871 194 Q N 3.197 123.023 119.800 0.043 0.000 2.079 194 Q HA -0.126 4.495 4.340 0.468 0.000 0.200 194 Q C 1.780 177.792 176.000 0.020 0.000 0.974 194 Q CA 2.216 58.093 55.803 0.123 0.000 0.840 194 Q CB -0.216 28.591 28.738 0.115 0.000 0.898 194 Q HN 0.580 nan 8.270 nan 0.000 0.430 195 S N -0.003 115.683 115.700 -0.024 0.000 2.440 195 S HA -0.180 4.571 4.470 0.468 0.000 0.238 195 S C 1.417 175.989 174.600 -0.045 0.000 1.010 195 S CA 1.241 59.420 58.200 -0.034 0.000 0.972 195 S CB -0.179 62.995 63.200 -0.043 0.000 0.774 195 S HN 0.471 nan 8.310 nan 0.000 0.501 196 Q N 0.378 120.118 119.800 -0.100 0.000 2.246 196 Q HA 0.378 4.999 4.340 0.468 0.000 0.202 196 Q C 1.242 177.202 176.000 -0.067 0.000 0.883 196 Q CA 0.236 55.976 55.803 -0.105 0.000 0.952 196 Q CB 0.537 29.148 28.738 -0.212 0.000 1.078 196 Q HN 0.770 nan 8.270 nan 0.000 0.493 197 G N 0.818 109.600 108.800 -0.030 0.000 2.213 197 G HA2 -0.264 3.977 3.960 0.468 0.000 0.226 197 G HA3 -0.264 3.977 3.960 0.468 0.000 0.226 197 G C -0.219 174.713 174.900 0.053 0.000 0.992 197 G CA -0.255 44.859 45.100 0.023 0.000 0.632 197 G HN 0.454 nan 8.290 nan 0.000 0.511 198 W N 2.580 123.791 121.300 -0.148 0.000 2.293 198 W HA 0.497 5.439 4.660 0.469 0.000 0.342 198 W C 0.270 176.793 176.519 0.006 0.000 1.274 198 W CA 0.922 58.243 57.345 -0.040 0.000 1.290 198 W CB 0.381 29.799 29.460 -0.071 0.000 1.176 198 W HN 0.278 nan 8.180 nan 0.000 0.570 199 E N 5.720 125.248 120.200 -1.121 0.000 2.321 199 E HA 0.124 4.755 4.350 0.468 0.000 0.278 199 E C -1.435 174.217 176.600 -1.580 0.000 0.902 199 E CA -1.256 54.466 56.400 -1.130 0.000 0.758 199 E CB 1.585 30.994 29.700 -0.485 0.000 1.213 199 E HN 0.304 nan 8.360 nan 0.000 0.426 200 F N 5.026 124.019 119.950 -1.595 0.000 2.607 200 F HA 0.084 4.891 4.527 0.467 0.000 0.374 200 F C -1.527 173.914 175.800 -0.598 0.000 1.104 200 F CA -0.966 56.391 58.000 -1.072 0.000 1.296 200 F CB 0.729 39.305 39.000 -0.706 0.000 1.085 200 F HN 0.234 nan 8.300 nan 0.000 0.584 201 P HA 0.230 nan 4.420 nan 0.000 0.223 201 P C -0.109 177.104 177.300 -0.144 0.000 1.878 201 P CA -0.225 62.137 63.100 -1.229 0.000 1.038 201 P CB 0.127 30.897 31.700 -1.550 0.000 1.774 202 G N 1.415 110.150 108.800 -0.109 0.000 2.474 202 G HA2 0.063 4.304 3.960 0.468 0.000 0.233 202 G HA3 0.063 4.304 3.960 0.468 0.000 0.233 202 G C 1.224 176.555 174.900 0.718 0.000 1.278 202 G CA -0.539 44.737 45.100 0.293 0.000 0.861 202 G HN 0.376 nan 8.290 nan 0.000 0.567 203 I N 0.334 121.131 120.570 0.378 0.000 2.614 203 I HA 0.266 4.717 4.170 0.468 0.000 0.258 203 I C 1.287 177.504 176.117 0.168 0.000 1.189 203 I CA 0.616 61.982 61.300 0.111 0.000 1.462 203 I CB -0.883 36.884 38.000 -0.388 0.000 1.092 203 I HN 0.974 nan 8.210 nan 0.000 0.442 204 G N 1.231 110.256 108.800 0.374 0.000 2.698 204 G HA2 -0.157 4.084 3.960 0.468 0.000 0.225 204 G HA3 -0.157 4.084 3.960 0.468 0.000 0.225 204 G C -0.793 174.140 174.900 0.055 0.000 1.345 204 G CA -0.321 44.995 45.100 0.360 0.000 0.871 204 G HN 0.553 nan 8.290 nan 0.000 0.540 205 E N -1.238 118.960 120.200 -0.004 0.000 2.356 205 E HA 0.534 5.165 4.350 0.468 0.000 0.275 205 E C -0.845 175.669 176.600 -0.142 0.000 0.904 205 E CA -0.874 55.371 56.400 -0.259 0.000 0.757 205 E CB 1.580 30.930 29.700 -0.583 0.000 1.232 205 E HN 0.327 nan 8.360 nan 0.000 0.442 206 F N 1.524 121.449 119.950 -0.042 0.000 2.518 206 F HA 0.036 4.843 4.527 0.467 0.000 0.359 206 F C 1.278 177.143 175.800 0.108 0.000 1.118 206 F CA 0.190 58.133 58.000 -0.095 0.000 1.287 206 F CB 0.510 39.322 39.000 -0.315 0.000 1.132 206 F HN 0.205 nan 8.300 nan 0.000 0.587 207 Q N 2.686 122.667 119.800 0.302 0.000 2.462 207 Q HA 0.195 4.816 4.340 0.468 0.000 0.395 207 Q C 0.038 176.288 176.000 0.416 0.000 0.911 207 Q CA 0.032 56.051 55.803 0.360 0.000 1.112 207 Q CB 0.694 29.579 28.738 0.245 0.000 1.350 207 Q HN 0.796 nan 8.270 nan 0.000 0.407 208 C N -2.403 117.063 119.300 0.277 0.000 2.742 208 C HA 0.447 5.188 4.460 0.468 0.000 0.283 208 C C 0.702 175.672 174.990 -0.033 0.000 1.451 208 C CA -0.632 58.516 59.018 0.216 0.000 1.785 208 C CB -1.552 26.329 27.740 0.234 0.000 2.664 208 C HN 0.342 nan 8.230 nan 0.000 0.544 209 Y N 1.897 122.349 120.300 0.253 0.000 2.458 209 Y HA 0.186 5.017 4.550 0.468 0.000 0.256 209 Y C 0.982 176.998 175.900 0.194 0.000 1.159 209 Y CA -0.546 57.658 58.100 0.173 0.000 1.261 209 Y CB -0.355 38.166 38.460 0.102 0.000 1.119 209 Y HN 0.515 nan 8.280 nan 0.000 0.524 210 D N 0.185 120.800 120.400 0.359 0.000 2.382 210 D HA -0.006 4.915 4.640 0.468 0.000 0.240 210 D C 1.249 177.673 176.300 0.207 0.000 1.146 210 D CA -0.400 53.777 54.000 0.296 0.000 0.897 210 D CB 0.854 41.859 40.800 0.341 0.000 1.197 210 D HN 0.290 nan 8.370 nan 0.000 0.432 211 K N 0.639 121.080 120.400 0.069 0.000 2.211 211 K HA -0.287 4.314 4.320 0.468 0.000 0.204 211 K C 1.174 177.716 176.600 -0.096 0.000 1.047 211 K CA 1.135 57.380 56.287 -0.069 0.000 0.935 211 K CB -0.508 31.857 32.500 -0.225 0.000 0.728 211 K HN 0.533 nan 8.250 nan 0.000 0.452 212 Y N 1.603 121.983 120.300 0.134 0.000 2.163 212 Y HA -0.053 4.778 4.550 0.468 0.000 0.288 212 Y C 2.272 178.303 175.900 0.218 0.000 1.136 212 Y CA 1.040 59.224 58.100 0.139 0.000 1.147 212 Y CB -0.315 38.208 38.460 0.105 0.000 0.987 212 Y HN -0.087 nan 8.280 nan 0.000 0.509 213 L N -0.129 121.349 121.223 0.425 0.000 2.141 213 L HA -0.188 4.433 4.340 0.468 0.000 0.209 213 L C 2.465 179.602 176.870 0.444 0.000 1.094 213 L CA 1.308 56.464 54.840 0.526 0.000 0.763 213 L CB -0.434 41.964 42.059 0.564 0.000 0.908 213 L HN 0.182 nan 8.230 nan 0.000 0.437 214 K N 0.490 121.046 120.400 0.261 0.000 2.057 214 K HA -0.162 4.439 4.320 0.468 0.000 0.206 214 K C 2.154 178.851 176.600 0.162 0.000 1.050 214 K CA 1.321 57.701 56.287 0.155 0.000 0.935 214 K CB -0.032 32.533 32.500 0.108 0.000 0.715 214 K HN 0.253 nan 8.250 nan 0.000 0.439 215 A N 1.378 124.286 122.820 0.147 0.000 1.930 215 A HA -0.195 4.405 4.320 0.468 0.000 0.217 215 A C 1.928 179.610 177.584 0.164 0.000 1.175 215 A CA 1.808 53.915 52.037 0.117 0.000 0.627 215 A CB -0.586 18.464 19.000 0.084 0.000 0.815 215 A HN 0.482 nan 8.150 nan 0.000 0.443 216 D N -0.890 119.674 120.400 0.275 0.000 2.084 216 D HA -0.188 4.733 4.640 0.468 0.000 0.194 216 D C 1.756 178.232 176.300 0.294 0.000 0.990 216 D CA 1.510 55.730 54.000 0.366 0.000 0.826 216 D CB -0.302 40.848 40.800 0.583 0.000 0.971 216 D HN 0.342 nan 8.370 nan 0.000 0.453 217 F N 1.818 121.744 119.950 -0.039 0.000 2.134 217 F HA -0.118 4.689 4.527 0.467 0.000 0.299 217 F C 2.433 178.097 175.800 -0.226 0.000 1.097 217 F CA 1.709 59.361 58.000 -0.580 0.000 1.264 217 F CB -0.313 38.096 39.000 -0.984 0.000 1.001 217 F HN -0.122 nan 8.300 nan 0.000 0.479 218 K N 0.215 120.566 120.400 -0.082 0.000 2.063 218 K HA -0.199 4.401 4.320 0.468 0.000 0.208 218 K C 2.163 178.672 176.600 -0.152 0.000 1.048 218 K CA 1.434 57.645 56.287 -0.126 0.000 0.928 218 K CB -0.454 32.041 32.500 -0.008 0.000 0.713 218 K HN 0.325 nan 8.250 nan 0.000 0.442 219 A N 0.640 123.423 122.820 -0.061 0.000 1.968 219 A HA 0.010 4.611 4.320 0.468 0.000 0.217 219 A C 2.237 179.795 177.584 -0.043 0.000 1.169 219 A CA 1.493 53.511 52.037 -0.031 0.000 0.638 219 A CB -0.551 18.472 19.000 0.039 0.000 0.812 219 A HN 0.480 nan 8.150 nan 0.000 0.446 220 A N 0.126 122.914 122.820 -0.053 0.000 1.873 220 A HA -0.004 4.597 4.320 0.468 0.000 0.215 220 A C 2.296 179.845 177.584 -0.058 0.000 1.186 220 A CA 2.087 54.154 52.037 0.049 0.000 0.616 220 A CB -1.214 17.866 19.000 0.133 0.000 0.823 220 A HN 1.082 nan 8.150 nan 0.000 0.442 221 V N -2.356 117.318 119.914 -0.400 0.000 2.515 221 V HA -0.012 4.388 4.120 0.468 0.000 0.250 221 V C 2.507 178.371 176.094 -0.383 0.000 1.058 221 V CA 1.678 63.648 62.300 -0.550 0.000 1.064 221 V CB -1.493 29.964 31.823 -0.610 0.000 0.675 221 V HN 0.493 nan 8.190 nan 0.000 0.461 222 A N 0.476 123.138 122.820 -0.264 0.000 1.902 222 A HA -0.146 4.454 4.320 0.468 0.000 0.217 222 A C 2.465 179.946 177.584 -0.172 0.000 1.181 222 A CA 1.877 53.789 52.037 -0.208 0.000 0.623 222 A CB -0.624 18.293 19.000 -0.138 0.000 0.818 222 A HN 0.521 nan 8.150 nan 0.000 0.443 223 R N -0.720 119.718 120.500 -0.104 0.000 2.096 223 R HA -0.101 4.520 4.340 0.468 0.000 0.235 223 R C 2.155 178.416 176.300 -0.064 0.000 1.127 223 R CA 1.192 57.265 56.100 -0.045 0.000 0.968 223 R CB -0.351 29.971 30.300 0.037 0.000 0.861 223 R HN 0.496 nan 8.270 nan 0.000 0.440 224 A N -0.227 122.531 122.820 -0.103 0.000 2.235 224 A HA 0.136 4.737 4.320 0.468 0.000 0.208 224 A C 1.289 178.696 177.584 -0.295 0.000 1.172 224 A CA 0.866 52.833 52.037 -0.118 0.000 0.786 224 A CB -0.195 18.691 19.000 -0.191 0.000 0.804 224 A HN 0.495 nan 8.150 nan 0.000 0.479 225 G N -1.256 107.328 108.800 -0.359 0.000 2.147 225 G HA2 -0.230 4.011 3.960 0.468 0.000 0.244 225 G HA3 -0.230 4.011 3.960 0.468 0.000 0.244 225 G C 0.027 174.426 174.900 -0.836 0.000 1.005 225 G CA 0.411 45.215 45.100 -0.493 0.000 0.713 225 G HN 0.688 nan 8.290 nan 0.000 0.515 226 H N -0.206 118.446 119.070 -0.697 0.000 2.336 226 H HA 0.214 5.051 4.556 0.468 0.000 0.230 226 H C -1.594 173.302 175.328 -0.720 0.000 1.426 226 H CA -0.782 54.656 56.048 -1.017 0.000 1.359 226 H CB 1.410 29.823 29.762 -2.248 0.000 1.555 226 H HN 0.281 nan 8.280 nan 0.000 0.512 227 P HA -0.141 nan 4.420 nan 0.000 0.228 227 P C 1.210 178.424 177.300 -0.144 0.000 1.151 227 P CA 0.918 63.881 63.100 -0.229 0.000 0.770 227 P CB 0.430 32.019 31.700 -0.184 0.000 0.786 228 E N -1.411 118.693 120.200 -0.159 0.000 2.481 228 E HA -0.097 4.534 4.350 0.468 0.000 0.195 228 E C -0.001 176.686 176.600 0.144 0.000 1.047 228 E CA 0.099 56.485 56.400 -0.024 0.000 0.867 228 E CB -0.550 29.140 29.700 -0.017 0.000 0.858 228 E HN 0.192 nan 8.360 nan 0.000 0.513 229 W N 2.589 123.857 121.300 -0.053 0.000 2.311 229 W HA 0.327 5.268 4.660 0.468 0.000 0.310 229 W C 0.621 177.188 176.519 0.078 0.000 1.274 229 W CA -0.870 56.460 57.345 -0.026 0.000 1.215 229 W CB 0.448 29.845 29.460 -0.105 0.000 1.227 229 W HN -0.106 nan 8.180 nan 0.000 0.523 230 E N 1.904 122.284 120.200 0.300 0.000 2.264 230 E HA 0.427 5.058 4.350 0.468 0.000 0.260 230 E C 0.066 176.680 176.600 0.023 0.000 0.961 230 E CA -1.228 55.297 56.400 0.209 0.000 0.834 230 E CB 1.733 31.479 29.700 0.077 0.000 1.230 230 E HN 0.230 nan 8.360 nan 0.000 0.412 231 L N 1.618 122.691 121.223 -0.250 0.000 2.479 231 L HA 0.091 4.712 4.340 0.468 0.000 0.270 231 L C -1.919 174.588 176.870 -0.605 0.000 1.236 231 L CA -1.371 52.993 