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 1q6f_1_A 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 DIYVGLGPAG 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 VLSGGWREDI RVAGENALPR YDATAYNQII LNARPQGVNN DATA SEQUENCE NGPPKLSMFG VTYLRLSDDL LQKSNFNIFK KFVLKMHADQ DYCANPQKYN DATA SEQUENCE HAITPLKPSA PKIPIEVLLE ATKPTLPFPW LPETDMKVDG 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 0.000 175.497 175.510 -0.022 0.000 1.280 6 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 6 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 7 M N 1.857 121.443 119.600 -0.023 0.000 2.192 7 M HA -0.138 4.342 4.480 0.000 0.000 0.259 7 M C 1.808 178.101 176.300 -0.011 0.000 1.071 7 M CA 1.317 56.604 55.300 -0.022 0.000 1.082 7 M CB -0.954 31.632 32.600 -0.024 0.000 1.373 7 M HN 0.673 nan 8.290 nan 0.000 0.408 8 L N 0.273 121.488 121.223 -0.015 0.000 2.189 8 L HA -0.194 4.146 4.340 0.000 0.000 0.214 8 L C 2.000 178.878 176.870 0.014 0.000 1.097 8 L CA 1.380 56.210 54.840 -0.018 0.000 0.764 8 L CB -0.862 41.162 42.059 -0.059 0.000 0.900 8 L HN 0.191 nan 8.230 nan 0.000 0.436 9 L N -0.747 120.486 121.223 0.015 0.000 2.362 9 L HA -0.105 4.235 4.340 0.000 0.000 0.219 9 L C 1.948 178.839 176.870 0.036 0.000 1.134 9 L CA 1.220 56.083 54.840 0.037 0.000 0.807 9 L CB -0.855 41.212 42.059 0.012 0.000 0.927 9 L HN 0.402 nan 8.230 nan 0.000 0.447 10 N N -1.852 116.854 118.700 0.010 0.000 2.336 10 N HA -0.082 4.658 4.740 0.000 0.000 0.189 10 N C -0.017 175.478 175.510 -0.024 0.000 1.113 10 N CA -0.042 52.998 53.050 -0.017 0.000 0.858 10 N CB 0.300 38.761 38.487 -0.042 0.000 0.970 10 N HN 0.211 nan 8.380 nan 0.000 0.471 11 Y N 2.158 122.335 120.300 -0.206 0.000 2.569 11 Y HA 0.063 4.613 4.550 -0.000 0.000 0.332 11 Y C -0.238 175.394 175.900 -0.447 0.000 1.120 11 Y CA -0.010 57.862 58.100 -0.379 0.000 1.416 11 Y CB 0.415 38.508 38.460 -0.611 0.000 1.210 11 Y HN -0.290 nan 8.280 nan 0.000 0.528 12 V N 9.785 129.476 119.914 -0.371 0.000 2.409 12 V HA 0.337 4.457 4.120 0.000 0.000 0.291 12 V C -2.085 173.760 176.094 -0.414 0.000 1.020 12 V CA -2.078 60.055 62.300 -0.279 0.000 0.848 12 V CB 1.430 33.166 31.823 -0.145 0.000 0.990 12 V HN 0.717 nan 8.190 nan 0.000 0.430 13 P HA 0.181 nan 4.420 nan 0.000 0.271 13 P C -0.843 176.208 177.300 -0.415 0.000 1.218 13 P CA 0.049 62.949 63.100 -0.335 0.000 0.780 13 P CB 1.451 33.015 31.700 -0.226 0.000 0.901 14 V N 3.932 123.548 119.914 -0.497 0.000 2.487 14 V HA 0.348 4.468 4.120 0.000 0.000 0.298 14 V C -0.442 175.366 176.094 -0.477 0.000 1.028 14 V CA -0.384 61.667 62.300 -0.414 0.000 0.860 14 V CB 0.907 32.467 31.823 -0.438 0.000 0.991 14 V HN 0.427 nan 8.190 nan 0.000 0.427 15 Y N 2.733 123.141 120.300 0.180 0.000 2.549 15 Y HA 0.795 5.345 4.550 -0.000 0.000 0.339 15 Y C -0.037 176.021 175.900 0.264 0.000 1.053 15 Y CA -1.155 57.063 58.100 0.196 0.000 1.105 15 Y CB 2.077 40.633 38.460 0.161 0.000 1.258 15 Y HN 0.327 nan 8.280 nan 0.000 0.478 16 V N 2.837 122.985 119.914 0.389 0.000 2.638 16 V HA 0.352 4.472 4.120 0.000 0.000 0.306 16 V C -0.331 175.900 176.094 0.229 0.000 1.052 16 V CA -1.159 61.351 62.300 0.349 0.000 0.885 16 V CB 1.810 33.828 31.823 0.326 0.000 0.999 16 V HN 0.731 nan 8.190 nan 0.000 0.424 17 M N 4.700 124.402 119.600 0.171 0.000 2.200 17 M HA 0.376 4.856 4.480 0.000 0.000 0.355 17 M C -0.333 176.023 176.300 0.093 0.000 1.283 17 M CA 0.063 55.416 55.300 0.088 0.000 1.124 17 M CB 0.584 33.203 32.600 0.033 0.000 1.625 17 M HN 0.448 nan 8.290 nan 0.000 0.463 18 L N 4.053 125.325 121.223 0.082 0.000 2.466 18 L HA 0.327 4.667 4.340 0.000 0.000 0.257 18 L C -1.995 174.931 176.870 0.092 0.000 1.189 18 L CA -1.975 52.918 54.840 0.088 0.000 0.813 18 L CB 0.081 42.189 42.059 0.082 0.000 1.118 18 L HN 0.355 nan 8.230 nan 0.000 0.471 19 P HA 0.048 nan 4.420 nan 0.000 0.268 19 P C -0.789 176.592 177.300 0.135 0.000 1.208 19 P CA -0.103 63.056 63.100 0.098 0.000 0.777 19 P CB 0.382 32.134 31.700 0.087 0.000 0.875 20 L N 2.063 123.372 121.223 0.142 0.000 2.410 20 L HA 0.338 4.678 4.340 0.000 0.000 0.273 20 L C 1.573 178.540 176.870 0.163 0.000 1.144 20 L CA 0.615 55.581 54.840 0.210 0.000 0.863 20 L CB -0.470 41.698 42.059 0.181 0.000 1.140 20 L HN 0.790 nan 8.230 nan 0.000 0.463 21 G N 2.079 111.010 108.800 0.218 0.000 2.141 21 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 21 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 21 G C 0.665 175.642 174.900 0.128 0.000 0.984 21 G CA 0.228 45.402 45.100 0.122 0.000 0.660 21 G HN 0.559 nan 8.290 nan 0.000 0.525 22 V N -0.096 119.911 119.914 0.155 0.000 2.546 22 V HA 0.098 4.218 4.120 0.000 0.000 0.254 22 V C 1.531 177.720 176.094 0.159 0.000 1.076 22 V CA 2.641 65.034 62.300 0.155 0.000 1.087 22 V CB 0.162 32.059 31.823 0.124 0.000 0.674 22 V HN 1.640 nan 8.190 nan 0.000 0.470 23 V N 1.589 121.543 119.914 0.065 0.000 2.443 23 V HA 0.577 4.697 4.120 0.000 0.000 0.293 23 V C -0.192 175.939 176.094 0.060 0.000 1.021 23 V CA -0.686 61.619 62.300 0.008 0.000 0.848 23 V CB 1.245 32.869 31.823 -0.333 0.000 0.998 23 V HN 0.702 nan 8.190 nan 0.000 0.424 24 N N 4.519 123.254 118.700 0.059 0.000 2.288 24 N HA 0.069 4.809 4.740 0.000 0.000 0.237 24 N C 0.847 176.370 175.510 0.021 0.000 1.311 24 N CA 0.352 53.419 53.050 0.029 0.000 0.909 24 N CB 1.008 39.507 38.487 0.020 0.000 1.167 24 N HN 0.436 nan 8.380 nan 0.000 0.476 25 V N -0.531 119.372 119.914 -0.019 0.000 3.026 25 V HA -0.142 3.978 4.120 0.000 0.000 0.265 25 V C 0.453 176.548 176.094 0.003 0.000 1.121 25 V CA 1.626 63.909 62.300 -0.029 0.000 1.142 25 V CB -0.831 30.949 31.823 -0.070 0.000 0.730 25 V HN 0.608 nan 8.190 nan 0.000 0.503 26 D N 0.284 120.693 120.400 0.014 0.000 2.328 26 D HA 0.042 4.682 4.640 0.000 0.000 0.221 26 D C 0.693 177.019 176.300 0.043 0.000 1.072 26 D CA 0.110 54.123 54.000 0.023 0.000 0.850 26 D CB -0.123 40.687 40.800 0.017 0.000 0.922 26 D HN 0.466 nan 8.370 nan 0.000 0.516 27 N N 0.588 119.324 118.700 0.060 0.000 2.746 27 N HA -0.174 4.566 4.740 0.000 0.000 0.250 27 N C -1.504 174.050 175.510 0.073 0.000 1.055 27 N CA 0.222 53.322 53.050 0.083 0.000 0.699 27 N CB -1.291 37.254 38.487 0.096 0.000 0.919 27 N HN -0.050 nan 8.380 nan 0.000 0.548 28 V N 2.162 122.117 119.914 0.068 0.000 2.577 28 V HA 0.395 4.515 4.120 0.000 0.000 0.303 28 V C -0.036 176.142 176.094 0.140 0.000 1.042 28 V CA -0.956 61.396 62.300 0.087 0.000 0.872 28 V CB 1.527 33.385 31.823 0.058 0.000 0.998 28 V HN 0.216 nan 8.190 nan 0.000 0.423 29 F N 4.534 124.461 119.950 -0.038 0.000 2.509 29 F HA 0.354 4.881 4.527 0.000 0.000 0.350 29 F C 1.329 177.114 175.800 -0.024 0.000 1.220 29 F CA -0.659 57.310 58.000 -0.051 0.000 1.151 29 F CB -0.140 38.830 39.000 -0.051 0.000 1.379 29 F HN 0.745 nan 8.300 nan 0.000 0.610 30 E N 2.020 122.264 120.200 0.073 0.000 2.021 30 E HA -0.244 4.106 4.350 0.000 0.000 0.200 30 E C 0.100 176.571 176.600 -0.215 0.000 1.015 30 E CA 1.655 58.015 56.400 -0.066 0.000 0.824 30 E CB -0.014 29.686 29.700 0.001 0.000 0.762 30 E HN 0.457 nan 8.360 nan 0.000 0.454 31 D N -0.436 119.815 120.400 -0.248 0.000 2.483 31 D HA 0.140 4.780 4.640 0.000 0.000 0.281 31 D C -2.133 173.932 176.300 -0.392 0.000 1.174 31 D CA -2.239 51.606 54.000 -0.259 0.000 0.938 31 D CB 1.006 41.743 40.800 -0.105 0.000 1.002 31 D HN -0.201 nan 8.370 nan 0.000 0.501 32 P HA -0.090 nan 4.420 nan 0.000 0.215 32 P C 0.878 178.067 177.300 -0.185 0.000 1.157 32 P CA 0.863 63.606 63.100 -0.594 0.000 0.868 32 P CB 0.375 31.728 31.700 -0.579 0.000 0.788 33 D N -0.750 119.558 120.400 -0.153 0.000 2.097 33 D HA -0.111 4.529 4.640 0.000 0.000 0.195 33 D C 2.254 178.524 176.300 -0.050 0.000 0.989 33 D CA 1.759 55.715 54.000 -0.074 0.000 0.827 33 D CB -1.087 39.672 40.800 -0.068 0.000 0.966 33 D HN 0.185 nan 8.370 nan 0.000 0.456 34 G N 1.285 110.049 108.800 -0.061 0.000 2.418 34 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 34 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 34 G C 1.702 176.598 174.900 -0.007 0.000 1.158 34 G CA 0.085 45.164 45.100 -0.035 0.000 0.771 34 G HN 0.220 nan 8.290 nan 0.000 0.545 35 L N 0.122 121.355 121.223 0.016 0.000 2.093 35 L HA -0.008 4.332 4.340 0.000 0.000 0.208 35 L C 2.871 179.781 176.870 0.067 0.000 1.085 35 L CA 1.703 56.589 54.840 0.076 0.000 0.755 35 L CB -0.315 41.858 42.059 0.189 0.000 0.904 35 L HN 0.289 nan 8.230 nan 0.000 0.435 36 K N 0.448 120.881 120.400 0.055 0.000 2.044 36 K HA -0.259 4.061 4.320 0.000 0.000 0.210 36 K C 1.844 178.460 176.600 0.028 0.000 1.049 36 K CA 2.219 58.536 56.287 0.050 0.000 0.927 36 K CB -0.060 32.462 32.500 0.036 0.000 0.713 36 K HN 0.557 nan 8.250 nan 0.000 0.443 37 E N 0.427 120.631 120.200 0.007 0.000 2.058 37 E HA -0.269 4.081 4.350 0.000 0.000 0.194 37 E C 2.159 178.748 176.600 -0.019 0.000 0.997 37 E CA 1.381 57.775 56.400 -0.009 0.000 0.801 37 E CB -0.343 29.343 29.700 -0.023 0.000 0.746 37 E HN 0.427 nan 8.360 nan 0.000 0.450 38 Q N 0.202 119.990 119.800 -0.021 0.000 2.050 38 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 38 Q C 2.285 178.283 176.000 -0.003 0.000 0.980 38 Q CA 1.141 56.921 55.803 -0.039 0.000 0.840 38 Q CB -0.163 28.561 28.738 -0.024 0.000 0.898 38 Q HN 0.206 nan 8.270 nan 0.000 0.424 39 L N 0.536 121.778 121.223 0.032 0.000 2.042 39 L HA -0.184 4.156 4.340 0.000 0.000 0.210 39 L C 2.130 179.030 176.870 0.051 0.000 1.076 39 L CA 1.583 56.456 54.840 0.055 0.000 0.749 39 L CB -0.683 41.416 42.059 0.068 0.000 0.893 39 L HN 0.235 nan 8.230 nan 0.000 0.432 40 L N -1.494 119.751 121.223 0.037 0.000 2.131 40 L HA -0.236 4.104 4.340 0.000 0.000 0.210 40 L C 2.512 179.411 176.870 0.049 0.000 1.092 40 L CA 0.987 55.848 54.840 0.036 0.000 0.759 40 L CB -0.426 41.649 42.059 0.027 0.000 0.903 40 L HN 0.402 nan 8.230 nan 0.000 0.435 41 Q N -0.689 119.136 119.800 0.042 0.000 2.172 41 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 41 Q C 2.218 178.361 176.000 0.238 0.000 0.964 41 Q CA 0.908 56.763 55.803 0.086 0.000 0.855 41 Q CB 0.034 28.717 28.738 -0.091 0.000 0.918 41 Q HN 0.334 nan 8.270 nan 0.000 0.444 42 L N 0.534 121.864 121.223 0.179 0.000 2.056 42 L HA -0.165 4.175 4.340 0.000 0.000 0.207 42 L C 2.391 179.337 176.870 0.126 0.000 1.078 42 L CA 1.595 56.575 54.840 0.233 0.000 0.749 42 L CB -0.643 41.517 42.059 0.167 0.000 0.901 42 L HN 0.070 nan 8.230 nan 0.000 0.433 43 R N 0.178 120.710 120.500 0.053 0.000 2.091 43 R HA -0.124 4.216 4.340 0.000 0.000 0.238 43 R C 2.102 178.367 176.300 -0.058 0.000 1.136 43 R CA 1.793 57.866 56.100 -0.044 0.000 0.959 43 R CB -0.765 29.521 30.300 -0.024 0.000 0.856 43 R HN 0.328 nan 8.270 nan 0.000 0.437 44 A N -0.233 122.604 122.820 0.028 0.000 2.015 44 A HA 0.107 4.427 4.320 0.000 0.000 0.219 44 A C 2.164 179.760 177.584 0.019 0.000 1.163 44 A CA 1.352 53.409 52.037 0.033 0.000 0.646 44 A CB -0.654 18.393 19.000 0.079 0.000 0.806 44 A HN 0.454 nan 8.150 nan 0.000 0.448 45 A N -1.817 121.032 122.820 0.048 0.000 2.206 45 A HA 0.394 4.714 4.320 0.000 0.000 0.211 45 A C 1.801 179.312 177.584 -0.121 0.000 1.158 45 A CA 1.293 53.292 52.037 -0.063 0.000 0.761 45 A CB -0.750 18.218 19.000 -0.054 0.000 0.801 45 A HN 1.806 nan 8.150 nan 0.000 0.473 46 G N -1.709 107.027 108.800 -0.106 0.000 2.157 46 G HA2 -0.186 3.774 3.960 0.000 0.000 0.239 46 G HA3 -0.186 3.774 3.960 0.000 0.000 0.239 46 G C 0.181 175.038 174.900 -0.071 0.000 0.982 46 G CA -0.004 45.034 45.100 -0.103 0.000 0.650 46 G HN 0.749 nan 8.290 nan 0.000 0.527 47 V N 0.986 120.847 119.914 -0.088 0.000 2.599 47 V HA 0.172 4.292 4.120 0.000 0.000 0.300 47 V C 1.575 177.659 176.094 -0.017 0.000 1.034 47 V CA 1.306 63.592 62.300 -0.024 0.000 1.115 47 V CB 1.012 32.897 31.823 0.102 0.000 0.934 47 V HN 0.420 nan 8.190 nan 0.000 0.485 48 D N 2.381 122.810 120.400 0.048 0.000 2.149 48 D HA 0.254 4.894 4.640 0.000 0.000 0.201 48 D C 0.877 177.300 176.300 0.205 0.000 0.972 48 D CA 1.449 55.548 54.000 0.165 0.000 0.835 48 D CB 0.139 40.958 40.800 0.031 0.000 0.966 48 D HN 0.790 nan 8.370 nan 0.000 0.476 49 G N -1.097 107.842 108.800 0.231 0.000 2.554 49 G HA2 0.499 4.459 3.960 0.000 0.000 0.306 49 G HA3 0.499 4.459 3.960 0.000 0.000 0.306 49 G C -1.657 173.485 174.900 0.404 0.000 1.320 49 G CA -0.342 45.002 45.100 0.406 0.000 0.800 49 G HN 0.229 nan 8.290 nan 0.000 0.481 50 V N -2.683 117.410 119.914 0.300 0.000 3.040 50 V HA 0.904 5.024 4.120 0.000 0.000 0.312 50 V C -0.296 175.871 176.094 0.122 0.000 1.115 50 V CA -1.059 61.370 62.300 0.214 0.000 0.998 50 V CB 1.955 33.865 31.823 0.145 0.000 1.042 50 V HN 1.090 nan 8.190 nan 0.000 0.433 51 M N 3.110 122.755 119.600 0.076 0.000 2.456 51 M HA 0.865 5.345 4.480 0.000 0.000 0.324 51 M C -1.871 174.414 176.300 -0.026 0.000 1.124 51 M CA -0.696 54.587 55.300 -0.029 0.000 0.959 51 M CB 1.954 34.495 32.600 -0.099 0.000 1.692 51 M HN 0.853 nan 8.290 nan 0.000 0.444 52 V N 4.006 123.883 119.914 -0.061 0.000 2.971 52 V HA 0.451 4.571 4.120 0.000 0.000 0.309 52 V C -1.407 174.601 176.094 -0.144 0.000 1.130 52 V CA -0.685 61.592 62.300 -0.040 0.000 0.964 52 V CB 2.618 34.465 31.823 0.041 0.000 1.029 52 V HN 0.916 nan 8.190 nan 0.000 0.427 53 D N 3.696 123.968 120.400 -0.214 0.000 2.308 53 D HA 0.301 4.941 4.640 0.000 0.000 0.251 53 D C -0.509 175.465 176.300 -0.543 0.000 1.127 53 D CA 0.136 53.770 54.000 -0.611 0.000 0.876 53 D CB 2.055 42.119 40.800 -1.226 0.000 1.176 53 D HN 0.329 nan 8.370 nan 0.000 0.446 54 V N 3.988 123.548 119.914 -0.589 0.000 2.240 54 V HA 0.103 4.223 4.120 0.000 0.000 0.265 54 V C -0.325 175.570 176.094 -0.331 0.000 1.073 54 V CA -0.910 61.056 62.300 -0.557 0.000 0.857 54 V CB -0.306 31.221 31.823 -0.494 0.000 1.114 54 V HN 0.447 nan 8.190 nan 0.000 0.469 55 W N 3.393 124.714 121.300 0.035 0.000 2.489 55 W HA 0.091 4.752 4.660 0.002 0.000 0.327 55 W C 1.075 177.693 176.519 0.165 0.000 1.436 55 W CA -0.162 57.218 57.345 0.059 0.000 1.315 55 W CB 0.308 29.819 29.460 0.085 0.000 1.373 55 W HN 0.777 nan 8.180 nan 0.000 0.557 56 W N 3.584 124.932 121.300 0.080 0.000 2.363 56 W HA -0.123 4.539 4.660 0.003 0.000 0.296 56 W C 1.920 178.542 176.519 0.171 0.000 1.212 56 W CA 2.098 59.447 57.345 0.006 0.000 1.260 56 W CB -0.776 28.593 29.460 -0.152 0.000 1.131 56 W HN 0.406 nan 8.180 nan 0.000 0.530 57 G N 0.351 109.192 108.800 0.069 0.000 2.509 57 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 57 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 57 G C 1.489 176.374 174.900 -0.025 0.000 1.124 57 G CA 1.165 46.169 45.100 -0.159 0.000 0.776 57 G HN 0.383 nan 8.290 nan 0.000 0.547 58 I N -0.527 120.131 120.570 0.147 0.000 2.729 58 I HA 0.100 4.270 4.170 0.000 0.000 0.256 58 I C 2.242 178.457 176.117 0.163 0.000 1.115 58 I CA 0.117 61.516 61.300 0.164 0.000 1.446 58 I CB 0.036 38.209 38.000 0.288 0.000 1.176 58 I HN 0.017 nan 8.210 nan 0.000 0.446 59 I N 0.678 121.376 120.570 0.214 0.000 2.252 59 I HA -0.216 3.954 4.170 0.000 0.000 0.245 59 I C 1.868 178.059 176.117 0.123 0.000 1.102 59 I CA 1.537 62.884 61.300 0.078 0.000 1.385 59 I CB -0.178 37.730 38.000 -0.154 0.000 1.064 59 I HN 0.141 nan 8.210 nan 0.000 0.414 60 E N 0.422 120.792 120.200 0.284 0.000 2.542 60 E HA 0.060 4.410 4.350 0.000 0.000 0.224 60 E C 1.508 178.252 176.600 0.238 0.000 1.110 60 E CA -0.131 56.442 56.400 0.289 0.000 1.350 60 E CB 0.127 30.206 29.700 0.631 0.000 1.302 60 E HN 0.228 nan 8.360 nan 0.000 0.435 61 L N 1.121 122.415 121.223 0.119 0.000 2.005 61 L HA -0.094 4.246 4.340 0.000 0.000 0.207 61 L C 2.151 179.122 176.870 0.168 0.000 1.072 61 L CA 1.910 56.810 54.840 0.101 0.000 0.744 61 L CB -0.341 41.742 42.059 0.040 0.000 0.895 61 L HN 0.074 nan 8.230 nan 0.000 0.433 62 K N -0.088 120.353 120.400 0.069 0.000 2.074 62 K HA 0.047 4.367 4.320 0.000 0.000 0.209 62 K C 0.668 177.232 176.600 -0.060 0.000 1.048 62 K CA 1.355 57.647 56.287 0.010 0.000 0.926 62 K CB -0.477 32.001 32.500 -0.036 0.000 0.713 62 K HN 0.602 nan 8.250 nan 0.000 0.444 63 G N -2.271 106.402 108.800 -0.211 0.000 2.322 63 G HA2 0.240 4.200 3.960 0.000 0.000 0.295 63 G HA3 0.240 4.200 3.960 0.000 0.000 0.295 63 G C -3.014 171.303 174.900 -0.972 0.000 1.369 63 G CA -1.105 43.585 45.100 -0.683 0.000 0.821 63 G HN -0.167 nan 8.290 nan 0.000 0.536 64 P HA 0.198 nan 4.420 nan 0.000 0.260 64 P C 0.033 177.022 177.300 -0.517 0.000 1.185 64 P CA 0.668 63.189 63.100 -0.965 0.000 0.763 64 P CB 0.287 31.487 31.700 -0.833 0.000 0.776 65 K N 0.950 121.068 120.400 -0.470 0.000 3.209 65 K HA -0.206 4.114 4.320 0.000 0.000 0.289 65 K C -0.162 176.015 176.600 -0.706 0.000 1.191 65 K CA 0.541 56.420 56.287 -0.681 0.000 0.851 65 K CB -1.121 31.246 32.500 -0.221 0.000 1.242 65 K HN 0.584 nan 8.250 nan 0.000 0.480 66 Q N 0.812 120.261 119.800 -0.585 0.000 3.091 66 Q HA 0.129 4.469 4.340 0.000 0.000 0.301 66 Q C -0.764 175.074 176.000 -0.271 0.000 1.337 66 Q CA 0.119 55.728 55.803 -0.324 0.000 1.083 66 Q CB -0.006 28.597 28.738 -0.226 0.000 1.477 66 Q HN 0.184 nan 8.270 nan 0.000 0.537 67 Y N 0.280 120.563 120.300 -0.028 0.000 2.309 67 Y HA 0.239 4.789 4.550 -0.000 0.000 0.327 67 Y C 0.626 176.383 175.900 -0.238 0.000 1.172 67 Y CA -0.893 