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 1ukp_1_B DATA FIRST_RESID 6 DATA SEQUENCE NMLLNYVPVY VMLPLGVVNV DNVFEDPDGL KEQLLQLRAA GVDGVMVDVW DATA SEQUENCE WGIIELKGPK QYDWRAYRSL LQLVQECGLT LQAIMSFHQC GGNVGDIVNI DATA SEQUENCE PIPQWVLDIG ESNHDIFYTN RSGTRNKEYL TVGVDNEPIF HGRTAIEIYS DATA SEQUENCE DYMKSFRENM SDFLESGLII DIEVGLGPAG ELRYPSYPQS QGWEFPGIGE DATA SEQUENCE FQCYDKYLKA DFKAAVARAG HPEWELPDDA GKYNDVPEST GFFKSNGTYV DATA SEQUENCE TEKGKFFLTW YSNKLLNHGD QILDEANKAF LGCKVKLAIK VSGIHWWYKV DATA SEQUENCE ENHAAELTAG YYNLNDRDGY RPIARMLSRH HAILNFTCLE MRDSEQPSDA DATA SEQUENCE KSGPQELVQQ VLSGGWREYI RVAGENALPR YDATAYNQII LNARPQGVNN DATA SEQUENCE NGPPKLSMFG VTYLRLSDDL LQKSNFNIFK KFVLKMHADQ DYCANPQKYN DATA SEQUENCE HAITPLSPSA PKIPIEVLLE ATKPTRPFPW LDETDMKVDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.501 175.510 -0.016 0.000 1.280 6 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 6 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 7 M N 1.770 121.361 119.600 -0.014 0.000 2.374 7 M HA -0.020 4.457 4.480 -0.005 0.000 0.264 7 M C 1.564 177.874 176.300 0.017 0.000 1.067 7 M CA 0.898 56.195 55.300 -0.006 0.000 1.103 7 M CB -0.801 31.793 32.600 -0.010 0.000 1.402 7 M HN 0.620 nan 8.290 nan 0.000 0.444 8 L N 0.231 121.458 121.223 0.007 0.000 2.201 8 L HA -0.082 4.255 4.340 -0.005 0.000 0.212 8 L C 2.003 178.891 176.870 0.030 0.000 1.105 8 L CA 1.378 56.220 54.840 0.004 0.000 0.775 8 L CB -0.625 41.399 42.059 -0.057 0.000 0.913 8 L HN 0.246 nan 8.230 nan 0.000 0.440 9 L N -1.052 120.184 121.223 0.021 0.000 2.478 9 L HA -0.078 4.259 4.340 -0.005 0.000 0.223 9 L C 1.498 178.399 176.870 0.052 0.000 1.140 9 L CA 0.514 55.375 54.840 0.036 0.000 0.842 9 L CB -0.414 41.650 42.059 0.008 0.000 0.953 9 L HN 0.362 nan 8.230 nan 0.000 0.452 10 N N -1.082 117.643 118.700 0.041 0.000 2.236 10 N HA -0.034 4.703 4.740 -0.005 0.000 0.196 10 N C 0.084 175.617 175.510 0.038 0.000 1.114 10 N CA -0.105 52.957 53.050 0.021 0.000 0.859 10 N CB 0.561 39.039 38.487 -0.015 0.000 0.982 10 N HN 0.148 nan 8.380 nan 0.000 0.493 11 Y N 2.352 122.582 120.300 -0.117 0.000 2.544 11 Y HA 0.073 4.620 4.550 -0.006 0.000 0.330 11 Y C -0.282 175.442 175.900 -0.292 0.000 1.136 11 Y CA -0.020 57.942 58.100 -0.230 0.000 1.417 11 Y CB 0.421 38.671 38.460 -0.350 0.000 1.229 11 Y HN -0.296 nan 8.280 nan 0.000 0.532 12 V N 9.919 129.710 119.914 -0.205 0.000 2.384 12 V HA 0.324 4.441 4.120 -0.005 0.000 0.287 12 V C -2.068 173.834 176.094 -0.321 0.000 1.020 12 V CA -2.110 60.089 62.300 -0.169 0.000 0.850 12 V CB 1.423 33.195 31.823 -0.085 0.000 0.987 12 V HN 0.735 nan 8.190 nan 0.000 0.436 13 P HA 0.104 nan 4.420 nan 0.000 0.266 13 P C -0.762 176.318 177.300 -0.367 0.000 1.195 13 P CA 0.194 63.093 63.100 -0.336 0.000 0.768 13 P CB 1.233 32.764 31.700 -0.282 0.000 0.838 14 V N 4.551 124.177 119.914 -0.480 0.000 2.448 14 V HA 0.354 4.470 4.120 -0.005 0.000 0.295 14 V C -0.410 175.412 176.094 -0.454 0.000 1.025 14 V CA -0.380 61.691 62.300 -0.383 0.000 0.859 14 V CB 0.905 32.451 31.823 -0.462 0.000 0.988 14 V HN 0.424 nan 8.190 nan 0.000 0.431 15 Y N 2.626 123.022 120.300 0.161 0.000 2.524 15 Y HA 0.762 5.309 4.550 -0.005 0.000 0.344 15 Y C -0.086 175.971 175.900 0.262 0.000 1.012 15 Y CA -1.108 57.102 58.100 0.185 0.000 1.068 15 Y CB 2.193 40.746 38.460 0.156 0.000 1.249 15 Y HN 0.325 nan 8.280 nan 0.000 0.468 16 V N 3.232 123.380 119.914 0.390 0.000 2.531 16 V HA 0.297 4.414 4.120 -0.005 0.000 0.301 16 V C -0.324 175.927 176.094 0.262 0.000 1.034 16 V CA -0.923 61.594 62.300 0.362 0.000 0.865 16 V CB 1.598 33.610 31.823 0.316 0.000 0.995 16 V HN 0.769 nan 8.190 nan 0.000 0.424 17 M N 5.429 125.164 119.600 0.224 0.000 2.219 17 M HA 0.366 4.842 4.480 -0.005 0.000 0.353 17 M C -0.496 175.885 176.300 0.135 0.000 1.304 17 M CA 0.554 55.943 55.300 0.148 0.000 1.115 17 M CB 0.216 32.878 32.600 0.104 0.000 1.664 17 M HN 0.516 nan 8.290 nan 0.000 0.459 18 L N 6.524 127.818 121.223 0.119 0.000 2.472 18 L HA 0.371 4.708 4.340 -0.005 0.000 0.260 18 L C -1.971 174.968 176.870 0.115 0.000 1.209 18 L CA -2.004 52.904 54.840 0.113 0.000 0.817 18 L CB 0.007 42.128 42.059 0.103 0.000 1.106 18 L HN 0.555 nan 8.230 nan 0.000 0.479 19 P HA 0.065 nan 4.420 nan 0.000 0.268 19 P C -0.590 176.791 177.300 0.134 0.000 1.205 19 P CA -0.143 63.020 63.100 0.105 0.000 0.771 19 P CB 0.405 32.159 31.700 0.089 0.000 0.858 20 L N 2.286 123.593 121.223 0.140 0.000 2.490 20 L HA 0.206 4.543 4.340 -0.005 0.000 0.274 20 L C 1.659 178.621 176.870 0.153 0.000 1.201 20 L CA 0.835 55.789 54.840 0.189 0.000 0.869 20 L CB -0.580 41.573 42.059 0.156 0.000 1.123 20 L HN 0.795 nan 8.230 nan 0.000 0.484 21 G N 2.025 110.948 108.800 0.204 0.000 2.143 21 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.248 21 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.248 21 G C 0.775 175.752 174.900 0.127 0.000 0.991 21 G CA 0.382 45.561 45.100 0.131 0.000 0.689 21 G HN 0.590 nan 8.290 nan 0.000 0.522 22 V N -0.759 119.241 119.914 0.143 0.000 2.370 22 V HA -0.063 4.054 4.120 -0.005 0.000 0.252 22 V C 1.462 177.628 176.094 0.120 0.000 1.068 22 V CA 2.455 64.835 62.300 0.135 0.000 1.061 22 V CB -0.003 31.878 31.823 0.097 0.000 0.656 22 V HN 0.576 nan 8.190 nan 0.000 0.455 23 V N 2.742 122.658 119.914 0.004 0.000 2.357 23 V HA 0.354 4.470 4.120 -0.005 0.000 0.284 23 V C 0.059 176.186 176.094 0.054 0.000 1.018 23 V CA -0.515 61.745 62.300 -0.067 0.000 0.841 23 V CB 1.318 32.857 31.823 -0.472 0.000 0.991 23 V HN 0.824 nan 8.190 nan 0.000 0.437 24 N N 4.416 123.158 118.700 0.069 0.000 2.317 24 N HA 0.088 4.825 4.740 -0.005 0.000 0.245 24 N C 1.198 176.738 175.510 0.049 0.000 1.294 24 N CA 0.083 53.164 53.050 0.052 0.000 0.924 24 N CB 0.575 39.087 38.487 0.041 0.000 1.186 24 N HN 0.382 nan 8.380 nan 0.000 0.495 25 V N -3.977 115.944 119.914 0.011 0.000 2.867 25 V HA -0.112 4.005 4.120 -0.005 0.000 0.260 25 V C 0.439 176.549 176.094 0.026 0.000 1.099 25 V CA 1.746 64.046 62.300 0.000 0.000 1.122 25 V CB -0.767 31.032 31.823 -0.040 0.000 0.708 25 V HN 0.527 nan 8.190 nan 0.000 0.490 26 D N 0.347 120.767 120.400 0.033 0.000 2.328 26 D HA 0.116 4.753 4.640 -0.005 0.000 0.226 26 D C 0.899 177.235 176.300 0.060 0.000 1.066 26 D CA 0.396 54.419 54.000 0.039 0.000 0.861 26 D CB -0.460 40.359 40.800 0.032 0.000 0.912 26 D HN 0.554 nan 8.370 nan 0.000 0.521 27 N N 0.245 118.993 118.700 0.079 0.000 2.756 27 N HA -0.172 4.565 4.740 -0.005 0.000 0.248 27 N C -1.454 174.111 175.510 0.091 0.000 1.062 27 N CA 0.223 53.335 53.050 0.103 0.000 0.696 27 N CB -1.210 37.344 38.487 0.112 0.000 0.946 27 N HN -0.041 nan 8.380 nan 0.000 0.548 28 V N 2.036 122.000 119.914 0.084 0.000 2.588 28 V HA 0.422 4.539 4.120 -0.005 0.000 0.304 28 V C 0.004 176.191 176.094 0.155 0.000 1.042 28 V CA -0.942 61.419 62.300 0.103 0.000 0.877 28 V CB 1.620 33.488 31.823 0.074 0.000 0.996 28 V HN 0.201 nan 8.190 nan 0.000 0.425 29 F N 4.149 124.084 119.950 -0.025 0.000 2.515 29 F HA 0.370 4.894 4.527 -0.005 0.000 0.353 29 F C 1.265 177.054 175.800 -0.017 0.000 1.213 29 F CA -0.536 57.438 58.000 -0.042 0.000 1.194 29 F CB -0.089 38.889 39.000 -0.037 0.000 1.488 29 F HN 0.737 nan 8.300 nan 0.000 0.619 30 E N 1.910 122.185 120.200 0.126 0.000 2.012 30 E HA -0.221 4.126 4.350 -0.005 0.000 0.197 30 E C 0.085 176.590 176.600 -0.158 0.000 1.007 30 E CA 1.452 57.840 56.400 -0.021 0.000 0.816 30 E CB 0.055 29.768 29.700 0.022 0.000 0.762 30 E HN 0.434 nan 8.360 nan 0.000 0.451 31 D N -0.513 119.783 120.400 -0.173 0.000 2.590 31 D HA 0.121 4.758 4.640 -0.005 0.000 0.280 31 D C -2.071 174.012 176.300 -0.362 0.000 1.197 31 D CA -2.204 51.670 54.000 -0.209 0.000 0.967 31 D CB 0.919 41.672 40.800 -0.078 0.000 0.987 31 D HN -0.146 nan 8.370 nan 0.000 0.508 32 P HA -0.085 nan 4.420 nan 0.000 0.215 32 P C 0.972 178.132 177.300 -0.234 0.000 1.157 32 P CA 0.823 63.504 63.100 -0.699 0.000 0.868 32 P CB 0.428 31.727 31.700 -0.668 0.000 0.788 33 D N -0.803 119.491 120.400 -0.176 0.000 2.144 33 D HA -0.096 4.541 4.640 -0.005 0.000 0.199 33 D C 2.206 178.471 176.300 -0.058 0.000 0.984 33 D CA 1.683 55.631 54.000 -0.088 0.000 0.834 33 D CB -0.846 39.909 40.800 -0.076 0.000 0.955 33 D HN 0.200 nan 8.370 nan 0.000 0.465 34 G N 1.014 109.775 108.800 -0.064 0.000 2.402 34 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.216 34 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.216 34 G C 1.649 176.543 174.900 -0.010 0.000 1.162 34 G CA 0.276 45.355 45.100 -0.036 0.000 0.777 34 G HN 0.207 nan 8.290 nan 0.000 0.539 35 L N 0.733 121.964 121.223 0.013 0.000 2.056 35 L HA 0.141 4.478 4.340 -0.005 0.000 0.207 35 L C 2.621 179.529 176.870 0.062 0.000 1.078 35 L CA 2.193 57.076 54.840 0.070 0.000 0.749 35 L CB -0.434 41.733 42.059 0.179 0.000 0.901 35 L HN 0.199 nan 8.230 nan 0.000 0.433 36 K N -0.709 119.721 120.400 0.050 0.000 2.063 36 K HA -0.246 4.071 4.320 -0.005 0.000 0.208 36 K C 2.097 178.709 176.600 0.021 0.000 1.048 36 K CA 1.539 57.854 56.287 0.046 0.000 0.928 36 K CB -0.174 32.344 32.500 0.032 0.000 0.713 36 K HN 0.297 nan 8.250 nan 0.000 0.442 37 E N 1.243 121.443 120.200 -0.000 0.000 2.085 37 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 37 E C 1.988 178.571 176.600 -0.028 0.000 0.994 37 E CA 1.534 57.924 56.400 -0.017 0.000 0.801 37 E CB -0.043 29.638 29.700 -0.031 0.000 0.743 37 E HN 0.449 nan 8.360 nan 0.000 0.453 38 Q N -0.164 119.620 119.800 -0.026 0.000 2.079 38 Q HA -0.070 4.267 4.340 -0.005 0.000 0.200 38 Q C 2.558 178.551 176.000 -0.012 0.000 0.974 38 Q CA 1.106 56.883 55.803 -0.044 0.000 0.840 38 Q CB -0.102 28.620 28.738 -0.027 0.000 0.898 38 Q HN 0.293 nan 8.270 nan 0.000 0.430 39 L N 0.430 121.668 121.223 0.025 0.000 2.083 39 L HA -0.206 4.131 4.340 -0.005 0.000 0.209 39 L C 2.333 179.226 176.870 0.038 0.000 1.083 39 L CA 0.912 55.780 54.840 0.046 0.000 0.752 39 L CB -0.496 41.601 42.059 0.063 0.000 0.899 39 L HN 0.271 nan 8.230 nan 0.000 0.433 40 L N -0.661 120.578 121.223 0.026 0.000 2.079 40 L HA -0.242 4.095 4.340 -0.005 0.000 0.210 40 L C 2.743 179.635 176.870 0.037 0.000 1.081 40 L CA 1.304 56.159 54.840 0.025 0.000 0.752 40 L CB -0.419 41.651 42.059 0.017 0.000 0.896 40 L HN 0.369 nan 8.230 nan 0.000 0.433 41 Q N -0.476 119.339 119.800 0.025 0.000 2.123 41 Q HA -0.129 4.208 4.340 -0.005 0.000 0.199 41 Q C 2.385 178.515 176.000 0.217 0.000 0.966 41 Q CA 1.006 56.848 55.803 0.066 0.000 0.845 41 Q CB 0.005 28.665 28.738 -0.130 0.000 0.907 41 Q HN 0.540 nan 8.270 nan 0.000 0.439 42 L N 0.246 121.562 121.223 0.155 0.000 1.994 42 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 42 L C 2.605 179.545 176.870 0.117 0.000 1.071 42 L CA 1.155 56.121 54.840 0.209 0.000 0.745 42 L CB -0.414 41.731 42.059 0.143 0.000 0.892 42 L HN 0.149 nan 8.230 nan 0.000 0.431 43 R N 0.747 121.268 120.500 0.036 0.000 2.117 43 R HA -0.165 4.172 4.340 -0.005 0.000 0.243 43 R C 2.113 178.379 176.300 -0.057 0.000 1.143 43 R CA 1.781 57.840 56.100 -0.068 0.000 0.968 43 R CB -0.660 29.606 30.300 -0.057 0.000 0.863 43 R HN 0.361 nan 8.270 nan 0.000 0.444 44 A N -0.380 122.460 122.820 0.034 0.000 2.015 44 A HA 0.093 4.410 4.320 -0.005 0.000 0.219 44 A C 2.138 179.748 177.584 0.043 0.000 1.163 44 A CA 1.357 53.424 52.037 0.050 0.000 0.646 44 A CB -0.608 18.449 19.000 0.095 0.000 0.806 44 A HN 0.435 nan 8.150 nan 0.000 0.448 45 A N -1.936 120.930 122.820 0.076 0.000 2.208 45 A HA 0.404 4.720 4.320 -0.005 0.000 0.209 45 A C 1.798 179.323 177.584 -0.098 0.000 1.161 45 A CA 1.285 53.304 52.037 -0.031 0.000 0.782 45 A CB -0.683 18.331 19.000 0.023 0.000 0.816 45 A HN 1.778 nan 8.150 nan 0.000 0.477 46 G N -1.753 107.001 108.800 -0.077 0.000 2.176 46 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.232 46 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.232 46 G C 0.231 175.090 174.900 -0.068 0.000 0.986 46 G CA -0.034 45.029 45.100 -0.061 0.000 0.643 46 G HN 0.756 nan 8.290 nan 0.000 0.522 47 V N 1.792 121.646 119.914 -0.100 0.000 2.720 47 V HA 0.070 4.187 4.120 -0.005 0.000 0.307 47 V C 1.513 177.544 176.094 -0.104 0.000 1.071 47 V CA 1.162 63.422 62.300 -0.067 0.000 1.199 47 V CB 0.912 32.774 31.823 0.064 0.000 0.900 47 V HN 0.396 nan 8.190 nan 0.000 0.494 48 D N 2.830 123.189 120.400 -0.068 0.000 2.162 48 D HA 0.144 4.781 4.640 -0.005 0.000 0.203 48 D C 0.764 177.111 176.300 0.078 0.000 0.967 48 D CA 1.452 55.468 54.000 0.027 0.000 0.840 48 D CB 0.705 41.446 40.800 -0.098 0.000 0.972 48 D HN 0.745 nan 8.370 nan 0.000 0.482 49 G N -0.155 108.699 108.800 0.091 0.000 2.554 49 G HA2 0.462 4.419 3.960 -0.005 0.000 0.306 49 G HA3 0.462 4.419 3.960 -0.005 0.000 0.306 49 G C -1.324 173.810 174.900 0.389 0.000 1.320 49 G CA -0.157 45.153 45.100 0.350 0.000 0.800 49 G HN 0.083 nan 8.290 nan 0.000 0.481 50 V N -2.793 117.316 119.914 0.325 0.000 3.158 50 V HA 0.922 5.039 4.120 -0.005 0.000 0.311 50 V C -0.375 175.819 176.094 0.166 0.000 1.181 50 V CA -1.079 61.367 62.300 0.243 0.000 1.054 50 V CB 2.035 33.954 31.823 0.160 0.000 1.085 50 V HN 1.092 nan 8.190 nan 0.000 0.446 51 M N 2.068 121.744 119.600 0.126 0.000 2.464 51 M HA 0.854 5.331 4.480 -0.005 0.000 0.308 51 M C -2.100 174.225 176.300 0.043 0.000 1.127 51 M CA -0.712 54.618 55.300 0.050 0.000 0.913 51 M CB 2.107 34.733 32.600 0.043 0.000 1.689 51 M HN 0.861 nan 8.290 nan 0.000 0.445 52 V N 3.656 123.571 119.914 0.002 0.000 2.971 52 V HA 0.457 4.574 4.120 -0.005 0.000 0.309 52 V C -1.422 174.612 176.094 -0.100 0.000 1.130 52 V CA -0.645 61.660 62.300 0.009 0.000 0.964 52 V CB 2.599 34.470 31.823 0.080 0.000 1.029 52 V HN 0.907 nan 8.190 nan 0.000 0.427 53 D N 3.633 123.916 120.400 -0.196 0.000 2.312 53 D HA 0.280 4.917 4.640 -0.005 0.000 0.252 53 D C -0.404 175.561 176.300 -0.558 0.000 1.150 53 D CA 0.119 53.751 54.000 -0.614 0.000 0.870 53 D CB 2.047 42.070 40.800 -1.294 0.000 1.153 53 D HN 0.340 nan 8.370 nan 0.000 0.457 54 V N 4.212 123.799 119.914 -0.545 0.000 2.218 54 V HA 0.082 4.199 4.120 -0.005 0.000 0.261 54 V C -0.163 175.757 176.094 -0.290 0.000 1.142 54 V CA -0.885 61.126 62.300 -0.481 0.000 0.965 54 V CB -0.652 30.946 31.823 -0.375 0.000 1.190 54 V HN 0.454 nan 8.190 nan 0.000 0.478 55 W N 2.995 124.328 121.300 0.055 0.000 2.417 55 W HA 0.015 4.672 4.660 -0.005 0.000 0.332 55 W C 1.119 177.754 176.519 0.193 0.000 1.413 55 W CA -0.161 57.231 57.345 0.079 0.000 1.299 55 W CB 0.286 29.810 29.460 0.106 0.000 1.304 55 W HN 0.741 nan 8.180 nan 0.000 0.565 56 W N 3.568 124.955 121.300 0.145 0.000 2.363 56 W HA -0.129 4.528 4.660 -0.005 0.000 0.296 56 W C 1.943 178.589 176.519 0.211 0.000 1.212 56 W CA 2.028 59.431 57.345 0.097 0.000 1.260 56 W CB -0.885 28.570 29.460 -0.008 0.000 1.131 56 W HN 0.405 nan 8.180 nan 0.000 0.530 57 G N 0.412 109.313 108.800 0.168 0.000 2.498 57 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.219 57 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.219 57 G C 1.491 176.415 174.900 0.041 0.000 1.119 57 G CA 1.238 46.299 45.100 -0.065 0.000 0.766 57 G HN 0.381 nan 8.290 nan 0.000 0.552 58 I N 0.061 120.754 120.570 0.205 0.000 2.685 58 I HA 0.060 4.227 4.170 -0.005 0.000 0.251 58 I C 2.333 178.564 176.117 0.190 0.000 1.102 58 I CA -0.082 61.343 61.300 0.210 0.000 1.442 58 I CB -0.076 38.135 38.000 0.352 0.000 1.194 58 I HN -0.037 nan 8.210 nan 0.000 0.448 59 I N 1.040 121.749 120.570 0.232 0.000 2.127 59 I HA -0.276 3.891 4.170 -0.005 0.000 0.241 59 I C 1.926 178.113 176.117 0.117 0.000 1.075 59 I CA 1.776 63.114 61.300 0.065 0.000 1.334 59 I CB -1.033 36.898 38.000 -0.116 0.000 1.040 59 I HN 0.341 nan 8.210 nan 0.000 0.405 60 E N 0.797 121.195 120.200 0.329 0.000 2.405 60 E HA 0.014 4.361 4.350 -0.005 0.000 0.214 60 E C 1.555 178.315 176.600 0.265 0.000 1.101 60 E CA -0.237 56.347 56.400 0.306 0.000 1.254 60 E CB 0.115 30.207 29.700 0.653 0.000 1.240 60 E HN 0.173 nan 8.360 nan 0.000 0.439 61 L N 0.798 122.108 121.223 0.145 0.000 2.027 61 L HA -0.073 4.264 4.340 -0.005 0.000 0.206 61 L C 1.873 178.841 176.870 0.163 0.000 1.074 61 L CA 1.749 56.663 54.840 0.122 0.000 0.745 61 L CB -0.243 41.853 42.059 0.060 0.000 0.898 61 L HN 0.024 nan 8.230 nan 0.000 0.433 62 K N 0.081 120.528 120.400 0.078 0.000 2.052 62 K HA 0.035 4.352 4.320 -0.005 0.000 0.215 62 K C 0.847 177.438 176.600 -0.016 0.000 1.053 62 K CA 1.277 57.578 56.287 0.024 0.000 0.934 62 K CB -0.718 31.769 32.500 -0.022 0.000 0.717 62 K HN 0.609 nan 8.250 nan 0.000 0.450 63 G N -2.637 106.088 108.800 -0.123 0.000 2.322 63 G HA2 0.255 4.212 3.960 -0.005 0.000 0.295 63 G HA3 0.255 4.212 3.960 -0.005 0.000 0.295 63 G C -3.042 171.375 174.900 -0.805 0.000 1.369 63 G CA -1.176 43.622 45.100 -0.505 0.000 0.821 63 G HN -0.252 nan 8.290 nan 0.000 0.536 64 P HA 0.170 nan 4.420 nan 0.000 0.262 64 P C 0.014 177.025 177.300 -0.482 0.000 1.182 64 P CA 0.647 63.157 63.100 -0.984 0.000 0.761 64 P CB 0.270 31.463 31.700 -0.845 0.000 0.795 65 K N 0.573 120.737 120.400 -0.394 0.000 3.130 65 K HA -0.262 4.055 4.320 -0.005 0.000 0.282 65 K C -0.292 175.930 176.600 -0.631 0.000 1.145 65 K CA 0.845 56.835 56.287 -0.495 0.000 0.831 65 K CB -1.659 30.791 32.500 -0.084 0.000 1.226 65 K HN 0.639 nan 8.250 nan 0.000 0.478 66 Q N 0.782 120.208 119.800 -0.625 0.000 2.509 66 Q HA 0.240 4.577 