54.840 -0.793 0.000 0.823 231 L CB -0.374 41.181 42.059 -0.839 0.000 1.098 231 L HN 0.155 nan 8.230 nan 0.000 0.500 232 P HA -0.069 nan 4.420 nan 0.000 0.261 232 P C -0.769 176.344 177.300 -0.310 0.000 1.173 232 P CA 0.417 63.057 63.100 -0.766 0.000 0.760 232 P CB 0.316 31.194 31.700 -1.371 0.000 0.783 233 D N 0.972 121.240 120.400 -0.220 0.000 2.594 233 D HA 0.025 4.946 4.640 0.468 0.000 0.256 233 D C -0.226 176.013 176.300 -0.101 0.000 1.393 233 D CA -0.120 53.803 54.000 -0.129 0.000 0.797 233 D CB -0.286 40.463 40.800 -0.086 0.000 1.110 233 D HN 0.286 nan 8.370 nan 0.000 0.495 234 D N -0.519 119.821 120.400 -0.099 0.000 2.785 234 D HA 0.241 5.161 4.640 0.468 0.000 0.324 234 D C 0.701 176.995 176.300 -0.011 0.000 1.523 234 D CA -0.350 53.628 54.000 -0.037 0.000 0.789 234 D CB -0.067 40.732 40.800 -0.001 0.000 1.171 234 D HN 0.100 nan 8.370 nan 0.000 0.447 235 A N 0.185 122.956 122.820 -0.081 0.000 2.308 235 A HA 0.647 5.248 4.320 0.468 0.000 0.217 235 A C 1.516 179.112 177.584 0.020 0.000 1.216 235 A CA 0.603 52.611 52.037 -0.049 0.000 0.864 235 A CB -0.326 18.569 19.000 -0.175 0.000 0.902 235 A HN 0.727 nan 8.150 nan 0.000 0.499 236 G N -0.119 108.663 108.800 -0.031 0.000 2.539 236 G HA2 -0.238 4.003 3.960 0.468 0.000 0.256 236 G HA3 -0.238 4.003 3.960 0.468 0.000 0.256 236 G C -0.183 174.658 174.900 -0.098 0.000 1.233 236 G CA 0.354 45.431 45.100 -0.040 0.000 0.936 236 G HN 0.652 nan 8.290 nan 0.000 0.571 237 K N -1.427 118.923 120.400 -0.082 0.000 2.433 237 K HA 0.603 5.204 4.320 0.468 0.000 0.252 237 K C 0.847 177.420 176.600 -0.045 0.000 1.015 237 K CA -0.852 55.347 56.287 -0.146 0.000 0.860 237 K CB 1.298 33.750 32.500 -0.079 0.000 1.359 237 K HN 0.368 nan 8.250 nan 0.000 0.452 238 Y N 0.781 121.152 120.300 0.117 0.000 2.108 238 Y HA -0.326 4.504 4.550 0.467 0.000 0.274 238 Y C 1.167 177.225 175.900 0.262 0.000 1.229 238 Y CA 2.041 60.294 58.100 0.255 0.000 1.129 238 Y CB -0.617 38.033 38.460 0.317 0.000 0.946 238 Y HN 0.602 nan 8.280 nan 0.000 0.509 239 N N -0.540 118.316 118.700 0.261 0.000 2.235 239 N HA 0.011 5.031 4.740 0.468 0.000 0.209 239 N C -0.408 175.140 175.510 0.064 0.000 1.122 239 N CA -0.260 52.852 53.050 0.105 0.000 0.845 239 N CB 0.253 38.752 38.487 0.020 0.000 1.004 239 N HN 0.205 nan 8.380 nan 0.000 0.499 240 D N 0.985 121.420 120.400 0.058 0.000 2.371 240 D HA 0.092 5.013 4.640 0.468 0.000 0.242 240 D C 0.310 176.593 176.300 -0.029 0.000 1.218 240 D CA 0.011 54.016 54.000 0.009 0.000 0.945 240 D CB 1.538 42.333 40.800 -0.008 0.000 1.137 240 D HN -0.132 nan 8.370 nan 0.000 0.464 241 V N -1.317 118.549 119.914 -0.079 0.000 2.630 241 V HA 0.315 4.716 4.120 0.468 0.000 0.305 241 V C -1.667 174.214 176.094 -0.354 0.000 1.046 241 V CA -1.491 60.666 62.300 -0.237 0.000 0.934 241 V CB 1.560 33.350 31.823 -0.055 0.000 1.003 241 V HN 0.352 nan 8.190 nan 0.000 0.451 242 P HA -0.212 nan 4.420 nan 0.000 0.218 242 P C 1.037 178.264 177.300 -0.121 0.000 1.154 242 P CA 1.683 64.548 63.100 -0.391 0.000 0.872 242 P CB 0.288 31.627 31.700 -0.601 0.000 0.790 243 E N 0.007 120.126 120.200 -0.134 0.000 2.418 243 E HA -0.052 4.579 4.350 0.468 0.000 0.197 243 E C 1.855 178.447 176.600 -0.012 0.000 1.026 243 E CA 1.006 57.384 56.400 -0.036 0.000 0.862 243 E CB -0.571 29.116 29.700 -0.021 0.000 0.799 243 E HN 0.449 nan 8.360 nan 0.000 0.518 244 S N -0.210 115.476 115.700 -0.024 0.000 2.605 244 S HA 0.033 4.784 4.470 0.468 0.000 0.217 244 S C 0.906 175.513 174.600 0.012 0.000 0.958 244 S CA -0.120 58.077 58.200 -0.005 0.000 0.919 244 S CB -0.246 62.948 63.200 -0.010 0.000 0.780 244 S HN 0.148 nan 8.310 nan 0.000 0.507 245 T N -2.950 111.625 114.554 0.036 0.000 2.887 245 T HA 0.702 5.333 4.350 0.468 0.000 0.288 245 T C 1.170 175.913 174.700 0.071 0.000 1.021 245 T CA -0.225 61.916 62.100 0.069 0.000 1.000 245 T CB 1.419 70.376 68.868 0.149 0.000 1.034 245 T HN 0.041 nan 8.240 nan 0.000 0.467 246 G N 0.306 109.138 108.800 0.054 0.000 2.448 246 G HA2 -0.020 4.221 3.960 0.468 0.000 0.218 246 G HA3 -0.020 4.221 3.960 0.468 0.000 0.218 246 G C 0.942 175.862 174.900 0.034 0.000 1.135 246 G CA 0.045 45.166 45.100 0.034 0.000 0.784 246 G HN 0.687 nan 8.290 nan 0.000 0.543 247 F N 0.395 120.260 119.950 -0.141 0.000 2.128 247 F HA 0.202 5.010 4.527 0.467 0.000 0.295 247 F C 1.700 177.351 175.800 -0.249 0.000 1.100 247 F CA 0.925 58.754 58.000 -0.285 0.000 1.260 247 F CB 0.161 38.838 39.000 -0.539 0.000 1.009 247 F HN 0.097 nan 8.300 nan 0.000 0.476 248 F N 0.774 120.829 119.950 0.174 0.000 2.727 248 F HA 0.166 4.974 4.527 0.467 0.000 0.302 248 F C 0.985 176.764 175.800 -0.034 0.000 1.097 248 F CA -0.356 57.614 58.000 -0.049 0.000 1.330 248 F CB -0.835 38.079 39.000 -0.144 0.000 1.084 248 F HN -0.179 nan 8.300 nan 0.000 0.578 249 K N -0.147 120.354 120.400 0.168 0.000 2.120 249 K HA 0.274 4.875 4.320 0.468 0.000 0.245 249 K C 0.653 177.352 176.600 0.164 0.000 1.024 249 K CA -0.535 55.821 56.287 0.114 0.000 0.906 249 K CB 0.611 33.147 32.500 0.061 0.000 1.051 249 K HN -0.085 nan 8.250 nan 0.000 0.491 250 S N 1.453 117.219 115.700 0.110 0.000 2.593 250 S HA -0.074 4.677 4.470 0.468 0.000 0.300 250 S C 0.009 174.634 174.600 0.042 0.000 1.267 250 S CA 0.302 58.559 58.200 0.096 0.000 1.065 250 S CB -0.782 62.450 63.200 0.054 0.000 0.807 250 S HN 0.854 nan 8.310 nan 0.000 0.499 251 N N 1.697 120.390 118.700 -0.011 0.000 2.708 251 N HA -0.144 4.877 4.740 0.468 0.000 0.251 251 N C 0.435 175.873 175.510 -0.119 0.000 1.123 251 N CA 1.091 54.081 53.050 -0.100 0.000 0.739 251 N CB -1.804 36.645 38.487 -0.063 0.000 1.113 251 N HN 0.767 nan 8.380 nan 0.000 0.561 252 G N -0.256 108.499 108.800 -0.075 0.000 2.570 252 G HA2 0.202 4.442 3.960 0.468 0.000 0.276 252 G HA3 0.202 4.442 3.960 0.468 0.000 0.276 252 G C 1.122 175.868 174.900 -0.257 0.000 1.346 252 G CA 0.609 45.657 45.100 -0.087 0.000 1.034 252 G HN 0.141 nan 8.290 nan 0.000 0.512 253 T N -0.164 114.198 114.554 -0.319 0.000 2.803 253 T HA -0.205 4.425 4.350 0.468 0.000 0.269 253 T C 1.990 176.257 174.700 -0.721 0.000 1.052 253 T CA 2.081 63.910 62.100 -0.451 0.000 1.136 253 T CB -0.431 68.251 68.868 -0.309 0.000 0.864 253 T HN 0.619 nan 8.240 nan 0.000 0.467 254 Y N 1.854 121.440 120.300 -1.191 0.000 2.569 254 Y HA 0.018 4.848 4.550 0.467 0.000 0.293 254 Y C 1.934 177.628 175.900 -0.345 0.000 1.144 254 Y CA 0.270 57.798 58.100 -0.953 0.000 1.321 254 Y CB -0.938 37.055 38.460 -0.779 0.000 0.982 254 Y HN 0.183 nan 8.280 nan 0.000 0.558 255 V N -1.823 117.597 119.914 -0.824 0.000 3.660 255 V HA 0.179 4.580 4.120 0.468 0.000 0.276 255 V C 0.953 176.859 176.094 -0.313 0.000 1.317 255 V CA 0.186 62.130 62.300 -0.593 0.000 1.097 255 V CB -1.205 30.231 31.823 -0.646 0.000 0.863 255 V HN 0.482 nan 8.190 nan 0.000 0.438 256 T N -2.600 111.773 114.554 -0.302 0.000 2.788 256 T HA 0.218 4.849 4.350 0.468 0.000 0.287 256 T C 0.982 175.577 174.700 -0.174 0.000 1.007 256 T CA 0.479 62.452 62.100 -0.211 0.000 1.005 256 T CB 1.490 70.224 68.868 -0.224 0.000 1.012 256 T HN 0.415 nan 8.240 nan 0.000 0.530 257 E N 0.244 120.367 120.200 -0.130 0.000 2.077 257 E HA -0.198 4.433 4.350 0.468 0.000 0.193 257 E C 2.071 178.481 176.600 -0.316 0.000 0.989 257 E CA 1.214 57.563 56.400 -0.086 0.000 0.800 257 E CB -0.077 29.647 29.700 0.039 0.000 0.746 257 E HN 0.763 nan 8.360 nan 0.000 0.452 258 K N -0.162 119.855 120.400 -0.638 0.000 2.002 258 K HA -0.132 4.469 4.320 0.468 0.000 0.209 258 K C 2.155 178.443 176.600 -0.520 0.000 1.048 258 K CA 1.536 57.066 56.287 -1.263 0.000 0.930 258 K CB -0.443 31.333 32.500 -1.206 0.000 0.714 258 K HN 0.167 nan 8.250 nan 0.000 0.438 259 G N 1.462 110.081 108.800 -0.301 0.000 2.446 259 G HA2 -0.272 3.969 3.960 0.468 0.000 0.217 259 G HA3 -0.272 3.969 3.960 0.468 0.000 0.217 259 G C 1.380 176.305 174.900 0.043 0.000 1.168 259 G CA 1.013 46.050 45.100 -0.106 0.000 0.771 259 G HN 0.333 nan 8.290 nan 0.000 0.551 260 K N -0.646 119.760 120.400 0.011 0.000 2.097 260 K HA -0.038 4.563 4.320 0.468 0.000 0.206 260 K C 2.172 178.879 176.600 0.179 0.000 1.049 260 K CA 1.080 57.454 56.287 0.144 0.000 0.933 260 K CB -0.302 32.289 32.500 0.151 0.000 0.717 260 K HN 0.360 nan 8.250 nan 0.000 0.442 261 F N 1.114 121.076 119.950 0.021 0.000 2.102 261 F HA -0.249 4.560 4.527 0.471 0.000 0.298 261 F C 2.093 178.032 175.800 0.231 0.000 1.105 261 F CA 1.327 59.399 58.000 0.120 0.000 1.239 261 F CB -0.344 38.690 39.000 0.056 0.000 0.991 261 F HN -0.019 nan 8.300 nan 0.000 0.474 262 F N 1.019 121.155 119.950 0.310 0.000 2.069 262 F HA -0.238 4.571 4.527 0.470 0.000 0.298 262 F C 1.892 177.760 175.800 0.113 0.000 1.113 262 F CA 2.009 60.157 58.000 0.246 0.000 1.214 262 F CB -0.917 38.014 39.000 -0.115 0.000 0.978 262 F HN -0.024 nan 8.300 nan 0.000 0.474 263 L N -0.197 120.821 121.223 -0.341 0.000 2.079 263 L HA -0.252 4.369 4.340 0.468 0.000 0.210 263 L C 2.371 178.990 176.870 -0.418 0.000 1.081 263 L CA 1.869 56.318 54.840 -0.651 0.000 0.752 263 L CB -1.265 40.191 42.059 -1.005 0.000 0.896 263 L HN 0.235 nan 8.230 nan 0.000 0.433 264 T N -1.401 113.081 114.554 -0.121 0.000 2.737 264 T HA -0.247 4.384 4.350 0.468 0.000 0.265 264 T C 1.331 176.014 174.700 -0.028 0.000 1.038 264 T CA 1.566 63.711 62.100 0.076 0.000 1.144 264 T CB -0.410 68.493 68.868 0.057 0.000 0.866 264 T HN 0.525 nan 8.240 nan 0.000 0.434 265 W N 0.959 122.096 121.300 -0.271 0.000 2.333 265 W HA -0.223 4.720 4.660 0.471 0.000 0.316 265 W C 2.120 178.577 176.519 -0.103 0.000 1.215 265 W CA 0.982 58.226 57.345 -0.170 0.000 1.278 265 W CB -0.755 28.682 29.460 -0.038 0.000 1.154 265 W HN 0.250 nan 8.180 nan 0.000 0.486 266 Y N 1.962 122.003 120.300 -0.431 0.000 2.128 266 Y HA -0.306 4.526 4.550 0.470 0.000 0.284 266 Y C 2.910 178.590 175.900 -0.367 0.000 1.154 266 Y CA 2.976 60.657 58.100 -0.698 0.000 1.149 266 Y CB -1.017 36.834 38.460 -1.015 0.000 0.976 266 Y HN 0.092 nan 8.280 nan 0.000 0.505 267 S N -0.921 114.652 115.700 -0.212 0.000 2.406 267 S HA -0.159 4.592 4.470 0.468 0.000 0.228 267 S C 1.767 176.279 174.600 -0.146 0.000 1.020 267 S CA 1.146 59.262 58.200 -0.140 0.000 0.965 267 S CB -0.894 62.331 63.200 0.042 0.000 0.798 267 S HN 0.620 nan 8.310 nan 0.000 0.488 268 N N 1.527 120.134 118.700 -0.155 0.000 2.223 268 N HA -0.068 4.952 4.740 0.468 0.000 0.185 268 N C 1.535 176.938 175.510 -0.178 0.000 1.016 268 N CA 0.980 53.952 53.050 -0.131 0.000 0.863 268 N CB -0.050 38.372 38.487 -0.108 0.000 0.983 268 N HN 0.269 nan 8.380 nan 0.000 0.429 269 K N 1.201 121.410 120.400 -0.318 