57.081 58.100 -0.210 0.000 1.280 67 Y CB 0.775 39.068 38.460 -0.279 0.000 1.234 67 Y HN 0.148 nan 8.280 nan 0.000 0.512 68 D N 2.188 122.474 120.400 -0.191 0.000 2.473 68 D HA 0.186 4.826 4.640 0.000 0.000 0.253 68 D C -0.991 175.250 176.300 -0.098 0.000 1.233 68 D CA -0.875 53.089 54.000 -0.060 0.000 0.908 68 D CB 0.281 41.091 40.800 0.017 0.000 1.170 68 D HN 0.575 nan 8.370 nan 0.000 0.558 69 W N 2.803 124.220 121.300 0.195 0.000 3.278 69 W HA 0.250 4.911 4.660 0.002 0.000 0.308 69 W C 2.013 178.649 176.519 0.196 0.000 1.253 69 W CA -0.519 56.943 57.345 0.195 0.000 1.759 69 W CB 0.364 29.886 29.460 0.103 0.000 1.093 69 W HN 0.255 nan 8.180 nan 0.000 0.648 70 R N 1.020 121.717 120.500 0.327 0.000 2.115 70 R HA -0.233 4.107 4.340 0.000 0.000 0.239 70 R C 2.399 178.833 176.300 0.222 0.000 1.133 70 R CA 2.111 58.358 56.100 0.246 0.000 0.935 70 R CB -1.031 29.375 30.300 0.176 0.000 0.853 70 R HN 0.198 nan 8.270 nan 0.000 0.433 71 A N 0.224 123.157 122.820 0.188 0.000 1.908 71 A HA -0.200 4.120 4.320 0.000 0.000 0.218 71 A C 1.949 179.530 177.584 -0.006 0.000 1.181 71 A CA 1.376 53.474 52.037 0.103 0.000 0.627 71 A CB -0.753 18.275 19.000 0.046 0.000 0.818 71 A HN 0.377 nan 8.150 nan 0.000 0.445 72 Y N -0.295 120.086 120.300 0.135 0.000 2.352 72 Y HA -0.106 4.445 4.550 0.001 0.000 0.292 72 Y C 2.633 178.548 175.900 0.026 0.000 1.136 72 Y CA 1.485 59.635 58.100 0.084 0.000 1.227 72 Y CB -0.155 38.459 38.460 0.257 0.000 0.991 72 Y HN 0.243 nan 8.280 nan 0.000 0.545 73 R N -0.965 119.685 120.500 0.250 0.000 2.092 73 R HA -0.124 4.216 4.340 0.000 0.000 0.231 73 R C 2.346 178.732 176.300 0.143 0.000 1.119 73 R CA 1.467 57.707 56.100 0.233 0.000 0.970 73 R CB -0.390 30.098 30.300 0.313 0.000 0.864 73 R HN 0.176 nan 8.270 nan 0.000 0.440 74 S N 1.251 117.027 115.700 0.127 0.000 2.382 74 S HA -0.124 4.346 4.470 0.000 0.000 0.228 74 S C 1.769 176.381 174.600 0.020 0.000 1.027 74 S CA 0.896 59.188 58.200 0.153 0.000 0.991 74 S CB -0.175 63.191 63.200 0.278 0.000 0.823 74 S HN 0.170 nan 8.310 nan 0.000 0.469 75 L N 1.392 122.429 121.223 -0.309 0.000 2.027 75 L HA 0.032 4.372 4.340 0.000 0.000 0.206 75 L C 1.847 178.551 176.870 -0.278 0.000 1.074 75 L CA 1.572 56.061 54.840 -0.585 0.000 0.745 75 L CB -0.735 40.853 42.059 -0.786 0.000 0.898 75 L HN 0.153 nan 8.230 nan 0.000 0.433 76 L N -0.461 120.574 121.223 -0.314 0.000 2.083 76 L HA -0.199 4.141 4.340 0.000 0.000 0.209 76 L C 2.633 179.214 176.870 -0.482 0.000 1.083 76 L CA 1.745 56.265 54.840 -0.533 0.000 0.752 76 L CB -1.106 40.310 42.059 -1.071 0.000 0.899 76 L HN 0.454 nan 8.230 nan 0.000 0.433 77 Q N -0.516 119.144 119.800 -0.233 0.000 2.050 77 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 77 Q C 2.160 178.212 176.000 0.088 0.000 0.980 77 Q CA 1.761 57.628 55.803 0.107 0.000 0.840 77 Q CB -0.528 28.357 28.738 0.245 0.000 0.898 77 Q HN 0.371 nan 8.270 nan 0.000 0.424 78 L N -0.585 120.686 121.223 0.080 0.000 2.017 78 L HA -0.111 4.229 4.340 0.000 0.000 0.208 78 L C 2.133 179.046 176.870 0.072 0.000 1.073 78 L CA 1.563 56.470 54.840 0.112 0.000 0.745 78 L CB -0.748 41.432 42.059 0.201 0.000 0.894 78 L HN 0.174 nan 8.230 nan 0.000 0.432 79 V N -0.221 119.705 119.914 0.021 0.000 2.332 79 V HA -0.362 3.758 4.120 0.000 0.000 0.248 79 V C 2.593 178.713 176.094 0.044 0.000 1.055 79 V CA 2.124 64.439 62.300 0.024 0.000 1.038 79 V CB -0.786 31.028 31.823 -0.014 0.000 0.651 79 V HN 0.693 nan 8.190 nan 0.000 0.450 80 Q N -0.022 119.801 119.800 0.039 0.000 2.119 80 Q HA -0.242 4.098 4.340 0.000 0.000 0.201 80 Q C 2.142 178.199 176.000 0.095 0.000 0.972 80 Q CA 1.880 57.735 55.803 0.087 0.000 0.847 80 Q CB -0.101 28.725 28.738 0.147 0.000 0.903 80 Q HN 0.731 nan 8.270 nan 0.000 0.433 81 E N -0.707 119.548 120.200 0.093 0.000 2.204 81 E HA -0.136 4.214 4.350 0.000 0.000 0.194 81 E C 1.538 178.181 176.600 0.072 0.000 0.989 81 E CA 0.935 57.386 56.400 0.085 0.000 0.824 81 E CB 0.097 29.849 29.700 0.086 0.000 0.756 81 E HN 0.398 nan 8.360 nan 0.000 0.477 82 C N 0.514 119.856 119.300 0.069 0.000 2.613 82 C HA 0.252 4.712 4.460 0.000 0.000 0.273 82 C C 1.432 176.454 174.990 0.054 0.000 1.304 82 C CA 0.248 59.301 59.018 0.059 0.000 1.702 82 C CB -1.131 26.645 27.740 0.059 0.000 1.792 82 C HN 0.625 nan 8.230 nan 0.000 0.588 83 G N 1.213 110.054 108.800 0.068 0.000 2.272 83 G HA2 -0.235 3.725 3.960 0.000 0.000 0.280 83 G HA3 -0.235 3.725 3.960 0.000 0.000 0.280 83 G C -0.353 174.596 174.900 0.083 0.000 1.067 83 G CA 0.068 45.214 45.100 0.078 0.000 0.902 83 G HN 0.552 nan 8.290 nan 0.000 0.500 84 L N -0.036 121.243 121.223 0.093 0.000 2.341 84 L HA 0.769 5.109 4.340 0.000 0.000 0.267 84 L C 0.982 177.936 176.870 0.141 0.000 1.009 84 L CA -0.694 54.216 54.840 0.117 0.000 0.819 84 L CB 2.223 44.344 42.059 0.104 0.000 1.323 84 L HN 0.329 nan 8.230 nan 0.000 0.425 85 T N -0.478 114.190 114.554 0.191 0.000 2.881 85 T HA 0.701 5.051 4.350 0.000 0.000 0.278 85 T C -0.681 174.114 174.700 0.159 0.000 0.982 85 T CA -0.706 61.503 62.100 0.182 0.000 0.989 85 T CB 1.975 70.986 68.868 0.237 0.000 1.058 85 T HN 0.350 nan 8.240 nan 0.000 0.529 86 L N 0.266 121.551 121.223 0.103 0.000 2.408 86 L HA 0.469 4.809 4.340 0.000 0.000 0.268 86 L C -0.989 175.888 176.870 0.011 0.000 0.986 86 L CA -0.517 54.358 54.840 0.057 0.000 0.820 86 L CB 2.250 44.328 42.059 0.031 0.000 1.303 86 L HN 0.759 nan 8.230 nan 0.000 0.411 87 Q N 3.879 123.659 119.800 -0.033 0.000 2.372 87 Q HA 0.725 5.065 4.340 0.000 0.000 0.259 87 Q C -0.856 175.116 176.000 -0.047 0.000 0.993 87 Q CA -0.632 55.143 55.803 -0.047 0.000 0.854 87 Q CB 1.846 30.500 28.738 -0.140 0.000 1.231 87 Q HN 0.762 nan 8.270 nan 0.000 0.462 88 A N 4.176 126.974 122.820 -0.037 0.000 2.276 88 A HA 0.593 4.913 4.320 0.000 0.000 0.316 88 A C -0.431 177.055 177.584 -0.163 0.000 1.229 88 A CA -0.599 51.370 52.037 -0.113 0.000 0.851 88 A CB 0.454 19.389 19.000 -0.109 0.000 1.165 88 A HN 0.769 nan 8.150 nan 0.000 0.513 89 I N 3.367 123.803 120.570 -0.223 0.000 2.331 89 I HA 0.193 4.363 4.170 0.000 0.000 0.292 89 I C -0.087 175.816 176.117 -0.357 0.000 0.998 89 I CA -0.426 60.740 61.300 -0.224 0.000 1.267 89 I CB 1.469 39.316 38.000 -0.255 0.000 1.386 89 I HN 0.504 nan 8.210 nan 0.000 0.476 90 M N 5.123 124.517 119.600 -0.343 0.000 2.775 90 M HA 0.144 4.624 4.480 0.000 0.000 0.313 90 M C -0.021 175.848 176.300 -0.720 0.000 1.429 90 M CA 0.157 55.138 55.300 -0.531 0.000 1.494 90 M CB -0.410 31.955 32.600 -0.393 0.000 1.274 90 M HN 0.405 nan 8.290 nan 0.000 0.491 91 S N 3.134 118.446 115.700 -0.648 0.000 2.701 91 S HA 0.247 4.717 4.470 0.000 0.000 0.317 91 S C 0.463 174.848 174.600 -0.359 0.000 1.149 91 S CA -0.352 57.546 58.200 -0.503 0.000 1.052 91 S CB -0.495 62.122 63.200 -0.970 0.000 1.257 91 S HN 0.394 nan 8.310 nan 0.000 0.532 92 F N 2.878 122.871 119.950 0.072 0.000 2.663 92 F HA 0.163 4.690 4.527 -0.000 0.000 0.299 92 F C 1.528 177.619 175.800 0.486 0.000 1.143 92 F CA -0.468 57.597 58.000 0.108 0.000 1.387 92 F CB -0.206 38.544 39.000 -0.416 0.000 1.019 92 F HN 0.571 nan 8.300 nan 0.000 0.523 93 H N -1.314 118.082 119.070 0.544 0.000 2.812 93 H HA 0.417 4.974 4.556 0.001 0.000 0.355 93 H C -0.727 174.906 175.328 0.508 0.000 1.207 93 H CA -1.164 55.215 56.048 0.552 0.000 1.217 93 H CB 0.886 30.899 29.762 0.419 0.000 1.874 93 H HN 0.152 nan 8.280 nan 0.000 0.581 94 Q N 0.726 120.761 119.800 0.392 0.000 2.235 94 Q HA 0.354 4.694 4.340 0.000 0.000 0.250 94 Q C -1.041 175.016 176.000 0.095 0.000 0.909 94 Q CA -0.670 55.216 55.803 0.138 0.000 0.910 94 Q CB 1.250 30.047 28.738 0.100 0.000 1.223 94 Q HN 0.611 nan 8.270 nan 0.000 0.432 95 C N 3.030 122.184 119.300 -0.243 0.000 2.319 95 C HA 0.841 5.301 4.460 0.000 0.000 0.335 95 C C 1.035 175.939 174.990 -0.143 0.000 1.274 95 C CA 0.944 59.826 59.018 -0.227 0.000 1.806 95 C CB -0.121 27.195 27.740 -0.707 0.000 2.329 95 C HN 1.061 nan 8.230 nan 0.000 0.524 96 G N 3.631 112.411 108.800 -0.034 0.000 3.505 96 G HA2 -0.011 3.949 3.960 0.000 0.000 0.210 96 G HA3 -0.011 3.949 3.960 0.000 0.000 0.210 96 G C 0.933 175.834 174.900 0.001 0.000 1.047 96 G CA 0.358 45.438 45.100 -0.033 0.000 0.884 96 G HN 1.266 nan 8.290 nan 0.000 0.434 97 G N 0.532 109.344 108.800 0.020 0.000 3.189 97 G HA2 0.357 4.317 3.960 0.000 0.000 0.225 97 G HA3 0.357 4.317 3.960 0.000 0.000 0.225 97 G C 0.287 175.209 174.900 0.035 0.000 1.159 97 G CA 0.199 45.312 45.100 0.022 0.000 0.763 97 G HN 0.376 nan 8.290 nan 0.000 0.549 98 N N -0.341 118.389 118.700 0.051 0.000 2.471 98 N HA 0.252 4.992 4.740 0.000 0.000 0.288 98 N C -0.485 175.073 175.510 0.080 0.000 1.220 98 N CA -0.600 52.489 53.050 0.066 0.000 0.893 98 N CB 2.358 40.881 38.487 0.059 0.000 1.256 98 N HN -0.149 nan 8.380 nan 0.000 0.534 99 V N 0.967 120.943 119.914 0.104 0.000 2.584 99 V HA 0.185 4.305 4.120 0.000 0.000 0.303 99 V C 1.366 177.492 176.094 0.054 0.000 1.035 99 V CA 1.994 64.343 62.300 0.082 0.000 1.172 99 V CB -0.398 31.480 31.823 0.092 0.000 0.896 99 V HN 1.003 nan 8.190 nan 0.000 0.486 100 G N 4.826 113.648 108.800 0.036 0.000 2.241 100 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 100 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 100 G C -0.025 174.898 174.900 0.038 0.000 0.998 100 G CA 0.182 45.298 45.100 0.028 0.000 0.621 100 G HN 0.793 nan 8.290 nan 0.000 0.519 101 D N 1.186 121.614 120.400 0.047 0.000 2.346 101 D HA 0.338 4.978 4.640 0.000 0.000 0.267 101 D C 1.899 178.208 176.300 0.015 0.000 1.320 101 D CA 0.319 54.343 54.000 0.041 0.000 0.951 101 D CB -0.004 40.821 40.800 0.041 0.000 1.079 101 D HN 0.638 nan 8.370 nan 0.000 0.509 102 I N -0.187 120.391 120.570 0.013 0.000 3.875 102 I HA 0.194 4.364 4.170 0.000 0.000 0.329 102 I C 0.290 176.396 176.117 -0.017 0.000 1.295 102 I CA -0.212 61.088 61.300 0.001 0.000 1.129 102 I CB 0.362 38.367 38.000 0.009 0.000 1.008 102 I HN 0.028 nan 8.210 nan 0.000 0.413 103 V N 1.373 121.264 119.914 -0.038 0.000 3.007 103 V HA 0.487 4.607 4.120 0.000 0.000 0.311 103 V C -1.469 174.550 176.094 -0.126 0.000 1.120 103 V CA -0.601 61.654 62.300 -0.075 0.000 0.980 103 V CB 2.515 34.290 31.823 -0.080 0.000 1.033 103 V HN 0.231 nan 8.190 nan 0.000 0.429 104 N N 5.669 124.289 118.700 -0.134 0.000 2.457 104 N HA 0.541 5.281 4.740 0.000 0.000 0.250 104 N C -1.052 174.322 175.510 -0.226 0.000 0.982 104 N CA -0.030 52.925 53.050 -0.157 0.000 0.941 104 N CB 1.566 39.990 38.487 -0.104 0.000 1.120 104 N HN 0.596 nan 8.380 nan 0.000 0.505 105 I N 3.574 123.945 120.570 -0.332 0.000 2.521 105 I HA 0.294 4.464 4.170 0.000 0.000 0.277 105 I C -2.434 173.501 176.117 -0.303 0.000 1.054 105 I CA -1.845 59.207 61.300 -0.413 0.000 1.117 105 I CB 2.021 39.514 38.000 -0.846 0.000 1.217 105 I HN 0.082 nan 8.210 nan 0.000 0.469 106 P HA 0.277 nan 4.420 nan 0.000 0.275 106 P C -0.060 177.151 177.300 -0.149 0.000 1.266 106 P CA -0.392 62.628 63.100 -0.134 0.000 0.793 106 P CB 0.667 32.295 31.700 -0.120 0.000 1.074 107 I N -2.866 117.616 120.570 -0.148 0.000 3.079 107 I HA 0.405 4.575 4.170 0.000 0.000 0.295 107 I C -2.304 173.490 176.117 -0.539 0.000 1.094 107 I CA -2.750 58.352 61.300 -0.331 0.000 1.295 107 I CB -0.556 37.297 38.000 -0.246 0.000 1.443 107 I HN 0.092 nan 8.210 nan 0.000 0.607 108 P HA -0.092 nan 4.420 nan 0.000 0.261 108 P C -0.034 176.923 177.300 -0.572 0.000 1.165 108 P CA 0.418 63.043 63.100 -0.791 0.000 0.759 108 P CB 0.460 31.415 31.700 -1.241 0.000 0.772 109 Q N 5.105 124.751 119.800 -0.255 0.000 2.135 109 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 109 Q C 1.578 177.556 176.000 -0.037 0.000 0.981 109 Q CA 1.969 57.709 55.803 -0.106 0.000 0.856 109 Q CB -0.653 28.081 28.738 -0.006 0.000 0.902 109 Q HN 0.685 nan 8.270 nan 0.000 0.425 110 W N -1.109 120.167 121.300 -0.041 0.000 2.425 110 W HA -0.022 4.637 4.660 -0.002 0.000 0.277 110 W C 1.243 177.810 176.519 0.080 0.000 1.231 110 W CA 0.872 58.236 57.345 0.032 0.000 1.248 110 W CB -0.802 28.679 29.460 0.036 0.000 1.117 110 W HN 0.004 nan 8.180 nan 0.000 0.568 111 V N 1.683 121.217 119.914 -0.633 0.000 2.488 111 V HA -0.258 3.862 4.120 0.000 0.000 0.246 111 V C 2.559 178.576 176.094 -0.128 0.000 1.046 111 V CA 1.210 63.207 62.300 -0.505 0.000 1.053 111 V CB -0.858 30.448 31.823 -0.862 0.000 0.679 111 V HN 0.016 nan 8.190 nan 0.000 0.458 112 L N 0.110 121.270 121.223 -0.104 0.000 2.083 112 L HA -0.143 4.197 4.340 0.000 0.000 0.209 112 L C 2.124 179.045 176.870 0.084 0.000 1.083 112 L CA 1.768 56.649 54.840 0.068 0.000 0.752 112 L CB -1.060 41.008 42.059 0.015 0.000 0.899 112 L HN 0.325 nan 8.230 nan 0.000 0.433 113 D N -0.633 119.813 120.400 0.076 0.000 2.144 113 D HA -0.150 4.490 4.640 0.000 0.000 0.199 113 D C 2.369 178.716 176.300 0.080 0.000 0.984 113 D CA 1.181 55.238 54.000 0.096 0.000 0.834 113 D CB 0.030 40.919 40.800 0.149 0.000 0.955 113 D HN 0.324 nan 8.370 nan 0.000 0.465 114 I N 0.670 121.294 120.570 0.089 0.000 2.315 114 I HA -0.118 4.052 4.170 0.000 0.000 0.248 114 I C 2.449 178.543 176.117 -0.037 0.000 1.117 114 I CA 1.067 62.384 61.300 0.028 0.000 1.404 114 I CB -0.384 37.649 38.000 0.055 0.000 1.071 114 I HN -0.008 nan 8.210 nan 0.000 0.419 115 G N 0.319 109.101 108.800 -0.030 0.000 2.498 115 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 115 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 115 G C 1.513 176.339 174.900 -0.125 0.000 1.119 115 G CA 0.333 45.385 45.100 -0.081 0.000 0.766 115 G HN 0.292 nan 8.290 nan 0.000 0.552 116 E N 1.008 121.152 120.200 -0.092 0.000 2.107 116 E HA -0.095 4.255 4.350 0.000 0.000 0.191 116 E C 2.747 179.252 176.600 -0.158 0.000 0.982 116 E CA 1.371 57.674 56.400 -0.163 0.000 0.809 116 E CB -0.163 29.526 29.700 -0.017 0.000 0.756 116 E HN 0.586 nan 8.360 nan 0.000 0.459 117 S N -0.496 115.170 115.700 -0.058 0.000 2.556 117 S HA 0.087 4.557 4.470 0.000 0.000 0.216 117 S C 0.535 175.164 174.600 0.048 0.000 0.970 117 S CA -0.360 57.855 58.200 0.025 0.000 0.912 117 S CB -0.140 63.074 63.200 0.022 0.000 0.790 117 S HN 0.138 nan 8.310 nan 0.000 0.504 118 N N 0.052 118.749 118.700 -0.004 0.000 2.732 118 N HA 0.235 4.975 4.740 0.000 0.000 0.247 118 N C -0.566 174.971 175.510 0.044 0.000 1.305 118 N CA -0.293 52.791 53.050 0.057 0.000 0.762 118 N CB 0.393 38.875 38.487 -0.009 0.000 1.361 118 N HN 0.079 nan 8.380 nan 0.000 0.545 119 H N 0.350 119.487 119.070 0.112 0.000 2.545 119 H HA 0.003 4.559 4.556 0.000 0.000 0.282 119 H C 0.498 175.948 175.328 0.204 0.000 1.020 119 H CA 0.703 56.887 56.048 0.226 0.000 1.243 119 H CB 0.280 30.180 29.762 0.229 0.000 1.377 119 H HN 0.529 nan 8.280 nan 0.000 0.581 120 D N 0.737 121.281 120.400 0.240 0.000 2.352 120 D HA -0.018 4.622 4.640 0.000 0.000 0.232 120 D C 1.611 178.050 176.300 0.231 0.000 1.055 120 D CA 0.375 54.518 54.000 0.237 0.000 0.891 120 D CB 0.092 40.974 40.800 0.135 0.000 0.897 120 D HN 0.631 nan 8.370 nan 0.000 0.529 121 I N -3.358 117.188 120.570 -0.040 0.000 3.578 121 I HA 0.112 4.282 4.170 0.000 0.000 0.295 121 I C -0.124 175.808 176.117 -0.307 0.000 1.280 121 I CA 0.082 61.252 61.300 -0.216 0.000 1.347 121 I CB -0.066 37.714 38.000 -0.366 0.000 1.051 121 I HN -0.336 nan 8.210 nan 0.000 0.460 122 F N 0.293 120.316 119.950 0.121 0.000 2.470 122 F HA 0.500 5.027 4.527 -0.000 0.000 0.329 122 F C 0.043 175.939 175.800 0.160 0.000 1.072 122 F CA -1.138 56.923 58.000 0.102 0.000 0.989 122 F CB 0.286 39.377 39.000 0.152 0.000 1.193 122 F HN -0.232 nan 8.300 nan 0.000 0.481 123 Y N 0.849 121.409 120.300 0.433 0.000 2.610 123 Y HA 0.251 4.801 4.550 -0.000 0.000 0.332 123 Y C 0.631 176.736 175.900 0.341 0.000 1.201 123 Y CA 0.104 58.421 58.100 0.361 0.000 1.465 123 Y CB 0.120 38.782 38.460 0.337 0.000 1.283 123 Y HN 0.430 nan 8.280 nan 0.000 0.563 124 T N 4.863 119.733 114.554 0.528 0.000 2.886 124 T HA 0.284 4.634 4.350 0.000 0.000 0.292 124 T C -0.419 174.529 174.700 0.413 0.000 1.012 124 T CA -1.236 61.107 62.100 0.405 0.000 0.982 124 T CB 1.012 70.095 68.868 0.359 0.000 1.018 124 T HN 0.610 nan 8.240 nan 0.000 0.451 125 N N 1.514 120.378 118.700 0.274 0.000 2.447 125 N HA 0.233 4.973 4.740 0.000 0.000 0.271 125 N C 1.020 176.390 175.510 -0.232 0.000 1.226 125 N CA -1.011 52.126 53.050 0.145 0.000 0.980 125 N CB 0.810 39.342 38.487 0.074 0.000 1.206 125 N HN 0.578 nan 8.380 nan 0.000 0.558 126 R N -0.219 119.788 120.500 -0.822 0.000 2.170 126 R HA -0.047 4.293 4.340 0.000 0.000 0.242 126 R C 0.863 176.874 176.300 -0.481 0.000 1.145 126 R CA 1.421 56.797 56.100 -1.207 0.000 0.984 126 R CB -0.177 29.471 30.300 -1.086 0.000 0.869 126 R HN 0.629 nan 8.270 nan 0.000 0.455 127 S N -1.186 114.351 115.700 -0.270 0.000 2.562 127 S HA 0.134 4.604 4.470 0.000 0.000 0.221 127 S C 1.047 175.611 174.600 -0.061 0.000 0.975 127 S CA 0.676 58.797 58.200 -0.132 0.000 0.918 127 S CB 0.854 64.011 63.200 -0.071 0.000 0.772 127 S HN 0.722 nan 8.310 nan 0.000 0.531 128 G N 1.192 109.971 108.800 -0.036 0.000 2.176 128 G HA2 -0.228 3.733 3.960 0.000 0.000 0.232 128 G HA3 -0.228 3.733 3.960 0.000 0.000 0.232 128 G C 0.162 175.109 174.900 0.077 0.000 0.986 128 G CA 0.123 45.241 45.100 0.030 0.000 0.643 128 G HN 0.453 