4.340 -0.005 0.000 0.236 66 Q C -1.136 174.647 176.000 -0.362 0.000 1.073 66 Q CA -0.404 55.186 55.803 -0.356 0.000 0.867 66 Q CB 0.461 29.068 28.738 -0.217 0.000 1.181 66 Q HN 0.136 nan 8.270 nan 0.000 0.526 67 Y N 0.531 120.831 120.300 0.000 0.000 2.328 67 Y HA 0.266 4.813 4.550 -0.005 0.000 0.337 67 Y C 0.145 175.885 175.900 -0.267 0.000 1.008 67 Y CA -1.256 56.727 58.100 -0.195 0.000 1.129 67 Y CB 1.060 39.408 38.460 -0.186 0.000 1.185 67 Y HN 0.363 nan 8.280 nan 0.000 0.476 68 D N 2.817 123.086 120.400 -0.217 0.000 2.461 68 D HA 0.172 4.809 4.640 -0.005 0.000 0.240 68 D C -0.720 175.508 176.300 -0.120 0.000 1.094 68 D CA -0.764 53.186 54.000 -0.082 0.000 0.868 68 D CB 0.315 41.122 40.800 0.011 0.000 1.062 68 D HN 0.589 nan 8.370 nan 0.000 0.530 69 W N 2.787 124.202 121.300 0.191 0.000 3.290 69 W HA 0.213 4.870 4.660 -0.005 0.000 0.287 69 W C 2.028 178.661 176.519 0.190 0.000 1.288 69 W CA -0.532 56.923 57.345 0.184 0.000 1.725 69 W CB 0.302 29.816 29.460 0.090 0.000 1.103 69 W HN 0.267 nan 8.180 nan 0.000 0.670 70 R N 1.003 121.700 120.500 0.329 0.000 2.115 70 R HA -0.232 4.104 4.340 -0.005 0.000 0.239 70 R C 2.404 178.844 176.300 0.233 0.000 1.133 70 R CA 2.084 58.334 56.100 0.250 0.000 0.935 70 R CB -1.084 29.325 30.300 0.182 0.000 0.853 70 R HN 0.194 nan 8.270 nan 0.000 0.433 71 A N 0.200 123.144 122.820 0.205 0.000 1.908 71 A HA -0.196 4.120 4.320 -0.005 0.000 0.218 71 A C 1.957 179.548 177.584 0.011 0.000 1.181 71 A CA 1.357 53.469 52.037 0.126 0.000 0.627 71 A CB -0.715 18.332 19.000 0.079 0.000 0.818 71 A HN 0.374 nan 8.150 nan 0.000 0.445 72 Y N -0.401 119.975 120.300 0.127 0.000 2.314 72 Y HA -0.088 4.459 4.550 -0.005 0.000 0.293 72 Y C 2.647 178.565 175.900 0.030 0.000 1.129 72 Y CA 1.509 59.656 58.100 0.079 0.000 1.201 72 Y CB -0.140 38.478 38.460 0.262 0.000 0.999 72 Y HN 0.227 nan 8.280 nan 0.000 0.541 73 R N -0.826 119.841 120.500 0.279 0.000 2.096 73 R HA -0.136 4.201 4.340 -0.005 0.000 0.235 73 R C 2.321 178.728 176.300 0.178 0.000 1.127 73 R CA 1.517 57.778 56.100 0.269 0.000 0.968 73 R CB -0.386 30.113 30.300 0.331 0.000 0.861 73 R HN 0.196 nan 8.270 nan 0.000 0.440 74 S N 1.254 117.042 115.700 0.147 0.000 2.368 74 S HA -0.129 4.338 4.470 -0.005 0.000 0.225 74 S C 1.786 176.408 174.600 0.037 0.000 1.030 74 S CA 0.945 59.252 58.200 0.178 0.000 0.999 74 S CB -0.209 63.178 63.200 0.311 0.000 0.844 74 S HN 0.182 nan 8.310 nan 0.000 0.459 75 L N 1.488 122.500 121.223 -0.352 0.000 1.994 75 L HA 0.016 4.353 4.340 -0.005 0.000 0.208 75 L C 1.904 178.603 176.870 -0.284 0.000 1.071 75 L CA 1.635 56.071 54.840 -0.674 0.000 0.745 75 L CB -0.782 40.767 42.059 -0.851 0.000 0.892 75 L HN 0.158 nan 8.230 nan 0.000 0.431 76 L N -0.459 120.585 121.223 -0.298 0.000 2.131 76 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 76 L C 2.614 179.211 176.870 -0.455 0.000 1.092 76 L CA 1.675 56.214 54.840 -0.501 0.000 0.759 76 L CB -0.960 40.500 42.059 -0.998 0.000 0.903 76 L HN 0.472 nan 8.230 nan 0.000 0.435 77 Q N -0.667 119.025 119.800 -0.179 0.000 2.119 77 Q HA -0.197 4.140 4.340 -0.005 0.000 0.201 77 Q C 2.082 178.146 176.000 0.106 0.000 0.972 77 Q CA 1.583 57.467 55.803 0.135 0.000 0.847 77 Q CB -0.374 28.524 28.738 0.267 0.000 0.903 77 Q HN 0.404 nan 8.270 nan 0.000 0.433 78 L N -0.786 120.495 121.223 0.096 0.000 2.072 78 L HA -0.043 4.294 4.340 -0.005 0.000 0.205 78 L C 1.978 178.898 176.870 0.082 0.000 1.079 78 L CA 1.380 56.297 54.840 0.130 0.000 0.752 78 L CB -0.639 41.563 42.059 0.239 0.000 0.906 78 L HN 0.125 nan 8.230 nan 0.000 0.436 79 V N -0.076 119.855 119.914 0.029 0.000 2.343 79 V HA -0.339 3.777 4.120 -0.005 0.000 0.247 79 V C 2.623 178.744 176.094 0.045 0.000 1.051 79 V CA 2.125 64.441 62.300 0.027 0.000 1.036 79 V CB -0.765 31.049 31.823 -0.015 0.000 0.654 79 V HN 0.666 nan 8.190 nan 0.000 0.451 80 Q N 0.023 119.848 119.800 0.041 0.000 2.084 80 Q HA -0.251 4.085 4.340 -0.005 0.000 0.202 80 Q C 2.193 178.251 176.000 0.097 0.000 0.978 80 Q CA 1.979 57.836 55.803 0.089 0.000 0.844 80 Q CB -0.093 28.735 28.738 0.150 0.000 0.898 80 Q HN 0.742 nan 8.270 nan 0.000 0.426 81 E N -0.675 119.582 120.200 0.096 0.000 2.265 81 E HA -0.160 4.186 4.350 -0.005 0.000 0.196 81 E C 1.816 178.460 176.600 0.072 0.000 0.996 81 E CA 0.953 57.405 56.400 0.087 0.000 0.832 81 E CB 0.021 29.774 29.700 0.088 0.000 0.756 81 E HN 0.395 nan 8.360 nan 0.000 0.491 82 C N 0.171 119.512 119.300 0.069 0.000 2.562 82 C HA 0.210 4.667 4.460 -0.005 0.000 0.266 82 C C 1.545 176.566 174.990 0.050 0.000 1.382 82 C CA 0.407 59.459 59.018 0.056 0.000 1.742 82 C CB -1.019 26.754 27.740 0.055 0.000 1.812 82 C HN 0.663 nan 8.230 nan 0.000 0.559 83 G N 1.015 109.856 108.800 0.069 0.000 2.256 83 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.272 83 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.272 83 G C -0.396 174.553 174.900 0.080 0.000 1.076 83 G CA -0.067 45.083 45.100 0.082 0.000 0.882 83 G HN 0.517 nan 8.290 nan 0.000 0.497 84 L N 0.347 121.622 121.223 0.085 0.000 2.354 84 L HA 0.736 5.073 4.340 -0.005 0.000 0.269 84 L C 1.063 178.015 176.870 0.137 0.000 1.005 84 L CA -0.675 54.226 54.840 0.102 0.000 0.819 84 L CB 2.172 44.282 42.059 0.085 0.000 1.311 84 L HN 0.341 nan 8.230 nan 0.000 0.423 85 T N -0.098 114.573 114.554 0.195 0.000 2.847 85 T HA 0.561 4.908 4.350 -0.005 0.000 0.279 85 T C -0.586 174.218 174.700 0.174 0.000 0.984 85 T CA -0.716 61.503 62.100 0.198 0.000 0.988 85 T CB 1.776 70.808 68.868 0.272 0.000 1.040 85 T HN 0.305 nan 8.240 nan 0.000 0.528 86 L N 0.779 122.067 121.223 0.108 0.000 2.408 86 L HA 0.446 4.783 4.340 -0.005 0.000 0.268 86 L C -1.069 175.794 176.870 -0.012 0.000 0.986 86 L CA -0.599 54.274 54.840 0.054 0.000 0.820 86 L CB 1.963 44.034 42.059 0.020 0.000 1.303 86 L HN 0.889 nan 8.230 nan 0.000 0.411 87 Q N 3.306 123.071 119.800 -0.058 0.000 2.372 87 Q HA 0.648 4.985 4.340 -0.005 0.000 0.259 87 Q C -0.475 175.466 176.000 -0.099 0.000 0.993 87 Q CA -0.471 55.256 55.803 -0.127 0.000 0.854 87 Q CB 1.949 30.566 28.738 -0.201 0.000 1.231 87 Q HN 0.725 nan 8.270 nan 0.000 0.462 88 A N 4.386 127.128 122.820 -0.129 0.000 2.276 88 A HA 0.547 4.864 4.320 -0.005 0.000 0.316 88 A C -0.415 177.011 177.584 -0.263 0.000 1.229 88 A CA -0.573 51.361 52.037 -0.171 0.000 0.851 88 A CB 0.360 19.265 19.000 -0.160 0.000 1.165 88 A HN 0.772 nan 8.150 nan 0.000 0.513 89 I N 3.439 123.847 120.570 -0.270 0.000 2.331 89 I HA 0.183 4.350 4.170 -0.005 0.000 0.292 89 I C -0.048 175.827 176.117 -0.403 0.000 0.998 89 I CA -0.392 60.728 61.300 -0.301 0.000 1.267 89 I CB 1.389 39.225 38.000 -0.274 0.000 1.386 89 I HN 0.502 nan 8.210 nan 0.000 0.476 90 M N 5.201 124.552 119.600 -0.415 0.000 2.557 90 M HA 0.141 4.618 4.480 -0.005 0.000 0.328 90 M C -0.052 175.780 176.300 -0.781 0.000 1.423 90 M CA 0.169 55.114 55.300 -0.592 0.000 1.418 90 M CB -0.308 31.998 32.600 -0.490 0.000 1.381 90 M HN 0.410 nan 8.290 nan 0.000 0.467 91 S N 3.405 118.701 115.700 -0.673 0.000 2.681 91 S HA 0.269 4.735 4.470 -0.005 0.000 0.313 91 S C 0.348 174.767 174.600 -0.301 0.000 1.137 91 S CA -0.388 57.523 58.200 -0.482 0.000 1.045 91 S CB -0.553 62.105 63.200 -0.904 0.000 1.208 91 S HN 0.384 nan 8.310 nan 0.000 0.523 92 F N 3.413 123.432 119.950 0.115 0.000 2.777 92 F HA 0.185 4.709 4.527 -0.005 0.000 0.291 92 F C 1.471 177.630 175.800 0.599 0.000 1.187 92 F CA -0.521 57.588 58.000 0.182 0.000 1.406 92 F CB -0.372 38.439 39.000 -0.315 0.000 0.982 92 F HN 0.566 nan 8.300 nan 0.000 0.509 93 H N -1.658 117.769 119.070 0.595 0.000 2.908 93 H HA 0.397 4.950 4.556 -0.005 0.000 0.350 93 H C -0.817 174.804 175.328 0.488 0.000 1.217 93 H CA -1.249 55.139 56.048 0.568 0.000 1.168 93 H CB 0.855 30.863 29.762 0.409 0.000 1.891 93 H HN 0.153 nan 8.280 nan 0.000 0.566 94 Q N 0.676 120.678 119.800 0.337 0.000 2.327 94 Q HA 0.322 4.659 4.340 -0.005 0.000 0.254 94 Q C -0.825 175.161 176.000 -0.022 0.000 0.952 94 Q CA -0.561 55.289 55.803 0.079 0.000 0.884 94 Q CB 0.915 29.689 28.738 0.061 0.000 1.224 94 Q HN 0.597 nan 8.270 nan 0.000 0.422 95 C N 4.468 123.508 119.300 -0.433 0.000 2.330 95 C HA 0.778 5.234 4.460 -0.005 0.000 0.344 95 C C 1.015 175.856 174.990 -0.249 0.000 1.273 95 C CA 0.975 59.663 59.018 -0.550 0.000 1.879 95 C CB -0.848 26.074 27.740 -1.363 0.000 2.376 95 C HN 1.115 nan 8.230 nan 0.000 0.534 96 G N 3.954 112.699 108.800 -0.091 0.000 2.575 96 G HA2 0.292 4.249 3.960 -0.005 0.000 0.267 96 G HA3 0.292 4.249 3.960 -0.005 0.000 0.267 96 G C 0.863 175.734 174.900 -0.048 0.000 1.264 96 G CA 0.696 45.762 45.100 -0.057 0.000 0.935 96 G HN 2.581 nan 8.290 nan 0.000 0.568 97 G N -2.322 106.447 108.800 -0.052 0.000 2.296 97 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.188 97 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.188 97 G C 0.151 175.031 174.900 -0.033 0.000 1.000 97 G CA 0.910 45.982 45.100 -0.047 0.000 0.672 97 G HN 1.284 nan 8.290 nan 0.000 0.483 98 N N 0.145 118.832 118.700 -0.021 0.000 2.489 98 N HA 0.490 5.227 4.740 -0.005 0.000 0.284 98 N C 0.110 175.611 175.510 -0.015 0.000 1.158 98 N CA -0.260 52.782 53.050 -0.012 0.000 0.965 98 N CB 2.192 40.681 38.487 0.004 0.000 1.195 98 N HN 0.234 nan 8.380 nan 0.000 0.506 99 V N 0.931 120.837 119.914 -0.013 0.000 2.540 99 V HA 0.324 4.441 4.120 -0.005 0.000 0.297 99 V C 1.273 177.361 176.094 -0.011 0.000 1.024 99 V CA 1.767 64.058 62.300 -0.014 0.000 1.105 99 V CB -0.166 31.649 31.823 -0.013 0.000 0.938 99 V HN 0.990 nan 8.190 nan 0.000 0.482 100 G N 4.700 113.492 108.800 -0.013 0.000 2.259 100 G HA2 -0.172 3.784 3.960 -0.005 0.000 0.217 100 G HA3 -0.172 3.784 3.960 -0.005 0.000 0.217 100 G C -0.080 174.814 174.900 -0.010 0.000 1.001 100 G CA 0.050 45.144 45.100 -0.010 0.000 0.627 100 G HN 0.717 nan 8.290 nan 0.000 0.501 101 D N 0.625 121.018 120.400 -0.013 0.000 2.348 101 D HA 0.488 5.125 4.640 -0.005 0.000 0.253 101 D C 1.722 178.008 176.300 -0.023 0.000 1.161 101 D CA -0.231 53.760 54.000 -0.015 0.000 0.876 101 D CB 1.184 41.971 40.800 -0.022 0.000 1.160 101 D HN 0.264 nan 8.370 nan 0.000 0.459 102 I N 1.057 121.616 120.570 -0.018 0.000 2.277 102 I HA -0.120 4.047 4.170 -0.005 0.000 0.243 102 I C 0.844 176.940 176.117 -0.035 0.000 1.094 102 I CA 0.709 61.997 61.300 -0.020 0.000 1.393 102 I CB 0.165 38.160 38.000 -0.008 0.000 1.078 102 I HN 0.094 nan 8.210 nan 0.000 0.417 103 V N 3.563 123.451 119.914 -0.043 0.000 2.348 103 V HA 0.220 4.337 4.120 -0.005 0.000 0.270 103 V C -0.573 175.438 176.094 -0.139 0.000 1.037 103 V CA -0.432 61.820 62.300 -0.080 0.000 0.872 103 V CB 0.431 32.214 31.823 -0.066 0.000 1.002 103 V HN 0.283 nan 8.190 nan 0.000 0.464 104 N N 6.202 124.812 118.700 -0.150 0.000 2.443 104 N HA 0.563 5.300 4.740 -0.005 0.000 0.269 104 N C -0.897 174.472 175.510 -0.235 0.000 0.985 104 N CA -0.271 52.671 53.050 -0.181 0.000 0.921 104 N CB 2.588 41.005 38.487 -0.118 0.000 1.195 104 N HN 0.517 nan 8.380 nan 0.000 0.492 105 I N 3.548 123.903 120.570 -0.359 0.000 2.495 105 I HA 0.263 4.430 4.170 -0.005 0.000 0.277 105 I C -2.229 173.706 176.117 -0.304 0.000 1.045 105 I CA -1.779 59.292 61.300 -0.381 0.000 1.135 105 I CB 2.178 39.780 38.000 -0.664 0.000 1.241 105 I HN 0.136 nan 8.210 nan 0.000 0.469 106 P HA 0.240 nan 4.420 nan 0.000 0.274 106 P C 0.132 177.335 177.300 -0.162 0.000 1.246 106 P CA -0.310 62.703 63.100 -0.144 0.000 0.795 106 P CB 1.172 32.798 31.700 -0.124 0.000 1.006 107 I N -2.324 118.151 120.570 -0.158 0.000 3.246 107 I HA 0.222 4.388 4.170 -0.005 0.000 0.280 107 I C -2.283 173.518 176.117 -0.527 0.000 1.239 107 I CA -2.305 58.784 61.300 -0.353 0.000 1.336 107 I CB -1.380 36.416 38.000 -0.340 0.000 1.383 107 I HN 0.116 nan 8.210 nan 0.000 0.617 108 P HA -0.095 nan 4.420 nan 0.000 0.263 108 P C -0.070 176.898 177.300 -0.553 0.000 1.168 108 P CA 0.411 63.066 63.100 -0.743 0.000 0.759 108 P CB 0.450 31.430 31.700 -1.201 0.000 0.782 109 Q N 4.614 124.271 119.800 -0.238 0.000 2.124 109 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 109 Q C 1.602 177.586 176.000 -0.028 0.000 0.977 109 Q CA 1.893 57.639 55.803 -0.095 0.000 0.850 109 Q CB -0.677 28.065 28.738 0.007 0.000 0.901 109 Q HN 0.684 nan 8.270 nan 0.000 0.429 110 W N -0.966 120.317 121.300 -0.029 0.000 2.421 110 W HA -0.047 4.609 4.660 -0.005 0.000 0.270 110 W C 1.147 177.693 176.519 0.045 0.000 1.233 110 W CA 0.886 58.257 57.345 0.043 0.000 1.226 110 W CB -0.782 28.725 29.460 0.080 0.000 1.121 110 W HN -0.001 nan 8.180 nan 0.000 0.579 111 V N 2.182 121.724 119.914 -0.619 0.000 2.407 111 V HA -0.253 3.864 4.120 -0.005 0.000 0.245 111 V C 2.724 178.732 176.094 -0.144 0.000 1.041 111 V CA 1.438 63.410 62.300 -0.548 0.000 1.040 111 V CB -0.821 30.462 31.823 -0.899 0.000 0.671 111 V HN 0.093 nan 8.190 nan 0.000 0.455 112 L N -0.079 121.084 121.223 -0.101 0.000 2.131 112 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 112 L C 2.348 179.295 176.870 0.128 0.000 1.092 112 L CA 1.390 56.286 54.840 0.092 0.000 0.759 112 L CB -0.729 41.348 42.059 0.029 0.000 0.903 112 L HN 0.363 nan 8.230 nan 0.000 0.435 113 D N 0.401 120.864 120.400 0.105 0.000 2.117 113 D HA -0.161 4.476 4.640 -0.005 0.000 0.197 113 D C 2.282 178.669 176.300 0.146 0.000 0.987 113 D CA 1.299 55.382 54.000 0.139 0.000 0.829 113 D CB -0.069 40.835 40.800 0.174 0.000 0.961 113 D HN 0.334 nan 8.370 nan 0.000 0.460 114 I N 1.019 121.667 120.570 0.131 0.000 2.286 114 I HA -0.166 4.001 4.170 -0.005 0.000 0.248 114 I C 2.519 178.688 176.117 0.087 0.000 1.115 114 I CA 1.250 62.601 61.300 0.085 0.000 1.392 114 I CB -0.494 37.540 38.000 0.056 0.000 1.065 114 I HN 0.010 nan 8.210 nan 0.000 0.418 115 G N 0.225 109.092 108.800 0.112 0.000 2.448 115 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.219 115 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.219 115 G C 1.553 176.680 174.900 0.379 0.000 1.127 115 G CA 0.372 45.581 45.100 0.181 0.000 0.766 115 G HN 0.276 nan 8.290 nan 0.000 0.552 116 E N 0.775 121.148 120.200 0.289 0.000 2.106 116 E HA -0.037 4.310 4.350 -0.005 0.000 0.192 116 E C 2.494 179.278 176.600 0.307 0.000 0.984 116 E CA 0.834 57.418 56.400 0.307 0.000 0.806 116 E CB -0.090 29.725 29.700 0.191 0.000 0.750 116 E HN 0.367 nan 8.360 nan 0.000 0.458 117 S N 0.130 115.936 115.700 0.178 0.000 2.535 117 S HA 0.061 4.528 4.470 -0.005 0.000 0.214 117 S C 0.549 175.162 174.600 0.021 0.000 0.980 117 S CA -0.246 57.997 58.200 0.072 0.000 0.907 117 S CB 0.135 63.368 63.200 0.056 0.000 0.790 117 S HN 0.205 nan 8.310 nan 0.000 0.510 118 N N 0.318 119.077 118.700 0.098 0.000 2.685 118 N HA 0.186 4.923 4.740 -0.005 0.000 0.252 118 N C -0.027 175.603 175.510 0.199 0.000 1.261 118 N CA -0.167 52.921 53.050 0.064 0.000 0.768 118 N CB 0.451 38.944 38.487 0.010 0.000 1.304 118 N HN 0.235 nan 8.380 nan 0.000 0.536 119 H N 0.502 119.646 119.070 0.122 0.000 2.521 119 H HA -0.035 4.518 4.556 -0.005 0.000 0.286 119 H C 0.225 175.689 175.328 0.226 0.000 1.034 119 H CA 0.413 56.600 56.048 0.232 0.000 1.278 119 H CB 0.543 30.433 29.762 0.214 0.000 1.386 119 H HN 0.537 nan 8.280 nan 0.000 0.567 120 D N 1.361 121.919 120.400 0.264 0.000 2.336 120 D HA -0.028 4.608 4.640 -0.005 0.000 0.229 120 D C 1.808 178.266 176.300 0.264 0.000 1.061 120 D CA 0.329 54.487 54.000 0.265 0.000 0.875 120 D CB 0.204 41.097 40.800 0.155 0.000 0.904 120 D HN 0.653 nan 8.370 nan 0.000 0.525 121 I N -3.185 117.386 120.570 0.002 0.000 3.251 121 I HA 0.070 4.237 4.170 -0.005 0.000 0.277 121 I C 0.012 175.942 176.117 -0.312 0.000 1.268 121 I CA 0.215 61.397 61.300 -0.197 0.000 1.449 121 I CB -0.099 37.705 38.000 -0.327 0.000 1.083 121 I HN -0.336 nan 8.210 nan 0.000 0.464 122 F N 0.250 120.278 119.950 0.130 0.000 2.440 122 F HA 0.489 5.013 4.527 -0.005 0.000 0.328 122 F C 0.088 175.984 175.800 0.160 0.000 1.070 122 F CA -1.050 57.010 58.000 0.101 0.000 1.011 122 F CB 0.180 39.259 39.000 0.131 0.000 1.226 122 F HN -0.239 nan 8.300 nan 0.000 0.491 123 Y N 0.736 121.292 120.300 0.427 0.000 2.610 123 Y HA 0.268 4.815 4.550 -0.005 0.000 0.332 123 Y C 0.601 176.704 175.900 0.338 0.000 1.201 123 Y CA 0.028 58.344 58.100 0.359 0.000 1.465 123 Y CB 0.213 38.873 38.460 0.333 0.000 1.283 123 Y HN 0.425 nan 8.280 nan 0.000 0.563 124 T N 4.830 119.706 114.554 0.537 0.000 2.886 124 T HA 0.284 4.631 4.350 -0.005 0.000 0.292 124 T C -0.423 174.519 174.700 0.403 0.000 1.012 124 T CA -1.227 61.117 62.100 0.408 0.000 0.982 124 T CB 1.036 70.126 68.868 0.370 0.000 1.018 124 T HN 0.616 nan 8.240 nan 0.000 0.451 125 N N 1.577 120.429 118.700 0.254 0.000 2.447 125 N HA 0.262 4.999 4.740 -0.005 0.000 0.271 125 N C 1.014 176.385 175.510 -0.231 0.000 1.226 125 N CA -0.935 52.178 53.050 0.105 0.000 0.980 125 N CB 0.911 39.449 38.487 0.086 0.000 1.206 125 N HN 0.532 nan 8.380 nan 0.000 0.558 126 R N -0.143 119.914 120.500 -0.737 0.000 2.105 126 R HA -0.054 4.283 4.340 -0.005 0.000 0.239 126 R C 1.207 177.272 176.300 -0.390 0.000 1.135 126 R CA 1.581 57.081 56.100 -1.000 0.000 0.967 126 R CB -0.217 29.514 30.300 -0.949 0.000 0.861 126 R HN 0.657 nan 8.270 nan 0.000 0.442 127 S N -1.040 114.523 115.700 -0.229 0.000 2.603 127 S HA 0.069 4.536 4.470 -0.005 0.000 0.229 127 S C 1.058 175.639 174.600 -0.033 0.000 0.972 127 S CA 0.794 58.933 58.200 -0.103 0.000 