0.000 2.063 269 K HA -0.105 4.496 4.320 0.468 0.000 0.208 269 K C 1.966 178.453 176.600 -0.188 0.000 1.048 269 K CA 0.841 56.952 56.287 -0.293 0.000 0.928 269 K CB -0.547 31.697 32.500 -0.427 0.000 0.713 269 K HN 0.325 nan 8.250 nan 0.000 0.442 270 L N 0.424 121.504 121.223 -0.238 0.000 2.093 270 L HA -0.114 4.507 4.340 0.468 0.000 0.208 270 L C 2.462 179.316 176.870 -0.027 0.000 1.085 270 L CA 0.699 55.430 54.840 -0.181 0.000 0.755 270 L CB -0.476 41.425 42.059 -0.264 0.000 0.904 270 L HN 0.075 nan 8.230 nan 0.000 0.435 271 L N -0.176 121.026 121.223 -0.035 0.000 1.994 271 L HA -0.209 4.412 4.340 0.468 0.000 0.208 271 L C 2.417 179.295 176.870 0.014 0.000 1.071 271 L CA 1.238 56.079 54.840 0.000 0.000 0.745 271 L CB -0.610 41.445 42.059 -0.006 0.000 0.892 271 L HN 0.357 nan 8.230 nan 0.000 0.431 272 N N -1.040 117.664 118.700 0.007 0.000 2.244 272 N HA -0.214 4.807 4.740 0.468 0.000 0.183 272 N C 1.784 177.320 175.510 0.042 0.000 1.016 272 N CA 1.194 54.258 53.050 0.023 0.000 0.866 272 N CB -0.433 38.063 38.487 0.015 0.000 0.980 272 N HN 0.417 nan 8.380 nan 0.000 0.430 273 H N 0.468 119.505 119.070 -0.055 0.000 2.290 273 H HA -0.046 4.792 4.556 0.468 0.000 0.298 273 H C 2.067 177.371 175.328 -0.040 0.000 1.087 273 H CA 2.306 58.327 56.048 -0.044 0.000 1.291 273 H CB -0.661 29.057 29.762 -0.073 0.000 1.369 273 H HN 0.198 nan 8.280 nan 0.000 0.492 274 G N -0.596 108.157 108.800 -0.077 0.000 2.418 274 G HA2 -0.298 3.942 3.960 0.468 0.000 0.217 274 G HA3 -0.298 3.942 3.960 0.468 0.000 0.217 274 G C 1.570 176.380 174.900 -0.151 0.000 1.158 274 G CA 0.972 45.981 45.100 -0.153 0.000 0.771 274 G HN 0.517 nan 8.290 nan 0.000 0.545 275 D N 0.238 120.612 120.400 -0.043 0.000 2.084 275 D HA -0.094 4.827 4.640 0.468 0.000 0.194 275 D C 2.630 178.925 176.300 -0.008 0.000 0.990 275 D CA 1.130 55.163 54.000 0.055 0.000 0.826 275 D CB -0.213 40.653 40.800 0.111 0.000 0.971 275 D HN 0.383 nan 8.370 nan 0.000 0.453 276 Q N -0.526 119.257 119.800 -0.029 0.000 2.124 276 Q HA -0.078 4.543 4.340 0.468 0.000 0.202 276 Q C 2.369 178.319 176.000 -0.083 0.000 0.977 276 Q CA 0.964 56.749 55.803 -0.031 0.000 0.850 276 Q CB 0.036 28.763 28.738 -0.018 0.000 0.901 276 Q HN 0.444 nan 8.270 nan 0.000 0.429 277 I N -0.018 120.453 120.570 -0.165 0.000 2.406 277 I HA -0.208 4.243 4.170 0.468 0.000 0.249 277 I C 1.907 177.913 176.117 -0.184 0.000 1.122 277 I CA 0.704 61.900 61.300 -0.174 0.000 1.431 277 I CB -0.076 37.754 38.000 -0.283 0.000 1.087 277 I HN 0.204 nan 8.210 nan 0.000 0.424 278 L N 0.370 121.407 121.223 -0.310 0.000 2.201 278 L HA -0.193 4.428 4.340 0.468 0.000 0.212 278 L C 2.044 178.697 176.870 -0.362 0.000 1.105 278 L CA 0.957 55.503 54.840 -0.490 0.000 0.775 278 L CB -0.598 40.824 42.059 -1.062 0.000 0.913 278 L HN 0.261 nan 8.230 nan 0.000 0.440 279 D N 0.077 120.378 120.400 -0.164 0.000 2.123 279 D HA -0.187 4.734 4.640 0.468 0.000 0.196 279 D C 2.096 178.415 176.300 0.031 0.000 0.992 279 D CA 1.135 55.175 54.000 0.066 0.000 0.833 279 D CB 0.039 40.889 40.800 0.083 0.000 0.954 279 D HN 0.312 nan 8.370 nan 0.000 0.455 280 E N 0.528 120.723 120.200 -0.008 0.000 2.152 280 E HA -0.037 4.594 4.350 0.468 0.000 0.192 280 E C 2.084 178.703 176.600 0.030 0.000 0.983 280 E CA 0.557 56.961 56.400 0.007 0.000 0.818 280 E CB -0.228 29.470 29.700 -0.003 0.000 0.758 280 E HN 0.215 nan 8.360 nan 0.000 0.467 281 A N 1.828 124.678 122.820 0.050 0.000 1.930 281 A HA -0.147 4.454 4.320 0.468 0.000 0.217 281 A C 1.983 179.703 177.584 0.227 0.000 1.175 281 A CA 1.145 53.290 52.037 0.179 0.000 0.627 281 A CB -0.392 18.697 19.000 0.149 0.000 0.815 281 A HN 0.139 nan 8.150 nan 0.000 0.443 282 N N -0.091 118.696 118.700 0.146 0.000 2.244 282 N HA -0.107 4.914 4.740 0.468 0.000 0.183 282 N C 1.586 177.175 175.510 0.133 0.000 1.016 282 N CA 1.315 54.472 53.050 0.178 0.000 0.866 282 N CB -0.150 38.457 38.487 0.201 0.000 0.980 282 N HN 0.574 nan 8.380 nan 0.000 0.430 283 K N 0.774 121.222 120.400 0.079 0.000 2.076 283 K HA 0.090 4.691 4.320 0.468 0.000 0.204 283 K C 2.128 178.715 176.600 -0.023 0.000 1.051 283 K CA 0.920 57.227 56.287 0.034 0.000 0.949 283 K CB -0.010 32.501 32.500 0.019 0.000 0.726 283 K HN 0.045 nan 8.250 nan 0.000 0.443 284 A N 0.751 123.518 122.820 -0.088 0.000 1.898 284 A HA -0.076 4.525 4.320 0.468 0.000 0.216 284 A C 1.379 178.700 177.584 -0.439 0.000 1.181 284 A CA 1.195 53.045 52.037 -0.312 0.000 0.620 284 A CB -0.378 18.331 19.000 -0.485 0.000 0.819 284 A HN 0.223 nan 8.150 nan 0.000 0.442 285 F N -0.714 119.265 119.950 0.047 0.000 2.639 285 F HA 0.315 5.123 4.527 0.468 0.000 0.300 285 F C 0.427 176.253 175.800 0.045 0.000 1.109 285 F CA -1.230 56.799 58.000 0.049 0.000 1.335 285 F CB -0.223 38.811 39.000 0.056 0.000 1.014 285 F HN 0.124 nan 8.300 nan 0.000 0.537 286 L N 1.073 122.379 121.223 0.139 0.000 2.601 286 L HA 0.324 4.944 4.340 0.468 0.000 0.277 286 L C 1.198 178.121 176.870 0.088 0.000 1.219 286 L CA 1.051 55.954 54.840 0.105 0.000 0.915 286 L CB -0.002 42.095 42.059 0.063 0.000 1.160 286 L HN 0.490 nan 8.230 nan 0.000 0.494 287 G N 2.361 111.210 108.800 0.080 0.000 2.320 287 G HA2 -0.296 3.944 3.960 0.468 0.000 0.242 287 G HA3 -0.296 3.944 3.960 0.468 0.000 0.242 287 G C 0.615 175.558 174.900 0.072 0.000 1.033 287 G CA 0.058 45.193 45.100 0.059 0.000 0.620 287 G HN 0.905 nan 8.290 nan 0.000 0.517 288 C N 1.810 121.178 119.300 0.113 0.000 2.662 288 C HA 0.407 5.148 4.460 0.468 0.000 0.420 288 C C 1.366 176.408 174.990 0.087 0.000 1.314 288 C CA 0.080 59.170 59.018 0.120 0.000 1.963 288 C CB 0.574 28.439 27.740 0.208 0.000 2.686 288 C HN 0.454 nan 8.230 nan 0.000 0.609 289 K N 2.244 122.686 120.400 0.070 0.000 2.751 289 K HA 0.326 4.927 4.320 0.468 0.000 0.252 289 K C -0.014 176.622 176.600 0.059 0.000 1.277 289 K CA -0.004 56.317 56.287 0.056 0.000 1.226 289 K CB -0.245 32.285 32.500 0.050 0.000 1.658 289 K HN 0.652 nan 8.250 nan 0.000 0.303 290 V N -2.722 117.221 119.914 0.047 0.000 3.160 290 V HA 0.569 4.970 4.120 0.468 0.000 0.310 290 V C -0.993 175.105 176.094 0.007 0.000 1.181 290 V CA -1.309 61.002 62.300 0.019 0.000 1.047 290 V CB 2.291 34.082 31.823 -0.054 0.000 1.068 290 V HN -0.017 nan 8.190 nan 0.000 0.441 291 K N 1.533 121.928 120.400 -0.009 0.000 2.203 291 K HA 0.698 5.299 4.320 0.468 0.000 0.251 291 K C -0.864 175.693 176.600 -0.073 0.000 0.944 291 K CA -0.576 55.697 56.287 -0.023 0.000 0.829 291 K CB 2.259 34.744 32.500 -0.025 0.000 1.125 291 K HN 0.751 nan 8.250 nan 0.000 0.430 292 L N 1.018 122.208 121.223 -0.054 0.000 2.399 292 L HA 0.694 5.314 4.340 0.468 0.000 0.265 292 L C 0.148 176.973 176.870 -0.075 0.000 1.089 292 L CA -0.691 54.101 54.840 -0.080 0.000 0.802 292 L CB 1.405 43.449 42.059 -0.025 0.000 1.180 292 L HN 0.716 nan 8.230 nan 0.000 0.454 293 A N 1.975 124.743 122.820 -0.087 0.000 2.612 293 A HA 0.815 5.416 4.320 0.468 0.000 0.293 293 A C -1.180 176.362 177.584 -0.072 0.000 1.075 293 A CA -0.497 51.499 52.037 -0.068 0.000 0.680 293 A CB 1.770 20.735 19.000 -0.057 0.000 1.279 293 A HN 0.681 nan 8.150 nan 0.000 0.411 294 I N -2.014 118.526 120.570 -0.051 0.000 3.042 294 I HA 0.921 5.371 4.170 0.468 0.000 0.310 294 I C -0.844 175.256 176.117 -0.027 0.000 1.117 294 I CA -1.138 60.131 61.300 -0.052 0.000 1.003 294 I CB 2.264 40.237 38.000 -0.045 0.000 1.228 294 I HN 0.465 nan 8.210 nan 0.000 0.443 295 K N 2.945 123.327 120.400 -0.031 0.000 2.358 295 K HA 0.623 5.224 4.320 0.468 0.000 0.260 295 K C -1.734 174.884 176.600 0.031 0.000 0.956 295 K CA -0.557 55.724 56.287 -0.010 0.000 0.834 295 K CB 1.626 34.095 32.500 -0.051 0.000 1.102 295 K HN 0.592 nan 8.250 nan 0.000 0.431 296 V N 3.435 123.404 119.914 0.092 0.000 2.427 296 V HA 0.343 4.744 4.120 0.468 0.000 0.286 296 V C 0.147 176.320 176.094 0.132 0.000 1.034 296 V CA -0.729 61.663 62.300 0.154 0.000 0.893 296 V CB 1.479 33.389 31.823 0.145 0.000 0.982 296 V HN 0.899 nan 8.190 nan 0.000 0.452 297 S N 3.361 119.187 115.700 0.210 0.000 2.576 297 S HA 0.423 5.174 4.470 0.468 0.000 0.276 297 S C 0.573 175.186 174.600 0.022 0.000 1.339 297 S CA -0.022 58.263 58.200 0.142 0.000 1.039 297 S CB 0.769 64.152 63.200 0.306 0.000 0.902 297 S HN 1.058 nan 8.310 nan 0.000 0.516 298 G N 4.226 112.918 108.800 -0.180 0.000 2.741 298 G HA2 0.460 4.701 3.960 0.468 0.000 0.336 298 G HA3 0.460 4.701 3.960 0.468 0.000 0.336 298 G C -0.313 174.492 174.900 -0.159 0.000 1.022 298 G CA -0.483 44.446 45.100 -0.285 0.000 1.193 298 G HN 0.651 nan 8.290 nan 0.000 0.455 299 I N 3.970 124.404 120.570 -0.226 0.000 2.268 299 I HA 0.134 4.585 4.170 0.468 0.000 0.290 299 I C 1.051 176.839 176.117 -0.548 0.000 1.125 299 I CA -0.655 60.145 61.300 -0.833 0.000 1.236 299 I CB -0.068 37.562 38.000 -0.617 0.000 1.469 299 I HN 0.710 nan 8.210 nan 0.000 0.512 300 H N 3.373 122.315 119.070 -0.213 0.000 2.525 300 H HA 0.031 4.867 4.556 0.467 0.000 0.275 300 H C 0.249 175.690 175.328 0.187 0.000 0.984 300 H CA -0.685 55.386 56.048 0.039 0.000 1.264 300 H CB -0.555 29.267 29.762 0.101 0.000 1.432 300 H HN 0.524 nan 8.280 nan 0.000 0.549 301 W N -0.272 121.041 121.300 0.022 0.000 2.216 301 W HA 0.293 5.235 4.660 0.470 0.000 0.326 301 W C -0.413 176.085 176.519 -0.036 0.000 1.319 301 W CA -1.222 56.073 57.345 -0.083 0.000 1.213 301 W CB 0.199 29.469 29.460 -0.316 0.000 1.171 301 W HN 0.322 nan 8.180 nan 0.000 0.557 302 W N 0.632 122.016 121.300 0.140 0.000 2.046 302 W HA -0.377 4.563 4.660 0.467 0.000 0.263 302 W C 1.439 177.882 176.519 -0.128 0.000 1.048 302 W CA 0.613 57.937 57.345 -0.036 0.000 0.474 302 W CB -2.271 27.119 29.460 -0.116 0.000 2.069 302 W HN 0.699 nan 8.180 nan 0.000 1.264 303 Y N 1.358 121.668 120.300 0.017 0.000 2.293 303 Y HA -0.077 4.753 4.550 0.466 0.000 0.291 303 Y C 2.041 177.822 175.900 -0.198 0.000 1.137 303 Y CA 2.242 60.322 58.100 -0.034 0.000 1.202 303 Y CB -0.118 38.412 38.460 0.116 0.000 0.990 303 Y HN -0.065 nan 8.280 nan 0.000 0.537 304 K N 0.546 120.951 120.400 0.008 0.000 2.505 304 K HA 0.108 4.709 4.320 0.468 0.000 0.192 304 K C -0.159 176.393 176.600 -0.079 0.000 1.025 304 K CA 0.423 56.692 56.287 -0.030 0.000 1.086 304 K CB -0.024 32.513 32.500 0.063 0.000 0.840 304 K HN 0.187 nan 8.250 nan 0.000 0.514 305 V N -2.918 116.909 119.914 -0.145 0.000 2.919 305 V HA 0.246 4.647 4.120 0.468 0.000 0.316 305 V C 0.865 176.847 176.094 -0.186 0.000 1.077 305 V CA -0.900 61.365 62.300 -0.059 0.000 0.977 305 V CB 1.956 33.846 31.823 0.112 0.000 1.039 305 V HN 0.010 nan 8.190 nan 0.000 0.441 306 E N 1.787 121.976 