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 3ey9_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQTVAAYIAK TLESAGVKRI WGVTGDSLNG LSDSLNRMGT IEWMSTRHEE DATA SEQUENCE VAAFAAGAEA QLSGELAVCA GSCGPGNLHL INGLFDCHRN HVPVLAIAAH DATA SEQUENCE IPSSEIGSGY FQETHPQELF RECSHYCELV SSPEQIPQVL AIAMRKAVLN DATA SEQUENCE RGVSVVVLPG DVALKPAPEG ATMHWYHAPQ PVVTPEEEEL RKLAQLLRYS DATA SEQUENCE SNIALMCGSG CAGAHKELVE FAGKIKAPIV HALRGKEHVE YDNPYDVGMT DATA SEQUENCE GLIGFSSGFH TMMNADTLVL LGTQFPYRAF YPTDAKIIQI DINPASIGAH DATA SEQUENCE SKVDMALVGD IKSTLRALLP LVEEKADRKF LDKALEDYRD ARKGLDDLAK DATA SEQUENCE PSEKAIHPQY LAQQISHFAA DDAIFTCDVG TPTVWAARYL KMNGKRRLLG DATA SEQUENCE SFNHGSMANA MPQALGAQAT EPERQVVAMC GDGGFSMLMG DFLSVVQMKL DATA SEQUENCE PVKIVVFNNS VLGFVAMEMK AGGYLTDGTE LHDTNFARIA EACGITGIRV DATA SEQUENCE EKASEVDEAL QRAFSIDGPV LVDVVVAKEE LAIPPQIKLE QAKGFSLYML DATA SEQUENCE RAIISGRGDE VIELAKTNWL R 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.627 176.600 0.045 0.000 0.988 2 K CA 0.000 56.311 56.287 0.040 0.000 0.838 2 K CB 0.000 32.535 32.500 0.059 0.000 1.064 3 Q N -0.250 119.585 119.800 0.058 0.000 3.019 3 Q HA 0.389 4.728 4.340 -0.001 0.000 0.337 3 Q C -0.398 175.635 176.000 0.055 0.000 0.900 3 Q CA -0.823 55.014 55.803 0.056 0.000 0.800 3 Q CB 0.566 29.348 28.738 0.072 0.000 1.437 3 Q HN 0.099 nan 8.270 nan 0.000 0.505 4 T N -2.152 112.434 114.554 0.054 0.000 2.899 4 T HA 0.313 4.662 4.350 -0.001 0.000 0.284 4 T C 1.085 175.834 174.700 0.081 0.000 1.004 4 T CA -0.528 61.601 62.100 0.048 0.000 1.043 4 T CB 0.651 69.538 68.868 0.032 0.000 1.013 4 T HN 0.333 nan 8.240 nan 0.000 0.518 5 V N 2.239 122.189 119.914 0.061 0.000 2.282 5 V HA -0.197 3.922 4.120 -0.001 0.000 0.249 5 V C 3.140 179.313 176.094 0.132 0.000 1.057 5 V CA 2.489 64.839 62.300 0.083 0.000 1.032 5 V CB -1.762 30.084 31.823 0.037 0.000 0.645 5 V HN 1.103 nan 8.190 nan 0.000 0.447 6 A N 0.153 123.023 122.820 0.083 0.000 1.873 6 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 6 A C 2.474 180.101 177.584 0.073 0.000 1.193 6 A CA 2.797 54.877 52.037 0.070 0.000 0.629 6 A CB -1.107 17.915 19.000 0.037 0.000 0.826 6 A HN 0.652 nan 8.150 nan 0.000 0.447 7 A N -1.610 121.252 122.820 0.069 0.000 1.917 7 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 7 A C 2.163 179.790 177.584 0.070 0.000 1.182 7 A CA 1.932 54.003 52.037 0.056 0.000 0.633 7 A CB -0.957 18.076 19.000 0.054 0.000 0.819 7 A HN 0.859 nan 8.150 nan 0.000 0.448 8 Y N 0.551 120.859 120.300 0.014 0.000 2.097 8 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 8 Y C 2.029 177.938 175.900 0.016 0.000 1.152 8 Y CA 1.971 60.083 58.100 0.020 0.000 1.136 8 Y CB -0.331 38.143 38.460 0.023 0.000 0.975 8 Y HN 0.295 nan 8.280 nan 0.000 0.498 9 I N 0.339 120.979 120.570 0.117 0.000 2.091 9 I HA -0.407 3.762 4.170 -0.001 0.000 0.239 9 I C 2.762 178.828 176.117 -0.086 0.000 1.061 9 I CA 1.548 62.855 61.300 0.012 0.000 1.317 9 I CB -1.022 37.028 38.000 0.082 0.000 1.031 9 I HN 0.371 nan 8.210 nan 0.000 0.401 10 A N 0.477 123.276 122.820 -0.036 0.000 1.917 10 A HA -0.309 4.010 4.320 -0.001 0.000 0.219 10 A C 2.277 179.813 177.584 -0.082 0.000 1.182 10 A CA 2.348 54.360 52.037 -0.042 0.000 0.633 10 A CB -0.568 18.426 19.000 -0.010 0.000 0.819 10 A HN 0.284 nan 8.150 nan 0.000 0.448 11 K N -0.711 119.627 120.400 -0.103 0.000 2.057 11 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 11 K C 2.056 178.560 176.600 -0.160 0.000 1.050 11 K CA 2.056 58.276 56.287 -0.111 0.000 0.935 11 K CB -0.761 31.681 32.500 -0.097 0.000 0.715 11 K HN 0.449 nan 8.250 nan 0.000 0.439 12 T N 1.327 115.716 114.554 -0.275 0.000 2.684 12 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 12 T C 1.700 176.263 174.700 -0.227 0.000 1.036 12 T CA 1.527 63.464 62.100 -0.272 0.000 1.148 12 T CB -0.251 68.387 68.868 -0.383 0.000 0.863 12 T HN 0.114 nan 8.240 nan 0.000 0.436 13 L N 0.814 121.906 121.223 -0.219 0.000 2.012 13 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 13 L C 2.852 179.616 176.870 -0.175 0.000 1.073 13 L CA 1.810 56.516 54.840 -0.223 0.000 0.748 13 L CB -0.596 41.372 42.059 -0.151 0.000 0.891 13 L HN 0.427 nan 8.230 nan 0.000 0.431 14 E N -0.254 119.877 120.200 -0.114 0.000 2.085 14 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 14 E C 2.289 178.859 176.600 -0.051 0.000 0.994 14 E CA 1.594 57.954 56.400 -0.068 0.000 0.801 14 E CB -0.072 29.603 29.700 -0.042 0.000 0.743 14 E HN 0.327 nan 8.360 nan 0.000 0.453 15 S N -0.174 115.490 115.700 -0.060 0.000 2.383 15 S HA -0.136 4.333 4.470 -0.001 0.000 0.229 15 S C 1.991 176.576 174.600 -0.024 0.000 1.030 15 S CA 1.290 59.476 58.200 -0.022 0.000 1.002 15 S CB -0.357 62.821 63.200 -0.037 0.000 0.829 15 S HN 0.460 nan 8.310 nan 0.000 0.467 16 A N -0.270 122.428 122.820 -0.203 0.000 2.168 16 A HA 0.424 4.744 4.320 -0.001 0.000 0.215 16 A C 1.744 179.277 177.584 -0.085 0.000 1.152 16 A CA 1.115 52.885 52.037 -0.444 0.000 0.716 16 A CB -1.105 17.288 19.000 -1.013 0.000 0.794 16 A HN 1.488 nan 8.150 nan 0.000 0.465 17 G N -1.106 107.681 108.800 -0.022 0.000 2.141 17 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.231 17 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.231 17 G C 0.409 175.296 174.900 -0.022 0.000 0.984 17 G CA 0.412 45.528 45.100 0.027 0.000 0.660 17 G HN 1.783 nan 8.290 nan 0.000 0.525 18 V N -1.519 118.353 119.914 -0.070 0.000 2.763 18 V HA 0.551 4.670 4.120 -0.001 0.000 0.306 18 V C 1.217 177.288 176.094 -0.040 0.000 1.059 18 V CA 1.151 63.417 62.300 -0.057 0.000 1.138 18 V CB 1.173 32.950 31.823 -0.078 0.000 0.940 18 V HN 0.313 nan 8.190 nan 0.000 0.489 19 K N 3.719 124.100 120.400 -0.032 0.000 2.348 19 K HA 0.273 4.592 4.320 -0.001 0.000 0.194 19 K C 0.592 177.145 176.600 -0.078 0.000 1.052 19 K CA 0.353 56.615 56.287 -0.042 0.000 1.004 19 K CB 0.315 32.798 32.500 -0.029 0.000 0.873 19 K HN 0.930 nan 8.250 nan 0.000 0.523 20 R N 0.025 120.463 120.500 -0.103 0.000 2.692 20 R HA 0.475 4.814 4.340 -0.001 0.000 0.269 20 R C -1.501 174.675 176.300 -0.206 0.000 1.030 20 R CA -0.778 55.195 56.100 -0.211 0.000 0.882 20 R CB 0.964 31.020 30.300 -0.407 0.000 1.250 20 R HN -0.139 nan 8.270 nan 0.000 0.465 21 I N 1.330 121.737 120.570 -0.271 0.000 2.447 21 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 21 I C -1.186 174.620 176.117 -0.518 0.000 1.023 21 I CA -0.636 60.539 61.300 -0.209 0.000 1.083 21 I CB 1.561 39.557 38.000 -0.007 0.000 1.245 21 I HN 0.484 nan 8.210 nan 0.000 0.434 22 W N 5.506 126.575 121.300 -0.385 0.000 2.351 22 W HA 0.723 5.382 4.660 -0.001 0.000 0.311 22 W C 0.713 176.888 176.519 -0.574 0.000 1.168 22 W CA 0.042 57.099 57.345 -0.479 0.000 1.200 22 W CB 1.359 30.670 29.460 -0.249 0.000 1.221 22 W HN 0.642 nan 8.180 nan 0.000 0.519 23 G N 0.007 108.479 108.800 -0.547 0.000 2.356 23 G HA2 0.465 4.424 3.960 -0.001 0.000 0.281 23 G HA3 0.465 4.424 3.960 -0.001 0.000 0.281 23 G C -2.130 172.740 174.900 -0.050 0.000 1.246 23 G CA -0.779 44.153 45.100 -0.279 0.000 0.889 23 G HN 0.376 nan 8.290 nan 0.000 0.486 24 V N 0.886 120.997 119.914 0.330 0.000 2.711 24 V HA 0.541 4.660 4.120 -0.001 0.000 0.304 24 V C 0.267 176.644 176.094 0.472 0.000 1.097 24 V CA -0.502 62.057 62.300 0.433 0.000 0.906 24 V CB 1.564 33.526 31.823 0.231 0.000 1.015 24 V HN 1.098 nan 8.190 nan 0.000 0.427 25 T N 2.408 117.198 114.554 0.394 0.000 2.856 25 T HA 0.614 4.963 4.350 -0.001 0.000 0.306 25 T C 0.455 175.203 174.700 0.081 0.000 1.062 25 T CA 0.269 62.432 62.100 0.105 0.000 1.083 25 T CB 1.263 70.088 68.868 -0.072 0.000 0.984 25 T HN 1.193 nan 8.240 nan 0.000 0.542 26 G N -0.843 107.972 108.800 0.025 0.000 2.649 26 G HA2 0.367 4.326 3.960 -0.001 0.000 0.290 26 G HA3 0.367 4.326 3.960 -0.001 0.000 0.290 26 G C 0.082 174.987 174.900 0.009 0.000 1.426 26 G CA -0.508 44.613 45.100 0.036 0.000 0.794 26 G HN 0.615 nan 8.290 nan 0.000 0.483 27 D N -0.272 120.146 120.400 0.029 0.000 2.219 27 D HA -0.134 4.505 4.640 -0.001 0.000 0.205 27 D C 2.274 178.587 176.300 0.022 0.000 0.970 27 D CA 1.604 55.616 54.000 0.019 0.000 0.851 27 D CB 0.156 40.979 40.800 0.039 0.000 0.943 27 D HN 0.311 nan 8.370 nan 0.000 0.488 28 S N -0.250 115.476 115.700 0.043 0.000 2.547 28 S HA -0.025 4.444 4.470 -0.001 0.000 0.235 28 S C 1.796 176.416 174.600 0.033 0.000 0.980 28 S CA 0.219 58.448 58.200 0.048 0.000 0.941 28 S CB 0.005 63.247 63.200 0.071 0.000 0.763 28 S HN 0.295 nan 8.310 nan 0.000 0.532 29 L N 0.598 121.825 121.223 0.008 0.000 2.906 29 L HA 0.317 4.656 4.340 -0.001 0.000 0.255 29 L C 1.174 178.003 176.870 -0.068 0.000 1.166 29 L CA -0.225 54.603 54.840 -0.019 0.000 0.977 29 L CB -0.076 41.966 42.059 -0.028 0.000 1.313 29 L HN 0.085 nan 8.230 nan 0.000 0.549 30 N N 1.265 119.932 118.700 -0.054 0.000 2.060 30 N HA -0.185 4.554 4.740 -0.001 0.000 0.195 30 N C 1.921 177.395 175.510 -0.060 0.000 1.028 30 N CA 1.752 54.762 53.050 -0.067 0.000 0.861 30 N CB -0.476 37.986 38.487 -0.042 0.000 1.029 30 N HN 0.372 nan 8.380 nan 0.000 0.428 31 G N 1.116 109.896 108.800 -0.033 0.000 2.491 31 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 31 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 31 G C 1.595 176.478 174.900 -0.028 0.000 1.180 31 G CA 0.897 45.985 45.100 -0.020 0.000 0.774 31 G HN 0.300 nan 8.290 nan 0.000 0.562 32 L N 1.025 122.229 121.223 -0.032 0.000 2.027 32 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 32 L C 3.013 179.828 176.870 -0.092 0.000 1.074 32 L CA 2.363 57.184 54.840 -0.032 0.000 0.745 32 L CB -0.716 41.343 42.059 -0.000 0.000 0.898 32 L HN 0.200 nan 8.230 nan 0.000 0.433 33 S N 0.079 115.671 115.700 -0.179 0.000 2.377 33 S HA -0.265 4.204 4.470 -0.001 0.000 0.224 33 S C 1.603 176.115 174.600 -0.148 0.000 1.042 33 S CA 1.670 59.718 58.200 -0.253 0.000 1.086 33 S CB -0.768 62.257 63.200 -0.292 0.000 0.995 33 S HN 0.561 nan 8.310 nan 0.000 0.428 34 D N 1.313 121.651 120.400 -0.103 0.000 2.154 34 D HA -0.101 4.538 4.640 -0.001 0.000 0.190 34 D C 2.256 178.527 176.300 -0.049 0.000 1.003 34 D CA 1.576 55.536 54.000 -0.067 0.000 0.849 34 D CB -0.742 40.031 40.800 -0.046 0.000 0.942 34 D HN 0.331 nan 8.370 nan 0.000 0.446 35 S N 0.278 115.955 115.700 -0.037 0.000 2.356 35 S HA -0.132 4.338 4.470 -0.001 0.000 0.223 35 S C 1.935 176.522 174.600 -0.021 0.000 1.032 35 S CA 0.413 58.602 58.200 -0.019 0.000 1.005 35 S CB -0.293 62.905 63.200 -0.004 0.000 0.867 35 S HN 0.104 nan 8.310 nan 0.000 0.449 36 L N 2.423 123.628 121.223 -0.030 0.000 2.042 36 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 36 L C 1.834 178.690 176.870 -0.024 0.000 1.076 36 L CA 1.610 56.440 54.840 -0.017 0.000 0.749 36 L CB -1.332 40.720 42.059 -0.012 0.000 0.893 36 L HN 0.350 nan 8.230 nan 0.000 0.432 37 N N -1.172 117.500 118.700 -0.046 0.000 2.106 37 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 37 N C 1.781 177.274 175.510 -0.027 0.000 1.029 37 N CA 0.845 53.870 53.050 -0.042 0.000 0.848 37 N CB -0.087 38.364 38.487 -0.061 0.000 1.007 37 N HN 0.264 nan 8.380 nan 0.000 0.423 38 R N 0.456 120.941 120.500 -0.025 0.000 2.152 38 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 38 R C 2.118 178.412 176.300 -0.010 0.000 1.117 38 R CA 0.950 57.040 56.100 -0.016 0.000 0.981 38 R CB -0.100 30.192 30.300 -0.013 0.000 0.870 38 R HN 0.346 nan 8.270 nan 0.000 0.451 39 M N -0.819 118.775 119.600 -0.010 0.000 2.357 39 M HA 0.083 4.562 4.480 -0.001 0.000 0.266 39 M C 1.006 177.303 176.300 -0.006 0.000 1.095 39 M CA 1.461 56.757 55.300 -0.007 0.000 1.156 39 M CB 0.451 33.047 32.600 -0.007 0.000 1.365 39 M HN 0.331 nan 8.290 nan 0.000 0.447 40 G N 0.186 108.981 108.800 -0.007 0.000 2.212 40 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.267 40 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.267 40 G C 0.582 175.478 174.900 -0.006 0.000 1.002 40 G CA 0.935 46.031 45.100 -0.006 0.000 0.729 40 G HN 0.495 nan 8.290 nan 0.000 0.517 41 T N -0.526 114.025 114.554 -0.006 0.000 3.056 41 T HA 0.353 4.702 4.350 -0.001 0.000 0.241 41 T C 1.183 175.874 174.700 -0.014 0.000 1.006 41 T CA 0.499 62.593 62.100 -0.009 0.000 1.115 41 T CB 0.414 69.277 68.868 -0.008 0.000 0.939 41 T HN 0.318 nan 8.240 nan 0.000 0.462 42 I N 2.106 122.670 120.570 -0.010 0.000 2.365 42 I HA 0.266 4.436 4.170 -0.001 0.000 0.291 42 I C 0.199 176.313 176.117 -0.004 0.000 1.004 42 I CA -0.550 60.740 61.300 -0.015 0.000 1.311 42 I CB 1.462 39.459 38.000 -0.005 0.000 1.401 42 I HN 0.117 nan 8.210 nan 0.000 0.491 43 E N 6.638 126.811 120.200 -0.044 0.000 2.227 43 E HA 0.056 4.405 4.350 -0.001 0.000 0.282 43 E C -1.230 175.344 176.600 -0.043 0.000 1.015 43 E CA -0.680 55.692 56.400 -0.048 0.000 0.823 43 E CB 1.097 30.729 29.700 -0.113 0.000 1.081 43 E HN 0.553 nan 8.360 nan 0.000 0.396 44 W N 7.846 129.052 121.300 -0.157 0.000 2.342 44 W HA 0.178 4.838 4.660 -0.001 0.000 0.310 44 W C -1.219 175.178 176.519 -0.202 0.000 1.128 44 W CA -0.873 56.377 57.345 -0.158 0.000 1.322 44 W CB 0.891 30.299 29.460 -0.087 0.000 1.251 44 W HN 0.457 nan 8.180 nan 0.000 0.439 45 M N 6.272 125.436 119.600 -0.726 0.000 2.435 45 M HA 0.023 4.502 4.480 -0.001 0.000 0.344 45 M C 0.502 176.432 176.300 -0.617 0.000 1.329 45 M CA -0.108 54.779 55.300 -0.688 0.000 1.320 45 M CB -0.013 31.846 32.600 -1.235 0.000 1.309 45 M HN 0.358 nan 8.290 nan 0.000 0.451 46 S N 3.275 118.786 115.700 -0.315 0.000 2.488 46 S HA 0.371 4.840 4.470 -0.001 0.000 0.278 46 S C 0.522 175.136 174.600 0.024 0.000 1.259 46 S CA -0.288 57.872 58.200 -0.067 0.000 1.061 46 S CB 0.338 63.685 63.200 0.245 0.000 0.910 46 S HN 0.750 nan 8.310 nan 0.000 0.491 47 T N 3.106 117.697 114.554 0.061 0.000 2.889 47 T HA 0.577 4.926 4.350 -0.001 0.000 0.278 47 T C 0.924 175.692 174.700 0.115 0.000 0.995 47 T CA -0.963 61.204 62.100 0.112 0.000 0.966 47 T CB 0.854 69.808 68.868 0.142 0.000 1.237 47 T HN 0.525 nan 8.240 nan 0.000 0.591 48 R N -0.621 119.948 120.500 0.115 0.000 2.206 48 R HA 0.249 4.588 4.340 -0.001 0.000 0.198 48 R C 0.388 176.764 176.300 0.127 0.000 0.986 48 R CA 0.439 56.605 56.100 0.110 0.000 1.029 48 R CB -0.532 29.825 30.300 0.094 0.000 0.966 48 R HN 0.757 nan 8.270 nan 0.000 0.487 49 H N 0.177 119.265 119.070 0.030 0.000 2.679 49 H HA 0.224 4.780 4.556 -0.001 0.000 0.360 49 H C -0.079 175.266 175.328 0.028 0.000 1.105 49 H CA -0.230 55.808 56.048 -0.017 0.000 1.196 49 H CB 1.962 31.657 29.762 -0.112 0.000 1.636 49 H HN -0.183 nan 8.280 nan 0.000 0.531 50 E N 2.365 122.668 120.200 0.172 0.000 2.204 50 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 50 E C 1.693 178.442 176.600 0.248 0.000 0.989 50 E CA 1.082 57.611 56.400 0.216 0.000 0.824 50 E CB 0.264 30.094 29.700 0.217 0.000 0.756 50 E HN 0.742 nan 8.360 nan 0.000 0.477 51 E N 0.412 120.861 120.200 0.415 0.000 2.114 51 E HA -0.240 4.109 4.350 -0.001 0.000 0.199 51 E C 1.789 178.497 176.600 0.180 0.000 1.008 51 E CA 1.529 58.054 56.400 0.208 0.000 0.810 51 E CB 0.057 29.773 29.700 0.026 0.000 0.739 51 E HN 0.120 nan 8.360 nan 0.000 0.456 52 V N 0.958 120.976 119.914 0.173 0.000 2.427 52 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 52 V C 2.429 178.543 176.094 0.034 0.000 1.051 52 V CA 1.570 63.949 62.300 0.131 0.000 1.048 52 V CB -0.714 31.146 31.823 0.062 0.000 0.666 52 V HN 0.477 nan 8.190 nan 0.000 0.456 53 A N 0.246 123.097 122.820 0.050 0.000 1.892 53 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 53 A C 2.448 179.949 177.584 -0.137 0.000 1.188 53 A CA 2.398 54.438 52.037 0.006 0.000 0.631 53 A CB -0.848 18.203 19.000 0.084 0.000 0.822 53 A HN 0.576 nan 8.150 nan 0.000 0.447 54 A N -1.181 121.588 122.820 -0.085 0.000 1.858 54 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 54 A C 1.958 179.411 177.584 -0.218 0.000 1.190 54 A CA 1.632 53.569 52.037 -0.166 0.000 0.617 54 A CB -0.852 18.042 19.000 -0.178 0.000 0.827 54 A HN 0.438 nan 8.150 nan 0.000 0.443 55 F N 0.309 120.148 119.950 -0.186 0.000 2.063 55 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 55 F C 2.859 178.462 175.800 -0.329 0.000 1.109 55 F CA 1.295 59.170 58.000 -0.208 0.000 1.212 55 F CB -0.838 38.059 39.000 -0.172 0.000 0.973 55 F HN 0.275 nan 8.300 nan 0.000 0.480 56 A N -0.145 122.489 122.820 -0.311 0.000 1.865 56 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 56 A C 2.449 179.546 177.584 -0.811 0.000 1.191 56 A CA 2.280 53.862 52.037 -0.760 0.000 0.623 56 A CB -1.534 16.549 19.000 -1.529 0.000 0.826 56 A HN 0.366 nan 8.150 nan 0.000 0.444 57 A N -0.579 121.711 122.820 -0.884 0.000 1.903 57 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 57 A C 2.488 179.946 177.584 -0.210 0.000 1.191 57 A CA 2.439 54.207 52.037 -0.449 0.000 0.638 57 A CB -1.625 17.243 19.000 -0.220 0.000 0.823 57 A HN 0.903 nan 8.150 nan 0.000 0.451 58 G N -0.730 107.955 108.800 -0.192 0.000 2.459 58 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.217 58 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.217 58 G C 1.804 176.661 174.900 -0.072 0.000 1.183 58 G CA 1.792 46.829 45.100 -0.105 0.000 0.776 58 G HN 0.943 nan 8.290 nan 0.000 0.552 59 A N 0.648 123.410 122.820 -0.096 0.000 1.902 59 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 59 A C 2.180 179.741 177.584 -0.039 0.000 1.181 59 A CA 2.111 54.110 52.037 -0.063 0.000 0.623 59 A CB -0.528 18.418 19.000 -0.090 0.000 0.818 59 A HN 0.537 nan 8.150 nan 0.000 0.443 60 E N -0.008 120.157 120.200 -0.059 0.000 2.058 60 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 60 E C 2.103 178.728 176.600 0.040 0.000 0.997 60 E CA 1.248 57.668 56.400 0.034 0.000 0.801 60 E CB -0.304 29.478 29.700 0.136 0.000 0.746 60 E HN 0.521 nan 8.360 nan 0.000 0.450 61 A N 0.630 123.462 122.820 0.020 0.000 1.933 61 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 61 A C 2.128 179.737 177.584 0.042 0.000 1.175 61 A CA 1.788 53.843 52.037 0.030 0.000 0.628 61 A CB -0.644 18.366 19.000 0.016 0.000 0.814 61 A HN 0.372 nan 8.150 nan 0.000 0.444 62 Q N -0.133 119.689 119.800 0.037 0.000 2.084 62 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 62 Q C 1.855 177.898 176.000 0.072 0.000 0.978 62 Q CA 1.728 57.568 55.803 0.061 0.000 0.844 62 Q CB -0.367 28.404 28.738 0.056 0.000 0.898 62 Q HN 0.659 nan 8.270 nan 0.000 0.426 63 L N -0.224 121.032 121.223 0.055 0.000 2.023 63 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 63 L C 2.587 179.490 176.870 0.055 0.000 1.073 63 L CA 1.327 56.200 54.840 0.055 0.000 0.745 63 L CB -0.711 41.371 42.059 0.040 0.000 0.900 63 L HN 0.356 nan 8.230 nan 0.000 0.435 64 S N -0.230 115.501 115.700 0.052 0.000 2.423 64 S HA -0.056 4.413 4.470 -0.001 0.000 0.231 64 S C 1.725 176.356 174.600 0.051 0.000 1.014 64 S CA 0.751 58.980 58.200 0.049 0.000 0.965 64 S CB -0.328 62.901 63.200 0.049 0.000 0.785 64 S HN 0.584 nan 8.310 nan 0.000 0.495 65 G N 0.671 109.506 108.800 0.057 0.000 2.155 65 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.257 65 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.257 65 G C -0.171 174.764 174.900 0.058 0.000 0.983 65 G CA 0.581 45.717 45.100 0.060 0.000 0.676 65 G HN 0.597 nan 8.290 nan 0.000 0.528 66 E N -0.954 119.277 120.200 0.052 0.000 2.299 66 E HA 0.562 4.911 4.350 -0.001 0.000 0.265 66 E C 0.192 176.810 176.600 0.030 0.000 0.911 66 E CA -1.345 55.085 56.400 0.049 0.000 0.789 66 E CB 1.721 31.450 29.700 0.048 0.000 1.246 66 E HN 0.302 nan 8.360 nan 0.000 0.427 67 L N 1.527 122.752 121.223 0.003 0.000 2.578 67 L HA 0.190 4.529 4.340 -0.001 0.000 0.279 67 L C -0.589 176.267 176.870 -0.024 0.000 1.227 67 L CA 0.578 55.396 54.840 -0.036 0.000 0.900 67 L CB -0.092 41.890 42.059 -0.129 0.000 1.144 67 L HN 0.591 nan 8.230 nan 0.000 0.496 68 A N 4.844 127.659 122.820 -0.008 0.000 2.413 68 A HA 0.859 5.178 4.320 -0.001 0.000 0.307 68 A C -1.274 176.320 177.584 0.018 0.000 1.087 68 A CA -0.589 51.467 52.037 0.031 0.000 0.750 68 A CB 1.797 20.834 19.000 0.062 0.000 1.296 68 A HN 0.584 nan 8.150 nan 0.000 0.423 69 V N 0.191 120.144 119.914 0.065 0.000 2.789 69 V HA 0.632 4.751 4.120 -0.001 0.000 0.311 69 V C -0.104 176.047 176.094 0.094 0.000 1.073 69 V CA -0.473 61.848 62.300 0.035 0.000 0.921 69 V CB 1.320 33.143 31.823 0.000 0.000 1.009 69 V HN 1.541 nan 8.190 nan 0.000 0.426 70 C N 1.874 121.192 119.300 0.031 0.000 3.154 70 C HA 1.074 5.534 4.460 -0.001 0.000 0.312 70 C C -0.189 174.802 174.990 0.002 0.000 1.349 70 C CA -0.466 58.568 59.018 0.027 0.000 1.518 70 C CB 1.125 28.869 27.740 0.007 0.000 1.934 70 C HN 1.547 nan 8.230 nan 0.000 0.462 71 A N 0.198 123.030 122.820 0.019 0.000 2.606 71 A HA 1.020 5.339 4.320 -0.001 0.000 0.293 71 A C -0.512 177.152 177.584 0.134 0.000 1.082 71 A CA 0.219 52.312 52.037 0.092 0.000 0.685 71 A CB 1.321 20.456 19.000 0.224 0.000 1.284 71 A HN 2.574 nan 8.150 nan 0.000 0.408 72 G N -0.001 108.880 108.800 0.135 0.000 2.696 72 G HA2 0.663 4.622 3.960 -0.001 0.000 0.295 72 G HA3 0.663 4.622 3.960 -0.001 0.000 0.295 72 G C -0.036 174.944 174.900 0.134 0.000 1.398 72 G CA 0.291 45.478 45.100 0.146 0.000 0.920 72 G HN 1.765 nan 8.290 nan 0.000 0.492 73 S N -0.968 114.807 115.700 0.126 0.000 2.612 73 S HA 0.326 4.795 4.470 -0.001 0.000 0.253 73 S C 1.256 175.904 174.600 0.080 0.000 1.346 73 S CA 0.148 58.405 58.200 0.095 0.000 0.976 73 S CB 0.004 63.249 63.200 0.076 0.000 0.949 73 S HN 1.770 nan 8.310 nan 0.000 0.584 74 C N 0.372 119.720 119.300 0.080 0.000 2.700 74 C HA 0.708 5.167 4.460 -0.001 0.000 0.397 74 C C 1.849 176.859 174.990 0.035 0.000 1.301 74 C CA 0.099 59.176 59.018 0.097 0.000 2.219 74 C CB -0.924 26.883 27.740 0.111 0.000 2.699 74 C HN 2.026 nan 8.230 nan 0.000 0.669 75 G N 3.496 112.323 108.800 0.045 0.000 2.574 75 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.301 75 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.301 75 G C -1.417 173.440 174.900 -0.072 0.000 1.166 75 G CA 0.488 45.566 45.100 -0.038 0.000 0.971 75 G HN 0.582 nan 8.290 nan 0.000 0.542 76 P HA 0.069 nan 4.420 nan 0.000 0.221 76 P C 2.052 179.167 177.300 -0.309 0.000 1.150 76 P CA 2.270 65.210 63.100 -0.266 0.000 0.800 76 P CB -0.596 30.919 31.700 -0.308 0.000 0.787 77 G N 1.772 110.483 108.800 -0.149 0.000 2.679 77 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.217 77 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.217 77 G C 1.363 176.288 174.900 0.041 0.000 1.267 77 G CA 1.674 46.750 45.100 -0.040 0.000 0.799 77 G HN 0.410 nan 8.290 nan 0.000 0.606 78 N N 0.381 119.133 118.700 0.086 0.000 2.309 78 N HA 0.009 4.748 4.740 -0.001 0.000 0.182 78 N C 1.934 177.618 175.510 0.291 0.000 1.018 78 N CA 1.240 54.387 53.050 0.161 0.000 0.876 78 N CB -0.468 38.112 38.487 0.154 0.000 0.972 78 N HN 0.309 nan 8.380 nan 0.000 0.434 79 L N 0.615 121.951 121.223 0.189 0.000 2.131 79 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 79 L C 1.847 178.865 176.870 0.247 0.000 1.092 79 L CA 1.741 56.680 54.840 0.164 0.000 0.759 79 L CB -0.948 41.117 42.059 0.009 0.000 0.903 79 L HN 0.357 nan 8.230 nan 0.000 0.435 80 H N -1.498 117.658 119.070 0.143 0.000 2.518 80 H HA -0.089 4.466 4.556 -0.001 0.000 0.289 80 H C 2.067 177.524 175.328 0.216 0.000 1.051 80 H CA 0.833 56.993 56.048 0.186 0.000 1.280 80 H CB 0.120 29.910 29.762 0.046 0.000 1.380 80 H HN 0.354 nan 8.280 nan 0.000 0.566 81 L N 0.016 121.422 121.223 0.305 0.000 2.217 81 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 81 L C 2.377 179.358 176.870 0.185 0.000 1.107 81 L CA 0.412 55.362 54.840 0.185 0.000 0.783 81 L CB -0.165 41.946 42.059 0.086 0.000 0.919 81 L HN 0.342 nan 8.230 nan 0.000 0.442 82 I N 0.747 121.509 120.570 0.320 0.000 2.087 82 I HA -0.420 3.749 4.170 -0.001 0.000 0.240 82 I C 2.422 178.688 176.117 0.248 0.000 1.054 82 I CA 1.976 63.497 61.300 0.368 0.000 1.311 82 I CB -0.029 38.122 38.000 0.252 0.000 1.024 82 I HN 0.400 nan 8.210 nan 0.000 0.402 83 N N 0.750 119.526 118.700 0.127 0.000 2.094 83 N HA -0.167 4.572 4.740 -0.001 0.000 0.191 83 N C 1.784 177.160 175.510 -0.224 0.000 1.023 83 N CA 1.986 55.054 53.050 0.030 0.000 0.857 83 N CB -0.600 37.926 38.487 0.066 0.000 1.013 83 N HN 0.451 nan 8.380 nan 0.000 0.426 84 G N 0.429 108.992 108.800 -0.395 0.000 2.418 84 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 84 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 84 G C 1.578 176.174 174.900 -0.506 0.000 1.158 84 G CA 0.721 45.307 45.100 -0.857 0.000 0.771 84 G HN 0.337 nan 8.290 nan 0.000 0.545 85 L N -0.824 120.250 121.223 -0.248 0.000 2.083 85 L HA -0.023 4.317 4.340 -0.001 0.000 0.209 85 L C 2.688 179.403 176.870 -0.258 0.000 1.083 85 L CA 0.746 55.453 54.840 -0.222 0.000 0.752 85 L CB -0.440 41.514 42.059 -0.175 0.000 0.899 85 L HN 0.131 nan 8.230 nan 0.000 0.433 86 F N 0.633 120.375 119.950 -0.347 0.000 2.091 86 F HA -0.309 4.217 4.527 -0.001 0.000 0.299 86 F C 2.362 177.875 175.800 -0.479 0.000 1.103 86 F CA 2.071 59.777 58.000 -0.490 0.000 1.228 86 F CB -0.370 38.060 39.000 -0.951 0.000 0.984 86 F HN 0.173 nan 8.300 nan 0.000 0.477 87 D N -0.645 119.564 120.400 -0.318 0.000 2.117 87 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 87 D C 2.233 178.448 176.300 -0.141 0.000 0.987 87 D CA 1.550 55.457 54.000 -0.155 0.000 0.829 87 D CB -0.323 40.365 40.800 -0.186 0.000 0.961 87 D HN 0.247 nan 8.370 nan 0.000 0.460 88 C N -0.428 118.760 119.300 -0.187 0.000 2.413 88 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 88 C C 2.528 177.456 174.990 -0.103 0.000 1.228 88 C CA 0.976 59.916 59.018 -0.130 0.000 1.731 88 C CB -1.462 26.195 27.740 -0.138 0.000 2.042 88 C HN 0.496 nan 8.230 nan 0.000 0.468 89 H N 1.214 120.136 119.070 -0.246 0.000 2.290 89 H HA -0.075 4.480 4.556 -0.001 0.000 0.298 89 H C 2.411 177.581 175.328 -0.262 0.000 1.087 89 H CA 1.695 57.581 56.048 -0.270 0.000 1.291 89 H CB -0.170 29.378 29.762 -0.358 0.000 1.369 89 H HN 0.230 nan 8.280 nan 0.000 0.492 90 R N 0.267 120.624 120.500 -0.238 0.000 2.193 90 R HA -0.046 4.293 4.340 -0.001 0.000 0.229 90 R C 0.987 176.943 176.300 -0.574 0.000 1.110 90 R CA 0.883 56.792 56.100 -0.318 0.000 0.988 90 R CB -0.324 29.942 30.300 -0.057 0.000 0.871 90 R HN 0.437 nan 8.270 nan 0.000 0.458 91 N N 0.302 118.767 118.700 -0.391 0.000 2.336 91 N HA -0.020 4.719 4.740 -0.001 0.000 0.189 91 N C -0.536 174.831 175.510 -0.238 0.000 1.113 91 N CA 0.128 53.002 53.050 -0.293 0.000 0.858 91 N CB -0.140 38.298 38.487 -0.082 0.000 0.970 91 N HN 0.387 nan 8.380 nan 0.000 0.471 92 H N -2.116 116.924 119.070 -0.050 0.000 2.839 92 H HA -0.119 4.436 4.556 -0.001 0.000 0.298 92 H C -0.298 175.039 175.328 0.014 0.000 1.224 92 H CA 0.371 56.398 56.048 -0.035 0.000 1.144 92 H CB -2.095 27.666 29.762 -0.003 0.000 1.372 92 H HN 0.067 nan 8.280 nan 0.000 0.408 93 V N -2.032 117.921 119.914 0.065 0.000 2.581 93 V HA 0.618 4.738 4.120 -0.001 0.000 0.303 93 V C -2.269 173.860 176.094 0.060 0.000 1.041 93 V CA -2.560 59.778 62.300 0.064 0.000 0.907 93 V CB 2.323 34.165 31.823 0.031 0.000 0.994 93 V HN -0.034 nan 8.190 nan 0.000 0.442 94 P HA 0.294 nan 4.420 nan 0.000 0.274 94 P C -0.762 176.548 177.300 0.017 0.000 1.291 94 P CA 0.108 63.243 63.100 0.059 0.000 0.815 94 P CB 1.126 32.859 31.700 0.055 0.000 0.897 95 V N 5.722 125.638 119.914 0.003 0.000 2.569 95 V HA 0.207 4.327 4.120 -0.001 0.000 0.301 95 V C -0.056 176.007 176.094 -0.050 0.000 1.044 95 V CA -0.863 61.417 62.300 -0.034 0.000 0.874 95 V CB 2.193 33.978 31.823 -0.063 0.000 1.002 95 V HN 0.357 nan 8.190 nan 0.000 0.424 96 L N 5.119 126.307 121.223 -0.060 0.000 2.276 96 L HA 0.861 5.200 4.340 -0.001 0.000 0.286 96 L C 0.302 177.122 176.870 -0.083 0.000 1.061 96 L CA 0.142 54.939 54.840 -0.070 0.000 0.807 96 L CB 1.142 43.152 42.059 -0.081 0.000 1.177 96 L HN 0.767 nan 8.230 nan 0.000 0.429 97 A N 6.782 129.530 122.820 -0.121 0.000 2.287 97 A HA 0.623 4.942 4.320 -0.001 0.000 0.317 97 A C -0.499 177.006 177.584 -0.132 0.000 1.220 97 A CA -0.499 51.443 52.037 -0.157 0.000 0.835 97 A CB 0.220 19.044 19.000 -0.293 0.000 1.180 97 A HN 0.708 nan 8.150 nan 0.000 0.500 98 I N 2.882 123.413 120.570 -0.065 0.000 2.301 98 I HA 0.344 4.514 4.170 -0.001 0.000 0.292 98 I C 0.661 176.765 176.117 -0.022 0.000 1.046 98 I CA -0.019 61.269 61.300 -0.020 0.000 1.282 98 I CB 1.368 39.391 38.000 0.038 0.000 1.409 98 I HN 0.695 nan 8.210 nan 0.000 0.484 99 A N 6.367 129.160 122.820 -0.047 0.000 2.322 99 A HA 0.722 5.041 4.320 -0.001 0.000 0.327 99 A C 0.458 178.068 177.584 0.044 0.000 1.394 99 A CA -0.490 51.534 52.037 -0.021 0.000 0.921 99 A CB 0.385 19.342 19.000 -0.071 0.000 1.153 99 A HN 0.789 nan 8.150 nan 0.000 0.523 100 A N 2.192 125.059 122.820 0.079 0.000 2.466 100 A HA 0.489 4.808 4.320 -0.001 0.000 0.238 100 A C 0.142 177.825 177.584 0.164 0.000 1.074 100 A CA 0.361 52.462 52.037 0.108 0.000 0.774 100 A CB -0.010 19.048 19.000 0.096 0.000 1.015 100 A HN 1.035 nan 8.150 nan 0.000 0.498 101 H N -0.097 118.990 119.070 0.028 0.000 2.946 101 H HA 0.562 5.117 4.556 -0.001 0.000 0.365 101 H C 0.009 175.348 175.328 0.020 0.000 1.197 101 H CA -0.826 55.232 56.048 0.016 0.000 1.131 101 H CB 1.007 30.772 29.762 0.004 0.000 1.849 101 H HN 0.751 nan 8.280 nan 0.000 0.555 102 I N 0.797 121.229 120.570 -0.231 0.000 2.993 102 I HA 0.294 4.463 4.170 -0.001 0.000 0.286 102 I C -2.032 173.912 176.117 -0.289 0.000 1.215 102 I CA -1.794 59.389 61.300 -0.195 0.000 1.393 102 I CB 0.155 38.085 38.000 -0.117 0.000 1.371 102 I HN 0.344 nan 8.210 nan 0.000 0.602 103 P HA 0.011 nan 4.420 nan 0.000 0.263 103 P C 0.435 177.591 177.300 -0.240 0.000 1.195 103 P CA 0.144 63.131 63.100 -0.188 0.000 0.762 103 P CB 0.926 32.511 31.700 -0.191 0.000 0.799 104 S N 3.328 118.925 115.700 -0.172 0.000 2.401 104 S HA -0.271 4.198 4.470 -0.001 0.000 0.236 104 S C 2.081 176.589 174.600 -0.152 0.000 1.058 104 S CA 2.564 60.679 58.200 -0.141 0.000 1.151 104 S CB -1.290 61.863 63.200 -0.079 0.000 1.049 104 S HN 0.774 nan 8.310 nan 0.000 0.432 105 S N 1.782 117.393 115.700 -0.149 0.000 2.392 105 S HA -0.206 4.263 4.470 -0.001 0.000 0.232 105 S C 1.480 175.973 174.600 -0.179 0.000 1.041 105 S CA 1.391 59.506 58.200 -0.142 0.000 1.026 105 S CB -0.525 62.593 63.200 -0.138 0.000 0.845 105 S HN 0.448 nan 8.310 nan 0.000 0.465 106 E N 1.001 121.026 120.200 -0.293 0.000 2.435 106 E HA 0.302 4.651 4.350 -0.001 0.000 0.195 106 E C 0.630 177.126 176.600 -0.174 0.000 1.029 106 E CA -0.178 56.012 56.400 -0.349 0.000 0.865 106 E CB -0.402 28.742 29.700 -0.926 0.000 0.833 106 E HN 0.649 nan 8.360 nan 0.000 0.510 107 I N 1.046 121.519 120.570 -0.162 0.000 2.826 107 I HA -0.088 4.082 4.170 -0.001 0.000 0.295 107 I C 1.445 177.551 176.117 -0.017 0.000 1.213 107 I CA 1.350 62.592 61.300 -0.098 0.000 1.436 107 I CB 0.259 38.199 38.000 -0.100 0.000 1.348 107 I HN 0.281 nan 8.210 nan 0.000 0.570 108 G N 3.962 112.785 108.800 0.039 0.000 2.175 108 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.244 108 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.244 108 G C 0.608 175.550 174.900 0.069 0.000 0.982 108 G CA 0.390 45.536 45.100 0.077 0.000 0.641 108 G HN 0.788 nan 8.290 nan 0.000 0.527 109 S N -0.854 114.889 115.700 0.072 0.000 2.666 109 S HA 0.495 4.964 4.470 -0.001 0.000 0.239 109 S C 1.650 176.316 174.600 0.110 0.000 1.031 109 S CA 1.089 59.337 58.200 0.079 0.000 1.015 109 S CB 0.796 64.037 63.200 0.068 0.000 0.981 109 S HN 2.264 nan 8.310 nan 0.000 0.547 110 G N 1.360 110.233 108.800 0.121 0.000 2.256 110 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.272 110 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.272 110 G C -0.259 174.730 174.900 0.148 0.000 1.076 110 G CA 0.064 45.232 45.100 0.114 0.000 0.882 110 G HN 0.659 nan 8.290 nan 0.000 0.497 111 Y N -0.327 119.991 120.300 0.030 0.000 2.385 111 Y HA 0.500 5.049 4.550 -0.001 0.000 0.346 111 Y C 0.933 176.883 175.900 0.084 0.000 1.270 111 Y CA -1.060 57.074 58.100 0.055 0.000 1.472 111 Y CB 0.250 38.727 38.460 0.028 0.000 1.354 111 Y HN 0.431 nan 8.280 nan 0.000 0.611 112 F N 4.960 124.462 119.950 -0.747 0.000 2.580 112 F HA -0.029 4.497 4.527 -0.002 0.000 0.398 112 F C 0.786 176.437 175.800 -0.250 0.000 1.023 112 F CA 0.946 58.619 58.000 -0.546 0.000 1.188 112 F CB -0.062 38.491 39.000 -0.745 0.000 1.005 112 F HN 0.774 nan 8.300 nan 0.000 0.546 113 Q N 1.176 120.583 119.800 -0.656 0.000 2.429 113 Q HA -0.299 4.040 4.340 -0.001 0.000 0.232 113 Q C 0.116 176.022 176.000 -0.156 0.000 0.724 113 Q CA 1.208 56.718 55.803 -0.489 0.000 1.287 113 Q CB -1.400 26.993 28.738 -0.574 0.000 1.429 113 Q HN 0.858 nan 8.270 nan 0.000 0.721 114 E N 1.652 121.818 120.200 -0.058 0.000 2.415 114 E HA 0.131 4.480 4.350 -0.001 0.000 0.260 114 E C 0.243 176.858 176.600 0.026 0.000 1.016 114 E CA 1.006 57.419 56.400 0.022 0.000 0.924 114 E CB 0.549 30.287 29.700 0.063 0.000 0.961 114 E HN 0.276 nan 8.360 nan 0.000 0.459 115 T N 1.141 115.723 114.554 0.048 0.000 2.831 115 T HA 0.327 4.676 4.350 -0.001 0.000 0.287 115 T C -0.273 174.419 174.700 -0.012 0.000 1.070 115 T CA -0.875 61.261 62.100 0.061 0.000 1.010 115 T CB 1.284 70.163 68.868 0.019 0.000 1.264 115 T HN 0.490 nan 8.240 nan 0.000 0.532 116 H N 0.780 119.841 119.070 -0.015 0.000 2.348 116 H HA 0.274 4.829 4.556 -0.001 0.000 0.232 116 H C -2.126 173.128 175.328 -0.123 0.000 1.419 116 H CA -1.605 54.408 56.048 -0.058 0.000 1.416 116 H CB 1.071 30.817 29.762 -0.027 0.000 1.510 116 H HN 0.456 nan 8.280 nan 0.000 0.507 117 P HA -0.226 nan 4.420 nan 0.000 0.216 117 P C 1.428 178.776 177.300 0.079 0.000 1.153 117 P CA 1.399 64.513 63.100 0.023 0.000 0.858 117 P CB 0.430 32.172 31.700 0.069 0.000 0.789 118 Q N -0.110 119.680 119.800 -0.016 0.000 2.197 118 Q HA -0.241 4.099 4.340 -0.001 0.000 0.211 118 Q C 1.957 177.959 176.000 0.004 0.000 0.993 118 Q CA 1.937 57.737 55.803 -0.005 0.000 0.883 118 Q CB -1.012 27.714 28.738 -0.020 0.000 0.916 118 Q HN 0.446 nan 8.270 nan 0.000 0.418 119 E N -0.093 120.109 120.200 0.003 0.000 2.057 119 E HA 0.034 4.383 4.350 -0.001 0.000 0.190 119 E C 1.908 178.462 176.600 -0.076 0.000 0.969 119 E CA 0.300 56.683 56.400 -0.029 0.000 0.812 119 E CB -0.072 29.609 29.700 -0.031 0.000 0.777 119 E HN 0.169 nan 8.360 nan 0.000 0.455 120 L N 0.121 121.250 121.223 -0.156 0.000 2.034 120 L HA -0.235 4.104 4.340 -0.001 0.000 0.217 120 L C 1.732 178.372 176.870 -0.382 0.000 1.077 120 L CA 1.343 55.983 54.840 -0.334 0.000 0.769 120 L CB -0.322 41.386 42.059 -0.585 0.000 0.890 120 L HN 0.170 nan 8.230 nan 0.000 0.435 121 F N -1.372 118.535 119.950 -0.072 0.000 2.773 121 F HA 0.067 4.593 4.527 -0.002 0.000 0.304 121 F C 2.133 177.815 175.800 -0.196 0.000 1.129 121 F CA -0.168 57.745 58.000 -0.145 0.000 1.378 121 F CB -0.367 38.536 39.000 -0.160 0.000 1.095 121 F HN -0.120 nan 8.300 nan 0.000 0.565 122 R N 0.832 121.318 120.500 -0.023 0.000 2.113 122 R HA -0.242 4.097 4.340 -0.001 0.000 0.244 122 R C 2.123 178.359 176.300 -0.107 0.000 1.142 122 R CA 1.716 57.781 56.100 -0.058 0.000 0.953 122 R CB -0.799 29.477 30.300 -0.040 0.000 0.860 122 R HN 0.415 nan 8.270 nan 0.000 0.438 123 E N 0.050 120.188 120.200 -0.104 0.000 2.107 123 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 123 E C 1.129 177.498 176.600 -0.385 0.000 0.982 123 E CA 1.262 57.597 56.400 -0.109 0.000 0.809 123 E CB 0.079 29.838 29.700 0.099 0.000 0.756 123 E HN 0.488 nan 8.360 nan 0.000 0.459 124 C N 1.183 120.027 119.300 -0.760 0.000 2.377 124 C HA 0.449 4.908 4.460 -0.001 0.000 0.341 124 C C 0.573 174.945 174.990 -1.030 0.000 1.304 124 C CA -0.453 57.909 59.018 -1.093 0.000 1.690 124 C CB -2.003 24.810 27.740 -1.545 0.000 1.808 124 C HN 0.199 nan 8.230 nan 0.000 0.592 125 S N -2.124 113.011 115.700 -0.942 0.000 2.596 125 S HA 0.460 4.929 4.470 -0.001 0.000 0.270 125 S C -0.316 173.999 174.600 -0.475 0.000 1.155 125 S CA -0.516 57.177 58.200 -0.846 0.000 0.827 125 S CB 0.594 63.581 63.200 -0.354 0.000 1.130 125 S HN 0.496 nan 8.310 nan 0.000 0.467 126 H N -0.646 118.340 119.070 -0.140 0.000 2.563 126 H HA 0.347 4.902 4.556 -0.002 0.000 0.264 126 H C -0.769 174.642 175.328 0.139 0.000 0.957 126 H CA 0.644 56.741 56.048 0.082 0.000 1.173 126 H CB 0.361 30.215 29.762 0.152 0.000 1.420 126 H HN 0.581 nan 8.280 nan 0.000 0.551 127 Y N -0.316 120.017 120.300 0.054 0.000 2.409 127 Y HA 0.309 4.858 4.550 -0.002 0.000 0.321 127 Y C -1.985 173.907 175.900 -0.013 0.000 1.209 127 Y CA -1.546 56.574 58.100 0.032 0.000 1.086 127 Y CB 1.182 39.672 38.460 0.050 0.000 1.320 127 Y HN -0.027 nan 8.280 nan 0.000 0.440 128 C N 6.910 125.936 119.300 -0.456 0.000 2.789 128 C HA 0.684 5.143 4.460 -0.001 0.000 0.367 128 C C -1.750 173.010 174.990 -0.385 0.000 1.062 128 C CA -0.111 58.742 59.018 -0.275 0.000 1.297 128 C CB 0.246 27.916 27.740 -0.116 0.000 1.794 128 C HN 0.837 nan 8.230 nan 0.000 0.474 129 E N 2.640 122.659 120.200 -0.302 0.000 2.367 129 E HA 0.511 4.860 4.350 -0.001 0.000 0.273 129 E C -1.370 175.195 176.600 -0.057 0.000 0.903 129 E CA -0.631 55.646 56.400 -0.206 0.000 0.764 129 E CB 2.272 31.834 29.700 -0.229 0.000 1.252 129 E HN 0.688 nan 8.360 nan 0.000 0.446 130 L N 1.983 123.188 121.223 -0.030 0.000 2.272 130 L HA 0.321 4.660 4.340 -0.001 0.000 0.289 130 L C -0.911 175.981 176.870 0.038 0.000 1.032 130 L CA -0.572 54.274 54.840 0.011 0.000 0.810 130 L CB 1.212 43.285 42.059 0.023 0.000 1.205 130 L HN 0.231 nan 8.230 nan 0.000 0.422 131 V N 6.098 126.044 119.914 0.054 0.000 2.352 131 V HA 0.141 4.260 4.120 -0.001 0.000 0.253 131 V C 1.116 177.240 176.094 0.049 0.000 1.083 131 V CA 0.366 62.698 62.300 0.053 0.000 0.993 131 V CB -0.153 31.705 31.823 0.058 0.000 1.111 131 V HN 1.056 nan 8.190 nan 0.000 0.490 132 S N 2.502 118.225 115.700 0.039 0.000 2.371 132 S HA -0.017 4.452 4.470 -0.001 0.000 0.221 132 S C 1.080 175.689 174.600 0.015 0.000 1.036 132 S CA 0.735 58.953 58.200 0.030 0.000 0.965 132 S CB 0.159 63.375 63.200 0.026 0.000 0.845 132 S HN 0.697 nan 8.310 nan 0.000 0.475 133 S N 1.834 117.541 115.700 0.011 0.000 2.472 133 S HA 0.358 4.827 4.470 -0.001 0.000 0.303 133 S C -2.156 172.441 174.600 -0.006 0.000 1.099 133 S CA -1.903 56.297 58.200 0.000 0.000 1.077 133 S CB 1.543 64.742 63.200 -0.002 0.000 1.031 133 S HN -0.020 nan 8.310 nan 0.000 0.487 134 P HA -0.068 nan 4.420 nan 0.000 0.225 134 P C 0.879 178.145 177.300 -0.056 0.000 1.148 134 P CA 0.751 63.832 63.100 -0.032 0.000 0.779 134 P CB 0.177 31.857 31.700 -0.033 0.000 0.780 135 E N 0.550 120.725 120.200 -0.041 0.000 2.265 135 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 135 E C 1.980 178.554 176.600 -0.044 0.000 0.996 135 E CA 0.992 57.364 56.400 -0.047 0.000 0.832 135 E CB -0.268 29.416 29.700 -0.027 0.000 0.756 135 E HN 0.624 nan 8.360 nan 0.000 0.491 136 Q N -0.567 119.218 119.800 -0.025 0.000 2.356 136 Q HA 0.067 4.407 4.340 -0.001 0.000 0.205 136 Q C 1.946 177.947 176.000 0.002 0.000 0.901 136 Q CA -0.035 55.768 55.803 -0.000 0.000 0.938 136 Q CB -0.151 28.603 28.738 0.027 0.000 1.081 136 Q HN 0.057 nan 8.270 nan 0.000 0.517 137 I N 2.798 123.345 120.570 -0.039 0.000 2.264 137 I HA -0.123 4.047 4.170 -0.001 0.000 0.248 137 I C -0.981 175.139 176.117 0.004 0.000 1.111 137 I CA 0.665 61.952 61.300 -0.021 0.000 1.382 137 I CB -0.579 37.385 38.000 -0.060 0.000 1.060 137 I HN 0.068 nan 8.210 nan 0.000 0.418 138 P HA -0.180 nan 4.420 nan 0.000 0.215 138 P C 1.423 178.780 177.300 0.095 0.000 1.157 138 P CA 1.580 64.696 63.100 0.027 0.000 0.863 138 P CB -0.305 31.362 31.700 -0.056 0.000 0.787 139 Q N -0.582 119.251 119.800 0.054 0.000 2.137 139 Q HA -0.023 4.316 4.340 -0.001 0.000 0.198 139 Q C 2.131 178.168 176.000 0.062 0.000 0.960 139 Q CA 1.232 57.070 55.803 0.058 0.000 0.847 139 Q CB -1.731 27.035 28.738 0.047 0.000 0.915 139 Q HN 0.101 nan 8.270 nan 0.000 0.448 140 V N 1.906 121.878 119.914 0.097 0.000 2.287 140 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 140 V C 2.449 178.573 176.094 0.050 0.000 1.053 140 V CA 1.917 64.309 62.300 0.154 0.000 1.027 140 V CB -0.749 31.193 31.823 0.199 0.000 0.646 140 V HN 0.253 nan 8.190 nan 0.000 0.447 141 L N 0.709 121.985 121.223 0.087 0.000 2.056 141 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 141 L C 2.456 179.352 176.870 0.044 0.000 1.078 141 L CA 2.260 57.142 54.840 0.071 0.000 0.749 141 L CB -1.125 41.026 42.059 0.153 0.000 0.901 141 L HN 0.216 nan 8.230 nan 0.000 0.433 142 A N -0.075 122.808 122.820 0.104 0.000 1.917 142 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 142 A C 2.273 179.897 177.584 0.066 0.000 1.182 142 A CA 2.476 54.608 52.037 0.159 0.000 0.633 142 A CB -0.912 18.160 19.000 0.121 0.000 0.819 142 A HN 0.536 nan 8.150 nan 0.000 0.448 143 I N -0.708 119.794 120.570 -0.113 0.000 2.193 143 I HA -0.187 3.982 4.170 -0.001 0.000 0.240 143 I C 3.017 178.894 176.117 -0.399 0.000 1.084 143 I CA 