0.935 127 S CB 0.643 63.807 63.200 -0.059 0.000 0.769 127 S HN 0.718 nan 8.310 nan 0.000 0.536 128 G N 1.117 109.909 108.800 -0.013 0.000 2.157 128 G HA2 -0.230 3.726 3.960 -0.005 0.000 0.239 128 G HA3 -0.230 3.726 3.960 -0.005 0.000 0.239 128 G C 0.135 175.092 174.900 0.094 0.000 0.982 128 G CA 0.134 45.271 45.100 0.060 0.000 0.650 128 G HN 0.454 nan 8.290 nan 0.000 0.527 129 T N 2.681 117.290 114.554 0.092 0.000 2.851 129 T HA 0.509 4.856 4.350 -0.005 0.000 0.298 129 T C 0.532 175.311 174.700 0.131 0.000 0.977 129 T CA -0.173 61.987 62.100 0.099 0.000 1.126 129 T CB 0.841 69.775 68.868 0.110 0.000 0.916 129 T HN 0.278 nan 8.240 nan 0.000 0.529 130 R N 3.522 124.075 120.500 0.088 0.000 2.312 130 R HA 0.313 4.650 4.340 -0.005 0.000 0.311 130 R C -0.063 176.237 176.300 -0.001 0.000 1.004 130 R CA -0.686 55.475 56.100 0.103 0.000 0.902 130 R CB 0.505 30.847 30.300 0.070 0.000 1.073 130 R HN 0.487 nan 8.270 nan 0.000 0.457 131 N N 2.550 121.310 118.700 0.099 0.000 2.439 131 N HA 0.078 4.815 4.740 -0.005 0.000 0.249 131 N C -0.207 175.263 175.510 -0.067 0.000 1.003 131 N CA -0.148 52.933 53.050 0.051 0.000 0.942 131 N CB 0.891 39.496 38.487 0.196 0.000 1.115 131 N HN 0.397 nan 8.380 nan 0.000 0.505 132 K N 2.003 122.207 120.400 -0.327 0.000 2.469 132 K HA 0.013 4.330 4.320 -0.005 0.000 0.201 132 K C 1.067 177.657 176.600 -0.018 0.000 1.028 132 K CA 0.077 56.043 56.287 -0.535 0.000 1.170 132 K CB 0.383 32.446 32.500 -0.730 0.000 0.874 132 K HN 0.651 nan 8.250 nan 0.000 0.507 133 E N -0.060 120.218 120.200 0.129 0.000 2.371 133 E HA -0.095 4.251 4.350 -0.005 0.000 0.194 133 E C -0.148 176.715 176.600 0.439 0.000 1.012 133 E CA 0.410 56.948 56.400 0.229 0.000 0.860 133 E CB 0.115 29.931 29.700 0.193 0.000 0.811 133 E HN 0.218 nan 8.360 nan 0.000 0.502 134 Y N -0.175 120.313 120.300 0.313 0.000 2.641 134 Y HA 0.334 4.880 4.550 -0.005 0.000 0.333 134 Y C -1.713 174.333 175.900 0.243 0.000 1.174 134 Y CA -1.146 57.148 58.100 0.324 0.000 1.057 134 Y CB 1.275 39.923 38.460 0.313 0.000 1.322 134 Y HN -0.126 nan 8.280 nan 0.000 0.457 135 L N 3.843 124.794 121.223 -0.452 0.000 2.319 135 L HA 0.292 4.629 4.340 -0.005 0.000 0.280 135 L C 0.689 177.238 176.870 -0.535 0.000 1.099 135 L CA -0.411 54.186 54.840 -0.404 0.000 0.828 135 L CB 1.173 42.970 42.059 -0.437 0.000 1.150 135 L HN 0.758 nan 8.230 nan 0.000 0.442 136 T N 1.600 115.801 114.554 -0.589 0.000 2.939 136 T HA -0.055 4.292 4.350 -0.005 0.000 0.319 136 T C 1.135 175.586 174.700 -0.415 0.000 1.082 136 T CA 0.008 61.557 62.100 -0.919 0.000 1.133 136 T CB 0.925 69.548 68.868 -0.409 0.000 1.019 136 T HN 0.463 nan 8.240 nan 0.000 0.548 137 V N 4.646 124.380 119.914 -0.300 0.000 2.867 137 V HA 0.075 4.192 4.120 -0.005 0.000 0.260 137 V C 2.244 178.317 176.094 -0.035 0.000 1.099 137 V CA 2.471 64.675 62.300 -0.160 0.000 1.122 137 V CB -1.153 30.510 31.823 -0.267 0.000 0.708 137 V HN 1.072 nan 8.190 nan 0.000 0.490 138 G N 0.048 108.847 108.800 -0.001 0.000 2.470 138 G HA2 -0.154 3.802 3.960 -0.005 0.000 0.220 138 G HA3 -0.154 3.802 3.960 -0.005 0.000 0.220 138 G C 1.262 176.095 174.900 -0.112 0.000 1.121 138 G CA 1.298 46.442 45.100 0.073 0.000 0.766 138 G HN 1.046 nan 8.290 nan 0.000 0.553 139 V N -2.747 117.040 119.914 -0.212 0.000 3.121 139 V HA 0.295 4.412 4.120 -0.005 0.000 0.344 139 V C 1.159 177.184 176.094 -0.115 0.000 1.390 139 V CA 0.098 62.210 62.300 -0.313 0.000 1.177 139 V CB 0.401 32.022 31.823 -0.337 0.000 1.163 139 V HN -0.084 nan 8.190 nan 0.000 0.484 140 D N 2.809 123.177 120.400 -0.054 0.000 2.123 140 D HA -0.141 4.496 4.640 -0.005 0.000 0.196 140 D C 1.238 177.515 176.300 -0.038 0.000 0.992 140 D CA 2.146 56.141 54.000 -0.009 0.000 0.833 140 D CB -0.150 40.703 40.800 0.088 0.000 0.954 140 D HN 0.704 nan 8.370 nan 0.000 0.455 141 N N 0.160 118.841 118.700 -0.032 0.000 2.328 141 N HA 0.067 4.804 4.740 -0.005 0.000 0.247 141 N C -0.763 174.720 175.510 -0.044 0.000 1.165 141 N CA -0.139 52.895 53.050 -0.026 0.000 0.873 141 N CB 0.906 39.393 38.487 0.000 0.000 1.125 141 N HN -0.071 nan 8.380 nan 0.000 0.513 142 E N 1.741 121.885 120.200 -0.094 0.000 2.109 142 E HA 0.151 4.498 4.350 -0.005 0.000 0.278 142 E C -2.238 174.283 176.600 -0.132 0.000 0.954 142 E CA -2.050 54.263 56.400 -0.146 0.000 0.779 142 E CB 1.483 30.980 29.700 -0.339 0.000 1.093 142 E HN 0.133 nan 8.360 nan 0.000 0.401 143 P HA 0.104 nan 4.420 nan 0.000 0.225 143 P C 0.596 177.816 177.300 -0.133 0.000 1.768 143 P CA 0.181 63.245 63.100 -0.061 0.000 0.943 143 P CB -0.676 31.011 31.700 -0.021 0.000 1.936 144 I N -4.646 115.722 120.570 -0.336 0.000 3.976 144 I HA 0.336 4.503 4.170 -0.005 0.000 0.337 144 I C -0.470 175.258 176.117 -0.649 0.000 1.359 144 I CA -0.453 60.554 61.300 -0.488 0.000 1.098 144 I CB -0.211 37.419 38.000 -0.616 0.000 1.027 144 I HN -0.258 nan 8.210 nan 0.000 0.394 145 F N 3.375 123.283 119.950 -0.070 0.000 2.318 145 F HA 0.463 4.987 4.527 -0.005 0.000 0.356 145 F C 0.312 176.124 175.800 0.019 0.000 1.109 145 F CA -0.905 57.059 58.000 -0.060 0.000 1.234 145 F CB -0.485 38.536 39.000 0.035 0.000 1.545 145 F HN 0.131 nan 8.300 nan 0.000 0.534 146 H N 1.041 120.221 119.070 0.184 0.000 2.626 146 H HA -0.196 4.357 4.556 -0.005 0.000 0.317 146 H C 1.513 176.881 175.328 0.066 0.000 1.140 146 H CA 0.749 56.854 56.048 0.096 0.000 1.134 146 H CB -1.232 28.567 29.762 0.060 0.000 1.486 146 H HN 0.928 nan 8.280 nan 0.000 0.417 147 G N -0.918 107.961 108.800 0.132 0.000 2.284 147 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.230 147 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.230 147 G C 0.563 175.513 174.900 0.083 0.000 1.021 147 G CA 0.270 45.421 45.100 0.085 0.000 0.619 147 G HN 0.588 nan 8.290 nan 0.000 0.510 148 R N 1.283 121.865 120.500 0.138 0.000 2.536 148 R HA 0.595 4.932 4.340 -0.005 0.000 0.279 148 R C 0.799 177.200 176.300 0.169 0.000 1.001 148 R CA 0.157 56.336 56.100 0.131 0.000 1.027 148 R CB 0.952 31.340 30.300 0.147 0.000 1.096 148 R HN 0.391 nan 8.270 nan 0.000 0.502 149 T N -1.839 112.766 114.554 0.085 0.000 2.847 149 T HA 0.322 4.669 4.350 -0.005 0.000 0.279 149 T C 1.299 175.986 174.700 -0.022 0.000 0.984 149 T CA -0.394 61.751 62.100 0.074 0.000 0.988 149 T CB 1.504 70.362 68.868 -0.017 0.000 1.040 149 T HN 0.592 nan 8.240 nan 0.000 0.528 150 A N 0.345 123.086 122.820 -0.130 0.000 1.930 150 A HA 0.068 4.384 4.320 -0.005 0.000 0.217 150 A C 2.290 179.291 177.584 -0.971 0.000 1.175 150 A CA 1.041 52.671 52.037 -0.678 0.000 0.627 150 A CB -1.047 17.601 19.000 -0.586 0.000 0.815 150 A HN 0.863 nan 8.150 nan 0.000 0.443 151 I N -0.436 119.859 120.570 -0.458 0.000 2.394 151 I HA -0.240 3.927 4.170 -0.005 0.000 0.251 151 I C 2.388 178.350 176.117 -0.259 0.000 1.136 151 I CA 1.413 62.540 61.300 -0.288 0.000 1.425 151 I CB -0.445 37.499 38.000 -0.093 0.000 1.079 151 I HN 0.457 nan 8.210 nan 0.000 0.425 152 E N 0.941 121.020 120.200 -0.201 0.000 2.106 152 E HA -0.179 4.168 4.350 -0.005 0.000 0.192 152 E C 2.287 178.814 176.600 -0.122 0.000 0.984 152 E CA 1.095 57.433 56.400 -0.102 0.000 0.806 152 E CB -0.008 29.673 29.700 -0.031 0.000 0.750 152 E HN 0.494 nan 8.360 nan 0.000 0.458 153 I N 0.518 120.919 120.570 -0.282 0.000 2.127 153 I HA -0.302 3.865 4.170 -0.005 0.000 0.241 153 I C 2.096 178.037 176.117 -0.293 0.000 1.075 153 I CA 1.237 62.385 61.300 -0.255 0.000 1.334 153 I CB -0.381 37.307 38.000 -0.520 0.000 1.040 153 I HN 0.120 nan 8.210 nan 0.000 0.405 154 Y N 0.153 120.110 120.300 -0.571 0.000 2.224 154 Y HA -0.222 4.325 4.550 -0.005 0.000 0.289 154 Y C 2.985 178.784 175.900 -0.168 0.000 1.146 154 Y CA 1.215 58.831 58.100 -0.808 0.000 1.182 154 Y CB -1.329 36.490 38.460 -1.068 0.000 0.983 154 Y HN 0.130 nan 8.280 nan 0.000 0.524 155 S N -0.226 115.486 115.700 0.021 0.000 2.355 155 S HA -0.162 4.304 4.470 -0.005 0.000 0.222 155 S C 1.732 176.387 174.600 0.093 0.000 1.031 155 S CA 1.531 59.764 58.200 0.055 0.000 0.993 155 S CB -0.334 62.871 63.200 0.009 0.000 0.859 155 S HN 0.409 nan 8.310 nan 0.000 0.453 156 D N -0.248 120.230 120.400 0.129 0.000 2.144 156 D HA -0.084 4.553 4.640 -0.005 0.000 0.199 156 D C 1.575 177.991 176.300 0.193 0.000 0.984 156 D CA 1.055 55.163 54.000 0.180 0.000 0.834 156 D CB -0.518 40.450 40.800 0.280 0.000 0.955 156 D HN 0.574 nan 8.370 nan 0.000 0.465 157 Y N 1.113 121.523 120.300 0.184 0.000 2.097 157 Y HA -0.213 4.334 4.550 -0.005 0.000 0.282 157 Y C 2.465 178.473 175.900 0.181 0.000 1.152 157 Y CA 1.678 59.916 58.100 0.228 0.000 1.136 157 Y CB -0.227 38.534 38.460 0.501 0.000 0.975 157 Y HN -0.147 nan 8.280 nan 0.000 0.498 158 M N -0.140 119.693 119.600 0.389 0.000 2.213 158 M HA -0.244 4.232 4.480 -0.005 0.000 0.263 158 M C 2.028 178.234 176.300 -0.157 0.000 1.062 158 M CA 1.790 57.186 55.300 0.161 0.000 1.105 158 M CB -0.273 32.427 32.600 0.166 0.000 1.385 158 M HN 0.193 nan 8.290 nan 0.000 0.417 159 K N -0.532 119.785 120.400 -0.138 0.000 2.062 159 K HA -0.091 4.226 4.320 -0.005 0.000 0.205 159 K C 2.267 178.749 176.600 -0.195 0.000 1.051 159 K CA 1.497 57.662 56.287 -0.203 0.000 0.941 159 K CB -0.255 32.179 32.500 -0.109 0.000 0.719 159 K HN 0.162 nan 8.250 nan 0.000 0.440 160 S N 0.591 116.173 115.700 -0.198 0.000 2.382 160 S HA -0.163 4.304 4.470 -0.005 0.000 0.228 160 S C 1.765 176.106 174.600 -0.431 0.000 1.027 160 S CA 0.938 58.994 58.200 -0.239 0.000 0.991 160 S CB -0.301 62.632 63.200 -0.445 0.000 0.823 160 S HN 0.332 nan 8.310 nan 0.000 0.469 161 F N 2.866 122.415 119.950 -0.668 0.000 2.102 161 F HA -0.031 4.493 4.527 -0.006 0.000 0.298 161 F C 2.588 178.045 175.800 -0.571 0.000 1.105 161 F CA 1.915 59.286 58.000 -1.047 0.000 1.239 161 F CB -0.397 38.217 39.000 -0.642 0.000 0.991 161 F HN 0.110 nan 8.300 nan 0.000 0.474 162 R N 0.857 121.269 120.500 -0.147 0.000 2.096 162 R HA -0.175 4.162 4.340 -0.005 0.000 0.235 162 R C 2.021 178.192 176.300 -0.215 0.000 1.127 162 R CA 2.156 58.195 56.100 -0.101 0.000 0.968 162 R CB -0.514 29.624 30.300 -0.270 0.000 0.861 162 R HN 0.445 nan 8.270 nan 0.000 0.440 163 E N -0.171 119.877 120.200 -0.254 0.000 2.072 163 E HA -0.080 4.266 4.350 -0.005 0.000 0.190 163 E C 1.783 178.229 176.600 -0.257 0.000 0.982 163 E CA 0.941 57.219 56.400 -0.203 0.000 0.803 163 E CB -0.055 29.557 29.700 -0.147 0.000 0.755 163 E HN 0.401 nan 8.360 nan 0.000 0.453 164 N N -0.108 118.341 118.700 -0.418 0.000 2.457 164 N HA -0.031 4.706 4.740 -0.005 0.000 0.180 164 N C 0.803 176.046 175.510 -0.445 0.000 1.050 164 N CA 0.722 53.508 53.050 -0.439 0.000 0.906 164 N CB 0.287 38.369 38.487 -0.675 0.000 0.968 164 N HN 0.164 nan 8.380 nan 0.000 0.445 165 M N 0.268 119.537 119.600 -0.552 0.000 2.484 165 M HA 0.135 4.612 4.480 -0.005 0.000 0.307 165 M C 1.616 177.790 176.300 -0.210 0.000 1.149 165 M CA 0.063 55.136 55.300 -0.379 0.000 0.972 165 M CB -0.390 31.756 32.600 -0.756 0.000 1.400 165 M HN -0.026 nan 8.290 nan 0.000 0.508 166 S N 1.530 117.103 115.700 -0.212 0.000 2.392 166 S HA -0.212 4.255 4.470 -0.005 0.000 0.232 166 S C 1.409 175.932 174.600 -0.129 0.000 1.041 166 S CA 1.997 60.118 58.200 -0.132 0.000 1.026 166 S CB -0.598 62.528 63.200 -0.122 0.000 0.845 166 S HN 0.580 nan 8.310 nan 0.000 0.465 167 D N 0.982 121.241 120.400 -0.236 0.000 2.149 167 D HA -0.101 4.535 4.640 -0.005 0.000 0.201 167 D C 1.554 177.708 176.300 -0.243 0.000 0.972 167 D CA 0.757 54.587 54.000 -0.284 0.000 0.835 167 D CB -0.809 39.736 40.800 -0.426 0.000 0.966 167 D HN 0.488 nan 8.370 nan 0.000 0.476 168 F N 0.772 120.685 119.950 -0.062 0.000 2.259 168 F HA 0.139 4.662 4.527 -0.006 0.000 0.298 168 F C 2.470 178.262 175.800 -0.015 0.000 1.088 168 F CA 0.418 58.396 58.000 -0.037 0.000 1.358 168 F CB -0.538 38.427 39.000 -0.059 0.000 1.040 168 F HN -0.089 nan 8.300 nan 0.000 0.505 169 L N -0.816 120.491 121.223 0.140 0.000 2.156 169 L HA -0.096 4.241 4.340 -0.005 0.000 0.208 169 L C 2.518 179.432 176.870 0.073 0.000 1.095 169 L CA 0.816 55.721 54.840 0.108 0.000 0.770 169 L CB -0.475 41.649 42.059 0.108 0.000 0.914 169 L HN -0.030 nan 8.230 nan 0.000 0.439 170 E N 0.461 120.682 120.200 0.036 0.000 2.028 170 E HA -0.171 4.176 4.350 -0.005 0.000 0.191 170 E C 2.352 178.970 176.600 0.031 0.000 0.988 170 E CA 1.661 58.071 56.400 0.017 0.000 0.799 170 E CB -0.123 29.564 29.700 -0.021 0.000 0.755 170 E HN 0.436 nan 8.360 nan 0.000 0.447 171 S N -0.949 114.777 115.700 0.042 0.000 2.547 171 S HA 0.023 4.490 4.470 -0.005 0.000 0.235 171 S C 1.524 176.173 174.600 0.082 0.000 0.980 171 S CA 1.082 59.319 58.200 0.062 0.000 0.941 171 S CB -0.274 62.978 63.200 0.086 0.000 0.763 171 S HN 0.395 nan 8.310 nan 0.000 0.532 172 G N 0.646 109.499 108.800 0.089 0.000 2.136 172 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.242 172 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.242 172 G C 0.392 175.358 174.900 0.110 0.000 0.989 172 G CA 0.377 45.530 45.100 0.089 0.000 0.682 172 G HN 0.664 nan 8.290 nan 0.000 0.522 173 L N 0.197 121.502 121.223 0.136 0.000 2.056 173 L HA 0.380 4.717 4.340 -0.005 0.000 0.207 173 L C 1.519 178.449 176.870 0.101 0.000 1.078 173 L CA 1.437 56.356 54.840 0.132 0.000 0.749 173 L CB 0.007 42.163 42.059 0.161 0.000 0.901 173 L HN 0.390 nan 8.230 nan 0.000 0.433 174 I N 1.125 121.753 120.570 0.097 0.000 2.325 174 I HA 0.094 4.261 4.170 -0.005 0.000 0.291 174 I C 1.096 177.243 176.117 0.050 0.000 1.019 174 I CA -0.069 61.269 61.300 0.063 0.000 1.302 174 I CB 1.169 39.215 38.000 0.077 0.000 1.401 174 I HN 0.224 nan 8.210 nan 0.000 0.485 175 I N 1.700 122.293 120.570 0.038 0.000 3.941 175 I HA 0.322 4.489 4.170 -0.005 0.000 0.321 175 I C -0.443 175.686 176.117 0.019 0.000 1.284 175 I CA -0.016 61.318 61.300 0.057 0.000 1.226 175 I CB 0.090 38.158 38.000 0.113 0.000 1.045 175 I HN 0.612 nan 8.210 nan 0.000 0.420 176 D N 0.337 120.705 120.400 -0.054 0.000 2.685 176 D HA 0.397 5.034 4.640 -0.005 0.000 0.236 176 D C -1.155 175.029 176.300 -0.192 0.000 1.233 176 D CA -0.583 53.358 54.000 -0.098 0.000 0.760 176 D CB 1.280 42.059 40.800 -0.035 0.000 1.410 176 D HN -0.082 nan 8.370 nan 0.000 0.439 177 I N 1.097 121.503 120.570 -0.273 0.000 2.355 177 I HA 0.311 4.477 4.170 -0.005 0.000 0.288 177 I C -0.184 175.789 176.117 -0.240 0.000 0.999 177 I CA -0.475 60.603 61.300 -0.370 0.000 1.163 177 I CB 1.186 38.764 38.000 -0.703 0.000 1.316 177 I HN 0.626 nan 8.210 nan 0.000 0.454 178 E N 6.336 126.411 120.200 -0.208 0.000 2.115 178 E HA 0.366 4.713 4.350 -0.005 0.000 0.282 178 E C -1.134 175.372 176.600 -0.157 0.000 0.987 178 E CA -0.533 55.777 56.400 -0.150 0.000 0.797 178 E CB 1.328 30.951 29.700 -0.128 0.000 1.086 178 E HN 0.372 nan 8.360 nan 0.000 0.397 179 V N 4.602 124.449 119.914 -0.112 0.000 2.408 179 V HA 0.278 4.395 4.120 -0.005 0.000 0.267 179 V C 0.966 177.011 176.094 -0.082 0.000 1.047 179 V CA -0.344 61.908 62.300 -0.080 0.000 0.937 179 V CB 0.992 32.788 31.823 -0.046 0.000 0.999 179 V HN 0.784 nan 8.190 nan 0.000 0.472 180 G N 4.233 112.983 108.800 -0.083 0.000 2.398 180 G HA2 0.411 4.368 3.960 -0.005 0.000 0.246 180 G HA3 0.411 4.368 3.960 -0.005 0.000 0.246 180 G C 0.201 175.092 174.900 -0.016 0.000 1.289 180 G CA -0.289 44.781 45.100 -0.050 0.000 0.869 180 G HN 0.757 nan 8.290 nan 0.000 0.543 181 L N 2.061 123.215 121.223 -0.115 0.000 3.184 181 L HA 0.441 4.777 4.340 -0.005 0.000 0.283 181 L C 1.068 177.733 176.870 -0.341 0.000 1.218 181 L CA 0.277 55.072 54.840 -0.076 0.000 1.028 181 L CB 0.136 42.169 42.059 -0.044 0.000 1.400 181 L HN 0.866 nan 8.230 nan 0.000 0.591 182 G N -0.637 107.617 108.800 -0.910 0.000 2.360 182 G HA2 0.166 4.123 3.960 -0.005 0.000 0.276 182 G HA3 0.166 4.123 3.960 -0.005 0.000 0.276 182 G C -3.171 171.187 174.900 -0.904 0.000 1.256 182 G CA -0.702 43.503 45.100 -1.492 0.000 0.890 182 G HN -0.316 nan 8.290 nan 0.000 0.486 183 P HA 0.371 nan 4.420 nan 0.000 0.265 183 P C 0.639 177.732 177.300 -0.345 0.000 1.193 183 P CA 1.874 64.836 63.100 -0.230 0.000 0.765 183 P CB 1.153 32.748 31.700 -0.176 0.000 0.823 184 A N 3.675 126.296 122.820 -0.331 0.000 2.816 184 A HA -0.120 4.197 4.320 -0.005 0.000 0.270 184 A C 1.614 178.754 177.584 -0.741 0.000 1.413 184 A CA 1.580 53.401 52.037 -0.360 0.000 0.866 184 A CB -2.440 16.495 19.000 -0.108 0.000 1.032 184 A HN 1.035 nan 8.150 nan 0.000 0.642 185 G N -2.113 105.903 108.800 -1.306 0.000 2.184 185 G HA2 -0.279 3.677 3.960 -0.005 0.000 0.264 185 G HA3 -0.279 3.677 3.960 -0.005 0.000 0.264 185 G C -0.141 174.555 174.900 -0.340 0.000 0.975 185 G CA 1.035 45.711 45.100 -0.706 0.000 0.642 185 G HN 1.317 nan 8.290 nan 0.000 0.536 186 E N -0.398 119.621 120.200 -0.302 0.000 2.313 186 E HA 0.517 4.863 4.350 -0.005 0.000 0.272 186 E C -0.043 176.466 176.600 -0.153 0.000 1.038 186 E CA -1.033 55.279 56.400 -0.146 0.000 0.863 186 E CB 1.646 31.312 29.700 -0.057 0.000 1.060 186 E HN 0.159 nan 8.360 nan 0.000 0.402 187 L N 4.478 125.678 121.223 -0.038 0.000 2.462 187 L HA 0.149 4.486 4.340 -0.005 0.000 0.283 187 L C -0.243 176.587 176.870 -0.067 0.000 1.166 187 L CA 0.808 55.628 54.840 -0.034 0.000 0.964 187 L CB -1.139 40.954 42.059 0.057 0.000 1.294 187 L HN 0.619 nan 8.230 nan 0.000 0.449 188 R N 2.104 122.438 120.500 -0.276 0.000 2.789 188 R HA 0.334 4.671 4.340 -0.005 0.000 0.279 188 R C -1.594 174.385 