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 1ajb_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQGATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAE ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.013 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 P HA 0.272 nan 4.420 nan 0.000 0.263 2 P C -0.697 176.595 177.300 -0.013 0.000 1.345 2 P CA 0.039 63.134 63.100 -0.009 0.000 1.119 2 P CB 0.137 31.832 31.700 -0.008 0.000 1.363 3 E N 4.033 124.228 120.200 -0.008 0.000 1.963 3 E HA 0.223 4.571 4.350 -0.003 0.000 0.274 3 E C 0.055 176.666 176.600 0.019 0.000 1.061 3 E CA -0.510 55.883 56.400 -0.011 0.000 0.847 3 E CB -0.118 29.575 29.700 -0.013 0.000 1.083 3 E HN 0.329 nan 8.360 nan 0.000 0.402 4 M N 5.267 124.870 119.600 0.005 0.000 2.136 4 M HA -0.195 4.283 4.480 -0.003 0.000 0.564 4 M C -1.988 174.437 176.300 0.208 0.000 1.234 4 M CA 0.105 55.431 55.300 0.042 0.000 0.577 4 M CB -0.395 32.140 32.600 -0.108 0.000 1.911 4 M HN 0.386 nan 8.290 nan 0.000 0.583 5 P HA 0.388 nan 4.420 nan 0.000 0.278 5 P C -0.538 176.885 177.300 0.205 0.000 1.238 5 P CA -0.542 62.654 63.100 0.161 0.000 0.794 5 P CB 0.835 32.586 31.700 0.085 0.000 0.955 6 V N 2.867 122.804 119.914 0.039 0.000 2.863 6 V HA 0.205 4.323 4.120 -0.003 0.000 0.307 6 V C 0.634 176.747 176.094 0.033 0.000 1.061 6 V CA -0.848 61.415 62.300 -0.061 0.000 1.024 6 V CB 0.943 32.628 31.823 -0.230 0.000 1.049 6 V HN 0.332 nan 8.190 nan 0.000 0.471 7 L N 3.244 124.515 121.223 0.079 0.000 2.342 7 L HA 0.186 4.524 4.340 -0.003 0.000 0.285 7 L C 1.285 178.232 176.870 0.128 0.000 1.095 7 L CA -0.462 54.432 54.840 0.089 0.000 0.843 7 L CB 0.450 42.584 42.059 0.126 0.000 1.201 7 L HN 0.797 nan 8.230 nan 0.000 0.445 8 E N 2.509 122.729 120.200 0.032 0.000 2.023 8 E HA -0.187 4.161 4.350 -0.003 0.000 0.196 8 E C 0.408 176.983 176.600 -0.040 0.000 1.003 8 E CA 1.106 57.522 56.400 0.028 0.000 0.809 8 E CB -0.150 29.543 29.700 -0.012 0.000 0.755 8 E HN 0.593 nan 8.360 nan 0.000 0.449 9 N N -0.483 118.048 118.700 -0.281 0.000 2.533 9 N HA 0.214 4.952 4.740 -0.003 0.000 0.289 9 N C -1.093 173.946 175.510 -0.785 0.000 1.103 9 N CA -0.469 52.258 53.050 -0.540 0.000 0.877 9 N CB 1.038 39.381 38.487 -0.241 0.000 1.419 9 N HN -0.071 nan 8.380 nan 0.000 0.517 10 R N 1.957 121.530 120.500 -1.545 0.000 2.767 10 R HA 0.419 4.758 4.340 -0.003 0.000 0.377 10 R C -0.407 175.578 176.300 -0.524 0.000 1.151 10 R CA -0.319 55.296 56.100 -0.809 0.000 1.046 10 R CB 0.573 30.539 30.300 -0.557 0.000 1.404 10 R HN 0.540 nan 8.270 nan 0.000 0.580 11 A N 0.629 123.198 122.820 -0.418 0.000 2.271 11 A HA 0.683 5.001 4.320 -0.003 0.000 0.288 11 A C 0.196 177.717 177.584 -0.106 0.000 1.094 11 A CA -0.391 51.566 52.037 -0.133 0.000 0.828 11 A CB 0.529 19.498 19.000 -0.053 0.000 1.091 11 A HN 0.356 nan 8.150 nan 0.000 0.493 12 A N 0.119 122.906 122.820 -0.055 0.000 2.546 12 A HA 0.274 4.592 4.320 -0.003 0.000 0.243 12 A C 0.864 178.418 177.584 -0.050 0.000 1.063 12 A CA 0.101 52.109 52.037 -0.048 0.000 0.757 12 A CB -0.028 18.953 19.000 -0.031 0.000 0.991 12 A HN 0.838 nan 8.150 nan 0.000 0.503 13 Q N 1.310 121.080 119.800 -0.051 0.000 2.224 13 Q HA 0.153 4.491 4.340 -0.003 0.000 0.203 13 Q C 1.143 177.122 176.000 -0.035 0.000 0.970 13 Q CA 1.903 57.677 55.803 -0.047 0.000 0.865 13 Q CB 0.061 28.771 28.738 -0.046 0.000 0.922 13 Q HN 1.009 nan 8.270 nan 0.000 0.445 14 G N -1.396 107.387 108.800 -0.029 0.000 3.008 14 G HA2 0.114 4.072 3.960 -0.003 0.000 0.148 14 G HA3 0.114 4.072 3.960 -0.003 0.000 0.148 14 G C -1.508 173.379 174.900 -0.021 0.000 1.184 14 G CA -0.321 44.765 45.100 -0.024 0.000 1.087 14 G HN 0.061 nan 8.290 nan 0.000 0.602 15 D N 1.325 121.714 120.400 -0.018 0.000 2.339 15 D HA 0.216 4.854 4.640 -0.003 0.000 0.241 15 D C 1.961 178.251 176.300 -0.017 0.000 1.183 15 D CA -0.564 53.426 54.000 -0.017 0.000 0.859 15 D CB 0.470 41.261 40.800 -0.015 0.000 1.067 15 D HN 0.459 nan 8.370 nan 0.000 0.484 16 I N 1.333 121.893 120.570 -0.017 0.000 2.850 16 I HA -0.135 4.033 4.170 -0.003 0.000 0.266 16 I C 1.362 177.471 176.117 -0.014 0.000 1.257 16 I CA 1.178 62.468 61.300 -0.016 0.000 1.465 16 I CB -0.678 37.311 38.000 -0.017 0.000 1.091 16 I HN 0.331 nan 8.210 nan 0.000 0.467 17 T N -1.413 113.133 114.554 -0.013 0.000 3.100 17 T HA 0.504 4.852 4.350 -0.003 0.000 0.253 17 T C 0.751 175.444 174.700 -0.011 0.000 1.118 17 T CA 0.173 62.266 62.100 -0.011 0.000 1.058 17 T CB -0.140 68.721 68.868 -0.011 0.000 0.953 17 T HN 0.438 nan 8.240 nan 0.000 0.515 18 A N 1.769 124.582 122.820 -0.012 0.000 2.330 18 A HA 0.759 5.077 4.320 -0.003 0.000 0.329 18 A C -2.784 174.793 177.584 -0.011 0.000 1.135 18 A CA -2.316 49.714 52.037 -0.011 0.000 0.817 18 A CB 0.524 19.517 19.000 -0.012 0.000 1.269 18 A HN 0.166 nan 8.150 nan 0.000 0.469 19 P HA 0.211 nan 4.420 nan 0.000 0.261 19 P C 1.080 178.373 177.300 -0.012 0.000 1.173 19 P CA 2.178 65.272 63.100 -0.010 0.000 0.760 19 P CB 0.478 32.173 31.700 -0.009 0.000 0.783 20 G N 3.052 111.845 108.800 -0.013 0.000 2.228 20 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.270 20 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.270 20 G C 1.337 176.227 174.900 -0.018 0.000 0.976 20 G CA 