0.865 62.002 61.300 -0.272 0.000 1.365 143 I CB -0.526 37.211 38.000 -0.439 0.000 1.064 143 I HN 0.343 nan 8.210 nan 0.000 0.410 144 A N 1.049 123.487 122.820 -0.638 0.000 1.896 144 A HA -0.311 4.008 4.320 -0.001 0.000 0.220 144 A C 2.386 179.888 177.584 -0.137 0.000 1.206 144 A CA 2.338 54.132 52.037 -0.405 0.000 0.647 144 A CB -0.831 18.066 19.000 -0.172 0.000 0.828 144 A HN 0.368 nan 8.150 nan 0.000 0.455 145 M N -2.207 117.332 119.600 -0.101 0.000 2.067 145 M HA -0.168 4.311 4.480 -0.001 0.000 0.260 145 M C 2.463 178.800 176.300 0.061 0.000 1.069 145 M CA 2.156 57.380 55.300 -0.126 0.000 1.117 145 M CB -0.354 31.999 32.600 -0.411 0.000 1.334 145 M HN 0.444 nan 8.290 nan 0.000 0.407 146 R N 0.765 121.418 120.500 0.256 0.000 2.080 146 R HA -0.143 4.196 4.340 -0.001 0.000 0.236 146 R C 2.050 178.410 176.300 0.100 0.000 1.137 146 R CA 1.836 58.099 56.100 0.272 0.000 0.943 146 R CB -0.127 30.268 30.300 0.159 0.000 0.846 146 R HN 0.244 nan 8.270 nan 0.000 0.431 147 K N -0.488 119.920 120.400 0.013 0.000 2.009 147 K HA -0.135 4.184 4.320 -0.001 0.000 0.210 147 K C 2.135 178.762 176.600 0.044 0.000 1.049 147 K CA 1.472 57.744 56.287 -0.025 0.000 0.929 147 K CB -0.307 32.170 32.500 -0.039 0.000 0.714 147 K HN 0.268 nan 8.250 nan 0.000 0.440 148 A N 1.134 124.016 122.820 0.104 0.000 1.892 148 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 148 A C 2.428 180.089 177.584 0.128 0.000 1.188 148 A CA 1.982 54.115 52.037 0.160 0.000 0.631 148 A CB -0.864 18.176 19.000 0.066 0.000 0.822 148 A HN 0.101 nan 8.150 nan 0.000 0.447 149 V N -0.397 119.572 119.914 0.092 0.000 2.283 149 V HA -0.190 3.929 4.120 -0.001 0.000 0.243 149 V C 2.542 178.695 176.094 0.099 0.000 1.039 149 V CA 1.904 64.264 62.300 0.101 0.000 1.016 149 V CB -0.666 31.246 31.823 0.148 0.000 0.650 149 V HN 0.545 nan 8.190 nan 0.000 0.449 150 L N -0.201 121.072 121.223 0.085 0.000 2.179 150 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 150 L C 1.905 178.781 176.870 0.009 0.000 1.096 150 L CA 1.402 56.272 54.840 0.049 0.000 0.779 150 L CB -0.450 41.632 42.059 0.039 0.000 0.922 150 L HN 0.425 nan 8.230 nan 0.000 0.443 151 N N 0.086 118.762 118.700 -0.039 0.000 2.398 151 N HA 0.048 4.787 4.740 -0.001 0.000 0.188 151 N C -0.415 175.157 175.510 0.102 0.000 1.122 151 N CA -0.212 52.764 53.050 -0.122 0.000 0.866 151 N CB 0.272 38.415 38.487 -0.574 0.000 0.970 151 N HN 0.081 nan 8.380 nan 0.000 0.462 152 R N 0.207 120.806 120.500 0.165 0.000 2.994 152 R HA -0.165 4.174 4.340 -0.001 0.000 0.267 152 R C -0.232 176.267 176.300 0.332 0.000 0.914 152 R CA 0.257 56.483 56.100 0.210 0.000 0.668 152 R CB -1.571 28.814 30.300 0.142 0.000 1.524 152 R HN 0.464 nan 8.270 nan 0.000 0.478 153 G N -0.991 108.017 108.800 0.346 0.000 2.490 153 G HA2 0.447 4.406 3.960 -0.001 0.000 0.308 153 G HA3 0.447 4.406 3.960 -0.001 0.000 0.308 153 G C -1.100 173.902 174.900 0.171 0.000 1.286 153 G CA -0.574 44.640 45.100 0.190 0.000 0.825 153 G HN 0.137 nan 8.290 nan 0.000 0.479 154 V N 0.790 120.764 119.914 0.101 0.000 2.546 154 V HA 0.625 4.744 4.120 -0.001 0.000 0.284 154 V C 0.257 176.308 176.094 -0.072 0.000 1.050 154 V CA -0.185 62.069 62.300 -0.077 0.000 0.981 154 V CB 1.292 32.964 31.823 -0.250 0.000 0.990 154 V HN 0.678 nan 8.190 nan 0.000 0.474 155 S N 2.902 118.591 115.700 -0.019 0.000 2.532 155 S HA 0.762 5.231 4.470 -0.001 0.000 0.301 155 S C -0.718 173.864 174.600 -0.030 0.000 1.083 155 S CA -0.545 57.683 58.200 0.046 0.000 1.025 155 S CB 2.007 65.262 63.200 0.092 0.000 1.056 155 S HN 0.450 nan 8.310 nan 0.000 0.494 156 V N 2.664 122.581 119.914 0.004 0.000 2.531 156 V HA 0.506 4.625 4.120 -0.001 0.000 0.301 156 V C -0.757 175.345 176.094 0.014 0.000 1.034 156 V CA -0.682 61.563 62.300 -0.092 0.000 0.865 156 V CB 1.854 33.527 31.823 -0.249 0.000 0.995 156 V HN 0.650 nan 8.190 nan 0.000 0.424 157 V N 5.458 125.371 119.914 -0.001 0.000 2.357 157 V HA 0.407 4.526 4.120 -0.001 0.000 0.284 157 V C -0.136 175.960 176.094 0.005 0.000 1.018 157 V CA -0.547 61.781 62.300 0.047 0.000 0.841 157 V CB 1.862 33.727 31.823 0.070 0.000 0.991 157 V HN 0.625 nan 8.190 nan 0.000 0.437 158 V N 6.812 126.729 119.914 0.004 0.000 2.383 158 V HA 0.463 4.582 4.120 -0.001 0.000 0.275 158 V C -0.325 175.795 176.094 0.044 0.000 1.036 158 V CA -0.415 61.879 62.300 -0.009 0.000 0.889 158 V CB 1.453 33.230 31.823 -0.076 0.000 0.985 158 V HN 0.646 nan 8.190 nan 0.000 0.459 159 L N 9.138 130.408 121.223 0.078 0.000 2.427 159 L HA 0.646 4.986 4.340 -0.001 0.000 0.264 159 L C -2.655 174.289 176.870 0.125 0.000 0.989 159 L CA -1.688 53.208 54.840 0.094 0.000 0.865 159 L CB 2.063 44.165 42.059 0.072 0.000 1.209 159 L HN 0.362 nan 8.230 nan 0.000 0.430 160 P HA 0.155 nan 4.420 nan 0.000 0.266 160 P C 0.856 178.179 177.300 0.038 0.000 1.195 160 P CA 0.196 63.339 63.100 0.071 0.000 0.768 160 P CB 0.849 32.551 31.700 0.004 0.000 0.838 161 G N 3.207 112.022 108.800 0.025 0.000 2.469 161 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.220 161 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.220 161 G C 1.083 175.985 174.900 0.004 0.000 1.136 161 G CA 0.917 46.029 45.100 0.018 0.000 0.759 161 G HN 0.598 nan 8.290 nan 0.000 0.562 162 D N 0.814 121.207 120.400 -0.012 0.000 2.117 162 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 162 D C 2.537 178.832 176.300 -0.009 0.000 0.982 162 D CA 1.290 55.279 54.000 -0.017 0.000 0.828 162 D CB -0.906 39.873 40.800 -0.036 0.000 0.967 162 D HN 0.267 nan 8.370 nan 0.000 0.464 163 V N 1.827 121.739 119.914 -0.003 0.000 2.343 163 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 163 V C 2.987 179.089 176.094 0.013 0.000 1.051 163 V CA 1.879 64.182 62.300 0.005 0.000 1.036 163 V CB -1.088 30.744 31.823 0.015 0.000 0.654 163 V HN 0.380 nan 8.190 nan 0.000 0.451 164 A N -0.239 122.593 122.820 0.021 0.000 1.978 164 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 164 A C 2.160 179.756 177.584 0.021 0.000 1.170 164 A CA 1.714 53.768 52.037 0.028 0.000 0.636 164 A CB -0.495 18.523 19.000 0.031 0.000 0.810 164 A HN 0.552 nan 8.150 nan 0.000 0.448 165 L N -0.705 120.524 121.223 0.010 0.000 2.418 165 L HA 0.010 4.349 4.340 -0.001 0.000 0.218 165 L C 0.654 177.527 176.870 0.004 0.000 1.125 165 L CA 0.137 54.980 54.840 0.005 0.000 0.835 165 L CB -0.223 41.835 42.059 -0.001 0.000 0.953 165 L HN 0.155 nan 8.230 nan 0.000 0.454 166 K N 1.460 121.861 120.400 0.002 0.000 2.276 166 K HA 0.184 4.503 4.320 -0.001 0.000 0.259 166 K C -2.250 174.350 176.600 0.001 0.000 1.001 166 K CA -1.677 54.609 56.287 -0.002 0.000 0.927 166 K CB -0.167 32.328 32.500 -0.007 0.000 0.969 166 K HN -0.171 nan 8.250 nan 0.000 0.490 167 P HA 0.036 nan 4.420 nan 0.000 0.271 167 P C -0.570 176.719 177.300 -0.018 0.000 1.226 167 P CA -0.056 63.043 63.100 -0.002 0.000 0.765 167 P CB 0.556 32.254 31.700 -0.003 0.000 0.835 168 A N 6.812 129.622 122.820 -0.017 0.000 2.492 168 A HA 0.273 4.593 4.320 -0.001 0.000 0.236 168 A C -1.954 175.572 177.584 -0.096 0.000 1.078 168 A CA -0.888 51.098 52.037 -0.084 0.000 0.773 168 A CB -1.551 17.410 19.000 -0.064 0.000 1.023 168 A HN 0.414 nan 8.150 nan 0.000 0.504 169 P HA 0.070 nan 4.420 nan 0.000 0.265 169 P C 0.392 177.654 177.300 -0.063 0.000 1.193 169 P CA 0.122 63.158 63.100 -0.108 0.000 0.765 169 P CB 0.459 32.076 31.700 -0.139 0.000 0.823 170 E N 2.209 122.394 120.200 -0.024 0.000 2.106 170 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 170 E C 1.992 178.605 176.600 0.021 0.000 0.984 170 E CA 1.269 57.672 56.400 0.005 0.000 0.806 170 E CB -0.381 29.323 29.700 0.007 0.000 0.750 170 E HN 0.635 nan 8.360 nan 0.000 0.458 171 G N 1.081 109.888 108.800 0.010 0.000 2.848 171 G HA2 0.109 4.068 3.960 -0.001 0.000 0.208 171 G HA3 0.109 4.068 3.960 -0.001 0.000 0.208 171 G C 0.534 175.464 174.900 0.050 0.000 1.152 171 G CA 0.297 45.412 45.100 0.025 0.000 0.789 171 G HN 0.225 nan 8.290 nan 0.000 0.531 172 A N 0.402 123.255 122.820 0.054 0.000 2.477 172 A HA 0.505 4.824 4.320 -0.001 0.000 0.246 172 A C 0.733 178.468 177.584 0.251 0.000 1.078 172 A CA 0.283 52.396 52.037 0.126 0.000 0.770 172 A CB 0.240 19.233 19.000 -0.013 0.000 1.011 172 A HN 0.239 nan 8.150 nan 0.000 0.494 173 T N 2.279 116.981 114.554 0.246 0.000 2.817 173 T HA 0.417 4.766 4.350 -0.001 0.000 0.293 173 T C 0.802 175.635 174.700 0.223 0.000 0.964 173 T CA -0.187 62.040 62.100 0.212 0.000 1.085 173 T CB 0.030 68.995 68.868 0.163 0.000 0.921 173 T HN 0.506 nan 8.240 nan 0.000 0.502 174 M N 3.099 122.773 119.600 0.123 0.000 2.441 174 M HA 0.179 4.658 4.480 -0.001 0.000 0.244 174 M C 0.932 177.267 176.300 0.059 0.000 1.122 174 M CA -0.122 55.151 55.300 -0.044 0.000 1.041 174 M CB 0.104 32.637 32.600 -0.113 0.000 1.438 174 M HN 0.659 nan 8.290 nan 0.000 0.484 175 H N 0.569 119.678 119.070 0.066 0.000 2.764 175 H HA -0.043 4.512 4.556 -0.002 0.000 0.341 175 H C -1.368 174.062 175.328 0.169 0.000 1.072 175 H CA 0.489 56.600 56.048 0.106 0.000 1.444 175 H CB 0.633 30.450 29.762 0.091 0.000 1.458 175 H HN 0.350 nan 8.280 nan 0.000 0.572 176 W N 7.605 128.552 121.300 -0.587 0.000 2.475 176 W HA 0.169 4.827 4.660 -0.002 0.000 0.317 176 W C -1.782 174.482 176.519 -0.424 0.000 1.046 176 W CA -1.042 56.058 57.345 -0.409 0.000 1.215 176 W CB 0.723 29.924 29.460 -0.432 0.000 1.335 176 W HN 0.589 nan 8.180 nan 0.000 0.471 177 Y N 5.935 125.754 120.300 -0.803 0.000 2.383 177 Y HA 0.183 4.732 4.550 -0.002 0.000 0.344 177 Y C -0.125 175.333 175.900 -0.737 0.000 0.986 177 Y CA -0.067 57.733 58.100 -0.501 0.000 1.175 177 Y CB 0.326 38.616 38.460 -0.284 0.000 1.152 177 Y HN 0.307 nan 8.280 nan 0.000 0.511 178 H N 4.793 123.400 119.070 -0.771 0.000 3.232 178 H HA 0.381 4.937 4.556 -0.001 0.000 0.254 178 H C -0.087 174.993 175.328 -0.414 0.000 1.213 178 H CA 0.150 55.987 56.048 -0.352 0.000 1.503 178 H CB -0.128 29.554 29.762 -0.134 0.000 1.563 178 H HN 0.689 nan 8.280 nan 0.000 0.490 179 A N 6.033 128.832 122.820 -0.035 0.000 2.302 179 A HA 0.345 4.664 4.320 -0.001 0.000 0.295 179 A C -1.861 175.783 177.584 0.099 0.000 1.235 179 A CA -1.397 50.720 52.037 0.133 0.000 0.876 179 A CB 0.016 19.095 19.000 0.131 0.000 1.133 179 A HN 0.476 nan 8.150 nan 0.000 0.533 180 P HA 0.150 nan 4.420 nan 0.000 0.276 180 P C -0.564 176.772 177.300 0.059 0.000 1.244 180 P CA -0.453 62.690 63.100 0.070 0.000 0.801 180 P CB 0.525 32.258 31.700 0.055 0.000 1.006 181 Q N 1.277 121.105 119.800 0.048 0.000 2.369 181 Q HA 0.079 4.418 4.340 -0.001 0.000 0.295 181 Q C -1.473 174.542 176.000 0.025 0.000 1.075 181 Q CA -0.366 55.456 55.803 0.032 0.000 0.941 181 Q CB -0.590 28.162 28.738 0.024 0.000 1.260 181 Q HN 0.459 nan 8.270 nan 0.000 0.417 182 P HA 0.168 nan 4.420 nan 0.000 0.279 182 P C -0.710 176.593 177.300 0.005 0.000 1.282 182 P CA -0.440 62.666 63.100 0.010 0.000 0.788 182 P CB 0.545 32.246 31.700 0.002 0.000 1.139 183 V N 0.467 120.382 119.914 0.001 0.000 2.348 183 V HA 0.183 4.303 4.120 -0.001 0.000 0.270 183 V C 0.490 176.579 176.094 -0.009 0.000 1.037 183 V CA -0.551 61.747 62.300 -0.004 0.000 0.872 183 V CB 1.018 32.839 31.823 -0.003 0.000 1.002 183 V HN 0.376 nan 8.190 nan 0.000 0.464 184 V N 5.547 125.453 119.914 -0.014 0.000 2.275 184 V HA 0.641 4.760 4.120 -0.001 0.000 0.272 184 V C 0.097 176.176 176.094 -0.025 0.000 1.028 184 V CA 0.269 62.559 62.300 -0.018 0.000 0.810 184 V CB 1.391 33.203 31.823 -0.019 0.000 1.043 184 V HN 1.027 nan 8.190 nan 0.000 0.453 185 T N 7.395 121.934 114.554 -0.024 0.000 2.863 185 T HA 0.721 5.070 4.350 -0.001 0.000 0.285 185 T C -2.616 172.067 174.700 -0.029 0.000 1.009 185 T CA -1.648 60.434 62.100 -0.031 0.000 0.989 185 T CB 2.019 70.869 68.868 -0.031 0.000 1.004 185 T HN 0.644 nan 8.240 nan 0.000 0.455 186 P HA 0.263 nan 4.420 nan 0.000 0.274 186 P C -0.312 176.974 177.300 -0.024 0.000 1.246 186 P CA -0.456 62.627 63.100 -0.028 0.000 0.795 186 P CB 0.557 32.237 31.700 -0.033 0.000 1.006 187 E N 0.425 120.613 120.200 -0.019 0.000 2.418 187 E HA -0.073 4.277 4.350 -0.001 0.000 0.261 187 E C 1.032 177.623 176.600 -0.015 0.000 1.070 187 E CA -0.106 56.285 56.400 -0.015 0.000 0.931 187 E CB 0.661 30.354 29.700 -0.012 0.000 0.954 187 E HN 0.561 nan 8.360 nan 0.000 0.439 188 E N 1.482 121.675 120.200 -0.012 0.000 2.160 188 E HA -0.281 4.068 4.350 -0.001 0.000 0.195 188 E C 1.623 178.218 176.600 -0.008 0.000 0.991 188 E CA 1.470 57.863 56.400 -0.011 0.000 0.810 188 E CB 0.184 29.879 29.700 -0.008 0.000 0.742 188 E HN 0.442 nan 8.360 nan 0.000 0.466 189 E N 0.781 120.977 120.200 -0.007 0.000 2.072 189 E HA -0.181 4.169 4.350 -0.001 0.000 0.190 189 E C 1.837 178.435 176.600 -0.004 0.000 0.982 189 E CA 1.243 57.641 56.400 -0.003 0.000 0.803 189 E CB -0.057 29.642 29.700 -0.002 0.000 0.755 189 E HN 0.228 nan 8.360 nan 0.000 0.453 190 E N 0.363 120.558 120.200 -0.008 0.000 2.077 190 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 190 E C 2.303 178.896 176.600 -0.011 0.000 0.989 190 E CA 0.910 57.304 56.400 -0.009 0.000 0.800 190 E CB -0.354 29.338 29.700 -0.014 0.000 0.746 190 E HN 0.365 nan 8.360 nan 0.000 0.452 191 L N 0.372 121.585 121.223 -0.016 0.000 2.046 191 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 191 L C 2.696 179.560 176.870 -0.010 0.000 1.077 191 L CA 1.212 56.041 54.840 -0.019 0.000 0.747 191 L CB -0.356 41.688 42.059 -0.025 0.000 0.896 191 L HN 0.046 nan 8.230 nan 0.000 0.432 192 R N 0.072 120.569 120.500 -0.006 0.000 2.096 192 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 192 R C 2.333 178.635 176.300 0.003 0.000 1.127 192 R CA 1.231 57.330 56.100 -0.002 0.000 0.968 192 R CB -0.238 30.062 30.300 0.001 0.000 0.861 192 R HN 0.378 nan 8.270 nan 0.000 0.440 193 K N 0.535 120.939 120.400 0.006 0.000 2.009 193 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 193 K C 2.087 178.696 176.600 0.015 0.000 1.049 193 K CA 1.180 57.476 56.287 0.015 0.000 0.929 193 K CB -0.384 32.123 32.500 0.013 0.000 0.714 193 K HN 0.023 nan 8.250 nan 0.000 0.440 194 L N 1.322 122.550 121.223 0.009 0.000 2.043 194 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 194 L C 2.198 179.079 176.870 0.018 0.000 1.075 194 L CA 1.970 56.819 54.840 0.014 0.000 0.752 194 L CB -0.790 41.272 42.059 0.005 0.000 0.891 194 L HN 0.174 nan 8.230 nan 0.000 0.432 195 A N -1.532 121.292 122.820 0.006 0.000 1.898 195 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 195 A C 2.211 179.758 177.584 -0.061 0.000 1.181 195 A CA 1.585 53.618 52.037 -0.006 0.000 0.620 195 A CB -0.507 18.488 19.000 -0.009 0.000 0.819 195 A HN 0.636 nan 8.150 nan 0.000 0.442 196 Q N -0.834 118.933 119.800 -0.055 0.000 2.119 196 Q HA -0.092 4.247 4.340 -0.001 0.000 0.201 196 Q C 2.150 178.100 176.000 -0.083 0.000 0.972 196 Q CA 1.186 56.925 55.803 -0.107 0.000 0.847 196 Q CB -0.240 28.507 28.738 0.016 0.000 0.903 196 Q HN 0.712 nan 8.270 nan 0.000 0.433 197 L N 0.573 121.803 121.223 0.011 0.000 1.989 197 L HA -0.246 4.093 4.340 -0.001 0.000 0.211 197 L C 2.260 179.136 176.870 0.009 0.000 1.071 197 L CA 1.190 56.059 54.840 0.049 0.000 0.749 197 L CB -0.244 41.840 42.059 0.042 0.000 0.890 197 L HN 0.247 nan 8.230 nan 0.000 0.431 198 L N -0.675 120.540 121.223 -0.013 0.000 2.042 198 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 198 L C 2.779 179.594 176.870 -0.092 0.000 1.076 198 L CA 1.403 56.228 54.840 -0.026 0.000 0.749 198 L CB -0.702 41.365 42.059 0.013 0.000 0.893 198 L HN 0.338 nan 8.230 nan 0.000 0.432 199 R N -0.048 120.337 120.500 -0.190 0.000 2.127 199 R HA -0.200 4.140 4.340 -0.001 0.000 0.238 199 R C 1.172 177.266 176.300 -0.343 0.000 1.134 199 R CA 1.553 57.454 56.100 -0.331 0.000 0.975 199 R CB -0.075 29.906 30.300 -0.531 0.000 0.865 199 R HN 0.322 nan 8.270 nan 0.000 0.447 200 Y N -0.100 120.191 120.300 -0.015 0.000 2.625 200 Y HA 0.346 4.896 4.550 -0.001 0.000 0.285 200 Y C -0.079 175.802 175.900 -0.031 0.000 1.168 200 Y CA -0.393 57.695 58.100 -0.020 0.000 1.250 200 Y CB 0.627 39.078 38.460 -0.016 0.000 1.130 200 Y HN -0.139 nan 8.280 nan 0.000 0.526 201 S N -0.943 114.787 115.700 0.050 0.000 2.472 201 S HA 0.340 4.809 4.470 -0.001 0.000 0.303 201 S C 0.782 175.360 174.600 -0.037 0.000 1.099 201 S CA -0.552 57.648 58.200 -0.001 0.000 1.077 201 S CB 1.994 65.179 63.200 -0.024 0.000 1.031 201 S HN 0.193 nan 8.310 nan 0.000 0.487 202 S N 2.355 118.016 115.700 -0.065 0.000 2.355 202 S HA 0.085 4.554 4.470 -0.001 0.000 0.216 202 S C 0.369 174.874 174.600 -0.160 0.000 1.037 202 S CA 0.555 58.707 58.200 -0.079 0.000 0.955 202 S CB -0.165 62.995 63.200 -0.067 0.000 0.877 202 S HN 0.652 nan 8.310 nan 0.000 0.488 203 N N 1.642 120.143 118.700 -0.331 0.000 2.558 203 N HA 0.426 5.165 4.740 -0.001 0.000 0.233 203 N C -1.150 174.014 175.510 -0.577 0.000 1.038 203 N CA 0.121 52.686 53.050 -0.807 0.000 0.934 203 N CB 0.312 38.022 38.487 -1.295 0.000 1.175 203 N HN 0.301 nan 8.380 nan 0.000 0.512 204 I N 0.960 121.408 120.570 -0.203 0.000 2.392 204 I HA 0.638 4.807 4.170 -0.001 0.000 0.295 204 I C 0.135 176.376 176.117 0.207 0.000 0.985 204 I CA -0.889 60.400 61.300 -0.018 0.000 1.221 204 I CB 1.468 39.448 38.000 -0.033 0.000 1.366 204 I HN 0.305 nan 8.210 nan 0.000 0.467 205 A N 7.190 130.114 122.820 0.173 0.000 2.435 205 A HA 0.878 5.198 4.320 -0.001 0.000 0.304 205 A C -1.112 176.546 177.584 0.124 0.000 1.064 205 A CA -0.556 51.608 52.037 0.212 0.000 0.727 205 A CB 1.428 20.590 19.000 0.269 0.000 1.284 205 A HN 0.647 nan 8.150 nan 0.000 0.415 206 L N 1.633 122.917 121.223 0.101 0.000 2.341 206 L HA 0.676 5.015 4.340 -0.001 0.000 0.278 206 L C -0.418 176.494 176.870 0.070 0.000 1.005 206 L CA -0.654 54.245 54.840 0.099 0.000 0.818 206 L CB 1.935 44.060 42.059 0.110 0.000 1.259 206 L HN 0.807 nan 8.230 nan 0.000 0.418 207 M N 3.837 123.483 119.600 0.077 0.000 2.114 207 M HA 0.473 4.952 4.480 -0.001 0.000 0.332 207 M C -1.296 175.045 176.300 0.068 0.000 1.014 207 M CA 0.027 55.350 55.300 0.038 0.000 0.956 207 M CB 0.922 33.552 32.600 0.049 0.000 1.551 207 M HN 0.575 nan 8.290 nan 0.000 0.427 208 C N 3.844 123.185 119.300 0.069 0.000 2.382 208 C HA 0.999 5.458 4.460 -0.001 0.000 0.327 208 C C 0.815 175.879 174.990 0.124 0.000 1.250 208 C CA -0.548 58.527 59.018 0.095 0.000 1.707 208 C CB 0.691 28.487 27.740 0.093 0.000 2.272 208 C HN 1.030 nan 8.230 nan 0.000 0.506 209 G N 0.641 109.513 108.800 0.120 0.000 3.108 209 G HA2 0.487 4.446 3.960 -0.001 0.000 0.268 209 G HA3 0.487 4.446 3.960 -0.001 0.000 0.268 209 G C 0.866 175.847 174.900 0.136 0.000 1.361 209 G CA 0.448 45.635 45.100 0.144 0.000 1.047 209 G HN 0.823 nan 8.290 nan 0.000 0.540 210 S N -1.192 114.604 115.700 0.160 0.000 2.440 210 S HA -0.031 4.438 4.470 -0.001 0.000 0.238 210 S C 2.278 176.866 174.600 -0.020 0.000 1.010 210 S CA 1.814 60.097 58.200 0.138 0.000 0.972 210 S CB -0.615 62.709 63.200 0.207 0.000 0.774 210 S HN 1.111 nan 8.310 nan 0.000 0.501 211 G N 0.031 108.837 108.800 0.010 0.000 2.501 211 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.220 211 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.220 211 G C 1.217 176.090 174.900 -0.045 0.000 1.114 211 G CA 0.854 45.936 45.100 -0.029 0.000 0.757 211 G HN 0.656 nan 8.290 nan 0.000 0.559 212 C N 0.898 120.181 119.300 -0.029 0.000 2.626 212 C HA 0.600 5.059 4.460 -0.001 0.000 0.266 212 C C 1.967 176.933 174.990 -0.040 0.000 1.317 212 C CA -0.825 58.184 59.018 -0.014 0.000 1.716 212 C CB -1.398 26.362 27.740 0.033 0.000 1.819 212 C HN 0.603 nan 8.230 nan 0.000 0.578 213 A N 0.423 123.120 122.820 -0.205 0.000 2.565 213 A HA 0.396 4.716 4.320 -0.001 0.000 0.237 213 A C 1.472 179.014 177.584 -0.070 0.000 1.053 213 A CA 1.157 52.996 52.037 -0.330 0.000 0.755 213 A CB -0.487 18.054 19.000 -0.765 0.000 0.980 213 A HN 1.503 nan 8.150 nan 0.000 0.506 214 G N 0.647 109.478 108.800 0.051 0.000 2.179 214 G HA2 0.074 4.034 3.960 -0.001 0.000 0.260 214 G HA3 0.074 4.034 3.960 -0.001 0.000 0.260 214 G C 0.679 175.628 174.900 0.081 0.000 0.977 214 G CA 0.868 46.012 45.100 0.075 0.000 0.641 214 G HN 2.235 nan 8.290 nan 0.000 0.533 215 A N -0.642 122.231 122.820 0.089 0.000 2.609 215 A HA 0.543 4.862 4.320 -0.001 0.000 0.286 215 A C 1.212 178.853 177.584 0.095 0.000 1.138 215 A CA 1.150 53.227 52.037 0.066 0.000 0.960 215 A CB -0.265 18.744 19.000 0.014 0.000 1.208 215 A HN 0.601 nan 8.150 nan 0.000 0.541 216 H N 1.419 120.525 119.070 0.060 0.000 