nan 8.290 nan 0.000 0.522 129 T N 3.215 117.823 114.554 0.090 0.000 2.834 129 T HA 0.484 4.834 4.350 0.000 0.000 0.298 129 T C 0.524 175.323 174.700 0.165 0.000 0.966 129 T CA -0.098 62.073 62.100 0.118 0.000 1.141 129 T CB 0.754 69.702 68.868 0.133 0.000 0.905 129 T HN 0.378 nan 8.240 nan 0.000 0.535 130 R N 3.322 123.915 120.500 0.154 0.000 2.312 130 R HA 0.360 4.700 4.340 0.000 0.000 0.311 130 R C -0.179 176.169 176.300 0.078 0.000 1.004 130 R CA -0.839 55.376 56.100 0.191 0.000 0.902 130 R CB 0.217 30.666 30.300 0.248 0.000 1.073 130 R HN 0.458 nan 8.270 nan 0.000 0.457 131 N N 2.165 120.957 118.700 0.153 0.000 2.426 131 N HA 0.100 4.840 4.740 0.000 0.000 0.275 131 N C -0.291 175.212 175.510 -0.011 0.000 1.019 131 N CA -0.200 52.907 53.050 0.095 0.000 0.941 131 N CB 1.021 39.639 38.487 0.219 0.000 1.123 131 N HN 0.430 nan 8.380 nan 0.000 0.486 132 K N 2.036 122.311 120.400 -0.208 0.000 2.437 132 K HA 0.046 4.366 4.320 0.000 0.000 0.205 132 K C 0.799 177.428 176.600 0.047 0.000 1.026 132 K CA 0.022 56.094 56.287 -0.358 0.000 1.153 132 K CB 0.457 32.573 32.500 -0.640 0.000 0.863 132 K HN 0.668 nan 8.250 nan 0.000 0.502 133 E N -0.249 120.049 120.200 0.164 0.000 2.371 133 E HA -0.094 4.256 4.350 0.000 0.000 0.194 133 E C -0.136 176.728 176.600 0.439 0.000 1.012 133 E CA 0.469 57.018 56.400 0.250 0.000 0.860 133 E CB 0.071 29.898 29.700 0.212 0.000 0.811 133 E HN 0.168 nan 8.360 nan 0.000 0.502 134 Y N -0.151 120.336 120.300 0.311 0.000 2.558 134 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 134 Y C -1.647 174.389 175.900 0.228 0.000 1.125 134 Y CA -1.474 56.813 58.100 0.313 0.000 1.039 134 Y CB 1.386 40.032 38.460 0.311 0.000 1.331 134 Y HN -0.102 nan 8.280 nan 0.000 0.456 135 L N 3.828 124.801 121.223 -0.418 0.000 2.360 135 L HA 0.243 4.583 4.340 0.000 0.000 0.276 135 L C 0.789 177.370 176.870 -0.482 0.000 1.121 135 L CA 0.409 55.031 54.840 -0.363 0.000 0.845 135 L CB 0.698 42.529 42.059 -0.381 0.000 1.143 135 L HN 0.770 nan 8.230 nan 0.000 0.452 136 T N 2.255 116.486 114.554 -0.538 0.000 2.939 136 T HA -0.022 4.329 4.350 0.000 0.000 0.319 136 T C 1.408 175.904 174.700 -0.339 0.000 1.082 136 T CA 0.416 62.031 62.100 -0.807 0.000 1.133 136 T CB 0.537 69.182 68.868 -0.373 0.000 1.019 136 T HN 0.502 nan 8.240 nan 0.000 0.548 137 V N 4.679 124.465 119.914 -0.213 0.000 2.867 137 V HA 0.070 4.190 4.120 0.000 0.000 0.260 137 V C 2.217 178.311 176.094 -0.001 0.000 1.099 137 V CA 2.491 64.732 62.300 -0.098 0.000 1.122 137 V CB -1.158 30.573 31.823 -0.153 0.000 0.708 137 V HN 1.064 nan 8.190 nan 0.000 0.490 138 G N 0.093 108.909 108.800 0.027 0.000 2.470 138 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 138 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 138 G C 1.306 176.135 174.900 -0.118 0.000 1.121 138 G CA 1.328 46.473 45.100 0.075 0.000 0.766 138 G HN 1.031 nan 8.290 nan 0.000 0.553 139 V N -2.668 117.128 119.914 -0.196 0.000 3.271 139 V HA 0.261 4.381 4.120 0.000 0.000 0.327 139 V C 1.334 177.359 176.094 -0.114 0.000 1.389 139 V CA 0.218 62.345 62.300 -0.288 0.000 1.156 139 V CB 0.352 31.996 31.823 -0.298 0.000 1.103 139 V HN -0.070 nan 8.190 nan 0.000 0.453 140 D N 3.018 123.384 120.400 -0.057 0.000 2.149 140 D HA -0.181 4.459 4.640 0.000 0.000 0.194 140 D C 1.183 177.451 176.300 -0.053 0.000 1.001 140 D CA 2.279 56.266 54.000 -0.022 0.000 0.849 140 D CB -0.164 40.681 40.800 0.075 0.000 0.939 140 D HN 0.703 nan 8.370 nan 0.000 0.449 141 N N 0.063 118.737 118.700 -0.044 0.000 2.338 141 N HA 0.071 4.811 4.740 0.000 0.000 0.251 141 N C -0.805 174.672 175.510 -0.056 0.000 1.199 141 N CA -0.148 52.879 53.050 -0.038 0.000 0.879 141 N CB 0.933 39.415 38.487 -0.010 0.000 1.159 141 N HN -0.072 nan 8.380 nan 0.000 0.514 142 E N 1.641 121.777 120.200 -0.106 0.000 2.109 142 E HA 0.161 4.511 4.350 0.000 0.000 0.278 142 E C -2.214 174.306 176.600 -0.134 0.000 0.954 142 E CA -2.064 54.241 56.400 -0.158 0.000 0.779 142 E CB 1.499 30.990 29.700 -0.349 0.000 1.093 142 E HN 0.127 nan 8.360 nan 0.000 0.401 143 P HA 0.103 nan 4.420 nan 0.000 0.225 143 P C 0.617 177.837 177.300 -0.133 0.000 1.768 143 P CA 0.175 63.237 63.100 -0.062 0.000 0.943 143 P CB -0.690 30.994 31.700 -0.027 0.000 1.936 144 I N -5.176 115.205 120.570 -0.315 0.000 3.956 144 I HA 0.313 4.483 4.170 0.000 0.000 0.333 144 I C -0.246 175.510 176.117 -0.601 0.000 1.302 144 I CA -0.346 60.672 61.300 -0.469 0.000 1.122 144 I CB -0.287 37.355 38.000 -0.597 0.000 1.013 144 I HN -0.264 nan 8.210 nan 0.000 0.405 145 F N 3.620 123.546 119.950 -0.040 0.000 2.395 145 F HA 0.446 4.972 4.527 -0.000 0.000 0.347 145 F C 0.423 176.303 175.800 0.134 0.000 1.157 145 F CA -0.802 57.229 58.000 0.052 0.000 1.272 145 F CB -0.725 38.370 39.000 0.158 0.000 1.607 145 F HN 0.147 nan 8.300 nan 0.000 0.571 146 H N 0.946 120.122 119.070 0.177 0.000 2.692 146 H HA -0.201 4.355 4.556 0.000 0.000 0.316 146 H C 1.537 176.904 175.328 0.065 0.000 1.176 146 H CA 0.852 56.955 56.048 0.093 0.000 1.142 146 H CB -1.129 28.669 29.762 0.059 0.000 1.475 146 H HN 0.925 nan 8.280 nan 0.000 0.423 147 G N -0.660 108.205 108.800 0.108 0.000 2.258 147 G HA2 -0.299 3.661 3.960 0.000 0.000 0.233 147 G HA3 -0.299 3.661 3.960 0.000 0.000 0.233 147 G C 0.519 175.469 174.900 0.084 0.000 1.006 147 G CA 0.346 45.493 45.100 0.077 0.000 0.620 147 G HN 0.544 nan 8.290 nan 0.000 0.511 148 R N 1.027 121.616 120.500 0.147 0.000 2.643 148 R HA 0.621 4.961 4.340 0.000 0.000 0.272 148 R C 0.710 177.115 176.300 0.175 0.000 0.995 148 R CA 0.139 56.324 56.100 0.142 0.000 1.032 148 R CB 1.042 31.441 30.300 0.165 0.000 1.126 148 R HN 0.377 nan 8.270 nan 0.000 0.505 149 T N -2.113 112.494 114.554 0.089 0.000 2.912 149 T HA 0.362 4.712 4.350 0.000 0.000 0.280 149 T C 1.267 175.951 174.700 -0.027 0.000 0.989 149 T CA -0.382 61.762 62.100 0.074 0.000 0.995 149 T CB 1.630 70.487 68.868 -0.018 0.000 1.077 149 T HN 0.581 nan 8.240 nan 0.000 0.531 150 A N 0.618 123.362 122.820 -0.126 0.000 1.902 150 A HA 0.041 4.361 4.320 0.000 0.000 0.217 150 A C 2.292 179.273 177.584 -1.005 0.000 1.181 150 A CA 1.297 52.942 52.037 -0.653 0.000 0.623 150 A CB -1.120 17.550 19.000 -0.551 0.000 0.818 150 A HN 0.872 nan 8.150 nan 0.000 0.443 151 I N -0.353 119.903 120.570 -0.523 0.000 2.361 151 I HA -0.256 3.914 4.170 0.000 0.000 0.251 151 I C 2.382 178.327 176.117 -0.286 0.000 1.133 151 I CA 1.505 62.591 61.300 -0.357 0.000 1.413 151 I CB -0.440 37.483 38.000 -0.129 0.000 1.073 151 I HN 0.460 nan 8.210 nan 0.000 0.424 152 E N 0.827 120.899 120.200 -0.213 0.000 2.150 152 E HA -0.168 4.182 4.350 0.000 0.000 0.193 152 E C 2.277 178.820 176.600 -0.094 0.000 0.985 152 E CA 1.050 57.393 56.400 -0.096 0.000 0.814 152 E CB -0.004 29.680 29.700 -0.028 0.000 0.752 152 E HN 0.518 nan 8.360 nan 0.000 0.466 153 I N 0.458 120.881 120.570 -0.244 0.000 2.202 153 I HA -0.271 3.899 4.170 0.000 0.000 0.242 153 I C 1.975 177.992 176.117 -0.167 0.000 1.091 153 I CA 1.047 62.245 61.300 -0.170 0.000 1.368 153 I CB -0.240 37.543 38.000 -0.362 0.000 1.058 153 I HN 0.105 nan 8.210 nan 0.000 0.410 154 Y N 0.059 120.074 120.300 -0.475 0.000 2.242 154 Y HA -0.189 4.361 4.550 -0.001 0.000 0.291 154 Y C 2.976 178.815 175.900 -0.102 0.000 1.137 154 Y CA 0.970 58.652 58.100 -0.697 0.000 1.181 154 Y CB -1.340 36.476 38.460 -1.073 0.000 0.989 154 Y HN 0.097 nan 8.280 nan 0.000 0.527 155 S N -0.093 115.647 115.700 0.066 0.000 2.348 155 S HA -0.179 4.291 4.470 0.000 0.000 0.221 155 S C 1.770 176.454 174.600 0.141 0.000 1.033 155 S CA 1.655 59.909 58.200 0.091 0.000 1.010 155 S CB -0.392 62.827 63.200 0.032 0.000 0.891 155 S HN 0.416 nan 8.310 nan 0.000 0.442 156 D N -0.323 120.181 120.400 0.173 0.000 2.149 156 D HA -0.114 4.526 4.640 0.000 0.000 0.198 156 D C 1.593 178.066 176.300 0.288 0.000 0.990 156 D CA 1.141 55.281 54.000 0.233 0.000 0.839 156 D CB -0.502 40.487 40.800 0.316 0.000 0.948 156 D HN 0.598 nan 8.370 nan 0.000 0.460 157 Y N 0.924 121.386 120.300 0.269 0.000 2.145 157 Y HA -0.190 4.360 4.550 -0.001 0.000 0.286 157 Y C 2.427 178.467 175.900 0.233 0.000 1.145 157 Y CA 1.575 59.858 58.100 0.305 0.000 1.148 157 Y CB -0.160 38.619 38.460 0.531 0.000 0.981 157 Y HN -0.127 nan 8.280 nan 0.000 0.507 158 M N -0.237 119.592 119.600 0.381 0.000 2.175 158 M HA -0.203 4.277 4.480 0.000 0.000 0.264 158 M C 2.065 178.276 176.300 -0.149 0.000 1.063 158 M CA 1.686 57.085 55.300 0.165 0.000 1.119 158 M CB -0.253 32.479 32.600 0.219 0.000 1.377 158 M HN 0.136 nan 8.290 nan 0.000 0.415 159 K N -0.290 120.037 120.400 -0.121 0.000 2.057 159 K HA -0.129 4.191 4.320 0.000 0.000 0.207 159 K C 2.266 178.747 176.600 -0.198 0.000 1.049 159 K CA 1.661 57.833 56.287 -0.193 0.000 0.931 159 K CB -0.334 32.117 32.500 -0.083 0.000 0.714 159 K HN 0.176 nan 8.250 nan 0.000 0.440 160 S N 0.558 116.160 115.700 -0.164 0.000 2.368 160 S HA -0.173 4.297 4.470 0.000 0.000 0.225 160 S C 1.774 176.087 174.600 -0.479 0.000 1.030 160 S CA 0.994 59.062 58.200 -0.219 0.000 0.999 160 S CB -0.315 62.686 63.200 -0.332 0.000 0.844 160 S HN 0.334 nan 8.310 nan 0.000 0.459 161 F N 3.113 122.632 119.950 -0.719 0.000 2.102 161 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 161 F C 2.583 178.024 175.800 -0.598 0.000 1.105 161 F CA 1.972 59.337 58.000 -1.058 0.000 1.239 161 F CB -0.508 38.108 39.000 -0.640 0.000 0.991 161 F HN 0.111 nan 8.300 nan 0.000 0.474 162 R N 1.068 121.397 120.500 -0.285 0.000 2.083 162 R HA -0.198 4.142 4.340 0.000 0.000 0.237 162 R C 2.012 178.137 176.300 -0.291 0.000 1.137 162 R CA 2.418 58.363 56.100 -0.257 0.000 0.951 162 R CB -0.715 29.304 30.300 -0.468 0.000 0.851 162 R HN 0.488 nan 8.270 nan 0.000 0.434 163 E N -0.231 119.790 120.200 -0.299 0.000 2.072 163 E HA -0.070 4.280 4.350 0.000 0.000 0.190 163 E C 1.807 178.245 176.600 -0.270 0.000 0.982 163 E CA 0.757 57.020 56.400 -0.228 0.000 0.803 163 E CB -0.118 29.487 29.700 -0.158 0.000 0.755 163 E HN 0.411 nan 8.360 nan 0.000 0.453 164 N N 0.133 118.585 118.700 -0.414 0.000 2.457 164 N HA -0.020 4.720 4.740 0.000 0.000 0.180 164 N C 0.928 176.188 175.510 -0.416 0.000 1.050 164 N CA 0.758 53.562 53.050 -0.409 0.000 0.906 164 N CB 0.271 38.406 38.487 -0.586 0.000 0.968 164 N HN 0.167 nan 8.380 nan 0.000 0.445 165 M N 0.230 119.505 119.600 -0.541 0.000 2.484 165 M HA 0.145 4.625 4.480 0.000 0.000 0.307 165 M C 1.605 177.771 176.300 -0.224 0.000 1.149 165 M CA 0.045 55.117 55.300 -0.380 0.000 0.972 165 M CB -0.421 31.720 32.600 -0.765 0.000 1.400 165 M HN -0.024 nan 8.290 nan 0.000 0.508 166 S N 1.490 117.057 115.700 -0.221 0.000 2.374 166 S HA -0.205 4.265 4.470 0.000 0.000 0.227 166 S C 1.444 175.965 174.600 -0.132 0.000 1.037 166 S CA 1.917 60.032 58.200 -0.142 0.000 1.024 166 S CB -0.600 62.522 63.200 -0.130 0.000 0.861 166 S HN 0.577 nan 8.310 nan 0.000 0.456 167 D N 1.083 121.350 120.400 -0.222 0.000 2.144 167 D HA -0.136 4.504 4.640 0.000 0.000 0.199 167 D C 1.561 177.701 176.300 -0.266 0.000 0.984 167 D CA 0.892 54.722 54.000 -0.283 0.000 0.834 167 D CB -0.793 39.757 40.800 -0.418 0.000 0.955 167 D HN 0.496 nan 8.370 nan 0.000 0.465 168 F N 0.715 120.621 119.950 -0.073 0.000 2.206 168 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 168 F C 2.558 178.342 175.800 -0.027 0.000 1.090 168 F CA 0.331 58.303 58.000 -0.046 0.000 1.323 168 F CB -0.558 38.404 39.000 -0.063 0.000 1.028 168 F HN -0.096 nan 8.300 nan 0.000 0.492 169 L N -0.306 120.991 121.223 0.124 0.000 2.056 169 L HA -0.186 4.154 4.340 0.000 0.000 0.207 169 L C 2.269 179.176 176.870 0.062 0.000 1.078 169 L CA 1.432 56.328 54.840 0.093 0.000 0.749 169 L CB -0.542 41.567 42.059 0.083 0.000 0.901 169 L HN 0.132 nan 8.230 nan 0.000 0.433 170 E N -0.434 119.780 120.200 0.024 0.000 2.150 170 E HA -0.164 4.186 4.350 0.000 0.000 0.193 170 E C 2.113 178.725 176.600 0.020 0.000 0.985 170 E CA 1.342 57.748 56.400 0.010 0.000 0.814 170 E CB -0.004 29.684 29.700 -0.021 0.000 0.752 170 E HN 0.490 nan 8.360 nan 0.000 0.466 171 S N -0.658 115.062 115.700 0.033 0.000 2.607 171 S HA 0.106 4.576 4.470 0.000 0.000 0.224 171 S C 1.581 176.225 174.600 0.073 0.000 0.969 171 S CA 0.383 58.613 58.200 0.049 0.000 0.927 171 S CB 0.315 63.554 63.200 0.064 0.000 0.772 171 S HN 0.354 nan 8.310 nan 0.000 0.533 172 G N 0.754 109.601 108.800 0.078 0.000 2.136 172 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 172 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 172 G C 0.397 175.358 174.900 0.102 0.000 0.989 172 G CA 0.393 45.541 45.100 0.080 0.000 0.682 172 G HN 0.607 nan 8.290 nan 0.000 0.522 173 L N 0.285 121.585 121.223 0.129 0.000 2.027 173 L HA 0.397 4.737 4.340 0.000 0.000 0.206 173 L C 1.592 178.522 176.870 0.099 0.000 1.074 173 L CA 1.412 56.327 54.840 0.126 0.000 0.745 173 L CB -0.036 42.115 42.059 0.154 0.000 0.898 173 L HN 0.378 nan 8.230 nan 0.000 0.433 174 I N 0.207 120.836 120.570 0.098 0.000 2.352 174 I HA 0.017 4.187 4.170 0.000 0.000 0.290 174 I C 0.752 176.905 176.117 0.059 0.000 1.036 174 I CA -0.093 61.252 61.300 0.076 0.000 1.336 174 I CB 1.201 39.260 38.000 0.098 0.000 1.407 174 I HN 0.186 nan 8.210 nan 0.000 0.497 175 I N 4.018 124.618 120.570 0.050 0.000 3.039 175 I HA 0.093 4.263 4.170 0.000 0.000 0.270 175 I C 0.282 176.412 176.117 0.023 0.000 1.150 175 I CA 1.131 62.465 61.300 0.057 0.000 1.448 175 I CB 0.134 38.192 38.000 0.096 0.000 1.197 175 I HN 0.481 nan 8.210 nan 0.000 0.450 176 D N 0.144 120.541 120.400 -0.005 0.000 2.619 176 D HA 0.439 5.079 4.640 0.000 0.000 0.241 176 D C -0.674 175.576 176.300 -0.083 0.000 1.087 176 D CA -0.219 53.761 54.000 -0.033 0.000 0.851 176 D CB 2.591 43.428 40.800 0.062 0.000 1.474 176 D HN -0.244 nan 8.370 nan 0.000 0.478 177 I N 2.584 123.020 120.570 -0.222 0.000 2.390 177 I HA 0.199 4.369 4.170 0.000 0.000 0.283 177 I C -0.677 175.281 176.117 -0.265 0.000 1.016 177 I CA -0.513 60.598 61.300 -0.315 0.000 1.151 177 I CB 0.228 37.826 38.000 -0.670 0.000 1.293 177 I HN 0.231 nan 8.210 nan 0.000 0.458 178 Y N 5.141 125.311 120.300 -0.217 0.000 2.336 178 Y HA 0.307 4.858 4.550 0.000 0.000 0.335 178 Y C 0.656 176.461 175.900 -0.159 0.000 1.046 178 Y CA -0.521 57.484 58.100 -0.159 0.000 1.198 178 Y CB 1.608 39.983 38.460 -0.142 0.000 1.182 178 Y HN 0.401 nan 8.280 nan 0.000 0.502 179 V N 2.263 122.155 119.914 -0.036 0.000 2.328 179 V HA 0.727 4.847 4.120 0.000 0.000 0.278 179 V C 0.424 176.530 176.094 0.021 0.000 1.021 179 V CA -0.772 61.525 62.300 -0.005 0.000 0.838 179 V CB 0.662 32.480 31.823 -0.008 0.000 0.999 179 V HN 0.870 nan 8.190 nan 0.000 0.447 180 G N 4.169 112.991 108.800 0.038 0.000 2.380 180 G HA2 0.403 4.363 3.960 0.000 0.000 0.242 180 G HA3 0.403 4.363 3.960 0.000 0.000 0.242 180 G C 0.037 174.979 174.900 0.070 0.000 1.298 180 G CA -0.295 44.844 45.100 0.064 0.000 0.878 180 G HN 0.782 nan 8.290 nan 0.000 0.542 181 L N 1.718 122.917 121.223 -0.039 0.000 3.135 181 L HA 0.455 4.795 4.340 0.000 0.000 0.279 181 L C 1.158 177.851 176.870 -0.296 0.000 1.200 181 L CA 0.718 55.543 54.840 -0.025 0.000 1.016 181 L CB -0.043 42.007 42.059 -0.014 0.000 1.391 181 L HN 0.944 nan 8.230 nan 0.000 0.588 182 G N -1.503 106.842 108.800 -0.759 0.000 2.360 182 G HA2 0.252 4.212 3.960 0.000 0.000 0.276 182 G HA3 0.252 4.212 3.960 0.000 0.000 0.276 182 G C -3.080 171.340 174.900 -0.798 0.000 1.256 182 G CA -0.649 43.584 45.100 -1.445 0.000 0.890 182 G HN -0.262 nan 8.290 nan 0.000 0.486 183 P HA 0.331 nan 4.420 nan 0.000 0.263 183 P C 0.687 177.783 177.300 -0.340 0.000 1.175 183 P CA 1.946 64.907 63.100 -0.231 0.000 0.761 183 P CB 0.986 32.566 31.700 -0.200 0.000 0.794 184 A N 3.699 126.304 122.820 -0.358 0.000 2.790 184 A HA -0.123 4.197 4.320 0.000 0.000 0.277 184 A C 1.605 178.757 177.584 -0.720 0.000 1.435 184 A CA 1.570 53.364 52.037 -0.404 0.000 0.877 184 A CB -2.424 16.504 19.000 -0.121 0.000 1.007 184 A HN 1.074 nan 8.150 nan 0.000 0.613 185 G N -2.176 105.921 108.800 -1.172 0.000 2.168 185 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 185 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 185 G C -0.151 174.595 174.900 -0.257 0.000 0.977 185 G CA 1.077 45.827 45.100 -0.584 0.000 0.659 185 G HN 1.244 nan 8.290 nan 0.000 0.533 186 E N -0.712 119.341 120.200 -0.246 0.000 2.242 186 E HA 0.547 4.897 4.350 0.000 0.000 0.275 186 E C -0.021 176.505 176.600 -0.123 0.000 1.002 186 E CA -1.090 55.248 56.400 -0.104 0.000 0.841 186 E CB 1.674 31.355 29.700 -0.032 0.000 1.109 186 E HN 0.147 nan 8.360 nan 0.000 0.394 187 L N 4.560 125.773 121.223 -0.017 0.000 2.448 187 L HA 0.149 4.489 4.340 0.000 0.000 0.278 187 L C -0.357 176.484 176.870 -0.048 0.000 1.201 187 L CA 0.780 55.604 54.840 -0.027 0.000 1.036 187 L CB -1.028 41.066 42.059 0.060 0.000 1.325 187 L HN 0.554 nan 8.230 nan 0.000 0.441 188 R N 1.919 122.262 120.500 -0.261 0.000 2.752 188 R HA 0.373 4.713 4.340 0.000 0.000 0.277 188 R C -1.543 174.445 176.300 -0.520 0.000 1.024 188 R CA -1.015 54.843 56.100 -0.403 0.000 0.866 188 R CB 0.458 30.605 30.300 -0.254 0.000 1.278 188 R HN 0.097 nan 8.270 nan 0.000 0.473 189 Y N 0.564 120.602 120.300 -0.436 0.000 2.354 189 Y HA 0.375 4.925 4.550 -0.000 0.000 0.322 189 Y C -1.629 174.017 175.900 -0.424 0.000 1.253 189 Y CA -2.212 55.569 58.100 -0.532 0.000 1.272 189 Y CB 1.197 39.400 38.460 -0.428 0.000 1.255 189 Y HN 0.406 nan 8.280 nan 0.000 0.500 190 P HA 0.040 nan 4.420 nan 0.000 0.220 190 P C 0.111 177.311 177.300 -0.166 0.000 1.806 190 P CA 0.085 63.032 63.100 -0.256 0.000 0.976 190 P CB -0.073 31.558 31.700 -0.115 0.000 1.952 191 S N 0.213 115.841 115.700 -0.121 0.000 2.481 191 S HA -0.121 4.349 4.470 0.000 0.000 0.231 191 S C 0.710 175.348 174.600 0.062 0.000 0.996 191 S CA 0.228 58.463 58.200 0.059 0.000 0.942 191 S CB -1.034 62.227 63.200 0.102 0.000 0.768 191 S HN 0.401 nan 8.310 nan 0.000 0.520 192 Y N 0.344 120.444 120.300 -0.334 0.000 2.658 192 Y HA 0.640 5.190 4.550 0.000 0.000 0.362 192 Y C -3.204 172.352 175.900 -0.573 0.000 1.017 192 Y CA -4.054 53.519 58.100 -0.878 0.000 1.134 192 Y CB -0.034 37.373 38.460 -1.755 0.000 1.144 192 Y HN 0.000 nan 8.280 nan 0.000 0.655 193 P HA 0.152 nan 4.420 nan 0.000 0.287 193 P C 0.038 177.328 177.300 -0.016 0.000 1.307 193 P CA 0.022 62.998 63.100 -0.207 0.000 0.777 193 P CB 1.980 33.547 31.700 -0.222 0.000 0.883 194 Q N 1.940 121.813 119.800 0.123 0.000 2.124 194 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 194 Q C 2.096 178.131 176.000 0.058 0.000 0.977 194 Q CA 2.159 58.073 55.803 0.185 0.000 0.850 194 Q CB -0.205 28.643 28.738 0.182 0.000 0.901 194 Q HN 0.606 nan 8.270 nan 0.000 0.429 195 S N 0.231 115.940 115.700 0.014 0.000 2.440 195 S HA -0.193 4.277 4.470 0.000 0.000 0.238 195 S C 1.457 176.046 174.600 -0.018 0.000 1.010 195 S CA 1.048 59.246 58.200 -0.003 0.000 0.972 195 S CB -0.091 63.104 63.200 -0.009 0.000 0.774 195 S HN 0.379 nan 8.310 nan 0.000 0.501 196 Q N 0.303 120.065 119.800 -0.064 0.000 2.220 196 Q HA 0.387 4.727 4.340 0.000 0.000 0.205 196 Q C 1.012 176.978 176.000 -0.057 0.000 0.865 196 Q CA 0.193 55.951 55.803 -0.075 0.000 0.960 196 Q CB 0.681 29.324 28.738 -0.157 0.000 1.097 196 Q HN 0.755 nan 8.270 nan 0.000 0.493 197 G N 0.910 109.698 108.800 -0.020 0.000 2.159 197 G HA2 -0.254 3.706 3.960 0.000 0.000 0.227 197 G HA3 -0.254 3.706 3.960 0.000 0.000 0.227 197 G C -0.344 174.580 174.900 0.040 0.000 0.986 197 G CA -0.215 44.894 45.100 0.015 0.000 0.651 197 G HN 0.451 nan 8.290 nan 0.000 0.523 198 W N 1.826 123.037 121.300 -0.149 0.000 2.158 198 W HA 0.584 5.244 4.660 -0.001 0.000 0.339 198 W C 0.194 176.714 176.519 0.002 0.000 1.294 198 W CA 0.299 57.608 57.345 -0.060 0.000 1.231 198 W CB 0.505 29.917 29.460 -0.080 0.000 1.143 198 W HN 0.224 nan 8.180 nan 0.000 0.571 199 E N 5.457 124.945 120.200 -1.187 0.000 2.308 199 E HA 0.141 4.491 4.350 0.000 0.000 0.275 199 E C -1.498 174.166 176.600 -1.560 0.000 0.890 199 E CA -1.234 54.453 56.400 -1.189 0.000 0.754 199 E CB 1.730 31.121 29.700 -0.515 0.000 1.207 199 E HN 0.340 nan 8.360 nan 0.000 0.426 200 F N 5.187 124.193 119.950 -1.573 0.000 2.607 200 F HA 0.117 4.644 4.527 -0.000 0.000 0.374 200 F C -1.541 173.896 175.800 -0.605 0.000 1.104 200 F CA -1.058 56.307 58.000 -1.058 0.000 1.296 200 F CB 0.753 39.291 39.000 -0.770 0.000 1.085 200 F HN 0.240 nan 8.300 nan 0.000 0.584 201 P HA 0.234 nan 4.420 nan 0.000 0.223 201 P C -0.108 177.095 177.300 -0.162 0.000 1.878 201 P CA -0.235 62.078 63.100 -1.312 0.000 1.038 201 P CB 0.148 30.861 31.700 -1.646 0.000 1.774 202 G N 1.428 110.197 108.800 -0.052 0.000 2.484 202 G HA2 0.074 4.034 3.960 0.000 0.000 0.235 202 G HA3 0.074 4.034 3.960 0.000 0.000 0.235 202 G C 1.182 176.539 174.900 0.761 0.000 1.282 202 G CA -0.549 44.765 45.100 0.357 0.000 0.857 202 G HN 0.409 nan 8.290 nan 0.000 0.571 203 I N 0.311 121.137 120.570 0.427 0.000 2.676 203 I HA 0.295 4.465 4.170 0.000 0.000 0.259 203 I C 1.225 177.452 176.117 0.183 0.000 1.194 203 I CA 0.594 62.001 61.300 0.179 0.000 1.473 203 I CB -0.778 37.031 38.000 -0.319 0.000 1.096 203 I HN 0.972 nan 8.210 nan 0.000 0.443 204 G N 1.257 110.267 108.800 0.351 0.000 2.728 204 G HA2 -0.164 3.796 3.960 0.000 0.000 0.294 204 G HA3 -0.164 3.796 3.960 0.000 0.000 0.294 204 G C -0.824 174.096 174.900 0.034 0.000 1.342 204 G CA -0.359 44.923 45.100 0.303 0.000 0.866 204 G HN 0.559 nan 8.290 nan 0.000 0.534 205 E N -1.130 119.055 120.200 -0.026 0.000 2.340 205 E HA 0.545 4.895 4.350 0.000 0.000 0.273 205 E C -0.743 175.748 176.600 -0.182 0.000 0.891 205 E CA -0.870 55.363 56.400 -0.278 0.000 0.757 205 E CB 1.529 30.884 29.700 -0.576 0.000 1.231 205 E HN 0.325 nan 8.360 nan 0.000 0.439 206 F N 1.572 121.483 119.950 -0.065 0.000 2.563 206 F HA 0.024 4.551 4.527 -0.000 0.000 0.363 206 F C 1.242 177.077 175.800 0.057 0.000 1.123 206 F CA 0.211 58.133 58.000 -0.130 0.000 1.307 206 F CB 0.499 39.296 39.000 -0.338 0.000 1.115 206 F HN 0.202 nan 8.300 nan 0.000 0.592 207 Q N 2.882 122.821 119.800 0.231 0.000 2.462 207 Q HA 0.207 4.547 4.340 0.000 0.000 0.395 207 Q C -0.118 176.065 176.000 0.305 0.000 0.911 207 Q CA 0.018 55.982 55.803 0.269 0.000 1.112 207 Q CB 0.769 29.582 28.738 0.124 0.000 1.350 207 Q HN 0.794 nan 8.270 nan 0.000 0.407 208 C N -2.374 117.025 119.300 0.165 0.000 2.741 208 C HA 0.461 4.921 4.460 0.000 0.000 0.267 208 C C 0.620 175.548 174.990 -0.103 0.000 1.549 208 C CA -0.663 58.432 59.018 0.128 0.000 1.772 208 C CB -1.574 26.272 27.740 0.176 0.000 2.962 208 C HN 0.373 nan 8.230 nan 0.000 0.514 209 Y N 1.872 122.307 120.300 0.224 0.000 2.485 209 Y HA 0.186 4.736 4.550 -0.000 0.000 0.260 209 Y C 1.010 177.015 175.900 0.174 0.000 1.173 209 Y CA -0.481 57.711 58.100 0.154 0.000 1.252 209 Y CB -0.304 38.209 38.460 0.088 0.000 1.123 209 Y HN 0.546 nan 8.280 nan 0.000 0.524 210 D N -0.028 120.568 120.400 0.328 0.000 2.357 210 D HA 0.009 4.649 4.640 0.000 0.000 0.242 210 D C 1.263 177.672 176.300 0.182 0.000 1.153 210 D CA -0.470 53.693 54.000 0.272 0.000 0.918 210 D CB 0.830 41.822 40.800 0.321 0.000 1.181 210 D HN 0.255 nan 8.370 nan 0.000 0.435 211 K N 0.281 120.708 120.400 0.046 0.000 2.211 211 K HA -0.269 4.051 4.320 0.000 0.000 0.204 211 K C 1.081 177.606 176.600 -0.126 0.000 1.047 211 K CA 1.115 57.344 56.287 -0.095 0.000 0.935 211 K CB -0.439 31.909 32.500 -0.255 0.000 0.728 211 K HN 0.541 nan 8.250 nan 0.000 0.452 212 Y N 1.420 121.800 120.300 0.134 0.000 2.206 212 Y HA 0.006 4.556 4.550 -0.000 0.000 0.292 212 Y C 2.221 178.248 175.900 0.213 0.000 1.123 212 Y CA 0.821 59.005 58.100 0.139 0.000 1.142 212 Y CB -0.242 38.280 38.460 0.103 0.000 1.006 212 Y HN -0.096 nan 8.280 nan 0.000 0.518 213 L N -0.009 121.460 121.223 0.410 0.000 2.093 213 L HA -0.191 4.149 4.340 0.000 0.000 0.208 213 L C 2.466 179.612 176.870 0.461 0.000 1.085 213 L CA 1.383 56.522 54.840 0.498 0.000 0.755 213 L CB -0.416 41.947 42.059 0.507 0.000 0.904 213 L HN 0.174 nan 8.230 nan 0.000 0.435 214 K N 0.462 121.026 120.400 0.273 0.000 2.097 214 K HA -0.166 4.154 4.320 0.000 0.000 0.206 214 K C 2.117 178.829 176.600 0.186 0.000 1.049 214 K CA 1.282 57.676 56.287 0.178 0.000 0.933 214 K CB -0.015 32.556 32.500 0.119 0.000 0.717 214 K HN 0.254 nan 8.250 nan 0.000 0.442 215 A N 1.002 123.923 122.820 0.168 0.000 1.930 215 A HA -0.191 4.129 4.320 0.000 0.000 0.217 215 A C 1.784 179.469 177.584 0.167 0.000 1.175 215 A CA 1.994 54.110 52.037 0.131 0.000 0.627 215 A CB -0.645 18.415 19.000 0.100 0.000 0.815 215 A HN 0.540 nan 8.150 nan 0.000 0.443 216 D N -1.473 119.092 120.400 0.275 0.000 2.117 216 D HA -0.166 4.474 4.640 0.000 0.000 0.197 216 D C 1.625 178.085 176.300 0.267 0.000 0.987 216 D CA 1.405 55.609 54.000 0.340 0.000 0.829 216 D CB -0.230 40.884 40.800 0.523 0.000 0.961 216 D HN 0.351 nan 8.370 nan 0.000 0.460 217 F N 1.409 121.339 119.950 -0.033 0.000 2.102 217 F HA -0.063 4.464 4.527 0.000 0.000 0.298 217 F C 1.958 177.627 175.800 -0.217 0.000 1.105 217 F CA 1.414 59.078 58.000 -0.560 0.000 1.239 217 F CB -0.106 38.341 39.000 -0.921 0.000 0.991 217 F HN -0.144 nan 8.300 nan 0.000 0.474 218 K N 0.116 120.416 120.400 -0.167 0.000 2.148 218 K HA -0.081 4.239 4.320 0.000 0.000 0.204 218 K C 2.264 178.753 176.600 -0.185 0.000 1.050 218 K CA 1.024 57.184 56.287 -0.211 0.000 0.942 218 K CB -0.500 31.982 32.500 -0.029 0.000 0.724 218 K HN 0.368 nan 8.250 nan 0.000 0.446 219 A N 1.647 124.417 122.820 -0.084 0.000 1.898 219 A HA -0.057 4.263 4.320 0.000 0.000 0.216 219 A C 2.398 179.945 177.584 -0.062 0.000 1.181 219 A CA 1.660 53.671 52.037 -0.043 0.000 0.620 219 A CB -0.524 18.496 19.000 0.032 0.000 0.819 219 A HN 0.301 nan 8.150 nan 0.000 0.442 220 A N 0.083 122.872 122.820 -0.051 0.000 1.877 220 A HA -0.029 4.291 4.320 0.000 0.000 0.216 220 A C 2.306 179.844 177.584 -0.076 0.000 1.186 220 A CA 2.251 54.314 52.037 0.044 0.000 0.620 220 A CB -1.288 17.818 19.000 0.176 0.000 0.822 220 A HN 1.138 nan 8.150 nan 0.000 0.443 221 V N -2.497 117.207 119.914 -0.350 0.000 2.626 221 V HA -0.004 4.116 4.120 0.000 0.000 0.252 221 V C 2.452 178.283 176.094 -0.437 0.000 1.067 221 V CA 1.714 63.700 62.300 -0.524 0.000 1.081 221 V CB -1.411 30.083 31.823 -0.548 0.000 0.686 221 V HN 0.499 nan 8.190 nan 0.000 0.468 222 A N 0.788 123.428 122.820 -0.300 0.000 1.898 222 A HA -0.071 4.249 4.320 0.000 0.000 0.216 222 A C 2.413 179.865 177.584 -0.220 0.000 1.181 222 A CA 1.562 53.450 52.037 -0.248 0.000 0.620 222 A CB -0.538 18.363 19.000 -0.166 0.000 0.819 222 A HN 0.533 nan 8.150 nan 0.000 0.442 223 R N -0.527 119.882 120.500 -0.152 0.000 2.237 223 R HA 0.019 4.359 4.340 0.000 0.000 0.219 223 R C 1.843 178.065 176.300 -0.130 0.000 1.080 223 R CA 0.847 56.888 56.100 -0.099 0.000 0.995 223 R CB -0.262 30.028 30.300 -0.016 0.000 0.875 223 R HN 0.484 nan 8.270 nan 0.000 0.462 224 A N 0.013 122.699 122.820 -0.224 0.000 2.275 224 A HA 0.254 4.574 4.320 0.000 0.000 0.212 224 A C 1.301 178.643 177.584 -0.403 0.000 1.201 224 A CA 0.648 52.523 52.037 -0.269 0.000 0.843 224 A CB 0.172 18.891 19.000 -0.468 0.000 0.873 224 A HN 0.390 nan 8.150 nan 0.000 0.492 225 G N -1.018 107.508 108.800 -0.457 0.000 2.132 225 G HA2 -0.189 3.771 3.960 0.000 0.000 0.234 225 G HA3 -0.189 3.771 3.960 0.000 0.000 0.234 225 G C -0.053 174.256 174.900 -0.986 0.000 0.989 225 G CA 0.279 45.013 45.100 -0.610 0.000 0.676 225 G HN 0.669 nan 8.290 nan 0.000 0.522 226 H N -0.412 118.216 119.070 -0.737 0.000 2.439 226 H HA 0.205 4.761 4.556 -0.000 0.000 0.228 226 H C -1.822 173.080 175.328 -0.709 0.000 1.423 226 H CA -0.578 54.875 56.048 -0.992 0.000 1.386 226 H CB 1.547 29.982 29.762 -2.211 0.000 1.641 226 H HN 0.262 nan 8.280 nan 0.000 0.508 227 P HA -0.156 nan 4.420 nan 0.000 0.225 227 P C 1.313 178.537 177.300 -0.126 0.000 1.148 227 P CA 1.004 63.971 63.100 -0.223 0.000 0.779 227 P CB 0.451 32.044 31.700 -0.178 0.000 0.780 228 E N -1.295 118.838 120.200 -0.111 0.000 2.358 228 E HA -0.125 4.225 4.350 0.000 0.000 0.195 228 E C 0.267 176.960 176.600 0.156 0.000 1.010 228 E CA 0.134 56.540 56.400 0.009 0.000 0.856 228 E CB -0.795 28.916 29.700 0.018 0.000 0.795 228 E HN 0.162 nan 8.360 nan 0.000 0.504 229 W N 2.414 123.683 121.300 -0.052 0.000 2.223 229 W HA 0.159 4.819 4.660 -0.000 0.000 0.334 229 W C 0.853 177.410 176.519 0.064 0.000 1.334 229 W CA -0.330 56.998 57.345 -0.029 0.000 1.246 229 W CB 0.240 29.643 29.460 -0.094 0.000 1.184 229 W HN -0.045 nan 8.180 nan 0.000 0.563 230 E N 1.595 121.973 120.200 0.298 0.000 2.339 230 E HA 0.348 4.699 4.350 0.000 0.000 0.262 230 E C -0.179 176.449 176.600 0.045 0.000 0.934 230 E CA -1.155 55.376 56.400 0.219 0.000 0.802 230 E CB 1.915 31.662 29.700 0.079 0.000 1.275 230 E HN -0.032 nan 8.360 nan 0.000 0.427 231 L N 1.632 122.750 121.223 -0.175 0.000 2.482 231 L HA 0.178 4.518 4.340 0.000 0.000 0.273 231 L C -1.927 174.623 176.870 -0.535 0.000 1.228 231 L CA -1.290 53.159 54.840 -0.652 0.000 0.827 231 L CB -1.068 40.636 42.059 -0.592 0.000 1.099 231 L HN 0.178 nan 8.230 nan 0.000 0.494 232 P HA 0.008 nan 4.420 nan 0.000 0.261 232 P C -0.445 176.677 177.300 -0.298 0.000 1.183 232 P CA 0.287 62.987 63.100 -0.667 0.000 0.761 232 P CB 0.332 31.317 31.700 -1.192 0.000 0.785 233 D N 0.349 120.630 120.400 -0.198 0.000 2.500 233 D HA 0.007 4.647 4.640 0.000 0.000 0.217 233 D C 0.043 176.284 176.300 -0.098 0.000 1.159 233 D CA -0.134 53.791 54.000 -0.124 0.000 0.828 233 D CB -0.122 40.625 40.800 -0.088 0.000 1.039 233 D HN 0.226 nan 8.370 nan 0.000 0.512 234 D N 0.040 120.387 120.400 -0.088 0.000 2.650 234 D HA 0.252 4.892 4.640 0.000 0.000 0.265 234 D C 1.036 177.330 176.300 -0.009 0.000 1.339 234 D CA -0.415 53.565 54.000 -0.033 0.000 0.816 234 D CB 0.077 40.878 40.800 0.001 0.000 1.091 234 D HN 0.167 nan 8.370 nan 0.000 0.483 235 A N 0.283 123.050 122.820 -0.089 0.000 2.251 235 A HA 0.589 4.909 4.320 0.000 0.000 0.209 235 A C 1.454 179.049 177.584 0.018 0.000 1.187 235 A CA 0.607 52.597 52.037 -0.078 0.000 0.823 235 A CB -0.457 18.422 19.000 -0.202 0.000 0.846 235 A HN 0.680 nan 8.150 nan 0.000 0.486 236 G N -0.445 108.339 108.800 -0.026 0.000 2.584 236 G HA2 -0.130 3.830 3.960 0.000 0.000 0.229 236 G HA3 -0.130 3.830 3.960 0.000 0.000 0.229 236 G C -0.516 174.331 174.900 -0.087 0.000 1.320 236 G CA -0.111 44.970 45.100 -0.030 0.000 0.891 236 G HN 0.423 nan 8.290 nan 0.000 0.573 237 K N -0.941 119.419 120.400 -0.066 0.000 2.350 237 K HA 0.539 4.859 4.320 0.000 0.000 0.241 237 K C 1.028 177.621 176.600 -0.011 0.000 0.994 237 K CA -0.894 55.333 56.287 -0.100 0.000 0.839 237 K CB 1.233 33.717 32.500 -0.026 0.000 1.244 237 K HN 0.437 nan 8.250 nan 0.000 0.443 238 Y N 1.149 121.509 120.300 0.101 0.000 2.062 238 Y HA -0.295 4.256 4.550 0.000 0.000 0.273 238 Y C 1.452 177.514 175.900 0.269 0.000 1.206 238 Y CA 2.085 60.318 58.100 0.221 0.000 1.125 238 Y CB -0.546 38.082 38.460 0.281 0.000 0.951 238 Y HN 0.648 nan 8.280 nan 0.000 0.501 239 N N -0.114 118.771 118.700 0.309 0.000 2.313 239 N HA -0.007 4.733 4.740 0.000 0.000 0.207 239 N C -0.402 175.163 175.510 0.092 0.000 1.141 239 N CA -0.311 52.828 53.050 0.149 0.000 0.830 239 N CB 0.144 38.662 38.487 0.051 0.000 1.008 239 N HN 0.238 nan 8.380 nan 0.000 0.481 240 D N 0.419 120.869 120.400 0.083 0.000 2.398 240 D HA 0.185 4.825 4.640 0.000 0.000 0.247 240 D C -0.023 176.265 176.300 -0.020 0.000 1.227 240 D CA 0.064 54.077 54.000 0.021 0.000 0.980 240 D CB 1.717 42.515 40.800 -0.003 0.000 1.106 240 D HN -0.252 nan 8.370 nan 0.000 0.493 241 V N 2.192 122.056 119.914 -0.083 0.000 2.581 241 V HA 0.156 4.276 4.120 0.000 0.000 0.303 241 V C -1.245 174.628 176.094 -0.368 0.000 1.041 241 V CA -1.419 60.739 62.300 -0.238 0.000 0.907 241 V CB 2.046 33.833 31.823 -0.060 0.000 0.994 241 V HN 0.448 nan 8.190 nan 0.000 0.442 242 P HA -0.239 nan 4.420 nan 0.000 0.216 242 P C 1.168 178.364 177.300 -0.173 0.000 1.154 242 P CA 1.656 64.474 63.100 -0.470 0.000 0.865 242 P CB 0.211 31.476 31.700 -0.724 0.000 0.789 243 E N 0.752 120.852 120.200 -0.167 0.000 2.268 243 E HA -0.104 4.246 4.350 0.000 0.000 0.195 243 E C 1.495 178.083 176.600 -0.020 0.000 0.995 243 E CA 1.415 57.783 56.400 -0.053 0.000 0.836 243 E CB -0.987 28.695 29.700 -0.029 0.000 0.763 243 E HN 0.365 nan 8.360 nan 0.000 0.491 244 S N 0.504 116.184 115.700 -0.032 0.000 2.660 244 S HA 0.056 4.526 4.470 0.000 0.000 0.227 244 S C 0.638 175.244 174.600 0.011 0.000 0.948 244 S CA -0.016 58.179 58.200 -0.008 0.000 0.948 244 S CB -0.425 62.768 63.200 -0.011 0.000 0.779 244 S HN 0.342 nan 8.310 nan 0.000 0.487 245 T N -3.456 111.120 114.554 0.036 0.000 2.907 245 T HA 0.702 5.052 4.350 0.000 0.000 0.292 245 T C 1.134 175.880 174.700 0.076 0.000 1.043 245 T CA -0.246 61.897 62.100 0.072 0.000 1.003 245 T CB 1.386 70.348 68.868 0.156 0.000 1.084 245 T HN 0.048 nan 8.240 nan 0.000 0.483 246 G N 0.185 109.021 108.800 0.059 0.000 2.464 246 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 246 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 246 G C 0.938 175.863 174.900 0.042 0.000 1.138 246 G CA 0.005 45.129 45.100 0.039 0.000 0.793 246 G HN 0.689 nan 8.290 nan 0.000 0.539 247 F N 0.309 120.181 119.950 -0.131 0.000 2.163 247 F HA 0.210 4.738 4.527 0.000 0.000 0.297 247 F C 1.597 177.236 175.800 -0.267 0.000 1.094 247 F CA 0.890 58.724 58.000 -0.278 0.000 1.290 247 F CB 0.217 38.903 39.000 -0.523 0.000 1.017 247 F HN 0.098 nan 8.300 nan 0.000 0.483 248 F N 0.749 120.787 119.950 0.146 0.000 2.695 248 F HA 0.177 4.704 4.527 -0.000 0.000 0.303 248 F C 0.940 176.683 175.800 -0.096 0.000 1.091 248 F CA -0.464 57.466 58.000 -0.116 0.000 1.300 248 F CB -0.742 38.159 39.000 -0.166 0.000 1.071 248 F HN -0.199 nan 8.300 nan 0.000 0.578 249 K N -0.217 120.278 120.400 0.158 0.000 2.120 249 K HA 0.299 4.619 4.320 0.000 0.000 0.245 249 K C 0.656 177.369 176.600 0.187 0.000 1.024 249 K CA -0.559 55.799 56.287 0.119 0.000 0.906 249 K CB 0.525 33.067 32.500 0.070 0.000 1.051 249 K HN -0.068 nan 8.250 nan 0.000 0.491 250 S N 1.268 117.047 115.700 0.130 0.000 2.546 250 S HA -0.050 4.420 4.470 0.000 0.000 0.290 250 S C 0.065 174.708 174.600 0.072 0.000 1.290 250 S CA 0.162 58.437 58.200 0.124 0.000 1.069 250 S CB -0.740 62.504 63.200 0.073 0.000 0.846 250 S HN 0.834 nan 8.310 nan 0.000 0.495 251 N N 1.663 120.380 118.700 0.029 0.000 2.753 251 N HA -0.135 