0.543 45.633 45.100 -0.015 0.000 0.636 20 G HN 0.744 nan 8.290 nan 0.000 0.542 21 G N 0.280 109.070 108.800 -0.017 0.000 2.443 21 G HA2 0.274 4.233 3.960 -0.003 0.000 0.219 21 G HA3 0.274 4.233 3.960 -0.003 0.000 0.219 21 G C 1.601 176.488 174.900 -0.022 0.000 1.131 21 G CA 1.895 46.983 45.100 -0.020 0.000 0.775 21 G HN 1.614 nan 8.290 nan 0.000 0.547 22 A N -0.094 122.714 122.820 -0.020 0.000 2.345 22 A HA 0.416 4.734 4.320 -0.003 0.000 0.225 22 A C 1.208 178.777 177.584 -0.025 0.000 1.243 22 A CA -0.469 51.555 52.037 -0.021 0.000 0.875 22 A CB 0.012 19.002 19.000 -0.016 0.000 0.929 22 A HN 0.301 nan 8.150 nan 0.000 0.502 23 R N 0.155 120.639 120.500 -0.027 0.000 2.570 23 R HA 0.191 4.530 4.340 -0.003 0.000 0.277 23 R C 0.635 176.907 176.300 -0.047 0.000 1.039 23 R CA 0.084 56.164 56.100 -0.032 0.000 1.065 23 R CB 0.409 30.691 30.300 -0.031 0.000 0.964 23 R HN 0.373 nan 8.270 nan 0.000 0.428 24 R N 2.077 122.546 120.500 -0.052 0.000 2.290 24 R HA 0.168 4.506 4.340 -0.003 0.000 0.197 24 R C 0.086 176.330 176.300 -0.094 0.000 0.913 24 R CA 0.311 56.361 56.100 -0.084 0.000 1.040 24 R CB 0.258 30.512 30.300 -0.077 0.000 0.992 24 R HN 0.368 nan 8.270 nan 0.000 0.500 25 L N 0.676 121.861 121.223 -0.064 0.000 2.317 25 L HA 0.262 4.600 4.340 -0.003 0.000 0.281 25 L C 1.366 178.206 176.870 -0.050 0.000 1.024 25 L CA -0.432 54.374 54.840 -0.057 0.000 0.810 25 L CB 1.995 44.032 42.059 -0.037 0.000 1.240 25 L HN 0.067 nan 8.230 nan 0.000 0.427 26 T N -1.732 112.791 114.554 -0.051 0.000 3.010 26 T HA 0.279 4.627 4.350 -0.003 0.000 0.252 26 T C 0.703 175.384 174.700 -0.030 0.000 1.047 26 T CA 0.442 62.517 62.100 -0.042 0.000 1.140 26 T CB 0.451 69.293 68.868 -0.044 0.000 0.885 26 T HN 0.692 nan 8.240 nan 0.000 0.464 27 G N 0.303 109.087 108.800 -0.028 0.000 2.782 27 G HA2 0.486 4.444 3.960 -0.003 0.000 0.304 27 G HA3 0.486 4.444 3.960 -0.003 0.000 0.304 27 G C -1.923 172.967 174.900 -0.017 0.000 1.315 27 G CA -0.699 44.389 45.100 -0.020 0.000 0.791 27 G HN 0.244 nan 8.290 nan 0.000 0.519 28 D N -1.240 119.152 120.400 -0.013 0.000 2.399 28 D HA 0.341 4.979 4.640 -0.003 0.000 0.241 28 D C 0.874 177.169 176.300 -0.008 0.000 1.133 28 D CA 0.175 54.170 54.000 -0.009 0.000 0.890 28 D CB 1.403 42.199 40.800 -0.007 0.000 1.201 28 D HN 0.209 nan 8.370 nan 0.000 0.432 29 Q N 0.940 120.737 119.800 -0.006 0.000 2.281 29 Q HA 0.115 4.454 4.340 -0.003 0.000 0.215 29 Q C 1.490 177.490 176.000 0.000 0.000 0.867 29 Q CA 0.292 56.093 55.803 -0.003 0.000 0.940 29 Q CB 0.373 29.110 28.738 -0.001 0.000 1.111 29 Q HN 0.636 nan 8.270 nan 0.000 0.513 30 T N -0.198 114.355 114.554 -0.001 0.000 2.665 30 T HA -0.250 4.098 4.350 -0.003 0.000 0.268 30 T C 1.663 176.362 174.700 -0.001 0.000 1.035 30 T CA 1.673 63.773 62.100 -0.000 0.000 1.151 30 T CB -0.333 68.534 68.868 -0.002 0.000 0.862 30 T HN 0.414 nan 8.240 nan 0.000 0.438 31 A N 1.101 123.920 122.820 -0.002 0.000 1.968 31 A HA 0.341 4.660 4.320 -0.003 0.000 0.217 31 A C 2.630 180.214 177.584 0.000 0.000 1.169 31 A CA 1.534 53.569 52.037 -0.002 0.000 0.638 31 A CB -0.949 18.049 19.000 -0.003 0.000 0.812 31 A HN 0.510 nan 8.150 nan 0.000 0.446 32 A N -0.643 122.179 122.820 0.003 0.000 1.933 32 A HA 0.006 4.324 4.320 -0.003 0.000 0.218 32 A C 2.032 179.624 177.584 0.013 0.000 1.175 32 A CA 1.604 53.647 52.037 0.010 0.000 0.628 32 A CB -0.473 18.535 19.000 0.013 0.000 0.814 32 A HN 0.406 nan 8.150 nan 0.000 0.444 33 L N -0.373 120.855 121.223 0.009 0.000 2.056 33 L HA -0.066 4.272 4.340 -0.003 0.000 0.207 33 L C 2.586 179.454 176.870 -0.003 0.000 1.078 33 L CA 1.569 56.414 54.840 0.008 0.000 0.749 33 L CB -0.535 41.528 42.059 0.007 0.000 0.901 33 L HN 0.320 nan 8.230 nan 0.000 0.433 34 R N -0.442 120.055 120.500 -0.005 0.000 2.091 34 R HA -0.166 4.173 4.340 -0.003 0.000 0.238 34 R C 1.403 177.692 176.300 -0.018 0.000 1.136 34 R CA 1.533 57.625 56.100 -0.012 0.000 0.959 34 R CB -0.443 29.851 30.300 -0.011 0.000 0.856 34 R HN 0.390 nan 8.270 nan 0.000 0.437 35 D N -0.379 120.014 120.400 -0.012 0.000 2.363 35 D HA -0.013 4.625 4.640 -0.003 0.000 0.226 35 D C 1.066 177.352 176.300 -0.023 0.000 1.020 35 D CA 0.741 54.732 54.000 -0.015 0.000 0.892 35 D CB 0.251 41.049 40.800 -0.003 0.000 0.900 35 D HN 0.059 nan 8.370 nan 0.000 0.531 36 S N -0.130 115.557 115.700 -0.023 0.000 2.524 36 S HA 0.071 4.539 4.470 -0.003 0.000 0.216 36 S C 0.522 175.072 174.600 -0.083 0.000 0.987 36 S CA -0.281 57.895 58.200 -0.040 0.000 0.909 36 S CB 0.675 63.875 63.200 -0.000 0.000 0.781 36 S HN 0.059 nan 8.310 nan 0.000 0.521 37 L N 2.263 123.444 121.223 -0.070 0.000 2.265 37 L HA 0.562 4.900 4.340 -0.003 0.000 0.288 37 L C 0.146 176.951 176.870 -0.109 0.000 1.058 37 L CA -0.126 54.663 54.840 -0.085 0.000 0.809 37 L CB 0.824 42.849 42.059 -0.058 0.000 1.179 37 L HN -0.016 nan 8.230 nan 0.000 0.429 38 S N 1.421 117.028 115.700 -0.155 0.000 2.603 38 S HA 0.429 4.897 4.470 -0.003 0.000 0.274 38 S C -0.323 174.099 174.600 -0.298 0.000 1.168 38 S CA -0.726 57.366 58.200 -0.181 0.000 0.963 38 S CB 0.929 64.028 63.200 -0.169 0.000 1.078 38 S HN 0.648 nan 8.310 nan 0.000 0.477 39 D N 2.579 122.804 120.400 -0.293 0.000 2.342 39 D HA 0.200 4.838 4.640 -0.003 0.000 0.221 39 D C 