2.353 216 H HA -0.169 4.386 4.556 -0.001 0.000 0.298 216 H C 1.872 177.223 175.328 0.037 0.000 1.103 216 H CA 2.155 58.224 56.048 0.034 0.000 1.293 216 H CB 0.080 29.871 29.762 0.048 0.000 1.372 216 H HN 0.595 nan 8.280 nan 0.000 0.501 217 K N 0.412 120.947 120.400 0.225 0.000 2.002 217 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 217 K C 2.083 178.724 176.600 0.069 0.000 1.048 217 K CA 1.934 58.318 56.287 0.161 0.000 0.930 217 K CB 0.093 32.679 32.500 0.144 0.000 0.714 217 K HN 0.191 nan 8.250 nan 0.000 0.438 218 E N 1.035 121.266 120.200 0.051 0.000 2.077 218 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 218 E C 1.790 178.408 176.600 0.030 0.000 0.989 218 E CA 0.963 57.381 56.400 0.030 0.000 0.800 218 E CB -0.311 29.390 29.700 0.001 0.000 0.746 218 E HN 0.217 nan 8.360 nan 0.000 0.452 219 L N 0.665 121.882 121.223 -0.010 0.000 1.955 219 L HA -0.185 4.155 4.340 -0.001 0.000 0.213 219 L C 2.391 179.258 176.870 -0.005 0.000 1.072 219 L CA 2.075 56.910 54.840 -0.008 0.000 0.755 219 L CB -1.033 40.977 42.059 -0.081 0.000 0.888 219 L HN 0.220 nan 8.230 nan 0.000 0.432 220 V N -2.000 117.856 119.914 -0.096 0.000 2.332 220 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 220 V C 2.381 178.480 176.094 0.009 0.000 1.055 220 V CA 2.094 64.388 62.300 -0.011 0.000 1.038 220 V CB -1.243 30.595 31.823 0.026 0.000 0.651 220 V HN 0.723 nan 8.190 nan 0.000 0.450 221 E N 0.029 120.254 120.200 0.042 0.000 2.058 221 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 221 E C 1.990 178.604 176.600 0.022 0.000 0.997 221 E CA 1.833 58.263 56.400 0.049 0.000 0.801 221 E CB -0.418 29.324 29.700 0.070 0.000 0.746 221 E HN 0.661 nan 8.360 nan 0.000 0.450 222 F N 1.346 121.234 119.950 -0.103 0.000 2.046 222 F HA -0.192 4.334 4.527 -0.001 0.000 0.297 222 F C 2.165 177.847 175.800 -0.197 0.000 1.123 222 F CA 1.969 59.898 58.000 -0.118 0.000 1.199 222 F CB -0.919 38.026 39.000 -0.092 0.000 0.972 222 F HN 0.122 nan 8.300 nan 0.000 0.474 223 A N 0.290 122.894 122.820 -0.360 0.000 1.917 223 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 223 A C 2.500 179.538 177.584 -0.911 0.000 1.182 223 A CA 1.907 53.546 52.037 -0.664 0.000 0.633 223 A CB -1.871 16.761 19.000 -0.613 0.000 0.819 223 A HN 0.569 nan 8.150 nan 0.000 0.448 224 G N -0.714 107.580 108.800 -0.844 0.000 2.418 224 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 224 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 224 G C 1.642 176.390 174.900 -0.252 0.000 1.158 224 G CA 1.191 45.978 45.100 -0.521 0.000 0.771 224 G HN 0.582 nan 8.290 nan 0.000 0.545 225 K N 0.450 120.708 120.400 -0.237 0.000 2.097 225 K HA 0.039 4.358 4.320 -0.001 0.000 0.205 225 K C 2.206 178.690 176.600 -0.194 0.000 1.050 225 K CA 1.248 57.441 56.287 -0.157 0.000 0.938 225 K CB -0.202 32.234 32.500 -0.107 0.000 0.718 225 K HN 0.535 nan 8.250 nan 0.000 0.442 226 I N -3.266 117.112 120.570 -0.320 0.000 3.976 226 I HA 0.245 4.415 4.170 -0.001 0.000 0.337 226 I C -0.807 175.192 176.117 -0.197 0.000 1.359 226 I CA -0.494 60.643 61.300 -0.271 0.000 1.098 226 I CB 0.367 38.135 38.000 -0.388 0.000 1.027 226 I HN -0.134 nan 8.210 nan 0.000 0.394 227 K N 1.993 122.271 120.400 -0.202 0.000 3.419 227 K HA -0.142 4.177 4.320 -0.001 0.000 0.272 227 K C -0.232 176.336 176.600 -0.053 0.000 0.973 227 K CA 0.972 57.200 56.287 -0.098 0.000 0.749 227 K CB -1.705 30.799 32.500 0.006 0.000 1.403 227 K HN 0.683 nan 8.250 nan 0.000 0.456 228 A N 1.272 123.987 122.820 -0.175 0.000 2.287 228 A HA 0.622 4.941 4.320 -0.001 0.000 0.317 228 A C -2.198 175.358 177.584 -0.046 0.000 1.220 228 A CA -1.602 50.401 52.037 -0.057 0.000 0.835 228 A CB 0.820 19.738 19.000 -0.137 0.000 1.180 228 A HN 0.080 nan 8.150 nan 0.000 0.500 229 P HA 0.254 nan 4.420 nan 0.000 0.270 229 P C -0.719 176.610 177.300 0.047 0.000 1.223 229 P CA 0.192 63.317 63.100 0.042 0.000 0.785 229 P CB 0.844 32.504 31.700 -0.066 0.000 0.923 230 I N 1.606 122.213 120.570 0.062 0.000 2.411 230 I HA 0.200 4.369 4.170 -0.001 0.000 0.284 230 I C 0.407 176.530 176.117 0.011 0.000 1.012 230 I CA -1.050 60.282 61.300 0.052 0.000 1.119 230 I CB 1.916 39.965 38.000 0.083 0.000 1.261 230 I HN 0.090 nan 8.210 nan 0.000 0.448 231 V N 7.124 127.020 119.914 -0.030 0.000 2.644 231 V HA 0.513 4.632 4.120 -0.001 0.000 0.295 231 V C -0.472 175.579 176.094 -0.072 0.000 1.053 231 V CA 0.021 62.246 62.300 -0.125 0.000 0.987 231 V CB 1.340 33.052 31.823 -0.184 0.000 1.006 231 V HN 0.781 nan 8.190 nan 0.000 0.472 232 H N 4.492 123.501 119.070 -0.103 0.000 2.621 232 H HA 0.831 5.386 4.556 -0.001 0.000 0.360 232 H C -0.301 174.973 175.328 -0.089 0.000 1.163 232 H CA -0.504 55.507 56.048 -0.062 0.000 1.194 232 H CB 1.846 31.605 29.762 -0.006 0.000 1.649 232 H HN 0.913 nan 8.280 nan 0.000 0.532 233 A N 2.186 125.060 122.820 0.091 0.000 2.286 233 A HA 0.227 4.546 4.320 -0.001 0.000 0.286 233 A C 1.276 178.969 177.584 0.181 0.000 1.097 233 A CA -0.663 51.447 52.037 0.122 0.000 0.821 233 A CB 0.578 19.705 19.000 0.212 0.000 1.076 233 A HN 0.677 nan 8.150 nan 0.000 0.490 234 L N 0.763 122.039 121.223 0.088 0.000 2.013 234 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 234 L C 2.286 179.099 176.870 -0.096 0.000 1.073 234 L CA 2.047 56.842 54.840 -0.075 0.000 0.753 234 L CB -0.639 41.223 42.059 -0.328 0.000 0.890 234 L HN 0.784 nan 8.230 nan 0.000 0.432 235 R N -0.977 119.522 120.500 -0.002 0.000 2.316 235 R HA 0.014 4.354 4.340 -0.001 0.000 0.202 235 R C 1.852 178.285 176.300 0.223 0.000 1.029 235 R CA 0.619 56.803 56.100 0.140 0.000 1.018 235 R CB -0.429 30.015 30.300 0.240 0.000 0.888 235 R HN 0.581 nan 8.270 nan 0.000 0.471 236 G N 0.481 109.401 108.800 0.199 0.000 2.838 236 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.210 236 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.210 236 G C 1.167 176.124 174.900 0.096 0.000 1.153 236 G CA -0.286 44.956 45.100 0.236 0.000 0.778 236 G HN 0.146 nan 8.290 nan 0.000 0.539 237 K N 1.538 121.938 120.400 0.001 0.000 2.032 237 K HA -0.243 4.076 4.320 -0.001 0.000 0.218 237 K C 2.361 178.887 176.600 -0.124 0.000 1.054 237 K CA 2.068 58.237 56.287 -0.197 0.000 0.941 237 K CB -0.238 32.230 32.500 -0.052 0.000 0.720 237 K HN 0.555 nan 8.250 nan 0.000 0.449 238 E N -0.998 119.136 120.200 -0.110 0.000 2.338 238 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 238 E C 1.135 177.693 176.600 -0.070 0.000 1.007 238 E CA 1.047 57.365 56.400 -0.136 0.000 0.849 238 E CB -0.140 29.421 29.700 -0.232 0.000 0.774 238 E HN 0.553 nan 8.360 nan 0.000 0.506 239 H N -0.412 118.777 119.070 0.198 0.000 2.622 239 H HA 0.221 4.776 4.556 -0.001 0.000 0.269 239 H C 1.332 176.782 175.328 0.204 0.000 0.977 239 H CA 0.488 56.698 56.048 0.270 0.000 1.179 239 H CB 1.354 31.224 29.762 0.179 0.000 1.458 239 H HN 0.120 nan 8.280 nan 0.000 0.531 240 V N 0.102 120.099 119.914 0.138 0.000 3.350 240 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 240 V C 1.762 177.780 176.094 -0.126 0.000 1.363 240 V CA 0.736 63.025 62.300 -0.018 0.000 1.162 240 V CB 0.799 32.611 31.823 -0.018 0.000 0.947 240 V HN 0.313 nan 8.190 nan 0.000 0.454 241 E N 1.290 121.400 120.200 -0.150 0.000 2.437 241 E HA 0.015 4.364 4.350 -0.001 0.000 0.189 241 E C 0.340 176.992 176.600 0.086 0.000 1.054 241 E CA -0.356 55.993 56.400 -0.086 0.000 0.874 241 E CB -0.041 29.535 29.700 -0.205 0.000 1.011 241 E HN 0.753 nan 8.360 nan 0.000 0.474 242 Y N -1.136 119.205 120.300 0.069 0.000 2.453 242 Y HA 0.405 4.954 4.550 -0.001 0.000 0.326 242 Y C -0.096 175.896 175.900 0.153 0.000 1.186 242 Y CA -1.459 56.681 58.100 0.066 0.000 1.200 242 Y CB 0.657 39.115 38.460 -0.003 0.000 1.247 242 Y HN -0.200 nan 8.280 nan 0.000 0.482 243 D N 1.499 122.023 120.400 0.207 0.000 2.755 243 D HA -0.261 4.378 4.640 -0.001 0.000 0.227 243 D C -1.000 175.378 176.300 0.131 0.000 1.211 243 D CA 1.022 55.117 54.000 0.159 0.000 0.663 243 D CB -1.019 39.909 40.800 0.214 0.000 0.983 243 D HN 0.680 nan 8.370 nan 0.000 0.407 244 N N 0.090 118.822 118.700 0.054 0.000 2.648 244 N HA 0.209 4.949 4.740 -0.001 0.000 0.261 244 N C -2.089 173.365 175.510 -0.094 0.000 1.138 244 N CA -1.713 51.339 53.050 0.004 0.000 0.804 244 N CB 1.485 39.977 38.487 0.007 0.000 1.237 244 N HN -0.220 nan 8.380 nan 0.000 0.532 245 P HA -0.061 nan 4.420 nan 0.000 0.222 245 P C -0.037 176.850 177.300 -0.688 0.000 1.142 245 P CA 1.284 64.041 63.100 -0.572 0.000 0.788 245 P CB 0.031 31.198 31.700 -0.889 0.000 0.767 246 Y N -2.172 118.121 120.300 -0.011 0.000 2.507 246 Y HA 0.230 4.779 4.550 -0.001 0.000 0.254 246 Y C 0.657 176.549 175.900 -0.013 0.000 1.171 246 Y CA -1.260 56.828 58.100 -0.021 0.000 1.238 246 Y CB -0.656 37.782 38.460 -0.036 0.000 1.148 246 Y HN -0.150 nan 8.280 nan 0.000 0.525 247 D N 0.787 121.232 120.400 0.075 0.000 2.472 247 D HA 0.045 4.684 4.640 -0.001 0.000 0.248 247 D C 0.533 176.839 176.300 0.009 0.000 1.174 247 D CA 0.634 54.678 54.000 0.073 0.000 0.883 247 D CB 1.190 42.064 40.800 0.123 0.000 1.149 247 D HN 0.063 nan 8.370 nan 0.000 0.488 248 V N 3.443 123.235 119.914 -0.202 0.000 3.159 248 V HA 0.424 4.543 4.120 -0.001 0.000 0.333 248 V C 1.179 176.535 176.094 -1.230 0.000 1.424 248 V CA 0.202 62.189 62.300 -0.521 0.000 1.125 248 V CB -0.435 31.264 31.823 -0.207 0.000 1.075 248 V HN 0.934 nan 8.190 nan 0.000 0.482 249 G N 1.808 109.987 108.800 -1.034 0.000 2.645 249 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.239 249 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.239 249 G C -0.310 174.189 174.900 -0.669 0.000 1.331 249 G CA 0.259 44.923 45.100 -0.725 0.000 0.890 249 G HN 0.674 nan 8.290 nan 0.000 0.572 250 M N -1.229 118.066 119.600 -0.507 0.000 2.811 250 M HA 0.903 5.382 4.480 -0.001 0.000 0.303 250 M C 0.316 176.488 176.300 -0.213 0.000 1.227 250 M CA -0.128 54.841 55.300 -0.551 0.000 0.874 250 M CB 2.197 34.494 32.600 -0.505 0.000 1.681 250 M HN 0.927 nan 8.290 nan 0.000 0.500 251 T N -1.045 113.380 114.554 -0.216 0.000 2.604 251 T HA 0.900 5.250 4.350 -0.001 0.000 0.267 251 T C 0.098 174.712 174.700 -0.142 0.000 0.923 251 T CA -0.189 61.852 62.100 -0.099 0.000 1.077 251 T CB 0.746 69.633 68.868 0.030 0.000 1.392 251 T HN 1.531 nan 8.240 nan 0.000 0.531 252 G N -0.280 108.256 108.800 -0.440 0.000 2.756 252 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.678 252 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.678 252 G C 0.265 174.896 174.900 -0.447 0.000 1.349 252 G CA -0.162 44.451 45.100 -0.811 0.000 0.847 252 G HN 0.973 nan 8.290 nan 0.000 0.548 253 L N 0.586 121.547 121.223 -0.438 0.000 2.051 253 L HA -0.045 4.294 4.340 -0.001 0.000 0.214 253 L C 2.664 179.395 176.870 -0.231 0.000 1.076 253 L CA 3.171 57.829 54.840 -0.302 0.000 0.758 253 L CB -0.364 41.371 42.059 -0.541 0.000 0.890 253 L HN 0.976 nan 8.230 nan 0.000 0.433 254 I N -4.053 116.409 120.570 -0.179 0.000 3.793 254 I HA 0.344 4.514 4.170 -0.001 0.000 0.315 254 I C 1.282 177.207 176.117 -0.320 0.000 1.275 254 I CA 0.279 61.460 61.300 -0.199 0.000 1.214 254 I CB -0.713 37.215 38.000 -0.120 0.000 1.018 254 I HN 0.121 nan 8.210 nan 0.000 0.439 255 G N 1.224 109.831 108.800 -0.321 0.000 2.829 255 G HA2 0.487 4.447 3.960 -0.001 0.000 0.173 255 G HA3 0.487 4.447 3.960 -0.001 0.000 0.173 255 G C -0.828 173.677 174.900 -0.658 0.000 1.476 255 G CA -0.452 44.380 45.100 -0.448 0.000 1.072 255 G HN 0.190 nan 8.290 nan 0.000 0.577 256 F N -0.979 118.993 119.950 0.036 0.000 2.563 256 F HA 0.353 4.879 4.527 -0.001 0.000 0.316 256 F C 1.551 177.413 175.800 0.104 0.000 1.076 256 F CA -0.282 57.778 58.000 0.099 0.000 0.921 256 F CB 2.337 41.465 39.000 0.212 0.000 1.209 256 F HN 0.438 nan 8.300 nan 0.000 0.462 257 S N -0.240 115.641 115.700 0.302 0.000 2.387 257 S HA -0.243 4.226 4.470 -0.001 0.000 0.230 257 S C 2.129 176.874 174.600 0.241 0.000 1.035 257 S CA 1.482 59.795 58.200 0.189 0.000 1.014 257 S CB -1.006 62.319 63.200 0.207 0.000 0.836 257 S HN 0.778 nan 8.310 nan 0.000 0.466 258 S N 2.619 118.529 115.700 0.349 0.000 2.381 258 S HA -0.132 4.337 4.470 -0.001 0.000 0.230 258 S C 2.143 176.877 174.600 0.223 0.000 1.052 258 S CA 1.473 59.881 58.200 0.347 0.000 1.068 258 S CB -1.896 61.503 63.200 0.332 0.000 0.918 258 S HN 0.748 nan 8.310 nan 0.000 0.448 259 G N 0.615 109.479 108.800 0.105 0.000 2.440 259 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.218 259 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.218 259 G C 1.187 176.129 174.900 0.070 0.000 1.154 259 G CA 0.890 46.000 45.100 0.017 0.000 0.767 259 G HN 0.549 nan 8.290 nan 0.000 0.552 260 F N 1.273 121.210 119.950 -0.022 0.000 2.075 260 F HA -0.080 4.446 4.527 -0.001 0.000 0.297 260 F C 2.739 178.464 175.800 -0.125 0.000 1.113 260 F CA 1.883 59.839 58.000 -0.073 0.000 1.218 260 F CB -0.364 38.525 39.000 -0.186 0.000 0.984 260 F HN 0.180 nan 8.300 nan 0.000 0.472 261 H N -0.410 118.639 119.070 -0.036 0.000 2.387 261 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 261 H C 2.262 177.301 175.328 -0.482 0.000 1.099 261 H CA 1.852 57.734 56.048 -0.277 0.000 1.315 261 H CB -1.111 28.698 29.762 0.077 0.000 1.380 261 H HN 0.286 nan 8.280 nan 0.000 0.513 262 T N 1.055 115.582 114.554 -0.044 0.000 2.746 262 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 262 T C 2.290 176.997 174.700 0.012 0.000 1.039 262 T CA 1.289 63.394 62.100 0.009 0.000 1.142 262 T CB -0.130 68.796 68.868 0.097 0.000 0.866 262 T HN 0.279 nan 8.240 nan 0.000 0.444 263 M N 0.186 119.737 119.600 -0.083 0.000 2.200 263 M HA 0.082 4.561 4.480 -0.001 0.000 0.265 263 M C 1.944 178.140 176.300 -0.174 0.000 1.066 263 M CA 0.997 56.258 55.300 -0.067 0.000 1.127 263 M CB -0.295 32.279 32.600 -0.042 0.000 1.379 263 M HN 0.145 nan 8.290 nan 0.000 0.420 264 M N -0.054 119.316 119.600 -0.384 0.000 2.630 264 M HA -0.034 4.445 4.480 -0.001 0.000 0.254 264 M C 0.577 176.679 176.300 -0.331 0.000 1.092 264 M CA 1.011 56.067 55.300 -0.407 0.000 1.087 264 M CB -1.032 31.185 32.600 -0.639 0.000 1.453 264 M HN 0.238 nan 8.290 nan 0.000 0.509 265 N N 0.185 118.687 118.700 -0.331 0.000 2.235 265 N HA 0.264 5.003 4.740 -0.001 0.000 0.231 265 N C -0.412 174.997 175.510 -0.168 0.000 1.177 265 N CA 0.059 52.934 53.050 -0.291 0.000 0.874 265 N CB 1.086 39.220 38.487 -0.588 0.000 1.097 265 N HN 0.120 nan 8.380 nan 0.000 0.518 266 A N 0.098 122.831 122.820 -0.146 0.000 2.312 266 A HA 0.392 4.711 4.320 -0.001 0.000 0.326 266 A C 0.594 178.056 177.584 -0.204 0.000 1.172 266 A CA -0.459 51.432 52.037 -0.243 0.000 0.821 266 A CB 1.152 20.132 19.000 -0.033 0.000 1.166 266 A HN -0.049 nan 8.150 nan 0.000 0.493 267 D N 0.656 120.907 120.400 -0.247 0.000 2.120 267 D HA 0.018 4.657 4.640 -0.001 0.000 0.202 267 D C 0.140 176.386 176.300 -0.091 0.000 0.972 267 D CA 1.724 55.636 54.000 -0.147 0.000 0.837 267 D CB 0.099 40.812 40.800 -0.145 0.000 0.989 267 D HN 0.503 nan 8.370 nan 0.000 0.469 268 T N 1.042 115.543 114.554 -0.089 0.000 2.841 268 T HA 0.462 4.811 4.350 -0.001 0.000 0.285 268 T C -0.704 173.995 174.700 -0.002 0.000 0.991 268 T CA -0.630 61.450 62.100 -0.033 0.000 0.966 268 T CB 2.164 71.020 68.868 -0.020 0.000 0.962 268 T HN -0.137 nan 8.240 nan 0.000 0.438 269 L N 4.599 125.836 121.223 0.024 0.000 2.313 269 L HA 0.759 5.099 4.340 -0.001 0.000 0.283 269 L C -1.155 175.753 176.870 0.065 0.000 1.013 269 L CA -0.569 54.308 54.840 0.062 0.000 0.816 269 L CB 1.440 43.549 42.059 0.083 0.000 1.236 269 L HN 0.446 nan 8.230 nan 0.000 0.419 270 V N 6.690 126.657 119.914 0.089 0.000 2.326 270 V HA 0.349 4.468 4.120 -0.001 0.000 0.281 270 V C 0.077 176.227 176.094 0.093 0.000 1.015 270 V CA -0.593 61.761 62.300 0.090 0.000 0.823 270 V CB 1.209 33.112 31.823 0.134 0.000 1.009 270 V HN 0.608 nan 8.190 nan 0.000 0.436 271 L N 6.304 127.570 121.223 0.072 0.000 2.361 271 L HA 0.430 4.769 4.340 -0.001 0.000 0.278 271 L C -0.426 176.480 176.870 0.059 0.000 1.113 271 L CA -0.012 54.880 54.840 0.086 0.000 0.849 271 L CB 0.464 42.569 42.059 0.076 0.000 1.155 271 L HN 0.436 nan 8.230 nan 0.000 0.452 272 L N 3.529 124.791 121.223 0.065 0.000 2.316 272 L HA 0.389 4.728 4.340 -0.001 0.000 0.280 272 L C 0.836 177.730 176.870 0.039 0.000 1.006 272 L CA -0.581 54.278 54.840 0.032 0.000 0.836 272 L CB 1.537 43.610 42.059 0.024 0.000 1.221 272 L HN 0.888 nan 8.230 nan 0.000 0.418 273 G N 1.896 110.709 108.800 0.021 0.000 2.352 273 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.283 273 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.283 273 G C -0.000 174.937 174.900 0.062 0.000 0.946 273 G CA 0.872 45.985 45.100 0.022 0.000 1.317 273 G HN 0.638 nan 8.290 nan 0.000 0.478 274 T N -0.909 113.699 114.554 0.090 0.000 2.883 274 T HA 0.684 5.033 4.350 -0.001 0.000 0.301 274 T C 0.180 174.989 174.700 0.182 0.000 1.158 274 T CA 0.029 62.218 62.100 0.149 0.000 1.007 274 T CB 1.894 70.875 68.868 0.189 0.000 1.186 274 T HN 0.476 nan 8.240 nan 0.000 0.499 275 Q N 2.245 122.175 119.800 0.218 0.000 2.023 275 Q HA 0.278 4.617 4.340 -0.001 0.000 0.221 275 Q C -0.828 175.261 176.000 0.149 0.000 0.806 275 Q CA -0.500 55.446 55.803 0.237 0.000 1.052 275 Q CB 0.250 29.108 28.738 0.199 0.000 1.229 275 Q HN 0.662 nan 8.270 nan 0.000 0.440 276 F N 3.430 123.399 119.950 0.032 0.000 2.580 276 F HA 0.058 4.584 4.527 -0.001 0.000 0.398 276 F C -1.815 173.816 175.800 -0.280 0.000 1.023 276 F CA -0.758 57.167 58.000 -0.125 0.000 1.188 276 F CB 1.083 40.059 39.000 -0.039 0.000 1.005 276 F HN 0.126 nan 8.300 nan 0.000 0.546 277 P HA 0.008 nan 4.420 nan 0.000 0.267 277 P C -0.851 175.762 177.300 -1.145 0.000 1.289 277 P CA 0.419 62.622 63.100 -1.495 0.000 0.866 277 P CB 0.065 30.991 31.700 -1.289 0.000 1.309 278 Y N 1.151 120.889 120.300 -0.936 0.000 2.636 278 Y HA 0.312 4.861 4.550 -0.001 0.000 0.341 278 Y C 1.865 177.766 175.900 0.001 0.000 1.169 278 Y CA -0.458 57.365 58.100 -0.462 0.000 1.498 278 Y CB -0.265 37.813 38.460 -0.637 0.000 1.362 278 Y HN -0.211 nan 8.280 nan 0.000 0.494 279 R N 1.506 122.157 120.500 0.251 0.000 2.159 279 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 279 R C 2.048 178.607 176.300 0.432 0.000 1.131 279 R CA 1.279 57.624 56.100 0.409 0.000 0.982 279 R CB -0.118 30.375 30.300 0.321 0.000 0.868 279 R HN 0.689 nan 8.270 nan 0.000 0.453 280 A N -0.119 122.940 122.820 0.397 0.000 2.168 280 A HA -0.053 4.267 4.320 -0.001 0.000 0.215 280 A C 1.201 178.989 177.584 0.340 0.000 1.152 280 A CA 0.734 52.965 52.037 0.323 0.000 0.716 280 A CB -0.235 18.905 19.000 0.234 0.000 0.794 280 A HN 0.207 nan 8.150 nan 0.000 0.465 281 F N -1.883 118.235 119.950 0.280 0.000 2.732 281 F HA 0.269 4.795 4.527 -0.001 0.000 0.303 281 F C -0.122 175.805 175.800 0.211 0.000 1.110 281 F CA -0.191 58.021 58.000 0.354 0.000 1.355 281 F CB -0.038 39.183 39.000 0.368 0.000 1.081 281 F HN 0.130 nan 8.300 nan 0.000 0.565 282 Y N 1.791 122.331 120.300 0.400 0.000 2.342 282 Y HA 0.365 4.915 4.550 -0.001 0.000 0.334 282 Y C -1.901 174.065 175.900 0.111 0.000 1.067 282 Y CA -3.960 54.280 58.100 0.234 0.000 1.128 282 Y CB 0.338 38.941 38.460 0.238 0.000 1.200 282 Y HN -0.179 nan 8.280 nan 0.000 0.464 283 P HA -0.011 nan 4.420 nan 0.000 0.265 283 P C 0.347 177.696 177.300 0.082 0.000 1.193 283 P CA 0.288 63.430 63.100 0.070 0.000 0.765 283 P CB 1.026 32.743 31.700 0.028 0.000 0.823 284 T N -1.265 113.318 114.554 0.048 0.000 2.976 284 T HA -0.002 4.347 4.350 -0.001 0.000 0.257 284 T C 0.509 175.219 174.700 0.017 0.000 1.051 284 T CA 0.783 62.909 62.100 0.044 0.000 1.141 284 T CB -0.175 68.718 68.868 0.042 0.000 0.881 284 T HN 0.308 nan 8.240 nan 0.000 0.461 285 D N 2.111 122.510 120.400 -0.002 0.000 3.123 285 D HA 0.649 5.288 4.640 -0.001 0.000 0.305 285 D C -0.468 175.816 176.300 -0.026 0.000 1.373 285 D CA -0.112 53.880 54.000 -0.014 0.000 0.889 285 D CB 0.580 41.367 40.800 -0.021 0.000 1.070 285 D HN 0.519 nan 8.370 nan 0.000 0.494 286 A N 0.362 123.170 122.820 -0.019 0.000 2.498 286 A HA 0.469 4.788 4.320 -0.001 0.000 0.298 286 A C -0.181 177.394 177.584 -0.016 0.000 1.075 286 A CA -0.808 51.212 52.037 -0.028 0.000 0.714 286 A CB 1.891 20.872 19.000 -0.032 0.000 1.299 286 A HN -0.031 nan 8.150 nan 0.000 0.407 287 K N 1.453 121.842 120.400 -0.018 0.000 2.402 287 K HA 0.283 4.602 4.320 -0.001 0.000 0.285 287 K C -0.906 175.690 176.600 -0.007 0.000 1.054 287 K CA 0.518 56.799 56.287 -0.010 0.000 1.001 