4.605 4.740 0.000 0.000 0.251 251 N C 0.412 175.874 175.510 -0.079 0.000 1.097 251 N CA 1.161 54.176 53.050 -0.059 0.000 0.786 251 N CB -1.807 36.658 38.487 -0.037 0.000 1.137 251 N HN 0.785 nan 8.380 nan 0.000 0.566 252 G N -0.350 108.439 108.800 -0.019 0.000 2.570 252 G HA2 0.236 4.196 3.960 0.000 0.000 0.276 252 G HA3 0.236 4.196 3.960 0.000 0.000 0.276 252 G C 1.148 175.920 174.900 -0.214 0.000 1.346 252 G CA 0.638 45.713 45.100 -0.043 0.000 1.034 252 G HN 0.133 nan 8.290 nan 0.000 0.512 253 T N -0.123 114.253 114.554 -0.297 0.000 2.759 253 T HA -0.230 4.120 4.350 0.000 0.000 0.269 253 T C 2.042 176.293 174.700 -0.748 0.000 1.042 253 T CA 2.213 64.025 62.100 -0.481 0.000 1.140 253 T CB -0.479 68.136 68.868 -0.422 0.000 0.864 253 T HN 0.631 nan 8.240 nan 0.000 0.455 254 Y N 0.792 120.344 120.300 -1.247 0.000 2.465 254 Y HA 0.083 4.633 4.550 0.000 0.000 0.289 254 Y C 1.785 177.468 175.900 -0.361 0.000 1.150 254 Y CA -0.105 57.406 58.100 -0.982 0.000 1.293 254 Y CB -0.876 37.147 38.460 -0.728 0.000 0.977 254 Y HN 0.057 nan 8.280 nan 0.000 0.556 255 V N 0.775 120.169 119.914 -0.867 0.000 3.650 255 V HA 0.005 4.125 4.120 0.000 0.000 0.271 255 V C 1.161 177.054 176.094 -0.336 0.000 1.281 255 V CA 0.860 62.765 62.300 -0.659 0.000 1.120 255 V CB -0.667 30.721 31.823 -0.726 0.000 0.856 255 V HN 0.654 nan 8.190 nan 0.000 0.443 256 T N -2.847 111.519 114.554 -0.312 0.000 2.816 256 T HA 0.168 4.518 4.350 0.000 0.000 0.282 256 T C 1.083 175.681 174.700 -0.171 0.000 0.993 256 T CA -0.018 61.952 62.100 -0.217 0.000 0.994 256 T CB 1.469 70.196 68.868 -0.235 0.000 1.025 256 T HN 0.320 nan 8.240 nan 0.000 0.529 257 E N 0.400 120.530 120.200 -0.117 0.000 2.085 257 E HA -0.215 4.135 4.350 0.000 0.000 0.194 257 E C 2.082 178.549 176.600 -0.222 0.000 0.994 257 E CA 1.332 57.709 56.400 -0.040 0.000 0.801 257 E CB -0.090 29.654 29.700 0.074 0.000 0.743 257 E HN 0.764 nan 8.360 nan 0.000 0.453 258 K N -0.293 119.755 120.400 -0.587 0.000 2.009 258 K HA -0.142 4.178 4.320 0.000 0.000 0.210 258 K C 2.137 178.448 176.600 -0.481 0.000 1.049 258 K CA 1.632 57.197 56.287 -1.203 0.000 0.929 258 K CB -0.443 31.348 32.500 -1.183 0.000 0.714 258 K HN 0.207 nan 8.250 nan 0.000 0.440 259 G N 1.200 109.822 108.800 -0.297 0.000 2.418 259 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 259 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 259 G C 1.304 176.226 174.900 0.037 0.000 1.158 259 G CA 0.807 45.836 45.100 -0.118 0.000 0.771 259 G HN 0.321 nan 8.290 nan 0.000 0.545 260 K N -0.666 119.747 120.400 0.021 0.000 2.148 260 K HA 0.014 4.334 4.320 0.000 0.000 0.204 260 K C 2.109 178.827 176.600 0.197 0.000 1.050 260 K CA 0.783 57.157 56.287 0.144 0.000 0.942 260 K CB -0.222 32.377 32.500 0.166 0.000 0.724 260 K HN 0.355 nan 8.250 nan 0.000 0.446 261 F N 0.942 120.947 119.950 0.091 0.000 2.128 261 F HA -0.171 4.357 4.527 0.000 0.000 0.295 261 F C 2.024 177.988 175.800 0.273 0.000 1.100 261 F CA 1.038 59.160 58.000 0.203 0.000 1.260 261 F CB -0.272 38.881 39.000 0.255 0.000 1.009 261 F HN -0.054 nan 8.300 nan 0.000 0.476 262 F N 0.937 121.033 119.950 0.243 0.000 2.069 262 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 262 F C 1.878 177.714 175.800 0.061 0.000 1.113 262 F CA 1.904 60.002 58.000 0.164 0.000 1.214 262 F CB -0.850 38.075 39.000 -0.126 0.000 0.978 262 F HN -0.043 nan 8.300 nan 0.000 0.474 263 L N -0.304 120.735 121.223 -0.307 0.000 2.079 263 L HA -0.238 4.102 4.340 0.000 0.000 0.210 263 L C 2.339 178.959 176.870 -0.416 0.000 1.081 263 L CA 1.810 56.291 54.840 -0.599 0.000 0.752 263 L CB -1.199 40.310 42.059 -0.917 0.000 0.896 263 L HN 0.211 nan 8.230 nan 0.000 0.433 264 T N -1.494 112.987 114.554 -0.121 0.000 2.737 264 T HA -0.228 4.122 4.350 0.000 0.000 0.265 264 T C 1.337 176.023 174.700 -0.024 0.000 1.038 264 T CA 1.361 63.513 62.100 0.087 0.000 1.144 264 T CB -0.368 68.553 68.868 0.088 0.000 0.866 264 T HN 0.510 nan 8.240 nan 0.000 0.434 265 W N 1.006 122.130 121.300 -0.294 0.000 2.333 265 W HA -0.229 4.431 4.660 -0.000 0.000 0.316 265 W C 2.102 178.544 176.519 -0.129 0.000 1.215 265 W CA 1.009 58.225 57.345 -0.215 0.000 1.278 265 W CB -0.728 28.637 29.460 -0.158 0.000 1.154 265 W HN 0.254 nan 8.180 nan 0.000 0.486 266 Y N 1.902 121.950 120.300 -0.421 0.000 2.128 266 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 266 Y C 2.908 178.615 175.900 -0.322 0.000 1.154 266 Y CA 2.975 60.691 58.100 -0.640 0.000 1.149 266 Y CB -1.009 36.910 38.460 -0.900 0.000 0.976 266 Y HN 0.082 nan 8.280 nan 0.000 0.505 267 S N -0.906 114.695 115.700 -0.166 0.000 2.406 267 S HA -0.157 4.313 4.470 0.000 0.000 0.228 267 S C 1.751 176.282 174.600 -0.115 0.000 1.020 267 S CA 1.160 59.302 58.200 -0.098 0.000 0.965 267 S CB -0.878 62.370 63.200 0.081 0.000 0.798 267 S HN 0.620 nan 8.310 nan 0.000 0.488 268 N N 1.531 120.151 118.700 -0.133 0.000 2.223 268 N HA -0.056 4.684 4.740 0.000 0.000 0.185 268 N C 1.523 176.934 175.510 -0.166 0.000 1.016 268 N CA 0.975 53.954 53.050 -0.118 0.000 0.863 268 N CB -0.040 38.385 38.487 -0.103 0.000 0.983 268 N HN 0.282 nan 8.380 nan 0.000 0.429 269 K N 1.143 121.365 120.400 -0.298 0.000 2.103 269 K HA -0.095 4.225 4.320 0.000 0.000 0.207 269 K C 1.956 178.455 176.600 -0.168 0.000 1.048 269 K CA 0.746 56.870 56.287 -0.271 0.000 0.930 269 K CB -0.488 31.768 32.500 -0.407 0.000 0.716 269 K HN 0.321 nan 8.250 nan 0.000 0.444 270 L N 0.503 121.597 121.223 -0.215 0.000 2.072 270 L HA -0.105 4.235 4.340 0.000 0.000 0.205 270 L C 2.439 179.288 176.870 -0.035 0.000 1.079 270 L CA 0.702 55.432 54.840 -0.184 0.000 0.752 270 L CB -0.406 41.490 42.059 -0.271 0.000 0.906 270 L HN 0.087 nan 8.230 nan 0.000 0.436 271 L N -0.341 120.861 121.223 -0.036 0.000 2.017 271 L HA -0.238 4.102 4.340 0.000 0.000 0.208 271 L C 2.388 179.265 176.870 0.011 0.000 1.073 271 L CA 1.229 56.069 54.840 -0.001 0.000 0.745 271 L CB -0.666 41.391 42.059 -0.004 0.000 0.894 271 L HN 0.384 nan 8.230 nan 0.000 0.432 272 N N -0.827 117.875 118.700 0.005 0.000 2.142 272 N HA -0.215 4.525 4.740 0.000 0.000 0.186 272 N C 1.825 177.359 175.510 0.040 0.000 1.023 272 N CA 1.310 54.372 53.050 0.020 0.000 0.852 272 N CB -0.388 38.105 38.487 0.011 0.000 0.998 272 N HN 0.420 nan 8.380 nan 0.000 0.424 273 H N 0.280 119.321 119.070 -0.048 0.000 2.319 273 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 273 H C 2.027 177.337 175.328 -0.030 0.000 1.092 273 H CA 2.319 58.347 56.048 -0.034 0.000 1.302 273 H CB -0.631 29.099 29.762 -0.055 0.000 1.373 273 H HN 0.210 nan 8.280 nan 0.000 0.497 274 G N -0.559 108.213 108.800 -0.047 0.000 2.418 274 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 274 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 274 G C 1.571 176.397 174.900 -0.124 0.000 1.158 274 G CA 0.942 45.972 45.100 -0.116 0.000 0.771 274 G HN 0.523 nan 8.290 nan 0.000 0.545 275 D N 0.228 120.606 120.400 -0.037 0.000 2.097 275 D HA -0.093 4.548 4.640 0.000 0.000 0.195 275 D C 2.645 178.948 176.300 0.005 0.000 0.989 275 D CA 1.156 55.182 54.000 0.043 0.000 0.827 275 D CB -0.160 40.694 40.800 0.090 0.000 0.966 275 D HN 0.424 nan 8.370 nan 0.000 0.456 276 Q N -0.465 119.317 119.800 -0.030 0.000 2.079 276 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 276 Q C 2.471 178.425 176.000 -0.077 0.000 0.974 276 Q CA 0.953 56.737 55.803 -0.032 0.000 0.840 276 Q CB 0.033 28.755 28.738 -0.027 0.000 0.898 276 Q HN 0.410 nan 8.270 nan 0.000 0.430 277 I N 0.075 120.553 120.570 -0.153 0.000 2.315 277 I HA -0.223 3.947 4.170 0.000 0.000 0.248 277 I C 1.799 177.827 176.117 -0.149 0.000 1.117 277 I CA 0.441 61.650 61.300 -0.152 0.000 1.404 277 I CB -0.057 37.794 38.000 -0.248 0.000 1.071 277 I HN 0.208 nan 8.210 nan 0.000 0.419 278 L N 0.397 121.470 121.223 -0.251 0.000 2.131 278 L HA -0.222 4.118 4.340 0.000 0.000 0.210 278 L C 2.072 178.753 176.870 -0.315 0.000 1.092 278 L CA 1.770 56.367 54.840 -0.404 0.000 0.759 278 L CB -1.026 40.531 42.059 -0.838 0.000 0.903 278 L HN 0.230 nan 8.230 nan 0.000 0.435 279 D N -0.595 119.716 120.400 -0.147 0.000 2.097 279 D HA -0.172 4.468 4.640 0.000 0.000 0.195 279 D C 1.957 178.278 176.300 0.036 0.000 0.989 279 D CA 0.939 54.975 54.000 0.060 0.000 0.827 279 D CB 0.325 41.181 40.800 0.094 0.000 0.966 279 D HN 0.301 nan 8.370 nan 0.000 0.456 280 E N 0.540 120.744 120.200 0.006 0.000 2.106 280 E HA -0.100 4.250 4.350 0.000 0.000 0.192 280 E C 2.024 178.652 176.600 0.046 0.000 0.984 280 E CA 0.611 57.024 56.400 0.021 0.000 0.806 280 E CB -0.257 29.451 29.700 0.013 0.000 0.750 280 E HN 0.222 nan 8.360 nan 0.000 0.458 281 A N 1.893 124.748 122.820 0.057 0.000 1.898 281 A HA -0.198 4.122 4.320 0.000 0.000 0.216 281 A C 2.076 179.781 177.584 0.202 0.000 1.181 281 A CA 1.543 53.675 52.037 0.158 0.000 0.620 281 A CB -0.674 18.394 19.000 0.114 0.000 0.819 281 A HN 0.273 nan 8.150 nan 0.000 0.442 282 N N -0.004 118.769 118.700 0.121 0.000 2.120 282 N HA -0.185 4.555 4.740 0.000 0.000 0.188 282 N C 1.649 177.233 175.510 0.124 0.000 1.024 282 N CA 1.686 54.825 53.050 0.148 0.000 0.852 282 N CB -0.173 38.414 38.487 0.167 0.000 1.003 282 N HN 0.538 nan 8.380 nan 0.000 0.424 283 K N 0.366 120.814 120.400 0.079 0.000 2.097 283 K HA -0.020 4.300 4.320 0.000 0.000 0.205 283 K C 2.131 178.727 176.600 -0.008 0.000 1.050 283 K CA 1.176 57.486 56.287 0.039 0.000 0.938 283 K CB -0.110 32.405 32.500 0.025 0.000 0.718 283 K HN 0.203 nan 8.250 nan 0.000 0.442 284 A N 0.377 123.165 122.820 -0.053 0.000 1.969 284 A HA -0.068 4.252 4.320 0.000 0.000 0.218 284 A C 1.362 178.698 177.584 -0.413 0.000 1.169 284 A CA 1.136 53.021 52.037 -0.255 0.000 0.635 284 A CB -0.256 18.523 19.000 -0.369 0.000 0.810 284 A HN 0.226 nan 8.150 nan 0.000 0.445 285 F N -0.684 119.285 119.950 0.032 0.000 2.639 285 F HA 0.363 4.889 4.527 -0.000 0.000 0.302 285 F C 0.552 176.364 175.800 0.021 0.000 1.097 285 F CA -0.697 57.320 58.000 0.029 0.000 1.294 285 F CB 0.034 39.054 39.000 0.034 0.000 1.027 285 F HN 0.008 nan 8.300 nan 0.000 0.550 286 L N 0.727 122.028 121.223 0.129 0.000 2.593 286 L HA 0.085 4.425 4.340 0.000 0.000 0.287 286 L C 1.468 178.380 176.870 0.070 0.000 1.243 286 L CA 1.397 56.291 54.840 0.089 0.000 0.890 286 L CB 0.279 42.369 42.059 0.052 0.000 1.134 286 L HN 0.615 nan 8.230 nan 0.000 0.502 287 G N 2.297 111.132 108.800 0.058 0.000 2.253 287 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 287 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 287 G C 0.368 175.298 174.900 0.050 0.000 0.998 287 G CA 0.078 45.202 45.100 0.040 0.000 0.621 287 G HN 0.655 nan 8.290 nan 0.000 0.524 288 C N 1.388 120.740 119.300 0.087 0.000 2.534 288 C HA 0.516 4.976 4.460 0.000 0.000 0.385 288 C C 1.107 176.135 174.990 0.063 0.000 1.264 288 C CA -0.330 58.744 59.018 0.094 0.000 2.342 288 C CB 0.934 28.782 27.740 0.180 0.000 2.564 288 C HN 0.450 nan 8.230 nan 0.000 0.603 289 K N 1.711 122.139 120.400 0.048 0.000 2.187 289 K HA 0.472 4.792 4.320 0.000 0.000 0.242 289 K C -0.501 176.116 176.600 0.029 0.000 1.179 289 K CA 0.157 56.463 56.287 0.031 0.000 1.097 289 K CB 0.256 32.773 32.500 0.029 0.000 1.634 289 K HN 0.452 nan 8.250 nan 0.000 0.335 290 V N 1.184 121.105 119.914 0.013 0.000 3.242 290 V HA 0.342 4.462 4.120 0.000 0.000 0.298 290 V C -1.634 174.437 176.094 -0.038 0.000 1.352 290 V CA -0.974 61.314 62.300 -0.020 0.000 1.052 290 V CB 2.478 34.251 31.823 -0.085 0.000 1.101 290 V HN 0.464 nan 8.190 nan 0.000 0.446 291 K N 2.972 123.339 120.400 -0.056 0.000 2.267 291 K HA 0.674 4.994 4.320 0.000 0.000 0.246 291 K C -1.635 174.873 176.600 -0.154 0.000 0.954 291 K CA -0.820 55.423 56.287 -0.074 0.000 0.824 291 K CB 1.995 34.468 32.500 -0.045 0.000 1.167 291 K HN 0.318 nan 8.250 nan 0.000 0.431 292 L N 1.312 122.444 121.223 -0.151 0.000 2.360 292 L HA 0.656 4.996 4.340 0.000 0.000 0.271 292 L C -0.342 176.353 176.870 -0.292 0.000 1.057 292 L CA -0.018 54.695 54.840 -0.212 0.000 0.803 292 L CB 1.417 43.402 42.059 -0.125 0.000 1.207 292 L HN 0.898 nan 8.230 nan 0.000 0.445 293 A N 3.016 125.576 122.820 -0.433 0.000 2.612 293 A HA 0.853 5.173 4.320 0.000 0.000 0.293 293 A C -1.187 176.130 177.584 -0.445 0.000 1.075 293 A CA -0.447 51.253 52.037 -0.563 0.000 0.680 293 A CB 1.488 19.816 19.000 -1.120 0.000 1.279 293 A HN 0.692 nan 8.150 nan 0.000 0.411 294 I N -2.107 118.323 120.570 -0.234 0.000 3.145 294 I HA 0.749 4.919 4.170 0.000 0.000 0.313 294 I C -0.955 175.211 176.117 0.082 0.000 1.122 294 I CA -1.044 60.226 61.300 -0.051 0.000 0.987 294 I CB 2.400 40.374 38.000 -0.042 0.000 1.236 294 I HN 0.476 nan 8.210 nan 0.000 0.453 295 K N 2.537 123.009 120.400 0.120 0.000 2.292 295 K HA 0.690 5.010 4.320 0.000 0.000 0.257 295 K C -1.438 175.234 176.600 0.119 0.000 0.940 295 K CA -0.858 55.511 56.287 0.138 0.000 0.811 295 K CB 2.735 35.301 32.500 0.109 0.000 1.120 295 K HN 0.434 nan 8.250 nan 0.000 0.428 296 V N 1.694 121.701 119.914 0.155 0.000 2.459 296 V HA 0.185 4.305 4.120 0.000 0.000 0.295 296 V C 0.132 176.333 176.094 0.178 0.000 1.029 296 V CA -0.678 61.744 62.300 0.203 0.000 0.874 296 V CB 1.722 33.659 31.823 0.189 0.000 0.985 296 V HN 0.799 nan 8.190 nan 0.000 0.438 297 S N 3.210 119.067 115.700 0.261 0.000 2.580 297 S HA 0.473 4.943 4.470 0.000 0.000 0.274 297 S C 0.530 175.177 174.600 0.077 0.000 1.329 297 S CA -0.034 58.270 58.200 0.175 0.000 1.036 297 S CB 0.800 64.192 63.200 0.321 0.000 0.919 297 S HN 1.075 nan 8.310 nan 0.000 0.515 298 G N 4.325 113.011 108.800 -0.190 0.000 2.571 298 G HA2 0.506 4.466 3.960 0.000 0.000 0.327 298 G HA3 0.506 4.466 3.960 0.000 0.000 0.327 298 G C -0.403 174.486 174.900 -0.018 0.000 1.008 298 G CA -0.533 44.411 45.100 -0.261 0.000 1.136 298 G HN 0.759 nan 8.290 nan 0.000 0.444 299 I N 3.297 123.847 120.570 -0.035 0.000 2.316 299 I HA 0.137 4.307 4.170 0.000 0.000 0.286 299 I C 1.142 177.069 176.117 -0.317 0.000 1.107 299 I CA -0.725 60.271 61.300 -0.507 0.000 1.219 299 I CB 0.622 38.300 38.000 -0.538 0.000 1.455 299 I HN 0.793 nan 8.210 nan 0.000 0.498 300 H N 2.619 121.674 119.070 -0.024 0.000 2.535 300 H HA 0.007 4.563 4.556 -0.000 0.000 0.273 300 H C 0.150 175.614 175.328 0.227 0.000 0.983 300 H CA -0.621 55.492 56.048 0.110 0.000 1.238 300 H CB -0.392 29.444 29.762 0.123 0.000 1.412 300 H HN 0.590 nan 8.280 nan 0.000 0.562 301 W N -0.220 120.978 121.300 -0.171 0.000 2.266 301 W HA 0.297 4.957 4.660 -0.000 0.000 0.317 301 W C -0.522 175.940 176.519 -0.094 0.000 1.310 301 W CA -1.291 55.925 57.345 -0.216 0.000 1.207 301 W CB 0.188 29.375 29.460 -0.455 0.000 1.199 301 W HN 0.342 nan 8.180 nan 0.000 0.544 302 W N 0.878 122.250 121.300 0.120 0.000 2.046 302 W HA -0.371 4.289 4.660 -0.000 0.000 0.263 302 W C 1.418 177.852 176.519 -0.141 0.000 1.048 302 W CA 0.570 57.891 57.345 -0.040 0.000 0.474 302 W CB -2.288 27.102 29.460 -0.117 0.000 2.069 302 W HN 0.700 nan 8.180 nan 0.000 1.264 303 Y N 1.525 121.812 120.300 -0.021 0.000 2.333 303 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 303 Y C 2.010 177.746 175.900 -0.274 0.000 1.144 303 Y CA 2.167 60.183 58.100 -0.140 0.000 1.228 303 Y CB -0.036 38.463 38.460 0.066 0.000 0.985 303 Y HN -0.086 nan 8.280 nan 0.000 0.542 304 K N 0.629 121.025 120.400 -0.007 0.000 2.458 304 K HA 0.127 4.447 4.320 0.000 0.000 0.194 304 K C -0.139 176.423 176.600 -0.063 0.000 1.024 304 K CA 0.422 56.697 56.287 -0.020 0.000 1.108 304 K CB 0.066 32.613 32.500 0.078 0.000 0.846 304 K HN 0.174 nan 8.250 nan 0.000 0.518 305 V N -2.829 117.012 119.914 -0.121 0.000 2.919 305 V HA 0.266 4.386 4.120 0.000 0.000 0.316 305 V C 1.158 177.188 176.094 -0.106 0.000 1.077 305 V CA -0.936 61.344 62.300 -0.033 0.000 0.977 305 V CB 1.980 33.860 31.823 0.096 0.000 1.039 305 V HN -0.006 nan 8.190 nan 0.000 0.441 306 E N 1.800 122.021 120.200 0.035 0.000 2.130 306 E HA -0.222 4.128 4.350 0.000 0.000 0.196 306 E C 1.732 178.480 176.600 0.247 0.000 0.998 306 E CA 1.978 58.471 56.400 0.155 0.000 0.806 306 E CB -0.028 29.782 29.700 0.185 0.000 0.738 306 E HN 0.948 nan 8.360 nan 0.000 0.459 307 N N 0.053 118.790 118.700 0.062 0.000 2.457 307 N HA -0.166 4.574 4.740 0.000 0.000 0.180 307 N C -0.093 175.454 175.510 0.063 0.000 1.050 307 N CA 0.582 53.560 53.050 -0.119 0.000 0.906 307 N CB -0.317 37.948 38.487 -0.370 0.000 0.968 307 N HN 0.264 nan 8.380 nan 0.000 0.445 308 H N 0.121 119.159 119.070 -0.053 0.000 2.557 308 H HA -0.170 4.386 4.556 -0.000 0.000 0.319 308 H C 1.461 176.732 175.328 -0.094 0.000 1.102 308 H CA 0.321 56.366 56.048 -0.006 0.000 1.126 308 H CB -1.168 28.617 29.762 0.038 0.000 1.498 308 H HN 0.535 nan 8.280 nan 0.000 0.411 309 A N 0.814 123.465 122.820 -0.282 0.000 1.884 309 A HA -0.190 4.130 4.320 0.000 0.000 0.219 309 A C 2.546 179.848 177.584 -0.470 0.000 1.197 309 A CA 2.505 54.062 52.037 -0.800 0.000 0.637 309 A CB -0.774 17.395 19.000 -1.385 0.000 0.827 309 A HN 0.669 nan 8.150 nan 0.000 0.450 310 A N -0.750 121.927 122.820 -0.239 0.000 1.902 310 A HA -0.175 4.145 4.320 0.000 0.000 0.217 310 A C 1.935 179.417 177.584 -0.170 0.000 1.181 310 A CA 1.769 53.671 52.037 -0.225 0.000 0.623 310 A CB -0.557 18.113 19.000 -0.550 0.000 