0.255 176.348 176.300 -0.345 0.000 1.101 39 D CA -0.287 53.429 54.000 -0.473 0.000 0.837 39 D CB 0.131 40.799 40.800 -0.220 0.000 0.938 39 D HN 0.175 nan 8.370 nan 0.000 0.508 40 K N 1.570 121.845 120.400 -0.210 0.000 2.336 40 K HA 0.211 4.529 4.320 -0.003 0.000 0.262 40 K C -2.244 174.386 176.600 0.051 0.000 0.992 40 K CA -1.988 54.259 56.287 -0.067 0.000 0.927 40 K CB -0.493 31.970 32.500 -0.062 0.000 0.956 40 K HN 0.056 nan 8.250 nan 0.000 0.495 41 P HA -0.053 nan 4.420 nan 0.000 0.266 41 P C -1.001 176.355 177.300 0.092 0.000 1.193 41 P CA 0.274 63.454 63.100 0.132 0.000 0.770 41 P CB 0.435 32.166 31.700 0.052 0.000 0.836 42 A N 3.022 125.892 122.820 0.084 0.000 2.274 42 A HA 0.232 4.550 4.320 -0.003 0.000 0.309 42 A C 1.309 178.882 177.584 -0.018 0.000 1.226 42 A CA -0.445 51.607 52.037 0.026 0.000 0.853 42 A CB 0.212 19.222 19.000 0.016 0.000 1.146 42 A HN 0.595 nan 8.150 nan 0.000 0.518 43 K N 1.852 122.231 120.400 -0.036 0.000 2.167 43 K HA -0.010 4.308 4.320 -0.003 0.000 0.203 43 K C -0.134 176.402 176.600 -0.108 0.000 1.052 43 K CA 0.970 57.231 56.287 -0.043 0.000 0.956 43 K CB 0.006 32.493 32.500 -0.022 0.000 0.735 43 K HN 0.800 nan 8.250 nan 0.000 0.451 44 N N -0.014 118.572 118.700 -0.190 0.000 2.284 44 N HA 0.348 5.086 4.740 -0.003 0.000 0.289 44 N C -1.283 174.053 175.510 -0.289 0.000 1.179 44 N CA -0.536 52.244 53.050 -0.450 0.000 0.774 44 N CB 2.067 39.981 38.487 -0.954 0.000 1.548 44 N HN -0.038 nan 8.380 nan 0.000 0.473 45 I N 1.329 121.738 120.570 -0.269 0.000 2.545 45 I HA 0.481 4.650 4.170 -0.003 0.000 0.292 45 I C -0.707 175.302 176.117 -0.179 0.000 1.040 45 I CA -0.635 60.600 61.300 -0.107 0.000 1.068 45 I CB 2.210 40.263 38.000 0.088 0.000 1.251 45 I HN 0.283 nan 8.210 nan 0.000 0.424 46 I N 6.631 127.134 120.570 -0.111 0.000 2.447 46 I HA 0.384 4.552 4.170 -0.003 0.000 0.287 46 I C -1.011 175.029 176.117 -0.128 0.000 1.023 46 I CA -0.566 60.667 61.300 -0.112 0.000 1.083 46 I CB 2.151 40.158 38.000 0.011 0.000 1.245 46 I HN 0.303 nan 8.210 nan 0.000 0.434 47 L N 7.338 128.437 121.223 -0.207 0.000 2.342 47 L HA 0.494 4.832 4.340 -0.003 0.000 0.276 47 L C -1.384 175.371 176.870 -0.192 0.000 0.997 47 L CA -0.711 54.017 54.840 -0.188 0.000 0.838 47 L CB 1.283 43.236 42.059 -0.177 0.000 1.224 47 L HN 0.446 nan 8.230 nan 0.000 0.416 48 L N 6.053 127.170 121.223 -0.176 0.000 2.264 48 L HA 0.460 4.799 4.340 -0.003 0.000 0.289 48 L C -0.002 176.742 176.870 -0.208 0.000 1.044 48 L CA -0.425 54.314 54.840 -0.168 0.000 0.807 48 L CB 1.616 43.587 42.059 -0.148 0.000 1.192 48 L HN 0.449 nan 8.230 nan 0.000 0.425 49 I N 2.831 123.286 120.570 -0.192 0.000 2.362 49 I HA 0.325 4.493 4.170 -0.003 0.000 0.289 49 I C 0.792 176.822 176.117 -0.144 0.000 0.994 49 I CA -0.352 60.822 61.300 -0.209 0.000 1.158 49 I CB 1.622 39.503 38.000 -0.199 0.000 1.315 49 I HN 0.569 nan 8.210 nan 0.000 0.451 50 G N 5.112 113.819 108.800 -0.155 0.000 2.350 50 G HA2 0.118 4.077 3.960 -0.003 0.000 0.306 50 G HA3 0.118 4.077 3.960 -0.003 0.000 0.306 50 G C -0.156 174.670 174.900 -0.124 0.000 1.094 50 G CA -0.312 44.708 45.100 -0.133 0.000 0.953 50 G HN 0.586 nan 8.290 nan 0.000 0.420 51 D N 2.059 122.407 120.400 -0.088 0.000 2.358 51 D HA 0.344 4.982 4.640 -0.003 0.000 0.258 51 D C 1.385 177.617 176.300 -0.113 0.000 1.223 51 D CA 1.261 55.201 54.000 -0.100 0.000 0.886 51 D CB 0.848 41.645 40.800 -0.004 0.000 1.120 51 D HN 0.753 nan 8.370 nan 0.000 0.482 52 G N 4.130 112.764 108.800 -0.277 0.000 2.157 52 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.248 52 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.248 52 G C 0.635 175.510 174.900 -0.041 0.000 0.979 52 G CA 0.229 45.263 45.100 -0.109 0.000 0.650 52 G HN 0.557 nan 8.290 nan 0.000 0.529 53 M N 2.294 121.838 119.600 -0.094 0.000 3.213 53 M HA 0.460 4.938 4.480 -0.003 0.000 0.275 53 M C 1.101 177.383 176.300 -0.030 0.000 1.424 53 M CA 0.457 55.722 55.300 -0.058 0.000 1.561 53 M CB -0.606 31.940 32.600 -0.090 0.000 1.109 53 M HN 0.282 nan 8.290 nan 0.000 0.552 54 G N 1.324 110.135 108.800 0.018 0.000 2.588 54 G HA2 0.076 4.034 3.960 -0.003 0.000 0.278 54 G HA3 0.076 4.034 3.960 -0.003 0.000 0.278 54 G C 0.329 175.260 174.900 0.051 0.000 1.307 54 G CA -0.426 44.706 45.100 0.054 0.000 1.016 54 G HN 0.665 nan 8.290 nan 0.000 0.503 55 D N -0.611 119.829 120.400 0.066 0.000 2.178 55 D HA -0.146 4.493 4.640 -0.003 0.000 0.201 55 D C 2.435 178.770 176.300 0.059 0.000 0.980 55 D CA 1.422 55.459 54.000 0.061 0.000 0.842 55 D CB 0.142 40.981 40.800 0.065 0.000 0.948 55 D HN 0.283 nan 8.370 nan 0.000 0.472 56 S N 0.491 116.224 115.700 0.055 0.000 2.359 56 S HA -0.185 4.283 4.470 -0.003 0.000 0.224 56 S C 1.766 176.389 174.600 0.039 0.000 1.035 56 S CA 1.284 59.508 58.200 0.040 0.000 1.018 56 S CB 0.085 63.304 63.200 0.032 0.000 0.876 56 S HN 0.105 nan 8.310 nan 0.000 0.448 57 E N 1.076 121.299 120.200 0.038 0.000 2.072 57 E HA 0.042 4.391 4.350 -0.003 0.000 0.190 57 E C 1.937 178.579 176.600 0.071 0.000 0.982 57 E CA 0.901 57.321 56.400 0.034 0.000 0.803 57 E CB -0.302 29.403 29.700 0.009 0.000 0.755 57 E HN 0.557 nan 8.360 nan 0.000 0.453 58 I N 0.673 121.292 120.570 0.081 0.000 2.179 58 I HA -0.285 3.884 4.170 -0.003 