287 K CB 0.042 32.538 32.500 -0.005 0.000 0.946 287 K HN 0.535 nan 8.250 nan 0.000 0.473 288 I N 6.133 126.694 120.570 -0.014 0.000 2.315 288 I HA 0.241 4.411 4.170 -0.001 0.000 0.291 288 I C 0.001 176.107 176.117 -0.019 0.000 1.006 288 I CA -0.525 60.762 61.300 -0.022 0.000 1.265 288 I CB 0.832 38.793 38.000 -0.065 0.000 1.387 288 I HN 0.367 nan 8.210 nan 0.000 0.475 289 I N 6.447 127.015 120.570 -0.002 0.000 2.378 289 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 289 I C -0.280 175.837 176.117 0.001 0.000 0.992 289 I CA -0.496 60.805 61.300 0.002 0.000 1.154 289 I CB 1.646 39.658 38.000 0.021 0.000 1.315 289 I HN 0.586 nan 8.210 nan 0.000 0.448 290 Q N 6.805 126.598 119.800 -0.012 0.000 2.331 290 Q HA 0.630 4.969 4.340 -0.001 0.000 0.267 290 Q C -1.484 174.508 176.000 -0.014 0.000 1.006 290 Q CA -0.602 55.195 55.803 -0.010 0.000 0.818 290 Q CB 2.102 30.827 28.738 -0.022 0.000 1.276 290 Q HN 0.623 nan 8.270 nan 0.000 0.450 291 I N 3.343 123.905 120.570 -0.014 0.000 2.378 291 I HA 0.475 4.644 4.170 -0.001 0.000 0.291 291 I C -0.705 175.398 176.117 -0.023 0.000 0.992 291 I CA -0.530 60.752 61.300 -0.029 0.000 1.154 291 I CB 1.681 39.650 38.000 -0.052 0.000 1.315 291 I HN 0.608 nan 8.210 nan 0.000 0.448 292 D N 5.026 125.409 120.400 -0.027 0.000 2.717 292 D HA 0.185 4.825 4.640 -0.001 0.000 0.223 292 D C 0.016 176.295 176.300 -0.034 0.000 1.240 292 D CA -0.472 53.511 54.000 -0.027 0.000 0.801 292 D CB 2.831 43.620 40.800 -0.018 0.000 1.556 292 D HN 0.288 nan 8.370 nan 0.000 0.462 293 I N 1.825 122.370 120.570 -0.042 0.000 2.928 293 I HA 0.014 4.183 4.170 -0.001 0.000 0.266 293 I C 0.193 176.286 176.117 -0.040 0.000 1.234 293 I CA 0.787 62.062 61.300 -0.041 0.000 1.483 293 I CB -0.519 37.453 38.000 -0.045 0.000 1.097 293 I HN 0.275 nan 8.210 nan 0.000 0.455 294 N N 1.723 120.396 118.700 -0.045 0.000 2.479 294 N HA 0.248 4.988 4.740 -0.001 0.000 0.261 294 N C -1.903 173.591 175.510 -0.027 0.000 0.979 294 N CA -2.227 50.800 53.050 -0.038 0.000 0.930 294 N CB 1.731 40.184 38.487 -0.056 0.000 1.172 294 N HN -0.134 nan 8.380 nan 0.000 0.499 295 P HA -0.144 nan 4.420 nan 0.000 0.217 295 P C 0.816 178.106 177.300 -0.016 0.000 1.148 295 P CA 1.009 64.099 63.100 -0.017 0.000 0.828 295 P CB 0.160 31.852 31.700 -0.013 0.000 0.783 296 A N -0.326 122.488 122.820 -0.010 0.000 2.178 296 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 296 A C 2.302 179.874 177.584 -0.019 0.000 1.157 296 A CA 1.494 53.526 52.037 -0.008 0.000 0.689 296 A CB -1.164 17.843 19.000 0.012 0.000 0.787 296 A HN 0.181 nan 8.150 nan 0.000 0.465 297 S N -0.470 115.219 115.700 -0.019 0.000 2.446 297 S HA 0.183 4.652 4.470 -0.001 0.000 0.225 297 S C 0.697 175.282 174.600 -0.025 0.000 1.016 297 S CA -0.072 58.120 58.200 -0.013 0.000 0.943 297 S CB -0.181 63.016 63.200 -0.005 0.000 0.786 297 S HN 0.529 nan 8.310 nan 0.000 0.508 298 I N 2.419 122.971 120.570 -0.029 0.000 2.483 298 I HA 0.189 4.359 4.170 -0.001 0.000 0.291 298 I C 1.336 177.423 176.117 -0.049 0.000 1.112 298 I CA 0.147 61.428 61.300 -0.032 0.000 1.350 298 I CB -0.137 37.847 38.000 -0.028 0.000 1.419 298 I HN 0.400 nan 8.210 nan 0.000 0.523 299 G N 4.652 113.417 108.800 -0.059 0.000 2.143 299 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.249 299 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.249 299 G C 1.021 175.857 174.900 -0.108 0.000 0.981 299 G CA 0.283 45.340 45.100 -0.073 0.000 0.665 299 G HN 0.784 nan 8.290 nan 0.000 0.528 300 A N -0.667 122.053 122.820 -0.166 0.000 2.019 300 A HA 0.130 4.449 4.320 -0.001 0.000 0.219 300 A C 1.693 178.939 177.584 -0.564 0.000 1.164 300 A CA 2.079 53.886 52.037 -0.383 0.000 0.644 300 A CB -0.286 18.421 19.000 -0.489 0.000 0.805 300 A HN 0.698 nan 8.150 nan 0.000 0.449 301 H N -2.056 117.031 119.070 0.028 0.000 3.540 301 H HA 0.232 4.788 4.556 -0.001 0.000 0.259 301 H C 0.061 175.428 175.328 0.064 0.000 1.197 301 H CA 0.608 56.708 56.048 0.087 0.000 1.136 301 H CB 0.299 30.162 29.762 0.167 0.000 1.605 301 H HN 0.597 nan 8.280 nan 0.000 0.657 302 S N 0.264 115.954 115.700 -0.017 0.000 2.688 302 S HA 0.468 4.937 4.470 -0.001 0.000 0.275 302 S C -0.628 173.917 174.600 -0.091 0.000 1.175 302 S CA -1.077 57.042 58.200 -0.135 0.000 0.818 302 S CB 2.826 65.673 63.200 -0.590 0.000 1.157 302 S HN 0.265 nan 8.310 nan 0.000 0.482 303 K N -0.027 120.330 120.400 -0.072 0.000 2.138 303 K HA 0.696 5.015 4.320 -0.001 0.000 0.251 303 K C -1.054 175.504 176.600 -0.071 0.000 1.015 303 K CA -0.791 55.467 56.287 -0.048 0.000 0.917 303 K CB 0.703 33.189 32.500 -0.023 0.000 1.021 303 K HN 0.398 nan 8.250 nan 0.000 0.485 304 V N 2.327 122.212 119.914 -0.049 0.000 2.482 304 V HA 0.066 4.185 4.120 -0.001 0.000 0.295 304 V C -0.275 175.802 176.094 -0.028 0.000 1.026 304 V CA -0.726 61.546 62.300 -0.045 0.000 0.856 304 V CB 1.427 33.224 31.823 -0.044 0.000 1.001 304 V HN 0.912 nan 8.190 nan 0.000 0.424 305 D N 3.255 123.641 120.400 -0.023 0.000 2.183 305 D HA 0.094 4.733 4.640 -0.001 0.000 0.205 305 D C 0.493 176.787 176.300 -0.009 0.000 0.962 305 D CA 1.076 55.068 54.000 -0.013 0.000 0.849 305 D CB 0.774 41.569 40.800 -0.009 0.000 0.978 305 D HN 0.408 nan 8.370 nan 0.000 0.488 306 M N 0.638 120.232 119.600 -0.010 0.000 2.267 306 M HA 0.476 4.955 4.480 -0.001 0.000 0.289 306 M C -2.060 174.232 176.300 -0.013 0.000 1.043 306 M CA -0.465 54.831 55.300 -0.008 0.000 0.928 306 M CB 2.504 35.103 32.600 -0.001 0.000 1.613 306 M HN -0.190 nan 8.290 nan 0.000 0.450 307 A N 5.023 127.834 122.820 -0.015 0.000 2.331 307 A HA 0.836 5.155 4.320 -0.001 0.000 0.320 307 A C -1.761 175.812 177.584 -0.019 0.000 1.138 307 A CA -0.570 51.456 52.037 -0.018 0.000 0.790 307 A CB 0.953 19.941 19.000 -0.021 0.000 1.206 307 A HN 0.709 nan 8.150 nan 0.000 0.470 308 L N 2.714 123.923 121.223 -0.022 0.000 2.376 308 L HA 0.389 4.728 4.340 -0.001 0.000 0.275 308 L C -0.197 176.656 176.870 -0.029 0.000 0.987 308 L CA -0.386 54.438 54.840 -0.026 0.000 0.828 308 L CB 1.719 43.759 42.059 -0.032 0.000 1.249 308 L HN 0.418 nan 8.230 nan 0.000 0.409 309 V N 2.802 122.700 119.914 -0.026 0.000 2.479 309 V HA 0.706 4.825 4.120 -0.001 0.000 0.281 309 V C 0.784 176.858 176.094 -0.032 0.000 1.031 309 V CA 0.314 62.597 62.300 -0.028 0.000 1.038 309 V CB 0.431 32.239 31.823 -0.023 0.000 0.981 309 V HN 0.919 nan 8.190 nan 0.000 0.478 310 G N 3.425 112.203 108.800 -0.036 0.000 2.596 310 G HA2 0.383 4.343 3.960 -0.001 0.000 0.296 310 G HA3 0.383 4.343 3.960 -0.001 0.000 0.296 310 G C -1.487 173.386 174.900 -0.044 0.000 1.513 310 G CA -0.876 44.199 45.100 -0.042 0.000 0.851 310 G HN 0.678 nan 8.290 nan 0.000 0.548 311 D N 1.699 122.074 120.400 -0.041 0.000 2.401 311 D HA 0.114 4.754 4.640 -0.001 0.000 0.254 311 D C 1.797 178.064 176.300 -0.054 0.000 1.192 311 D CA -0.511 53.465 54.000 -0.041 0.000 0.885 311 D CB 0.477 41.258 40.800 -0.031 0.000 1.147 311 D HN 0.134 nan 8.370 nan 0.000 0.478 312 I N 3.995 124.532 120.570 -0.056 0.000 2.194 312 I HA -0.267 3.902 4.170 -0.001 0.000 0.246 312 I C 2.176 178.247 176.117 -0.078 0.000 1.093 312 I CA 1.402 62.658 61.300 -0.073 0.000 1.355 312 I CB -0.917 37.048 38.000 -0.058 0.000 1.046 312 I HN 0.661 nan 8.210 nan 0.000 0.413 313 K N 1.150 121.521 120.400 -0.050 0.000 1.973 313 K HA -0.201 4.118 4.320 -0.001 0.000 0.212 313 K C 2.384 178.956 176.600 -0.046 0.000 1.047 313 K CA 2.387 58.651 56.287 -0.037 0.000 0.937 313 K CB -0.071 32.421 32.500 -0.014 0.000 0.721 313 K HN 0.384 nan 8.250 nan 0.000 0.440 314 S N -0.247 115.429 115.700 -0.040 0.000 2.402 314 S HA -0.110 4.359 4.470 -0.001 0.000 0.229 314 S C 1.932 176.497 174.600 -0.057 0.000 1.021 314 S CA 1.711 59.888 58.200 -0.038 0.000 0.974 314 S CB -0.650 62.534 63.200 -0.027 0.000 0.800 314 S HN 0.360 nan 8.310 nan 0.000 0.484 315 T N 3.251 117.759 114.554 -0.077 0.000 2.674 315 T HA 0.093 4.442 4.350 -0.001 0.000 0.265 315 T C 1.754 176.365 174.700 -0.149 0.000 1.039 315 T CA 1.553 63.591 62.100 -0.105 0.000 1.150 315 T CB -0.559 68.238 68.868 -0.118 0.000 0.864 315 T HN 0.324 nan 8.240 nan 0.000 0.427 316 L N 0.249 121.359 121.223 -0.187 0.000 2.083 316 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 316 L C 2.918 179.713 176.870 -0.125 0.000 1.083 316 L CA 1.217 55.909 54.840 -0.248 0.000 0.752 316 L CB -0.498 41.406 42.059 -0.259 0.000 0.899 316 L HN 0.167 nan 8.230 nan 0.000 0.433 317 R N -0.056 120.399 120.500 -0.075 0.000 2.091 317 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 317 R C 2.365 178.646 176.300 -0.032 0.000 1.136 317 R CA 1.651 57.729 56.100 -0.036 0.000 0.959 317 R CB -0.357 29.929 30.300 -0.023 0.000 0.856 317 R HN 0.374 nan 8.270 nan 0.000 0.437 318 A N 0.222 123.014 122.820 -0.045 0.000 1.970 318 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 318 A C 1.924 179.487 177.584 -0.035 0.000 1.170 318 A CA 0.585 52.601 52.037 -0.035 0.000 0.645 318 A CB -0.184 18.794 19.000 -0.037 0.000 0.816 318 A HN 0.218 nan 8.150 nan 0.000 0.447 319 L N -0.277 120.908 121.223 -0.063 0.000 2.156 319 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 319 L C 2.164 179.040 176.870 0.010 0.000 1.095 319 L CA 1.212 56.020 54.840 -0.053 0.000 0.770 319 L CB -0.443 41.528 42.059 -0.148 0.000 0.914 319 L HN 0.382 nan 8.230 nan 0.000 0.439 320 L N -0.067 121.168 121.223 0.020 0.000 1.990 320 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 320 L C -0.250 176.649 176.870 0.049 0.000 1.072 320 L CA 1.574 56.459 54.840 0.075 0.000 0.755 320 L CB -1.890 40.208 42.059 0.066 0.000 0.889 320 L HN 0.233 nan 8.230 nan 0.000 0.432 321 P HA -0.134 nan 4.420 nan 0.000 0.228 321 P C 1.448 178.755 177.300 0.011 0.000 1.151 321 P CA 1.239 64.349 63.100 0.016 0.000 0.770 321 P CB 0.050 31.755 31.700 0.009 0.000 0.786 322 L N -2.379 118.852 121.223 0.014 0.000 2.567 322 L HA 0.108 4.448 4.340 -0.001 0.000 0.225 322 L C 0.356 177.229 176.870 0.004 0.000 1.119 322 L CA 0.058 54.901 54.840 0.005 0.000 0.871 322 L CB 0.193 42.252 42.059 0.001 0.000 1.036 322 L HN -0.255 nan 8.230 nan 0.000 0.459 323 V N 1.427 121.355 119.914 0.023 0.000 2.357 323 V HA 0.127 4.246 4.120 -0.001 0.000 0.284 323 V C 0.148 176.236 176.094 -0.010 0.000 1.018 323 V CA -0.858 61.452 62.300 0.017 0.000 0.841 323 V CB 1.384 33.260 31.823 0.089 0.000 0.991 323 V HN 0.286 nan 8.190 nan 0.000 0.437 324 E N 3.112 123.289 120.200 -0.039 0.000 2.366 324 E HA 0.315 4.664 4.350 -0.001 0.000 0.266 324 E C -0.140 176.431 176.600 -0.047 0.000 1.051 324 E CA -0.666 55.711 56.400 -0.039 0.000 0.884 324 E CB 1.293 30.965 29.700 -0.046 0.000 1.006 324 E HN 0.689 nan 8.360 nan 0.000 0.417 325 E N 2.353 122.531 120.200 -0.036 0.000 2.415 325 E HA -0.020 4.329 4.350 -0.001 0.000 0.260 325 E C -0.774 175.801 176.600 -0.043 0.000 1.016 325 E CA -0.043 56.333 56.400 -0.041 0.000 0.924 325 E CB 0.512 30.198 29.700 -0.023 0.000 0.961 325 E HN 0.290 nan 8.360 nan 0.000 0.459 326 K N 3.257 123.623 120.400 -0.057 0.000 2.249 326 K HA 0.276 4.595 4.320 -0.001 0.000 0.280 326 K C 0.214 176.800 176.600 -0.023 0.000 1.033 326 K CA 0.118 56.380 56.287 -0.043 0.000 0.946 326 K CB 1.515 33.982 32.500 -0.056 0.000 1.005 326 K HN 0.636 nan 8.250 nan 0.000 0.469 327 A N 2.206 125.022 122.820 -0.008 0.000 1.973 327 A HA -0.034 4.285 4.320 -0.001 0.000 0.210 327 A C 0.573 178.165 177.584 0.014 0.000 1.200 327 A CA 0.388 52.428 52.037 0.003 0.000 0.707 327 A CB 0.061 19.064 19.000 0.005 0.000 0.862 327 A HN 0.755 nan 8.150 nan 0.000 0.461 328 D N 1.192 121.602 120.400 0.016 0.000 2.434 328 D HA 0.070 4.710 4.640 -0.001 0.000 0.252 328 D C 0.708 177.037 176.300 0.048 0.000 1.185 328 D CA 0.251 54.270 54.000 0.031 0.000 0.886 328 D CB 0.314 41.134 40.800 0.033 0.000 1.148 328 D HN 0.516 nan 8.370 nan 0.000 0.483 329 R N 2.759 123.293 120.500 0.056 0.000 2.642 329 R HA 0.177 4.516 4.340 -0.001 0.000 0.435 329 R C 1.186 177.532 176.300 0.076 0.000 1.046 329 R CA -0.630 55.514 56.100 0.074 0.000 1.103 329 R CB 0.107 30.442 30.300 0.059 0.000 1.425 329 R HN 0.181 nan 8.270 nan 0.000 0.586 330 K N 0.732 121.186 120.400 0.090 0.000 2.057 330 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 330 K C 1.181 177.855 176.600 0.123 0.000 1.049 330 K CA 1.404 57.739 56.287 0.080 0.000 0.931 330 K CB -0.149 32.400 32.500 0.081 0.000 0.714 330 K HN 0.229 nan 8.250 nan 0.000 0.440 331 F N 1.943 121.921 119.950 0.046 0.000 2.069 331 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 331 F C 1.915 177.766 175.800 0.085 0.000 1.113 331 F CA 1.378 59.437 58.000 0.099 0.000 1.214 331 F CB -0.659 38.407 39.000 0.111 0.000 0.978 331 F HN 0.107 nan 8.300 nan 0.000 0.474 332 L N 0.730 121.947 121.223 -0.010 0.000 2.012 332 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 332 L C 1.988 178.785 176.870 -0.121 0.000 1.073 332 L CA 2.227 57.008 54.840 -0.100 0.000 0.748 332 L CB -1.343 40.749 42.059 0.056 0.000 0.891 332 L HN 0.080 nan 8.230 nan 0.000 0.431 333 D N -0.261 120.095 120.400 -0.073 0.000 2.117 333 D HA -0.216 4.423 4.640 -0.001 0.000 0.197 333 D C 2.128 178.323 176.300 -0.174 0.000 0.987 333 D CA 1.477 55.422 54.000 -0.092 0.000 0.829 333 D CB -0.076 40.687 40.800 -0.061 0.000 0.961 333 D HN 0.281 nan 8.370 nan 0.000 0.460 334 K N 1.380 121.634 120.400 -0.244 0.000 2.103 334 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 334 K C 1.767 178.027 176.600 -0.566 0.000 1.048 334 K CA 1.578 57.597 56.287 -0.447 0.000 0.930 334 K CB -0.520 31.647 32.500 -0.554 0.000 0.716 334 K HN 0.019 nan 8.250 nan 0.000 0.444 335 A N 0.786 123.338 122.820 -0.447 0.000 1.845 335 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 335 A C 2.266 179.789 177.584 -0.102 0.000 1.195 335 A CA 1.700 53.591 52.037 -0.243 0.000 0.616 335 A CB -0.883 17.983 19.000 -0.223 0.000 0.832 335 A HN 0.312 nan 8.150 nan 0.000 0.443 336 L N -0.647 120.524 121.223 -0.087 0.000 2.021 336 L HA -0.289 4.051 4.340 -0.001 0.000 0.215 336 L C 2.684 179.540 176.870 -0.024 0.000 1.074 336 L CA 2.031 56.866 54.840 -0.009 0.000 0.760 336 L CB -0.573 41.465 42.059 -0.035 0.000 0.889 336 L HN 0.503 nan 8.230 nan 0.000 0.433 337 E N 0.255 120.394 120.200 -0.103 0.000 2.070 337 E HA -0.294 4.055 4.350 -0.001 0.000 0.197 337 E C 1.899 178.443 176.600 -0.092 0.000 1.004 337 E CA 1.800 58.129 56.400 -0.118 0.000 0.805 337 E CB -0.314 29.284 29.700 -0.170 0.000 0.744 337 E HN 0.407 nan 8.360 nan 0.000 0.451 338 D N -1.323 119.017 120.400 -0.100 0.000 2.144 338 D HA -0.199 4.440 4.640 -0.001 0.000 0.199 338 D C 1.753 178.123 176.300 0.116 0.000 0.984 338 D CA 1.018 55.018 54.000 0.000 0.000 0.834 338 D CB -0.173 40.660 40.800 0.055 0.000 0.955 338 D HN 0.293 nan 8.370 nan 0.000 0.465 339 Y N 2.093 122.375 120.300 -0.031 0.000 2.200 339 Y HA -0.063 4.486 4.550 -0.001 0.000 0.290 339 Y C 2.364 178.191 175.900 -0.122 0.000 1.137 339 Y CA 1.397 59.464 58.100 -0.055 0.000 1.163 339 Y CB -0.297 38.129 38.460 -0.058 0.000 0.988 339 Y HN -0.110 nan 8.280 nan 0.000 0.518 340 R N -0.254 120.118 120.500 -0.213 0.000 2.081 340 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 340 R C 1.907 178.076 176.300 -0.217 0.000 1.131 340 R CA 1.584 57.501 56.100 -0.306 0.000 0.960 340 R CB -0.606 29.578 30.300 -0.193 0.000 0.856 340 R HN 0.283 nan 8.270 nan 0.000 0.436 341 D N 0.477 120.808 120.400 -0.116 0.000 2.218 341 D HA -0.095 4.544 4.640 -0.001 0.000 0.204 341 D C 1.662 177.938 176.300 -0.040 0.000 0.976 341 D CA 1.245 55.205 54.000 -0.066 0.000 0.853 341 D CB 0.085 40.865 40.800 -0.033 0.000 0.939 341 D HN 0.262 nan 8.370 nan 0.000 0.481 342 A N 0.268 123.069 122.820 -0.031 0.000 1.930 342 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 342 A C 1.946 179.492 177.584 -0.062 0.000 1.176 342 A CA 0.556 52.620 52.037 0.044 0.000 0.632 342 A CB -0.297 18.825 19.000 0.203 0.000 0.819 342 A HN 0.232 nan 8.150 nan 0.000 0.445 343 R N 0.475 120.765 120.500 -0.349 0.000 2.343 343 R HA 0.032 4.371 4.340 -0.001 0.000 0.202 343 R C 0.452 176.664 176.300 -0.146 0.000 1.023 343 R CA 0.222 56.082 56.100 -0.401 0.000 1.084 343 R CB -0.550 29.366 30.300 -0.640 0.000 0.956 343 R HN 0.394 nan 8.270 nan 0.000 0.478 344 K N 1.149 121.501 120.400 -0.080 0.000 2.436 344 K HA -0.000 4.319 4.320 -0.001 0.000 0.282 344 K C 0.688 177.304 176.600 0.027 0.000 1.044 344 K CA 0.960 57.230 56.287 -0.027 0.000 1.028 344 K CB 0.263 32.754 32.500 -0.015 0.000 0.919 344 K HN 0.348 nan 8.250 nan 0.000 0.474 345 G N 3.447 112.265 108.800 0.029 0.000 2.176 345 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.232 345 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.232 345 G C 0.427 175.390 174.900 0.105 0.000 0.986 345 G CA 0.123 45.258 45.100 0.058 0.000 0.643 345 G HN 0.596 nan 8.290 nan 0.000 0.522 346 L N 1.212 122.505 121.223 0.117 0.000 2.131 346 L HA 0.169 4.508 4.340 -0.001 0.000 0.210 346 L C 2.048 179.053 176.870 0.225 0.000 1.092 346 L CA 2.927 57.880 54.840 0.188 0.000 0.759 346 L CB -0.413 41.712 42.059 0.111 0.000 0.903 346 L HN 0.285 nan 8.230 nan 0.000 0.435 347 D N -1.220 119.255 120.400 0.125 0.000 2.289 347 D HA -0.103 4.536 4.640 -0.001 0.000 0.207 347 D C 1.614 177.932 176.300 0.030 0.000 0.966 347 D CA 0.570 54.625 54.000 0.092 0.000 0.868 347 D CB -0.048 40.776 40.800 0.039 0.000 0.943 347 D HN 0.261 nan 8.370 nan 0.000 0.514 348 D N 0.378 120.790 120.400 0.019 0.000 2.303 348 D HA -0.194 4.445 4.640 -0.001 0.000 0.190 348 D C 1.670 177.901 176.300 -0.116 0.000 1.011 348 D CA 1.079 55.059 54.000 -0.033 0.000 0.860 348 D CB -0.174 40.619 40.800 -0.011 0.000 0.961 348 D HN 0.237 nan 8.370 nan 0.000 0.453 349 L N -0.509 120.631 121.223 -0.137 0.000 2.585 349 L HA 0.267 4.607 4.340 -0.001 0.000 0.226 349 L C 1.066 177.762 176.870 -0.290 0.000 1.113 349 L CA 0.039 54.659 54.840 -0.368 0.000 0.876 349 L CB 0.024 41.854 42.059 -0.382 0.000 1.072 349 L HN -0.070 nan 8.230 nan 0.000 0.468 350 A N 2.039 124.788 122.820 -0.118 0.000 3.033 350 A HA 0.194 4.513 4.320 -0.001 0.000 0.250 350 A C 0.307 177.890 177.584 -0.002 0.000 1.633 350 A CA 0.028 52.033 52.037 -0.054 0.000 1.290 350 A CB -0.834 18.151 19.000 -0.025 0.000 1.048 350 A HN 0.366 nan 8.150 nan 0.000 0.648 351 K N -0.538 119.743 120.400 -0.199 0.000 2.536 351 K HA 0.573 4.892 4.320 -0.001 0.000 0.269 351 K C -3.427 172.662 176.600 -0.852 0.000 0.965 351 K CA -2.251 53.765 56.287 -0.451 0.000 0.860 351 K CB 1.366 33.722 32.500 -0.240 0.000 1.423 351 K HN -0.055 nan 8.250 nan 0.000 0.438 352 P HA -0.086 nan 4.420 nan 0.000 0.266 352 P C -0.592 176.510 177.300 -0.330 0.000 1.193 352 P CA 0.180 62.809 63.100 -0.784 0.000 0.770 352 P CB 0.888 32.335 31.700 -0.421 0.000 0.836 353 S N 0.204 115.798 115.700 -0.176 0.000 2.595 353 S HA 0.271 4.740 4.470 -0.001 0.000 0.281 353 S C 0.955 175.530 174.600 -0.042 0.000 1.117 353 S CA -0.494 57.674 58.200 -0.053 0.000 0.873 353 S CB 1.758 65.006 63.200 0.080 0.000 1.108 353 S HN 0.322 nan 8.310 nan 0.000 0.477 354 E N 2.068 122.254 120.200 -0.023 0.000 2.028 354 E HA 0.050 4.399 4.350 -0.001 0.000 0.191 354 E C 0.716 177.300 176.600 -0.026 0.000 0.988 354 E CA 1.722 58.108 56.400 -0.023 0.000 0.799 354 E CB 0.042 29.733 29.700 -0.015 0.000 0.755 354 E HN 0.623 nan 8.360 nan 0.000 0.447 355 K N -0.239 120.144 120.400 -0.028 0.000 2.879 355 K HA 0.542 4.861 4.320 -0.001 0.000 0.287 355 K C 0.406 176.962 176.600 -0.074 0.000 0.988 355 K CA -0.247 56.014 56.287 -0.043 0.000 1.528 355 K CB -0.324 32.154 32.500 -0.038 0.000 2.046 355 K HN 0.099 nan 8.250 nan 0.000 0.785 356 A N 1.176 123.932 122.820 -0.107 0.000 2.536 356 A HA 0.090 4.409 4.320 -0.001 0.000 0.234 356 A C 0.187 177.651 177.584 -0.200 0.000 1.076 356 A CA 0.120 52.073 52.037 -0.139 0.000 0.769 356 A CB -0.596 18.317 19.000 -0.145 0.000 1.020 356 A HN 0.455 nan 8.150 nan 0.000 0.508 357 I N 2.216 122.699 120.570 -0.144 0.000 2.416 357 I HA 0.141 4.311 4.170 -0.001 0.000 0.288 357 I C 0.156 176.185 176.117 -0.146 0.000 1.051 357 I CA -0.225 61.021 61.300 -0.091 0.000 1.375 357 I CB 0.323 38.304 38.000 -0.031 0.000 1.407 357 I HN 0.563 nan 8.210 nan 0.000 0.516 358 H N 7.526 126.583 119.070 -0.021 0.000 2.767 358 H HA 0.107 4.662 4.556 -0.001 0.000 0.316 358 H C -1.582 173.655 175.328 -0.151 0.000 1.059 358 H CA -1.444 54.562 56.048 -0.071 0.000 1.461 358 H CB 1.214 30.924 29.762 -0.087 0.000 1.475 358 H HN 0.370 nan 8.280 nan 