120.200 -0.019 0.000 2.160 306 E HA -0.209 4.422 4.350 0.468 0.000 0.195 306 E C 1.721 178.425 176.600 0.173 0.000 0.991 306 E CA 1.922 58.383 56.400 0.101 0.000 0.810 306 E CB -0.132 29.667 29.700 0.166 0.000 0.742 306 E HN 0.939 nan 8.360 nan 0.000 0.466 307 N N 0.277 118.971 118.700 -0.010 0.000 2.409 307 N HA -0.172 4.849 4.740 0.468 0.000 0.179 307 N C -0.094 175.387 175.510 -0.049 0.000 1.032 307 N CA 0.631 53.536 53.050 -0.243 0.000 0.898 307 N CB -0.232 38.023 38.487 -0.387 0.000 0.971 307 N HN 0.236 nan 8.380 nan 0.000 0.441 308 H N 0.185 119.209 119.070 -0.077 0.000 2.557 308 H HA -0.169 4.669 4.556 0.470 0.000 0.319 308 H C 1.503 176.748 175.328 -0.138 0.000 1.102 308 H CA 0.423 56.458 56.048 -0.021 0.000 1.126 308 H CB -1.260 28.518 29.762 0.026 0.000 1.498 308 H HN 0.539 nan 8.280 nan 0.000 0.411 309 A N 0.856 123.468 122.820 -0.347 0.000 1.869 309 A HA -0.197 4.403 4.320 0.468 0.000 0.218 309 A C 2.568 179.787 177.584 -0.609 0.000 1.203 309 A CA 2.745 54.206 52.037 -0.962 0.000 0.638 309 A CB -0.917 17.237 19.000 -1.410 0.000 0.831 309 A HN 0.673 nan 8.150 nan 0.000 0.450 310 A N -0.760 121.884 122.820 -0.293 0.000 1.908 310 A HA -0.219 4.382 4.320 0.468 0.000 0.218 310 A C 1.946 179.412 177.584 -0.198 0.000 1.181 310 A CA 1.903 53.809 52.037 -0.217 0.000 0.627 310 A CB -0.627 18.125 19.000 -0.414 0.000 0.818 310 A HN 0.688 nan 8.150 nan 0.000 0.445 311 E N -0.700 119.453 120.200 -0.078 0.000 2.051 311 E HA -0.179 4.452 4.350 0.468 0.000 0.192 311 E C 1.883 178.563 176.600 0.134 0.000 0.991 311 E CA 1.247 57.713 56.400 0.111 0.000 0.799 311 E CB -0.267 29.599 29.700 0.277 0.000 0.748 311 E HN 0.462 nan 8.360 nan 0.000 0.449 312 L N 0.672 121.990 121.223 0.158 0.000 2.042 312 L HA -0.190 4.431 4.340 0.468 0.000 0.210 312 L C 2.709 179.781 176.870 0.336 0.000 1.076 312 L CA 2.120 57.146 54.840 0.310 0.000 0.749 312 L CB -1.155 41.212 42.059 0.513 0.000 0.893 312 L HN 0.282 nan 8.230 nan 0.000 0.432 313 T N -3.769 110.788 114.554 0.004 0.000 2.962 313 T HA -0.039 4.592 4.350 0.468 0.000 0.270 313 T C 1.750 176.531 174.700 0.135 0.000 1.088 313 T CA 0.799 62.777 62.100 -0.203 0.000 1.127 313 T CB -0.380 68.205 68.868 -0.472 0.000 0.883 313 T HN 0.254 nan 8.240 nan 0.000 0.493 314 A N 0.784 123.646 122.820 0.069 0.000 2.123 314 A HA 0.599 5.199 4.320 0.468 0.000 0.214 314 A C 2.122 179.611 177.584 -0.158 0.000 1.152 314 A CA 0.784 52.805 52.037 -0.027 0.000 0.728 314 A CB -0.723 18.205 19.000 -0.120 0.000 0.814 314 A HN 1.228 nan 8.150 nan 0.000 0.464 315 G N -2.761 106.000 108.800 -0.063 0.000 2.211 315 G HA2 -0.178 4.063 3.960 0.468 0.000 0.201 315 G HA3 -0.178 4.063 3.960 0.468 0.000 0.201 315 G C -0.247 174.531 174.900 -0.203 0.000 0.997 315 G CA -0.031 44.947 45.100 -0.204 0.000 0.652 315 G HN 0.335 nan 8.290 nan 0.000 0.500 316 Y N 1.075 121.411 120.300 0.061 0.000 2.454 316 Y HA 0.450 5.282 4.550 0.471 0.000 0.345 316 Y C 0.582 176.490 175.900 0.012 0.000 0.970 316 Y CA -1.814 56.239 58.100 -0.079 0.000 1.204 316 Y CB 0.210 38.552 38.460 -0.197 0.000 1.122 316 Y HN 0.281 nan 8.280 nan 0.000 0.514 317 Y N 4.548 124.852 120.300 0.005 0.000 2.603 317 Y HA 0.100 4.932 4.550 0.469 0.000 0.341 317 Y C -0.126 175.719 175.900 -0.091 0.000 1.272 317 Y CA -0.513 57.598 58.100 0.018 0.000 1.891 317 Y CB -0.207 38.268 38.460 0.025 0.000 1.910 317 Y HN 0.606 nan 8.280 nan 0.000 0.432 318 N N 4.418 123.142 118.700 0.040 0.000 2.424 318 N HA 0.447 5.468 4.740 0.468 0.000 0.271 318 N C -1.535 173.718 175.510 -0.428 0.000 0.985 318 N CA -0.233 52.670 53.050 -0.245 0.000 0.921 318 N CB 0.886 39.204 38.487 -0.281 0.000 1.149 318 N HN 0.529 nan 8.380 nan 0.000 0.492 319 L N 2.004 122.974 121.223 -0.421 0.000 2.257 319 L HA 0.504 5.124 4.340 0.468 0.000 0.257 319 L C 1.022 177.726 176.870 -0.276 0.000 1.033 319 L CA -1.066 53.570 54.840 -0.341 0.000 0.835 319 L CB 1.136 43.172 42.059 -0.039 0.000 1.398 319 L HN 0.396 nan 8.230 nan 0.000 0.429 320 N N 0.814 119.500 118.700 -0.024 0.000 2.205 320 N HA -0.154 4.867 4.740 0.468 0.000 0.186 320 N C 0.487 175.976 175.510 -0.036 0.000 1.015 320 N CA 1.295 54.352 53.050 0.011 0.000 0.862 320 N CB -0.145 38.385 38.487 0.072 0.000 0.986 320 N HN 0.658 nan 8.380 nan 0.000 0.429 321 D N -1.231 119.141 120.400 -0.047 0.000 2.696 321 D HA 0.095 5.016 4.640 0.468 0.000 0.269 321 D C -0.318 175.921 176.300 -0.102 0.000 1.319 321 D CA -0.252 53.713 54.000 -0.058 0.000 0.826 321 D CB 0.029 40.809 40.800 -0.033 0.000 1.086 321 D HN 0.029 nan 8.370 nan 0.000 0.481 322 R N 0.839 121.248 120.500 -0.151 0.000 2.605 322 R HA 0.117 4.737 4.340 0.468 0.000 0.291 322 R C -1.626 174.547 176.300 -0.213 0.000 1.226 322 R CA -0.480 55.492 56.100 -0.213 0.000 0.981 322 R CB 1.037 31.126 30.300 -0.352 0.000 1.215 322 R HN -0.164 nan 8.270 nan 0.000 0.428 323 D N 3.100 123.405 120.400 -0.158 0.000 2.359 323 D HA 0.091 5.012 4.640 0.468 0.000 0.250 323 D C 0.772 176.964 176.300 -0.179 0.000 1.264 323 D CA 0.424 54.347 54.000 -0.128 0.000 0.911 323 D CB 1.274 42.027 40.800 -0.079 0.000 1.056 323 D HN 0.826 nan 8.370 nan 0.000 0.499 324 G N 2.616 111.247 108.800 -0.282 0.000 2.985 324 G HA2 -0.138 4.102 3.960 0.468 0.000 0.209 324 G HA3 -0.138 4.102 3.960 0.468 0.000 0.209 324 G C 0.643 175.217 174.900 -0.543 0.000 1.165 324 G CA 0.249 45.118 45.100 -0.385 0.000 0.776 324 G HN 0.455 nan 8.290 nan 0.000 0.541 325 Y N -0.883 119.354 120.300 -0.105 0.000 2.607 325 Y HA 0.284 5.112 4.550 0.463 0.000 0.276 325 Y C 2.565 178.379 175.900 -0.143 0.000 1.117 325 Y CA -0.177 57.821 58.100 -0.170 0.000 1.273 325 Y CB -0.058 38.231 38.460 -0.286 0.000 1.282 325 Y HN 0.057 nan 8.280 nan 0.000 0.514 326 R N 0.743 121.245 120.500 0.002 0.000 2.117 326 R HA -0.140 4.481 4.340 0.468 0.000 0.243 326 R C -1.064 175.221 176.300 -0.025 0.000 1.143 326 R CA 1.702 57.785 56.100 -0.027 0.000 0.968 326 R CB -1.097 29.180 30.300 -0.038 0.000 0.863 326 R HN 0.209 nan 8.270 nan 0.000 0.444 327 P HA -0.131 nan 4.420 nan 0.000 0.218 327 P C 0.867 178.164 177.300 -0.006 0.000 1.149 327 P CA 1.253 64.341 63.100 -0.021 0.000 0.817 327 P CB 0.032 31.713 31.700 -0.030 0.000 0.785 328 I N -0.970 119.600 120.570 -0.001 0.000 2.353 328 I HA -0.201 4.250 4.170 0.468 0.000 0.248 328 I C 2.278 178.398 176.117 0.006 0.000 1.119 328 I CA 1.240 62.550 61.300 0.016 0.000 1.417 328 I CB -0.714 37.307 38.000 0.036 0.000 1.078 328 I HN -0.081 nan 8.210 nan 0.000 0.421 329 A N 0.894 123.706 122.820 -0.012 0.000 1.898 329 A HA -0.239 4.362 4.320 0.468 0.000 0.216 329 A C 2.422 180.006 177.584 -0.000 0.000 1.181 329 A CA 1.707 53.731 52.037 -0.020 0.000 0.620 329 A CB -0.634 18.339 19.000 -0.046 0.000 0.819 329 A HN 0.339 nan 8.150 nan 0.000 0.442 330 R N -1.057 119.444 120.500 0.002 0.000 2.120 330 R HA -0.129 4.492 4.340 0.468 0.000 0.234 330 R C 2.189 178.488 176.300 -0.002 0.000 1.123 330 R CA 1.696 57.800 56.100 0.008 0.000 0.975 330 R CB -0.269 30.035 30.300 0.007 0.000 0.866 330 R HN 0.530 nan 8.270 nan 0.000 0.446 331 M N 0.608 120.212 119.600 0.008 0.000 2.132 331 M HA -0.126 4.635 4.480 0.468 0.000 0.263 331 M C 1.822 178.153 176.300 0.050 0.000 1.065 331 M CA 1.626 56.939 55.300 0.022 0.000 1.122 331 M CB -0.313 32.314 32.600 0.045 0.000 1.365 331 M HN 0.290 nan 8.290 nan 0.000 0.411 332 L N 0.494 121.750 121.223 0.055 0.000 2.131 332 L HA -0.203 4.418 4.340 0.468 0.000 0.210 332 L C 2.679 179.553 176.870 0.007 0.000 1.092 332 L CA 1.441 56.324 54.840 0.072 0.000 0.759 332 L CB -0.954 41.121 42.059 0.027 0.000 0.903 332 L HN 0.457 nan 8.230 nan 0.000 0.435 333 S N 1.286 116.973 115.700 -0.021 0.000 2.374 333 S HA -0.293 4.458 4.470 0.468 0.000 0.227 333 S C 2.014 176.510 174.600 -0.173 0.000 1.037 333 S CA 1.571 59.748 58.200 -0.038 0.000 1.024 333 S CB -0.658 62.548 63.200 0.010 0.000 0.861 333 S HN 0.595 nan 8.310 nan 0.000 0.456 334 R N 0.609 120.943 120.500 -0.276 0.000 2.237 334 R HA -0.007 4.614 4.340 0.468 0.000 0.219 334 R C 1.401 177.207 176.300 -0.822 0.000 1.080 334 R CA 1.527 57.336 56.100 -0.484 0.000 0.995 334 R CB -0.766 29.255 30.300 -0.464 0.000 0.875 334 R HN 0.559 nan 8.270 nan 0.000 0.462 335 H N 0.151 118.977 119.070 -0.407 0.000 2.586 335 H HA 0.107 4.945 4.556 0.469 0.000 0.273 335 H C -0.250 174.857 175.328 -0.367 0.000 0.997 335 H CA 0.439 56.259 56.048 -0.380 0.000 1.177 335 H CB 0.042 29.716 29.762 -0.147 0.000 1.471 335 H HN 0.513 nan 8.280 nan 0.000 0.538 336 H N -1.011 118.087 119.070 0.046 0.000 2.861 336 H HA -0.122 4.698 4.556 0.441 0.000 0.289 336 H C 0.513 175.832 175.328 -0.016 0.000 1.176 336 H CA 0.214 56.264 56.048 0.004 0.000 1.146 336 H CB -1.561 28.201 29.762 -0.000 0.000 1.330 336 H HN 0.477 nan 8.280 nan 0.000 0.379 337 A N 0.509 123.356 122.820 0.046 0.000 2.286 337 A HA 0.649 5.250 4.320 0.468 0.000 0.286 337 A C 0.547 178.100 177.584 -0.051 0.000 1.097 337 A CA -0.550 51.486 52.037 -0.001 0.000 0.821 337 A CB 0.751 19.758 19.000 0.011 0.000 1.076 337 A HN 0.318 nan 8.150 nan 0.000 0.490 338 I N 0.694 121.214 120.570 -0.084 0.000 2.440 338 I HA 0.245 4.696 4.170 0.468 0.000 0.294 338 I C -0.128 175.966 176.117 -0.038 0.000 0.995 338 I CA -0.142 61.101 61.300 -0.095 0.000 1.306 338 I CB 1.276 39.216 38.000 -0.100 0.000 1.407 338 I HN 0.543 nan 8.210 nan 0.000 0.501 339 L N 7.139 128.346 121.223 -0.027 0.000 2.272 339 L HA 0.340 4.961 4.340 0.468 0.000 0.284 339 L C -0.112 176.777 176.870 0.030 0.000 1.045 339 L CA -0.140 54.691 54.840 -0.016 0.000 0.842 339 L CB 0.146 42.167 42.059 -0.064 0.000 1.224 339 L HN 0.660 nan 8.230 nan 0.000 0.430 340 N N 4.051 122.784 118.700 0.055 0.000 2.406 340 N HA 0.146 5.167 4.740 0.468 0.000 0.251 340 N C -0.812 174.785 175.510 0.145 0.000 1.069 340 N CA -0.409 52.697 53.050 0.094 0.000 0.947 340 N CB 0.658 39.178 38.487 0.054 0.000 1.111 340 N HN 0.429 nan 8.380 nan 0.000 0.497 341 F N 2.193 122.118 119.950 -0.042 0.000 2.590 341 F HA 0.549 5.360 4.527 0.474 0.000 0.379 341 F C 0.763 176.541 175.800 -0.038 0.000 1.154 341 F CA -0.266 57.685 58.000 -0.081 0.000 1.136 341 F CB 1.412 40.327 39.000 -0.141 0.000 1.601 341 F HN 0.308 nan 8.300 nan 0.000 0.504 342 T N -1.957 112.120 114.554 -0.794 0.000 2.612 342 T HA 0.311 4.941 4.350 0.468 0.000 0.296 342 T C -0.634 173.798 174.700 -0.447 0.000 1.148 342 T CA 0.296 62.105 62.100 -0.485 0.000 1.077 342 T CB 0.311 68.923 68.868 -0.426 0.000 1.591 342 T HN 0.805 nan 8.240 nan 0.000 0.479 343 C N 0.697 119.842 119.300 -0.259 0.000 4.326 343 C HA -0.110 4.631 4.460 0.468 