0.000 0.242 58 I C 1.958 178.183 176.117 0.180 0.000 1.088 58 I CA 1.482 62.875 61.300 0.155 0.000 1.357 58 I CB -0.556 37.516 38.000 0.119 0.000 1.051 58 I HN 0.134 nan 8.210 nan 0.000 0.409 59 T N 0.844 115.461 114.554 0.105 0.000 2.746 59 T HA -0.143 4.206 4.350 -0.003 0.000 0.267 59 T C 2.071 176.815 174.700 0.074 0.000 1.039 59 T CA 1.407 63.550 62.100 0.072 0.000 1.142 59 T CB -0.353 68.545 68.868 0.050 0.000 0.866 59 T HN 0.476 nan 8.240 nan 0.000 0.444 60 A N 1.534 124.405 122.820 0.086 0.000 1.873 60 A HA 0.230 4.548 4.320 -0.003 0.000 0.215 60 A C 2.677 180.359 177.584 0.163 0.000 1.186 60 A CA 1.716 53.812 52.037 0.099 0.000 0.616 60 A CB -1.144 17.896 19.000 0.067 0.000 0.823 60 A HN 0.505 nan 8.150 nan 0.000 0.442 61 A N -0.462 122.477 122.820 0.197 0.000 1.902 61 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 61 A C 2.263 180.006 177.584 0.264 0.000 1.181 61 A CA 1.687 53.910 52.037 0.310 0.000 0.623 61 A CB -0.491 18.737 19.000 0.380 0.000 0.818 61 A HN 0.542 nan 8.150 nan 0.000 0.443 62 R N -0.294 120.222 120.500 0.028 0.000 2.070 62 R HA -0.165 4.173 4.340 -0.003 0.000 0.233 62 R C 1.908 178.115 176.300 -0.154 0.000 1.137 62 R CA 1.749 57.605 56.100 -0.408 0.000 0.945 62 R CB -0.371 29.710 30.300 -0.366 0.000 0.845 62 R HN 0.517 nan 8.270 nan 0.000 0.430 63 N N -0.038 118.647 118.700 -0.024 0.000 2.094 63 N HA -0.244 4.494 4.740 -0.003 0.000 0.191 63 N C 1.486 177.011 175.510 0.025 0.000 1.023 63 N CA 1.552 54.604 53.050 0.004 0.000 0.857 63 N CB -0.627 37.887 38.487 0.045 0.000 1.013 63 N HN 0.342 nan 8.380 nan 0.000 0.426 64 Y N 0.706 121.024 120.300 0.030 0.000 2.130 64 Y HA 0.020 4.568 4.550 -0.003 0.000 0.287 64 Y C 2.225 178.177 175.900 0.086 0.000 1.124 64 Y CA 1.901 60.046 58.100 0.075 0.000 1.118 64 Y CB -0.361 38.190 38.460 0.150 0.000 0.994 64 Y HN 0.069 nan 8.280 nan 0.000 0.497 65 A N -0.927 122.038 122.820 0.241 0.000 2.081 65 A HA 0.064 4.382 4.320 -0.003 0.000 0.214 65 A C 1.652 179.255 177.584 0.031 0.000 1.158 65 A CA 1.283 53.458 52.037 0.231 0.000 0.724 65 A CB -0.060 19.216 19.000 0.460 0.000 0.826 65 A HN 0.481 nan 8.150 nan 0.000 0.463 66 E N -1.457 118.689 120.200 -0.089 0.000 2.571 66 E HA 0.311 4.659 4.350 -0.003 0.000 0.222 66 E C 0.609 177.143 176.600 -0.110 0.000 0.904 66 E CA 0.692 57.016 56.400 -0.126 0.000 1.157 66 E CB 0.753 30.290 29.700 -0.272 0.000 1.158 66 E HN 0.702 nan 8.360 nan 0.000 0.540 67 G N 1.197 109.931 108.800 -0.110 0.000 2.719 67 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.686 67 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.686 67 G C 0.790 175.644 174.900 -0.077 0.000 1.201 67 G CA -0.100 44.949 45.100 -0.084 0.000 0.768 67 G HN 0.197 nan 8.290 nan 0.000 0.629 68 A N 0.496 123.285 122.820 -0.051 0.000 1.948 68 A HA 0.259 4.577 4.320 -0.003 0.000 0.220 68 A C 2.546 180.110 177.584 -0.033 0.000 1.177 68 A CA 2.596 54.611 52.037 -0.037 0.000 0.636 68 A CB -0.429 18.558 19.000 -0.022 0.000 0.815 68 A HN 2.393 nan 8.150 nan 0.000 0.449 69 G N -0.959 107.823 108.800 -0.031 0.000 3.371 69 G HA2 0.436 4.394 3.960 -0.003 0.000 0.248 69 G HA3 0.436 4.394 3.960 -0.003 0.000 0.248 69 G C 0.648 175.540 174.900 -0.013 0.000 1.161 69 G CA 0.541 45.629 45.100 -0.021 0.000 0.796 69 G HN 0.710 nan 8.290 nan 0.000 0.539 70 G N -0.366 108.418 108.800 -0.028 0.000 2.535 70 G HA2 0.502 4.460 3.960 -0.003 0.000 0.282 70 G HA3 0.502 4.460 3.960 -0.003 0.000 0.282 70 G C -1.149 173.791 174.900 0.067 0.000 1.350 70 G CA -0.728 44.365 45.100 -0.012 0.000 1.039 70 G HN 0.310 nan 8.290 nan 0.000 0.509 71 F N -1.206 118.651 119.950 -0.155 0.000 2.623 71 F HA 0.543 5.068 4.527 -0.003 0.000 0.323 71 F C -1.948 173.816 175.800 -0.060 0.000 1.158 71 F CA -1.832 56.109 58.000 -0.099 0.000 1.030 71 F CB 1.266 40.245 39.000 -0.035 0.000 1.280 71 F HN 0.263 nan 8.300 nan 0.000 0.474 72 F N 5.993 125.644 119.950 -0.498 0.000 2.421 72 F HA 0.376 4.902 4.527 -0.003 0.000 0.358 72 F C 1.280 176.491 175.800 -0.981 0.000 1.115 72 F CA -0.506 57.186 58.000 -0.514 0.000 1.160 72 F CB 1.429 40.248 39.000 -0.302 0.000 1.123 72 F HN 0.503 nan 8.300 nan 0.000 0.508 73 K N 1.953 122.066 120.400 -0.478 0.000 2.211 73 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 73 K C 2.013 178.440 176.600 -0.287 0.000 1.047 73 K CA 1.226 57.260 56.287 -0.421 0.000 0.935 73 K CB -0.323 32.109 32.500 -0.112 0.000 0.728 73 K HN 0.809 nan 8.250 nan 0.000 0.452 74 G N 0.152 108.815 108.800 -0.228 0.000 2.664 74 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.216 74 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.216 74 G C 1.475 176.261 174.900 -0.190 0.000 1.243 74 G CA 0.102 45.087 45.100 -0.192 0.000 0.859 74 G HN 0.108 nan 8.290 nan 0.000 0.574 75 I N 1.401 121.839 120.570 -0.219 0.000 2.145 75 I HA -0.185 3.983 4.170 -0.003 0.000 0.244 75 I C 1.707 177.784 176.117 -0.068 0.000 1.075 75 I CA 1.466 62.666 61.300 -0.166 0.000 1.332 75 I CB -0.079 37.767 38.000 -0.257 0.000 1.033 75 I HN 0.107 nan 8.210 nan 0.000 0.410 76 D N 0.376 120.734 120.400 -0.071 0.000 2.349 76 D HA 0.096 4.734 4.640 -0.003 0.000 0.215 76 D C 1.788 178.170 176.300 0.136 0.000 1.016 76 D CA 0.584 54.608 54.000 0.040 0.000 0.870 76 D CB 