176.300 -0.535 0.000 1.010 188 R CA -1.003 54.841 56.100 -0.426 0.000 0.855 188 R CB 0.345 30.474 30.300 -0.286 0.000 1.312 188 R HN 0.111 nan 8.270 nan 0.000 0.479 189 Y N 0.511 120.546 120.300 -0.443 0.000 2.335 189 Y HA 0.408 4.955 4.550 -0.005 0.000 0.323 189 Y C -1.684 173.978 175.900 -0.398 0.000 1.224 189 Y CA -2.232 55.536 58.100 -0.553 0.000 1.241 189 Y CB 1.330 39.548 38.460 -0.403 0.000 1.235 189 Y HN 0.387 nan 8.280 nan 0.000 0.492 190 P HA 0.039 nan 4.420 nan 0.000 0.225 190 P C 0.064 177.295 177.300 -0.114 0.000 1.813 190 P CA 0.049 63.026 63.100 -0.205 0.000 1.013 190 P CB -0.042 31.605 31.700 -0.087 0.000 1.961 191 S N 0.371 116.030 115.700 -0.068 0.000 2.522 191 S HA -0.086 4.381 4.470 -0.005 0.000 0.227 191 S C 0.661 175.315 174.600 0.090 0.000 0.986 191 S CA 0.050 58.301 58.200 0.085 0.000 0.929 191 S CB -0.969 62.295 63.200 0.107 0.000 0.769 191 S HN 0.420 nan 8.310 nan 0.000 0.529 192 Y N 0.004 120.116 120.300 -0.313 0.000 2.490 192 Y HA 0.609 5.155 4.550 -0.005 0.000 0.346 192 Y C -3.201 172.370 175.900 -0.548 0.000 1.023 192 Y CA -3.756 53.861 58.100 -0.806 0.000 1.142 192 Y CB -0.161 37.301 38.460 -1.662 0.000 1.126 192 Y HN -0.014 nan 8.280 nan 0.000 0.647 193 P HA 0.030 nan 4.420 nan 0.000 0.276 193 P C 0.304 177.567 177.300 -0.062 0.000 1.253 193 P CA 0.114 63.065 63.100 -0.249 0.000 0.766 193 P CB 2.172 33.709 31.700 -0.271 0.000 0.845 194 Q N 3.475 123.310 119.800 0.059 0.000 2.079 194 Q HA -0.129 4.208 4.340 -0.005 0.000 0.200 194 Q C 1.726 177.742 176.000 0.026 0.000 0.974 194 Q CA 2.180 58.060 55.803 0.128 0.000 0.840 194 Q CB -0.181 28.634 28.738 0.128 0.000 0.898 194 Q HN 0.560 nan 8.270 nan 0.000 0.430 195 S N -0.027 115.663 115.700 -0.016 0.000 2.440 195 S HA -0.169 4.298 4.470 -0.005 0.000 0.238 195 S C 1.423 176.000 174.600 -0.038 0.000 1.010 195 S CA 1.181 59.364 58.200 -0.028 0.000 0.972 195 S CB -0.149 63.029 63.200 -0.037 0.000 0.774 195 S HN 0.468 nan 8.310 nan 0.000 0.501 196 Q N 0.369 120.118 119.800 -0.085 0.000 2.247 196 Q HA 0.372 4.709 4.340 -0.005 0.000 0.204 196 Q C 1.179 177.147 176.000 -0.052 0.000 0.872 196 Q CA 0.238 55.989 55.803 -0.087 0.000 0.951 196 Q CB 0.573 29.200 28.738 -0.185 0.000 1.099 196 Q HN 0.768 nan 8.270 nan 0.000 0.501 197 G N 0.776 109.562 108.800 -0.023 0.000 2.195 197 G HA2 -0.255 3.701 3.960 -0.005 0.000 0.224 197 G HA3 -0.255 3.701 3.960 -0.005 0.000 0.224 197 G C -0.269 174.660 174.900 0.048 0.000 0.990 197 G CA -0.274 44.840 45.100 0.022 0.000 0.639 197 G HN 0.435 nan 8.290 nan 0.000 0.514 198 W N 2.116 123.331 121.300 -0.141 0.000 2.231 198 W HA 0.525 5.182 4.660 -0.005 0.000 0.341 198 W C 0.258 176.781 176.519 0.007 0.000 1.298 198 W CA 0.742 58.060 57.345 -0.045 0.000 1.266 198 W CB 0.418 29.833 29.460 -0.075 0.000 1.172 198 W HN 0.219 nan 8.180 nan 0.000 0.568 199 E N 5.571 125.065 120.200 -1.176 0.000 2.290 199 E HA 0.121 4.468 4.350 -0.005 0.000 0.274 199 E C -1.356 174.268 176.600 -1.627 0.000 0.889 199 E CA -1.226 54.492 56.400 -1.137 0.000 0.760 199 E CB 1.501 30.899 29.700 -0.504 0.000 1.206 199 E HN 0.316 nan 8.360 nan 0.000 0.419 200 F N 5.518 124.459 119.950 -1.682 0.000 2.629 200 F HA 0.086 4.610 4.527 -0.005 0.000 0.377 200 F C -1.543 173.874 175.800 -0.638 0.000 1.101 200 F CA -0.933 56.383 58.000 -1.141 0.000 1.301 200 F CB 0.758 39.310 39.000 -0.746 0.000 1.062 200 F HN 0.258 nan 8.300 nan 0.000 0.583 201 P HA 0.218 nan 4.420 nan 0.000 0.228 201 P C -0.089 177.132 177.300 -0.132 0.000 1.873 201 P CA -0.208 62.107 63.100 -1.309 0.000 1.033 201 P CB 0.046 30.799 31.700 -1.579 0.000 1.707 202 G N 1.444 110.221 108.800 -0.038 0.000 2.484 202 G HA2 0.061 4.018 3.960 -0.005 0.000 0.235 202 G HA3 0.061 4.018 3.960 -0.005 0.000 0.235 202 G C 1.191 176.554 174.900 0.770 0.000 1.282 202 G CA -0.540 44.792 45.100 0.386 0.000 0.857 202 G HN 0.395 nan 8.290 nan 0.000 0.571 203 I N 0.327 121.121 120.570 0.373 0.000 2.830 203 I HA 0.280 4.447 4.170 -0.005 0.000 0.263 203 I C 1.224 177.404 176.117 0.105 0.000 1.230 203 I CA 0.548 61.902 61.300 0.091 0.000 1.480 203 I CB -0.857 36.893 38.000 -0.416 0.000 1.095 203 I HN 0.954 nan 8.210 nan 0.000 0.455 204 G N 1.387 110.376 108.800 0.316 0.000 2.796 204 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.571 204 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.571 204 G C -0.786 174.110 174.900 -0.007 0.000 1.370 204 G CA -0.326 44.942 45.100 0.280 0.000 0.856 204 G HN 0.579 nan 8.290 nan 0.000 0.538 205 E N -1.094 119.083 120.200 -0.039 0.000 2.312 205 E HA 0.569 4.916 4.350 -0.005 0.000 0.267 205 E C -0.667 175.844 176.600 -0.148 0.000 0.894 205 E CA -0.846 55.383 56.400 -0.286 0.000 0.773 205 E CB 1.423 30.760 29.700 -0.606 0.000 1.241 205 E HN 0.318 nan 8.360 nan 0.000 0.432 206 F N 1.586 121.499 119.950 -0.062 0.000 2.518 206 F HA 0.039 4.563 4.527 -0.005 0.000 0.359 206 F C 1.255 177.123 175.800 0.114 0.000 1.118 206 F CA 0.140 58.094 58.000 -0.076 0.000 1.287 206 F CB 0.566 39.413 39.000 -0.256 0.000 1.132 206 F HN 0.210 nan 8.300 nan 0.000 0.587 207 Q N 2.853 122.839 119.800 0.310 0.000 2.354 207 Q HA 0.188 4.525 4.340 -0.005 0.000 0.372 207 Q C -0.005 176.235 176.000 0.400 0.000 0.923 207 Q CA 0.031 56.038 55.803 0.340 0.000 1.123 207 Q CB 0.653 29.512 28.738 0.201 0.000 1.298 207 Q HN 0.770 nan 8.270 nan 0.000 0.419 208 C N -2.083 117.406 119.300 0.314 0.000 2.557 208 C HA 0.473 4.930 4.460 -0.005 0.000 0.281 208 C C 0.547 175.522 174.990 -0.025 0.000 1.490 208 C CA -0.705 58.453 59.018 0.233 0.000 1.771 208 C CB -1.657 26.261 27.740 0.297 0.000 2.887 208 C HN 0.323 nan 8.230 nan 0.000 0.527 209 Y N 1.396 121.852 120.300 0.261 0.000 2.507 209 Y HA 0.198 4.745 4.550 -0.005 0.000 0.254 209 Y C 0.951 176.971 175.900 0.200 0.000 1.171 209 Y CA -0.756 57.455 58.100 0.185 0.000 1.238 209 Y CB -0.324 38.202 38.460 0.110 0.000 1.148 209 Y HN 0.525 nan 8.280 nan 0.000 0.525 210 D N 0.100 120.717 120.400 0.362 0.000 2.382 210 D HA -0.002 4.635 4.640 -0.005 0.000 0.240 210 D C 1.272 177.695 176.300 0.205 0.000 1.146 210 D CA -0.380 53.798 54.000 0.298 0.000 0.897 210 D CB 0.874 41.882 40.800 0.347 0.000 1.197 210 D HN 0.291 nan 8.370 nan 0.000 0.432 211 K N 0.555 120.994 120.400 0.064 0.000 2.160 211 K HA -0.316 4.001 4.320 -0.005 0.000 0.206 211 K C 1.313 177.859 176.600 -0.091 0.000 1.047 211 K CA 1.264 57.505 56.287 -0.077 0.000 0.930 211 K CB -0.613 31.735 32.500 -0.253 0.000 0.720 211 K HN 0.531 nan 8.250 nan 0.000 0.450 212 Y N 1.584 121.963 120.300 0.131 0.000 2.133 212 Y HA -0.082 4.465 4.550 -0.005 0.000 0.287 212 Y C 2.327 178.351 175.900 0.207 0.000 1.134 212 Y CA 1.142 59.323 58.100 0.135 0.000 1.133 212 Y CB -0.402 38.118 38.460 0.100 0.000 0.987 212 Y HN -0.082 nan 8.280 nan 0.000 0.502 213 L N -0.090 121.381 121.223 0.414 0.000 2.141 213 L HA -0.184 4.153 4.340 -0.005 0.000 0.209 213 L C 2.469 179.611 176.870 0.453 0.000 1.094 213 L CA 1.277 56.419 54.840 0.502 0.000 0.763 213 L CB -0.434 41.941 42.059 0.525 0.000 0.908 213 L HN 0.178 nan 8.230 nan 0.000 0.437 214 K N 0.543 121.107 120.400 0.274 0.000 2.097 214 K HA -0.171 4.145 4.320 -0.005 0.000 0.206 214 K C 2.107 178.812 176.600 0.176 0.000 1.049 214 K CA 1.318 57.711 56.287 0.176 0.000 0.933 214 K CB -0.017 32.556 32.500 0.121 0.000 0.717 214 K HN 0.268 nan 8.250 nan 0.000 0.442 215 A N 1.153 124.070 122.820 0.163 0.000 1.968 215 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 215 A C 1.919 179.604 177.584 0.170 0.000 1.169 215 A CA 1.656 53.770 52.037 0.127 0.000 0.638 215 A CB -0.478 18.580 19.000 0.097 0.000 0.812 215 A HN 0.460 nan 8.150 nan 0.000 0.446 216 D N -0.983 119.585 120.400 0.280 0.000 2.097 216 D HA -0.158 4.478 4.640 -0.005 0.000 0.197 216 D C 1.714 178.197 176.300 0.304 0.000 0.984 216 D CA 1.284 55.504 54.000 0.367 0.000 0.826 216 D CB -0.235 40.902 40.800 0.560 0.000 0.973 216 D HN 0.343 nan 8.370 nan 0.000 0.460 217 F N 1.824 121.763 119.950 -0.017 0.000 2.146 217 F HA -0.050 4.474 4.527 -0.005 0.000 0.298 217 F C 2.357 178.028 175.800 -0.216 0.000 1.096 217 F CA 1.313 58.975 58.000 -0.563 0.000 1.275 217 F CB -0.224 38.205 39.000 -0.952 0.000 1.008 217 F HN -0.163 nan 8.300 nan 0.000 0.480 218 K N 0.161 120.508 120.400 -0.088 0.000 2.097 218 K HA -0.159 4.158 4.320 -0.005 0.000 0.206 218 K C 2.153 178.668 176.600 -0.142 0.000 1.049 218 K CA 1.201 57.413 56.287 -0.126 0.000 0.933 218 K CB -0.350 32.148 32.500 -0.005 0.000 0.717 218 K HN 0.335 nan 8.250 nan 0.000 0.442 219 A N 0.802 123.587 122.820 -0.059 0.000 1.929 219 A HA 0.000 4.317 4.320 -0.005 0.000 0.216 219 A C 2.261 179.819 177.584 -0.043 0.000 1.176 219 A CA 1.486 53.507 52.037 -0.027 0.000 0.628 219 A CB -0.561 18.466 19.000 0.044 0.000 0.816 219 A HN 0.438 nan 8.150 nan 0.000 0.444 220 A N 0.144 122.938 122.820 -0.044 0.000 1.877 220 A HA -0.025 4.291 4.320 -0.005 0.000 0.216 220 A C 2.305 179.862 177.584 -0.044 0.000 1.186 220 A CA 2.240 54.309 52.037 0.053 0.000 0.620 220 A CB -1.273 17.812 19.000 0.142 0.000 0.822 220 A HN 1.094 nan 8.150 nan 0.000 0.443 221 V N -2.388 117.313 119.914 -0.355 0.000 2.515 221 V HA -0.017 4.099 4.120 -0.005 0.000 0.250 221 V C 2.507 178.363 176.094 -0.397 0.000 1.058 221 V CA 1.723 63.714 62.300 -0.514 0.000 1.064 221 V CB -1.485 29.986 31.823 -0.587 0.000 0.675 221 V HN 0.498 nan 8.190 nan 0.000 0.461 222 A N 0.690 123.345 122.820 -0.273 0.000 1.930 222 A HA -0.091 4.226 4.320 -0.005 0.000 0.217 222 A C 2.435 179.907 177.584 -0.188 0.000 1.175 222 A CA 1.626 53.530 52.037 -0.222 0.000 0.627 222 A CB -0.531 18.379 19.000 -0.150 0.000 0.815 222 A HN 0.543 nan 8.150 nan 0.000 0.443 223 R N -0.526 119.900 120.500 -0.123 0.000 2.115 223 R HA -0.029 4.308 4.340 -0.005 0.000 0.230 223 R C 2.023 178.268 176.300 -0.092 0.000 1.111 223 R CA 1.053 57.112 56.100 -0.069 0.000 0.976 223 R CB -0.361 29.946 30.300 0.011 0.000 0.870 223 R HN 0.472 nan 8.270 nan 0.000 0.445 224 A N 0.331 123.062 122.820 -0.148 0.000 2.238 224 A HA 0.192 4.509 4.320 -0.005 0.000 0.208 224 A C 1.291 178.681 177.584 -0.324 0.000 1.177 224 A CA 0.704 52.634 52.037 -0.179 0.000 0.804 224 A CB -0.199 18.611 19.000 -0.318 0.000 0.823 224 A HN 0.448 nan 8.150 nan 0.000 0.482 225 G N -0.967 107.611 108.800 -0.371 0.000 2.160 225 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.251 225 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.251 225 G C 0.008 174.397 174.900 -0.852 0.000 1.008 225 G CA 0.438 45.237 45.100 -0.502 0.000 0.724 225 G HN 0.692 nan 8.290 nan 0.000 0.514 226 H N -0.455 118.198 119.070 -0.696 0.000 2.379 226 H HA 0.206 4.759 4.556 -0.005 0.000 0.229 226 H C -1.741 173.164 175.328 -0.706 0.000 1.423 226 H CA -0.707 54.751 56.048 -0.983 0.000 1.375 226 H CB 1.492 29.962 29.762 -2.153 0.000 1.592 226 H HN 0.268 nan 8.280 nan 0.000 0.507 227 P HA -0.128 nan 4.420 nan 0.000 0.231 227 P C 1.219 178.438 177.300 -0.135 0.000 1.158 227 P CA 0.862 63.827 63.100 -0.224 0.000 0.763 227 P CB 0.428 32.021 31.700 -0.179 0.000 0.805 228 E N -1.408 118.709 120.200 -0.138 0.000 2.435 228 E HA -0.093 4.254 4.350 -0.005 0.000 0.195 228 E C 0.093 176.788 176.600 0.158 0.000 1.029 228 E CA 0.070 56.468 56.400 -0.003 0.000 0.865 228 E CB -0.588 29.118 29.700 0.010 0.000 0.833 228 E HN 0.161 nan 8.360 nan 0.000 0.510 229 W N 2.567 123.838 121.300 -0.048 0.000 2.253 229 W HA 0.288 4.945 4.660 -0.005 0.000 0.322 229 W C 0.709 177.270 176.519 0.070 0.000 1.342 229 W CA -0.692 56.639 57.345 -0.024 0.000 1.218 229 W CB 0.355 29.757 29.460 -0.097 0.000 1.205 229 W HN -0.082 nan 8.180 nan 0.000 0.551 230 E N 1.821 122.211 120.200 0.316 0.000 2.299 230 E HA 0.420 4.767 4.350 -0.005 0.000 0.260 230 E C -0.062 176.589 176.600 0.086 0.000 0.944 230 E CA -1.264 55.285 56.400 0.248 0.000 0.815 230 E CB 1.851 31.614 29.700 0.103 0.000 1.252 230 E HN 0.208 nan 8.360 nan 0.000 0.418 231 L N 1.696 122.817 121.223 -0.170 0.000 2.482 231 L HA 0.096 4.433 4.340 -0.005 0.000 0.273 231 L C -1.920 174.632 176.870 -0.530 0.000 1.228 231 L CA -1.382 53.044 54.840 -0.690 0.000 0.827 231 L CB -0.361 41.268 42.059 -0.716 0.000 1.099 231 L HN 0.144 nan 8.230 nan 0.000 0.494 232 P HA -0.078 nan 4.420 nan 0.000 0.263 232 P C -0.422 176.700 177.300 -0.298 0.000 1.175 232 P CA 0.397 63.075 63.100 -0.703 0.000 0.761 232 P CB 0.361 31.264 31.700 -1.327 0.000 0.794 233 D N 1.228 121.509 120.400 -0.198 0.000 2.510 233 D HA -0.030 4.607 4.640 -0.005 0.000 0.234 233 D C -0.205 176.042 176.300 -0.090 0.000 1.178 233 D CA 0.060 53.989 54.000 -0.118 0.000 0.816 233 D CB 0.221 40.975 40.800 -0.076 0.000 1.143 233 D HN 0.341 nan 8.370 nan 0.000 0.526 234 D N 0.883 121.243 120.400 -0.066 0.000 2.696 234 D HA 0.281 4.917 4.640 -0.005 0.000 0.269 234 D C 0.870 177.185 176.300 0.024 0.000 1.319 234 D CA -0.517 53.477 54.000 -0.010 0.000 0.826 234 D CB 0.561 41.376 40.800 0.024 0.000 1.086 234 D HN 0.129 nan 8.370 nan 0.000 0.481 235 A N 0.059 122.850 122.820 -0.047 0.000 2.275 235 A HA 0.606 4.923 4.320 -0.005 0.000 0.212 235 A C 1.439 179.047 177.584 0.040 0.000 1.201 235 A CA 0.441 52.478 52.037 0.001 0.000 0.843 235 A CB -0.410 18.529 19.000 -0.103 0.000 0.873 235 A HN 0.654 nan 8.150 nan 0.000 0.492 236 G N -0.454 108.334 108.800 -0.020 0.000 2.593 236 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.237 236 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.237 236 G C -0.240 174.597 174.900 -0.104 0.000 1.312 236 G CA 0.183 45.259 45.100 -0.040 0.000 0.896 236 G HN 0.594 nan 8.290 nan 0.000 0.574 237 K N -1.567 118.775 120.400 -0.097 0.000 2.378 237 K HA 0.597 4.914 4.320 -0.005 0.000 0.244 237 K C 1.023 177.579 176.600 -0.072 0.000 1.039 237 K CA -0.857 55.329 56.287 -0.167 0.000 0.863 237 K CB 1.241 33.680 32.500 -0.101 0.000 1.326 237 K HN 0.389 nan 8.250 nan 0.000 0.460 238 Y N 0.777 121.138 120.300 0.101 0.000 2.073 238 Y HA -0.341 4.205 4.550 -0.005 0.000 0.270 238 Y C 1.390 177.457 175.900 0.277 0.000 1.226 238 Y CA 2.069 60.316 58.100 0.246 0.000 1.117 238 Y CB -0.589 38.062 38.460 0.319 0.000 0.939 238 Y HN 0.608 nan 8.280 nan 0.000 0.504 239 N N -0.503 118.362 118.700 0.274 0.000 2.280 239 N HA -0.020 4.717 4.740 -0.005 0.000 0.192 239 N C -0.190 175.355 175.510 0.058 0.000 1.109 239 N CA -0.283 52.833 53.050 0.111 0.000 0.855 239 N CB 0.166 38.661 38.487 0.012 0.000 0.974 239 N HN 0.258 nan 8.380 nan 0.000 0.482 240 D N 1.165 121.589 120.400 0.040 0.000 2.363 240 D HA 0.046 4.683 4.640 -0.005 0.000 0.240 240 D C 0.323 176.582 176.300 -0.068 0.000 1.236 240 D CA 0.225 54.214 54.000 -0.018 0.000 0.927 240 D CB 1.439 42.215 40.800 -0.039 0.000 1.150 240 D HN -0.135 nan 8.370 nan 0.000 0.458 241 V N -1.528 118.309 119.914 -0.128 0.000 2.769 241 V HA 0.328 4.445 4.120 -0.005 0.000 0.312 241 V C -1.707 174.131 176.094 -0.426 0.000 1.058 241 V CA -1.456 60.654 62.300 -0.317 0.000 0.952 241 V CB 1.579 33.324 31.823 -0.130 0.000 1.019 241 V HN 0.351 nan 8.190 nan 0.000 0.445 242 P HA -0.213 nan 4.420 nan 0.000 0.215 242 P C 1.109 178.298 177.300 -0.184 0.000 1.163 242 P CA 1.738 64.554 63.100 -0.473 0.000 0.894 242 P CB 0.227 31.533 31.700 -0.656 0.000 0.791 243 E N 0.064 120.161 120.200 -0.172 0.000 2.401 243 E HA -0.074 4.273 4.350 -0.005 0.000 0.199 243 E C 1.792 178.370 176.600 -0.036 0.000 1.023 243 E CA 1.093 57.454 56.400 -0.064 0.000 0.859 243 E CB -0.684 28.993 29.700 -0.039 0.000 0.780 243 E HN 0.440 nan 8.360 nan 0.000 0.523 244 S N -0.297 115.371 115.700 -0.053 0.000 2.634 244 S HA 0.052 4.519 4.470 -0.005 0.000 0.221 244 S C 0.781 175.377 174.600 -0.006 0.000 0.952 244 S CA -0.164 58.021 58.200 -0.026 0.000 0.930 244 S CB -0.280 62.901 63.200 -0.031 0.000 0.780 244 S HN 0.138 nan 8.310 nan 0.000 0.498 245 T N -3.483 111.080 114.554 0.016 0.000 2.916 245 T HA 0.716 5.063 4.350 -0.005 0.000 0.292 245 T C 1.110 175.847 174.700 0.061 0.000 1.055 245 T CA -0.260 61.873 62.100 0.056 0.000 1.009 245 T CB 1.348 70.297 68.868 0.135 0.000 1.118 245 T HN 0.039 nan 8.240 nan 0.000 0.497 246 G N -0.184 108.649 108.800 0.056 0.000 2.464 246 G HA2 0.025 3.982 3.960 -0.005 0.000 0.217 246 G HA3 0.025 3.982 3.960 -0.005 0.000 0.217 246 G C 0.930 175.849 174.900 0.032 0.000 1.138 246 G CA -0.063 45.057 45.100 0.035 0.000 0.793 246 G HN 0.650 nan 8.290 nan 0.000 0.539 247 F N 0.409 120.283 119.950 -0.126 0.000 2.128 247 F HA 0.206 4.730 4.527 -0.005 0.000 0.295 247 F C 1.751 177.352 175.800 -0.331 0.000 1.100 247 F CA 0.985 58.815 58.000 -0.284 0.000 1.260 247 F CB 0.162 38.867 39.000 -0.490 0.000 1.009 247 F HN 0.103 nan 8.300 nan 0.000 0.476 248 F N 0.635 120.646 119.950 0.101 0.000 2.727 248 F HA 0.153 4.677 4.527 -0.005 0.000 0.302 248 F C 1.099 176.795 175.800 -0.174 0.000 1.097 248 F CA -0.330 57.566 58.000 -0.174 0.000 1.330 248 F CB -0.743 38.136 39.000 -0.202 0.000 1.084 248 F HN -0.193 nan 8.300 nan 0.000 0.578 249 K N -0.082 120.370 120.400 0.088 0.000 2.132 249 K HA 0.232 4.549 4.320 -0.005 0.000 0.240 249 K C 0.678 177.357 176.600 0.132 0.000 1.036 249 K CA -0.499 55.828 56.287 0.066 0.000 0.888 249 K CB 0.362 32.886 32.500 0.039 0.000 1.071 249 K HN -0.080 nan 8.250 nan 0.000 0.502 250 S N 1.182 116.941 115.700 0.099 0.000 2.563 250 S HA -0.059 4.408 4.470 -0.005 0.000 0.294 250 S C -0.021 174.628 174.600 0.082 0.000 1.279 250 S CA 0.163 58.430 58.200 0.112 0.000 1.069 250 S CB -0.788 62.450 63.200 0.064 0.000 0.828 250 S HN 0.817 nan 8.310 nan 0.000 0.497 251 N N 1.820 120.559 118.700 0.066 0.000 2.693 251 N HA -0.145 4.592 4.740 -0.005 0.000 0.249 251 N C 0.388 175.872 175.510 -0.044 0.000 1.119 251 N CA 1.110 54.142 53.050 -0.030 0.000 0.717 251 N CB -1.808 36.662 38.487 -0.028 0.000 1.071 251 N HN 0.754 nan 8.380 nan 0.000 0.555 252 G N -0.373 108.444 108.800 0.029 0.000 2.553 252 G HA2 0.238 4.194 3.960 -0.005 0.000 0.278 252 G HA3 0.238 4.194 3.960 -0.005 0.000 0.278 252 G C 1.118 175.916 174.900 -0.171 0.000 1.349 252 G CA 0.505 45.596 45.100 -0.016 0.000 1.037 252 G HN 0.131 nan 8.290 nan 0.000 0.508 253 T N -0.137 114.252 114.554 -0.276 0.000 2.803 253 T HA -0.228 4.119 4.350 -0.005 0.000 0.269 253 T C 2.000 176.275 174.700 -0.708 0.000 1.052 253 T CA 2.155 63.987 62.100 -0.447 0.000 1.136 253 T CB -0.447 68.185 68.868 -0.393 0.000 0.864 253 T HN 0.625 nan 8.240 nan 0.000 0.467 254 Y N 2.004 121.619 120.300 -1.142 0.000 2.465 254 Y HA 0.007 4.554 4.550 -0.005 0.000 0.289 254 Y C 1.895 177.576 175.900 -0.366 0.000 1.150 254 Y CA 0.238 57.762 58.100 -0.961 0.000 1.293 254 Y CB -1.011 36.987 38.460 -0.771 0.000 0.977 254 Y HN 0.190 nan 8.280 nan 0.000 0.556 255 V N -1.468 117.958 119.914 -0.813 0.000 3.621 255 V HA 0.238 4.354 4.120 -0.005 0.000 0.285 255 V C 0.747 176.642 176.094 -0.333 0.000 1.346 255 V CA 0.155 62.080 62.300 -0.626 0.000 1.104 255 V CB -1.335 30.091 31.823 -0.662 0.000 0.913 255 V HN 0.475 nan 8.190 nan 0.000 0.432 256 T N -3.076 111.293 114.554 -0.308 0.000 2.874 256 T HA 0.313 4.660 4.350 -0.005 0.000 0.281 256 T C 0.953 175.535 174.700 -0.196 0.000 0.994 256 T CA 0.377 62.342 62.100 -0.225 0.000 1.015 256 T CB 1.899 70.622 68.868 -0.241 0.000 1.028 256 T HN 0.406 nan 8.240 nan 0.000 0.523 257 E N 0.496 120.606 120.200 -0.150 0.000 2.085 257 E HA -0.242 4.105 4.350 -0.005 0.000 0.194 257 E C 2.008 178.410 176.600 -0.330 0.000 0.994 257 E CA 1.373 57.711 56.400 -0.103 0.000 0.801 257 E CB -0.075 29.634 29.700 0.014 0.000 0.743 257 E HN 0.763 nan 8.360 nan 0.000 0.453 258 K N -0.307 119.697 120.400 -0.660 0.000 2.057 258 K HA -0.109 4.207 4.320 -0.005 0.000 0.206 258 K C 2.113 178.396 176.600 -0.528 0.000 1.050 258 K CA 1.381 56.912 56.287 -1.260 0.000 0.935 258 K CB -0.346 31.393 32.500 -1.268 0.000 0.715 258 K HN 0.194 nan 8.250 nan 0.000 0.439 259 G N 1.524 110.128 108.800 -0.327 0.000 2.433 259 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.216 259 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.216 259 G C 1.303 176.207 174.900 0.007 0.000 1.186 259 G CA 0.834 45.837 45.100 -0.161 0.000 0.779 259 G HN 0.301 nan 8.290 nan 0.000 0.543 260 K N -0.551 119.845 120.400 -0.006 0.000 2.152 260 K HA -0.055 4.262 4.320 -0.005 0.000 0.206 260 K C 2.140 178.851 176.600 0.185 0.000 1.048 260 K CA 1.008 57.376 56.287 0.134 0.000 0.933 260 K CB -0.253 32.331 32.500 0.140 0.000 0.721 260 K HN 0.384 nan 8.250 nan 0.000 0.447 261 F N 0.856 120.823 119.950 0.028 0.000 2.163 261 F HA -0.166 4.358 4.527 -0.005 0.000 0.297 261 F C 2.037 177.974 175.800 0.228 0.000 1.094 261 F CA 0.978 59.059 58.000 0.136 0.000 1.290 261 F CB -0.233 38.842 39.000 0.125 0.000 1.017 261 F HN -0.050 nan 8.300 nan 0.000 0.483 262 F N 1.048 121.164 119.950 0.276 0.000 2.075 262 F HA -0.200 4.324 4.527 -0.005 0.000 0.297 262 F C 1.837 177.688 175.800 0.085 0.000 1.113 262 F CA 1.898 60.028 58.000 0.216 0.000 1.218 262 F CB -0.849 38.096 39.000 -0.091 0.000 0.984 262 F HN -0.050 nan 8.300 nan 0.000 0.472 263 L N -0.265 120.740 121.223 -0.363 0.000 2.127 263 L HA -0.233 4.104 4.340 -0.005 0.000 0.211 263 L C 2.314 178.885 176.870 -0.498 0.000 1.089 263 L CA 1.750 56.177 54.840 -0.689 0.000 0.757 263 L CB -1.179 40.236 42.059 -1.075 0.000 0.899 263 L HN 0.230 nan 8.230 nan 0.000 0.434 264 T N -1.511 112.936 114.554 -0.178 0.000 2.770 264 T HA -0.215 4.132 4.350 -0.005 0.000 0.263 264 T C 1.346 176.013 174.700 -0.055 0.000 1.039 264 T CA 1.271 63.393 62.100 0.038 0.000 1.142 264 T CB -0.343 68.562 68.868 0.061 0.000 0.868 264 T HN 0.531 nan 8.240 nan 0.000 0.435 265 W N 0.965 122.072 121.300 -0.321 0.000 2.335 265 W HA -0.211 4.446 4.660 -0.005 0.000 0.311 265 W C 2.047 178.480 176.519 -0.143 0.000 1.213 265 W CA 0.886 58.097 57.345 -0.223 0.000 1.274 265 W CB -0.641 28.747 29.460 -0.121 0.000 1.148 265 W HN 0.257 nan 8.180 nan 0.000 0.498 266 Y N 1.900 121.911 120.300 -0.482 0.000 2.128 266 Y HA -0.277 4.270 4.550 -0.005 0.000 0.284 266 Y C 2.942 178.613 175.900 -0.381 0.000 1.154 266 Y CA 3.004 60.664 58.100 -0.733 0.000 1.149 266 Y CB -0.980 36.872 38.460 -1.013 0.000 0.976 266 Y HN 0.073 nan 8.280 nan 0.000 0.505 267 S N -0.915 114.664 115.700 -0.202 0.000 2.428 267 S HA -0.147 4.320 4.470 -0.005 0.000 0.230 267 S C 1.716 176.234 174.600 -0.137 0.000 1.014 267 S CA 1.150 59.277 58.200 -0.122 0.000 0.957 267 S CB -0.796 62.439 63.200 0.057 0.000 0.784 267 S HN 0.607 nan 8.310 nan 0.000 0.499 268 N N 1.338 119.941 118.700 -0.161 0.000 2.244 268 N HA -0.023 4.714 4.740 -0.005 0.000 0.183 268 N C 1.490 176.889 175.510 -0.186 0.000 1.016 268 N CA 0.785 53.754 53.050 -0.135 0.000 0.866 268 N CB -0.020 38.400 38.487 -0.112 0.000 0.980 268 N HN 0.242 nan 8.380 nan 0.000 0.430 269 K N 1.255 121.456 120.400 -0.331 0.000 2.103 269 K HA -0.105 4.212 4.320 -0.005 0.000 0.207 269 K C 1.955 178.433 176.600 -0.203 0.000 1.048 269 K CA 0.792 56.895 56.287 -0.306 0.000 0.930 269 K CB -0.466 31.766 32.500 -0.447 0.000 0.716 269 K HN 0.317 nan 8.250 nan 0.000 0.444 270 L N 0.300 121.378 121.223 -0.243 0.000 2.072 270 L HA -0.107 4.229 4.340 -0.005 0.000 0.205 270 L C 2.474 179.324 176.870 -0.035 0.000 1.079 270 L CA 0.683 55.414 54.840 -0.181 0.000 0.752 270 L CB -0.497 41.410 42.059 -0.255 0.000 0.906 270 L HN 0.069 nan 8.230 nan 0.000 0.436 271 L N -0.010 121.189 121.223 -0.040 0.000 2.012 271 L HA -0.259 4.078 4.340 -0.005 0.000 0.210 271 L C 2.401 179.276 176.870 0.009 0.000 1.073 271 L CA 1.345 56.182 54.840 -0.004 0.000 0.748 271 L CB -0.592 41.462 42.059 -0.008 0.000 0.891 271 L HN 0.396 nan 8.230 nan 0.000 0.431 272 N N -1.278 117.424 118.700 0.003 0.000 2.270 272 N HA -0.192 4.545 4.740 -0.005 0.000 0.181 272 N C 1.788 177.321 175.510 0.039 0.000 1.016 272 N CA 1.014 54.075 53.050 0.019 0.000 0.870 272 N CB -0.281 38.213 38.487 0.012 0.000 0.979 272 N HN 0.430 nan 8.380 nan 0.000 0.431 273 H N 0.470 119.505 119.070 -0.059 0.000 2.321 273 H HA -0.027 4.526 4.556 -0.005 0.000 0.300 273 H C 2.036 177.337 175.328 -0.045 0.000 1.087 273 H CA 2.211 58.230 56.048 -0.048 0.000 1.319 273 H CB -0.558 29.159 29.762 -0.075 0.000 1.379 273 H HN 0.182 nan 8.280 nan 0.000 0.501 274 G N -0.533 108.228 108.800 -0.066 0.000 2.402 274 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.216 274 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.216 274 G C 1.564 176.378 174.900 -0.145 0.000 1.162 274 G CA 0.898 45.915 45.100 -0.138 0.000 0.777 274 G HN 0.508 nan 8.290 nan 0.000 0.539 275 D N 0.285 120.655 120.400 -0.049 0.000 2.104 275 D HA -0.102 4.535 4.640 -0.005 0.000 0.194 275 D C 2.631 178.924 176.300 -0.012 0.000 0.994 275 D CA 1.158 55.176 54.000 0.030 0.000 0.830 275 D CB -0.171 40.683 40.800 0.090 0.000 0.959 275 D HN 0.417 nan 8.370 nan 0.000 0.452 276 Q N -0.508 119.270 119.800 -0.038 0.000 2.079 276 Q HA -0.064 4.273 4.340 -0.005 0.000 0.200 276 Q C 2.468 178.419 176.000 -0.081 0.000 0.974 276 Q CA 0.952 56.733 55.803 -0.035 0.000 0.840 276 Q CB 0.030 28.753 28.738 -0.026 0.000 0.898 276 Q HN 0.424 nan 8.270 nan 0.000 0.430 277 I N 0.335 120.808 120.570 -0.162 0.000 2.439 277 I HA -0.232 3.935 4.170 -0.005 0.000 0.251 277 I C 2.024 178.043 176.117 -0.163 0.000 1.139 277 I CA 0.778 61.980 61.300 -0.165 0.000 1.438 277 I CB -0.093 37.742 38.000 -0.275 0.000 1.085 277 I HN 0.200 nan 8.210 nan 0.000 0.427 278 L N 0.215 121.269 121.223 -0.282 0.000 2.141 278 L HA -0.205 4.131 4.340 -0.005 0.000 0.209 278 L C 2.126 178.821 176.870 -0.292 0.000 1.094 278 L CA 1.079 55.652 54.840 -0.445 0.000 0.763 278 L CB -0.582 40.854 42.059 -1.040 0.000 0.908 278 L HN 0.274 nan 8.230 nan 0.000 0.437 279 D N 0.001 120.332 120.400 -0.114 0.000 2.123 279 D HA -0.190 4.447 4.640 -0.005 0.000 0.196 279 D C 2.087 178.417 176.300 0.051 0.000 0.992 279 D CA 1.179 55.240 54.000 0.101 0.000 0.833 279 D CB 0.067 40.928 40.800 0.102 0.000 0.954 279 D HN 0.298 nan 8.370 nan 0.000 0.455 280 E N 0.499 120.704 120.200 0.009 0.000 2.152 280 E HA -0.050 4.297 4.350 -0.005 0.000 0.192 280 E C 2.053 178.671 176.600 0.031 0.000 0.983 280 E CA 0.495 56.904 56.400 0.015 0.000 0.818 280 E CB -0.212 29.491 29.700 0.005 0.000 0.758 280 E HN 0.211 nan 8.360 nan 0.000 0.467 281 A N 1.447 124.297 122.820 0.051 0.000 1.930 281 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 281 A C 1.981 179.689 177.584 0.206 0.000 1.175 281 A CA 1.595 53.727 52.037 0.158 0.000 0.627 281 A CB -0.612 18.474 19.000 0.144 0.000 0.815 281 A HN 0.187 nan 8.150 nan 0.000 0.443 282 N N -0.137 118.652 118.700 0.149 0.000 2.120 282 N HA -0.124 4.613 4.740 -0.005 0.000 0.188 282 N C 1.693 177.278 175.510 0.125 0.000 1.024 282 N CA 1.687 54.843 53.050 0.177 0.000 0.852 282 N CB -0.176 38.432 38.487 0.202 0.000 1.003 282 N HN 0.532 nan 8.380 nan 0.000 0.424 283 K N 0.202 120.645 120.400 0.072 0.000 2.057 283 K HA 0.026 4.343 4.320 -0.005 0.000 0.206 283 K C 2.057 178.634 176.600 -0.038 0.000 1.050 283 K CA 1.151 57.453 56.287 0.024 0.000 0.935 283 K CB -0.144 32.363 32.500 0.012 0.000 0.715 283 K HN 0.153 nan 8.250 nan 0.000 0.439 284 A N 0.686 123.439 122.820 -0.112 0.000 1.933 284 A HA -0.112 4.205 4.320 -0.005 0.000 0.218 284 A C 1.381 178.655 177.584 -0.517 0.000 1.175 284 A CA 1.329 53.148 52.037 -0.363 0.000 0.628 284 A CB -0.378 18.294 19.000 -0.546 0.000 0.814 284 A HN 0.248 nan 8.150 nan 0.000 0.444 285 F N -1.069 118.906 119.950 0.042 0.000 2.647 285 F HA 0.342 4.866 4.527 -0.005 0.000 0.300 285 F C 0.317 176.140 175.800 0.039 0.000 1.106 285 F CA -1.273 56.752 58.000 0.042 0.000 1.313 285 F CB -0.126 38.903 39.000 0.047 0.000 1.007 285 F HN 0.084 nan 8.300 nan 0.000 0.536 286 L N 1.253 122.558 121.223 0.136 0.000 2.640 286 L HA 0.285 4.621 4.340 -0.005 0.000 0.280 286 L C 1.255 178.177 176.870 0.086 0.000 1.229 286 L CA 1.134 56.034 54.840 0.101 0.000 0.919 286 L CB -0.048 42.046 42.059 0.058 0.000 1.168 286 L HN 0.531 nan 8.230 nan 0.000 0.496 287 G N 2.327 111.173 108.800 0.077 0.000 2.284 287 G HA2 -0.299 3.657 3.960 -0.005 0.000 0.247 287 G HA3 -0.299 3.657 3.960 -0.005 0.000 0.247 287 G C 0.602 175.542 174.900 0.067 0.000 1.012 287 G CA 0.095 45.228 45.100 0.056 0.000 0.618 287 G HN 0.881 nan 8.290 nan 0.000 0.521 288 C N 1.565 120.929 119.300 0.107 0.000 2.652 288 C HA 0.442 4.899 4.460 -0.005 0.000 0.412 288 C C 1.263 176.301 174.990 0.080 0.000 1.294 288 C CA -0.123 58.961 59.018 0.110 0.000 2.127 288 C CB 0.682 28.535 27.740 0.189 0.000 2.691 288 C HN 0.454 nan 8.230 nan 0.000 0.615 289 K N 2.168 122.605 120.400 0.063 0.000 2.278 289 K HA 0.371 4.687 4.320 -0.005 0.000 0.237 289 K C -0.169 176.461 176.600 0.050 0.000 1.229 289 K CA 0.029 56.346 56.287 0.051 0.000 1.155 289 K CB -0.178 32.349 32.500 0.046 0.000 1.590 289 K HN 0.638 nan 8.250 nan 0.000 0.290 290 V N -2.148 117.789 119.914 0.037 0.000 3.188 290 V HA 0.536 4.653 4.120 -0.005 0.000 0.305 290 V C -1.183 174.915 176.094 0.007 0.000 1.232 290 V CA -1.332 60.972 62.300 0.006 0.000 1.043 290 V CB 2.303 34.078 31.823 -0.081 0.000 1.068 290 V HN 0.077 nan 8.190 nan 0.000 0.439 291 K N 1.932 122.335 120.400 0.004 0.000 2.156 291 K HA 0.719 5.036 4.320 -0.005 0.000 0.250 291 K C -0.888 175.687 176.600 -0.042 0.000 0.955 291 K CA -0.581 55.710 56.287 0.007 0.000 0.855 291 K CB 2.339 34.862 32.500 0.038 0.000 1.101 291 K HN 0.760 nan 8.250 nan 0.000 0.434 292 L N 0.957 122.166 121.223 -0.023 0.000 2.375 292 L HA 0.715 5.051 4.340 -0.005 0.000 0.268 292 L C 0.072 176.918 176.870 -0.040 0.000 1.058 292 L CA -0.695 54.116 54.840 -0.048 0.000 0.803 292 L CB 1.551 43.610 42.059 -0.000 0.000 1.212 292 L HN 0.730 nan 8.230 nan 0.000 0.451 293 A N 1.949 124.734 122.820 -0.058 0.000 2.601 293 A HA 0.811 5.128 4.320 -0.005 0.000 0.291 293 A C -1.285 176.268 177.584 -0.052 0.000 1.075 293 A CA -0.492 51.521 52.037 -0.041 0.000 0.671 293 A CB 1.708 20.694 19.000 -0.024 0.000 1.277 293 A HN 0.687 nan 8.150 nan 0.000 0.417 294 I N -2.067 118.483 120.570 -0.033 0.000 3.042 294 I HA 0.916 5.083 4.170 -0.005 0.000 0.310 294 I C -0.840 175.273 176.117 -0.006 0.000 1.117 294 I CA -1.114 60.165 61.300 -0.034 0.000 1.003 294 I CB 2.216 40.196 38.000 -0.034 0.000 1.228 294 I HN 0.493 nan 8.210 nan 0.000 0.443 295 K N 2.870 123.266 120.400 -0.007 0.000 2.274 295 K HA 0.671 4.988 4.320 -0.005 0.000 0.262 295 K C -1.709 174.934 176.600 0.071 0.000 0.961 295 K CA -0.556 55.745 56.287 0.023 0.000 0.833 295 K CB 1.728 34.217 32.500 -0.018 0.000 1.102 295 K HN 0.592 nan 8.250 nan 0.000 0.436 296 V N 3.250 123.251 119.914 0.145 0.000 2.435 296 V HA 0.382 4.499 4.120 -0.005 0.000 0.290 296 V C 0.019 176.267 176.094 0.256 0.000 1.030 296 V CA -0.851 61.583 62.300 0.224 0.000 0.881 296 V CB 1.557 33.487 31.823 0.178 0.000 0.983 296 V HN 0.900 nan 8.190 nan 0.000 0.445 297 S N 3.078 118.964 115.700 0.309 0.000 2.585 297 S HA 0.486 4.953 4.470 -0.005 0.000 0.273 297 S C 0.507 175.210 174.600 0.171 0.000 1.339 297 S CA 0.004 58.341 58.200 0.228 0.000 1.028 297 S CB 0.839 64.232 63.200 0.323 0.000 0.906 297 S HN 1.077 nan 8.310 nan 0.000 0.528 298 G N 3.993 112.750 108.800 -0.072 0.000 2.655 298 G HA2 0.488 4.444 3.960 -0.005 0.000 0.334 298 G HA3 0.488 4.444 3.960 -0.005 0.000 0.334 298 G C -0.436 174.428 174.900 -0.059 0.000 1.099 298 G CA -0.481 44.513 45.100 -0.178 0.000 1.075 298 G HN 0.632 nan 8.290 nan 0.000 0.463 299 I N 3.888 124.380 120.570 -0.130 0.000 2.276 299 I HA 0.156 4.323 4.170 -0.005 0.000 0.290 299 I C 0.946 176.787 176.117 -0.460 0.000 1.109 299 I CA -0.777 60.087 61.300 -0.726 0.000 1.229 299 I CB 0.033 37.693 38.000 -0.566 0.000 1.452 299 I HN 0.739 nan 8.210 nan 0.000 0.497 300 H N 3.098 122.066 119.070 -0.170 0.000 2.563 300 H HA 0.073 4.626 4.556 -0.005 0.000 0.264 300 H C 0.128 175.574 175.328 0.198 0.000 0.957 300 H CA -0.708 55.379 56.048 0.065 0.000 1.173 300 H CB -0.433 29.392 29.762 0.105 0.000 1.420 300 H HN 0.543 nan 8.280 nan 0.000 0.551 301 W N -0.258 120.955 121.300 -0.146 0.000 2.266 301 W HA 0.328 4.984 4.660 -0.006 0.000 0.317 301 W C -0.567 175.876 176.519 -0.126 0.000 1.310 301 W CA -1.338 55.869 57.345 -0.231 0.000 1.207 301 W CB 0.195 29.385 29.460 -0.450 0.000 1.199 301 W HN 0.316 nan 8.180 nan 0.000 0.544 302 W N 0.939 122.310 121.300 0.118 0.000 1.814 302 W HA -0.359 4.298 4.660 -0.005 0.000 0.259 302 W C 1.349 177.793 176.519 -0.125 0.000 1.042 302 W CA 0.531 57.853 57.345 -0.038 0.000 0.450 302 W CB -2.301 27.092 29.460 -0.112 0.000 2.061 302 W HN 0.696 nan 8.180 nan 0.000 1.213 303 Y N 1.620 121.918 120.300 -0.003 0.000 2.421 303 Y HA -0.096 4.451 4.550 -0.005 0.000 0.292 303 Y C 2.097 177.882 175.900 -0.192 0.000 1.136 303 Y CA 1.981 60.051 58.100 -0.050 0.000 1.255 303 Y CB 0.033 38.553 38.460 0.100 0.000 0.991 303 Y HN -0.197 nan 8.280 nan 0.000 0.552 304 K N 0.586 121.005 120.400 0.032 0.000 2.486 304 K HA 0.079 4.396 4.320 -0.005 0.000 0.194 304 K C 0.195 176.759 176.600 -0.059 0.000 1.033 304 K CA 0.661 56.953 56.287 0.008 0.000 1.004 304 K CB -0.279 32.256 32.500 0.059 0.000 0.798 304 K HN 0.257 nan 8.250 nan 0.000 0.495 305 V N -2.607 117.236 119.914 -0.118 0.000 2.919 305 V HA 0.291 4.408 4.120 -0.005 0.000 0.316 305 V C 1.205 177.203 176.094 -0.160 0.000 1.077 305 V CA -0.884 61.385 62.300 -0.053 0.000 0.977 305 V CB 1.939 33.822 31.823 0.100 0.000 1.039 305 V HN -0.021 nan 8.190 nan 0.000 0.441 306 E N 1.893 122.096 120.200 0.004 0.000 2.147 306 E HA -0.248 4.099 4.350 -0.005 0.000 0.199 306 E C 1.749 178.486 176.600 0.228 0.000 1.005 306 E CA 2.131 58.610 56.400 0.133 0.000 0.810 306 E CB -0.076 29.728 29.700 0.174 0.000 0.736 306 E HN 0.954 nan 8.360 nan 0.000 0.460 307 N N -0.044 118.683 118.700 0.045 0.000 2.416 307 N HA -0.162 4.574 4.740 -0.005 0.000 0.177 307 N C -0.132 175.436 175.510 0.096 0.000 1.036 307 N CA 0.620 53.612 53.050 -0.096 0.000 0.901 307 N CB -0.243 38.047 38.487 -0.328 0.000 0.976 307 N HN 0.261 nan 8.380 nan 0.000 0.444 308 H N 0.184 119.246 119.070 -0.014 0.000 2.557 308 H HA -0.165 4.388 4.556 -0.005 0.000 0.319 308 H C 1.440 176.729 175.328 -0.065 0.000 1.102 308 H CA 0.396 56.457 56.048 0.022 0.000 1.126 308 H CB -1.260 28.532 29.762 0.049 0.000 1.498 308 H HN 0.538 nan 8.280 nan 0.000 0.411 309 A N 0.825 123.498 122.820 -0.245 0.000 1.903 309 A HA -0.158 4.159 4.320 -0.005 0.000 0.219 309 A C 2.559 179.825 177.584 -0.529 0.000 1.191 309 A CA 2.399 53.948 52.037 -0.813 0.000 0.638 309 A CB -0.742 17.446 19.000 -1.352 0.000 0.823 309 A HN 0.663 nan 8.150 nan 0.000 0.451 310 A N -0.529 122.142 122.820 -0.249 0.000 1.933 310 A HA -0.188 4.129 4.320 -0.005 0.000 0.218 310 A C 1.919 179.394 177.584 -0.181 0.000 1.175 310 A CA 1.798 53.702 52.037 -0.221 0.000 0.628 310 A CB -0.535 18.205 19.000 -0.432 0.000 0.814 310 A HN 0.679 nan 8.150 nan 0.000 0.444 311 E N -0.675 119.502 120.200 -0.038 0.000 2.072 311 E HA -0.119 4.227 4.350 -0.005 0.000 0.190 311 E C 1.824 178.524 176.600 0.167 0.000 0.982 311 E CA 0.956 57.443 56.400 0.146 0.000 0.803 311 E CB -0.223 29.659 29.700 0.303 0.000 0.755 311 E HN 0.443 nan 8.360 nan 0.000 0.453 312 L N 0.838 122.174 121.223 0.188 0.000 2.046 312 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 312 L C 2.706 179.783 176.870 0.346 0.000 1.077 312 L CA 2.122 57.162 54.840 0.333 0.000 0.747 312 L CB -1.004 41.379 42.059 0.539 0.000 0.896 312 L HN 0.285 nan 8.230 nan 0.000 0.432 313 T N -3.857 110.706 114.554 0.014 0.000 2.962 313 T HA -0.063 4.284 4.350 -0.005 0.000 0.270 313 T C 1.820 176.606 174.700 0.143 0.000 1.088 313 T CA 0.808 62.785 62.100 -0.206 0.000 1.127 313 T CB -0.432 68.121 68.868 -0.524 0.000 0.883 313 T HN 0.245 nan 8.240 nan 0.000 0.493 314 A N 1.101 123.972 122.820 0.085 0.000 2.016 314 A HA 0.539 4.856 4.320 -0.005 0.000 0.217 314 A C 2.174 179.720 177.584 -0.063 0.000 1.162 314 A CA 1.024 53.063 52.037 0.003 0.000 0.662 314 A CB -0.860 18.079 19.000 -0.101 0.000 0.812 314 A HN 1.336 nan 8.150 nan 0.000 0.450 315 G N -3.296 105.517 108.800 0.021 0.000 2.205 315 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.180 315 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.180 315 G C -0.315 174.494 174.900 -0.152 0.000 1.004 315 G CA -0.069 44.982 45.100 -0.082 0.000 0.670 315 G HN 0.322 nan 8.290 nan 0.000 0.496 316 Y N 0.888 121.247 120.300 0.098 0.000 2.434 316 Y HA 0.462 5.009 4.550 -0.005 0.000 0.341 316 Y C 0.485 176.410 175.900 0.041 0.000 0.965 316 Y CA -1.828 56.240 58.100 -0.054 0.000 1.205 316 Y CB 0.491 38.838 38.460 -0.188 0.000 1.121 316 Y HN 0.263 nan 8.280 nan 0.000 0.507 317 Y N 4.576 124.891 120.300 0.026 0.000 2.623 317 Y HA 0.126 4.672 4.550 -0.005 0.000 0.341 317 Y C -0.153 175.701 175.900 -0.075 0.000 1.292 317 Y CA -0.497 57.622 58.100 0.032 0.000 1.840 317 Y CB -0.184 38.294 38.460 0.030 0.000 1.865 317 Y HN 0.625 nan 8.280 nan 0.000 0.440 318 N N 4.185 122.923 118.700 0.063 0.000 2.424 318 N HA 0.492 5.229 4.740 -0.005 0.000 0.271 318 N C -1.613 173.682 175.510 -0.358 0.000 0.985 318 N CA -0.230 52.699 53.050 -0.202 0.000 0.921 318 N CB 0.950 39.297 38.487 -0.234 0.000 1.149 318 N HN 0.519 nan 8.380 nan 0.000 0.492 319 L N 2.052 123.028 121.223 -0.413 0.000 2.341 319 L HA 0.475 4.812 4.340 -0.005 0.000 0.254 319 L C 0.949 177.631 176.870 -0.314 0.000 1.040 319 L CA -1.036 53.563 54.840 -0.400 0.000 0.837 319 L CB 1.296 43.324 42.059 -0.052 0.000 1.425 319 L HN 0.396 nan 8.230 nan 0.000 0.414 320 N N 0.796 119.451 118.700 -0.074 0.000 2.258 320 N HA -0.173 4.563 4.740 -0.005 0.000 0.187 320 N C 0.460 175.946 175.510 -0.040 0.000 1.012 320 N CA 1.497 54.548 53.050 0.001 0.000 0.870 320 N CB -0.134 38.403 38.487 0.082 0.000 0.977 320 N HN 0.653 nan 8.380 nan 0.000 0.434 321 D N -1.547 118.819 120.400 -0.057 0.000 2.623 321 D HA 0.103 4.740 4.640 -0.005 0.000 0.252 321 D C -0.256 175.978 176.300 -0.110 0.000 1.294 321 D CA -0.210 53.751 54.000 -0.065 0.000 0.824 321 D CB 0.111 40.886 40.800 -0.041 0.000 1.070 321 D HN 0.038 nan 8.370 nan 0.000 0.487 322 R N 0.981 121.385 120.500 -0.159 0.000 2.531 322 R HA 0.110 4.446 4.340 -0.005 0.000 0.293 322 R C -1.604 174.569 176.300 -0.211 0.000 1.124 322 R CA -0.465 55.505 56.100 -0.217 0.000 0.945 322 R CB 1.131 31.213 30.300 -0.364 0.000 1.195 322 R HN -0.165 nan 8.270 nan 0.000 0.433 323 D N 3.100 123.409 120.400 -0.152 0.000 2.348 323 D HA 0.073 4.710 4.640 -0.005 0.000 0.259 323 D C 0.772 176.974 176.300 -0.163 0.000 1.296 323 D CA 0.423 54.354 54.000 -0.115 0.000 0.931 323 D CB 1.227 41.987 40.800 -0.067 0.000 1.067 323 D HN 0.827 nan 8.370 nan 0.000 0.503 324 G N 2.711 111.355 108.800 -0.259 0.000 2.985 324 G HA2 -0.142 3.814 3.960 -0.005 0.000 0.209 324 G HA3 -0.142 3.814 3.960 -0.005 0.000 0.209 324 G C 0.634 175.229 174.900 -0.509 0.000 1.165 324 G CA 0.270 45.155 45.100 -0.359 0.000 0.776 324 G HN 0.462 nan 8.290 nan 0.000 0.541 325 Y N -0.921 119.318 120.300 -0.101 0.000 2.609 325 Y HA 0.277 4.824 4.550 -0.005 0.000 0.281 325 Y C 2.578 178.391 175.900 -0.145 0.000 1.132 325 Y CA -0.135 57.863 58.100 -0.169 0.000 1.264 325 Y CB -0.086 38.210 38.460 -0.273 0.000 1.325 325 Y HN 0.058 nan 8.280 nan 0.000 0.514 326 R N 0.704 121.213 120.500 0.014 0.000 2.139 326 R HA -0.143 4.193 4.340 -0.005 0.000 0.243 326 R C -1.091 175.193 176.300 -0.026 0.000 1.145 326 R CA 1.735 57.819 56.100 -0.026 0.000 0.976 326 R CB -1.098 29.178 30.300 -0.039 0.000 0.866 326 R HN 0.217 nan 8.270 nan 0.000 0.449 327 P HA -0.128 nan 4.420 nan 0.000 0.218 327 P C 0.882 178.177 177.300 -0.007 0.000 1.149 327 P CA 1.239 64.327 63.100 -0.020 0.000 0.817 327 P CB 0.031 31.715 31.700 -0.027 0.000 0.785 328 I N -0.690 119.878 120.570 -0.003 0.000 2.179 328 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 328 I C 2.311 178.428 176.117 0.000 0.000 1.088 328 I CA 1.456 62.763 61.300 0.011 0.000 1.357 328 I CB -0.852 37.164 38.000 0.027 0.000 1.051 328 I HN -0.079 nan 8.210 nan 0.000 0.409 329 A N 0.853 123.662 122.820 -0.019 0.000 1.908 329 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 329 A C 2.430 180.010 177.584 -0.007 0.000 1.181 329 A CA 1.951 53.971 52.037 -0.028 0.000 0.627 329 A CB -0.701 18.266 19.000 -0.055 0.000 0.818 329 A HN 0.361 nan 8.150 nan 0.000 0.445 330 R N -1.143 119.354 120.500 -0.005 0.000 2.096 330 R HA -0.133 4.204 4.340 -0.005 0.000 0.235 330 R C 2.210 178.511 176.300 0.002 0.000 1.127 330 R CA 1.702 57.803 56.100 0.002 0.000 0.968 330 R CB -0.277 30.023 30.300 -0.000 0.000 0.861 330 R HN 0.519 nan 8.270 nan 0.000 0.440 331 M N 0.679 120.286 119.600 0.012 0.000 2.159 331 M HA -0.132 4.345 4.480 -0.005 0.000 0.263 331 M C 1.708 178.051 176.300 0.072 0.000 1.063 331 M CA 1.637 56.956 55.300 0.033 0.000 1.110 331 M CB -0.298 32.328 32.600 0.043 0.000 1.374 331 M HN 0.293 nan 8.290 nan 0.000 0.411 332 L N -0.348 120.909 121.223 0.056 0.000 2.201 332 L HA -0.150 4.187 4.340 -0.005 0.000 0.212 332 L C 2.327 179.207 176.870 0.016 0.000 1.105 332 L CA 0.761 55.644 54.840 0.073 0.000 0.775 332 L CB -0.726 41.349 42.059 0.028 0.000 0.913 332 L HN 0.279 nan 8.230 nan 0.000 0.440 333 S N 0.772 116.461 115.700 -0.018 0.000 2.372 333 S HA -0.259 4.208 4.470 -0.005 0.000 0.227 333 S C 1.916 176.399 174.600 -0.196 0.000 1.044 333 S CA 1.978 60.149 58.200 -0.048 0.000 1.050 333 S CB -0.447 62.749 63.200 -0.007 0.000 0.901 333 S HN 0.553 nan 8.310 nan 0.000 0.447 334 R N 0.866 121.200 120.500 -0.276 0.000 2.189 334 R HA -0.025 4.312 4.340 -0.005 0.000 0.223 334 R C 1.285 177.090 176.300 -0.826 0.000 1.092 334 R CA 1.488 57.297 56.100 -0.486 0.000 0.989 334 R CB -0.622 29.412 30.300 -0.443 0.000 0.876 334 R HN 0.489 nan 8.270 nan 0.000 0.457 335 H N 0.252 119.080 119.070 -0.402 0.000 2.551 335 H HA 0.090 4.643 4.556 -0.005 0.000 0.271 335 H C -0.253 174.882 175.328 -0.323 0.000 0.984 335 H CA 0.503 56.349 56.048 -0.337 0.000 1.164 335 H CB 0.037 29.726 29.762 -0.122 0.000 1.437 335 H HN 0.505 nan 8.280 nan 0.000 0.550 336 H N -0.969 118.134 119.070 0.054 0.000 2.820 336 H HA -0.109 4.444 4.556 -0.005 0.000 0.295 336 H C 0.432 175.761 175.328 0.003 0.000 1.187 336 H CA 0.264 56.320 56.048 0.014 0.000 1.144 336 H CB -1.682 28.081 29.762 0.002 0.000 1.354 336 H HN 0.482 nan 8.280 nan 0.000 0.395 337 A N 0.365 123.223 122.820 0.062 0.000 2.264 337 A HA 0.691 5.008 4.320 -0.005 0.000 0.304 337 A C 0.496 178.069 177.584 -0.019 0.000 1.100 337 A CA -0.624 51.429 52.037 0.025 0.000 0.839 337 A CB 0.884 19.902 19.000 0.029 0.000 1.121 337 A HN 0.320 nan 8.150 nan 0.000 0.496 338 I N 0.628 121.178 120.570 -0.034 0.000 2.440 338 I HA 0.263 4.430 4.170 -0.005 0.000 0.294 338 I C -0.232 175.883 176.117 -0.004 0.000 0.995 338 I CA -0.192 61.088 61.300 -0.034 0.000 1.306 338 I CB 1.369 39.366 38.000 -0.005 0.000 1.407 338 I HN 0.537 nan 8.210 nan 0.000 0.501 339 L N 7.157 128.378 121.223 -0.003 0.000 2.264 339 L HA 0.353 4.690 4.340 -0.005 0.000 0.287 339 L C -0.190 176.705 176.870 0.042 0.000 1.039 339 L CA -0.134 54.703 54.840 -0.006 0.000 0.829 339 L CB 0.236 42.255 42.059 -0.067 0.000 1.211 339 L HN 0.655 nan 8.230 nan 0.000 0.427 340 N N 4.045 122.788 118.700 0.071 0.000 2.414 340 N HA 0.189 4.926 4.740 -0.005 0.000 0.256 340 N C -0.902 174.716 175.510 0.179 0.000 1.029 340 N CA -0.454 52.664 53.050 0.114 0.000 0.948 340 N CB 0.739 39.271 38.487 0.075 0.000 1.102 340 N HN 0.413 nan 8.380 nan 0.000 0.496 341 F N 1.961 121.898 119.950 -0.022 0.000 2.590 341 F HA 0.561 5.085 4.527 -0.006 0.000 0.379 341 F C 0.764 176.555 175.800 -0.015 0.000 1.154 341 F CA -0.322 57.647 58.000 -0.053 0.000 1.136 341 F CB 1.406 40.340 39.000 -0.110 0.000 1.601 341 F HN 0.313 nan 8.300 nan 0.000 0.504 342 T N -1.960 112.164 114.554 -0.717 0.000 2.612 342 T HA 0.303 4.650 4.350 -0.005 0.000 0.296 342 T C -0.672 173.738 174.700 -0.483 0.000 1.148 342 T CA 0.310 62.130 62.100 -0.466 0.000 1.077 342 T CB 0.264 68.903 68.868 -0.382 0.000 1.591 342 T HN 0.797 nan 8.240 nan 0.000 0.479 343 C N 0.890 120.012 119.300 -0.296 0.000 4.297 343 C HA -0.104 4.353 4.460 -0.005 0.000 0.290 343 C C 1.720 176.634 174.990 -0.126 0.000 1.444 343 C CA 0.281 59.172 59.018 -0.212 0.000 1.982 343 C CB -2.975 24.624 27.740 -0.235 0.000 1.276 343 C HN 0.761 nan 8.230 nan 0.000 0.797 344 L N 1.501 122.684 121.223 -0.066 0.000 2.353 344 L HA -0.069 4.268 4.340 -0.005 0.000 0.220 344 L C 2.516 179.392 176.870 0.010 0.000 1.133 344 L CA 2.474 57.331 54.840 0.028 0.000 0.798 344 L CB -0.449 41.666 42.059 0.094 0.000 0.922 344 L HN 0.705 nan 8.230 nan 0.000 0.445 345 E N -1.294 118.870 120.200 -0.060 0.000 2.476 345 E HA -0.001 4.346 4.350 -0.005 0.000 0.199 345 E C 0.611 177.143 176.600 -0.112 0.000 1.021 345 E CA 0.039 56.385 56.400 -0.090 0.000 0.907 345 E CB 0.011 29.616 29.700 -0.158 0.000 0.974 345 E HN 0.324 nan 8.360 nan 0.000 0.489 346 M N 1.481 121.002 119.600 -0.131 0.000 2.235 346 M HA 0.359 4.835 4.480 -0.005 0.000 0.351 346 M C 0.240 176.461 176.300 -0.131 0.000 1.178 346 M CA -0.009 55.192 55.300 -0.165 0.000 1.143 346 M CB 1.237 33.681 32.600 -0.259 0.000 1.530 346 M HN -0.236 nan 8.290 nan 0.000 0.461 347 R N 1.009 121.436 120.500 -0.122 0.000 2.670 347 R HA 0.228 4.565 4.340 -0.005 0.000 0.289 347 R C -0.250 175.993 176.300 -0.096 0.000 0.965 347 R CA -0.887 55.160 56.100 -0.088 0.000 0.899 347 R CB 1.566 31.832 30.300 -0.056 0.000 1.173 347 R HN 0.638 nan 8.270 nan 0.000 0.456 348 D N 0.552 120.905 120.400 -0.077 0.000 2.190 348 D HA -0.184 4.453 4.640 -0.005 0.000 0.200 348 D C 1.694 177.969 176.300 -0.042 0.000 0.992 348 D CA 2.008 55.973 54.000 -0.058 0.000 0.854 348 D CB 0.011 40.790 40.800 -0.036 0.000 0.936 348 D HN 0.539 nan 8.370 nan 0.000 0.462 349 S N 0.104 115.781 115.700 -0.038 0.000 2.474 349 S HA -0.129 4.338 4.470 -0.005 0.000 0.235 349 S C 1.496 176.073 174.600 -0.038 0.000 0.997 349 S CA 0.633 58.815 58.200 -0.029 0.000 0.949 349 S CB -0.316 62.870 63.200 -0.023 0.000 0.766 349 S HN 0.343 nan 8.310 nan 0.000 0.517 350 E N 0.818 120.985 120.200 -0.056 0.000 2.489 350 E HA 0.084 4.431 4.350 -0.005 0.000 0.193 350 E C -0.004 176.557 176.600 -0.065 0.000 1.057 350 E CA 0.161 56.520 56.400 -0.068 0.000 0.866 350 E CB 0.104 29.748 29.700 -0.094 0.000 0.916 350 E HN 0.569 nan 8.360 nan 0.000 0.500 351 Q N 1.496 121.272 119.800 -0.041 0.000 2.245 351 Q HA 0.298 4.635 4.340 -0.005 0.000 0.256 351 Q C -2.249 173.766 176.000 0.025 0.000 0.942 351 Q CA -2.572 53.237 55.803 0.010 0.000 0.896 351 Q CB 0.598 29.375 28.738 0.065 0.000 1.272 351 Q HN -0.001 nan 8.270 nan 0.000 0.442 352 P HA 0.069 nan 4.420 nan 0.000 0.268 352 P C 0.166 177.452 177.300 -0.023 0.000 1.204 352 P CA 0.125 63.233 63.100 0.015 0.000 0.768 352 P CB 0.815 32.533 31.700 0.030 0.000 0.842 353 S N 1.875 117.555 115.700 -0.033 0.000 2.402 353 S HA -0.181 4.285 4.470 -0.005 0.000 0.233 353 S C 1.362 175.907 174.600 -0.092 0.000 1.030 353 S CA 1.747 59.919 58.200 -0.047 0.000 1.003 353 S CB -0.640 62.544 63.200 -0.026 0.000 0.813 353 S HN 0.688 nan 8.310 nan 0.000 0.477 354 D N 1.622 121.961 120.400 -0.102 0.000 2.350 354 D HA -0.017 4.620 4.640 -0.005 0.000 0.216 354 D C 1.545 177.635 176.300 -0.350 0.000 0.968 354 D CA 0.922 54.840 54.000 -0.136 0.000 0.894 354 D CB -0.144 40.605 40.800 -0.085 0.000 0.909 354 D HN 0.488 nan 8.370 nan 0.000 0.520 355 A N 0.787 123.364 122.820 -0.406 0.000 2.178 355 A HA -0.023 4.293 4.320 -0.005 0.000 0.211 355 A C 0.962 178.056 177.584 -0.817 0.000 1.157 355 A CA -0.023 51.586 52.037 -0.714 0.000 0.780 355 A CB -0.109 18.636 19.000 -0.424 0.000 0.828 355 A HN -0.035 nan 8.150 nan 0.000 0.476 356 K N 0.380 120.504 120.400 -0.460 0.000 3.071 356 K HA -0.143 4.173 4.320 -0.005 0.000 0.262 356 K C 0.126 176.650 176.600 -0.127 0.000 0.977 356 K CA 0.999 57.126 56.287 -0.266 0.000 0.721 356 K CB -2.297 30.038 32.500 -0.274 0.000 1.293 356 K HN 0.549 nan 8.250 nan 0.000 0.475 357 S N -0.521 115.161 115.700 -0.029 0.000 2.537 357 S HA 0.556 5.023 4.470 -0.005 0.000 0.275 357 S C 0.776 175.450 174.600 0.122 0.000 1.272 357 S CA 0.249 58.545 58.200 0.161 0.000 1.050 357 S CB 1.214 64.616 63.200 0.337 0.000 0.961 357 S HN 0.436 nan 8.310 nan 0.000 0.496 358 G N 5.069 113.949 108.800 0.134 0.000 4.855 358 G HA2 0.332 4.289 3.960 -0.005 0.000 0.275 358 G HA3 0.332 4.289 3.960 -0.005 0.000 0.275 358 G C -1.636 173.149 174.900 -0.192 0.000 1.282 358 G CA -0.883 44.215 45.100 -0.003 0.000 0.930 358 G HN 0.599 nan 8.290 nan 0.000 0.575 359 P HA -0.231 nan 4.420 nan 0.000 0.216 359 P C 1.453 178.623 177.300 -0.218 0.000 1.150 359 P CA 1.144 64.125 63.100 -0.199 0.000 0.843 359 P CB 0.508 32.006 31.700 -0.336 0.000 0.787 360 Q N -0.040 119.640 119.800 -0.200 0.000 2.020 360 Q HA -0.188 4.149 4.340 -0.005 0.000 0.202 360 Q C 2.268 178.085 176.000 -0.305 0.000 0.982 360 Q CA 1.627 57.306 55.803 -0.208 0.000 0.838 360 Q CB -0.387 28.261 28.738 -0.151 0.000 0.899 360 Q HN 0.280 nan 8.270 nan 0.000 0.423 361 E N 0.599 120.623 120.200 -0.293 0.000 2.106 361 E HA -0.173 4.174 4.350 -0.005 0.000 0.192 361 E C 1.705 178.046 176.600 -0.433 0.000 0.984 361 E CA 0.575 56.798 56.400 -0.294 0.000 0.806 361 E CB -0.157 29.491 29.700 -0.086 0.000 0.750 361 E HN 0.153 nan 8.360 nan 0.000 0.458 362 L N 0.057 120.879 121.223 -0.668 0.000 2.017 362 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 362 L C 2.038 178.713 176.870 -0.326 0.000 1.073 362 L CA 1.417 55.892 54.840 -0.608 0.000 0.745 362 L CB -0.511 41.231 42.059 -0.527 0.000 0.894 362 L HN 0.015 nan 8.230 nan 0.000 0.432 363 V N -0.256 119.555 119.914 -0.171 0.000 2.287 363 V HA -0.364 3.753 4.120 -0.005 0.000 0.248 363 V C 2.613 178.536 176.094 -0.285 0.000 1.053 363 V CA 2.175 64.442 62.300 -0.054 0.000 1.027 363 V CB -0.738 31.101 31.823 0.028 0.000 0.646 363 V HN 0.575 nan 8.190 nan 0.000 0.447 364 Q N -0.658 118.830 119.800 -0.521 0.000 2.096 364 Q HA -0.295 4.042 4.340 -0.005 0.000 0.204 364 Q C 2.385 178.172 176.000 -0.355 0.000 0.982 364 Q CA 2.054 57.380 55.803 -0.795 0.000 0.850 364 Q CB -0.204 27.936 28.738 -0.997 0.000 0.901 364 Q HN 0.708 nan 8.270 nan 0.000 0.422 365 Q N 0.196 119.823 119.800 -0.288 0.000 2.016 365 Q HA -0.152 4.185 4.340 -0.005 0.000 0.200 365 Q C 2.114 177.951 176.000 -0.272 0.000 0.978 365 Q CA 1.493 57.185 55.803 -0.185 0.000 0.833 365 Q CB 0.135 28.833 28.738 -0.067 0.000 0.895 365 Q HN 0.246 nan 8.270 nan 0.000 0.427 366 V N 1.003 120.615 119.914 -0.504 0.000 2.295 366 V HA -0.273 3.844 4.120 -0.005 0.000 0.246 366 V C 2.350 178.123 176.094 -0.535 0.000 1.049 366 V CA 1.366 63.248 62.300 -0.696 0.000 1.024 366 V CB -0.549 30.416 31.823 -1.429 0.000 0.648 366 V HN 0.306 nan 8.190 nan 0.000 0.447 367 L N 0.010 120.944 121.223 -0.482 0.000 2.046 367 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 367 L C 2.639 179.167 176.870 -0.569 0.000 1.077 367 L CA 1.964 56.400 54.840 -0.673 0.000 0.747 367 L CB -1.008 40.757 42.059 -0.489 0.000 0.896 367 L HN 0.244 nan 8.230 nan 0.000 0.432 368 S N -0.457 115.232 115.700 -0.018 0.000 2.368 368 S HA -0.149 4.318 4.470 -0.005 0.000 0.225 368 S C 2.067 176.732 174.600 0.109 0.000 1.030 368 S CA 1.205 59.605 58.200 0.334 0.000 0.999 368 S CB -0.873 62.442 63.200 0.191 0.000 0.844 368 S HN 0.599 nan 8.310 nan 0.000 0.459 369 G N 1.276 110.031 108.800 -0.075 0.000 2.421 369 G HA2 -0.080 3.877 3.960 -0.005 0.000 0.216 369 G HA3 -0.080 3.877 3.960 -0.005 0.000 0.216 369 G C 1.466 176.316 174.900 -0.082 0.000 1.171 369 G CA 0.986 46.036 45.100 -0.084 0.000 0.775 369 G HN 0.563 nan 8.290 nan 0.000 0.543 370 G N 0.029 108.718 108.800 -0.186 0.000 2.446 370 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.217 370 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.217 370 G C 1.591 176.470 174.900 -0.036 0.000 1.168 370 G CA 0.966 45.954 45.100 -0.186 0.000 0.771 370 G HN 0.399 nan 8.290 nan 0.000 0.551 371 W N 1.063 122.408 121.300 0.075 0.000 2.425 371 W HA 0.109 4.766 