0.000 0.284 343 C C 1.795 176.746 174.990 -0.065 0.000 1.419 343 C CA 0.323 59.252 59.018 -0.150 0.000 1.920 343 C CB -2.989 24.660 27.740 -0.152 0.000 1.306 343 C HN 0.784 nan 8.230 nan 0.000 0.786 344 L N 1.629 122.844 121.223 -0.014 0.000 2.187 344 L HA -0.108 4.513 4.340 0.468 0.000 0.213 344 L C 2.574 179.473 176.870 0.048 0.000 1.100 344 L CA 2.577 57.461 54.840 0.072 0.000 0.765 344 L CB -0.459 41.679 42.059 0.132 0.000 0.904 344 L HN 0.707 nan 8.230 nan 0.000 0.437 345 E N -1.157 119.031 120.200 -0.020 0.000 2.472 345 E HA -0.028 4.603 4.350 0.468 0.000 0.196 345 E C 0.678 177.230 176.600 -0.080 0.000 1.033 345 E CA 0.053 56.419 56.400 -0.057 0.000 0.886 345 E CB -0.022 29.603 29.700 -0.126 0.000 0.944 345 E HN 0.340 nan 8.360 nan 0.000 0.492 346 M N 1.517 121.062 119.600 -0.091 0.000 2.235 346 M HA 0.332 5.093 4.480 0.468 0.000 0.351 346 M C 0.281 176.518 176.300 -0.105 0.000 1.178 346 M CA 0.052 55.275 55.300 -0.127 0.000 1.143 346 M CB 1.165 33.649 32.600 -0.193 0.000 1.530 346 M HN -0.227 nan 8.290 nan 0.000 0.461 347 R N 1.021 121.456 120.500 -0.108 0.000 2.670 347 R HA 0.237 4.858 4.340 0.468 0.000 0.289 347 R C -0.269 175.972 176.300 -0.099 0.000 0.965 347 R CA -0.891 55.160 56.100 -0.080 0.000 0.899 347 R CB 1.540 31.811 30.300 -0.050 0.000 1.173 347 R HN 0.633 nan 8.270 nan 0.000 0.456 348 D N 0.503 120.855 120.400 -0.081 0.000 2.149 348 D HA -0.178 4.743 4.640 0.468 0.000 0.198 348 D C 1.661 177.929 176.300 -0.053 0.000 0.990 348 D CA 1.989 55.947 54.000 -0.070 0.000 0.839 348 D CB -0.035 40.742 40.800 -0.039 0.000 0.948 348 D HN 0.540 nan 8.370 nan 0.000 0.460 349 S N 0.051 115.726 115.700 -0.042 0.000 2.500 349 S HA -0.139 4.612 4.470 0.468 0.000 0.239 349 S C 1.396 175.971 174.600 -0.042 0.000 0.989 349 S CA 0.665 58.846 58.200 -0.032 0.000 0.951 349 S CB -0.345 62.841 63.200 -0.023 0.000 0.759 349 S HN 0.349 nan 8.310 nan 0.000 0.523 350 E N 0.493 120.655 120.200 -0.062 0.000 2.479 350 E HA 0.128 4.759 4.350 0.468 0.000 0.193 350 E C 0.009 176.564 176.600 -0.074 0.000 1.049 350 E CA 0.056 56.412 56.400 -0.073 0.000 0.870 350 E CB 0.177 29.819 29.700 -0.097 0.000 0.944 350 E HN 0.515 nan 8.360 nan 0.000 0.492 351 Q N 1.453 121.219 119.800 -0.057 0.000 2.266 351 Q HA 0.303 4.924 4.340 0.468 0.000 0.261 351 Q C -2.261 173.748 176.000 0.015 0.000 0.985 351 Q CA -2.412 53.386 55.803 -0.008 0.000 0.873 351 Q CB 0.950 29.698 28.738 0.016 0.000 1.306 351 Q HN 0.028 nan 8.270 nan 0.000 0.447 352 P HA 0.085 nan 4.420 nan 0.000 0.268 352 P C 0.177 177.459 177.300 -0.029 0.000 1.205 352 P CA 0.097 63.202 63.100 0.009 0.000 0.771 352 P CB 0.871 32.584 31.700 0.021 0.000 0.858 353 S N 1.420 117.098 115.700 -0.037 0.000 2.400 353 S HA -0.162 4.589 4.470 0.468 0.000 0.232 353 S C 1.347 175.890 174.600 -0.095 0.000 1.025 353 S CA 1.628 59.797 58.200 -0.050 0.000 0.993 353 S CB -0.664 62.519 63.200 -0.028 0.000 0.808 353 S HN 0.689 nan 8.310 nan 0.000 0.478 354 D N 1.364 121.702 120.400 -0.104 0.000 2.384 354 D HA -0.023 4.897 4.640 0.468 0.000 0.222 354 D C 1.388 177.474 176.300 -0.356 0.000 0.976 354 D CA 0.855 54.770 54.000 -0.142 0.000 0.915 354 D CB -0.034 40.710 40.800 -0.093 0.000 0.896 354 D HN 0.480 nan 8.370 nan 0.000 0.523 355 A N 0.778 123.351 122.820 -0.411 0.000 2.169 355 A HA 0.014 4.615 4.320 0.468 0.000 0.210 355 A C 0.883 178.000 177.584 -0.779 0.000 1.168 355 A CA -0.150 51.457 52.037 -0.717 0.000 0.813 355 A CB 0.056 18.802 19.000 -0.423 0.000 0.861 355 A HN -0.026 nan 8.150 nan 0.000 0.481 356 K N 0.495 120.647 120.400 -0.412 0.000 3.148 356 K HA -0.140 4.461 4.320 0.468 0.000 0.267 356 K C 0.062 176.614 176.600 -0.080 0.000 0.996 356 K CA 1.014 57.173 56.287 -0.214 0.000 0.737 356 K CB -2.400 29.985 32.500 -0.192 0.000 1.308 356 K HN 0.549 nan 8.250 nan 0.000 0.470 357 S N -0.311 115.390 115.700 0.003 0.000 2.475 357 S HA 0.567 5.318 4.470 0.468 0.000 0.281 357 S C 0.760 175.424 174.600 0.107 0.000 1.198 357 S CA 0.204 58.510 58.200 0.176 0.000 1.063 357 S CB 1.186 64.567 63.200 0.302 0.000 0.972 357 S HN 0.437 nan 8.310 nan 0.000 0.486 358 G N 5.528 114.409 108.800 0.136 0.000 4.956 358 G HA2 0.342 4.583 3.960 0.468 0.000 0.290 358 G HA3 0.342 4.583 3.960 0.468 0.000 0.290 358 G C -1.576 173.217 174.900 -0.178 0.000 1.352 358 G CA -0.981 44.133 45.100 0.024 0.000 0.983 358 G HN 0.608 nan 8.290 nan 0.000 0.581 359 P HA -0.226 nan 4.420 nan 0.000 0.216 359 P C 1.491 178.672 177.300 -0.199 0.000 1.150 359 P CA 1.122 64.117 63.100 -0.174 0.000 0.837 359 P CB 0.493 32.032 31.700 -0.267 0.000 0.786 360 Q N -0.069 119.623 119.800 -0.180 0.000 2.061 360 Q HA -0.203 4.418 4.340 0.468 0.000 0.204 360 Q C 2.244 178.073 176.000 -0.286 0.000 0.984 360 Q CA 1.737 57.427 55.803 -0.189 0.000 0.846 360 Q CB -0.390 28.267 28.738 -0.136 0.000 0.902 360 Q HN 0.289 nan 8.270 nan 0.000 0.421 361 E N 0.428 120.472 120.200 -0.261 0.000 2.106 361 E HA -0.157 4.474 4.350 0.468 0.000 0.192 361 E C 1.684 178.032 176.600 -0.420 0.000 0.984 361 E CA 0.492 56.742 56.400 -0.250 0.000 0.806 361 E CB -0.152 29.558 29.700 0.017 0.000 0.750 361 E HN 0.157 nan 8.360 nan 0.000 0.458 362 L N 0.115 120.914 121.223 -0.706 0.000 2.017 362 L HA -0.144 4.477 4.340 0.468 0.000 0.208 362 L C 2.023 178.643 176.870 -0.415 0.000 1.073 362 L CA 1.442 55.850 54.840 -0.720 0.000 0.745 362 L CB -0.520 41.176 42.059 -0.605 0.000 0.894 362 L HN 0.015 nan 8.230 nan 0.000 0.432 363 V N -0.317 119.458 119.914 -0.231 0.000 2.332 363 V HA -0.358 4.043 4.120 0.468 0.000 0.248 363 V C 2.607 178.478 176.094 -0.371 0.000 1.055 363 V CA 2.155 64.369 62.300 -0.143 0.000 1.038 363 V CB -0.728 31.094 31.823 -0.002 0.000 0.651 363 V HN 0.576 nan 8.190 nan 0.000 0.450 364 Q N -0.713 118.759 119.800 -0.546 0.000 2.124 364 Q HA -0.277 4.344 4.340 0.468 0.000 0.202 364 Q C 2.382 178.146 176.000 -0.394 0.000 0.977 364 Q CA 1.898 57.237 55.803 -0.774 0.000 0.850 364 Q CB -0.171 28.000 28.738 -0.945 0.000 0.901 364 Q HN 0.703 nan 8.270 nan 0.000 0.429 365 Q N 0.176 119.784 119.800 -0.321 0.000 2.016 365 Q HA -0.150 4.470 4.340 0.468 0.000 0.200 365 Q C 2.111 177.929 176.000 -0.303 0.000 0.978 365 Q CA 1.491 57.166 55.803 -0.213 0.000 0.833 365 Q CB 0.147 28.842 28.738 -0.071 0.000 0.895 365 Q HN 0.242 nan 8.270 nan 0.000 0.427 366 V N 1.004 120.589 119.914 -0.549 0.000 2.295 366 V HA -0.272 4.129 4.120 0.468 0.000 0.246 366 V C 2.335 178.068 176.094 -0.601 0.000 1.049 366 V CA 1.362 63.214 62.300 -0.747 0.000 1.024 366 V CB -0.538 30.342 31.823 -1.572 0.000 0.648 366 V HN 0.303 nan 8.190 nan 0.000 0.447 367 L N -0.043 120.833 121.223 -0.579 0.000 2.056 367 L HA -0.102 4.519 4.340 0.468 0.000 0.207 367 L C 2.620 179.059 176.870 -0.719 0.000 1.078 367 L CA 1.929 56.301 54.840 -0.780 0.000 0.749 367 L CB -0.868 40.810 42.059 -0.634 0.000 0.901 367 L HN 0.242 nan 8.230 nan 0.000 0.433 368 S N -0.579 115.043 115.700 -0.130 0.000 2.368 368 S HA -0.106 4.645 4.470 0.468 0.000 0.224 368 S C 2.037 176.690 174.600 0.087 0.000 1.029 368 S CA 1.099 59.469 58.200 0.283 0.000 0.988 368 S CB -0.752 62.522 63.200 0.124 0.000 0.838 368 S HN 0.585 nan 8.310 nan 0.000 0.462 369 G N 1.191 109.931 108.800 -0.099 0.000 2.408 369 G HA2 -0.027 4.214 3.960 0.468 0.000 0.217 369 G HA3 -0.027 4.214 3.960 0.468 0.000 0.217 369 G C 1.411 176.263 174.900 -0.080 0.000 1.150 369 G CA 0.888 45.934 45.100 -0.090 0.000 0.776 369 G HN 0.553 nan 8.290 nan 0.000 0.542 370 G N -0.006 108.685 108.800 -0.183 0.000 2.404 370 G HA2 -0.172 4.069 3.960 0.468 0.000 0.215 370 G HA3 -0.172 4.069 3.960 0.468 0.000 0.215 370 G C 1.562 176.440 174.900 -0.036 0.000 1.174 370 G CA 0.785 45.777 45.100 -0.180 0.000 0.780 370 G HN 0.377 nan 8.290 nan 0.000 0.537 371 W N 1.093 122.424 121.300 0.052 0.000 2.425 371 W HA 0.138 5.051 4.660 0.421 0.000 0.277 371 W C 2.565 179.001 176.519 -0.139 0.000 1.231 371 W CA 0.341 57.690 57.345 0.006 0.000 1.248 371 W CB -0.434 29.069 29.460 0.072 0.000 1.117 371 W HN 0.229 nan 8.180 nan 0.000 0.568 372 R N 0.156 120.751 120.500 0.158 0.000 2.189 372 R HA -0.078 4.543 4.340 0.468 0.000 0.218 372 R C 1.275 177.426 176.300 -0.249 0.000 1.074 372 R CA 0.760 56.822 56.100 -0.063 0.000 0.991 372 R CB -0.112 30.194 30.300 0.010 0.000 0.883 372 R HN 0.049 nan 8.270 nan 0.000 0.457 373 E N -0.134 120.008 120.200 -0.096 0.000 2.479 373 E HA -0.009 4.621 4.350 0.468 0.000 0.193 373 E C -0.495 176.202 176.600 0.162 0.000 1.049 373 E CA -0.202 56.219 56.400 0.035 0.000 0.870 373 E CB 0.050 29.774 29.700 0.040 0.000 0.944 373 E HN 0.260 nan 8.360 nan 0.000 0.492 374 Y N -0.331 120.056 120.300 0.145 0.000 3.689 374 Y HA -0.259 4.327 4.550 0.060 0.000 0.221 374 Y C 0.589 176.552 175.900 0.105 0.000 1.247 374 Y CA 0.277 58.456 58.100 0.131 0.000 1.671 374 Y CB -2.410 36.102 38.460 0.086 0.000 1.521 374 Y HN 0.154 nan 8.280 nan 0.000 0.632 375 I N -2.206 118.472 120.570 0.179 0.000 2.863 375 I HA 0.708 5.159 4.170 0.468 0.000 0.311 375 I C 0.420 176.603 176.117 0.110 0.000 1.026 375 I CA -1.652 59.710 61.300 0.103 0.000 1.077 375 I CB 1.608 39.633 38.000 0.041 0.000 1.262 375 I HN -0.053 nan 8.210 nan 0.000 0.461 376 R N 2.443 122.938 120.500 -0.008 0.000 2.438 376 R HA 0.581 5.202 4.340 0.468 0.000 0.287 376 R C -1.136 175.186 176.300 0.036 0.000 1.077 376 R CA -0.600 55.483 56.100 -0.029 0.000 1.034 376 R CB 1.340 31.330 30.300 -0.517 0.000 0.993 376 R HN 0.491 nan 8.270 nan 0.000 0.459 377 V N 2.416 122.444 119.914 0.190 0.000 2.443 377 V HA 0.542 4.943 4.120 0.468 0.000 0.293 377 V C -0.085 176.158 176.094 0.249 0.000 1.021 377 V CA -0.666 61.688 62.300 0.090 0.000 0.848 377 V CB 1.396 33.096 31.823 -0.204 0.000 0.998 377 V HN 0.976 nan 8.190 nan 0.000 0.424 378 A N 3.550 126.504 122.820 0.224 0.000 2.312 378 A HA 1.081 5.682 4.320 0.468 0.000 0.310 378 A C 0.221 177.939 177.584 0.223 0.000 1.139 378 A CA -0.162 52.046 52.037 0.284 0.000 0.886 378 A CB 1.866 21.045 19.000 0.298 0.000 1.350 378 A HN 1.369 nan 8.150 nan 0.000 0.479 379 G N -1.273 107.662 108.800 0.226 0.000 2.576 379 G HA2 0.577 4.818 3.960 0.468 0.000 0.290 379 G HA3 0.577 4.818 3.960 0.468 0.000 0.290 379 G C -1.672 173.325 174.900 0.162 0.000 1.442 379 G CA -0.606 44.604 45.100 0.184 0.000 0.792 379 G HN 0.737 nan 8.290 nan 0.000 0.491 380 E N -0.232 120.020 120.200 0.086 0.000 2.433 380 E HA 0.349 4.980 4.350 0.468 0.000 0.273 380 E C -0.795 175.806 176.600 0.002 0.000 0.950 380 E CA -1.178 55.260 56.400 0.064 0.000 0.796 380 E CB 1.968 31.676 29.700 0.014 0.000 1.330 380 E