0.297 41.140 40.800 0.072 0.000 0.917 76 D HN 0.295 nan 8.370 nan 0.000 0.524 77 A N 0.119 122.943 122.820 0.007 0.000 2.251 77 A HA 0.128 4.446 4.320 -0.003 0.000 0.209 77 A C 0.868 178.501 177.584 0.083 0.000 1.187 77 A CA -0.097 52.026 52.037 0.144 0.000 0.823 77 A CB -0.204 18.821 19.000 0.042 0.000 0.846 77 A HN 0.104 nan 8.150 nan 0.000 0.486 78 L N 1.189 122.444 121.223 0.054 0.000 2.361 78 L HA 0.199 4.537 4.340 -0.003 0.000 0.278 78 L C -1.024 175.909 176.870 0.104 0.000 1.113 78 L CA -1.156 53.729 54.840 0.076 0.000 0.849 78 L CB 0.890 42.981 42.059 0.053 0.000 1.155 78 L HN 0.141 nan 8.230 nan 0.000 0.452 79 P HA -0.051 nan 4.420 nan 0.000 0.224 79 P C 0.157 177.502 177.300 0.076 0.000 1.157 79 P CA 0.831 63.996 63.100 0.109 0.000 0.799 79 P CB 0.548 32.326 31.700 0.130 0.000 0.809 80 L N 1.041 122.305 121.223 0.068 0.000 2.272 80 L HA 0.365 4.703 4.340 -0.003 0.000 0.289 80 L C 0.376 177.263 176.870 0.027 0.000 1.032 80 L CA -0.416 54.447 54.840 0.038 0.000 0.810 80 L CB 1.556 43.629 42.059 0.023 0.000 1.205 80 L HN -0.068 nan 8.230 nan 0.000 0.422 81 T N -0.253 114.315 114.554 0.024 0.000 2.876 81 T HA 0.876 5.225 4.350 -0.003 0.000 0.289 81 T C -0.074 174.634 174.700 0.015 0.000 1.014 81 T CA -0.628 61.481 62.100 0.014 0.000 0.986 81 T CB 2.429 71.313 68.868 0.026 0.000 1.021 81 T HN 0.670 nan 8.240 nan 0.000 0.458 82 G N 0.813 109.616 108.800 0.004 0.000 2.911 82 G HA2 0.644 4.602 3.960 -0.003 0.000 0.299 82 G HA3 0.644 4.602 3.960 -0.003 0.000 0.299 82 G C -2.013 172.908 174.900 0.035 0.000 1.283 82 G CA -0.989 44.127 45.100 0.027 0.000 0.805 82 G HN 0.717 nan 8.290 nan 0.000 0.548 83 Q N -0.617 119.233 119.800 0.082 0.000 2.331 83 Q HA 0.572 4.910 4.340 -0.003 0.000 0.272 83 Q C -1.465 174.689 176.000 0.257 0.000 1.062 83 Q CA -0.773 55.114 55.803 0.140 0.000 0.806 83 Q CB 2.560 31.378 28.738 0.132 0.000 1.312 83 Q HN 0.737 nan 8.270 nan 0.000 0.431 84 Y N -1.422 118.944 120.300 0.111 0.000 2.570 84 Y HA 0.875 5.423 4.550 -0.003 0.000 0.345 84 Y C -0.610 175.383 175.900 0.155 0.000 1.014 84 Y CA -1.820 56.356 58.100 0.127 0.000 1.063 84 Y CB 0.629 39.164 38.460 0.125 0.000 1.272 84 Y HN 0.574 nan 8.280 nan 0.000 0.477 85 T N -0.332 114.245 114.554 0.040 0.000 2.907 85 T HA 0.505 4.854 4.350 -0.003 0.000 0.284 85 T C -0.674 173.859 174.700 -0.278 0.000 1.004 85 T CA -0.271 61.775 62.100 -0.091 0.000 1.063 85 T CB 0.817 69.748 68.868 0.105 0.000 0.992 85 T HN 0.978 nan 8.240 nan 0.000 0.483 86 H N -0.913 118.102 119.070 -0.092 0.000 2.750 86 H HA 0.315 4.869 4.556 -0.003 0.000 0.239 86 H C -0.429 174.856 175.328 -0.071 0.000 1.210 86 H CA -1.191 54.750 56.048 -0.179 0.000 0.936 86 H CB -1.249 28.455 29.762 -0.096 0.000 2.074 86 H HN 0.711 nan 8.280 nan 0.000 0.622 87 Y N 0.616 120.868 120.300 -0.080 0.000 2.578 87 Y HA 0.547 5.096 4.550 -0.003 0.000 0.339 87 Y C 0.403 176.294 175.900 -0.016 0.000 1.231 87 Y CA -0.765 57.323 58.100 -0.020 0.000 1.461 87 Y CB 0.416 38.852 38.460 -0.041 0.000 1.323 87 Y HN 0.330 nan 8.280 nan 0.000 0.590 88 A N 4.195 127.057 122.820 0.071 0.000 2.517 88 A HA 0.829 5.147 4.320 -0.003 0.000 0.280 88 A C -0.841 176.768 177.584 0.042 0.000 1.353 88 A CA -1.090 50.941 52.037 -0.010 0.000 0.907 88 A CB 0.529 19.538 19.000 0.016 0.000 1.495 88 A HN 0.833 nan 8.150 nan 0.000 0.506 89 L N 0.210 121.444 121.223 0.018 0.000 2.341 89 L HA 0.393 4.731 4.340 -0.003 0.000 0.267 89 L C -0.104 176.781 176.870 0.026 0.000 1.009 89 L CA -0.842 54.011 54.840 0.022 0.000 0.819 89 L CB 1.709 43.780 42.059 0.019 0.000 1.323 89 L HN 0.775 nan 8.230 nan 0.000 0.425 90 N N 1.991 120.685 118.700 -0.011 0.000 2.414 90 N HA 0.062 4.800 4.740 -0.003 0.000 0.256 90 N C 0.514 176.005 175.510 -0.031 0.000 1.029 90 N CA -0.037 53.002 53.050 -0.018 0.000 0.948 90 N CB 1.506 39.969 38.487 -0.041 0.000 1.102 90 N HN 0.656 nan 8.380 nan 0.000 0.496 91 K N 3.320 123.684 120.400 -0.060 0.000 2.044 91 K HA -0.225 4.093 4.320 -0.003 0.000 0.210 91 K C 1.360 177.870 176.600 -0.149 0.000 1.049 91 K CA 1.604 57.781 56.287 -0.183 0.000 0.927 91 K CB 0.154 32.350 32.500 -0.507 0.000 0.713 91 K HN 0.334 nan 8.250 nan 0.000 0.443 92 K N 0.024 120.354 120.400 -0.116 0.000 2.062 92 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 92 K C 1.894 178.468 176.600 -0.044 0.000 1.051 92 K CA 2.091 58.331 56.287 -0.078 0.000 0.941 92 K CB -0.258 32.203 32.500 -0.065 0.000 0.719 92 K HN 0.394 nan 8.250 nan 0.000 0.440 93 T N -4.314 110.218 114.554 -0.037 0.000 3.051 93 T HA 0.205 4.553 4.350 -0.003 0.000 0.255 93 T C 1.471 176.164 174.700 -0.012 0.000 1.085 93 T CA 0.545 62.633 62.100 -0.020 0.000 1.109 93 T CB 0.046 68.903 68.868 -0.020 0.000 0.921 93 T HN 0.305 nan 8.240 nan 0.000 0.488 94 G N 1.570 110.357 108.800 -0.021 0.000 2.162 94 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.260 94 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.260 94 G C 0.016 174.910 174.900 -0.011 0.000 0.976 94 G CA 0.393 45.486 45.100 -0.012 0.000 0.655 94 G HN 0.679 nan 8.290 nan 0.000 0.533 95 K N 1.136 121.519 120.400 -0.028 0.000 2.154 95 K HA 0.461 4.779 4.320 -0.003 0.000 0.264 95 K C -2.191 174.347 176.600 -0.103 0.000 1.008 95 K CA -1.849 54.406 56.287 -0.054 