4.660 -0.004 0.000 0.277 371 W C 2.614 179.095 176.519 -0.063 0.000 1.231 371 W CA 0.492 57.872 57.345 0.059 0.000 1.248 371 W CB -0.493 29.040 29.460 0.121 0.000 1.117 371 W HN 0.214 nan 8.180 nan 0.000 0.568 372 R N 0.235 120.836 120.500 0.168 0.000 2.115 372 R HA -0.094 4.243 4.340 -0.005 0.000 0.230 372 R C 1.266 177.364 176.300 -0.336 0.000 1.111 372 R CA 0.862 56.911 56.100 -0.085 0.000 0.976 372 R CB -0.299 29.970 30.300 -0.052 0.000 0.870 372 R HN 0.118 nan 8.270 nan 0.000 0.445 373 E N -0.053 120.049 120.200 -0.164 0.000 2.465 373 E HA -0.020 4.326 4.350 -0.005 0.000 0.191 373 E C -0.542 176.084 176.600 0.042 0.000 1.053 373 E CA -0.241 56.115 56.400 -0.072 0.000 0.869 373 E CB -0.020 29.675 29.700 -0.008 0.000 0.977 373 E HN 0.221 nan 8.360 nan 0.000 0.483 374 Y N -0.470 119.915 120.300 0.142 0.000 3.389 374 Y HA -0.251 4.295 4.550 -0.006 0.000 0.213 374 Y C 0.559 176.521 175.900 0.102 0.000 1.272 374 Y CA 0.328 58.505 58.100 0.129 0.000 1.444 374 Y CB -2.542 35.969 38.460 0.085 0.000 1.445 374 Y HN 0.176 nan 8.280 nan 0.000 0.583 375 I N -2.334 118.354 120.570 0.195 0.000 3.023 375 I HA 0.765 4.931 4.170 -0.005 0.000 0.312 375 I C 0.345 176.541 176.117 0.131 0.000 1.056 375 I CA -1.802 59.566 61.300 0.113 0.000 1.033 375 I CB 1.930 39.957 38.000 0.044 0.000 1.233 375 I HN -0.054 nan 8.210 nan 0.000 0.462 376 R N 2.011 122.517 120.500 0.009 0.000 2.441 376 R HA 0.658 4.994 4.340 -0.005 0.000 0.284 376 R C -1.163 175.177 176.300 0.067 0.000 1.070 376 R CA -0.710 55.392 56.100 0.003 0.000 1.047 376 R CB 1.595 31.614 30.300 -0.467 0.000 1.016 376 R HN 0.480 nan 8.270 nan 0.000 0.477 377 V N 1.851 121.894 119.914 0.214 0.000 2.531 377 V HA 0.634 4.751 4.120 -0.005 0.000 0.301 377 V C -0.226 176.026 176.094 0.262 0.000 1.034 377 V CA -0.714 61.650 62.300 0.106 0.000 0.865 377 V CB 1.529 33.236 31.823 -0.192 0.000 0.995 377 V HN 0.981 nan 8.190 nan 0.000 0.424 378 A N 3.230 126.188 122.820 0.229 0.000 2.347 378 A HA 1.091 5.408 4.320 -0.005 0.000 0.301 378 A C 0.088 177.805 177.584 0.222 0.000 1.163 378 A CA -0.208 51.996 52.037 0.279 0.000 0.860 378 A CB 2.054 21.233 19.000 0.297 0.000 1.367 378 A HN 1.456 nan 8.150 nan 0.000 0.461 379 G N -1.113 107.820 108.800 0.221 0.000 2.559 379 G HA2 0.580 4.536 3.960 -0.005 0.000 0.291 379 G HA3 0.580 4.536 3.960 -0.005 0.000 0.291 379 G C -1.652 173.340 174.900 0.153 0.000 1.424 379 G CA -0.597 44.610 45.100 0.179 0.000 0.786 379 G HN 0.743 nan 8.290 nan 0.000 0.485 380 E N -0.272 119.975 120.200 0.078 0.000 2.410 380 E HA 0.374 4.720 4.350 -0.005 0.000 0.269 380 E C -0.709 175.883 176.600 -0.013 0.000 0.937 380 E CA -1.173 55.260 56.400 0.055 0.000 0.793 380 E CB 1.847 31.557 29.700 0.018 0.000 1.314 380 E HN 0.600 nan 8.360 nan 0.000 0.447 381 N N 0.322 118.993 118.700 -0.048 0.000 2.518 381 N HA 0.198 4.935 4.740 -0.005 0.000 0.283 381 N C 0.104 175.525 175.510 -0.149 0.000 1.119 381 N CA -0.089 52.889 53.050 -0.118 0.000 0.983 381 N CB 1.703 40.075 38.487 -0.190 0.000 1.139 381 N HN 0.541 nan 8.380 nan 0.000 0.465 382 A N 2.397 125.127 122.820 -0.150 0.000 1.872 382 A HA 0.130 4.447 4.320 -0.005 0.000 0.214 382 A C 0.977 178.482 177.584 -0.132 0.000 1.187 382 A CA 0.686 52.650 52.037 -0.121 0.000 0.614 382 A CB -0.188 18.757 19.000 -0.092 0.000 0.826 382 A HN 0.668 nan 8.150 nan 0.000 0.442 383 L N -1.183 119.935 121.223 -0.175 0.000 2.341 383 L HA 0.421 4.757 4.340 -0.005 0.000 0.267 383 L C -2.748 173.959 176.870 -0.271 0.000 1.009 383 L CA -2.538 52.188 54.840 -0.190 0.000 0.819 383 L CB 1.692 43.647 42.059 -0.175 0.000 1.323 383 L HN -0.122 nan 8.230 nan 0.000 0.425 384 P HA 0.108 nan 4.420 nan 0.000 0.263 384 P C -1.093 175.927 177.300 -0.467 0.000 1.195 384 P CA 0.121 62.976 63.100 -0.408 0.000 0.762 384 P CB 0.384 31.923 31.700 -0.268 0.000 0.799 385 R N 2.932 123.047 120.500 -0.641 0.000 2.651 385 R HA 0.328 4.664 4.340 -0.005 0.000 0.278 385 R C -0.572 175.314 176.300 -0.690 0.000 1.010 385 R CA -0.535 55.238 56.100 -0.545 0.000 0.896 385 R CB 1.419 31.460 30.300 -0.431 0.000 1.211 385 R HN 0.458 nan 8.270 nan 0.000 0.456 386 Y N -0.678 119.549 120.300 -0.123 0.000 2.563 386 Y HA 0.083 4.629 4.550 -0.006 0.000 0.250 386 Y C 0.462 176.356 175.900 -0.009 0.000 1.126 386 Y CA -0.688 57.410 58.100 -0.004 0.000 1.231 386 Y CB 0.763 39.275 38.460 0.087 0.000 1.288 386 Y HN 0.466 nan 8.280 nan 0.000 0.537 387 D N 0.191 120.571 120.400 -0.034 0.000 2.283 387 D HA 0.265 4.901 4.640 -0.005 0.000 0.248 387 D C 1.222 177.526 176.300 0.007 0.000 1.072 387 D CA 0.325 54.335 54.000 0.017 0.000 0.929 387 D CB 2.178 42.969 40.800 -0.015 0.000 1.182 387 D HN 0.101 nan 8.370 nan 0.000 0.433 388 A N 2.297 125.202 122.820 0.141 0.000 1.940 388 A HA -0.185 4.131 4.320 -0.005 0.000 0.219 388 A C 2.143 179.787 177.584 0.100 0.000 1.176 388 A CA 1.961 54.116 52.037 0.196 0.000 0.631 388 A CB -1.027 18.051 19.000 0.130 0.000 0.814 388 A HN 0.718 nan 8.150 nan 0.000 0.446 389 T N 0.298 114.868 114.554 0.028 0.000 2.720 389 T HA -0.103 4.243 4.350 -0.005 0.000 0.268 389 T C 2.183 176.861 174.700 -0.036 0.000 1.037 389 T CA 1.780 63.880 62.100 0.000 0.000 1.144 389 T CB -0.445 68.412 68.868 -0.018 0.000 0.864 389 T HN 0.632 nan 8.240 nan 0.000 0.444 390 A N 0.258 123.001 122.820 -0.128 0.000 1.930 390 A HA -0.041 4.276 4.320 -0.005 0.000 0.217 390 A C 2.028 179.497 177.584 -0.192 0.000 1.175 390 A CA 1.233 53.142 52.037 -0.214 0.000 0.627 390 A CB -0.894 17.886 19.000 -0.368 0.000 0.815 390 A HN 0.536 nan 8.150 nan 0.000 0.443 391 Y N 0.761 120.991 120.300 -0.116 0.000 2.242 391 Y HA -0.142 4.405 4.550 -0.005 0.000 0.291 391 Y C 2.387 178.291 175.900 0.007 0.000 1.137 391 Y CA 1.228 59.219 58.100 -0.181 0.000 1.181 391 Y CB -0.486 37.862 38.460 -0.186 0.000 0.989 391 Y HN 0.306 nan 8.280 nan 0.000 0.527 392 N N -0.041 118.762 118.700 0.172 0.000 2.166 392 N HA -0.179 4.558 4.740 -0.005 0.000 0.186 392 N C 1.870 177.450 175.510 0.117 0.000 1.019 392 N CA 1.257 54.387 53.050 0.132 0.000 0.856 392 N CB -0.424 38.116 38.487 0.089 0.000 0.993 392 N HN 0.343 nan 8.380 nan 0.000 0.426 393 Q N 0.970 120.821 119.800 0.085 0.000 2.079 393 Q HA 0.084 4.420 4.340 -0.005 0.000 0.200 393 Q C 1.953 178.031 176.000 0.129 0.000 0.974 393 Q CA 1.032 56.888 55.803 0.087 0.000 0.840 393 Q CB -0.262 28.495 28.738 0.032 0.000 0.898 393 Q HN 0.396 nan 8.270 nan 0.000 0.430 394 I N -0.254 120.395 120.570 0.131 0.000 2.142 394 I HA -0.284 3.883 4.170 -0.005 0.000 0.240 394 I C 2.088 178.353 176.117 0.247 0.000 1.078 394 I CA 1.207 62.625 61.300 0.197 0.000 1.343 394 I CB -0.368 37.770 38.000 0.230 0.000 1.046 394 I HN 0.216 nan 8.210 nan 0.000 0.405 395 I N 0.294 121.021 120.570 0.262 0.000 2.264 395 I HA -0.310 3.857 4.170 -0.005 0.000 0.248 395 I C 2.537 178.722 176.117 0.113 0.000 1.111 395 I CA 1.156 62.560 61.300 0.173 0.000 1.382 395 I CB -0.347 37.735 38.000 0.136 0.000 1.060 395 I HN 0.268 nan 8.210 nan 0.000 0.418 396 L N 1.148 122.449 121.223 0.129 0.000 2.012 396 L HA -0.219 4.117 4.340 -0.005 0.000 0.210 396 L C 2.116 179.070 176.870 0.141 0.000 1.073 396 L CA 1.994 56.904 54.840 0.117 0.000 0.748 396 L CB -0.936 41.225 42.059 0.170 0.000 0.891 396 L HN 0.220 nan 8.230 nan 0.000 0.431 397 N N -0.003 118.851 118.700 0.256 0.000 2.309 397 N HA -0.067 4.669 4.740 -0.005 0.000 0.182 397 N C 1.759 177.427 175.510 0.264 0.000 1.018 397 N CA 1.241 54.510 53.050 0.365 0.000 0.876 397 N CB -0.257 38.457 38.487 0.379 0.000 0.972 397 N HN 0.557 nan 8.380 nan 0.000 0.434 398 A N 0.594 123.527 122.820 0.188 0.000 1.969 398 A HA 0.024 4.341 4.320 -0.005 0.000 0.218 398 A C 1.081 178.711 177.584 0.076 0.000 1.169 398 A CA 0.957 53.090 52.037 0.161 0.000 0.635 398 A CB 0.132 19.200 19.000 0.113 0.000 0.810 398 A HN 0.144 nan 8.150 nan 0.000 0.445 399 R N -1.291 119.199 120.500 -0.015 0.000 2.718 399 R HA 0.208 4.545 4.340 -0.005 0.000 0.266 399 R C -2.463 173.696 176.300 -0.236 0.000 1.776 399 R CA -1.466 54.557 56.100 -0.128 0.000 1.567 399 R CB 0.993 31.231 30.300 -0.103 0.000 1.336 399 R HN 0.127 nan 8.270 nan 0.000 0.619 400 P HA -0.227 nan 4.420 nan 0.000 0.218 400 P C 0.464 177.443 177.300 -0.535 0.000 1.154 400 P CA 1.541 64.120 63.100 -0.869 0.000 0.872 400 P CB 0.305 31.027 31.700 -1.629 0.000 0.790 401 Q N -1.226 118.343 119.800 -0.383 0.000 2.189 401 Q HA 0.346 4.683 4.340 -0.005 0.000 0.221 401 Q C 0.856 176.761 176.000 -0.158 0.000 0.848 401 Q CA 0.050 55.717 55.803 -0.227 0.000 1.007 401 Q CB 0.319 28.930 28.738 -0.210 0.000 1.116 401 Q HN 0.152 nan 8.270 nan 0.000 0.481 402 G N 0.472 109.180 108.800 -0.154 0.000 2.698 402 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.233 402 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.233 402 G C -0.230 174.609 174.900 -0.102 0.000 1.352 402 G CA -0.606 44.432 45.100 -0.104 0.000 0.879 402 G HN 0.134 nan 8.290 nan 0.000 0.567 403 V N 1.052 120.921 119.914 -0.076 0.000 2.881 403 V HA 0.469 4.586 4.120 -0.005 0.000 0.303 403 V C 0.652 176.708 176.094 -0.065 0.000 1.070 403 V CA 0.304 62.563 62.300 -0.067 0.000 1.074 403 V CB 1.607 33.398 31.823 -0.053 0.000 1.012 403 V HN 0.974 nan 8.190 nan 0.000 0.482 404 N N 2.679 121.343 118.700 -0.061 0.000 2.407 404 N HA 0.279 5.016 4.740 -0.005 0.000 0.277 404 N C 0.431 175.917 175.510 -0.041 0.000 0.995 404 N CA -0.474 52.543 53.050 -0.055 0.000 0.903 404 N CB 1.047 39.496 38.487 -0.064 0.000 1.218 404 N HN 0.474 nan 8.380 nan 0.000 0.487 405 N N 2.582 121.260 118.700 -0.036 0.000 2.512 405 N HA -0.034 4.703 4.740 -0.005 0.000 0.183 405 N C -0.543 174.951 175.510 -0.027 0.000 1.073 405 N CA 0.751 53.784 53.050 -0.029 0.000 0.911 405 N CB -0.119 38.352 38.487 -0.026 0.000 0.964 405 N HN 0.648 nan 8.380 nan 0.000 0.447 406 N N -0.007 118.675 118.700 -0.029 0.000 2.644 406 N HA 0.421 5.158 4.740 -0.005 0.000 0.313 406 N C -0.056 175.437 175.510 -0.028 0.000 1.863 406 N CA -0.336 52.699 53.050 -0.026 0.000 0.918 406 N CB 1.321 39.793 38.487 -0.024 0.000 1.320 406 N HN 0.077 nan 8.380 nan 0.000 0.490 407 G N 1.242 110.025 108.800 -0.029 0.000 2.359 407 G HA2 -0.054 3.903 3.960 -0.005 0.000 0.303 407 G HA3 -0.054 3.903 3.960 -0.005 0.000 0.303 407 G C -3.274 171.607 174.900 -0.031 0.000 1.293 407 G CA -1.055 44.027 45.100 -0.029 0.000 0.964 407 G HN -0.088 nan 8.290 nan 0.000 0.531 408 P HA 0.299 nan 4.420 nan 0.000 0.272 408 P C -2.490 174.772 177.300 -0.063 0.000 1.230 408 P CA -0.861 62.222 63.100 -0.029 0.000 0.788 408 P CB 0.284 31.976 31.700 -0.014 0.000 0.949 409 P HA 0.020 nan 4.420 nan 0.000 0.267 409 P C 0.685 177.873 177.300 -0.187 0.000 1.200 409 P CA 0.075 63.098 63.100 -0.128 0.000 0.772 409 P CB 0.587 32.207 31.700 -0.134 0.000 0.855 410 K N 1.201 121.475 120.400 -0.211 0.000 2.103 410 K HA 0.035 4.352 4.320 -0.005 0.000 0.207 410 K C 0.746 177.088 176.600 -0.430 0.000 1.048 410 K CA 1.395 57.525 56.287 -0.262 0.000 0.930 410 K CB -0.284 32.079 32.500 -0.228 0.000 0.716 410 K HN 0.477 nan 8.250 nan 0.000 0.444 411 L N -0.393 120.523 121.223 -0.512 0.000 2.455 411 L HA 0.377 4.714 4.340 -0.005 0.000 0.264 411 L C -1.070 175.408 176.870 -0.653 0.000 0.968 411 L CA -0.758 53.573 54.840 -0.849 0.000 0.827 411 L CB 2.420 43.884 42.059 -0.992 0.000 1.317 411 L HN -0.017 nan 8.230 nan 0.000 0.407 412 S N 2.127 117.411 115.700 -0.693 0.000 2.543 412 S HA 0.610 5.077 4.470 -0.005 0.000 0.274 412 S C -0.988 173.701 174.600 0.149 0.000 1.149 412 S CA -1.034 57.049 58.200 -0.195 0.000 0.866 412 S CB 1.569 64.719 63.200 -0.083 0.000 1.111 412 S HN 0.517 nan 8.310 nan 0.000 0.457 413 M N 2.142 121.960 119.600 0.364 0.000 2.228 413 M HA 0.363 4.840 4.480 -0.005 0.000 0.326 413 M C 0.530 177.107 176.300 0.460 0.000 1.122 413 M CA -0.455 55.158 55.300 0.521 0.000 1.161 413 M CB 0.228 33.077 32.600 0.415 0.000 1.437 413 M HN 0.843 nan 8.290 nan 0.000 0.465 414 F N 0.659 120.805 119.950 0.328 0.000 2.325 414 F HA 0.229 4.752 4.527 -0.006 0.000 0.299 414 F C 0.913 176.972 175.800 0.431 0.000 1.090 414 F CA 0.904 59.095 58.000 0.319 0.000 1.392 414 F CB 0.239 39.367 39.000 0.212 0.000 1.053 414 F HN 0.550 nan 8.300 nan 0.000 0.521 415 G N -0.930 108.087 108.800 0.362 0.000 2.451 415 G HA2 0.481 4.438 3.960 -0.005 0.000 0.292 415 G HA3 0.481 4.438 3.960 -0.005 0.000 0.292 415 G C -2.268 172.823 174.900 0.319 0.000 1.427 415 G CA -0.506 44.785 45.100 0.318 0.000 0.792 415 G HN -0.050 nan 8.290 nan 0.000 0.498 416 V N 0.190 120.295 119.914 0.319 0.000 2.623 416 V HA 0.678 4.795 4.120 -0.005 0.000 0.304 416 V C -0.392 175.937 176.094 0.391 0.000 1.054 416 V CA -0.608 61.881 62.300 0.315 0.000 0.882 416 V CB 2.135 34.131 31.823 0.288 0.000 1.002 416 V HN 0.872 nan 8.190 nan 0.000 0.424 417 T N 4.577 119.342 114.554 0.353 0.000 2.772 417 T HA 0.420 4.766 4.350 -0.005 0.000 0.288 417 T C -0.878 174.021 174.700 0.330 0.000 0.994 417 T CA -0.200 62.117 62.100 0.361 0.000 0.951 417 T CB 0.635 69.654 68.868 0.250 0.000 0.933 417 T HN 0.519 nan 8.240 nan 0.000 0.447 418 Y N 4.182 124.649 120.300 0.277 0.000 2.316 418 Y HA 0.550 5.097 4.550 -0.005 0.000 0.331 418 Y C -0.435 175.553 175.900 0.146 0.000 1.083 418 Y CA -1.024 57.219 58.100 0.238 0.000 1.206 418 Y CB 0.565 39.272 38.460 0.412 0.000 1.195 418 Y HN 0.578 nan 8.280 nan 0.000 0.497 419 L N 8.661 129.573 121.223 -0.518 0.000 2.272 419 L HA 0.616 4.952 4.340 -0.005 0.000 0.289 419 L C -0.872 175.557 176.870 -0.734 0.000 1.032 419 L CA -0.464 54.134 54.840 -0.403 0.000 0.810 419 L CB 0.396 42.297 42.059 -0.262 0.000 1.205 419 L HN 0.874 nan 8.230 nan 0.000 0.422 420 R N 4.196 124.516 120.500 -0.299 0.000 2.710 420 R HA 0.382 4.719 4.340 -0.005 0.000 0.270 420 R C -1.818 174.562 176.300 0.133 0.000 1.021 420 R CA -0.948 55.143 56.100 -0.014 0.000 0.889 420 R CB 1.490 31.786 30.300 -0.007 0.000 1.243 420 R HN 0.597 nan 8.270 nan 0.000 0.464 421 L N 2.697 124.007 121.223 0.144 0.000 2.455 421 L HA 0.365 4.702 4.340 -0.005 0.000 0.272 421 L C -0.923 175.999 176.870 0.087 0.000 1.174 421 L CA 1.183 56.092 54.840 0.115 0.000 0.869 421 L CB 0.828 42.944 42.059 0.095 0.000 1.130 421 L HN 0.800 nan 8.230 nan 0.000 0.474 422 S N 1.856 117.597 115.700 0.068 0.000 2.611 422 S HA 0.375 4.842 4.470 -0.005 0.000 0.268 422 S C 0.125 174.721 174.600 -0.006 0.000 1.156 422 S CA -0.665 57.562 58.200 0.044 0.000 0.817 422 S CB 0.708 63.955 63.200 0.078 0.000 1.122 422 S HN 0.596 nan 8.310 nan 0.000 0.466 423 D N 0.669 121.052 120.400 -0.027 0.000 2.264 423 D HA -0.046 4.591 4.640 -0.005 0.000 0.208 423 D C 0.733 176.977 176.300 -0.093 0.000 0.966 423 D CA 1.120 55.078 54.000 -0.070 0.000 0.864 423 D CB -0.188 40.577 40.800 -0.059 0.000 0.933 423 D HN 0.539 nan 8.370 nan 0.000 0.499 424 D N 0.407 120.760 120.400 -0.078 0.000 2.144 424 D HA -0.113 4.524 4.640 -0.005 0.000 0.200 424 D C 2.112 178.264 176.300 -0.247 0.000 0.978 424 D CA 0.210 54.106 54.000 -0.172 0.000 0.833 424 D CB -0.190 40.503 40.800 -0.179 0.000 0.961 424 D HN 0.167 nan 8.370 nan 0.000 0.470 425 L N 0.147 121.323 121.223 -0.077 0.000 2.131 425 L HA -0.095 4.242 4.340 -0.005 0.000 0.210 425 L C 1.609 178.463 176.870 -0.027 0.000 1.092 425 L CA 1.286 56.150 54.840 0.039 0.000 0.759 425 L CB -0.264 41.875 42.059 0.133 0.000 0.903 425 L HN -0.055 nan 8.230 nan 0.000 0.435 426 L N -0.479 120.636 121.223 -0.181 0.000 2.554 426 L HA 0.092 4.429 4.340 -0.005 0.000 0.226 426 L C 1.212 177.957 176.870 -0.207 0.000 1.137 426 L CA 0.562 55.167 54.840 -0.393 0.000 0.863 426 L CB -0.979 40.818 42.059 -0.437 0.000 0.985 426 L HN 0.368 nan 8.230 nan 0.000 0.451 427 Q N -0.219 119.515 119.800 -0.111 0.000 2.386 427 Q HA -0.104 4.232 4.340 -0.005 0.000 0.282 427 Q C 1.305 177.321 176.000 0.026 0.000 1.050 427 Q CA 0.233 55.998 55.803 -0.063 0.000 0.918 427 Q CB 0.741 29.426 28.738 -0.089 0.000 1.266 427 Q HN 0.103 nan 8.270 nan 0.000 0.423 428 K N 0.925 121.345 120.400 0.033 0.000 2.034 428 K HA -0.252 4.065 4.320 -0.005 0.000 0.214 428 K C 1.925 178.585 176.600 0.100 0.000 1.051 428 K CA 2.174 58.511 56.287 0.084 0.000 0.931 428 K CB -0.009 32.519 32.500 0.047 0.000 0.715 428 K HN 0.548 nan 8.250 nan 0.000 0.446 429 S N 1.054 116.789 115.700 0.057 0.000 2.343 429 S HA -0.131 4.336 4.470 -0.005 0.000 0.219 429 S C 1.609 176.266 174.600 0.095 0.000 1.033 429 S CA 1.472 59.707 58.200 0.059 0.000 1.014 429 S CB -0.536 62.684 63.200 0.032 0.000 0.915 429 S HN 0.344 nan 8.310 nan 0.000 0.435 430 N N 1.077 119.825 118.700 0.080 0.000 2.069 430 N HA -0.065 4.672 4.740 -0.005 0.000 0.191 430 N C 1.419 177.086 175.510 0.262 0.000 1.031 430 N CA 1.029 54.163 53.050 0.139 0.000 0.852 430 N CB -0.673 37.784 38.487 -0.050 0.000 1.018 430 N HN 0.317 nan 8.380 nan 0.000 0.423 431 F N 2.312 122.294 119.950 0.054 0.000 2.171 431 F HA -0.034 4.490 4.527 -0.005 0.000 0.300 431 F C 1.905 177.771 175.800 0.110 0.000 1.090 431 F CA 0.967 59.018 58.000 0.085 0.000 1.293 431 F CB -0.318 38.697 39.000 0.026 0.000 1.013 431 F HN 0.025 nan 8.300 nan 0.000 0.486 432 N N 0.522 119.265 118.700 0.071 0.000 2.244 432 N HA -0.125 4.611 4.740 -0.005 0.000 0.183 432 N C 2.065 177.531 175.510 -0.073 0.000 1.016 432 N CA 1.539 54.562 53.050 -0.045 0.000 0.866 432 N CB -0.262 38.232 38.487 0.012 0.000 0.980 432 N HN 0.352 