HN 0.602 nan 8.360 nan 0.000 0.455 381 N N 0.341 119.023 118.700 -0.030 0.000 2.499 381 N HA 0.189 5.210 4.740 0.468 0.000 0.281 381 N C 0.149 175.577 175.510 -0.137 0.000 1.098 381 N CA -0.076 52.916 53.050 -0.096 0.000 0.979 381 N CB 1.749 40.140 38.487 -0.159 0.000 1.121 381 N HN 0.550 nan 8.380 nan 0.000 0.466 382 A N 2.715 125.456 122.820 -0.131 0.000 1.897 382 A HA 0.111 4.711 4.320 0.468 0.000 0.215 382 A C 0.999 178.509 177.584 -0.124 0.000 1.181 382 A CA 0.685 52.656 52.037 -0.111 0.000 0.620 382 A CB -0.167 18.792 19.000 -0.069 0.000 0.821 382 A HN 0.677 nan 8.150 nan 0.000 0.443 383 L N -1.196 119.931 121.223 -0.160 0.000 2.323 383 L HA 0.418 5.038 4.340 0.468 0.000 0.265 383 L C -2.735 173.979 176.870 -0.261 0.000 1.012 383 L CA -2.583 52.149 54.840 -0.179 0.000 0.820 383 L CB 1.687 43.650 42.059 -0.161 0.000 1.334 383 L HN -0.125 nan 8.230 nan 0.000 0.427 384 P HA 0.133 nan 4.420 nan 0.000 0.263 384 P C -1.124 175.902 177.300 -0.457 0.000 1.195 384 P CA 0.042 62.900 63.100 -0.404 0.000 0.762 384 P CB 0.429 31.973 31.700 -0.260 0.000 0.799 385 R N 2.943 123.061 120.500 -0.636 0.000 2.584 385 R HA 0.316 4.937 4.340 0.468 0.000 0.276 385 R C -0.649 175.254 176.300 -0.661 0.000 1.046 385 R CA -0.516 55.271 56.100 -0.522 0.000 0.906 385 R CB 1.379 31.438 30.300 -0.402 0.000 1.215 385 R HN 0.472 nan 8.270 nan 0.000 0.449 386 Y N -0.633 119.593 120.300 -0.124 0.000 2.610 386 Y HA 0.090 4.921 4.550 0.469 0.000 0.254 386 Y C 0.476 176.354 175.900 -0.037 0.000 1.110 386 Y CA -0.706 57.383 58.100 -0.018 0.000 1.238 386 Y CB 0.794 39.311 38.460 0.095 0.000 1.322 386 Y HN 0.461 nan 8.280 nan 0.000 0.547 387 D N 0.153 120.521 120.400 -0.053 0.000 2.283 387 D HA 0.285 5.205 4.640 0.468 0.000 0.248 387 D C 1.231 177.519 176.300 -0.021 0.000 1.072 387 D CA 0.344 54.344 54.000 -0.001 0.000 0.929 387 D CB 2.149 42.937 40.800 -0.020 0.000 1.182 387 D HN 0.099 nan 8.370 nan 0.000 0.433 388 A N 2.216 125.098 122.820 0.103 0.000 1.873 388 A HA -0.213 4.388 4.320 0.468 0.000 0.218 388 A C 2.175 179.807 177.584 0.079 0.000 1.193 388 A CA 2.358 54.486 52.037 0.153 0.000 0.629 388 A CB -1.271 17.794 19.000 0.108 0.000 0.826 388 A HN 0.732 nan 8.150 nan 0.000 0.447 389 T N 0.381 114.947 114.554 0.021 0.000 2.685 389 T HA -0.151 4.480 4.350 0.468 0.000 0.268 389 T C 2.138 176.818 174.700 -0.033 0.000 1.034 389 T CA 1.924 64.025 62.100 0.001 0.000 1.149 389 T CB -0.514 68.345 68.868 -0.015 0.000 0.860 389 T HN 0.658 nan 8.240 nan 0.000 0.449 390 A N 0.294 123.039 122.820 -0.126 0.000 1.898 390 A HA -0.051 4.550 4.320 0.468 0.000 0.216 390 A C 2.048 179.509 177.584 -0.205 0.000 1.181 390 A CA 1.291 53.197 52.037 -0.218 0.000 0.620 390 A CB -0.897 17.877 19.000 -0.377 0.000 0.819 390 A HN 0.535 nan 8.150 nan 0.000 0.442 391 Y N 0.731 120.973 120.300 -0.097 0.000 2.242 391 Y HA -0.134 4.696 4.550 0.467 0.000 0.291 391 Y C 2.414 178.350 175.900 0.060 0.000 1.137 391 Y CA 1.183 59.197 58.100 -0.144 0.000 1.181 391 Y CB -0.531 37.846 38.460 -0.139 0.000 0.989 391 Y HN 0.303 nan 8.280 nan 0.000 0.527 392 N N 0.060 118.879 118.700 0.198 0.000 2.166 392 N HA -0.193 4.827 4.740 0.468 0.000 0.186 392 N C 1.877 177.468 175.510 0.136 0.000 1.019 392 N CA 1.375 54.516 53.050 0.151 0.000 0.856 392 N CB -0.460 38.087 38.487 0.100 0.000 0.993 392 N HN 0.359 nan 8.380 nan 0.000 0.426 393 Q N 0.965 120.826 119.800 0.103 0.000 2.119 393 Q HA 0.074 4.695 4.340 0.468 0.000 0.201 393 Q C 1.949 178.041 176.000 0.154 0.000 0.972 393 Q CA 1.049 56.916 55.803 0.107 0.000 0.847 393 Q CB -0.268 28.500 28.738 0.050 0.000 0.903 393 Q HN 0.404 nan 8.270 nan 0.000 0.433 394 I N -0.208 120.460 120.570 0.164 0.000 2.142 394 I HA -0.274 4.177 4.170 0.468 0.000 0.240 394 I C 2.097 178.380 176.117 0.277 0.000 1.078 394 I CA 1.191 62.632 61.300 0.236 0.000 1.343 394 I CB -0.346 37.828 38.000 0.290 0.000 1.046 394 I HN 0.226 nan 8.210 nan 0.000 0.405 395 I N 0.294 121.038 120.570 0.290 0.000 2.264 395 I HA -0.303 4.148 4.170 0.468 0.000 0.248 395 I C 2.551 178.741 176.117 0.122 0.000 1.111 395 I CA 1.113 62.521 61.300 0.181 0.000 1.382 395 I CB -0.362 37.719 38.000 0.136 0.000 1.060 395 I HN 0.273 nan 8.210 nan 0.000 0.418 396 L N 1.233 122.540 121.223 0.141 0.000 2.012 396 L HA -0.214 4.407 4.340 0.468 0.000 0.210 396 L C 2.111 179.071 176.870 0.151 0.000 1.073 396 L CA 1.993 56.908 54.840 0.124 0.000 0.748 396 L CB -0.943 41.223 42.059 0.179 0.000 0.891 396 L HN 0.210 nan 8.230 nan 0.000 0.431 397 N N -0.039 118.828 118.700 0.279 0.000 2.309 397 N HA -0.064 4.957 4.740 0.468 0.000 0.182 397 N C 1.775 177.462 175.510 0.295 0.000 1.018 397 N CA 1.243 54.534 53.050 0.401 0.000 0.876 397 N CB -0.235 38.496 38.487 0.408 0.000 0.972 397 N HN 0.554 nan 8.380 nan 0.000 0.434 398 A N 0.719 123.665 122.820 0.210 0.000 1.930 398 A HA 0.005 4.606 4.320 0.468 0.000 0.217 398 A C 1.085 178.724 177.584 0.091 0.000 1.175 398 A CA 1.034 53.177 52.037 0.177 0.000 0.627 398 A CB 0.096 19.166 19.000 0.116 0.000 0.815 398 A HN 0.152 nan 8.150 nan 0.000 0.443 399 R N -1.170 119.327 120.500 -0.005 0.000 2.629 399 R HA 0.226 4.847 4.340 0.468 0.000 0.275 399 R C -2.482 173.681 176.300 -0.229 0.000 1.719 399 R CA -1.512 54.515 56.100 -0.122 0.000 1.472 399 R CB 1.086 31.324 30.300 -0.103 0.000 1.237 399 R HN 0.143 nan 8.270 nan 0.000 0.589 400 P HA -0.189 nan 4.420 nan 0.000 0.217 400 P C 0.316 177.292 177.300 -0.540 0.000 1.148 400 P CA 1.393 63.972 63.100 -0.869 0.000 0.828 400 P CB 0.326 30.962 31.700 -1.774 0.000 0.783 401 Q N -1.011 118.560 119.800 -0.381 0.000 2.186 401 Q HA 0.363 4.984 4.340 0.468 0.000 0.241 401 Q C 0.790 176.693 176.000 -0.162 0.000 0.849 401 Q CA -0.060 55.604 55.803 -0.231 0.000 1.053 401 Q CB 0.481 29.087 28.738 -0.220 0.000 1.146 401 Q HN 0.108 nan 8.270 nan 0.000 0.475 402 G N 0.581 109.290 108.800 -0.153 0.000 2.752 402 G HA2 -0.275 3.966 3.960 0.468 0.000 0.234 402 G HA3 -0.275 3.966 3.960 0.468 0.000 0.234 402 G C -0.130 174.707 174.900 -0.105 0.000 1.367 402 G CA -0.571 44.466 45.100 -0.105 0.000 0.879 402 G HN 0.157 nan 8.290 nan 0.000 0.563 403 V N 1.122 120.988 119.914 -0.080 0.000 2.881 403 V HA 0.405 4.806 4.120 0.468 0.000 0.303 403 V C 0.700 176.752 176.094 -0.070 0.000 1.070 403 V CA 0.119 62.376 62.300 -0.072 0.000 1.074 403 V CB 1.607 33.395 31.823 -0.057 0.000 1.012 403 V HN 0.912 nan 8.190 nan 0.000 0.482 404 N N 3.040 121.699 118.700 -0.068 0.000 2.444 404 N HA 0.233 5.253 4.740 0.468 0.000 0.262 404 N C 0.489 175.970 175.510 -0.048 0.000 0.974 404 N CA -0.406 52.606 53.050 -0.063 0.000 0.933 404 N CB 0.944 39.388 38.487 -0.072 0.000 1.137 404 N HN 0.508 nan 8.380 nan 0.000 0.498 405 N N 2.588 121.263 118.700 -0.042 0.000 2.512 405 N HA -0.046 4.975 4.740 0.468 0.000 0.183 405 N C -0.627 174.864 175.510 -0.032 0.000 1.073 405 N CA 0.714 53.743 53.050 -0.035 0.000 0.911 405 N CB -0.056 38.412 38.487 -0.030 0.000 0.964 405 N HN 0.594 nan 8.380 nan 0.000 0.447 406 N N -0.105 118.574 118.700 -0.035 0.000 2.679 406 N HA 0.467 5.488 4.740 0.468 0.000 0.302 406 N C -0.319 175.170 175.510 -0.035 0.000 1.941 406 N CA -0.248 52.783 53.050 -0.032 0.000 0.875 406 N CB 1.497 39.967 38.487 -0.029 0.000 1.278 406 N HN 0.086 nan 8.380 nan 0.000 0.490 407 G N 0.979 109.758 108.800 -0.036 0.000 2.347 407 G HA2 -0.041 4.200 3.960 0.468 0.000 0.477 407 G HA3 -0.041 4.200 3.960 0.468 0.000 0.477 407 G C -3.270 171.606 174.900 -0.041 0.000 1.349 407 G CA -1.177 43.901 45.100 -0.037 0.000 1.000 407 G HN -0.019 nan 8.290 nan 0.000 0.605 408 P HA 0.262 nan 4.420 nan 0.000 0.269 408 P C -2.430 174.827 177.300 -0.071 0.000 1.215 408 P CA -0.727 62.351 63.100 -0.038 0.000 0.780 408 P CB 0.095 31.782 31.700 -0.022 0.000 0.898 409 P HA -0.055 nan 4.420 nan 0.000 0.266 409 P C 0.897 178.081 177.300 -0.193 0.000 1.193 409 P CA 0.148 63.168 63.100 -0.133 0.000 0.770 409 P CB 0.498 32.117 31.700 -0.136 0.000 0.836 410 K N 1.580 121.851 120.400 -0.215 0.000 2.044 410 K HA -0.053 4.548 4.320 0.468 0.000 0.210 410 K C 0.915 177.257 176.600 -0.430 0.000 1.049 410 K CA 1.435 57.561 56.287 -0.268 0.000 0.927 410 K CB -0.417 31.939 32.500 -0.240 0.000 0.713 410 K HN 0.525 nan 8.250 nan 0.000 0.443 411 L N -0.061 120.847 121.223 -0.526 0.000 2.408 411 L HA 0.320 4.941 4.340 0.468 0.000 0.268 411 L C -0.570 175.887 176.870 -0.688 0.000 0.986 411 L CA -0.584 53.726 54.840 -0.883 0.000 0.820 411 L CB 2.339 43.779 42.059 -1.031 0.000 1.303 411 L HN -0.116 nan 8.230 nan 0.000 0.411 412 S N 2.956 118.228 115.700 -0.713 0.000 2.535 412 S HA 0.615 5.366 4.470 0.468 0.000 0.272 412 S C -0.854 173.838 174.600 0.153 0.000 1.149 412 S CA -0.688 57.390 58.200 -0.205 0.000 0.888 412 S CB 1.537 64.681 63.200 -0.093 0.000 1.110 412 S HN 0.521 nan 8.310 nan 0.000 0.463 413 M N 3.874 123.692 119.600 0.363 0.000 2.242 413 M HA 0.308 5.069 4.480 0.468 0.000 0.344 413 M C 0.625 177.200 176.300 0.458 0.000 1.140 413 M CA -0.222 55.393 55.300 0.525 0.000 1.160 413 M CB 0.408 33.264 32.600 0.427 0.000 1.491 413 M HN 0.860 nan 8.290 nan 0.000 0.459 414 F N 1.222 121.375 119.950 0.339 0.000 2.234 414 F HA 0.120 4.942 4.527 0.492 0.000 0.299 414 F C 0.968 177.038 175.800 0.450 0.000 1.087 414 F CA 1.309 59.507 58.000 0.330 0.000 1.340 414 F CB 0.204 39.324 39.000 0.200 0.000 1.031 414 F HN 0.556 nan 8.300 nan 0.000 0.500 415 G N -1.006 108.031 108.800 0.395 0.000 2.489 415 G HA2 0.473 4.714 3.960 0.468 0.000 0.291 415 G HA3 0.473 4.714 3.960 0.468 0.000 0.291 415 G C -2.274 172.831 174.900 0.342 0.000 1.487 415 G CA -0.524 44.779 45.100 0.340 0.000 0.795 415 G HN -0.022 nan 8.290 nan 0.000 0.513 416 V N 0.306 120.425 119.914 0.341 0.000 2.588 416 V HA 0.698 5.099 4.120 0.468 0.000 0.304 416 V C -0.229 176.117 176.094 0.421 0.000 1.042 416 V CA -0.568 61.937 62.300 0.341 0.000 0.877 416 V CB 2.099 34.117 31.823 0.324 0.000 0.996 416 V HN 0.839 nan 8.190 nan 0.000 0.425 417 T N 4.742 119.516 114.554 0.367 0.000 2.772 417 T HA 0.406 5.036 4.350 0.468 0.000 0.288 417 T C -0.908 173.998 174.700 0.344 0.000 0.994 417 T CA -0.148 62.175 62.100 0.372 0.000 0.951 417 T CB 0.512 69.529 68.868 0.249 0.000 0.933 417 T HN 0.523 nan 8.240 nan 0.000 0.447 418 Y N 4.395 124.866 120.300 0.285 0.000 2.327 418 Y HA 0.578 5.408 4.550 0.467 0.000 0.336 418 Y C -0.572 175.416 175.900 0.147 0.000 1.035 418 Y CA -1.283 56.960 58.100 0.239 0.000 1.165 418 Y CB 0.613 39.313 38.460 0.399 0.000 1.181 418 Y HN 0.561 nan 8.280 nan 0.000 0.494 419 L N 7.937 128.831 121.223 -0.548 0.000 