0.000 0.937 95 K CB 0.820 33.286 32.500 -0.056 0.000 1.002 95 K HN 0.003 nan 8.250 nan 0.000 0.469 96 P HA -0.081 nan 4.420 nan 0.000 0.266 96 P C -0.980 175.996 177.300 -0.540 0.000 1.195 96 P CA 0.231 63.147 63.100 -0.306 0.000 0.768 96 P CB 0.422 31.810 31.700 -0.521 0.000 0.838 97 D N 1.872 122.070 120.400 -0.336 0.000 2.461 97 D HA 0.143 4.781 4.640 -0.003 0.000 0.240 97 D C 0.393 176.601 176.300 -0.153 0.000 1.094 97 D CA -0.579 53.275 54.000 -0.243 0.000 0.868 97 D CB 0.289 41.053 40.800 -0.061 0.000 1.062 97 D HN 0.188 nan 8.370 nan 0.000 0.530 98 Y N 1.549 121.897 120.300 0.080 0.000 2.333 98 Y HA -0.025 4.523 4.550 -0.003 0.000 0.290 98 Y C 1.084 177.052 175.900 0.114 0.000 1.144 98 Y CA 0.537 58.687 58.100 0.083 0.000 1.228 98 Y CB 0.136 38.614 38.460 0.030 0.000 0.985 98 Y HN 0.159 nan 8.280 nan 0.000 0.542 99 V N 0.352 120.396 119.914 0.217 0.000 2.378 99 V HA 0.229 4.348 4.120 -0.003 0.000 0.288 99 V C 0.215 176.391 176.094 0.136 0.000 1.016 99 V CA -0.995 61.419 62.300 0.189 0.000 0.840 99 V CB 1.434 33.334 31.823 0.128 0.000 0.994 99 V HN 0.035 nan 8.190 nan 0.000 0.431 100 T N 3.454 118.123 114.554 0.193 0.000 2.899 100 T HA 0.309 4.657 4.350 -0.003 0.000 0.284 100 T C -0.150 174.627 174.700 0.129 0.000 1.004 100 T CA -0.512 61.674 62.100 0.143 0.000 1.043 100 T CB 0.979 69.961 68.868 0.190 0.000 1.013 100 T HN 0.941 nan 8.240 nan 0.000 0.518 101 D N 1.034 121.492 120.400 0.096 0.000 2.539 101 D HA 0.278 4.916 4.640 -0.003 0.000 0.276 101 D C 0.786 177.196 176.300 0.183 0.000 1.206 101 D CA -0.558 53.545 54.000 0.172 0.000 1.081 101 D CB 0.520 41.361 40.800 0.069 0.000 1.142 101 D HN 0.411 nan 8.370 nan 0.000 0.595 102 S N -1.043 114.790 115.700 0.222 0.000 2.527 102 S HA 0.150 4.618 4.470 -0.003 0.000 0.222 102 S C 1.598 176.221 174.600 0.038 0.000 0.985 102 S CA 0.424 58.742 58.200 0.195 0.000 0.921 102 S CB -0.052 63.282 63.200 0.223 0.000 0.772 102 S HN 0.609 nan 8.310 nan 0.000 0.529 103 A N 1.681 124.496 122.820 -0.008 0.000 1.878 103 A HA 0.419 4.737 4.320 -0.003 0.000 0.213 103 A C 2.290 179.761 177.584 -0.190 0.000 1.192 103 A CA 1.091 53.061 52.037 -0.111 0.000 0.619 103 A CB -0.972 17.968 19.000 -0.100 0.000 0.837 103 A HN 0.470 nan 8.150 nan 0.000 0.446 104 A N 0.448 123.178 122.820 -0.150 0.000 1.969 104 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 104 A C 2.441 179.913 177.584 -0.186 0.000 1.169 104 A CA 2.133 54.058 52.037 -0.186 0.000 0.635 104 A CB -0.771 18.153 19.000 -0.126 0.000 0.810 104 A HN 0.805 nan 8.150 nan 0.000 0.445 105 S N 0.191 115.818 115.700 -0.121 0.000 2.371 105 S HA 0.120 4.588 4.470 -0.003 0.000 0.224 105 S C 2.137 176.491 174.600 -0.410 0.000 1.029 105 S CA 1.034 59.177 58.200 -0.096 0.000 0.978 105 S CB -0.670 62.591 63.200 0.102 0.000 0.833 105 S HN 0.788 nan 8.310 nan 0.000 0.466 106 A N 2.004 124.404 122.820 -0.701 0.000 1.902 106 A HA -0.028 4.290 4.320 -0.003 0.000 0.217 106 A C 2.401 179.314 177.584 -1.119 0.000 1.181 106 A CA 2.039 53.160 52.037 -1.527 0.000 0.623 106 A CB -1.686 16.811 19.000 -0.839 0.000 0.818 106 A HN 0.530 nan 8.150 nan 0.000 0.443 107 T N 0.404 114.594 114.554 -0.606 0.000 2.759 107 T HA -0.064 4.284 4.350 -0.003 0.000 0.269 107 T C 2.181 176.631 174.700 -0.416 0.000 1.042 107 T CA 1.579 63.409 62.100 -0.450 0.000 1.140 107 T CB -0.442 68.224 68.868 -0.336 0.000 0.864 107 T HN 0.608 nan 8.240 nan 0.000 0.455 108 A N 1.352 123.960 122.820 -0.354 0.000 1.902 108 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 108 A C 2.138 179.690 177.584 -0.055 0.000 1.181 108 A CA 1.825 53.736 52.037 -0.210 0.000 0.623 108 A CB -1.011 17.905 19.000 -0.139 0.000 0.818 108 A HN 0.877 nan 8.150 nan 0.000 0.443 109 W N 0.817 122.131 121.300 0.022 0.000 2.658 109 W HA 0.066 4.724 4.660 -0.003 0.000 0.263 109 W C 1.820 178.431 176.519 0.155 0.000 1.274 109 W CA 1.107 58.531 57.345 0.131 0.000 1.343 109 W CB -0.939 28.625 29.460 0.173 0.000 1.106 109 W HN 0.300 nan 8.180 nan 0.000 0.615 110 S N -0.156 115.435 115.700 -0.182 0.000 2.470 110 S HA -0.045 4.423 4.470 -0.003 0.000 0.225 110 S C 1.582 176.085 174.600 -0.162 0.000 1.006 110 S CA 1.188 59.379 58.200 -0.016 0.000 0.934 110 S CB -0.950 62.141 63.200 -0.182 0.000 0.778 110 S HN 0.400 nan 8.310 nan 0.000 0.517 111 T N -3.732 110.510 114.554 -0.521 0.000 2.975 111 T HA 0.518 4.866 4.350 -0.003 0.000 0.261 111 T C 1.494 175.250 174.700 -1.573 0.000 0.984 111 T CA 0.665 62.191 62.100 -0.956 0.000 0.911 111 T CB 0.077 68.681 68.868 -0.441 0.000 1.127 111 T HN 1.126 nan 8.240 nan 0.000 0.514 112 G N 0.777 108.968 108.800 -1.014 0.000 2.153 112 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.252 112 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.252 112 G C 0.044 174.825 174.900 -0.197 0.000 0.994 112 G CA 0.267 45.103 45.100 -0.441 0.000 0.698 112 G HN 1.168 nan 8.290 nan 0.000 0.521 113 V N -0.095 119.624 119.914 -0.325 0.000 2.823 113 V HA 0.722 4.840 4.120 -0.003 0.000 0.312 113 V C -0.061 175.895 176.094 -0.229 0.000 1.072 113 V CA -1.317 60.821 62.300 -0.271 0.000 0.937 113 V CB 1.737 33.276 31.823 -0.473 0.000 1.013 113 V HN 0.180 nan 8.190 nan 0.000 0.430 114 K N 2.683 122.977 120.400 -0.177 0.000 2.202 114 K