nan 8.380 nan 0.000 0.430 433 I N -0.295 120.282 120.570 0.011 0.000 2.406 433 I HA -0.186 3.981 4.170 -0.005 0.000 0.249 433 I C 2.039 178.042 176.117 -0.190 0.000 1.122 433 I CA 0.537 61.834 61.300 -0.006 0.000 1.431 433 I CB -0.250 37.851 38.000 0.168 0.000 1.087 433 I HN -0.057 nan 8.210 nan 0.000 0.424 434 F N 2.414 122.186 119.950 -0.296 0.000 2.134 434 F HA -0.201 4.323 4.527 -0.005 0.000 0.299 434 F C 2.397 177.919 175.800 -0.463 0.000 1.097 434 F CA 1.693 59.402 58.000 -0.485 0.000 1.264 434 F CB -0.226 38.620 39.000 -0.255 0.000 1.001 434 F HN -0.155 nan 8.300 nan 0.000 0.479 435 K N 0.198 120.320 120.400 -0.464 0.000 2.097 435 K HA -0.183 4.134 4.320 -0.005 0.000 0.206 435 K C 2.002 178.319 176.600 -0.471 0.000 1.049 435 K CA 1.661 57.633 56.287 -0.526 0.000 0.933 435 K CB -0.180 32.047 32.500 -0.454 0.000 0.717 435 K HN 0.316 nan 8.250 nan 0.000 0.442 436 K N 0.035 120.211 120.400 -0.372 0.000 2.155 436 K HA -0.118 4.199 4.320 -0.005 0.000 0.203 436 K C 1.956 178.339 176.600 -0.362 0.000 1.052 436 K CA 1.024 57.132 56.287 -0.299 0.000 0.948 436 K CB -0.173 32.213 32.500 -0.189 0.000 0.728 436 K HN 0.084 nan 8.250 nan 0.000 0.448 437 F N 1.750 121.291 119.950 -0.682 0.000 2.102 437 F HA -0.194 4.331 4.527 -0.005 0.000 0.298 437 F C 1.799 177.165 175.800 -0.722 0.000 1.105 437 F CA 1.084 58.640 58.000 -0.739 0.000 1.239 437 F CB -0.460 37.807 39.000 -1.223 0.000 0.991 437 F HN -0.302 nan 8.300 nan 0.000 0.474 438 V N 0.751 119.977 119.914 -1.147 0.000 2.287 438 V HA -0.285 3.832 4.120 -0.005 0.000 0.248 438 V C 2.461 177.930 176.094 -1.041 0.000 1.053 438 V CA 1.832 63.371 62.300 -1.268 0.000 1.027 438 V CB -1.005 30.207 31.823 -1.017 0.000 0.646 438 V HN 0.471 nan 8.190 nan 0.000 0.447 439 L N 0.196 121.025 121.223 -0.657 0.000 2.012 439 L HA -0.163 4.174 4.340 -0.005 0.000 0.210 439 L C 2.446 179.087 176.870 -0.382 0.000 1.073 439 L CA 2.002 56.593 54.840 -0.416 0.000 0.748 439 L CB -0.748 41.146 42.059 -0.275 0.000 0.891 439 L HN 0.161 nan 8.230 nan 0.000 0.431 440 K N -1.031 119.132 120.400 -0.394 0.000 2.097 440 K HA -0.066 4.251 4.320 -0.005 0.000 0.205 440 K C 2.030 178.418 176.600 -0.354 0.000 1.050 440 K CA 1.186 57.296 56.287 -0.295 0.000 0.938 440 K CB -0.495 31.882 32.500 -0.206 0.000 0.718 440 K HN 0.342 nan 8.250 nan 0.000 0.442 441 M N 0.051 119.299 119.600 -0.587 0.000 2.229 441 M HA -0.109 4.367 4.480 -0.005 0.000 0.264 441 M C 1.338 177.339 176.300 -0.499 0.000 1.063 441 M CA 1.489 56.438 55.300 -0.586 0.000 1.114 441 M CB -0.897 31.151 32.600 -0.918 0.000 1.387 441 M HN 0.280 nan 8.290 nan 0.000 0.420 442 H N -0.145 118.511 119.070 -0.691 0.000 2.536 442 H HA 0.306 4.859 4.556 -0.005 0.000 0.276 442 H C 0.768 175.877 175.328 -0.364 0.000 1.019 442 H CA 0.014 55.556 56.048 -0.844 0.000 1.159 442 H CB 0.135 29.384 29.762 -0.855 0.000 1.373 442 H HN 0.459 nan 8.280 nan 0.000 0.584 443 A N 1.609 124.330 122.820 -0.166 0.000 2.791 443 A HA -0.279 4.038 4.320 -0.005 0.000 0.292 443 A C 0.550 178.096 177.584 -0.065 0.000 1.487 443 A CA 0.813 52.795 52.037 -0.092 0.000 0.760 443 A CB -1.908 17.066 19.000 -0.043 0.000 1.031 443 A HN 0.758 nan 8.150 nan 0.000 0.503 444 D N -2.572 117.774 120.400 -0.091 0.000 3.046 444 D HA -0.168 4.468 4.640 -0.005 0.000 0.210 444 D C 0.274 176.553 176.300 -0.035 0.000 1.124 444 D CA 2.007 55.965 54.000 -0.070 0.000 0.986 444 D CB -0.539 40.227 40.800 -0.058 0.000 1.118 444 D HN 0.882 nan 8.370 nan 0.000 0.416 445 Q N 0.567 120.366 119.800 -0.001 0.000 2.193 445 Q HA 0.389 4.726 4.340 -0.005 0.000 0.246 445 Q C 0.234 176.273 176.000 0.064 0.000 0.959 445 Q CA -0.333 55.491 55.803 0.036 0.000 0.904 445 Q CB 1.010 29.797 28.738 0.082 0.000 1.238 445 Q HN 0.041 nan 8.270 nan 0.000 0.469 446 D N 0.263 120.697 120.400 0.057 0.000 2.358 446 D HA 0.053 4.690 4.640 -0.005 0.000 0.244 446 D C -0.320 176.064 176.300 0.140 0.000 1.163 446 D CA -0.267 53.788 54.000 0.091 0.000 0.945 446 D CB 0.278 41.113 40.800 0.058 0.000 1.152 446 D HN 0.335 nan 8.370 nan 0.000 0.451 447 Y N 0.691 121.027 120.300 0.062 0.000 2.904 447 Y HA 0.006 4.553 4.550 -0.005 0.000 0.336 447 Y C -0.314 175.571 175.900 -0.025 0.000 1.263 447 Y CA -0.419 57.699 58.100 0.030 0.000 1.547 447 Y CB 0.297 38.791 38.460 0.057 0.000 1.272 447 Y HN 0.243 nan 8.280 nan 0.000 0.596 448 C N 7.531 126.372 119.300 -0.765 0.000 2.346 448 C HA 0.728 5.184 4.460 -0.005 0.000 0.326 448 C C 1.138 175.619 174.990 -0.849 0.000 1.224 448 C CA -0.109 58.454 59.018 -0.758 0.000 1.408 448 C CB -0.423 26.949 27.740 -0.614 0.000 2.089 448 C HN 1.102 nan 8.230 nan 0.000 0.456 449 A N 4.444 126.832 122.820 -0.720 0.000 1.968 449 A HA 0.017 4.334 4.320 -0.005 0.000 0.217 449 A C 1.072 178.531 177.584 -0.209 0.000 1.169 449 A CA 1.139 52.942 52.037 -0.391 0.000 0.638 449 A CB -0.402 18.489 19.000 -0.182 0.000 0.812 449 A HN 0.894 nan 8.150 nan 0.000 0.446 450 N N 0.188 118.740 118.700 -0.246 0.000 2.439 450 N HA 0.285 5.022 4.740 -0.005 0.000 0.243 450 N C -2.192 173.040 175.510 -0.462 0.000 1.088 450 N CA -2.180 50.717 53.050 -0.255 0.000 0.940 450 N CB 1.015 39.379 38.487 -0.205 0.000 1.180 450 N HN -0.099 nan 8.380 nan 0.000 0.505 451 P HA -0.221 nan 4.420 nan 0.000 0.218 451 P C 1.065 177.864 177.300 -0.835 0.000 1.146 451 P CA 1.101 63.553 63.100 -1.080 0.000 0.813 451 P CB 0.218 31.649 31.700 -0.448 0.000 0.778 452 Q N 0.393 119.935 119.800 -0.431 0.000 2.124 452 Q HA -0.208 4.129 4.340 -0.005 0.000 0.202 452 Q C 1.847 177.683 176.000 -0.274 0.000 0.977 452 Q CA 1.563 57.205 55.803 -0.268 0.000 0.850 452 Q CB -0.272 28.365 28.738 -0.168 0.000 0.901 452 Q HN 0.181 nan 8.270 nan 0.000 0.429 453 K N 0.028 120.236 120.400 -0.319 0.000 2.211 453 K HA -0.178 4.138 4.320 -0.005 0.000 0.204 453 K C 0.788 177.287 176.600 -0.168 0.000 1.047 453 K CA 1.506 57.658 56.287 -0.225 0.000 0.935 453 K CB -0.085 32.281 32.500 -0.224 0.000 0.728 453 K HN 0.490 nan 8.250 nan 0.000 0.452 454 Y N -1.407 118.736 120.300 -0.261 0.000 2.736 454 Y HA 0.385 4.931 4.550 -0.006 0.000 0.293 454 Y C -0.494 175.382 175.900 -0.040 0.000 1.062 454 Y CA -1.001 56.962 58.100 -0.229 0.000 1.247 454 Y CB -1.015 37.170 38.460 -0.457 0.000 1.200 454 Y HN 0.019 nan 8.280 nan 0.000 0.552 455 N N 1.060 119.764 118.700 0.006 0.000 2.747 455 N HA -0.246 4.491 4.740 -0.005 0.000 0.249 455 N C -1.254 174.415 175.510 0.266 0.000 1.107 455 N CA 0.613 53.732 53.050 0.116 0.000 0.707 455 N CB -1.070 37.515 38.487 0.163 0.000 1.054 455 N HN 0.560 nan 8.380 nan 0.000 0.555 456 H N 0.178 119.158 119.070 -0.150 0.000 2.643 456 H HA 0.480 5.033 4.556 -0.006 0.000 0.259 456 H C 0.048 175.354 175.328 -0.038 0.000 1.298 456 H CA -0.135 55.893 56.048 -0.033 0.000 1.301 456 H CB 0.519 30.206 29.762 -0.126 0.000 1.422 456 H HN 0.333 nan 8.280 nan 0.000 0.521 457 A N 4.098 126.967 122.820 0.080 0.000 2.522 457 A HA 0.158 4.475 4.320 -0.005 0.000 0.256 457 A C 0.005 177.623 177.584 0.056 0.000 1.086 457 A CA -0.087 51.971 52.037 0.034 0.000 0.763 457 A CB -0.265 18.745 19.000 0.017 0.000 1.024 457 A HN 0.519 nan 8.150 nan 0.000 0.502 458 I N 4.442 125.030 120.570 0.031 0.000 2.307 458 I HA 0.299 4.466 4.170 -0.005 0.000 0.287 458 I C 0.705 176.835 176.117 0.022 0.000 1.054 458 I CA 0.332 61.658 61.300 0.043 0.000 1.218 458 I CB 0.114 38.135 38.000 0.034 0.000 1.398 458 I HN 0.758 nan 8.210 nan 0.000 0.475 459 T N 4.207 118.773 114.554 0.020 0.000 2.906 459 T HA 0.675 5.022 4.350 -0.005 0.000 0.295 459 T C -2.919 171.786 174.700 0.008 0.000 1.075 459 T CA -2.328 59.774 62.100 0.004 0.000 1.005 459 T CB 2.039 70.897 68.868 -0.016 0.000 1.136 459 T HN 0.089 nan 8.240 nan 0.000 0.498 460 P HA 0.239 nan 4.420 nan 0.000 0.267 460 P C -0.421 176.885 177.300 0.010 0.000 1.205 460 P CA -0.659 62.451 63.100 0.016 0.000 0.765 460 P CB 0.208 31.915 31.700 0.011 0.000 0.828 461 L N 3.737 124.983 121.223 0.038 0.000 2.584 461 L HA 0.044 4.380 4.340 -0.005 0.000 0.272 461 L C 0.158 177.050 176.870 0.036 0.000 1.195 461 L CA 1.043 55.913 54.840 0.050 0.000 0.920 461 L CB -0.546 41.578 42.059 0.108 0.000 1.173 461 L HN 0.294 nan 8.230 nan 0.000 0.489 462 S N 6.507 122.198 115.700 -0.014 0.000 2.672 462 S HA 0.565 5.032 4.470 -0.005 0.000 0.276 462 S C -2.340 172.313 174.600 0.090 0.000 1.207 462 S CA -0.913 57.274 58.200 -0.021 0.000 1.002 462 S CB 0.922 64.027 63.200 -0.158 0.000 0.998 462 S HN 0.631 nan 8.310 nan 0.000 0.542 463 P HA 0.169 nan 4.420 nan 0.000 0.272 463 P C -0.697 176.734 177.300 0.219 0.000 1.230 463 P CA -0.326 62.853 63.100 0.132 0.000 0.788 463 P CB 0.334 32.081 31.700 0.078 0.000 0.949 464 S N 0.178 115.963 115.700 0.143 0.000 2.568 464 S HA 0.305 4.772 4.470 -0.005 0.000 0.282 464 S C 0.757 175.344 174.600 -0.021 0.000 1.338 464 S CA -0.321 57.878 58.200 -0.000 0.000 1.045 464 S CB 0.137 63.285 63.200 -0.086 0.000 0.873 464 S HN 0.667 nan 8.310 nan 0.000 0.516 465 A N 3.703 126.449 122.820 -0.123 0.000 2.280 465 A HA 0.548 4.865 4.320 -0.005 0.000 0.268 465 A C -2.317 175.214 177.584 -0.088 0.000 1.111 465 A CA -1.429 50.575 52.037 -0.055 0.000 0.814 465 A CB -0.846 18.119 19.000 -0.057 0.000 1.093 465 A HN 0.549 nan 8.150 nan 0.000 0.498 466 P HA 0.117 nan 4.420 nan 0.000 0.266 466 P C -0.438 176.824 177.300 -0.063 0.000 1.193 466 P CA -0.017 63.058 63.100 -0.041 0.000 0.770 466 P CB 0.301 31.989 31.700 -0.020 0.000 0.836 467 K N 2.328 122.702 120.400 -0.044 0.000 2.485 467 K HA 0.140 4.457 4.320 -0.005 0.000 0.277 467 K C -0.401 176.181 176.600 -0.030 0.000 0.990 467 K CA 0.531 56.794 56.287 -0.040 0.000 0.994 467 K CB -0.264 32.229 32.500 -0.012 0.000 0.906 467 K HN 0.323 nan 8.250 nan 0.000 0.488 468 I N 7.233 127.785 120.570 -0.030 0.000 2.339 468 I HA 0.268 4.435 4.170 -0.005 0.000 0.290 468 I C -1.820 174.296 176.117 -0.002 0.000 0.994 468 I CA -2.403 58.887 61.300 -0.017 0.000 1.191 468 I CB 1.496 39.483 38.000 -0.022 0.000 1.343 468 I HN 0.628 nan 8.210 nan 0.000 0.458 469 P HA 0.010 nan 4.420 nan 0.000 0.268 469 P C 0.916 178.224 177.300 0.013 0.000 1.204 469 P CA -0.214 62.893 63.100 0.011 0.000 0.768 469 P CB 1.374 33.083 31.700 0.014 0.000 0.842 470 I N 3.257 123.837 120.570 0.017 0.000 2.143 470 I HA -0.334 3.833 4.170 -0.005 0.000 0.245 470 I C 2.190 178.316 176.117 0.015 0.000 1.068 470 I CA 2.028 63.338 61.300 0.016 0.000 1.326 470 I CB -0.653 37.359 38.000 0.021 0.000 1.028 470 I HN 0.538 nan 8.210 nan 0.000 0.412 471 E N -0.009 120.203 120.200 0.019 0.000 2.153 471 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 471 E C 2.104 178.711 176.600 0.012 0.000 0.988 471 E CA 1.992 58.403 56.400 0.018 0.000 0.811 471 E CB -1.073 28.641 29.700 0.023 0.000 0.746 471 E HN 0.444 nan 8.360 nan 0.000 0.466 472 V N 1.790 121.711 119.914 0.011 0.000 2.453 472 V HA -0.194 3.923 4.120 -0.005 0.000 0.247 472 V C 2.639 178.736 176.094 0.004 0.000 1.048 472 V CA 1.235 63.539 62.300 0.008 0.000 1.049 472 V CB -0.507 31.321 31.823 0.008 0.000 0.672 472 V HN 0.195 nan 8.190 nan 0.000 0.457 473 L N -0.571 120.654 121.223 0.003 0.000 2.083 473 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 473 L C 2.240 179.106 176.870 -0.007 0.000 1.083 473 L CA 1.433 56.273 54.840 -0.001 0.000 0.752 473 L CB -0.422 41.638 42.059 0.001 0.000 0.899 473 L HN 0.306 nan 8.230 nan 0.000 0.433 474 L N -0.590 120.630 121.223 -0.005 0.000 2.551 474 L HA -0.106 4.230 4.340 -0.005 0.000 0.228 474 L C 2.051 178.909 176.870 -0.020 0.000 1.153 474 L CA 0.528 55.360 54.840 -0.014 0.000 0.851 474 L CB -0.423 41.634 42.059 -0.004 0.000 0.959 474 L HN 0.326 nan 8.230 nan 0.000 0.451 475 E N 0.710 120.903 120.200 -0.012 0.000 2.347 475 E HA -0.114 4.233 4.350 -0.005 0.000 0.196 475 E C 2.075 178.663 176.600 -0.021 0.000 1.008 475 E CA 0.785 57.177 56.400 -0.013 0.000 0.852 475 E CB 0.033 29.731 29.700 -0.003 0.000 0.783 475 E HN 0.472 nan 8.360 nan 0.000 0.505 476 A N 1.168 123.974 122.820 -0.024 0.000 2.235 476 A HA -0.068 4.248 4.320 -0.005 0.000 0.208 476 A C 2.193 179.748 177.584 -0.049 0.000 1.172 476 A CA 1.120 53.138 52.037 -0.031 0.000 0.786 476 A CB -0.601 18.383 19.000 -0.026 0.000 0.804 476 A HN 0.301 nan 8.150 nan 0.000 0.479 477 T N -2.141 112.378 114.554 -0.060 0.000 3.085 477 T HA 0.031 4.378 4.350 -0.005 0.000 0.263 477 T C 0.864 175.513 174.700 -0.085 0.000 1.127 477 T CA 0.428 62.474 62.100 -0.090 0.000 1.103 477 T CB -0.433 68.363 68.868 -0.120 0.000 0.921 477 T HN 0.435 nan 8.240 nan 0.000 0.510 478 K N 3.073 123.436 120.400 -0.062 0.000 2.453 478 K HA 0.135 4.451 4.320 -0.005 0.000 0.280 478 K C -2.601 173.966 176.600 -0.056 0.000 1.045 478 K CA -1.605 54.650 56.287 -0.054 0.000 1.059 478 K CB 0.156 32.633 32.500 -0.038 0.000 0.901 478 K HN 0.107 nan 8.250 nan 0.000 0.475 479 P HA -0.024 nan 4.420 nan 0.000 0.265 479 P C -1.174 176.096 177.300 -0.049 0.000 1.193 479 P CA 0.100 63.168 63.100 -0.053 0.000 0.765 479 P CB 0.796 32.468 31.700 -0.047 0.000 0.823 480 T N 0.176 114.695 114.554 -0.057 0.000 2.933 480 T HA 0.490 4.837 4.350 -0.005 0.000 0.305 480 T C -0.346 174.306 174.700 -0.081 0.000 1.092 480 T CA -1.278 60.778 62.100 -0.073 0.000 1.008 480 T CB 1.227 70.035 68.868 -0.099 0.000 1.102 480 T HN 0.134 nan 8.240 nan 0.000 0.469 481 R N 2.780 123.231 120.500 -0.080 0.000 2.489 481 R HA 0.366 4.702 4.340 -0.005 0.000 0.287 481 R C -1.800 174.422 176.300 -0.129 0.000 1.053 481 R CA -1.202 54.856 56.100 -0.069 0.000 1.036 481 R CB 0.208 30.484 30.300 -0.039 0.000 0.966 481 R HN 0.548 nan 8.270 nan 0.000 0.432 482 P HA -0.011 nan 4.420 nan 0.000 0.273 482 P C -0.640 176.661 177.300 0.002 0.000 1.250 482 P CA -0.103 62.952 63.100 -0.074 0.000 0.793 482 P CB 0.482 32.175 31.700 -0.011 0.000 1.011 483 F N 0.811 120.943 119.950 0.303 0.000 2.459 483 F HA 0.209 4.733 4.527 -0.005 0.000 0.346 483 F C -1.133 174.903 175.800 0.393 0.000 1.128 483 F CA -1.677 56.511 58.000 0.314 0.000 1.268 483 F CB -0.790 38.417 39.000 0.345 0.000 1.161 483 F HN 0.207 nan 8.300 nan 0.000 0.583 484 P HA -0.058 nan 4.420 nan 0.000 0.271 484 P C -0.686 176.891 177.300 0.462 0.000 1.216 484 P CA -0.131 63.194 63.100 0.375 0.000 0.771 484 P CB 0.753 32.592 31.700 0.231 0.000 0.864 485 W N 3.094 124.467 121.300 0.123 0.000 2.639 485 W HA 0.365 5.023 4.660 -0.004 0.000 0.347 485 W C -0.082 176.481 176.519 0.075 0.000 1.067 485 W CA -0.873 56.537 57.345 0.108 0.000 1.218 485 W CB 1.948 31.472 29.460 0.107 0.000 1.393 485 W HN 0.225 nan 8.180 nan 0.000 0.557 486 L N 1.700 123.036 121.223 0.187 0.000 2.453 486 L HA -0.020 4.317 4.340 -0.005 0.000 0.261 486 L C 1.209 178.197 176.870 0.197 0.000 1.179 486 L CA 0.267 55.185 54.840 0.129 0.000 0.813 486 L CB 0.632 42.715 42.059 0.040 0.000 1.110 486 L HN 0.496 nan 8.230 nan 0.000 0.466 487 D N -0.017 120.464 120.400 0.135 0.000 2.183 487 D HA -0.026 4.611 4.640 -0.005 0.000 0.205 487 D C -0.165 176.199 176.300 0.106 0.000 0.962 487 D CA 1.067 55.140 54.000 0.122 0.000 0.849 487 D CB 0.550 41.400 40.800 0.084 0.000 0.978 487 D HN 0.512 nan 8.370 nan 0.000 0.488 488 E N -0.540 119.711 120.200 0.084 0.000 2.314 488 E HA 0.229 4.576 4.350 -0.005 0.000 0.272 488 E C -0.964 175.669 176.600 0.055 0.000 0.884 488 E CA -0.628 55.813 56.400 0.068 0.000 0.753 488 E CB 1.870 31.599 29.700 0.049 0.000 1.213 488 E HN -0.117 nan 8.360 nan 0.000 0.432 489 T N 0.404 114.989 114.554 0.052 0.000 2.856 489 T HA -0.011 4.335 4.350 -0.005 0.000 0.306 489 T C 0.712 175.420 174.700 0.013 0.000 1.062 489 T CA -0.080 62.038 62.100 0.029 0.000 1.083 489 T CB 0.374 69.264 68.868 0.036 0.000 0.984 489 T HN 0.590 nan 8.240 nan 0.000 0.542 490 D N 2.209 122.605 120.400 -0.006 0.000 2.339 490 D HA 0.030 4.667 4.640 -0.005 0.000 0.217 490 D C 0.456 176.745 176.300 -0.018 0.000 1.050 490 D CA 0.235 54.228 54.000 -0.012 0.000 0.856 490 D CB 0.100 40.887 40.800 -0.022 0.000 0.922 490 D HN 0.335 nan 8.370 nan 0.000 0.518 491 M N 1.223 120.812 119.600 -0.018 0.000 2.944 491 M HA 0.220 4.697 4.480 -0.005 0.000 0.235 491 M C -0.421 175.869 176.300 -0.016 0.000 1.188 491 M CA -0.332 54.950 55.300 -0.030 0.000 0.688 491 M CB 0.930 33.498 32.600 -0.054 0.000 1.406 491 M HN -0.183 nan 8.290 nan 0.000 0.479 492 K N 0.718 121.116 120.400 -0.002 0.000 2.355 492 K HA 0.145 4.461 4.320 -0.005 0.000 0.270 492 K C 1.432 178.032 176.600 -0.000 0.000 1.003 492 K CA -0.091 56.205 56.287 0.015 0.000 0.957 492 K CB 1.888 34.400 32.500 0.019 0.000 0.939 492 K HN 0.324 nan 8.250 nan 0.000 0.482 493 V N -1.212 118.712 119.914 0.017 0.000 2.913 493 V HA -0.187 3.930 4.120 -0.005 0.000 0.260 493 V C 0.805 176.889 176.094 -0.017 0.000 1.098 493 V CA 1.483 63.775 62.300 -0.014 0.000 1.121 493 V CB -0.353 31.473 31.823 0.006 0.000 0.714 493 V HN 0.571 nan 8.190 nan 0.000 0.487 494 D N 1.106 121.507 120.400 0.002 0.000 2.685 494 D HA 0.371 5.008 4.640 -0.005 0.000 0.257 494 D C 1.073 177.369 176.300 -0.007 0.000 1.472 494 D CA 1.158 55.158 54.000 -0.001 0.000 1.125 494 D CB -0.410 40.397 40.800 0.012 0.000 0.969 494 D HN 0.524 nan 8.370 nan 0.000 0.281 495 G N 0.000 108.800 108.800 -0.001 0.000 5.446 495 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 495 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 495 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925