0.818 310 A HN 0.667 nan 8.150 nan 0.000 0.443 311 E N -0.084 120.092 120.200 -0.041 0.000 2.051 311 E HA -0.157 4.193 4.350 0.000 0.000 0.192 311 E C 2.002 178.700 176.600 0.163 0.000 0.991 311 E CA 1.265 57.755 56.400 0.150 0.000 0.799 311 E CB -0.297 29.592 29.700 0.315 0.000 0.748 311 E HN 0.615 nan 8.360 nan 0.000 0.449 312 L N 0.762 122.102 121.223 0.196 0.000 2.012 312 L HA -0.191 4.149 4.340 0.000 0.000 0.210 312 L C 2.884 179.966 176.870 0.354 0.000 1.073 312 L CA 1.815 56.853 54.840 0.330 0.000 0.748 312 L CB -1.385 40.977 42.059 0.505 0.000 0.891 312 L HN 0.363 nan 8.230 nan 0.000 0.431 313 T N -2.469 112.121 114.554 0.059 0.000 2.929 313 T HA -0.067 4.283 4.350 0.000 0.000 0.271 313 T C 1.766 176.553 174.700 0.146 0.000 1.085 313 T CA 0.911 62.908 62.100 -0.171 0.000 1.125 313 T CB -0.225 68.363 68.868 -0.466 0.000 0.874 313 T HN 0.332 nan 8.240 nan 0.000 0.494 314 A N 0.761 123.628 122.820 0.078 0.000 2.169 314 A HA 0.582 4.902 4.320 0.000 0.000 0.212 314 A C 2.097 179.598 177.584 -0.139 0.000 1.153 314 A CA 0.768 52.791 52.037 -0.023 0.000 0.756 314 A CB -0.804 18.122 19.000 -0.123 0.000 0.813 314 A HN 1.336 nan 8.150 nan 0.000 0.471 315 G N -2.781 106.016 108.800 -0.004 0.000 2.192 315 G HA2 -0.186 3.774 3.960 0.000 0.000 0.193 315 G HA3 -0.186 3.774 3.960 0.000 0.000 0.193 315 G C -0.288 174.550 174.900 -0.104 0.000 0.999 315 G CA -0.003 45.034 45.100 -0.105 0.000 0.659 315 G HN 0.337 nan 8.290 nan 0.000 0.503 316 Y N 0.978 121.334 120.300 0.093 0.000 2.595 316 Y HA 0.432 4.982 4.550 -0.000 0.000 0.336 316 Y C 0.572 176.490 175.900 0.030 0.000 0.996 316 Y CA -2.053 56.017 58.100 -0.050 0.000 1.260 316 Y CB 0.132 38.506 38.460 -0.144 0.000 1.108 316 Y HN 0.301 nan 8.280 nan 0.000 0.509 317 Y N 4.424 124.747 120.300 0.038 0.000 2.603 317 Y HA 0.088 4.638 4.550 0.000 0.000 0.341 317 Y C -0.150 175.706 175.900 -0.073 0.000 1.272 317 Y CA -0.426 57.697 58.100 0.038 0.000 1.891 317 Y CB -0.194 38.293 38.460 0.044 0.000 1.910 317 Y HN 0.591 nan 8.280 nan 0.000 0.432 318 N N 4.589 123.320 118.700 0.051 0.000 2.417 318 N HA 0.447 5.187 4.740 0.000 0.000 0.274 318 N C -1.618 173.676 175.510 -0.359 0.000 0.987 318 N CA -0.319 52.609 53.050 -0.203 0.000 0.912 318 N CB 0.948 39.271 38.487 -0.273 0.000 1.177 318 N HN 0.508 nan 8.380 nan 0.000 0.490 319 L N 1.793 122.790 121.223 -0.376 0.000 2.230 319 L HA 0.512 4.852 4.340 0.000 0.000 0.255 319 L C 1.056 177.731 176.870 -0.325 0.000 1.039 319 L CA -1.105 53.492 54.840 -0.405 0.000 0.846 319 L CB 1.077 43.114 42.059 -0.037 0.000 1.419 319 L HN 0.450 nan 8.230 nan 0.000 0.435 320 N N 0.753 119.392 118.700 -0.102 0.000 2.309 320 N HA -0.129 4.611 4.740 0.000 0.000 0.182 320 N C 0.480 175.971 175.510 -0.033 0.000 1.018 320 N CA 1.159 54.198 53.050 -0.018 0.000 0.876 320 N CB -0.159 38.368 38.487 0.067 0.000 0.972 320 N HN 0.617 nan 8.380 nan 0.000 0.434 321 D N -1.180 119.194 120.400 -0.043 0.000 2.440 321 D HA 0.080 4.720 4.640 0.000 0.000 0.216 321 D C 0.220 176.467 176.300 -0.089 0.000 1.150 321 D CA -0.098 53.874 54.000 -0.047 0.000 0.832 321 D CB 0.284 41.068 40.800 -0.025 0.000 0.992 321 D HN -0.008 nan 8.370 nan 0.000 0.502 322 R N 0.899 121.317 120.500 -0.137 0.000 2.518 322 R HA 0.148 4.488 4.340 0.000 0.000 0.296 322 R C -1.652 174.528 176.300 -0.200 0.000 1.080 322 R CA -0.539 55.441 56.100 -0.201 0.000 0.922 322 R CB 1.005 31.098 30.300 -0.345 0.000 1.184 322 R HN -0.156 nan 8.270 nan 0.000 0.445 323 D N 3.162 123.478 120.400 -0.141 0.000 2.344 323 D HA 0.101 4.741 4.640 0.000 0.000 0.253 323 D C 0.645 176.853 176.300 -0.152 0.000 1.255 323 D CA 0.329 54.269 54.000 -0.100 0.000 0.894 323 D CB 1.333 42.108 40.800 -0.041 0.000 1.067 323 D HN 0.829 nan 8.370 nan 0.000 0.492 324 G N 2.702 111.353 108.800 -0.249 0.000 3.141 324 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 324 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 324 G C 0.548 175.187 174.900 -0.435 0.000 1.170 324 G CA 0.158 45.065 45.100 -0.321 0.000 0.769 324 G HN 0.456 nan 8.290 nan 0.000 0.546 325 Y N -0.873 119.381 120.300 -0.076 0.000 2.607 325 Y HA 0.282 4.832 4.550 -0.000 0.000 0.276 325 Y C 2.562 178.395 175.900 -0.112 0.000 1.117 325 Y CA -0.181 57.838 58.100 -0.136 0.000 1.273 325 Y CB 0.013 38.336 38.460 -0.228 0.000 1.282 325 Y HN 0.081 nan 8.280 nan 0.000 0.514 326 R N 1.040 121.570 120.500 0.049 0.000 2.127 326 R HA -0.098 4.242 4.340 0.000 0.000 0.238 326 R C -0.979 175.320 176.300 -0.001 0.000 1.134 326 R CA 1.531 57.638 56.100 0.011 0.000 0.975 326 R CB -1.073 29.230 30.300 0.004 0.000 0.865 326 R HN 0.210 nan 8.270 nan 0.000 0.447 327 P HA -0.131 nan 4.420 nan 0.000 0.223 327 P C 1.068 178.368 177.300 0.000 0.000 1.151 327 P CA 1.237 64.331 63.100 -0.010 0.000 0.787 327 P CB -0.024 31.664 31.700 -0.020 0.000 0.788 328 I N -0.054 120.521 120.570 0.009 0.000 2.286 328 I HA -0.167 4.003 4.170 0.000 0.000 0.245 328 I C 2.556 178.678 176.117 0.008 0.000 1.104 328 I CA 1.210 62.523 61.300 0.020 0.000 1.397 328 I CB -0.797 37.228 38.000 0.041 0.000 1.072 328 I HN -0.096 nan 8.210 nan 0.000 0.417 329 A N 0.964 123.783 122.820 -0.003 0.000 1.902 329 A HA -0.253 4.067 4.320 0.000 0.000 0.217 329 A C 2.434 180.011 177.584 -0.012 0.000 1.181 329 A CA 1.841 53.868 52.037 -0.016 0.000 0.623 329 A CB -0.650 18.335 19.000 -0.025 0.000 0.818 329 A HN 0.345 nan 8.150 nan 0.000 0.443 330 R N -1.089 119.405 120.500 -0.009 0.000 2.081 330 R HA -0.121 4.219 4.340 0.000 0.000 0.235 330 R C 2.246 178.531 176.300 -0.025 0.000 1.131 330 R CA 1.691 57.781 56.100 -0.016 0.000 0.960 330 R CB -0.300 29.992 30.300 -0.013 0.000 0.856 330 R HN 0.514 nan 8.270 nan 0.000 0.436 331 M N 0.768 120.363 119.600 -0.008 0.000 2.159 331 M HA -0.161 4.319 4.480 0.000 0.000 0.263 331 M C 1.770 178.091 176.300 0.036 0.000 1.063 331 M CA 1.680 56.984 55.300 0.008 0.000 1.110 331 M CB -0.309 32.311 32.600 0.033 0.000 1.374 331 M HN 0.307 nan 8.290 nan 0.000 0.411 332 L N 0.280 121.522 121.223 0.031 0.000 2.201 332 L HA -0.170 4.170 4.340 0.000 0.000 0.212 332 L C 2.628 179.484 176.870 -0.022 0.000 1.105 332 L CA 1.284 56.149 54.840 0.042 0.000 0.775 332 L CB -0.794 41.265 42.059 -0.001 0.000 0.913 332 L HN 0.448 nan 8.230 nan 0.000 0.440 333 S N 1.021 116.679 115.700 -0.070 0.000 2.382 333 S HA -0.255 4.215 4.470 0.000 0.000 0.228 333 S C 2.034 176.460 174.600 -0.290 0.000 1.027 333 S CA 1.240 59.364 58.200 -0.127 0.000 0.991 333 S CB -0.513 62.637 63.200 -0.083 0.000 0.823 333 S HN 0.580 nan 8.310 nan 0.000 0.469 334 R N 0.665 120.969 120.500 -0.326 0.000 2.148 334 R HA -0.004 4.336 4.340 0.000 0.000 0.227 334 R C 1.610 177.483 176.300 -0.711 0.000 1.103 334 R CA 1.577 57.377 56.100 -0.501 0.000 0.983 334 R CB -0.799 29.218 30.300 -0.472 0.000 0.874 334 R HN 0.522 nan 8.270 nan 0.000 0.451 335 H N 0.190 119.063 119.070 -0.328 0.000 2.551 335 H HA 0.088 4.644 4.556 0.000 0.000 0.271 335 H C -0.265 174.973 175.328 -0.150 0.000 0.984 335 H CA 0.502 56.425 56.048 -0.208 0.000 1.164 335 H CB 0.023 29.730 29.762 -0.091 0.000 1.437 335 H HN 0.487 nan 8.280 nan 0.000 0.550 336 H N -0.897 118.186 119.070 0.022 0.000 2.791 336 H HA -0.101 4.455 4.556 -0.000 0.000 0.302 336 H C 0.391 175.686 175.328 -0.054 0.000 1.198 336 H CA 0.342 56.373 56.048 -0.029 0.000 1.145 336 H CB -1.684 28.057 29.762 -0.035 0.000 1.385 336 H HN 0.496 nan 8.280 nan 0.000 0.409 337 A N 0.237 123.067 122.820 0.016 0.000 2.269 337 A HA 0.703 5.023 4.320 0.000 0.000 0.319 337 A C 0.452 177.975 177.584 -0.102 0.000 1.110 337 A CA -0.650 51.356 52.037 -0.052 0.000 0.847 337 A CB 0.954 19.923 19.000 -0.052 0.000 1.161 337 A HN 0.319 nan 8.150 nan 0.000 0.497 338 I N 0.736 121.214 120.570 -0.152 0.000 2.396 338 I HA 0.257 4.427 4.170 0.000 0.000 0.292 338 I C -0.276 175.786 176.117 -0.092 0.000 0.999 338 I CA -0.144 61.071 61.300 -0.141 0.000 1.310 338 I CB 1.351 39.261 38.000 -0.149 0.000 1.404 338 I HN 0.543 nan 8.210 nan 0.000 0.496 339 L N 6.993 128.191 121.223 -0.041 0.000 2.262 339 L HA 0.388 4.728 4.340 0.000 0.000 0.288 339 L C -0.391 176.520 176.870 0.068 0.000 1.035 339 L CA -0.260 54.576 54.840 -0.006 0.000 0.820 339 L CB 0.596 42.631 42.059 -0.040 0.000 1.204 339 L HN 0.627 nan 8.230 nan 0.000 0.424 340 N N 3.978 122.757 118.700 0.131 0.000 2.437 340 N HA 0.316 5.056 4.740 0.000 0.000 0.259 340 N C -1.213 174.435 175.510 0.229 0.000 0.983 340 N CA -0.542 52.639 53.050 0.219 0.000 0.937 340 N CB 0.734 39.431 38.487 0.350 0.000 1.122 340 N HN 0.435 nan 8.380 nan 0.000 0.499 341 F N 2.367 122.329 119.950 0.022 0.000 2.483 341 F HA 0.547 5.074 4.527 0.000 0.000 0.329 341 F C 0.591 176.393 175.800 0.005 0.000 1.064 341 F CA -0.375 57.607 58.000 -0.030 0.000 0.986 341 F CB 1.867 40.803 39.000 -0.107 0.000 1.218 341 F HN 0.307 nan 8.300 nan 0.000 0.484 342 T N 0.326 114.407 114.554 -0.788 0.000 2.768 342 T HA 0.358 4.708 4.350 0.000 0.000 0.268 342 T C -0.093 174.279 174.700 -0.546 0.000 0.969 342 T CA 0.285 62.097 62.100 -0.481 0.000 1.008 342 T CB 0.537 69.210 68.868 -0.325 0.000 1.371 342 T HN 0.865 nan 8.240 nan 0.000 0.587 343 C N 0.415 119.544 119.300 -0.285 0.000 4.417 343 C HA -0.100 4.360 4.460 0.000 0.000 0.284 343 C C 1.657 176.586 174.990 -0.103 0.000 1.379 343 C CA 0.064 58.969 59.018 -0.187 0.000 1.918 343 C CB -2.995 24.628 27.740 -0.195 0.000 1.280 343 C HN 0.819 nan 8.230 nan 0.000 0.783 344 L N 1.489 122.680 121.223 -0.054 0.000 2.450 344 L HA -0.095 4.245 4.340 0.000 0.000 0.224 344 L C 2.442 179.331 176.870 0.031 0.000 1.149 344 L CA 2.520 57.387 54.840 0.046 0.000 0.816 344 L CB -0.273 41.845 42.059 0.099 0.000 0.932 344 L HN 0.719 nan 8.230 nan 0.000 0.449 345 E N -1.566 118.611 120.200 -0.040 0.000 2.490 345 E HA 0.034 4.384 4.350 0.000 0.000 0.209 345 E C 0.696 177.239 176.600 -0.095 0.000 0.971 345 E CA 0.020 56.380 56.400 -0.067 0.000 0.988 345 E CB -0.021 29.604 29.700 -0.125 0.000 1.029 345 E HN 0.326 nan 8.360 nan 0.000 0.496 346 M N 1.558 121.086 119.600 -0.121 0.000 2.242 346 M HA 0.318 4.798 4.480 0.000 0.000 0.344 346 M C 0.373 176.598 176.300 -0.126 0.000 1.140 346 M CA 0.198 55.403 55.300 -0.158 0.000 1.160 346 M CB 0.911 33.358 32.600 -0.256 0.000 1.491 346 M HN -0.212 nan 8.290 nan 0.000 0.459 347 R N 0.871 121.299 120.500 -0.120 0.000 2.711 347 R HA 0.220 4.560 4.340 0.000 0.000 0.284 347 R C -0.104 176.138 176.300 -0.095 0.000 0.968 347 R CA -0.900 55.149 56.100 -0.085 0.000 0.924 347 R CB 1.479 31.746 30.300 -0.055 0.000 1.162 347 R HN 0.632 nan 8.270 nan 0.000 0.465 348 D N 0.555 120.911 120.400 -0.073 0.000 2.133 348 D HA -0.179 4.461 4.640 0.000 0.000 0.195 348 D C 1.600 177.876 176.300 -0.040 0.000 0.997 348 D CA 2.076 56.044 54.000 -0.054 0.000 0.840 348 D CB -0.079 40.704 40.800 -0.029 0.000 0.947 348 D HN 0.540 nan 8.370 nan 0.000 0.452 349 S N -0.034 115.645 115.700 -0.034 0.000 2.537 349 S HA -0.103 4.367 4.470 0.000 0.000 0.240 349 S C 1.332 175.911 174.600 -0.035 0.000 0.981 349 S CA 0.539 58.723 58.200 -0.026 0.000 0.948 349 S CB -0.322 62.866 63.200 -0.019 0.000 0.759 349 S HN 0.356 nan 8.310 nan 0.000 0.531 350 E N 0.531 120.698 120.200 -0.054 0.000 2.479 350 E HA 0.115 4.465 4.350 0.000 0.000 0.193 350 E C -0.051 176.513 176.600 -0.061 0.000 1.049 350 E CA 0.030 56.391 56.400 -0.065 0.000 0.870 350 E CB 0.172 29.817 29.700 -0.093 0.000 0.944 350 E HN 0.510 nan 8.360 nan 0.000 0.492 351 Q N 1.627 121.405 119.800 -0.037 0.000 2.245 351 Q HA 0.291 4.631 4.340 0.000 0.000 0.256 351 Q C -2.209 173.806 176.000 0.026 0.000 0.942 351 Q CA -2.456 53.357 55.803 0.016 0.000 0.896 351 Q CB 0.662 29.441 28.738 0.068 0.000 1.272 351 Q HN 0.027 nan 8.270 nan 0.000 0.442 352 P HA -0.027 nan 4.420 nan 0.000 0.266 352 P C 0.603 177.891 177.300 -0.021 0.000 1.195 352 P CA 0.188 63.294 63.100 0.010 0.000 0.768 352 P CB 0.913 32.623 31.700 0.016 0.000 0.838 353 S N 1.677 117.360 115.700 -0.028 0.000 2.400 353 S HA -0.163 4.307 4.470 0.000 0.000 0.232 353 S C 1.339 175.896 174.600 -0.071 0.000 1.025 353 S CA 1.675 59.854 58.200 -0.035 0.000 0.993 353 S CB -0.680 62.508 63.200 -0.019 0.000 0.808 353 S HN 0.654 nan 8.310 nan 0.000 0.478 354 D N 0.424 120.770 120.400 -0.090 0.000 2.363 354 D HA 0.094 4.734 4.640 0.000 0.000 0.226 354 D C 1.511 177.615 176.300 -0.328 0.000 1.020 354 D CA 0.788 54.712 54.000 -0.126 0.000 0.892 354 D CB -0.181 40.575 40.800 -0.074 0.000 0.900 354 D HN 0.498 nan 8.370 nan 0.000 0.531 355 A N 0.831 123.424 122.820 -0.379 0.000 2.132 355 A HA -0.006 4.314 4.320 0.000 0.000 0.213 355 A C 0.935 178.077 177.584 -0.737 0.000 1.154 355 A CA -0.036 51.588 52.037 -0.690 0.000 0.753 355 A CB -0.143 18.607 19.000 -0.418 0.000 0.826 355 A HN 0.005 nan 8.150 nan 0.000 0.469 356 K N 0.712 120.890 120.400 -0.369 0.000 3.148 356 K HA -0.115 4.205 4.320 0.000 0.000 0.267 356 K C -0.457 176.109 176.600 -0.057 0.000 0.996 356 K CA 0.878 57.057 56.287 -0.180 0.000 0.737 356 K CB -2.471 29.942 32.500 -0.146 0.000 1.308 356 K HN 0.491 nan 8.250 nan 0.000 0.470 357 S N -0.531 115.186 115.700 0.029 0.000 2.562 357 S HA 0.563 5.033 4.470 0.000 0.000 0.275 357 S C 1.021 175.707 174.600 0.144 0.000 1.281 357 S CA -0.003 58.315 58.200 0.197 0.000 1.045 357 S CB 1.801 65.222 63.200 0.368 0.000 0.962 357 S HN 0.469 nan 8.310 nan 0.000 0.503 358 G N 2.608 111.502 108.800 0.156 0.000 4.729 358 G HA2 0.310 4.270 3.960 0.000 0.000 0.258 358 G HA3 0.310 4.270 3.960 0.000 0.000 0.258 358 G C -1.824 172.982 174.900 -0.156 0.000 1.188 358 G CA -0.913 44.209 45.100 0.036 0.000 0.866 358 G HN 0.474 nan 8.290 nan 0.000 0.562 359 P HA -0.210 nan 4.420 nan 0.000 0.218 359 P C 1.433 178.625 177.300 -0.181 0.000 1.148 359 P CA 1.093 64.098 63.100 -0.159 0.000 0.822 359 P CB 0.523 32.049 31.700 -0.290 0.000 0.784 360 Q N -0.111 119.586 119.800 -0.172 0.000 2.046 360 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 360 Q C 2.221 178.054 176.000 -0.277 0.000 0.975 360 Q CA 1.503 57.194 55.803 -0.187 0.000 0.836 360 Q CB -0.304 28.352 28.738 -0.138 0.000 0.896 360 Q HN 0.274 nan 8.270 nan 0.000 0.428 361 E N 0.586 120.637 120.200 -0.249 0.000 2.106 361 E HA -0.167 4.183 4.350 0.000 0.000 0.192 361 E C 1.697 178.078 176.600 -0.364 0.000 0.984 361 E CA 0.530 56.789 56.400 -0.235 0.000 0.806 361 E CB -0.168 29.525 29.700 -0.012 0.000 0.750 361 E HN 0.140 nan 8.360 nan 0.000 0.458 362 L N 0.180 121.028 121.223 -0.624 0.000 2.017 362 L HA -0.144 4.196 4.340 0.000 0.000 0.208 362 L C 2.029 178.669 176.870 -0.384 0.000 1.073 362 L CA 1.444 55.899 54.840 -0.641 0.000 0.745 362 L CB -0.514 41.185 42.059 -0.601 0.000 0.894 362 L HN 0.020 nan 8.230 nan 0.000 0.432 363 V N -0.320 119.460 119.914 -0.223 0.000 2.332 363 V HA -0.351 3.769 4.120 0.000 0.000 0.248 363 V C 2.604 178.497 176.094 -0.336 0.000 1.055 363 V CA 2.150 64.368 62.300 -0.138 0.000 1.038 363 V CB -0.667 31.151 31.823 -0.008 0.000 0.651 363 V HN 0.578 nan 8.190 nan 0.000 0.450 364 Q N -0.791 118.690 119.800 -0.532 0.000 2.124 364 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 364 Q C 2.378 178.200 176.000 -0.297 0.000 0.977 364 Q CA 1.736 57.102 55.803 -0.729 0.000 0.850 364 Q CB -0.184 28.000 28.738 -0.924 0.000 0.901 364 Q HN 0.665 nan 8.270 nan 0.000 0.429 365 Q N 0.213 119.859 119.800 -0.257 0.000 2.020 365 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 365 Q C 2.162 178.023 176.000 -0.232 0.000 0.982 365 Q CA 1.564 57.278 55.803 -0.148 0.000 0.838 365 Q CB 0.106 28.817 28.738 -0.046 0.000 0.899 365 Q HN 0.254 nan 8.270 nan 0.000 0.423 366 V N 1.457 121.078 119.914 -0.488 0.000 2.295 366 V HA -0.293 3.827 4.120 0.000 0.000 0.246 366 V C 2.428 178.226 176.094 -0.495 0.000 1.049 366 V CA 1.584 63.479 62.300 -0.675 0.000 1.024 366 V CB -0.611 30.329 31.823 -1.472 0.000 0.648 366 V HN 0.392 nan 8.190 nan 0.000 0.447 367 L N -0.305 120.648 121.223 -0.451 0.000 2.046 367 L HA -0.141 4.199 4.340 0.000 0.000 0.208 367 L C 2.632 179.186 176.870 -0.527 0.000 1.077 367 L CA 1.702 56.187 54.840 -0.592 0.000 0.747 367 L CB -0.882 40.882 42.059 -0.493 0.000 0.896 367 L HN 0.316 nan 8.230 nan 0.000 0.432 368 S N 0.427 116.135 115.700 0.013 0.000 2.368 368 S HA -0.130 4.340 4.470 0.000 0.000 0.225 368 S C 2.063 176.821 174.600 0.263 0.000 1.030 368 S CA 1.294 59.769 58.200 0.459 0.000 0.999 368 S CB -0.616 62.822 63.200 0.397 0.000 0.844 368 S HN 0.610 nan 8.310 nan 0.000 0.459 369 G N 1.186 110.007 108.800 0.035 0.000 2.442 369 G HA2 -0.078 3.882 3.960 0.000 0.000 0.219 369 G HA3 -0.078 3.882 3.960 0.000 0.000 0.219 369 G C 1.415 176.324 174.900 0.015 0.000 1.141 369 G CA 0.997 46.108 45.100 0.018 0.000 0.763 369 G HN 0.563 nan 8.290 nan 0.000 0.554 370 G N -0.010 108.727 108.800 -0.105 0.000 2.404 370 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 370 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 370 G C 1.579 176.504 174.900 0.041 0.000 1.174 370 G CA 0.852 45.881 45.100 -0.119 0.000 0.780 370 G HN 0.383 nan 8.290 nan 0.000 0.537 371 W N 0.826 122.200 121.300 0.123 0.000 2.374 371 W HA 0.064 4.724 4.660 0.000 0.000 0.288 371 W C 2.610 179.235 176.519 0.177 0.000 1.218 