HA 0.487 4.805 4.320 -0.003 0.000 0.264 114 K C -0.109 176.397 176.600 -0.156 0.000 1.010 114 K CA 0.003 56.183 56.287 -0.178 0.000 0.940 114 K CB 1.507 33.909 32.500 -0.162 0.000 0.983 114 K HN 0.883 nan 8.250 nan 0.000 0.475 115 T N 0.044 114.503 114.554 -0.159 0.000 2.618 115 T HA 0.489 4.838 4.350 -0.003 0.000 0.293 115 T C -1.509 173.134 174.700 -0.094 0.000 1.093 115 T CA -0.683 61.328 62.100 -0.147 0.000 1.061 115 T CB 0.392 69.102 68.868 -0.263 0.000 1.498 115 T HN 0.434 nan 8.240 nan 0.000 0.494 116 Y N 0.523 120.774 120.300 -0.082 0.000 2.453 116 Y HA 0.697 5.245 4.550 -0.003 0.000 0.326 116 Y C 0.255 176.125 175.900 -0.050 0.000 1.186 116 Y CA -1.424 56.637 58.100 -0.064 0.000 1.200 116 Y CB 0.196 38.619 38.460 -0.062 0.000 1.247 116 Y HN 0.323 nan 8.280 nan 0.000 0.482 117 N N 1.460 120.213 118.700 0.087 0.000 2.434 117 N HA 0.297 5.036 4.740 -0.003 0.000 0.268 117 N C 0.925 176.462 175.510 0.045 0.000 1.256 117 N CA 1.339 54.404 53.050 0.025 0.000 0.914 117 N CB 0.825 39.342 38.487 0.049 0.000 1.088 117 N HN 1.107 nan 8.380 nan 0.000 0.478 118 G N 0.385 109.141 108.800 -0.072 0.000 2.352 118 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.204 118 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.204 118 G C 0.193 174.988 174.900 -0.176 0.000 1.004 118 G CA -0.010 45.066 45.100 -0.041 0.000 0.648 118 G HN 0.860 nan 8.290 nan 0.000 0.491 119 A N 0.532 123.038 122.820 -0.523 0.000 2.445 119 A HA 0.709 5.027 4.320 -0.003 0.000 0.242 119 A C 0.019 177.403 177.584 -0.333 0.000 1.075 119 A CA 0.454 52.136 52.037 -0.591 0.000 0.777 119 A CB 0.359 18.673 19.000 -1.143 0.000 1.013 119 A HN 0.938 nan 8.150 nan 0.000 0.493 120 L N 1.704 122.789 121.223 -0.230 0.000 2.376 120 L HA 0.552 4.890 4.340 -0.003 0.000 0.275 120 L C 1.113 177.857 176.870 -0.210 0.000 0.987 120 L CA 0.232 54.940 54.840 -0.220 0.000 0.828 120 L CB 1.801 43.751 42.059 -0.183 0.000 1.249 120 L HN 1.231 nan 8.230 nan 0.000 0.409 121 G N 2.730 111.393 108.800 -0.228 0.000 2.166 121 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.260 121 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.260 121 G C -0.087 174.874 174.900 0.101 0.000 0.986 121 G CA 0.450 45.462 45.100 -0.147 0.000 0.683 121 G HN 0.688 nan 8.290 nan 0.000 0.527 122 V N -2.609 117.312 119.914 0.011 0.000 3.040 122 V HA 0.878 4.997 4.120 -0.003 0.000 0.312 122 V C 0.068 176.184 176.094 0.036 0.000 1.115 122 V CA -0.557 61.791 62.300 0.081 0.000 0.998 122 V CB 2.123 33.989 31.823 0.071 0.000 1.042 122 V HN 0.361 nan 8.190 nan 0.000 0.433 123 D N 2.035 122.517 120.400 0.137 0.000 2.511 123 D HA 0.295 4.933 4.640 -0.003 0.000 0.276 123 D C 1.369 177.714 176.300 0.074 0.000 1.220 123 D CA -0.219 53.819 54.000 0.064 0.000 1.077 123 D CB 0.561 41.443 40.800 0.137 0.000 1.126 123 D HN 0.771 nan 8.370 nan 0.000 0.583 124 I N -2.833 117.707 120.570 -0.051 0.000 2.567 124 I HA -0.152 4.016 4.170 -0.003 0.000 0.257 124 I C 0.956 176.971 176.117 -0.170 0.000 1.184 124 I CA 0.958 62.235 61.300 -0.039 0.000 1.451 124 I CB -0.631 37.241 38.000 -0.213 0.000 1.089 124 I HN 0.228 nan 8.210 nan 0.000 0.441 125 H N 1.979 121.120 119.070 0.117 0.000 2.536 125 H HA 0.197 4.751 4.556 -0.003 0.000 0.276 125 H C 0.256 175.629 175.328 0.075 0.000 1.019 125 H CA 0.354 56.444 56.048 0.070 0.000 1.159 125 H CB -0.310 29.485 29.762 0.054 0.000 1.373 125 H HN 0.551 nan 8.280 nan 0.000 0.584 126 E N 0.473 120.780 120.200 0.178 0.000 3.065 126 E HA -0.169 4.179 4.350 -0.003 0.000 0.277 126 E C -0.335 176.327 176.600 0.104 0.000 1.008 126 E CA 0.438 56.931 56.400 0.155 0.000 0.864 126 E CB -0.495 29.279 29.700 0.123 0.000 1.439 126 E HN 0.350 nan 8.360 nan 0.000 0.445 127 K N 1.669 122.131 120.400 0.104 0.000 2.174 127 K HA 0.246 4.564 4.320 -0.003 0.000 0.275 127 K C 0.064 176.637 176.600 -0.046 0.000 1.015 127 K CA -0.385 55.904 56.287 0.003 0.000 0.933 127 K CB 0.730 33.207 32.500 -0.038 0.000 1.025 127 K HN -0.041 nan 8.250 nan 0.000 0.463 128 D N 1.155 121.473 120.400 -0.136 0.000 2.358 128 D HA 0.220 4.858 4.640 -0.003 0.000 0.244 128 D C 0.008 176.079 176.300 -0.382 0.000 1.163 128 D CA 0.232 54.149 54.000 -0.139 0.000 0.945 128 D CB 0.586 41.203 40.800 -0.305 0.000 1.152 128 D HN 0.283 nan 8.370 nan 0.000 0.451 129 H N -0.153 118.895 119.070 -0.036 0.000 2.771 129 H HA 0.277 4.831 4.556 -0.003 0.000 0.361 129 H C -2.331 172.980 175.328 -0.028 0.000 1.108 129 H CA -1.386 54.626 56.048 -0.061 0.000 1.201 129 H CB 2.268 31.973 29.762 -0.094 0.000 1.681 129 H HN 0.181 nan 8.280 nan 0.000 0.534 130 P HA -0.034 nan 4.420 nan 0.000 0.267 130 P C 0.171 177.524 177.300 0.089 0.000 1.200 130 P CA -0.051 63.090 63.100 0.068 0.000 0.772 130 P CB 0.858 32.584 31.700 0.043 0.000 0.855 131 T N -0.665 113.957 114.554 0.114 0.000 2.927 131 T HA 0.226 4.574 4.350 -0.003 0.000 0.281 131 T C 1.267 176.020 174.700 0.087 0.000 0.998 131 T CA -0.746 61.391 62.100 0.062 0.000 1.019 131 T CB 0.741 69.618 68.868 0.015 0.000 1.061 131 T HN 0.180 nan 8.240 nan 0.000 0.518 132 I N 1.153 121.790 120.570 0.110 0.000 2.248 132 I HA -0.067 4.102 4.170 -0.003 0.000 0.248 132 I C 2.053 177.968 176.117 -0.336 0.000 1.107 132 I CA 1.279 62.510 61.300 -0.115 0.000 