0.000 0.531 359 P HA -0.224 nan 4.420 nan 0.000 0.216 359 P C 1.667 178.596 177.300 -0.619 0.000 1.153 359 P CA 1.441 64.344 63.100 -0.329 0.000 0.858 359 P CB 0.326 31.734 31.700 -0.488 0.000 0.789 360 Q N -1.448 117.855 119.800 -0.828 0.000 2.124 360 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 360 Q C 2.144 177.745 176.000 -0.666 0.000 0.977 360 Q CA 1.538 56.791 55.803 -0.916 0.000 0.850 360 Q CB -1.772 26.599 28.738 -0.612 0.000 0.901 360 Q HN 0.301 nan 8.270 nan 0.000 0.429 361 Y N 2.187 122.238 120.300 -0.415 0.000 2.097 361 Y HA -0.237 4.312 4.550 -0.001 0.000 0.282 361 Y C 2.304 178.069 175.900 -0.225 0.000 1.152 361 Y CA 1.311 59.254 58.100 -0.262 0.000 1.136 361 Y CB -0.691 37.695 38.460 -0.125 0.000 0.975 361 Y HN 0.127 nan 8.280 nan 0.000 0.498 362 L N 0.835 121.864 121.223 -0.323 0.000 1.997 362 L HA -0.225 4.114 4.340 -0.001 0.000 0.216 362 L C 2.479 179.204 176.870 -0.241 0.000 1.074 362 L CA 2.538 57.150 54.840 -0.379 0.000 0.763 362 L CB -1.563 40.227 42.059 -0.448 0.000 0.890 362 L HN 0.308 nan 8.230 nan 0.000 0.434 363 A N -1.276 121.457 122.820 -0.145 0.000 1.908 363 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 363 A C 2.327 179.890 177.584 -0.035 0.000 1.181 363 A CA 1.920 53.980 52.037 0.038 0.000 0.627 363 A CB -0.807 18.292 19.000 0.164 0.000 0.818 363 A HN 0.698 nan 8.150 nan 0.000 0.445 364 Q N -1.148 118.505 119.800 -0.245 0.000 2.096 364 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 364 Q C 2.122 178.096 176.000 -0.043 0.000 0.982 364 Q CA 1.776 57.517 55.803 -0.103 0.000 0.850 364 Q CB -0.135 28.509 28.738 -0.157 0.000 0.901 364 Q HN 0.647 nan 8.270 nan 0.000 0.422 365 Q N 0.091 119.811 119.800 -0.133 0.000 2.123 365 Q HA -0.074 4.265 4.340 -0.001 0.000 0.199 365 Q C 2.143 178.260 176.000 0.195 0.000 0.966 365 Q CA 0.920 56.711 55.803 -0.019 0.000 0.845 365 Q CB -0.144 28.494 28.738 -0.167 0.000 0.907 365 Q HN 0.514 nan 8.270 nan 0.000 0.439 366 I N 0.416 121.088 120.570 0.170 0.000 2.142 366 I HA -0.268 3.901 4.170 -0.001 0.000 0.240 366 I C 2.514 178.853 176.117 0.370 0.000 1.078 366 I CA 1.324 62.833 61.300 0.348 0.000 1.343 366 I CB -0.363 37.832 38.000 0.325 0.000 1.046 366 I HN 0.138 nan 8.210 nan 0.000 0.405 367 S N -0.474 115.348 115.700 0.203 0.000 2.419 367 S HA -0.279 4.190 4.470 -0.001 0.000 0.233 367 S C 2.122 176.831 174.600 0.182 0.000 1.016 367 S CA 1.443 59.728 58.200 0.142 0.000 0.974 367 S CB -0.534 62.703 63.200 0.062 0.000 0.786 367 S HN 0.522 nan 8.310 nan 0.000 0.492 368 H N -1.276 117.791 119.070 -0.006 0.000 2.343 368 H HA -0.008 4.547 4.556 -0.001 0.000 0.303 368 H C 1.246 176.468 175.328 -0.177 0.000 1.068 368 H CA 1.636 57.569 56.048 -0.192 0.000 1.359 368 H CB -0.126 29.358 29.762 -0.464 0.000 1.402 368 H HN 0.552 nan 8.280 nan 0.000 0.515 369 F N 1.074 121.061 119.950 0.062 0.000 2.664 369 F HA 0.277 4.803 4.527 -0.001 0.000 0.296 369 F C 1.591 177.564 175.800 0.287 0.000 1.125 369 F CA 0.338 58.389 58.000 0.086 0.000 1.444 369 F CB -0.207 38.875 39.000 0.137 0.000 1.114 369 F HN 0.110 nan 8.300 nan 0.000 0.576 370 A N 0.782 123.842 122.820 0.399 0.000 2.386 370 A HA 0.570 4.889 4.320 -0.001 0.000 0.246 370 A C 0.662 178.193 177.584 -0.088 0.000 1.089 370 A CA -0.133 51.842 52.037 -0.103 0.000 0.790 370 A CB -0.242 18.825 19.000 0.111 0.000 1.042 370 A HN 0.240 nan 8.150 nan 0.000 0.497 371 A N 0.467 123.131 122.820 -0.260 0.000 2.483 371 A HA 0.330 4.649 4.320 -0.001 0.000 0.238 371 A C 1.145 178.693 177.584 -0.060 0.000 1.070 371 A CA 0.368 52.316 52.037 -0.149 0.000 0.770 371 A CB 0.073 18.950 19.000 -0.204 0.000 1.008 371 A HN 0.961 nan 8.150 nan 0.000 0.497 372 D N 0.725 121.108 120.400 -0.029 0.000 2.350 372 D HA -0.151 4.488 4.640 -0.001 0.000 0.216 372 D C 0.285 176.574 176.300 -0.018 0.000 0.968 372 D CA 1.323 55.322 54.000 -0.001 0.000 0.894 372 D CB 0.070 40.867 40.800 -0.004 0.000 0.909 372 D HN 0.624 nan 8.370 nan 0.000 0.520 373 D N -0.372 119.994 120.400 -0.056 0.000 2.599 373 D HA 0.211 4.850 4.640 -0.001 0.000 0.249 373 D C 0.177 176.405 176.300 -0.120 0.000 1.313 373 D CA -0.564 53.395 54.000 -0.069 0.000 0.815 373 D CB -0.246 40.514 40.800 -0.067 0.000 1.077 373 D HN 0.154 nan 8.370 nan 0.000 0.492 374 A N 0.813 123.515 122.820 -0.195 0.000 2.483 374 A HA 0.393 4.712 4.320 -0.001 0.000 0.238 374 A C 0.400 177.716 177.584 -0.447 0.000 1.070 374 A CA -0.090 51.694 52.037 -0.421 0.000 0.770 374 A CB 0.149 18.709 19.000 -0.733 0.000 1.008 374 A HN 0.380 nan 8.150 nan 0.000 0.497 375 I N 2.287 122.607 120.570 -0.417 0.000 2.297 375 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 375 I C -0.818 175.099 176.117 -0.334 0.000 1.033 375 I CA 0.013 61.165 61.300 -0.248 0.000 1.253 375 I CB 0.334 38.260 38.000 -0.122 0.000 1.396 375 I HN 0.477 nan 8.210 nan 0.000 0.476 376 F N 3.741 123.702 119.950 0.018 0.000 2.377 376 F HA 0.550 5.076 4.527 -0.001 0.000 0.328 376 F C 0.891 176.718 175.800 0.044 0.000 1.094 376 F CA -0.451 57.576 58.000 0.045 0.000 1.093 376 F CB 1.700 40.748 39.000 0.079 0.000 1.214 376 F HN 0.368 nan 8.300 nan 0.000 0.518 377 T N -1.000 113.691 114.554 0.228 0.000 2.909 377 T HA 0.675 5.024 4.350 -0.001 0.000 0.299 377 T C -1.160 173.607 174.700 0.112 0.000 1.073 377 T CA -0.980 61.188 62.100 0.113 0.000 0.999 377 T CB 1.021 69.898 68.868 0.014 0.000 1.098 377 T HN 0.934 nan 8.240 nan 0.000 0.477 378 C N 1.485 120.811 119.300 0.043 0.000 2.431 378 C HA 0.737 5.196 4.460 -0.001 0.000 0.321 378 C C -0.245 174.701 174.990 -0.072 0.000 1.202 378 C CA -1.022 58.008 59.018 0.021 0.000 1.398 378 C CB 0.377 28.172 27.740 0.091 0.000 2.047 378 C HN 0.907 nan 8.230 nan 0.000 0.465 379 D N 1.838 122.179 120.400 -0.097 0.000 2.443 379 D HA 0.200 4.839 4.640 -0.001 0.000 0.239 379 D C 0.346 176.573 176.300 -0.122 0.000 1.136 379 D CA 0.297 54.218 54.000 -0.132 0.000 0.879 379 D CB 1.386 42.112 40.800 -0.124 0.000 1.195 379 D HN 0.543 nan 8.370 nan 0.000 0.443 380 V N 2.224 122.066 119.914 -0.119 0.000 2.540 380 V HA 0.471 4.590 4.120 -0.001 0.000 0.297 380 V C 1.211 177.238 176.094 -0.112 0.000 1.024 380 V CA 1.179 63.426 62.300 -0.088 0.000 1.105 380 V CB 0.236 32.011 31.823 -0.078 0.000 0.938 380 V HN 0.855 nan 8.190 nan 0.000 0.482 381 G N 3.986 112.708 108.800 -0.129 0.000 2.293 381 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.282 381 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.282 381 G C 0.603 175.309 174.900 -0.323 0.000 1.299 381 G CA 0.321 45.305 45.100 -0.193 0.000 1.018 381 G HN 1.010 nan 8.290 nan 0.000 0.478 382 T N -1.462 112.803 114.554 -0.482 0.000 2.833 382 T HA -0.004 4.345 4.350 -0.001 0.000 0.269 382 T C 0.146 174.380 174.700 -0.777 0.000 1.054 382 T CA 2.403 64.021 62.100 -0.803 0.000 1.135 382 T CB -1.023 67.325 68.868 -0.867 0.000 0.869 382 T HN 0.314 nan 8.240 nan 0.000 0.466 383 P HA -0.036 nan 4.420 nan 0.000 0.219 383 P C 1.587 178.736 177.300 -0.253 0.000 1.146 383 P CA 1.169 63.955 63.100 -0.524 0.000 0.808 383 P CB -0.395 31.017 31.700 -0.479 0.000 0.779 384 T N -1.088 113.345 114.554 -0.202 0.000 2.821 384 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 384 T C 1.777 176.418 174.700 -0.098 0.000 1.046 384 T CA 1.057 63.136 62.100 -0.036 0.000 1.139 384 T CB -0.817 68.082 68.868 0.051 0.000 0.871 384 T HN -0.115 nan 8.240 nan 0.000 0.454 385 V N 0.164 119.903 119.914 -0.292 0.000 2.261 385 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 385 V C 2.105 178.138 176.094 -0.102 0.000 1.047 385 V CA 1.616 63.715 62.300 -0.335 0.000 1.015 385 V CB -0.833 30.586 31.823 -0.674 0.000 0.642 385 V HN 0.657 nan 8.190 nan 0.000 0.446 386 W N 0.019 121.384 121.300 0.107 0.000 2.363 386 W HA -0.069 4.590 4.660 -0.001 0.000 0.296 386 W C 2.650 179.316 176.519 0.245 0.000 1.212 386 W CA 0.540 58.044 57.345 0.265 0.000 1.260 386 W CB -0.501 29.082 29.460 0.206 0.000 1.131 386 W HN 0.203 nan 8.180 nan 0.000 0.530 387 A N 0.889 123.885 122.820 0.294 0.000 1.902 387 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 387 A C 2.067 179.728 177.584 0.128 0.000 1.181 387 A CA 2.202 54.348 52.037 0.183 0.000 0.623 387 A CB -1.130 17.950 19.000 0.134 0.000 0.818 387 A HN 0.226 nan 8.150 nan 0.000 0.443 388 A N -0.582 122.294 122.820 0.094 0.000 1.968 388 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 388 A C 2.222 179.851 177.584 0.075 0.000 1.169 388 A CA 1.301 53.364 52.037 0.043 0.000 0.638 388 A CB -0.288 18.690 19.000 -0.037 0.000 0.812 388 A HN 0.539 nan 8.150 nan 0.000 0.446 389 R N -2.588 117.955 120.500 0.071 0.000 2.173 389 R HA 0.085 4.424 4.340 -0.001 0.000 0.208 389 R C 1.246 177.421 176.300 -0.208 0.000 1.035 389 R CA 1.107 57.177 56.100 -0.050 0.000 1.004 389 R CB -0.095 30.087 30.300 -0.197 0.000 0.917 389 R HN 0.646 nan 8.270 nan 0.000 0.462 390 Y N -0.002 120.420 120.300 0.202 0.000 2.535 390 Y HA 0.241 4.790 4.550 -0.001 0.000 0.266 390 Y C 0.626 176.555 175.900 0.049 0.000 1.088 390 Y CA -0.353 57.829 58.100 0.138 0.000 1.285 390 Y CB 0.478 39.026 38.460 0.147 0.000 1.166 390 Y HN -0.177 nan 8.280 nan 0.000 0.525 391 L N 2.623 123.908 121.223 0.104 0.000 2.500 391 L HA 0.071 4.410 4.340 -0.001 0.000 0.272 391 L C -0.208 176.647 176.870 -0.025 0.000 1.149 391 L CA 0.178 54.962 54.840 -0.094 0.000 0.897 391 L CB 0.315 42.178 42.059 -0.328 0.000 1.178 391 L HN 0.002 nan 8.230 nan 0.000 0.473 392 K N 4.632 125.033 120.400 0.003 0.000 2.285 392 K HA 0.353 4.673 4.320 -0.001 0.000 0.286 392 K C -0.263 176.365 176.600 0.046 0.000 1.072 392 K CA -0.392 55.922 56.287 0.045 0.000 0.913 392 K CB 0.883 33.420 32.500 0.062 0.000 1.067 392 K HN 0.385 nan 8.250 nan 0.000 0.479 393 M N 2.439 122.077 119.600 0.064 0.000 2.291 393 M HA 0.159 4.639 4.480 -0.001 0.000 0.324 393 M C 0.630 176.975 176.300 0.075 0.000 1.148 393 M CA -0.322 55.019 55.300 0.068 0.000 1.104 393 M CB 0.815 33.467 32.600 0.086 0.000 1.483 393 M HN 0.668 nan 8.290 nan 0.000 0.467 394 N N -1.432 117.228 118.700 -0.067 0.000 1.997 394 N HA 0.231 4.970 4.740 -0.001 0.000 0.225 394 N C 0.671 175.726 175.510 -0.757 0.000 1.383 394 N CA 0.439 53.377 53.050 -0.186 0.000 0.770 394 N CB 0.290 38.727 38.487 -0.084 0.000 1.178 394 N HN 0.923 nan 8.380 nan 0.000 0.515 395 G N 0.371 108.541 108.800 -1.049 0.000 2.195 395 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.246 395 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.246 395 G C 0.838 175.443 174.900 -0.491 0.000 0.984 395 G CA 0.735 45.054 45.100 -1.303 0.000 0.633 395 G HN 0.440 nan 8.290 nan 0.000 0.525 396 K N -0.237 119.977 120.400 -0.311 0.000 2.240 396 K HA 0.255 4.575 4.320 -0.001 0.000 0.202 396 K C 1.579 178.122 176.600 -0.094 0.000 1.053 396 K CA -0.175 56.019 56.287 -0.156 0.000 0.973 396 K CB 0.237 32.669 32.500 -0.114 0.000 0.924 396 K HN 0.294 nan 8.250 nan 0.000 0.477 397 R N 1.318 121.782 120.500 -0.061 0.000 2.827 397 R HA 0.145 4.484 4.340 -0.001 0.000 0.269 397 R C 0.060 176.382 176.300 0.037 0.000 1.048 397 R CA 0.331 56.450 56.100 0.032 0.000 1.173 397 R CB 0.406 30.809 30.300 0.171 0.000 1.070 397 R HN 0.025 nan 8.270 nan 0.000 0.498 398 R N 0.637 121.198 120.500 0.102 0.000 2.836 398 R HA 0.495 4.834 4.340 -0.001 0.000 0.269 398 R C -1.421 175.006 176.300 0.211 0.000 1.010 398 R CA -1.239 54.917 56.100 0.093 0.000 0.930 398 R CB 1.387 31.716 30.300 0.048 0.000 1.218 398 R HN 0.279 nan 8.270 nan 0.000 0.473 399 L N 1.980 123.307 121.223 0.173 0.000 2.446 399 L HA 0.463 4.802 4.340 -0.001 0.000 0.268 399 L C -1.513 175.505 176.870 0.246 0.000 0.975 399 L CA -0.285 54.705 54.840 0.250 0.000 0.848 399 L CB 1.367 43.570 42.059 0.240 0.000 1.225 399 L HN 0.457 nan 8.230 nan 0.000 0.410 400 L N 4.332 125.652 121.223 0.163 0.000 2.331 400 L HA 1.019 5.358 4.340 -0.001 0.000 0.275 400 L C 0.430 177.178 176.870 -0.203 0.000 1.022 400 L CA -0.576 54.277 54.840 0.022 0.000 0.812 400 L CB 1.714 43.765 42.059 -0.013 0.000 1.257 400 L HN 0.765 nan 8.230 nan 0.000 0.435 401 G N -0.191 108.203 108.800 -0.677 0.000 2.600 401 G HA2 0.238 4.197 3.960 -0.001 0.000 0.293 401 G HA3 0.238 4.197 3.960 -0.001 0.000 0.293 401 G C -1.336 173.049 174.900 -0.857 0.000 1.408 401 G CA -0.363 44.117 45.100 -1.032 0.000 0.782 401 G HN 0.346 nan 8.290 nan 0.000 0.482 402 S N 0.233 115.608 115.700 -0.540 0.000 3.812 402 S HA 0.326 4.795 4.470 -0.001 0.000 0.195 402 S C 0.745 175.263 174.600 -0.136 0.000 1.460 402 S CA -0.588 57.492 58.200 -0.200 0.000 1.052 402 S CB -0.835 62.370 63.200 0.008 0.000 1.385 402 S HN 0.387 nan 8.310 nan 0.000 0.490 403 F N 1.408 121.375 119.950 0.029 0.000 2.259 403 F HA 0.112 4.639 4.527 -0.001 0.000 0.298 403 F C 2.101 177.883 175.800 -0.029 0.000 1.088 403 F CA 0.410 58.407 58.000 -0.004 0.000 1.358 403 F CB -0.395 38.617 39.000 0.019 0.000 1.040 403 F HN 0.408 nan 8.300 nan 0.000 0.505 404 N N -1.358 117.430 118.700 0.146 0.000 2.428 404 N HA -0.090 4.649 4.740 -0.001 0.000 0.181 404 N C 1.754 177.313 175.510 0.082 0.000 1.028 404 N CA 0.927 54.020 53.050 0.073 0.000 0.877 404 N CB -0.670 37.841 38.487 0.040 0.000 1.064 404 N HN 0.223 nan 8.380 nan 0.000 0.434 405 H N 0.173 119.248 119.070 0.008 0.000 2.502 405 H HA 0.172 4.727 4.556 -0.001 0.000 0.283 405 H C 0.601 175.929 175.328 -0.002 0.000 1.015 405 H CA 1.092 57.151 56.048 0.017 0.000 1.298 405 H CB -0.374 29.416 29.762 0.047 0.000 1.411 405 H HN 0.298 nan 8.280 nan 0.000 0.556 406 G N 0.669 109.425 108.800 -0.073 0.000 2.272 406 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.280 406 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.280 406 G C 0.066 174.864 174.900 -0.171 0.000 1.067 406 G CA 0.683 45.709 45.100 -0.123 0.000 0.902 406 G HN 0.662 nan 8.290 nan 0.000 0.500 407 S N -0.408 115.236 115.700 -0.093 0.000 2.499 407 S HA 0.690 5.159 4.470 -0.001 0.000 0.279 407 S C 1.224 175.801 174.600 -0.038 0.000 1.219 407 S CA -0.577 57.603 58.200 -0.032 0.000 1.062 407 S CB 0.424 63.759 63.200 0.225 0.000 0.978 407 S HN 0.392 nan 8.310 nan 0.000 0.489 408 M N 3.576 123.138 119.600 -0.064 0.000 2.228 408 M HA 0.164 4.643 4.480 -0.001 0.000 0.303 408 M C 1.383 177.603 176.300 -0.135 0.000 1.099 408 M CA 1.126 56.372 55.300 -0.091 0.000 1.171 408 M CB -0.049 32.506 32.600 -0.074 0.000 1.412 408 M HN 1.095 nan 8.290 nan 0.000 0.447 409 A N 0.593 123.308 122.820 -0.175 0.000 2.979 409 A HA -0.212 4.107 4.320 -0.001 0.000 0.260 409 A C 1.135 178.448 177.584 -0.452 0.000 1.282 409 A CA 1.341 53.234 52.037 -0.241 0.000 0.971 409 A CB -2.499 16.383 19.000 -0.197 0.000 1.124 409 A HN 1.024 nan 8.150 nan 0.000 0.826 410 N N 0.225 118.606 118.700 -0.532 0.000 2.216 410 N HA 0.041 4.780 4.740 -0.001 0.000 0.183 410 N C 1.774 176.953 175.510 -0.552 0.000 1.017 410 N CA 1.742 54.253 53.050 -0.899 0.000 0.861 410 N CB -0.978 37.158 38.487 -0.585 0.000 0.986 410 N HN 1.208 nan 8.380 nan 0.000 0.428 411 A N 2.510 125.145 122.820 -0.308 0.000 1.859 411 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 411 A C 2.451 179.962 177.584 -0.122 0.000 1.209 411 A CA 2.363 54.301 52.037 -0.165 0.000 0.639 411 A CB -1.002 17.951 19.000 -0.079 0.000 0.835 411 A HN 0.465 nan 8.150 nan 0.000 0.450 412 M N -0.251 119.300 119.600 -0.083 0.000 2.065 412 M HA -0.089 4.391 4.480 -0.001 0.000 0.259 412 M C -0.913 175.339 176.300 -0.080 0.000 1.069 412 M CA 2.373 57.665 55.300 -0.013 0.000 1.110 412 M CB -0.966 31.677 32.600 0.072 0.000 1.328 412 M HN 0.176 nan 8.290 nan 0.000 0.405 413 P HA -0.148 nan 4.420 nan 0.000 0.215 413 P C 1.112 178.301 177.300 -0.185 0.000 1.153 413 P CA 1.499 64.490 63.100 -0.181 0.000 0.853 413 P CB -0.181 31.366 31.700 -0.255 0.000 0.788 414 Q N -0.876 118.794 119.800 -0.216 0.000 2.181 414 Q HA -0.146 4.193 4.340 -0.001 0.000 0.205 414 Q C 2.181 178.115 176.000 -0.110 0.000 0.980 414 Q CA 1.614 57.330 55.803 -0.146 0.000 0.862 414 Q CB -0.649 28.007 28.738 -0.136 0.000 0.905 414 Q HN 0.171 nan 8.270 nan 0.000 0.429 415 A N 0.631 123.404 122.820 -0.080 0.000 1.902 415 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 415 A C 2.008 179.585 177.584 -0.011 0.000 1.181 415 A CA 0.990 53.010 52.037 -0.028 0.000 0.623 415 A CB -0.622 18.384 19.000 0.011 0.000 0.818 415 A HN 0.298 nan 8.150 nan 0.000 0.443 416 L N -0.701 120.512 121.223 -0.017 0.000 1.989 416 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 416 L C 2.907 179.799 176.870 0.038 0.000 1.071 416 L CA 1.331 56.193 54.840 0.037 0.000 0.749 416 L CB -1.114 40.969 42.059 0.039 0.000 0.890 416 L HN 0.501 nan 8.230 nan 0.000 0.431 417 G N -0.369 108.308 108.800 -0.206 0.000 2.514 417 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.217 417 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.217 417 G C 1.734 176.644 174.900 0.018 0.000 1.198 417 G CA 1.187 46.127 45.100 -0.267 0.000 0.780 417 G HN 0.501 nan 8.290 nan 0.000 0.565 418 A N 0.275 123.085 122.820 -0.016 0.000 1.859 418 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 418 A C 2.354 179.964 177.584 0.043 0.000 1.209 418 A CA 2.769 54.813 52.037 0.012 0.000 0.639 418 A CB -0.901 18.091 19.000 -0.012 0.000 0.835 418 A HN 0.425 nan 8.150 nan 0.000 0.450 419 Q N -0.500 119.327 119.800 0.044 0.000 2.112 419 Q HA -0.148 4.191 4.340 -0.001 0.000 0.206 419 Q C 2.060 178.107 176.000 0.077 0.000 0.987 419 Q CA 2.540 58.371 55.803 0.047 0.000 0.858 419 Q CB -0.676 28.092 28.738 0.050 0.000 0.905 419 Q HN 0.633 nan 8.270 nan 0.000 0.420 420 A N -1.225 121.685 122.820 0.149 0.000 1.972 420 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 420 A C 2.207 179.859 177.584 0.114 0.000 1.169 420 A CA 1.887 54.018 52.037 0.156 0.000 0.635 420 A CB -0.736 18.449 19.000 0.309 0.000 0.810 420 A HN 0.491 nan 8.150 nan 0.000 0.446 421 T N -0.065 114.565 114.554 0.127 0.000 2.942 421 T HA 0.014 4.364 4.350 -0.001 0.000 0.265 421 T C 0.403 175.130 174.700 0.046 0.000 1.062 421 T CA 1.008 63.161 62.100 0.088 0.000 1.139 421 T CB 0.016 68.936 68.868 0.088 0.000 0.883 421 T HN 0.443 nan 8.240 nan 0.000 0.468 422 E N 1.112 121.333 120.200 0.034 0.000 3.651 422 E HA 0.166 4.515 4.350 -0.001 0.000 0.220 422 E C -2.108 174.494 176.600 0.003 0.000 1.222 422 E CA -1.545 54.861 56.400 0.011 0.000 1.114 422 E CB 1.366 31.064 29.700 -0.003 0.000 1.278 422 E HN 0.282 nan 8.360 nan 0.000 0.412 423 P HA -0.119 nan 4.420 nan 0.000 0.222 423 P C 0.823 178.119 177.300 -0.007 0.000 1.147 423 P CA 0.923 64.025 63.100 0.004 0.000 0.790 423 P CB 0.597 32.299 31.700 0.004 0.000 0.780 424 E N -0.072 120.121 120.200 -0.012 0.000 2.216 424 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 424 E C 1.071 177.651 176.600 -0.032 0.000 0.988 424 E CA 0.467 56.855 56.400 -0.019 0.000 0.834 424 E CB -0.152 29.538 29.700 -0.017 0.000 0.772 424 E HN 0.390 nan 8.360 nan 0.000 0.479 425 R N 1.183 121.659 120.500 -0.039 0.000 2.500 425 R HA 0.174 4.513 4.340 -0.001 0.000 0.275 425 R C 0.511 176.757 176.300 -0.089 0.000 1.051 425 R CA -0.246 55.815 56.100 -0.066 0.000 1.088 425 R CB 0.759 31.018 30.300 -0.068 0.000 1.063 425 R HN 0.019 nan 8.270 nan 0.000 0.511 426 Q N 2.087 121.803 119.800 -0.141 0.000 2.288 426 Q HA 0.228 4.567 4.340 -0.001 0.000 0.258 426 Q C -1.267 174.588 176.000 -0.242 0.000 0.957 426 Q CA -0.326 55.360 55.803 -0.195 0.000 0.919 426 Q CB 0.972 29.539 28.738 -0.285 0.000 1.185 426 Q HN 0.302 nan 8.270 nan 0.000 0.408 427 V N 4.819 124.625 119.914 -0.179 0.000 2.448 427 V HA 0.411 4.530 4.120 -0.001 0.000 0.295 427 V C -0.544 175.471 176.094 -0.132 0.000 1.025 427 V CA -0.812 61.389 62.300 -0.166 0.000 0.859 427 V CB 1.734 33.515 31.823 -0.070 0.000 0.988 427 V HN 0.606 nan 8.190 nan 0.000 0.431 428 V N 3.910 123.722 119.914 -0.170 0.000 2.376 428 V HA 0.681 4.800 4.120 -0.001 0.000 0.287 428 V C 0.406 176.576 176.094 0.127 0.000 1.015 428 V CA -0.591 61.711 62.300 0.005 0.000 0.834 428 V CB 1.661 33.496 31.823 0.021 0.000 1.001 428 V HN 0.975 nan 8.190 nan 0.000 0.428 429 A N 6.684 129.587 122.820 0.138 0.000 2.316 429 A HA 0.691 5.011 4.320 -0.001 0.000 0.311 429 A C 0.072 177.765 177.584 0.181 0.000 1.339 429 A CA -0.398 51.720 52.037 0.135 0.000 0.960 429 A CB 0.037 19.097 19.000 0.100 0.000 1.152 429 A HN 0.853 nan 8.150 nan 0.000 0.547 430 M N 3.163 122.893 119.600 0.216 0.000 2.497 430 M HA 0.168 4.647 4.480 -0.001 0.000 0.336 430 M C -0.838 175.530 176.300 0.113 0.000 1.378 430 M