371 W CA 0.687 58.093 57.345 0.102 0.000 1.245 371 W CB -0.595 28.869 29.460 0.007 0.000 1.126 371 W HN 0.209 nan 8.180 nan 0.000 0.545 372 R N 1.212 121.988 120.500 0.460 0.000 2.081 372 R HA -0.141 4.199 4.340 0.000 0.000 0.235 372 R C 1.690 178.105 176.300 0.190 0.000 1.131 372 R CA 1.637 57.935 56.100 0.329 0.000 0.960 372 R CB -0.541 29.885 30.300 0.210 0.000 0.856 372 R HN -0.146 nan 8.270 nan 0.000 0.436 373 E N 0.491 120.774 120.200 0.138 0.000 2.502 373 E HA -0.048 4.302 4.350 0.000 0.000 0.194 373 E C -0.298 176.351 176.600 0.081 0.000 1.062 373 E CA 0.555 57.003 56.400 0.080 0.000 0.867 373 E CB -0.155 29.570 29.700 0.041 0.000 0.888 373 E HN 0.338 nan 8.360 nan 0.000 0.510 374 D N 0.325 120.802 120.400 0.128 0.000 2.716 374 D HA -0.179 4.461 4.640 0.000 0.000 0.239 374 D C -0.474 175.873 176.300 0.078 0.000 1.125 374 D CA 0.506 54.575 54.000 0.115 0.000 0.681 374 D CB -1.500 39.348 40.800 0.079 0.000 1.070 374 D HN 0.415 nan 8.370 nan 0.000 0.432 375 I N -3.192 117.427 120.570 0.082 0.000 2.957 375 I HA 0.640 4.810 4.170 0.000 0.000 0.310 375 I C 0.150 176.289 176.117 0.038 0.000 1.063 375 I CA -1.314 59.998 61.300 0.020 0.000 1.033 375 I CB 1.717 39.708 38.000 -0.016 0.000 1.230 375 I HN -0.183 nan 8.210 nan 0.000 0.447 376 R N 2.518 122.977 120.500 -0.067 0.000 2.441 376 R HA 0.626 4.966 4.340 0.000 0.000 0.284 376 R C -1.119 175.179 176.300 -0.005 0.000 1.070 376 R CA -0.778 55.278 56.100 -0.074 0.000 1.047 376 R CB 1.491 31.477 30.300 -0.522 0.000 1.016 376 R HN 0.496 nan 8.270 nan 0.000 0.477 377 V N 1.610 121.601 119.914 0.129 0.000 2.495 377 V HA 0.635 4.755 4.120 0.000 0.000 0.298 377 V C -0.003 176.235 176.094 0.241 0.000 1.031 377 V CA -0.695 61.648 62.300 0.072 0.000 0.871 377 V CB 1.492 33.199 31.823 -0.194 0.000 0.988 377 V HN 0.998 nan 8.190 nan 0.000 0.432 378 A N 3.159 126.119 122.820 0.234 0.000 2.389 378 A HA 1.086 5.406 4.320 0.000 0.000 0.293 378 A C 0.024 177.766 177.584 0.264 0.000 1.186 378 A CA -0.198 52.028 52.037 0.316 0.000 0.828 378 A CB 2.084 21.313 19.000 0.381 0.000 1.369 378 A HN 1.393 nan 8.150 nan 0.000 0.446 379 G N -1.121 107.839 108.800 0.267 0.000 2.608 379 G HA2 0.613 4.573 3.960 0.000 0.000 0.291 379 G HA3 0.613 4.573 3.960 0.000 0.000 0.291 379 G C -1.730 173.276 174.900 0.176 0.000 1.425 379 G CA -0.563 44.661 45.100 0.207 0.000 0.787 379 G HN 0.829 nan 8.290 nan 0.000 0.484 380 E N -0.235 120.023 120.200 0.096 0.000 2.433 380 E HA 0.347 4.697 4.350 0.000 0.000 0.278 380 E C -0.918 175.681 176.600 -0.001 0.000 0.976 380 E CA -1.216 55.222 56.400 0.064 0.000 0.793 380 E CB 1.907 31.612 29.700 0.008 0.000 1.311 380 E HN 0.592 nan 8.360 nan 0.000 0.460 381 N N 0.308 118.989 118.700 -0.032 0.000 2.530 381 N HA 0.205 4.945 4.740 0.000 0.000 0.277 381 N C 0.129 175.557 175.510 -0.137 0.000 1.168 381 N CA -0.047 52.944 53.050 -0.098 0.000 0.979 381 N CB 1.736 40.132 38.487 -0.152 0.000 1.141 381 N HN 0.567 nan 8.380 nan 0.000 0.459 382 A N 2.317 125.056 122.820 -0.135 0.000 1.898 382 A HA 0.165 4.485 4.320 0.000 0.000 0.214 382 A C 1.005 178.514 177.584 -0.125 0.000 1.183 382 A CA 0.583 52.553 52.037 -0.111 0.000 0.622 382 A CB -0.102 18.851 19.000 -0.077 0.000 0.824 382 A HN 0.658 nan 8.150 nan 0.000 0.444 383 L N -0.884 120.240 121.223 -0.164 0.000 2.341 383 L HA 0.409 4.749 4.340 0.000 0.000 0.267 383 L C -2.731 173.982 176.870 -0.262 0.000 1.009 383 L CA -2.539 52.193 54.840 -0.180 0.000 0.819 383 L CB 1.798 43.759 42.059 -0.162 0.000 1.323 383 L HN -0.110 nan 8.230 nan 0.000 0.425 384 P HA 0.121 nan 4.420 nan 0.000 0.262 384 P C -1.101 175.905 177.300 -0.489 0.000 1.199 384 P CA 0.064 62.920 63.100 -0.407 0.000 0.763 384 P CB 0.384 31.940 31.700 -0.240 0.000 0.790 385 R N 3.010 123.109 120.500 -0.669 0.000 2.673 385 R HA 0.354 4.694 4.340 0.000 0.000 0.281 385 R C -0.429 175.412 176.300 -0.765 0.000 0.991 385 R CA -0.557 55.193 56.100 -0.584 0.000 0.896 385 R CB 1.448 31.485 30.300 -0.438 0.000 1.201 385 R HN 0.474 nan 8.270 nan 0.000 0.457 386 Y N -0.860 119.344 120.300 -0.159 0.000 2.563 386 Y HA 0.094 4.643 4.550 -0.000 0.000 0.250 386 Y C 0.513 176.383 175.900 -0.049 0.000 1.126 386 Y CA -0.692 57.379 58.100 -0.048 0.000 1.231 386 Y CB 0.778 39.281 38.460 0.072 0.000 1.288 386 Y HN 0.461 nan 8.280 nan 0.000 0.537 387 D N 0.294 120.654 120.400 -0.066 0.000 2.312 387 D HA 0.287 4.927 4.640 0.000 0.000 0.248 387 D C 1.207 177.496 176.300 -0.019 0.000 1.086 387 D CA 0.276 54.275 54.000 -0.001 0.000 0.948 387 D CB 2.102 42.891 40.800 -0.019 0.000 1.162 387 D HN 0.092 nan 8.370 nan 0.000 0.446 388 A N 1.509 124.397 122.820 0.113 0.000 1.902 388 A HA -0.205 4.115 4.320 0.000 0.000 0.217 388 A C 2.204 179.835 177.584 0.077 0.000 1.181 388 A CA 2.645 54.779 52.037 0.162 0.000 0.623 388 A CB -1.332 17.738 19.000 0.117 0.000 0.818 388 A HN 0.808 nan 8.150 nan 0.000 0.443 389 T N -2.181 112.381 114.554 0.014 0.000 2.833 389 T HA 0.047 4.397 4.350 0.000 0.000 0.269 389 T C 1.840 176.516 174.700 -0.040 0.000 1.054 389 T CA 1.747 63.846 62.100 -0.003 0.000 1.135 389 T CB -0.487 68.372 68.868 -0.015 0.000 0.869 389 T HN 0.554 nan 8.240 nan 0.000 0.466 390 A N 0.588 123.330 122.820 -0.131 0.000 1.854 390 A HA 0.115 4.435 4.320 0.000 0.000 0.214 390 A C 2.158 179.632 177.584 -0.184 0.000 1.192 390 A CA 1.136 53.044 52.037 -0.214 0.000 0.611 390 A CB -1.168 17.603 19.000 -0.382 0.000 0.832 390 A HN 0.531 nan 8.150 nan 0.000 0.442 391 Y N 1.053 121.263 120.300 -0.150 0.000 2.207 391 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 391 Y C 2.382 178.279 175.900 -0.004 0.000 1.156 391 Y CA 1.364 59.321 58.100 -0.239 0.000 1.182 391 Y CB -0.535 37.769 38.460 -0.261 0.000 0.979 391 Y HN 0.319 nan 8.280 nan 0.000 0.521 392 N N -0.221 118.578 118.700 0.166 0.000 2.244 392 N HA -0.152 4.588 4.740 0.000 0.000 0.183 392 N C 1.841 177.424 175.510 0.121 0.000 1.016 392 N CA 1.060 54.191 53.050 0.135 0.000 0.866 392 N CB -0.310 38.233 38.487 0.092 0.000 0.980 392 N HN 0.364 nan 8.380 nan 0.000 0.430 393 Q N 0.947 120.800 119.800 0.089 0.000 2.123 393 Q HA 0.133 4.473 4.340 0.000 0.000 0.199 393 Q C 1.914 177.999 176.000 0.141 0.000 0.966 393 Q CA 0.920 56.780 55.803 0.095 0.000 0.845 393 Q CB -0.173 28.588 28.738 0.039 0.000 0.907 393 Q HN 0.365 nan 8.270 nan 0.000 0.439 394 I N -0.291 120.368 120.570 0.147 0.000 2.252 394 I HA -0.235 3.935 4.170 0.000 0.000 0.245 394 I C 1.925 178.195 176.117 0.255 0.000 1.102 394 I CA 0.955 62.383 61.300 0.214 0.000 1.385 394 I CB -0.216 37.936 38.000 0.252 0.000 1.064 394 I HN 0.214 nan 8.210 nan 0.000 0.414 395 I N 0.167 120.893 120.570 0.259 0.000 2.361 395 I HA -0.278 3.892 4.170 0.000 0.000 0.251 395 I C 2.447 178.633 176.117 0.114 0.000 1.133 395 I CA 0.929 62.331 61.300 0.169 0.000 1.413 395 I CB -0.197 37.884 38.000 0.134 0.000 1.073 395 I HN 0.258 nan 8.210 nan 0.000 0.424 396 L N 1.116 122.424 121.223 0.141 0.000 2.027 396 L HA -0.160 4.180 4.340 0.000 0.000 0.206 396 L C 2.093 179.056 176.870 0.156 0.000 1.074 396 L CA 1.936 56.855 54.840 0.131 0.000 0.745 396 L CB -0.895 41.279 42.059 0.192 0.000 0.898 396 L HN 0.195 nan 8.230 nan 0.000 0.433 397 N N 0.127 119.002 118.700 0.292 0.000 2.381 397 N HA -0.090 4.651 4.740 0.000 0.000 0.182 397 N C 1.738 177.415 175.510 0.278 0.000 1.025 397 N CA 1.217 54.514 53.050 0.411 0.000 0.888 397 N CB -0.273 38.472 38.487 0.430 0.000 0.965 397 N HN 0.543 nan 8.380 nan 0.000 0.438 398 A N 0.543 123.479 122.820 0.192 0.000 1.968 398 A HA 0.037 4.357 4.320 0.000 0.000 0.217 398 A C 1.085 178.713 177.584 0.074 0.000 1.169 398 A CA 0.912 53.045 52.037 0.160 0.000 0.638 398 A CB 0.159 19.222 19.000 0.105 0.000 0.812 398 A HN 0.142 nan 8.150 nan 0.000 0.446 399 R N -1.304 119.182 120.500 -0.023 0.000 2.818 399 R HA 0.201 4.541 4.340 0.000 0.000 0.258 399 R C -2.486 173.671 176.300 -0.239 0.000 1.797 399 R CA -1.376 54.642 56.100 -0.135 0.000 1.532 399 R CB 0.985 31.218 30.300 -0.110 0.000 1.413 399 R HN 0.126 nan 8.270 nan 0.000 0.622 400 P HA -0.213 nan 4.420 nan 0.000 0.218 400 P C 0.405 177.403 177.300 -0.504 0.000 1.152 400 P CA 1.495 64.087 63.100 -0.846 0.000 0.857 400 P CB 0.310 31.067 31.700 -1.572 0.000 0.787 401 Q N -1.289 118.298 119.800 -0.355 0.000 2.175 401 Q HA 0.382 4.722 4.340 0.000 0.000 0.225 401 Q C 0.704 176.616 176.000 -0.147 0.000 0.837 401 Q CA -0.037 55.641 55.803 -0.208 0.000 1.032 401 Q CB 0.472 29.096 28.738 -0.189 0.000 1.137 401 Q HN 0.133 nan 8.270 nan 0.000 0.483 402 G N 0.745 109.459 108.800 -0.143 0.000 2.782 402 G HA2 -0.244 3.716 3.960 0.000 0.000 0.228 402 G HA3 -0.244 3.716 3.960 0.000 0.000 0.228 402 G C -0.162 174.676 174.900 -0.103 0.000 1.372 402 G CA -0.447 44.594 45.100 -0.099 0.000 0.862 402 G HN 0.489 nan 8.290 nan 0.000 0.547 403 V N -1.597 118.268 119.914 -0.080 0.000 2.904 403 V HA 0.797 4.917 4.120 0.000 0.000 0.305 403 V C 0.384 176.437 176.094 -0.069 0.000 1.067 403 V CA -0.288 61.967 62.300 -0.076 0.000 1.044 403 V CB 1.844 33.628 31.823 -0.064 0.000 1.050 403 V HN 1.451 nan 8.190 nan 0.000 0.475 404 N N 1.934 120.595 118.700 -0.065 0.000 2.372 404 N HA 0.415 5.155 4.740 0.000 0.000 0.291 404 N C 0.151 175.634 175.510 -0.045 0.000 1.024 404 N CA -0.406 52.610 53.050 -0.057 0.000 0.873 404 N CB 1.368 39.816 38.487 -0.064 0.000 1.206 404 N HN 0.796 nan 8.380 nan 0.000 0.486 405 N N 1.916 120.593 118.700 -0.038 0.000 2.422 405 N HA 0.055 4.795 4.740 0.000 0.000 0.181 405 N C 0.189 175.682 175.510 -0.029 0.000 1.080 405 N CA 0.267 53.298 53.050 -0.032 0.000 0.893 405 N CB 0.212 38.681 38.487 -0.028 0.000 0.973 405 N HN 0.610 nan 8.380 nan 0.000 0.456 406 N N -0.086 118.595 118.700 -0.031 0.000 2.373 406 N HA 0.113 4.853 4.740 0.000 0.000 0.181 406 N C 0.735 176.228 175.510 -0.028 0.000 1.082 406 N CA -0.040 52.993 53.050 -0.028 0.000 0.885 406 N CB 0.749 39.220 38.487 -0.027 0.000 0.977 406 N HN 0.109 nan 8.380 nan 0.000 0.462 407 G N 0.766 109.547 108.800 -0.032 0.000 2.452 407 G HA2 0.059 4.019 3.960 0.000 0.000 0.224 407 G HA3 0.059 4.019 3.960 0.000 0.000 0.224 407 G C -3.062 171.818 174.900 -0.034 0.000 1.208 407 G CA -0.671 44.411 45.100 -0.030 0.000 0.946 407 G HN -0.198 nan 8.290 nan 0.000 0.481 408 P HA 0.398 nan 4.420 nan 0.000 0.274 408 P C -2.762 174.496 177.300 -0.071 0.000 1.237 408 P CA -0.990 62.087 63.100 -0.037 0.000 0.793 408 P CB 0.700 32.385 31.700 -0.024 0.000 0.977 409 P HA 0.131 nan 4.420 nan 0.000 0.272 409 P C 1.022 178.207 177.300 -0.191 0.000 1.223 409 P CA -0.137 62.879 63.100 -0.140 0.000 0.784 409 P CB 0.491 32.097 31.700 -0.156 0.000 0.923 410 K N 1.536 121.802 120.400 -0.223 0.000 2.148 410 K HA -0.007 4.313 4.320 0.000 0.000 0.204 410 K C -0.049 176.279 176.600 -0.454 0.000 1.050 410 K CA 1.085 57.209 56.287 -0.272 0.000 0.942 410 K CB -0.062 32.297 32.500 -0.236 0.000 0.724 410 K HN 0.384 nan 8.250 nan 0.000 0.446 411 L N 0.808 121.700 121.223 -0.551 0.000 2.436 411 L HA 0.298 4.638 4.340 0.000 0.000 0.268 411 L C -1.079 175.376 176.870 -0.691 0.000 0.974 411 L CA -0.829 53.449 54.840 -0.937 0.000 0.826 411 L CB 2.188 43.528 42.059 -1.199 0.000 1.291 411 L HN 0.043 nan 8.230 nan 0.000 0.406 412 S N 2.352 117.677 115.700 -0.624 0.000 2.543 412 S HA 0.631 5.101 4.470 0.000 0.000 0.274 412 S C -0.926 173.826 174.600 0.253 0.000 1.149 412 S CA -1.048 57.075 58.200 -0.129 0.000 0.866 412 S CB 1.600 64.766 63.200 -0.056 0.000 1.111 412 S HN 0.504 nan 8.310 nan 0.000 0.457 413 M N 2.075 121.914 119.600 0.398 0.000 2.241 413 M HA 0.360 4.840 4.480 0.000 0.000 0.335 413 M C 0.419 177.002 176.300 0.471 0.000 1.122 413 M CA -0.424 55.180 55.300 0.507 0.000 1.164 413 M CB 0.245 33.084 32.600 0.398 0.000 1.459 413 M HN 0.848 nan 8.290 nan 0.000 0.461 414 F N 0.763 120.920 119.950 0.345 0.000 2.456 414 F HA 0.235 4.762 4.527 -0.000 0.000 0.298 414 F C 0.933 177.026 175.800 0.488 0.000 1.104 414 F CA 0.850 59.084 58.000 0.390 0.000 1.435 414 F CB 0.293 39.452 39.000 0.266 0.000 1.078 414 F HN 0.579 nan 8.300 nan 0.000 0.546 415 G N -0.717 108.338 108.800 0.425 0.000 2.340 415 G HA2 0.445 4.405 3.960 0.000 0.000 0.298 415 G HA3 0.445 4.405 3.960 0.000 0.000 0.298 415 G C -2.308 172.812 174.900 0.366 0.000 1.498 415 G CA -0.597 44.723 45.100 0.368 0.000 0.847 415 G HN -0.033 nan 8.290 nan 0.000 0.594 416 V N 0.270 120.382 119.914 0.331 0.000 2.638 416 V HA 0.722 4.842 4.120 0.000 0.000 0.306 416 V C -0.192 176.140 176.094 0.397 0.000 1.052 416 V CA -0.630 61.866 62.300 0.327 0.000 0.885 416 V CB 2.206 34.202 31.823 0.288 0.000 0.999 416 V HN 0.909 nan 8.190 nan 0.000 0.424 417 T N 4.388 119.157 114.554 0.360 0.000 2.758 417 T HA 0.435 4.785 4.350 0.000 0.000 0.285 417 T C -0.909 173.978 174.700 0.312 0.000 0.981 417 T CA -0.172 62.138 62.100 0.350 0.000 0.965 417 T CB 0.692 69.676 68.868 0.193 0.000 0.927 417 T HN 0.519 nan 8.240 nan 0.000 0.448 418 Y N 4.004 124.456 120.300 0.255 0.000 2.313 418 Y HA 0.582 5.131 4.550 -0.000 0.000 0.332 418 Y C -0.587 175.388 175.900 0.125 0.000 1.071 418 Y CA -1.150 57.085 58.100 0.225 0.000 1.169 418 Y CB 0.626 39.323 38.460 0.396 0.000 1.192 418 Y HN 0.578 nan 8.280 nan 0.000 0.487 419 L N 8.468 129.324 121.223 -0.613 0.000 2.287 419 L HA 0.630 4.970 4.340 0.000 0.000 0.287 419 L C -0.841 175.518 176.870 -0.851 0.000 1.022 419 L CA -0.443 54.104 54.840 -0.490 0.000 0.814 419 L CB 0.550 42.431 42.059 -0.297 0.000 1.217 419 L HN 0.881 nan 8.230 nan 0.000 0.420 420 R N 4.134 124.379 120.500 -0.425 0.000 2.795 420 R HA 0.466 4.806 4.340 0.000 0.000 0.268 420 R C -1.780 174.569 176.300 0.082 0.000 1.041 420 R CA -0.894 55.147 56.100 -0.098 0.000 0.927 420 R CB 1.490 31.759 30.300 -0.051 0.000 1.235 420 R HN 0.685 nan 8.270 nan 0.000 0.463 421 L N 2.810 124.095 121.223 0.103 0.000 2.360 421 L HA 0.327 4.667 4.340 0.000 0.000 0.276 421 L C -0.854 176.061 176.870 0.074 0.000 1.121 421 L CA 0.392 55.292 54.840 0.099 0.000 0.845 421 L CB 0.826 42.935 42.059 0.084 0.000 1.143 421 L HN 0.890 nan 8.230 nan 0.000 0.452 422 S N 1.712 117.454 115.700 0.069 0.000 2.643 422 S HA 0.307 4.777 4.470 0.000 0.000 0.270 422 S C 0.048 174.650 174.600 0.003 0.000 1.166 422 S CA -0.912 57.317 58.200 0.049 0.000 0.815 422 S CB 1.282 64.534 63.200 0.085 0.000 1.139 422 S HN 0.613 nan 8.310 nan 0.000 0.472 423 D N 0.744 121.133 120.400 -0.019 0.000 2.219 423 D HA -0.059 4.581 4.640 0.000 0.000 0.205 423 D C 0.720 176.969 176.300 -0.085 0.000 0.970 423 D CA 1.202 55.166 54.000 -0.060 0.000 0.851 423 D CB -0.248 40.521 40.800 -0.052 0.000 0.943 423 D HN 0.539 nan 8.370 nan 0.000 0.488 424 D N 0.544 120.895 120.400 -0.081 0.000 2.144 424 D HA -0.114 4.526 4.640 0.000 0.000 0.199 424 D C 2.142 178.298 176.300 -0.241 0.000 0.984 424 D CA 0.238 54.111 54.000 -0.212 0.000 0.834 424 D CB -0.272 40.353 40.800 -0.292 0.000 0.955 424 D HN 0.160 nan 8.370 nan 0.000 0.465 425 L N 0.140 121.352 121.223 -0.018 0.000 2.046 425 L HA -0.107 4.233 4.340 0.000 0.000 0.208 425 L C 1.686 178.560 176.870 0.006 0.000 1.077 425 L CA 1.351 56.259 54.840 0.113 0.000 0.747 425 L CB -0.324 41.831 42.059 0.160 0.000 0.896 425 L HN -0.050 nan 8.230 nan 0.000 0.432 426 L N -0.193 120.933 121.223 -0.161 0.000 2.552 426 L HA 0.048 4.388 4.340 0.000 0.000 0.227 426 L C 1.148 177.905 176.870 -0.189 0.000 1.146 426 L CA 0.645 55.263 54.840 -0.371 0.000 0.858 426 L CB -1.264 40.556 42.059 -0.398 0.000 0.969 426 L HN 0.392 nan 8.230 nan 0.000 0.451 427 Q N 1.711 121.451 119.800 -0.100 0.000 2.315 427 Q HA -0.113 4.227 4.340 0.000 0.000 0.289 427 Q C 1.334 177.344 176.000 0.017 0.000 1.044 427 Q CA 0.256 56.022 55.803 -0.063 0.000 0.920 427 Q CB 0.882 29.562 28.738 -0.096 0.000 1.214 427 Q HN 0.456 nan 8.270 nan 0.000 0.392 428 K N 2.655 123.070 120.400 0.024 0.000 2.049 428 K HA -0.240 4.080 4.320 0.000 0.000 0.219 428 K C 1.502 178.164 176.600 0.102 0.000 1.056 428 K CA 2.295 58.627 56.287 0.074 0.000 0.946 428 K CB -0.654 31.870 32.500 0.041 0.000 0.723 428 K HN 0.463 nan 8.250 nan 0.000 0.453 429 S N 1.440 117.177 115.700 0.062 0.000 2.368 429 S HA -0.060 4.410 4.470 0.000 0.000 0.224 429 S C 1.800 176.462 174.600 0.104 0.000 1.029 429 S CA 1.173 59.413 58.200 0.067 0.000 0.988 429 S CB -0.307 62.916 63.200 0.039 0.000 0.838 429 S HN 0.382 nan 8.310 nan 0.000 0.462 430 N N 1.051 119.811 118.700 0.101 0.000 2.084 430 N HA -0.047 4.693 4.740 0.000 0.000 0.190 430 N C 1.398 177.076 175.510 0.279 0.000 1.030 430 N CA 0.962 54.112 53.050 0.166 0.000 0.849 430 N CB -0.651 37.856 38.487 0.033 0.000 1.012 430 N HN 0.315 nan 8.380 nan 0.000 0.423 431 F N 2.020 122.011 119.950 0.069 0.000 2.216 431 F HA -0.098 4.429 4.527 0.001 0.000 0.300 431 F C 2.023 177.893 175.800 0.117 0.000 1.085 431 F CA 0.911 58.968 58.000 0.095 0.000 1.326 431 F CB -0.546 38.477 39.000 0.039 0.000 1.027 431 F HN 0.010 nan 8.300 nan 0.000 0.497 432 N N 0.321 119.099 118.700 0.129 0.000 2.120 432 N HA -0.173 4.567 4.740 0.000 0.000 0.188 432 N C 1.880 177.364 175.510 -0.042 0.000 1.024 432 N CA 1.835 54.890 53.050 0.008 0.000 0.852 432 N CB -0.249 38.263 38.487 0.043 0.000 1.003 432 N HN 0.323 nan 8.380 nan 0.000 0.424 