2.272 419 L HA 0.640 5.261 4.340 0.468 0.000 0.289 419 L C -0.941 175.371 176.870 -0.929 0.000 1.032 419 L CA -0.239 54.328 54.840 -0.455 0.000 0.810 419 L CB 0.759 42.645 42.059 -0.287 0.000 1.205 419 L HN 0.846 nan 8.230 nan 0.000 0.422 420 R N 3.815 124.049 120.500 -0.444 0.000 2.710 420 R HA 0.505 5.126 4.340 0.468 0.000 0.270 420 R C -1.775 174.600 176.300 0.125 0.000 1.021 420 R CA -1.022 55.039 56.100 -0.066 0.000 0.889 420 R CB 1.252 31.528 30.300 -0.039 0.000 1.243 420 R HN 0.670 nan 8.270 nan 0.000 0.464 421 L N 2.882 124.183 121.223 0.130 0.000 2.418 421 L HA 0.387 5.008 4.340 0.468 0.000 0.274 421 L C -1.017 175.898 176.870 0.076 0.000 1.135 421 L CA 1.019 55.920 54.840 0.102 0.000 0.870 421 L CB 0.636 42.742 42.059 0.078 0.000 1.154 421 L HN 0.761 nan 8.230 nan 0.000 0.462 422 S N 1.907 117.646 115.700 0.064 0.000 2.656 422 S HA 0.466 5.217 4.470 0.468 0.000 0.273 422 S C 0.224 174.812 174.600 -0.020 0.000 1.168 422 S CA -0.679 57.546 58.200 0.041 0.000 0.817 422 S CB 0.920 64.174 63.200 0.090 0.000 1.146 422 S HN 0.577 nan 8.310 nan 0.000 0.475 423 D N 0.827 121.205 120.400 -0.036 0.000 2.178 423 D HA -0.079 4.842 4.640 0.468 0.000 0.202 423 D C 0.770 177.005 176.300 -0.108 0.000 0.974 423 D CA 1.303 55.257 54.000 -0.077 0.000 0.841 423 D CB -0.297 40.468 40.800 -0.059 0.000 0.953 423 D HN 0.542 nan 8.370 nan 0.000 0.478 424 D N 0.659 120.996 120.400 -0.105 0.000 2.117 424 D HA -0.128 4.792 4.640 0.468 0.000 0.197 424 D C 2.137 178.243 176.300 -0.324 0.000 0.987 424 D CA 0.313 54.172 54.000 -0.235 0.000 0.829 424 D CB -0.336 40.307 40.800 -0.262 0.000 0.961 424 D HN 0.150 nan 8.370 nan 0.000 0.460 425 L N 0.095 121.244 121.223 -0.124 0.000 2.093 425 L HA -0.091 4.530 4.340 0.468 0.000 0.208 425 L C 1.636 178.466 176.870 -0.066 0.000 1.085 425 L CA 1.365 56.218 54.840 0.022 0.000 0.755 425 L CB -0.336 41.816 42.059 0.155 0.000 0.904 425 L HN -0.054 nan 8.230 nan 0.000 0.435 426 L N -0.406 120.674 121.223 -0.239 0.000 2.552 426 L HA 0.077 4.697 4.340 0.468 0.000 0.227 426 L C 1.152 177.884 176.870 -0.230 0.000 1.146 426 L CA 0.543 55.097 54.840 -0.476 0.000 0.858 426 L CB -1.007 40.761 42.059 -0.487 0.000 0.969 426 L HN 0.338 nan 8.230 nan 0.000 0.451 427 Q N 0.030 119.760 119.800 -0.116 0.000 2.361 427 Q HA -0.080 4.541 4.340 0.468 0.000 0.276 427 Q C 1.304 177.327 176.000 0.039 0.000 1.022 427 Q CA 0.145 55.913 55.803 -0.058 0.000 0.898 427 Q CB 0.839 29.525 28.738 -0.087 0.000 1.246 427 Q HN 0.109 nan 8.270 nan 0.000 0.410 428 K N 1.185 121.611 120.400 0.043 0.000 2.013 428 K HA -0.340 4.261 4.320 0.468 0.000 0.225 428 K C 2.001 178.665 176.600 0.107 0.000 1.056 428 K CA 2.545 58.884 56.287 0.087 0.000 0.971 428 K CB -0.226 32.302 32.500 0.047 0.000 0.731 428 K HN 0.763 nan 8.250 nan 0.000 0.450 429 S N 0.298 116.038 115.700 0.066 0.000 2.383 429 S HA -0.097 4.654 4.470 0.468 0.000 0.227 429 S C 1.773 176.435 174.600 0.104 0.000 1.026 429 S CA 1.146 59.387 58.200 0.069 0.000 0.981 429 S CB -0.487 62.738 63.200 0.043 0.000 0.818 429 S HN 0.308 nan 8.310 nan 0.000 0.472 430 N N 1.205 119.961 118.700 0.093 0.000 2.058 430 N HA -0.004 5.017 4.740 0.468 0.000 0.191 430 N C 1.351 177.030 175.510 0.281 0.000 1.037 430 N CA 1.266 54.402 53.050 0.143 0.000 0.848 430 N CB -0.774 37.684 38.487 -0.049 0.000 1.021 430 N HN 0.430 nan 8.380 nan 0.000 0.422 431 F N 2.547 122.537 119.950 0.067 0.000 2.171 431 F HA -0.056 4.751 4.527 0.468 0.000 0.300 431 F C 2.202 178.075 175.800 0.122 0.000 1.090 431 F CA 0.900 58.963 58.000 0.105 0.000 1.293 431 F CB -0.622 38.401 39.000 0.039 0.000 1.013 431 F HN 0.098 nan 8.300 nan 0.000 0.486 432 N N 1.138 119.901 118.700 0.104 0.000 2.069 432 N HA -0.220 4.801 4.740 0.468 0.000 0.191 432 N C 2.002 177.474 175.510 -0.063 0.000 1.031 432 N CA 2.070 55.108 53.050 -0.020 0.000 0.852 432 N CB -0.288 38.216 38.487 0.029 0.000 1.018 432 N HN 0.387 nan 8.380 nan 0.000 0.423 433 I N -0.089 120.498 120.570 0.028 0.000 2.252 433 I HA -0.223 4.228 4.170 0.468 0.000 0.245 433 I C 2.213 178.227 176.117 -0.171 0.000 1.102 433 I CA 0.656 61.964 61.300 0.013 0.000 1.385 433 I CB -0.487 37.627 38.000 0.191 0.000 1.064 433 I HN 0.037 nan 8.210 nan 0.000 0.414 434 F N 2.397 122.184 119.950 -0.272 0.000 2.126 434 F HA -0.249 4.559 4.527 0.468 0.000 0.299 434 F C 2.408 177.915 175.800 -0.488 0.000 1.096 434 F CA 1.770 59.472 58.000 -0.496 0.000 1.255 434 F CB -0.272 38.592 39.000 -0.226 0.000 0.997 434 F HN -0.138 nan 8.300 nan 0.000 0.479 435 K N 0.189 120.275 120.400 -0.523 0.000 2.097 435 K HA -0.187 4.414 4.320 0.468 0.000 0.206 435 K C 2.040 178.331 176.600 -0.515 0.000 1.049 435 K CA 1.761 57.698 56.287 -0.583 0.000 0.933 435 K CB -0.185 32.026 32.500 -0.482 0.000 0.717 435 K HN 0.286 nan 8.250 nan 0.000 0.442 436 K N 0.045 120.211 120.400 -0.389 0.000 2.147 436 K HA -0.147 4.453 4.320 0.468 0.000 0.205 436 K C 1.947 178.318 176.600 -0.382 0.000 1.049 436 K CA 1.213 57.315 56.287 -0.308 0.000 0.936 436 K CB -0.200 32.188 32.500 -0.186 0.000 0.722 436 K HN 0.092 nan 8.250 nan 0.000 0.446 437 F N 1.593 121.120 119.950 -0.705 0.000 2.102 437 F HA -0.205 4.603 4.527 0.467 0.000 0.298 437 F C 1.791 177.143 175.800 -0.747 0.000 1.105 437 F CA 1.133 58.671 58.000 -0.769 0.000 1.239 437 F CB -0.444 37.759 39.000 -1.328 0.000 0.991 437 F HN -0.292 nan 8.300 nan 0.000 0.474 438 V N 0.719 119.918 119.914 -1.191 0.000 2.295 438 V HA -0.278 4.122 4.120 0.468 0.000 0.246 438 V C 2.447 177.877 176.094 -1.106 0.000 1.049 438 V CA 1.802 63.319 62.300 -1.306 0.000 1.024 438 V CB -1.008 30.171 31.823 -1.074 0.000 0.648 438 V HN 0.474 nan 8.190 nan 0.000 0.447 439 L N 0.179 120.979 121.223 -0.706 0.000 2.012 439 L HA -0.161 4.459 4.340 0.468 0.000 0.210 439 L C 2.450 179.085 176.870 -0.392 0.000 1.073 439 L CA 2.017 56.592 54.840 -0.442 0.000 0.748 439 L CB -0.718 41.166 42.059 -0.291 0.000 0.891 439 L HN 0.144 nan 8.230 nan 0.000 0.431 440 K N -0.968 119.188 120.400 -0.406 0.000 2.097 440 K HA -0.068 4.533 4.320 0.468 0.000 0.205 440 K C 2.061 178.445 176.600 -0.359 0.000 1.050 440 K CA 1.265 57.370 56.287 -0.303 0.000 0.938 440 K CB -0.532 31.838 32.500 -0.216 0.000 0.718 440 K HN 0.335 nan 8.250 nan 0.000 0.442 441 M N 0.158 119.405 119.600 -0.590 0.000 2.159 441 M HA -0.126 4.635 4.480 0.468 0.000 0.263 441 M C 1.436 177.449 176.300 -0.479 0.000 1.063 441 M CA 1.523 56.478 55.300 -0.575 0.000 1.110 441 M CB -0.983 31.087 32.600 -0.884 0.000 1.374 441 M HN 0.289 nan 8.290 nan 0.000 0.411 442 H N -0.047 118.602 119.070 -0.703 0.000 2.547 442 H HA 0.268 5.105 4.556 0.467 0.000 0.274 442 H C 0.792 175.912 175.328 -0.347 0.000 1.024 442 H CA -0.009 55.541 56.048 -0.829 0.000 1.155 442 H CB 0.036 29.320 29.762 -0.797 0.000 1.344 442 H HN 0.478 nan 8.280 nan 0.000 0.598 443 A N 1.604 124.329 122.820 -0.159 0.000 2.745 443 A HA -0.287 4.313 4.320 0.468 0.000 0.296 443 A C 0.570 178.117 177.584 -0.062 0.000 1.500 443 A CA 0.832 52.816 52.037 -0.089 0.000 0.766 443 A CB -1.839 17.137 19.000 -0.041 0.000 1.030 443 A HN 0.765 nan 8.150 nan 0.000 0.489 444 D N -2.602 117.746 120.400 -0.087 0.000 3.046 444 D HA -0.174 4.747 4.640 0.468 0.000 0.210 444 D C 0.329 176.611 176.300 -0.030 0.000 1.124 444 D CA 2.017 55.976 54.000 -0.068 0.000 0.986 444 D CB -0.632 40.134 40.800 -0.058 0.000 1.118 444 D HN 0.895 nan 8.370 nan 0.000 0.416 445 Q N 0.633 120.438 119.800 0.009 0.000 2.212 445 Q HA 0.378 4.999 4.340 0.468 0.000 0.238 445 Q C 0.261 176.305 176.000 0.074 0.000 0.955 445 Q CA -0.276 55.551 55.803 0.040 0.000 0.906 445 Q CB 0.934 29.717 28.738 0.075 0.000 1.215 445 Q HN 0.074 nan 8.270 nan 0.000 0.478 446 D N 0.154 120.590 120.400 0.060 0.000 2.354 446 D HA 0.056 4.977 4.640 0.468 0.000 0.247 446 D C -0.279 176.104 176.300 0.139 0.000 1.138 446 D CA -0.311 53.750 54.000 0.101 0.000 0.958 446 D CB 0.195 41.036 40.800 0.069 0.000 1.144 446 D HN 0.333 nan 8.370 nan 0.000 0.458 447 Y N 0.491 120.843 120.300 0.087 0.000 2.987 447 Y HA -0.060 4.771 4.550 0.469 0.000 0.339 447 Y C -0.242 175.638 175.900 -0.033 0.000 1.272 447 Y CA -0.268 57.863 58.100 0.052 0.000 1.562 447 Y CB 0.274 38.774 38.460 0.066 0.000 1.253 447 Y HN 0.275 nan 8.280 nan 0.000 0.604 448 C N 7.652 126.361 119.300 -0.986 0.000 2.322 448 C HA 0.737 5.477 4.460 0.468 0.000 0.324 448 C C 1.118 175.522 174.990 -0.977 0.000 1.249 448 C CA -0.123 58.373 59.018 -0.870 0.000 1.453 448 C CB -0.472 26.773 27.740 -0.826 0.000 2.145 448 C HN 1.103 nan 8.230 nan 0.000 0.466 449 A N 4.545 126.966 122.820 -0.665 0.000 1.929 449 A HA 0.032 4.632 4.320 0.468 0.000 0.216 449 A C 1.090 178.579 177.584 -0.159 0.000 1.176 449 A CA 1.102 52.961 52.037 -0.296 0.000 0.628 449 A CB -0.431 18.559 19.000 -0.016 0.000 0.816 449 A HN 0.882 nan 8.150 nan 0.000 0.444 450 N N 0.222 118.800 118.700 -0.203 0.000 2.415 450 N HA 0.281 5.302 4.740 0.468 0.000 0.246 450 N C -2.181 173.082 175.510 -0.411 0.000 1.078 450 N CA -2.093 50.827 53.050 -0.217 0.000 0.942 450 N CB 1.067 39.447 38.487 -0.178 0.000 1.140 450 N HN -0.092 nan 8.380 nan 0.000 0.501 451 P HA -0.221 nan 4.420 nan 0.000 0.217 451 P C 1.092 177.875 177.300 -0.863 0.000 1.148 451 P CA 1.109 63.522 63.100 -1.144 0.000 0.828 451 P CB 0.179 31.568 31.700 -0.518 0.000 0.783 452 Q N 0.593 120.136 119.800 -0.428 0.000 2.152 452 Q HA -0.241 4.379 4.340 0.468 0.000 0.206 452 Q C 1.782 177.618 176.000 -0.273 0.000 0.985 452 Q CA 1.847 57.490 55.803 -0.268 0.000 0.863 452 Q CB -0.345 28.292 28.738 -0.168 0.000 0.904 452 Q HN 0.187 nan 8.270 nan 0.000 0.422 453 K N -0.004 120.204 120.400 -0.321 0.000 2.147 453 K HA -0.158 4.442 4.320 0.468 0.000 0.205 453 K C 0.674 177.160 176.600 -0.189 0.000 1.049 453 K CA 1.385 57.532 56.287 -0.233 0.000 0.936 453 K CB -0.060 32.301 32.500 -0.231 0.000 0.722 453 K HN 0.512 nan 8.250 nan 0.000 0.446 454 Y N -0.432 119.694 120.300 -0.291 0.000 2.839 454 Y HA 0.336 5.165 4.550 0.465 0.000 0.361 454 Y C -0.230 175.618 175.900 -0.085 0.000 1.008 454 Y CA -1.009 56.935 58.100 -0.261 0.000 1.534 454 Y CB -1.064 37.113 38.460 -0.471 0.000 1.395 454 Y HN 0.071 nan 8.280 nan 0.000 0.534 455 N N 1.030 119.719 118.700 -0.018 0.000 2.696 455 N HA -0.291 4.730 4.740 0.468 0.000 0.249 455 N C -1.170 174.466 175.510 0.211 0.000 1.090 455 N CA 0.496 53.591 53.050 0.075 0.000 0.716 455 N CB -0.813 37.745 38.487 0.119 0.000 1.020 455 N HN 0.629 nan 8.380 nan 0.000 0.548 456 H N 0.094 119.063 119.070 -0.168 0.000 2.700 456 H HA 0.492 5.336 4.556 0.479 0.000 0.269 456 H C -0.050 175.238 175.328 -0.067 0.000 1.222 456 H CA 0.122 56.127 56.048 -0.070 0.000 1.254 456 H CB 0.896 30.541 29.762 -0.195 0.000 1.413 456 H HN 0.351 nan 8.280 nan 0.000 0.507 457 A N 3.828 126.695 122.820 0.078 0.000 2.491 457 A HA 0.305 4.906 4.320 0.468 0.000 0.261 457 A C 0.287 177.902 177.584 0.053 0.000 1.101 457 A CA -0.348 51.708 52.037 0.032 0.000 0.772 457 A CB -0.859 18.152 19.000 0.020 0.000 1.043 457 A HN 0.717 nan 8.150 nan 0.000 0.501 458 I N 2.231 122.819 120.570 0.030 0.000 2.328 458 I HA 0.710 5.160 4.170 0.468 0.000 0.287 458 I C 0.085 176.216 176.117 0.024 0.000 1.012 458 I CA 0.070 61.399 61.300 0.047 0.000 1.195 458 I CB 1.415 39.443 38.000 0.048 0.000 1.350 458 I HN 0.553 nan 8.210 nan 0.000 0.464 459 T N 3.270 117.838 114.554 0.023 0.000 2.841 459 T HA 0.696 5.327 4.350 0.468 0.000 0.296 459 T C -3.006 171.701 174.700 0.011 0.000 1.166 459 T CA -2.119 59.986 62.100 0.008 0.000 1.007 459 T CB 1.374 70.235 68.868 -0.012 0.000 1.253 459 T HN 0.340 nan 8.240 nan 0.000 0.511 460 P HA 0.246 nan 4.420 nan 0.000 0.266 460 P C -0.580 176.726 177.300 0.010 0.000 1.195 460 P CA -0.585 62.525 63.100 0.017 0.000 0.768 460 P CB 0.201 31.908 31.700 0.011 0.000 0.838 461 L N 4.152 125.400 121.223 0.041 0.000 2.410 461 L HA 0.136 4.757 4.340 0.468 0.000 0.273 461 L C 0.253 177.149 176.870 0.044 0.000 1.144 461 L CA 0.529 55.401 54.840 0.055 0.000 0.863 461 L CB -0.298 41.831 42.059 0.118 0.000 1.140 461 L HN 0.159 nan 8.230 nan 0.000 0.463 462 K N 6.883 127.274 120.400 -0.014 0.000 2.118 462 K HA 0.459 5.060 4.320 0.468 0.000 0.264 462 K C -2.342 174.347 176.600 0.148 0.000 1.000 462 K CA -1.777 54.500 56.287 -0.016 0.000 0.929 462 K CB 0.633 33.006 32.500 -0.212 0.000 1.021 462 K HN 0.480 nan 8.250 nan 0.000 0.463 463 P HA 0.019 nan 4.420 nan 0.000 0.270 463 P C -0.438 177.004 177.300 0.238 0.000 1.223 463 P CA -0.141 63.054 63.100 0.158 0.000 0.785 463 P CB 0.407 32.163 31.700 0.093 0.000 0.923 464 S N 0.064 115.847 115.700 0.139 0.000 2.563 464 S HA 0.259 5.010 4.470 0.468 0.000 0.284 464 S C 0.773 175.353 174.600 -0.032 0.000 1.331 464 S CA -0.232 57.956 58.200 -0.020 0.000 1.047 464 S CB 0.026 63.201 63.200 -0.043 0.000 0.859 464 S HN 0.676 nan 8.310 nan 0.000 0.514 465 A N 3.502 126.231 122.820 -0.152 0.000 2.280 465 A HA 0.555 5.156 4.320 0.468 0.000 0.268 465 A C -2.305 175.227 177.584 -0.086 0.000 1.111 465 A CA -1.486 50.513 52.037 -0.063 0.000 0.814 465 A CB -0.782 18.175 19.000 -0.073 0.000 1.093 465 A HN 0.548 nan 8.150 nan 0.000 0.498 466 P HA 0.022 nan 4.420 nan 0.000 0.267 466 P C -0.350 176.914 177.300 -0.059 0.000 1.201 466 P CA -0.053 63.024 63.100 -0.038 0.000 0.775 466 P CB 0.346 32.035 31.700 -0.019 0.000 0.854 467 K N 2.361 122.736 120.400 -0.041 0.000 2.489 467 K HA 0.092 4.693 4.320 0.468 0.000 0.278 467 K C 0.119 176.699 176.600 -0.032 0.000 1.000 467 K CA 0.488 56.752 56.287 -0.038 0.000 1.012 467 K CB -0.045 32.448 32.500 -0.011 0.000 0.903 467 K HN 0.426 nan 8.250 nan 0.000 0.485 468 I N 6.936 127.484 120.570 -0.036 0.000 2.307 468 I HA 0.143 4.594 4.170 0.468 0.000 0.289 468 I C -1.698 174.415 176.117 -0.007 0.000 1.021 468 I CA -2.161 59.126 61.300 -0.023 0.000 1.224 468 I CB 1.433 39.415 38.000 -0.030 0.000 1.376 468 I HN 0.339 nan 8.210 nan 0.000 0.470 469 P HA -0.039 nan 4.420 nan 0.000 0.266 469 P C 0.909 178.215 177.300 0.010 0.000 1.193 469 P CA -0.143 62.963 63.100 0.009 0.000 0.770 469 P CB 1.361 33.068 31.700 0.012 0.000 0.836 470 I N 2.683 123.262 120.570 0.015 0.000 2.185 470 I HA -0.331 4.120 4.170 0.468 0.000 0.246 470 I C 1.805 177.930 176.117 0.013 0.000 1.088 470 I CA 1.971 63.279 61.300 0.014 0.000 1.347 470 I CB -0.680 37.332 38.000 0.020 0.000 1.041 470 I HN 0.338 nan 8.210 nan 0.000 0.415 471 E N -0.225 119.985 120.200 0.017 0.000 2.118 471 E HA -0.175 4.456 4.350 0.468 0.000 0.195 471 E C 2.193 178.799 176.600 0.010 0.000 0.992 471 E CA 1.620 58.030 56.400 0.016 0.000 0.804 471 E CB -0.856 28.857 29.700 0.021 0.000 0.741 471 E HN 0.412 nan 8.360 nan 0.000 0.458 472 V N 0.947 120.867 119.914 0.009 0.000 2.427 472 V HA -0.193 4.208 4.120 0.468 0.000 0.248 472 V C 2.189 178.285 176.094 0.003 0.000 1.051 472 V CA 1.331 63.635 62.300 0.007 0.000 1.048 472 V CB -0.457 31.370 31.823 0.006 0.000 0.666 472 V HN 0.242 nan 8.190 nan 0.000 0.456 473 L N -0.671 120.553 121.223 0.001 0.000 2.046 473 L HA -0.146 4.475 4.340 0.468 0.000 0.208 473 L C 2.283 179.148 176.870 -0.008 0.000 1.077 473 L CA 1.444 56.283 54.840 -0.002 0.000 0.747 473 L CB -0.420 41.639 42.059 -0.000 0.000 0.896 473 L HN 0.301 nan 8.230 nan 0.000 0.432 474 L N -0.672 120.547 121.223 -0.007 0.000 2.376 474 L HA -0.134 4.486 4.340 0.468 0.000 0.219 474 L C 2.139 178.996 176.870 -0.023 0.000 1.133 474 L CA 0.686 55.516 54.840 -0.017 0.000 0.816 474 L CB -0.467 41.586 42.059 -0.010 0.000 0.933 474 L HN 0.323 nan 8.230 nan 0.000 0.449 475 E N 0.665 120.858 120.200 -0.012 0.000 2.333 475 E HA -0.149 4.482 4.350 0.468 0.000 0.198 475 E C 1.973 178.563 176.600 -0.018 0.000 1.007 475 E CA 0.835 57.228 56.400 -0.011 0.000 0.845 475 E CB 0.013 29.712 29.700 -0.000 0.000 0.766 475 E HN 0.467 nan 8.360 nan 0.000 0.507 476 A N 0.835 123.642 122.820 -0.021 0.000 2.238 476 A HA -0.047 4.554 4.320 0.468 0.000 0.208 476 A C 2.067 179.623 177.584 -0.047 0.000 1.177 476 A CA 0.994 53.015 52.037 -0.026 0.000 0.804 476 A CB -0.533 18.456 19.000 -0.018 0.000 0.823 476 A HN 0.296 nan 8.150 nan 0.000 0.482 477 T N -2.187 112.331 114.554 -0.061 0.000 3.088 477 T HA 0.053 4.684 4.350 0.468 0.000 0.259 477 T C 0.914 175.562 174.700 -0.086 0.000 1.122 477 T CA 0.297 62.341 62.100 -0.093 0.000 1.095 477 T CB -0.430 68.363 68.868 -0.125 0.000 0.930 477 T HN 0.455 nan 8.240 nan 0.000 0.508 478 K N 3.164 123.528 120.400 -0.061 0.000 2.466 478 K HA 0.075 4.676 4.320 0.468 0.000 0.278 478 K C -2.582 173.985 176.600 -0.055 0.000 1.048 478 K CA -1.247 55.009 56.287 -0.051 0.000 1.088 478 K CB 0.077 32.557 32.500 -0.033 0.000 0.884 478 K HN 0.110 nan 8.250 nan 0.000 0.478 479 P HA 0.003 nan 4.420 nan 0.000 0.266 479 P C -1.152 176.117 177.300 -0.051 0.000 1.195 479 P CA 0.039 63.106 63.100 -0.055 0.000 0.768 479 P CB 0.841 32.512 31.700 -0.048 0.000 0.838 480 T N -0.171 114.346 114.554 -0.061 0.000 2.993 480 T HA 0.442 5.073 4.350 0.468 0.000 0.312 480 T C -0.385 174.260 174.700 -0.091 0.000 1.115 480 T CA -1.259 60.795 62.100 -0.077 0.000 1.027 480 T CB 1.094 69.901 68.868 -0.102 0.000 1.116 480 T HN 0.163 nan 8.240 nan 0.000 0.464 481 R N 2.887 123.337 120.500 -0.083 0.000 2.537 481 R HA 0.355 4.976 4.340 0.468 0.000 0.280 481 R C -1.917 174.296 176.300 -0.144 0.000 1.058 481 R CA -1.230 54.826 56.100 -0.074 0.000 1.057 481 R CB 0.150 30.428 30.300 -0.037 0.000 0.973 481 R HN 0.554 nan 8.270 nan 0.000 0.438 482 P HA 0.029 nan 4.420 nan 0.000 0.274 482 P C -0.592 176.681 177.300 -0.045 0.000 1.256 482 P CA -0.201 62.818 63.100 -0.135 0.000 0.795 482 P CB 0.450 32.113 31.700 -0.062 0.000 1.038 483 F N 0.720 120.854 119.950 0.307 0.000 2.506 483 F HA 0.190 4.989 4.527 0.453 0.000 0.351 483 F C -1.135 174.910 175.800 0.408 0.000 1.136 483 F CA -1.712 56.481 58.000 0.322 0.000 1.298 483 F CB -0.980 38.231 39.000 0.352 0.000 1.145 483 F HN 0.202 nan 8.300 nan 0.000 0.593 484 P HA -0.070 nan 4.420 nan 0.000 0.268 484 P C -0.654 176.922 177.300 0.460 0.000 1.204 484 P CA -0.099 63.227 63.100 0.377 0.000 0.768 484 P CB 0.692 32.528 31.700 0.227 0.000 0.842 485 W N 3.217 124.591 121.300 0.123 0.000 2.570 485 W HA 0.349 5.286 4.660 0.461 0.000 0.337 485 W C 0.039 176.604 176.519 0.077 0.000 1.067 485 W CA -0.875 56.536 57.345 0.111 0.000 1.229 485 W CB 1.882 31.407 29.460 0.109 0.000 1.355 485 W HN 0.234 nan 8.180 nan 0.000 0.555 486 L N 1.973 123.283 121.223 0.145 0.000 2.452 486 L HA -0.062 4.559 4.340 0.468 0.000 0.267 486 L C 1.302 178.283 176.870 0.185 0.000 1.188 486 L CA 0.359 55.263 54.840 0.107 0.000 0.821 486 L CB 0.562 42.633 42.059 0.020 0.000 1.102 486 L HN 0.509 nan 8.230 nan 0.000 0.470 487 D N 0.229 120.709 120.400 0.132 0.000 2.137 487 D HA -0.045 4.875 4.640 0.468 0.000 0.202 487 D C -0.132 176.235 176.300 0.111 0.000 0.970 487 D CA 1.154 55.229 54.000 0.125 0.000 0.837 487 D CB 0.513 41.365 40.800 0.086 0.000 0.981 487 D HN 0.540 nan 8.370 nan 0.000 0.475 488 E N -0.615 119.636 120.200 0.084 0.000 2.317 488 E HA 0.281 4.911 4.350 0.468 0.000 0.270 488 E C -0.906 175.727 176.600 0.055 0.000 0.885 488 E CA -0.677 55.764 56.400 0.070 0.000 0.760 488 E CB 1.922 31.652 29.700 0.050 0.000 1.227 488 E HN -0.120 nan 8.360 nan 0.000 0.434 489 T N 0.269 114.855 114.554 0.053 0.000 2.813 489 T HA 0.004 4.634 4.350 0.468 0.000 0.297 489 T C 0.645 175.352 174.700 0.011 0.000 1.036 489 T CA -0.230 61.887 62.100 0.028 0.000 1.044 489 T CB 0.403 69.293 68.868 0.037 0.000 0.993 489 T HN 0.604 nan 8.240 nan 0.000 0.535 490 D N 1.819 122.214 120.400 -0.009 0.000 2.339 490 D HA 0.030 4.951 4.640 0.468 0.000 0.217 490 D C 0.487 176.774 176.300 -0.020 0.000 1.050 490 D CA 0.230 54.221 54.000 -0.015 0.000 0.856 490 D CB 0.119 40.903 40.800 -0.026 0.000 0.922 490 D HN 0.336 nan 8.370 nan 0.000 0.518 491 M N 1.139 120.727 119.600 -0.020 0.000 3.062 491 M HA 0.236 4.997 4.480 0.468 0.000 0.270 491 M C -0.425 175.866 176.300 -0.016 0.000 1.270 491 M CA -0.346 54.934 55.300 -0.033 0.000 0.702 491 M CB 0.857 33.421 32.600 -0.059 0.000 1.398 491 M HN -0.184 nan 8.290 nan 0.000 0.490 492 K N 0.521 120.922 120.400 0.001 0.000 2.355 492 K HA 0.110 4.711 4.320 0.468 0.000 0.270 492 K C 1.515 178.118 176.600 0.006 0.000 1.003 492 K CA -0.173 56.127 56.287 0.021 0.000 0.957 492 K CB 1.670 34.185 32.500 0.024 0.000 0.939 492 K HN 0.293 nan 8.250 nan 0.000 0.482 493 V N -0.926 119.006 119.914 0.029 0.000 2.594 493 V HA -0.226 4.175 4.120 0.468 0.000 0.253 493 V C 0.877 176.964 176.094 -0.011 0.000 1.069 493 V CA 1.597 63.897 62.300 -0.001 0.000 1.082 493 V CB -0.352 31.493 31.823 0.037 0.000 0.680 493 V HN 0.621 nan 8.190 nan 0.000 0.469 494 D N 0.980 121.384 120.400 0.007 0.000 3.009 494 D HA 0.328 5.249 4.640 0.468 0.000 0.243 494 D C 1.157 177.454 176.300 -0.005 0.000 1.204 494 D CA 0.615 54.616 54.000 0.001 0.000 1.171 494 D CB -0.558 40.250 40.800 0.014 0.000 0.954 494 D HN 0.468 nan 8.370 nan 0.000 0.241 495 G N 0.000 108.801 108.800 0.001 0.000 5.446 495 G HA2 0.000 4.241 3.960 0.468 0.000 0.244 495 G HA3 0.000 4.241 3.960 0.468 0.000 0.244 495 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925