CA 0.075 55.538 55.300 0.272 0.000 1.375 430 M CB -0.238 32.529 32.600 0.279 0.000 1.337 430 M HN 0.624 nan 8.290 nan 0.000 0.461 431 C N 1.877 121.259 119.300 0.136 0.000 2.366 431 C HA 0.779 5.238 4.460 -0.001 0.000 0.345 431 C C 1.235 176.238 174.990 0.022 0.000 1.209 431 C CA -1.009 58.031 59.018 0.036 0.000 2.050 431 C CB 0.918 28.677 27.740 0.032 0.000 2.359 431 C HN 0.948 nan 8.230 nan 0.000 0.527 432 G N 1.245 110.017 108.800 -0.047 0.000 2.537 432 G HA2 0.323 4.282 3.960 -0.001 0.000 0.273 432 G HA3 0.323 4.282 3.960 -0.001 0.000 0.273 432 G C 0.655 175.524 174.900 -0.050 0.000 1.189 432 G CA -0.012 45.063 45.100 -0.042 0.000 0.881 432 G HN 0.846 nan 8.290 nan 0.000 0.535 433 D N -0.311 120.069 120.400 -0.034 0.000 2.234 433 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 433 D C 2.107 178.427 176.300 0.033 0.000 0.962 433 D CA 1.035 54.985 54.000 -0.083 0.000 0.855 433 D CB -0.701 40.160 40.800 0.101 0.000 0.951 433 D HN 0.462 nan 8.370 nan 0.000 0.500 434 G N 0.736 109.557 108.800 0.035 0.000 2.404 434 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 434 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 434 G C 1.712 176.607 174.900 -0.008 0.000 1.174 434 G CA 0.856 45.974 45.100 0.030 0.000 0.780 434 G HN 0.463 nan 8.290 nan 0.000 0.537 435 G N 0.127 108.906 108.800 -0.036 0.000 2.403 435 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.216 435 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.216 435 G C 1.595 176.451 174.900 -0.074 0.000 1.154 435 G CA 0.755 45.812 45.100 -0.070 0.000 0.784 435 G HN 0.357 nan 8.290 nan 0.000 0.538 436 F N 2.674 122.500 119.950 -0.207 0.000 2.206 436 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 436 F C 2.835 178.527 175.800 -0.181 0.000 1.090 436 F CA 1.777 59.623 58.000 -0.256 0.000 1.323 436 F CB 0.011 38.741 39.000 -0.449 0.000 1.028 436 F HN 0.225 nan 8.300 nan 0.000 0.492 437 S N -0.253 115.406 115.700 -0.069 0.000 2.496 437 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 437 S C 2.036 176.586 174.600 -0.084 0.000 0.996 437 S CA 0.685 58.870 58.200 -0.025 0.000 0.927 437 S CB -0.744 62.572 63.200 0.195 0.000 0.774 437 S HN 0.616 nan 8.310 nan 0.000 0.524 438 M N 0.614 120.151 119.600 -0.104 0.000 2.319 438 M HA 0.250 4.730 4.480 -0.001 0.000 0.265 438 M C 0.374 176.586 176.300 -0.146 0.000 1.068 438 M CA 1.435 56.676 55.300 -0.098 0.000 1.118 438 M CB 0.022 32.568 32.600 -0.091 0.000 1.395 438 M HN 0.310 nan 8.290 nan 0.000 0.435 439 L N -0.209 120.890 121.223 -0.207 0.000 3.193 439 L HA 0.227 4.566 4.340 -0.001 0.000 0.305 439 L C 1.094 177.813 176.870 -0.252 0.000 1.299 439 L CA -0.308 54.404 54.840 -0.213 0.000 0.904 439 L CB 0.252 42.179 42.059 -0.220 0.000 1.331 439 L HN 0.319 nan 8.230 nan 0.000 0.588 440 M N 0.102 119.532 119.600 -0.282 0.000 2.267 440 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 440 M C 2.077 178.294 176.300 -0.139 0.000 1.063 440 M CA 2.075 57.143 55.300 -0.386 0.000 1.090 440 M CB -0.006 32.438 32.600 -0.259 0.000 1.392 440 M HN 0.520 nan 8.290 nan 0.000 0.422 441 G N -0.025 108.747 108.800 -0.046 0.000 2.469 441 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 441 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 441 G C 1.083 176.015 174.900 0.053 0.000 1.136 441 G CA 1.241 46.361 45.100 0.033 0.000 0.759 441 G HN 0.489 nan 8.290 nan 0.000 0.562 442 D N -0.489 119.924 120.400 0.022 0.000 2.363 442 D HA -0.007 4.632 4.640 -0.001 0.000 0.226 442 D C 1.636 177.993 176.300 0.095 0.000 1.020 442 D CA -0.131 53.898 54.000 0.049 0.000 0.892 442 D CB -0.004 40.814 40.800 0.030 0.000 0.900 442 D HN 0.275 nan 8.370 nan 0.000 0.531 443 F N 1.393 121.298 119.950 -0.076 0.000 2.171 443 F HA -0.109 4.417 4.527 -0.001 0.000 0.300 443 F C 1.933 177.769 175.800 0.061 0.000 1.090 443 F CA 0.867 58.874 58.000 0.012 0.000 1.293 443 F CB -0.336 38.689 39.000 0.041 0.000 1.013 443 F HN -0.101 nan 8.300 nan 0.000 0.486 444 L N -0.838 120.395 121.223 0.017 0.000 2.353 444 L HA -0.191 4.148 4.340 -0.001 0.000 0.220 444 L C 2.377 179.210 176.870 -0.061 0.000 1.133 444 L CA 0.951 55.753 54.840 -0.064 0.000 0.798 444 L CB -0.745 41.327 42.059 0.021 0.000 0.922 444 L HN 0.055 nan 8.230 nan 0.000 0.445 445 S N -0.568 115.124 115.700 -0.014 0.000 2.428 445 S HA -0.120 4.349 4.470 -0.001 0.000 0.230 445 S C 2.036 176.631 174.600 -0.008 0.000 1.014 445 S CA 1.158 59.367 58.200 0.015 0.000 0.957 445 S CB -0.044 63.198 63.200 0.070 0.000 0.784 445 S HN 0.455 nan 8.310 nan 0.000 0.499 446 V N 0.204 120.083 119.914 -0.057 0.000 2.407 446 V HA -0.088 4.031 4.120 -0.001 0.000 0.248 446 V C 1.889 177.934 176.094 -0.082 0.000 1.055 446 V CA 1.568 63.835 62.300 -0.055 0.000 1.049 446 V CB -0.959 30.826 31.823 -0.064 0.000 0.662 446 V HN 0.307 nan 8.190 nan 0.000 0.455 447 V N 0.691 120.521 119.914 -0.141 0.000 2.216 447 V HA -0.318 3.802 4.120 -0.001 0.000 0.243 447 V C 2.805 178.870 176.094 -0.048 0.000 1.044 447 V CA 2.735 64.975 62.300 -0.099 0.000 0.995 447 V CB -0.971 30.783 31.823 -0.116 0.000 0.633 447 V HN 0.709 nan 8.190 nan 0.000 0.446 448 Q N -0.838 118.940 119.800 -0.036 0.000 2.197 448 Q HA -0.220 4.119 4.340 -0.001 0.000 0.207 448 Q C 1.959 177.956 176.000 -0.005 0.000 0.984 448 Q CA 1.917 57.714 55.803 -0.010 0.000 0.869 448 Q CB -0.092 28.649 28.738 0.006 0.000 0.906 448 Q HN 0.598 nan 8.270 nan 0.000 0.426 449 M N -0.468 119.130 119.600 -0.003 0.000 2.428 449 M HA 0.097 4.576 4.480 -0.001 0.000 0.239 449 M C -0.367 175.930 176.300 -0.004 0.000 1.121 449 M CA 0.060 55.359 55.300 -0.003 0.000 1.019 449 M CB 0.758 33.370 32.600 0.020 0.000 1.485 449 M HN -0.095 nan 8.290 nan 0.000 0.484 450 K N 1.685 122.080 120.400 -0.009 0.000 3.278 450 K HA -0.135 4.184 4.320 -0.001 0.000 0.270 450 K C -1.304 175.298 176.600 0.003 0.000 0.955 450 K CA 0.589 56.872 56.287 -0.007 0.000 0.723 450 K CB -1.730 30.765 32.500 -0.008 0.000 1.382 450 K HN 0.364 nan 8.250 nan 0.000 0.461 451 L N 1.268 122.498 121.223 0.012 0.000 2.318 451 L HA 0.315 4.654 4.340 -0.001 0.000 0.277 451 L C -1.549 175.338 176.870 0.029 0.000 1.008 451 L CA -1.853 53.004 54.840 0.030 0.000 0.846 451 L CB 1.447 43.542 42.059 0.060 0.000 1.220 451 L HN -0.024 nan 8.230 nan 0.000 0.423 452 P HA -0.003 nan 4.420 nan 0.000 0.249 452 P C 0.213 177.539 177.300 0.043 0.000 1.686 452 P CA -0.008 63.110 63.100 0.029 0.000 0.873 452 P CB -0.291 31.421 31.700 0.020 0.000 1.828 453 V N -1.696 118.252 119.914 0.057 0.000 2.963 453 V HA 0.222 4.341 4.120 -0.001 0.000 0.306 453 V C 0.344 176.500 176.094 0.104 0.000 1.077 453 V CA -0.180 62.162 62.300 0.070 0.000 1.124 453 V CB 0.313 32.190 31.823 0.089 0.000 0.987 453 V HN -0.019 nan 8.190 nan 0.000 0.487 454 K N 5.328 125.796 120.400 0.112 0.000 2.354 454 K HA 0.506 4.825 4.320 -0.001 0.000 0.257 454 K C -0.648 176.045 176.600 0.156 0.000 1.062 454 K CA -0.517 55.869 56.287 0.165 0.000 0.971 454 K CB 0.868 33.535 32.500 0.277 0.000 1.305 454 K HN 0.618 nan 8.250 nan 0.000 0.449 455 I N 2.501 123.149 120.570 0.131 0.000 2.496 455 I HA 0.130 4.300 4.170 -0.001 0.000 0.285 455 I C 0.364 176.480 176.117 -0.000 0.000 1.080 455 I CA -0.676 60.665 61.300 0.069 0.000 1.404 455 I CB 0.693 38.701 38.000 0.014 0.000 1.403 455 I HN 0.082 nan 8.210 nan 0.000 0.539 456 V N 7.325 127.248 119.914 0.015 0.000 2.357 456 V HA 0.235 4.354 4.120 -0.001 0.000 0.281 456 V C 0.090 176.173 176.094 -0.019 0.000 1.015 456 V CA -0.711 61.575 62.300 -0.023 0.000 0.827 456 V CB 1.800 33.657 31.823 0.057 0.000 1.018 456 V HN 0.447 nan 8.190 nan 0.000 0.432 457 V N 5.260 125.063 119.914 -0.185 0.000 2.488 457 V HA 0.290 4.409 4.120 -0.001 0.000 0.277 457 V C 0.113 176.189 176.094 -0.030 0.000 1.046 457 V CA -0.129 62.063 62.300 -0.179 0.000 0.986 457 V CB 0.788 32.303 31.823 -0.514 0.000 0.989 457 V HN 0.672 nan 8.190 nan 0.000 0.475 458 F N 3.889 123.783 119.950 -0.094 0.000 2.661 458 F HA 0.222 4.748 4.527 -0.001 0.000 0.356 458 F C 1.191 176.980 175.800 -0.018 0.000 1.244 458 F CA -0.632 57.354 58.000 -0.024 0.000 1.290 458 F CB -0.562 38.465 39.000 0.046 0.000 1.677 458 F HN 0.453 nan 8.300 nan 0.000 0.649 459 N N 2.826 121.577 118.700 0.085 0.000 2.454 459 N HA -0.104 4.635 4.740 -0.001 0.000 0.285 459 N C 0.641 176.215 175.510 0.106 0.000 1.233 459 N CA 0.180 53.305 53.050 0.125 0.000 1.036 459 N CB -0.205 38.372 38.487 0.150 0.000 1.423 459 N HN 0.427 nan 8.380 nan 0.000 0.495 460 N N 0.289 119.061 118.700 0.120 0.000 2.203 460 N HA 0.032 4.771 4.740 -0.001 0.000 0.207 460 N C -0.189 175.366 175.510 0.075 0.000 1.130 460 N CA -0.358 52.748 53.050 0.092 0.000 0.861 460 N CB 0.143 38.696 38.487 0.110 0.000 1.005 460 N HN 0.088 nan 8.380 nan 0.000 0.507 461 S N -1.382 114.371 115.700 0.088 0.000 3.521 461 S HA -0.142 4.327 4.470 -0.001 0.000 0.328 461 S C -0.423 174.216 174.600 0.064 0.000 1.165 461 S CA 0.933 59.173 58.200 0.067 0.000 0.941 461 S CB -1.627 61.585 63.200 0.020 0.000 0.951 461 S HN 0.544 nan 8.310 nan 0.000 0.539 462 V N 0.158 120.114 119.914 0.070 0.000 3.216 462 V HA 0.537 4.656 4.120 -0.001 0.000 0.302 462 V C -1.275 174.844 176.094 0.043 0.000 1.286 462 V CA -1.057 61.278 62.300 0.058 0.000 1.048 462 V CB 2.104 33.962 31.823 0.059 0.000 1.081 462 V HN 0.237 nan 8.190 nan 0.000 0.442 463 L N 5.195 126.438 121.223 0.033 0.000 2.287 463 L HA 0.728 5.067 4.340 -0.001 0.000 0.280 463 L C 0.776 177.642 176.870 -0.006 0.000 1.055 463 L CA 0.685 55.531 54.840 0.010 0.000 0.863 463 L CB 0.390 42.459 42.059 0.016 0.000 1.245 463 L HN 1.130 nan 8.230 nan 0.000 0.432 464 G N 2.033 110.799 108.800 -0.057 0.000 2.681 464 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 464 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 464 G C -0.495 174.359 174.900 -0.077 0.000 1.353 464 G CA -0.878 44.148 45.100 -0.123 0.000 0.872 464 G HN 0.207 nan 8.290 nan 0.000 0.557 465 F N 0.270 120.233 119.950 0.021 0.000 2.578 465 F HA 0.382 4.908 4.527 -0.001 0.000 0.381 465 F C 1.465 177.293 175.800 0.046 0.000 1.069 465 F CA -0.006 58.020 58.000 0.044 0.000 1.231 465 F CB 0.824 39.832 39.000 0.014 0.000 1.086 465 F HN 0.342 nan 8.300 nan 0.000 0.564 466 V N 3.727 123.802 119.914 0.268 0.000 2.614 466 V HA 0.433 4.552 4.120 -0.001 0.000 0.291 466 V C 0.456 176.635 176.094 0.141 0.000 1.049 466 V CA -0.547 61.853 62.300 0.166 0.000 1.038 466 V CB 0.462 32.368 31.823 0.139 0.000 0.980 466 V HN 1.030 nan 8.190 nan 0.000 0.481 467 A N 6.165 129.046 122.820 0.102 0.000 2.237 467 A HA -0.146 4.174 4.320 -0.001 0.000 0.281 467 A C 0.764 178.382 177.584 0.057 0.000 1.414 467 A CA 0.433 52.513 52.037 0.072 0.000 0.733 467 A CB -1.222 17.814 19.000 0.060 0.000 1.168 467 A HN 0.701 nan 8.150 nan 0.000 0.347 468 M N -0.003 119.632 119.600 0.058 0.000 2.826 468 M HA 0.008 4.487 4.480 -0.001 0.000 0.217 468 M C 1.237 177.536 176.300 -0.001 0.000 1.049 468 M CA 2.023 57.341 55.300 0.029 0.000 1.052 468 M CB -1.426 31.197 32.600 0.038 0.000 1.709 468 M HN 0.987 nan 8.290 nan 0.000 0.529 469 E N -0.560 119.640 120.200 0.000 0.000 2.476 469 E HA 0.080 4.429 4.350 -0.001 0.000 0.267 469 E C -0.348 176.245 176.600 -0.011 0.000 1.111 469 E CA 0.035 56.427 56.400 -0.013 0.000 1.903 469 E CB 0.629 30.321 29.700 -0.013 0.000 3.037 469 E HN 0.219 nan 8.360 nan 0.000 1.041 470 M N 2.263 121.864 119.600 0.001 0.000 2.325 470 M HA 0.282 4.761 4.480 -0.001 0.000 0.285 470 M C -2.008 174.304 176.300 0.020 0.000 1.119 470 M CA -0.567 54.734 55.300 0.002 0.000 0.959 470 M CB 1.797 34.389 32.600 -0.014 0.000 1.737 470 M HN 0.036 nan 8.290 nan 0.000 0.486 471 K N 3.559 123.976 120.400 0.028 0.000 2.511 471 K HA 0.481 4.800 4.320 -0.001 0.000 0.280 471 K C -0.801 175.824 176.600 0.041 0.000 1.008 471 K CA 0.449 56.761 56.287 0.041 0.000 1.050 471 K CB 0.493 33.017 32.500 0.041 0.000 0.889 471 K HN 0.680 nan 8.250 nan 0.000 0.484 472 A N 3.571 126.427 122.820 0.060 0.000 2.253 472 A HA 0.427 4.746 4.320 -0.001 0.000 0.316 472 A C 0.807 178.439 177.584 0.079 0.000 1.327 472 A CA -0.448 51.636 52.037 0.079 0.000 0.917 472 A CB 1.009 20.086 19.000 0.128 0.000 1.162 472 A HN 0.960 nan 8.150 nan 0.000 0.535 473 G N 1.102 109.943 108.800 0.068 0.000 3.042 473 G HA2 0.340 4.299 3.960 -0.001 0.000 0.212 473 G HA3 0.340 4.299 3.960 -0.001 0.000 0.212 473 G C 0.768 175.711 174.900 0.073 0.000 1.166 473 G CA 0.904 46.040 45.100 0.059 0.000 0.767 473 G HN 1.018 nan 8.290 nan 0.000 0.546 474 G N -1.032 107.836 108.800 0.114 0.000 2.659 474 G HA2 0.250 4.209 3.960 -0.001 0.000 0.197 474 G HA3 0.250 4.209 3.960 -0.001 0.000 0.197 474 G C -0.191 174.829 174.900 0.201 0.000 1.099 474 G CA -0.195 44.990 45.100 0.143 0.000 0.759 474 G HN 0.157 nan 8.290 nan 0.000 0.715 475 Y N 0.330 120.639 120.300 0.015 0.000 2.310 475 Y HA 0.706 5.255 4.550 -0.001 0.000 0.326 475 Y C -0.063 175.849 175.900 0.020 0.000 1.151 475 Y CA -0.755 57.355 58.100 0.016 0.000 1.195 475 Y CB 1.543 40.013 38.460 0.016 0.000 1.210 475 Y HN -0.145 nan 8.280 nan 0.000 0.483 476 L N 3.766 125.005 121.223 0.027 0.000 2.617 476 L HA 0.200 4.539 4.340 -0.001 0.000 0.259 476 L C -0.419 176.451 176.870 0.000 0.000 0.995 476 L CA -0.863 53.996 54.840 0.032 0.000 0.899 476 L CB 1.469 43.538 42.059 0.017 0.000 1.181 476 L HN 0.662 nan 8.230 nan 0.000 0.437 477 T N -3.244 111.336 114.554 0.044 0.000 2.871 477 T HA 0.008 4.357 4.350 -0.001 0.000 0.296 477 T C 0.878 175.591 174.700 0.022 0.000 0.998 477 T CA -0.459 61.661 62.100 0.033 0.000 1.162 477 T CB 0.602 69.508 68.868 0.064 0.000 0.947 477 T HN 0.427 nan 8.240 nan 0.000 0.536 478 D N 3.255 123.659 120.400 0.006 0.000 2.354 478 D HA -0.067 4.572 4.640 -0.001 0.000 0.216 478 D C 2.080 178.394 176.300 0.023 0.000 0.970 478 D CA 1.241 55.248 54.000 0.011 0.000 0.905 478 D CB -0.563 40.238 40.800 0.002 0.000 0.903 478 D HN 0.851 nan 8.370 nan 0.000 0.508 479 G N 1.017 109.833 108.800 0.027 0.000 2.404 479 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.215 479 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.215 479 G C 1.718 176.639 174.900 0.034 0.000 1.174 479 G CA 1.585 46.703 45.100 0.029 0.000 0.780 479 G HN 0.424 nan 8.290 nan 0.000 0.537 480 T N -2.013 112.566 114.554 0.041 0.000 3.044 480 T HA 0.237 4.586 4.350 -0.001 0.000 0.250 480 T C 0.728 175.457 174.700 0.048 0.000 1.081 480 T CA 0.126 62.252 62.100 0.044 0.000 1.040 480 T CB 0.389 69.288 68.868 0.053 0.000 0.962 480 T HN 0.333 nan 8.240 nan 0.000 0.506 481 E N 1.335 121.564 120.200 0.048 0.000 2.130 481 E HA 0.454 4.803 4.350 -0.001 0.000 0.284 481 E C -0.983 175.655 176.600 0.063 0.000 1.018 481 E CA -0.564 55.867 56.400 0.052 0.000 0.817 481 E CB 0.473 30.201 29.700 0.047 0.000 1.078 481 E HN 0.411 nan 8.360 nan 0.000 0.396 482 L N 4.371 125.635 121.223 0.069 0.000 2.295 482 L HA 0.274 4.614 4.340 -0.001 0.000 0.285 482 L C 0.071 176.995 176.870 0.090 0.000 1.035 482 L CA -1.066 53.829 54.840 0.092 0.000 0.806 482 L CB 1.022 43.144 42.059 0.105 0.000 1.214 482 L HN 0.664 nan 8.230 nan 0.000 0.426 483 H N 3.058 122.142 119.070 0.023 0.000 3.046 483 H HA -0.025 4.531 4.556 -0.001 0.000 0.303 483 H C -0.465 174.854 175.328 -0.015 0.000 1.002 483 H CA -0.254 55.795 56.048 0.002 0.000 1.460 483 H CB 0.223 29.982 29.762 -0.006 0.000 1.493 483 H HN 0.426 nan 8.280 nan 0.000 0.559 484 D N 4.513 124.581 120.400 -0.553 0.000 2.793 484 D HA -0.063 4.576 4.640 -0.001 0.000 0.230 484 D C -0.218 175.804 176.300 -0.464 0.000 1.139 484 D CA 0.949 54.695 54.000 -0.424 0.000 0.838 484 D CB 0.248 40.834 40.800 -0.358 0.000 1.149 484 D HN 0.535 nan 8.370 nan 0.000 0.526 485 T N 2.642 117.006 114.554 -0.316 0.000 2.907 485 T HA 0.266 4.615 4.350 -0.001 0.000 0.292 485 T C 0.072 174.475 174.700 -0.495 0.000 1.043 485 T CA -0.853 60.986 62.100 -0.435 0.000 1.003 485 T CB 1.520 70.020 68.868 -0.613 0.000 1.084 485 T HN 0.159 nan 8.240 nan 0.000 0.483 486 N N 1.936 120.368 118.700 -0.447 0.000 2.621 486 N HA 0.251 4.990 4.740 -0.001 0.000 0.237 486 N C -0.035 175.289 175.510 -0.310 0.000 0.997 486 N CA -0.486 52.385 53.050 -0.299 0.000 0.918 486 N CB 0.205 38.602 38.487 -0.149 0.000 1.122 486 N HN 0.413 nan 8.380 nan 0.000 0.510 487 F N 1.694 121.601 119.950 -0.073 0.000 2.293 487 F HA 0.112 4.638 4.527 -0.001 0.000 0.297 487 F C 2.323 178.055 175.800 -0.113 0.000 1.089 487 F CA 0.646 58.574 58.000 -0.119 0.000 1.377 487 F CB -0.325 38.517 39.000 -0.263 0.000 1.051 487 F HN 0.559 nan 8.300 nan 0.000 0.511 488 A N 0.300 123.155 122.820 0.058 0.000 1.908 488 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 488 A C 2.302 179.915 177.584 0.048 0.000 1.181 488 A CA 1.887 53.944 52.037 0.032 0.000 0.627 488 A CB -0.785 18.216 19.000 0.002 0.000 0.818 488 A HN 0.308 nan 8.150 nan 0.000 0.445 489 R N -0.485 120.028 120.500 0.020 0.000 2.081 489 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 489 R C 1.960 178.298 176.300 0.064 0.000 1.131 489 R CA 1.644 57.759 56.100 0.024 0.000 0.960 489 R CB -0.369 29.924 30.300 -0.013 0.000 0.856 489 R HN 0.613 nan 8.270 nan 0.000 0.436 490 I N 0.130 120.748 120.570 0.079 0.000 2.202 490 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 490 I C 2.523 178.804 176.117 0.274 0.000 1.091 490 I CA 1.137 62.530 61.300 0.155 0.000 1.368 490 I CB -0.496 37.610 38.000 0.177 0.000 1.058 490 I HN 0.263 nan 8.210 nan 0.000 0.410 491 A N 0.714 123.712 122.820 0.296 0.000 1.884 491 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 491 A C 2.241 180.008 177.584 0.305 0.000 1.197 491 A CA 1.889 54.226 52.037 0.501 0.000 0.637 491 A CB -0.624 18.594 19.000 0.362 0.000 0.827 491 A HN 0.376 nan 8.150 nan 0.000 0.450 492 E N -0.321 119.985 120.200 0.177 0.000 2.070 492 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 492 E C 2.214 178.876 176.600 0.103 0.000 1.004 492 E CA 1.513 57.979 56.400 0.111 0.000 0.805 492 E CB -0.661 29.082 29.700 0.071 0.000 0.744 492 E HN 0.609 nan 8.360 nan 0.000 0.451 493 A N -0.068 122.821 122.820 0.115 0.000 2.209 493 A HA -0.088 4.231 4.320 -0.001 0.000 0.212 493 A C 2.182 179.830 177.584 0.106 0.000 1.158 493 A CA 0.704 52.799 52.037 0.096 0.000 0.742 493 A CB -0.318 18.735 19.000 0.088 0.000 0.790 493 A HN 0.293 nan 8.150 nan 0.000 0.472 494 C N -1.716 117.670 119.300 0.144 0.000 2.791 494 C HA 0.483 4.942 4.460 -0.001 0.000 0.270 494 C C 1.828 176.829 174.990 0.019 0.000 1.257 494 C CA 0.199 59.277 59.018 0.100 0.000 1.699 494 C CB -0.820 27.015 27.740 0.158 0.000 1.904 494 C HN 1.034 nan 8.230 nan 0.000 0.603 495 G N 1.191 110.013 108.800 0.035 0.000 2.140 495 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.211 495 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.211 495 G C -0.319 174.576 174.900 -0.009 0.000 1.013 495 G CA -0.185 44.919 45.100 0.007 0.000 0.705 495 G HN 0.515 nan 8.290 nan 0.000 0.508 496 I N 0.959 121.542 120.570 0.022 0.000 2.545 496 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 496 I C 0.648 176.822 176.117 0.094 0.000 1.040 496 I CA -0.987 60.331 61.300 0.030 0.000 1.068 496 I CB 2.023 40.012 38.000 -0.019 0.000 1.251 496 I HN 0.012 nan 8.210 nan 0.000 0.424 497 T N 4.330 118.925 114.554 0.067 0.000 2.822 497 T HA 0.168 4.517 4.350 -0.001 0.000 0.288 497 T C 0.376 175.125 174.700 0.082 0.000 0.991 497 T CA -0.061 62.075 62.100 0.059 0.000 1.176 497 T CB 0.047 68.936 68.868 0.036 0.000 0.951 497 T HN 0.804 nan 8.240 nan 0.000 0.526 498 G N 3.141 111.980 108.800 0.065 0.000 2.502 498 G HA2 0.615 4.574 3.960 -0.001 0.000 0.311 498 G HA3 0.615 4.574 3.960 -0.001 0.000 0.311 498 G C -0.526 174.380 174.900 0.010 0.000 1.270 498 G CA -0.693 44.439 45.100 0.054 0.000 0.948 498 G HN 0.764 nan 8.290 nan 0.000 0.487 499 I N 2.226 122.786 120.570 -0.016 0.000 2.354 499 I HA 0.316 4.485 4.170 -0.001 0.000 0.286 499 I C 0.247 176.333 176.117 -0.053 0.000 1.007 499 I CA -0.884 60.390 61.300 -0.044 0.000 1.167 499 I CB 1.623 39.580 38.000 -0.073 0.000 1.320 499 I HN 0.339 nan 8.210 nan 0.000 0.458 500 R N 5.804 126.277 120.500 -0.045 0.000 2.297 500 R HA 0.584 4.923 4.340 -0.001 0.000 0.308 500 R C -1.487 174.777 176.300 -0.059 0.000 1.029 500 R CA -0.192 55.880 56.100 -0.047 0.000 0.929 500 R CB 1.092 31.370 30.300 -0.036 0.000 1.046 500 R HN 0.412 nan 8.270 nan 0.000 0.461 501 V N 5.208 125.081 119.914 -0.069 0.000 2.482 501 V HA 0.295 4.414 4.120 -0.001 0.000 