433 I N -0.879 119.710 120.570 0.031 0.000 2.353 433 I HA -0.184 3.986 4.170 0.000 0.000 0.248 433 I C 1.699 177.709 176.117 -0.179 0.000 1.119 433 I CA 0.545 61.847 61.300 0.002 0.000 1.417 433 I CB -0.274 37.826 38.000 0.167 0.000 1.078 433 I HN 0.109 nan 8.210 nan 0.000 0.421 434 F N 2.410 122.175 119.950 -0.309 0.000 2.126 434 F HA -0.234 4.293 4.527 0.001 0.000 0.299 434 F C 2.328 177.851 175.800 -0.462 0.000 1.096 434 F CA 1.744 59.445 58.000 -0.499 0.000 1.255 434 F CB -0.245 38.582 39.000 -0.289 0.000 0.997 434 F HN -0.144 nan 8.300 nan 0.000 0.479 435 K N 0.121 120.237 120.400 -0.473 0.000 2.147 435 K HA -0.163 4.157 4.320 0.000 0.000 0.205 435 K C 1.990 178.316 176.600 -0.457 0.000 1.049 435 K CA 1.567 57.540 56.287 -0.524 0.000 0.936 435 K CB -0.148 32.097 32.500 -0.425 0.000 0.722 435 K HN 0.265 nan 8.250 nan 0.000 0.446 436 K N -0.126 120.060 120.400 -0.357 0.000 2.155 436 K HA -0.086 4.234 4.320 0.000 0.000 0.203 436 K C 1.913 178.305 176.600 -0.347 0.000 1.052 436 K CA 0.889 57.005 56.287 -0.285 0.000 0.948 436 K CB -0.118 32.276 32.500 -0.177 0.000 0.728 436 K HN 0.070 nan 8.250 nan 0.000 0.448 437 F N 1.783 121.344 119.950 -0.649 0.000 2.102 437 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 437 F C 1.832 177.207 175.800 -0.708 0.000 1.105 437 F CA 1.166 58.737 58.000 -0.715 0.000 1.239 437 F CB -0.559 37.734 39.000 -1.178 0.000 0.991 437 F HN -0.303 nan 8.300 nan 0.000 0.474 438 V N 0.691 119.917 119.914 -1.147 0.000 2.332 438 V HA -0.283 3.838 4.120 0.000 0.000 0.248 438 V C 2.464 177.911 176.094 -1.077 0.000 1.055 438 V CA 1.839 63.369 62.300 -1.283 0.000 1.038 438 V CB -0.939 30.246 31.823 -1.064 0.000 0.651 438 V HN 0.472 nan 8.190 nan 0.000 0.450 439 L N 0.064 120.877 121.223 -0.684 0.000 2.042 439 L HA -0.142 4.198 4.340 0.000 0.000 0.210 439 L C 2.411 179.043 176.870 -0.396 0.000 1.076 439 L CA 1.966 56.543 54.840 -0.439 0.000 0.749 439 L CB -0.667 41.221 42.059 -0.286 0.000 0.893 439 L HN 0.155 nan 8.230 nan 0.000 0.432 440 K N -1.138 119.016 120.400 -0.411 0.000 2.155 440 K HA -0.023 4.297 4.320 0.000 0.000 0.203 440 K C 2.023 178.401 176.600 -0.370 0.000 1.052 440 K CA 1.005 57.108 56.287 -0.306 0.000 0.948 440 K CB -0.414 31.960 32.500 -0.210 0.000 0.728 440 K HN 0.322 nan 8.250 nan 0.000 0.448 441 M N 0.133 119.373 119.600 -0.600 0.000 2.175 441 M HA -0.109 4.371 4.480 0.000 0.000 0.264 441 M C 1.538 177.531 176.300 -0.512 0.000 1.063 441 M CA 1.575 56.519 55.300 -0.593 0.000 1.119 441 M CB -0.988 31.080 32.600 -0.886 0.000 1.377 441 M HN 0.289 nan 8.290 nan 0.000 0.415 442 H N -0.146 118.495 119.070 -0.716 0.000 2.547 442 H HA 0.271 4.827 4.556 -0.000 0.000 0.266 442 H C 0.743 175.825 175.328 -0.410 0.000 0.988 442 H CA 0.054 55.581 56.048 -0.869 0.000 1.147 442 H CB 0.104 29.384 29.762 -0.804 0.000 1.365 442 H HN 0.482 nan 8.280 nan 0.000 0.589 443 A N 1.693 124.390 122.820 -0.205 0.000 2.739 443 A HA -0.261 4.059 4.320 0.000 0.000 0.296 443 A C 0.439 177.971 177.584 -0.087 0.000 1.488 443 A CA 0.720 52.682 52.037 -0.126 0.000 0.746 443 A CB -1.971 16.976 19.000 -0.088 0.000 1.047 443 A HN 0.733 nan 8.150 nan 0.000 0.477 444 D N -2.320 118.017 120.400 -0.104 0.000 3.077 444 D HA -0.169 4.471 4.640 0.000 0.000 0.217 444 D C 0.199 176.475 176.300 -0.041 0.000 1.162 444 D CA 2.020 55.974 54.000 -0.077 0.000 0.943 444 D CB -0.556 40.205 40.800 -0.064 0.000 1.122 444 D HN 0.892 nan 8.370 nan 0.000 0.413 445 Q N 0.641 120.434 119.800 -0.012 0.000 2.214 445 Q HA 0.349 4.689 4.340 0.000 0.000 0.251 445 Q C 0.235 176.270 176.000 0.059 0.000 0.936 445 Q CA -0.457 55.361 55.803 0.024 0.000 0.894 445 Q CB 1.117 29.891 28.738 0.060 0.000 1.252 445 Q HN 0.045 nan 8.270 nan 0.000 0.448 446 D N 0.612 121.039 120.400 0.046 0.000 2.361 446 D HA -0.027 4.613 4.640 0.000 0.000 0.239 446 D C -0.181 176.196 176.300 0.128 0.000 1.200 446 D CA -0.017 54.032 54.000 0.081 0.000 0.915 446 D CB 0.223 41.053 40.800 0.050 0.000 1.170 446 D HN 0.335 nan 8.370 nan 0.000 0.444 447 Y N 0.677 121.017 120.300 0.067 0.000 2.811 447 Y HA -0.001 4.549 4.550 0.000 0.000 0.334 447 Y C -0.226 175.664 175.900 -0.015 0.000 1.247 447 Y CA -0.521 57.607 58.100 0.047 0.000 1.526 447 Y CB 0.349 38.849 38.460 0.066 0.000 1.284 447 Y HN 0.264 nan 8.280 nan 0.000 0.586 448 C N 8.014 126.802 119.300 -0.853 0.000 2.321 448 C HA 0.699 5.159 4.460 0.000 0.000 0.323 448 C C 1.229 175.656 174.990 -0.937 0.000 1.191 448 C CA -0.150 58.383 59.018 -0.808 0.000 1.455 448 C CB -1.006 26.302 27.740 -0.720 0.000 2.083 448 C HN 1.095 nan 8.230 nan 0.000 0.442 449 A N 4.457 126.768 122.820 -0.849 0.000 1.972 449 A HA -0.031 4.289 4.320 0.000 0.000 0.219 449 A C 1.191 178.654 177.584 -0.200 0.000 1.169 449 A CA 1.284 53.070 52.037 -0.419 0.000 0.635 449 A CB -0.290 18.642 19.000 -0.114 0.000 0.810 449 A HN 0.825 nan 8.150 nan 0.000 0.446 450 N N -0.173 118.387 118.700 -0.233 0.000 2.462 450 N HA 0.282 5.022 4.740 0.000 0.000 0.242 450 N C -2.323 172.966 175.510 -0.368 0.000 1.010 450 N CA -2.217 50.705 53.050 -0.213 0.000 0.939 450 N CB 1.291 39.673 38.487 -0.175 0.000 1.127 450 N HN -0.085 nan 8.380 nan 0.000 0.509 451 P HA -0.157 nan 4.420 nan 0.000 0.219 451 P C 1.157 177.972 177.300 -0.808 0.000 1.146 451 P CA 1.041 63.625 63.100 -0.860 0.000 0.808 451 P CB 0.389 31.871 31.700 -0.363 0.000 0.779 452 Q N 0.277 119.832 119.800 -0.409 0.000 2.124 452 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 452 Q C 1.840 177.679 176.000 -0.268 0.000 0.977 452 Q CA 1.511 57.154 55.803 -0.267 0.000 0.850 452 Q CB -0.227 28.414 28.738 -0.161 0.000 0.901 452 Q HN 0.192 nan 8.270 nan 0.000 0.429 453 K N -0.029 120.193 120.400 -0.298 0.000 2.152 453 K HA -0.185 4.135 4.320 0.000 0.000 0.206 453 K C 0.894 177.411 176.600 -0.138 0.000 1.048 453 K CA 1.547 57.715 56.287 -0.197 0.000 0.933 453 K CB -0.128 32.261 32.500 -0.185 0.000 0.721 453 K HN 0.470 nan 8.250 nan 0.000 0.447 454 Y N -0.847 119.322 120.300 -0.217 0.000 2.774 454 Y HA 0.344 4.894 4.550 -0.000 0.000 0.305 454 Y C -0.346 175.547 175.900 -0.012 0.000 1.067 454 Y CA -0.997 56.997 58.100 -0.177 0.000 1.304 454 Y CB -0.998 37.247 38.460 -0.358 0.000 1.209 454 Y HN 0.047 nan 8.280 nan 0.000 0.543 455 N N 1.169 119.853 118.700 -0.028 0.000 2.727 455 N HA -0.296 4.444 4.740 0.000 0.000 0.249 455 N C -0.738 174.844 175.510 0.120 0.000 1.048 455 N CA 0.601 53.676 53.050 0.041 0.000 0.714 455 N CB -0.915 37.629 38.487 0.094 0.000 0.959 455 N HN 0.731 nan 8.380 nan 0.000 0.544 456 H N -0.831 118.100 119.070 -0.233 0.000 2.492 456 H HA 0.457 5.013 4.556 -0.000 0.000 0.264 456 H C 0.249 175.503 175.328 -0.123 0.000 1.150 456 H CA 0.539 56.494 56.048 -0.155 0.000 0.962 456 H CB 0.517 30.076 29.762 -0.339 0.000 1.766 456 H HN 0.446 nan 8.280 nan 0.000 0.589 457 A N 0.852 123.653 122.820 -0.032 0.000 2.462 457 A HA 0.364 4.684 4.320 0.000 0.000 0.243 457 A C -0.003 177.590 177.584 0.016 0.000 1.076 457 A CA -0.106 51.911 52.037 -0.033 0.000 0.773 457 A CB 0.059 19.030 19.000 -0.048 0.000 1.010 457 A HN 0.437 nan 8.150 nan 0.000 0.493 458 I N 2.297 122.879 120.570 0.020 0.000 2.354 458 I HA 0.314 4.484 4.170 0.000 0.000 0.292 458 I C 0.649 176.770 176.117 0.007 0.000 0.989 458 I CA -0.341 60.978 61.300 0.032 0.000 1.188 458 I CB 1.891 39.923 38.000 0.053 0.000 1.342 458 I HN 0.805 nan 8.210 nan 0.000 0.457 459 T N 3.112 117.662 114.554 -0.007 0.000 2.944 459 T HA 0.510 4.860 4.350 0.000 0.000 0.284 459 T C -2.626 172.064 174.700 -0.017 0.000 1.010 459 T CA -2.340 59.749 62.100 -0.018 0.000 1.025 459 T CB 1.332 70.179 68.868 -0.036 0.000 1.079 459 T HN 0.177 nan 8.240 nan 0.000 0.516 460 P HA 0.080 nan 4.420 nan 0.000 0.262 460 P C -0.044 177.247 177.300 -0.015 0.000 1.182 460 P CA -0.333 62.765 63.100 -0.003 0.000 0.761 460 P CB 0.262 31.960 31.700 -0.003 0.000 0.795 461 L N 4.231 125.459 121.223 0.008 0.000 2.513 461 L HA 0.011 4.352 4.340 0.000 0.000 0.272 461 L C 0.736 177.608 176.870 0.004 0.000 1.187 461 L CA 0.377 55.222 54.840 0.009 0.000 0.895 461 L CB 0.224 42.320 42.059 0.061 0.000 1.147 461 L HN 0.309 nan 8.230 nan 0.000 0.483 462 K N 6.223 126.599 120.400 -0.039 0.000 2.106 462 K HA 0.508 4.828 4.320 0.000 0.000 0.246 462 K C -2.278 174.354 176.600 0.053 0.000 0.987 462 K CA -1.934 54.337 56.287 -0.025 0.000 0.904 462 K CB 0.665 33.101 32.500 -0.106 0.000 1.071 462 K HN 0.398 nan 8.250 nan 0.000 0.453 463 P HA 0.047 nan 4.420 nan 0.000 0.269 463 P C -0.357 177.035 177.300 0.153 0.000 1.209 463 P CA -0.067 63.090 63.100 0.096 0.000 0.776 463 P CB 0.522 32.259 31.700 0.061 0.000 0.876 464 S N 0.689 116.477 115.700 0.146 0.000 2.573 464 S HA 0.292 4.762 4.470 0.000 0.000 0.277 464 S C 0.786 175.386 174.600 -0.000 0.000 1.346 464 S CA -0.284 57.963 58.200 0.079 0.000 1.034 464 S CB 0.142 63.358 63.200 0.025 0.000 0.879 464 S HN 0.672 nan 8.310 nan 0.000 0.528 465 A N 3.345 126.098 122.820 -0.112 0.000 2.327 465 A HA 0.511 4.831 4.320 0.000 0.000 0.255 465 A C -2.279 175.237 177.584 -0.115 0.000 1.099 465 A CA -1.334 50.650 52.037 -0.089 0.000 0.801 465 A CB -0.795 18.126 19.000 -0.132 0.000 1.062 465 A HN 0.539 nan 8.150 nan 0.000 0.496 466 P HA -0.014 nan 4.420 nan 0.000 0.267 466 P C -0.279 176.969 177.300 -0.087 0.000 1.195 466 P CA -0.025 63.039 63.100 -0.060 0.000 0.773 466 P CB 0.369 32.047 31.700 -0.037 0.000 0.837 467 K N 2.746 123.109 120.400 -0.061 0.000 2.451 467 K HA 0.121 4.441 4.320 0.000 0.000 0.280 467 K C -0.033 176.538 176.600 -0.049 0.000 1.020 467 K CA 0.239 56.492 56.287 -0.056 0.000 1.008 467 K CB -0.114 32.373 32.500 -0.021 0.000 0.917 467 K HN 0.409 nan 8.250 nan 0.000 0.478 468 I N 7.657 128.193 120.570 -0.056 0.000 2.325 468 I HA 0.138 4.308 4.170 0.000 0.000 0.291 468 I C -1.582 174.523 176.117 -0.019 0.000 1.019 468 I CA -2.051 59.225 61.300 -0.040 0.000 1.302 468 I CB 1.285 39.255 38.000 -0.050 0.000 1.401 468 I HN 0.406 nan 8.210 nan 0.000 0.485 469 P HA -0.007 nan 4.420 nan 0.000 0.269 469 P C 0.831 178.134 177.300 0.004 0.000 1.209 469 P CA -0.216 62.885 63.100 0.002 0.000 0.776 469 P CB 1.372 33.075 31.700 0.005 0.000 0.876 470 I N 2.325 122.902 120.570 0.012 0.000 2.248 470 I HA -0.290 3.880 4.170 0.000 0.000 0.248 470 I C 2.218 178.342 176.117 0.013 0.000 1.107 470 I CA 1.741 63.049 61.300 0.013 0.000 1.373 470 I CB -0.673 37.339 38.000 0.020 0.000 1.055 470 I HN 0.468 nan 8.210 nan 0.000 0.418 471 E N -0.119 120.092 120.200 0.017 0.000 2.153 471 E HA -0.168 4.182 4.350 0.000 0.000 0.194 471 E C 2.104 178.709 176.600 0.008 0.000 0.988 471 E CA 1.769 58.179 56.400 0.017 0.000 0.811 471 E CB -1.017 28.696 29.700 0.022 0.000 0.746 471 E HN 0.422 nan 8.360 nan 0.000 0.466 472 V N 1.005 120.922 119.914 0.004 0.000 2.591 472 V HA -0.170 3.950 4.120 0.000 0.000 0.249 472 V C 2.360 178.450 176.094 -0.005 0.000 1.053 472 V CA 0.878 63.177 62.300 -0.001 0.000 1.068 472 V CB -0.397 31.423 31.823 -0.005 0.000 0.689 472 V HN 0.118 nan 8.190 nan 0.000 0.462 473 L N -0.435 120.785 121.223 -0.005 0.000 2.056 473 L HA -0.042 4.298 4.340 0.000 0.000 0.207 473 L C 2.088 178.953 176.870 -0.010 0.000 1.078 473 L CA 1.801 56.636 54.840 -0.008 0.000 0.749 473 L CB -0.692 41.364 42.059 -0.005 0.000 0.901 473 L HN 0.233 nan 8.230 nan 0.000 0.433 474 L N -1.050 120.169 121.223 -0.007 0.000 2.551 474 L HA -0.138 4.202 4.340 0.000 0.000 0.228 474 L C 2.076 178.934 176.870 -0.020 0.000 1.153 474 L CA 0.405 55.237 54.840 -0.014 0.000 0.851 474 L CB -0.439 41.618 42.059 -0.004 0.000 0.959 474 L HN 0.364 nan 8.230 nan 0.000 0.451 475 E N 0.540 120.733 120.200 -0.013 0.000 2.274 475 E HA -0.115 4.235 4.350 0.000 0.000 0.194 475 E C 2.064 178.653 176.600 -0.018 0.000 0.996 475 E CA 0.770 57.163 56.400 -0.012 0.000 0.840 475 E CB 0.056 29.753 29.700 -0.006 0.000 0.772 475 E HN 0.485 nan 8.360 nan 0.000 0.491 476 A N 0.957 123.765 122.820 -0.019 0.000 2.235 476 A HA -0.063 4.257 4.320 0.000 0.000 0.208 476 A C 2.069 179.633 177.584 -0.033 0.000 1.172 476 A CA 1.097 53.123 52.037 -0.019 0.000 0.786 476 A CB -0.611 18.381 19.000 -0.013 0.000 0.804 476 A HN 0.292 nan 8.150 nan 0.000 0.479 477 T N -2.473 112.051 114.554 -0.049 0.000 3.118 477 T HA 0.061 4.412 4.350 0.000 0.000 0.260 477 T C 0.790 175.447 174.700 -0.071 0.000 1.139 477 T CA 0.263 62.315 62.100 -0.080 0.000 1.085 477 T CB -0.401 68.397 68.868 -0.116 0.000 0.934 477 T HN 0.409 nan 8.240 nan 0.000 0.518 478 K N 2.989 123.361 120.400 -0.046 0.000 2.402 478 K HA 0.186 4.506 4.320 0.000 0.000 0.285 478 K C -2.620 173.959 176.600 -0.034 0.000 1.054 478 K CA -1.786 54.478 56.287 -0.037 0.000 1.001 478 K CB 0.218 32.704 32.500 -0.024 0.000 0.946 478 K HN 0.115 nan 8.250 nan 0.000 0.473 479 P HA -0.017 nan 4.420 nan 0.000 0.265 479 P C -1.071 176.215 177.300 -0.025 0.000 1.193 479 P CA 0.066 63.149 63.100 -0.029 0.000 0.765 479 P CB 0.882 32.566 31.700 -0.027 0.000 0.823 480 T N 0.141 114.679 114.554 -0.027 0.000 2.896 480 T HA 0.574 4.924 4.350 0.000 0.000 0.297 480 T C -0.324 174.347 174.700 -0.049 0.000 1.108 480 T CA -1.032 61.043 62.100 -0.042 0.000 1.004 480 T CB 0.663 69.498 68.868 -0.055 0.000 1.159 480 T HN 0.051 nan 8.240 nan 0.000 0.499 481 L N 2.898 124.082 121.223 -0.067 0.000 2.397 481 L HA 0.420 4.760 4.340 0.000 0.000 0.271 481 L C -1.460 175.342 176.870 -0.115 0.000 1.148 481 L CA -1.764 53.039 54.840 -0.061 0.000 0.825 481 L CB 0.383 42.412 42.059 -0.049 0.000 1.117 481 L HN 0.590 nan 8.230 nan 0.000 0.456 482 P HA 0.189 nan 4.420 nan 0.000 0.276 482 P C -0.773 176.543 177.300 0.026 0.000 1.261 482 P CA -0.446 62.649 63.100 -0.008 0.000 0.800 482 P CB 0.590 32.324 31.700 0.056 0.000 1.066 483 F N 0.167 120.318 119.950 0.335 0.000 2.450 483 F HA 0.255 4.782 4.527 -0.000 0.000 0.339 483 F C -1.460 174.580 175.800 0.400 0.000 1.146 483 F CA -1.568 56.629 58.000 0.329 0.000 1.267 483 F CB -0.941 38.271 39.000 0.353 0.000 1.178 483 F HN 0.156 nan 8.300 nan 0.000 0.585 484 P HA -0.030 nan 4.420 nan 0.000 0.271 484 P C -0.889 176.658 177.300 0.413 0.000 1.216 484 P CA -0.067 63.247 63.100 0.357 0.000 0.771 484 P CB 0.420 32.249 31.700 0.215 0.000 0.864 485 W N 3.732 125.107 121.300 0.125 0.000 2.606 485 W HA 0.303 4.962 4.660 -0.000 0.000 0.332 485 W C -0.617 175.948 176.519 0.077 0.000 1.052 485 W CA -0.712 56.700 57.345 0.111 0.000 1.223 485 W CB 1.800 31.328 29.460 0.112 0.000 1.383 485 W HN 0.189 nan 8.180 nan 0.000 0.524 486 L N 6.046 127.367 121.223 0.165 0.000 2.452 486 L HA 0.147 4.487 4.340 0.000 0.000 0.267 486 L C -0.788 176.194 176.870 0.186 0.000 1.188 486 L CA -1.514 53.399 54.840 0.120 0.000 0.821 486 L CB 0.229 42.309 42.059 0.034 0.000 1.102 486 L HN 0.253 nan 8.230 nan 0.000 0.470 487 P HA -0.076 nan 4.420 nan 0.000 0.221 487 P C -0.612 176.756 177.300 0.113 0.000 1.150 487 P CA 0.829 64.002 63.100 0.122 0.000 0.800 487 P CB 0.364 32.115 31.700 0.084 0.000 0.787 488 E N -2.426 117.831 120.200 0.095 0.000 2.407 488 E HA 0.362 4.712 4.350 0.000 0.000 0.279 488 E C -1.098 175.538 176.600 0.061 0.000 1.012 488 E CA -0.939 55.510 56.400 0.081 0.000 0.800 488 E CB 0.800 30.535 29.700 0.058 0.000 1.276 488 E HN -0.335 nan 8.360 nan 0.000 0.452 489 T N 0.164 114.752 114.554 0.056 0.000 2.898 489 T HA 0.042 4.392 4.350 0.000 0.000 0.301 489 T C 0.611 175.318 174.700 0.012 0.000 1.049 489 T CA 0.297 62.415 62.100 0.030 0.000 1.095 489 T CB 0.470 69.360 68.868 0.036 0.000 0.976 489 T HN 0.621 nan 8.240 nan 0.000 0.539 490 D N 2.938 123.334 120.400 -0.007 0.000 2.340 490 D HA 0.001 4.641 4.640 0.000 0.000 0.220 490 D C 0.434 176.722 176.300 -0.021 0.000 1.039 490 D CA 0.258 54.249 54.000 -0.014 0.000 0.866 490 D CB 0.109 40.894 40.800 -0.024 0.000 0.913 490 D HN 0.335 nan 8.370 nan 0.000 0.523 491 M N 1.330 120.916 119.600 -0.023 0.000 2.854 491 M HA 0.259 4.739 4.480 0.000 0.000 0.203 491 M C -0.595 175.693 176.300 -0.020 0.000 1.069 491 M CA -0.363 54.915 55.300 -0.036 0.000 0.803 491 M CB 0.868 33.431 32.600 -0.061 0.000 1.380 491 M HN -0.193 nan 8.290 nan 0.000 0.494 492 K N -0.159 120.237 120.400 -0.006 0.000 2.258 492 K HA 0.300 4.620 4.320 0.000 0.000 0.264 492 K C 1.130 177.731 176.600 0.001 0.000 1.007 492 K CA -0.428 55.866 56.287 0.012 0.000 0.941 492 K CB 1.898 34.408 32.500 0.017 0.000 0.966 492 K HN 0.077 nan 8.250 nan 0.000 0.480 493 V N 1.720 121.649 119.914 0.025 0.000 2.788 493 V HA -0.159 3.961 4.120 0.000 0.000 0.251 493 V C 0.409 176.510 176.094 0.012 0.000 1.068 493 V CA 1.420 63.726 62.300 0.010 0.000 1.090 493 V CB -0.741 31.112 31.823 0.051 0.000 0.710 493 V HN 0.956 nan 8.190 nan 0.000 0.467 494 D N -1.283 119.132 120.400 0.026 0.000 4.518 494 D HA -0.081 4.559 4.640 0.000 0.000 0.165 494 D C 0.464 176.784 176.300 0.034 0.000 0.747 494 D CA 1.427 55.441 54.000 0.022 0.000 1.807 494 D CB -1.448 39.358 40.800 0.010 0.000 1.056 494 D HN 0.665 nan 8.370 nan 0.000 0.509 495 G N 0.000 108.822 108.800 0.036 0.000 5.446 495 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 495 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 495 G CA 0.000 45.126 45.100 0.043 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925