0.295 501 V C -0.039 176.016 176.094 -0.064 0.000 1.026 501 V CA -0.450 61.806 62.300 -0.075 0.000 0.856 501 V CB 1.572 33.333 31.823 -0.103 0.000 1.001 501 V HN 0.986 nan 8.190 nan 0.000 0.424 502 E N 2.336 122.506 120.200 -0.050 0.000 2.541 502 E HA 0.252 4.602 4.350 -0.001 0.000 0.219 502 E C -0.097 176.481 176.600 -0.037 0.000 0.922 502 E CA -0.014 56.359 56.400 -0.044 0.000 1.095 502 E CB 0.980 30.656 29.700 -0.040 0.000 1.112 502 E HN 0.546 nan 8.360 nan 0.000 0.516 503 K N 0.293 120.676 120.400 -0.029 0.000 2.292 503 K HA 0.476 4.796 4.320 -0.001 0.000 0.257 503 K C 0.330 176.936 176.600 0.009 0.000 0.940 503 K CA -0.255 56.022 56.287 -0.016 0.000 0.811 503 K CB 1.857 34.347 32.500 -0.017 0.000 1.120 503 K HN -0.077 nan 8.250 nan 0.000 0.428 504 A N 1.823 124.660 122.820 0.028 0.000 1.958 504 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 504 A C 2.001 179.670 177.584 0.142 0.000 1.178 504 A CA 2.519 54.624 52.037 0.113 0.000 0.642 504 A CB -0.779 18.229 19.000 0.013 0.000 0.816 504 A HN 0.825 nan 8.150 nan 0.000 0.453 505 S N -0.073 115.660 115.700 0.056 0.000 2.419 505 S HA -0.200 4.269 4.470 -0.001 0.000 0.235 505 S C 1.416 176.038 174.600 0.036 0.000 1.019 505 S CA 1.500 59.729 58.200 0.049 0.000 0.982 505 S CB -0.433 62.775 63.200 0.014 0.000 0.789 505 S HN 0.739 nan 8.310 nan 0.000 0.490 506 E N 0.589 120.796 120.200 0.012 0.000 2.442 506 E HA 0.114 4.463 4.350 -0.001 0.000 0.195 506 E C 1.750 178.314 176.600 -0.060 0.000 1.030 506 E CA 0.213 56.596 56.400 -0.030 0.000 0.869 506 E CB -0.080 29.595 29.700 -0.042 0.000 0.857 506 E HN 0.347 nan 8.360 nan 0.000 0.505 507 V N 2.137 122.035 119.914 -0.027 0.000 2.220 507 V HA -0.308 3.811 4.120 -0.001 0.000 0.246 507 V C 1.466 177.457 176.094 -0.171 0.000 1.049 507 V CA 2.419 64.659 62.300 -0.100 0.000 1.003 507 V CB -0.495 31.263 31.823 -0.109 0.000 0.634 507 V HN 0.247 nan 8.190 nan 0.000 0.444 508 D N -0.046 120.290 120.400 -0.106 0.000 2.158 508 D HA -0.247 4.392 4.640 -0.001 0.000 0.197 508 D C 2.023 178.022 176.300 -0.502 0.000 0.995 508 D CA 1.573 55.410 54.000 -0.270 0.000 0.846 508 D CB -0.308 40.510 40.800 0.031 0.000 0.941 508 D HN 0.668 nan 8.370 nan 0.000 0.456 509 E N 1.249 121.282 120.200 -0.277 0.000 2.051 509 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 509 E C 1.917 178.346 176.600 -0.285 0.000 0.991 509 E CA 1.666 57.913 56.400 -0.255 0.000 0.799 509 E CB -0.580 29.033 29.700 -0.145 0.000 0.748 509 E HN 0.175 nan 8.360 nan 0.000 0.449 510 A N 1.112 123.780 122.820 -0.253 0.000 1.865 510 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 510 A C 2.450 179.810 177.584 -0.373 0.000 1.191 510 A CA 1.760 53.645 52.037 -0.252 0.000 0.623 510 A CB -0.993 17.884 19.000 -0.206 0.000 0.826 510 A HN 0.364 nan 8.150 nan 0.000 0.444 511 L N -0.882 120.050 121.223 -0.486 0.000 1.970 511 L HA -0.295 4.044 4.340 -0.001 0.000 0.212 511 L C 2.996 179.330 176.870 -0.893 0.000 1.071 511 L CA 1.923 56.301 54.840 -0.769 0.000 0.751 511 L CB -0.804 40.888 42.059 -0.613 0.000 0.889 511 L HN 0.503 nan 8.230 nan 0.000 0.432 512 Q N -0.632 118.732 119.800 -0.726 0.000 2.112 512 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 512 Q C 2.398 178.237 176.000 -0.267 0.000 0.987 512 Q CA 1.521 57.035 55.803 -0.482 0.000 0.858 512 Q CB -0.186 28.247 28.738 -0.509 0.000 0.905 512 Q HN 0.386 nan 8.270 nan 0.000 0.420 513 R N 0.054 120.391 120.500 -0.271 0.000 2.073 513 R HA -0.060 4.279 4.340 -0.001 0.000 0.229 513 R C 2.176 178.401 176.300 -0.125 0.000 1.120 513 R CA 1.035 57.041 56.100 -0.158 0.000 0.967 513 R CB -0.181 30.035 30.300 -0.140 0.000 0.862 513 R HN 0.214 nan 8.270 nan 0.000 0.436 514 A N 0.607 123.302 122.820 -0.208 0.000 1.940 514 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 514 A C 1.837 179.454 177.584 0.056 0.000 1.176 514 A CA 1.231 53.194 52.037 -0.124 0.000 0.631 514 A CB -0.580 18.291 19.000 -0.215 0.000 0.814 514 A HN 0.292 nan 8.150 nan 0.000 0.446 515 F N 0.941 120.867 119.950 -0.040 0.000 2.259 515 F HA -0.077 4.450 4.527 -0.001 0.000 0.298 515 F C 2.868 178.653 175.800 -0.025 0.000 1.088 515 F CA 0.956 58.941 58.000 -0.025 0.000 1.358 515 F CB -0.939 38.053 39.000 -0.013 0.000 1.040 515 F HN 0.382 nan 8.300 nan 0.000 0.505 516 S N -0.359 115.427 115.700 0.144 0.000 2.439 516 S HA 0.082 4.551 4.470 -0.001 0.000 0.224 516 S C 0.952 175.578 174.600 0.043 0.000 1.029 516 S CA -0.141 58.103 58.200 0.073 0.000 0.946 516 S CB -0.816 62.407 63.200 0.037 0.000 0.797 516 S HN 0.136 nan 8.310 nan 0.000 0.504 517 I N 3.003 123.593 120.570 0.033 0.000 2.880 517 I HA -0.057 4.112 4.170 -0.001 0.000 0.296 517 I C 0.238 176.373 176.117 0.031 0.000 1.220 517 I CA 0.422 61.735 61.300 0.023 0.000 1.435 517 I CB 0.140 38.150 38.000 0.016 0.000 1.339 517 I HN 0.211 nan 8.210 nan 0.000 0.583 518 D N 5.150 125.562 120.400 0.020 0.000 2.517 518 D HA 0.494 5.133 4.640 -0.001 0.000 0.220 518 D C 0.066 176.376 176.300 0.017 0.000 1.158 518 D CA 0.435 54.445 54.000 0.017 0.000 0.992 518 D CB -0.014 40.793 40.800 0.010 0.000 1.058 518 D HN 0.732 nan 8.370 nan 0.000 0.516 519 G N 2.379 111.194 108.800 0.025 0.000 2.356 519 G HA2 0.088 4.047 3.960 -0.001 0.000 0.288 519 G HA3 0.088 4.047 3.960 -0.001 0.000 0.288 519 G C -3.003 171.919 174.900 0.036 0.000 1.302 519 G CA -1.118 43.995 45.100 0.022 0.000 0.887 519 G HN 0.126 nan 8.290 nan 0.000 0.521 520 P HA 0.452 nan 4.420 nan 0.000 0.267 520 P C -0.480 176.864 177.300 0.073 0.000 1.205 520 P CA -0.097 63.033 63.100 0.050 0.000 0.765 520 P CB 1.291 32.994 31.700 0.005 0.000 0.828 521 V N 4.798 124.775 119.914 0.105 0.000 2.686 521 V HA 0.350 4.469 4.120 -0.001 0.000 0.306 521 V C -0.263 175.904 176.094 0.122 0.000 1.065 521 V CA -0.695 61.664 62.300 0.097 0.000 0.894 521 V CB 2.117 33.974 31.823 0.056 0.000 1.004 521 V HN 0.412 nan 8.190 nan 0.000 0.424 522 L N 5.529 126.828 121.223 0.127 0.000 2.287 522 L HA 0.683 5.022 4.340 -0.001 0.000 0.287 522 L C -0.816 176.027 176.870 -0.046 0.000 1.022 522 L CA -0.427 54.433 54.840 0.033 0.000 0.814 522 L CB 1.515 43.576 42.059 0.003 0.000 1.217 522 L HN 0.506 nan 8.230 nan 0.000 0.420 523 V N 4.082 123.939 119.914 -0.095 0.000 2.288 523 V HA 0.173 4.292 4.120 -0.001 0.000 0.266 523 V C -0.239 175.765 176.094 -0.150 0.000 1.048 523 V CA -0.529 61.700 62.300 -0.119 0.000 0.842 523 V CB 0.898 32.635 31.823 -0.143 0.000 1.064 523 V HN 0.655 nan 8.190 nan 0.000 0.472 524 D N 4.736 125.066 120.400 -0.116 0.000 2.435 524 D HA 0.168 4.808 4.640 -0.001 0.000 0.230 524 D C -0.179 176.068 176.300 -0.088 0.000 1.215 524 D CA 0.075 54.024 54.000 -0.086 0.000 0.947 524 D CB 0.942 41.744 40.800 0.003 0.000 1.048 524 D HN 0.282 nan 8.370 nan 0.000 0.512 525 V N 4.470 124.301 119.914 -0.139 0.000 2.385 525 V HA 0.145 4.264 4.120 -0.001 0.000 0.269 525 V C 0.542 176.571 176.094 -0.109 0.000 1.043 525 V CA -0.913 61.293 62.300 -0.158 0.000 0.906 525 V CB 1.525 33.182 31.823 -0.277 0.000 0.995 525 V HN 0.234 nan 8.190 nan 0.000 0.467 526 V N 7.075 126.946 119.914 -0.072 0.000 2.370 526 V HA 0.175 4.294 4.120 -0.001 0.000 0.257 526 V C 0.383 176.444 176.094 -0.054 0.000 1.064 526 V CA -0.054 62.221 62.300 -0.042 0.000 0.975 526 V CB 0.811 32.612 31.823 -0.036 0.000 1.067 526 V HN 0.745 nan 8.190 nan 0.000 0.485 527 V N 3.010 122.904 119.914 -0.034 0.000 2.973 527 V HA 0.954 5.073 4.120 -0.001 0.000 0.314 527 V C 0.608 176.695 176.094 -0.011 0.000 1.066 527 V CA -0.744 61.537 62.300 -0.033 0.000 1.021 527 V CB 1.524 33.353 31.823 0.010 0.000 1.076 527 V HN 0.834 nan 8.190 nan 0.000 0.462 528 A N 1.746 124.538 122.820 -0.047 0.000 2.425 528 A HA 0.338 4.658 4.320 -0.001 0.000 0.242 528 A C 0.656 178.270 177.584 0.050 0.000 1.077 528 A CA -0.380 51.631 52.037 -0.043 0.000 0.781 528 A CB -0.143 18.768 19.000 -0.149 0.000 1.020 528 A HN 0.905 nan 8.150 nan 0.000 0.494 529 K N 2.296 122.730 120.400 0.056 0.000 2.737 529 K HA 0.073 4.393 4.320 -0.001 0.000 0.251 529 K C -0.507 176.183 176.600 0.150 0.000 1.280 529 K CA -0.112 56.236 56.287 0.100 0.000 1.219 529 K CB -0.009 32.537 32.500 0.076 0.000 1.587 529 K HN 0.578 nan 8.250 nan 0.000 0.279 530 E N 2.257 122.587 120.200 0.217 0.000 2.608 530 E HA -0.094 4.255 4.350 -0.001 0.000 0.259 530 E C 0.005 176.818 176.600 0.356 0.000 0.951 530 E CA 0.825 57.412 56.400 0.311 0.000 0.945 530 E CB 0.494 30.484 29.700 0.483 0.000 0.916 530 E HN 0.401 nan 8.360 nan 0.000 0.477 531 E N 1.111 121.456 120.200 0.242 0.000 2.292 531 E HA 0.425 4.774 4.350 -0.001 0.000 0.258 531 E C -0.510 176.137 176.600 0.078 0.000 1.115 531 E CA -0.864 55.638 56.400 0.170 0.000 0.929 531 E CB 0.922 30.683 29.700 0.100 0.000 1.161 531 E HN 0.062 nan 8.360 nan 0.000 0.453 532 L N 1.547 122.765 121.223 -0.009 0.000 2.490 532 L HA 0.363 4.702 4.340 -0.001 0.000 0.256 532 L C -0.991 175.821 176.870 -0.095 0.000 1.089 532 L CA -0.133 54.611 54.840 -0.161 0.000 0.916 532 L CB 0.856 42.701 42.059 -0.356 0.000 1.188 532 L HN 0.594 nan 8.230 nan 0.000 0.476 533 A N 4.940 127.720 122.820 -0.067 0.000 2.511 533 A HA 0.504 4.823 4.320 -0.001 0.000 0.242 533 A C -0.131 177.410 177.584 -0.070 0.000 1.069 533 A CA 0.359 52.367 52.037 -0.049 0.000 0.763 533 A CB -0.117 18.863 19.000 -0.032 0.000 1.001 533 A HN 0.614 nan 8.150 nan 0.000 0.498 534 I N 3.894 124.428 120.570 -0.059 0.000 2.436 534 I HA 0.279 4.448 4.170 -0.001 0.000 0.289 534 I C -2.298 173.786 176.117 -0.055 0.000 1.010 534 I CA -2.232 59.027 61.300 -0.067 0.000 1.098 534 I CB 2.212 40.171 38.000 -0.069 0.000 1.266 534 I HN 0.428 nan 8.210 nan 0.000 0.434 535 P HA 0.050 nan 4.420 nan 0.000 0.265 535 P C -2.110 175.161 177.300 -0.048 0.000 1.187 535 P CA -0.811 62.259 63.100 -0.050 0.000 0.766 535 P CB 0.034 31.700 31.700 -0.056 0.000 0.820 536 P HA -0.162 nan 4.420 nan 0.000 0.221 536 P C 1.492 178.766 177.300 -0.043 0.000 1.150 536 P CA 1.092 64.169 63.100 -0.038 0.000 0.800 536 P CB -0.112 31.568 31.700 -0.032 0.000 0.787 537 Q N -0.071 119.701 119.800 -0.047 0.000 2.135 537 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 537 Q C 1.950 177.907 176.000 -0.071 0.000 0.981 537 Q CA 1.444 57.214 55.803 -0.056 0.000 0.856 537 Q CB -0.446 28.258 28.738 -0.057 0.000 0.902 537 Q HN 0.228 nan 8.270 nan 0.000 0.425 538 I N 0.179 120.704 120.570 -0.074 0.000 2.333 538 I HA -0.210 3.960 4.170 -0.001 0.000 0.246 538 I C 2.214 178.291 176.117 -0.066 0.000 1.106 538 I CA 0.808 62.056 61.300 -0.086 0.000 1.411 538 I CB -0.143 37.802 38.000 -0.092 0.000 1.082 538 I HN 0.164 nan 8.210 nan 0.000 0.420 539 K N 0.816 121.185 120.400 -0.052 0.000 2.113 539 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 539 K C 2.094 178.678 176.600 -0.026 0.000 1.047 539 K CA 1.297 57.563 56.287 -0.034 0.000 0.928 539 K CB -0.172 32.308 32.500 -0.032 0.000 0.716 539 K HN 0.302 nan 8.250 nan 0.000 0.446 540 L N 1.180 122.381 121.223 -0.037 0.000 1.989 540 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 540 L C 2.473 179.322 176.870 -0.035 0.000 1.071 540 L CA 1.407 56.228 54.840 -0.033 0.000 0.749 540 L CB -0.427 41.606 42.059 -0.043 0.000 0.890 540 L HN 0.276 nan 8.230 nan 0.000 0.431 541 E N -0.080 120.073 120.200 -0.080 0.000 2.085 541 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 541 E C 2.072 178.666 176.600 -0.009 0.000 0.994 541 E CA 1.311 57.624 56.400 -0.145 0.000 0.801 541 E CB -0.339 29.203 29.700 -0.264 0.000 0.743 541 E HN 0.604 nan 8.360 nan 0.000 0.453 542 Q N 0.242 120.058 119.800 0.026 0.000 2.112 542 Q HA -0.129 4.210 4.340 -0.001 0.000 0.206 542 Q C 2.115 178.188 176.000 0.122 0.000 0.987 542 Q CA 1.578 57.442 55.803 0.102 0.000 0.858 542 Q CB -0.266 28.498 28.738 0.043 0.000 0.905 542 Q HN 0.257 nan 8.270 nan 0.000 0.420 543 A N 1.026 123.890 122.820 0.075 0.000 2.172 543 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 543 A C 1.663 179.306 177.584 0.098 0.000 1.154 543 A CA 1.051 53.128 52.037 0.067 0.000 0.701 543 A CB -0.154 18.867 19.000 0.036 0.000 0.789 543 A HN 0.193 nan 8.150 nan 0.000 0.465 544 K N -1.480 119.020 120.400 0.166 0.000 2.365 544 K HA 0.200 4.519 4.320 -0.001 0.000 0.197 544 K C 0.804 177.550 176.600 0.244 0.000 1.042 544 K CA 0.556 56.983 56.287 0.234 0.000 0.987 544 K CB 0.058 32.747 32.500 0.315 0.000 0.779 544 K HN 0.624 nan 8.250 nan 0.000 0.484 545 G N 1.102 110.046 108.800 0.239 0.000 2.337 545 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.134 545 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.134 545 G C -0.697 174.105 174.900 -0.163 0.000 1.052 545 G CA -0.851 44.257 45.100 0.014 0.000 0.737 545 G HN 0.061 nan 8.290 nan 0.000 0.485 546 F N 1.338 121.296 119.950 0.013 0.000 2.551 546 F HA 0.774 5.300 4.527 -0.001 0.000 0.316 546 F C 0.808 176.614 175.800 0.009 0.000 1.089 546 F CA -0.555 57.456 58.000 0.018 0.000 0.915 546 F CB 2.096 41.102 39.000 0.010 0.000 1.186 546 F HN 0.292 nan 8.300 nan 0.000 0.456 547 S N 1.867 117.673 115.700 0.176 0.000 2.707 547 S HA 0.527 4.996 4.470 -0.001 0.000 0.276 547 S C 0.835 175.461 174.600 0.044 0.000 1.179 547 S CA -0.789 57.472 58.200 0.102 0.000 0.992 547 S CB 0.834 64.117 63.200 0.139 0.000 1.030 547 S HN 0.648 nan 8.310 nan 0.000 0.554 548 L N -0.588 120.563 121.223 -0.120 0.000 2.275 548 L HA -0.045 4.294 4.340 -0.001 0.000 0.215 548 L C 1.876 178.570 176.870 -0.293 0.000 1.119 548 L CA 1.092 55.785 54.840 -0.246 0.000 0.790 548 L CB -0.765 41.062 42.059 -0.386 0.000 0.919 548 L HN 0.684 nan 8.230 nan 0.000 0.443 549 Y N -0.734 119.502 120.300 -0.106 0.000 2.373 549 Y HA -0.073 4.477 4.550 -0.001 0.000 0.293 549 Y C 2.395 178.259 175.900 -0.060 0.000 1.129 549 Y CA 0.842 58.786 58.100 -0.261 0.000 1.226 549 Y CB -0.366 37.936 38.460 -0.264 0.000 1.000 549 Y HN 0.125 nan 8.280 nan 0.000 0.549 550 M N -0.540 119.180 119.600 0.200 0.000 2.556 550 M HA 0.098 4.577 4.480 -0.001 0.000 0.245 550 M C -0.118 176.338 176.300 0.260 0.000 1.128 550 M CA 0.563 56.024 55.300 0.269 0.000 1.069 550 M CB 0.167 32.941 32.600 0.289 0.000 1.469 550 M HN 0.000 nan 8.290 nan 0.000 0.494 551 L N -0.114 121.192 121.223 0.139 0.000 2.358 551 L HA 0.383 4.722 4.340 -0.001 0.000 0.268 551 L C 0.637 177.465 176.870 -0.069 0.000 1.032 551 L CA -0.899 53.949 54.840 0.012 0.000 0.805 551 L CB 0.917 42.933 42.059 -0.073 0.000 1.253 551 L HN 0.040 nan 8.230 nan 0.000 0.452 552 R N 1.558 121.916 120.500 -0.235 0.000 4.154 552 R HA 0.403 4.742 4.340 -0.001 0.000 0.186 552 R C -0.552 175.456 176.300 -0.486 0.000 1.750 552 R CA -0.147 55.615 56.100 -0.562 0.000 1.431 552 R CB -0.377 29.619 30.300 -0.507 0.000 1.383 552 R HN 0.583 nan 8.270 nan 0.000 0.788 553 A N 1.633 124.265 122.820 -0.313 0.000 2.498 553 A HA 0.744 5.063 4.320 -0.001 0.000 0.298 553 A C -1.030 176.489 177.584 -0.110 0.000 1.075 553 A CA -0.697 51.213 52.037 -0.212 0.000 0.714 553 A CB 1.778 20.676 19.000 -0.170 0.000 1.299 553 A HN 0.461 nan 8.150 nan 0.000 0.407 554 I N 0.629 121.121 120.570 -0.130 0.000 2.994 554 I HA 0.512 4.681 4.170 -0.001 0.000 0.306 554 I C -1.174 174.859 176.117 -0.140 0.000 1.195 554 I CA -1.124 60.113 61.300 -0.105 0.000 1.001 554 I CB 1.953 39.917 38.000 -0.059 0.000 1.244 554 I HN 0.653 nan 8.210 nan 0.000 0.437 555 I N 3.800 124.269 120.570 -0.168 0.000 2.428 555 I HA 0.168 4.337 4.170 -0.001 0.000 0.289 555 I C 0.509 176.569 176.117 -0.095 0.000 1.019 555 I CA -0.129 61.069 61.300 -0.170 0.000 1.351 555 I CB 1.487 39.354 38.000 -0.222 0.000 1.412 555 I HN 0.619 nan 8.210 nan 0.000 0.513 556 S N 4.101 119.771 115.700 -0.050 0.000 2.576 556 S HA 0.089 4.559 4.470 -0.001 0.000 0.272 556 S C 1.401 176.048 174.600 0.077 0.000 1.352 556 S CA -0.211 58.003 58.200 0.023 0.000 1.021 556 S CB 1.276 64.492 63.200 0.026 0.000 0.887 556 S HN 0.872 nan 8.310 nan 0.000 0.542 557 G N 1.023 109.917 108.800 0.157 0.000 2.475 557 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 557 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 557 G C 1.446 176.473 174.900 0.211 0.000 1.125 557 G CA 0.918 46.171 45.100 0.255 0.000 0.755 557 G HN 0.827 nan 8.290 nan 0.000 0.565 558 R N 0.037 120.625 120.500 0.147 0.000 2.092 558 R HA 0.108 4.447 4.340 -0.001 0.000 0.231 558 R C 1.981 178.395 176.300 0.190 0.000 1.119 558 R CA 1.327 57.508 56.100 0.135 0.000 0.970 558 R CB -0.320 30.028 30.300 0.079 0.000 0.864 558 R HN 0.492 nan 8.270 nan 0.000 0.440 559 G N 0.640 109.544 108.800 0.173 0.000 2.141 559 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.231 559 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.231 559 G C 0.071 175.045 174.900 0.124 0.000 0.984 559 G CA 0.497 45.738 45.100 0.235 0.000 0.660 559 G HN 0.628 nan 8.290 nan 0.000 0.525 560 D N 0.230 120.664 120.400 0.056 0.000 2.431 560 D HA 0.270 4.909 4.640 -0.001 0.000 0.213 560 D C 0.574 176.842 176.300 -0.054 0.000 1.130 560 D CA 0.706 54.719 54.000 0.022 0.000 0.834 560 D CB 0.077 40.923 40.800 0.076 0.000 0.985 560 D HN 0.844 nan 8.370 nan 0.000 0.504 561 E N -1.359 118.785 120.200 -0.093 0.000 2.401 561 E HA 0.456 4.805 4.350 -0.001 0.000 0.280 561 E C -1.632 174.891 176.600 -0.130 0.000 1.039 561 E CA -1.138 55.199 56.400 -0.106 0.000 0.814 561 E CB 1.362 31.029 29.700 -0.055 0.000 1.275 561 E HN -0.176 nan 8.360 nan 0.000 0.448 562 V N 2.674 122.505 119.914 -0.137 0.000 2.427 562 V HA 0.490 4.609 4.120 -0.001 0.000 0.286 562 V C 0.236 176.268 176.094 -0.104 0.000 1.034 562 V CA -0.535 61.679 62.300 -0.143 0.000 0.893 562 V CB 0.797 32.520 31.823 -0.167 0.000 0.982 562 V HN 0.645 nan 8.190 nan 0.000 0.452 563 I N 0.893 121.407 120.570 -0.094 0.000 2.608 563 I HA 0.648 4.817 4.170 -0.001 0.000 0.295 563 I C -0.120 175.940 176.117 -0.095 0.000 1.049 563 I CA -0.785 60.471 61.300 -0.074 0.000 1.063 563 I CB 2.040 40.017 38.000 -0.038 0.000 1.248 563 I HN 0.698 nan 8.210 nan 0.000 0.424 564 E N 5.812 125.957 120.200 -0.092 0.000 2.376 564 E HA 0.214 4.563 4.350 -0.001 0.000 0.266 564 E C -1.168 175.361 176.600 -0.119 0.000 1.009 564 E CA -0.489 55.838 56.400 -0.121 0.000 0.902 564 E CB 0.924 30.566 29.700 -0.096 0.000 0.972 564 E HN 0.623 nan 8.360 nan 0.000 0.439 565 L N 4.014 125.100 121.223 -0.228 0.000 2.313 565 L HA 0.333 4.673 4.340 -0.001 0.000 0.282 565 L C 0.367 177.201 176.870 -0.059 0.000 1.092 565 L CA -0.470 54.230 54.840 -0.233 0.000 0.831 565 L CB 0.964 42.567 42.059 -0.760 0.000 1.159 565 L HN 0.564 nan 8.230 nan 0.000 0.442 566 A N 4.268 127.165 122.820 0.128 0.000 2.282 566 A HA 0.397 4.716 4.320 -0.001 0.000 0.319 566 A C -0.156 177.579 177.584 0.252 0.000 1.121 566 A CA -0.685 51.435 52.037 0.139 0.000 0.836 566 A CB 0.763 19.820 19.000 0.095 0.000 1.146 566 A HN 0.701 nan 8.150 nan 0.000 0.494 567 K N 0.795 121.285 120.400 0.150 0.000 2.379 567 K HA 0.310 4.629 4.320 -0.001 0.000 0.284 567 K C -0.928 175.708 176.600 0.059 0.000 1.044 567 K CA 0.421 56.778 56.287 0.117 0.000 0.974 567 K CB 0.240 32.769 32.500 0.050 0.000 0.962 567 K HN 0.640 nan 8.250 nan 0.000 0.474 568 T N 4.282 118.835 114.554 -0.001 0.000 2.841 568 T HA 0.301 4.650 4.350 -0.001 0.000 0.285 568 T C -0.942 173.648 174.700 -0.184 0.000 0.991 568 T CA -0.940 61.105 62.100 -0.092 0.000 0.966 568 T CB 0.850 69.573 68.868 -0.243 0.000 0.962 568 T HN 0.527 nan 8.240 nan 0.000 0.438 569 N N 1.921 120.590 118.700 -0.051 0.000 2.400 569 N HA 0.361 5.100 4.740 -0.001 0.000 0.288 569 N C -1.218 174.409 175.510 0.195 0.000 1.024 569 N CA -0.542 52.489 53.050 -0.031 0.000 0.894 569 N CB 1.256 39.746 38.487 0.004 0.000 1.173 569 N HN 0.490 nan 8.380 nan 0.000 0.487 570 W N 2.202 123.516 121.300 0.022 0.000 2.429 570 W HA 0.370 5.029 4.660 -0.001 0.000 0.314 570 W C -0.131 176.408 176.519 0.034 0.000 1.062 570 W CA -0.869 56.497 57.345 0.035 0.000 1.211 570 W CB 0.130 29.639 29.460 0.081 0.000 1.305 570 W HN 0.222 nan 8.180 nan 0.000 0.476 571 L N 3.948 125.304 121.223 0.221 0.000 2.573 571 L HA -0.079 4.260 4.340 -0.001 0.000 0.290 571 L C 1.359 178.302 176.870 0.122 0.000 1.247 571 L CA 0.610 55.525 54.840 0.125 0.000 0.876 571 L CB -0.551 41.551 42.059 0.072 0.000 1.123 571 L HN 0.600 nan 8.230 nan 0.000 0.505 572 R N 0.000 120.551 120.500 0.085 0.000 2.786 572 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 572 R CA 0.000 56.141 56.100 0.068 0.000 0.921 572 R CB 0.000 30.331 30.300 0.053 0.000 0.687 572 R HN 0.000 nan 8.270 nan 0.000 0.535