1.373 132 I CB -0.507 37.359 38.000 -0.224 0.000 1.055 132 I HN 0.790 nan 8.210 nan 0.000 0.418 133 L N -0.069 121.009 121.223 -0.241 0.000 2.109 133 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 133 L C 2.328 179.188 176.870 -0.018 0.000 1.086 133 L CA 1.505 56.280 54.840 -0.108 0.000 0.760 133 L CB -0.435 41.673 42.059 0.082 0.000 0.910 133 L HN 0.258 nan 8.230 nan 0.000 0.437 134 E N -0.571 119.636 120.200 0.011 0.000 2.106 134 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 134 E C 2.186 178.795 176.600 0.016 0.000 0.984 134 E CA 1.499 57.921 56.400 0.036 0.000 0.806 134 E CB -0.131 29.609 29.700 0.066 0.000 0.750 134 E HN 0.553 nan 8.360 nan 0.000 0.458 135 M N 0.402 119.999 119.600 -0.005 0.000 2.156 135 M HA -0.087 4.391 4.480 -0.003 0.000 0.264 135 M C 2.537 178.818 176.300 -0.031 0.000 1.067 135 M CA 1.252 56.543 55.300 -0.015 0.000 1.131 135 M CB -0.191 32.395 32.600 -0.024 0.000 1.368 135 M HN 0.129 nan 8.290 nan 0.000 0.416 136 A N 0.483 123.267 122.820 -0.060 0.000 1.908 136 A HA -0.222 4.097 4.320 -0.003 0.000 0.218 136 A C 2.157 179.757 177.584 0.028 0.000 1.181 136 A CA 2.010 54.035 52.037 -0.019 0.000 0.627 136 A CB -0.674 18.324 19.000 -0.004 0.000 0.818 136 A HN 0.432 nan 8.150 nan 0.000 0.445 137 K N -0.550 119.872 120.400 0.036 0.000 2.097 137 K HA -0.041 4.277 4.320 -0.003 0.000 0.205 137 K C 2.154 178.772 176.600 0.031 0.000 1.050 137 K CA 1.023 57.337 56.287 0.045 0.000 0.938 137 K CB -0.287 32.244 32.500 0.051 0.000 0.718 137 K HN 0.394 nan 8.250 nan 0.000 0.442 138 A N 0.867 123.699 122.820 0.021 0.000 1.972 138 A HA -0.084 4.234 4.320 -0.003 0.000 0.219 138 A C 2.099 179.691 177.584 0.014 0.000 1.169 138 A CA 1.777 53.824 52.037 0.017 0.000 0.635 138 A CB -0.511 18.497 19.000 0.012 0.000 0.810 138 A HN 0.416 nan 8.150 nan 0.000 0.446 139 A N -1.951 120.876 122.820 0.012 0.000 2.238 139 A HA 0.416 4.734 4.320 -0.003 0.000 0.208 139 A C 1.752 179.349 177.584 0.023 0.000 1.177 139 A CA 1.165 53.209 52.037 0.012 0.000 0.804 139 A CB -0.915 18.087 19.000 0.004 0.000 0.823 139 A HN 1.867 nan 8.150 nan 0.000 0.482 140 G N -1.864 106.954 108.800 0.030 0.000 2.176 140 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.253 140 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.253 140 G C -0.032 174.900 174.900 0.054 0.000 0.979 140 G CA 0.214 45.336 45.100 0.036 0.000 0.641 140 G HN 0.343 nan 8.290 nan 0.000 0.530 141 L N 1.264 122.527 121.223 0.067 0.000 2.452 141 L HA 0.705 5.043 4.340 -0.003 0.000 0.267 141 L C 1.255 178.201 176.870 0.127 0.000 1.188 141 L CA 0.605 55.508 54.840 0.105 0.000 0.821 141 L CB 0.736 42.865 42.059 0.116 0.000 1.102 141 L HN 0.543 nan 8.230 nan 0.000 0.470 142 A N 1.150 124.068 122.820 0.164 0.000 2.332 142 A HA 0.640 4.958 4.320 -0.003 0.000 0.258 142 A C -0.012 177.694 177.584 0.204 0.000 1.087 142 A CA 0.093 52.214 52.037 0.140 0.000 0.802 142 A CB 0.093 19.149 19.000 0.094 0.000 1.042 142 A HN 0.771 nan 8.150 nan 0.000 0.489 143 T N -1.572 113.076 114.554 0.158 0.000 2.909 143 T HA 0.741 5.089 4.350 -0.003 0.000 0.299 143 T C -0.288 174.494 174.700 0.137 0.000 1.073 143 T CA -0.033 62.204 62.100 0.228 0.000 0.999 143 T CB 1.788 70.796 68.868 0.233 0.000 1.098 143 T HN 1.585 nan 8.240 nan 0.000 0.477 144 G N 0.742 109.619 108.800 0.129 0.000 2.620 144 G HA2 0.590 4.548 3.960 -0.003 0.000 0.301 144 G HA3 0.590 4.548 3.960 -0.003 0.000 0.301 144 G C -1.702 173.231 174.900 0.055 0.000 1.347 144 G CA -0.826 44.296 45.100 0.037 0.000 0.971 144 G HN 0.774 nan 8.290 nan 0.000 0.488 145 N N 0.501 119.230 118.700 0.050 0.000 2.549 145 N HA 0.509 5.248 4.740 -0.003 0.000 0.281 145 N C -1.345 174.186 175.510 0.034 0.000 1.084 145 N CA -0.277 52.812 53.050 0.066 0.000 0.862 145 N CB 1.983 40.529 38.487 0.099 0.000 1.333 145 N HN 0.274 nan 8.380 nan 0.000 0.523 146 V N 1.488 121.411 119.914 0.016 0.000 2.588 146 V HA 0.746 4.864 4.120 -0.003 0.000 0.304 146 V C -0.219 175.884 176.094 0.016 0.000 1.042 146 V CA -0.585 61.721 62.300 0.011 0.000 0.877 146 V CB 1.508 33.318 31.823 -0.022 0.000 0.996 146 V HN 0.659 nan 8.190 nan 0.000 0.425 147 S N 1.871 117.588 115.700 0.029 0.000 2.607 147 S HA 0.530 4.998 4.470 -0.003 0.000 0.273 147 S C 0.635 175.252 174.600 0.029 0.000 1.148 147 S CA 0.246 58.462 58.200 0.026 0.000 0.833 147 S CB 2.273 65.497 63.200 0.039 0.000 1.130 147 S HN 0.918 nan 8.310 nan 0.000 0.470 148 T N 0.226 114.790 114.554 0.017 0.000 3.086 148 T HA 0.550 4.898 4.350 -0.003 0.000 0.250 148 T C 0.705 175.428 174.700 0.038 0.000 1.074 148 T CA 0.319 62.430 62.100 0.018 0.000 0.988 148 T CB 0.021 68.881 68.868 -0.013 0.000 0.988 148 T HN 0.750 nan 8.240 nan 0.000 0.530 149 A N 2.284 125.131 122.820 0.045 0.000 2.242 149 A HA 0.557 4.875 4.320 -0.003 0.000 0.304 149 A C 0.408 178.028 177.584 0.059 0.000 1.100 149 A CA -0.946 51.126 52.037 0.058 0.000 0.860 149 A CB 0.424 19.463 19.000 0.064 0.000 1.168 149 A HN 0.569 nan 8.150 nan 0.000 0.503 150 E N 0.227 120.471 120.200 0.074 0.000 2.384 150 E HA 0.114 4.462 4.350 -0.003 0.000 0.266 150 E C -0.228 176.380 176.600 0.014 0.000 1.012 150 E CA -0.346 56.094 56.400 0.066 0.000 0.901 150 E CB 0.418 30.194 29.700 0.126 0.000 0.967 150 E HN 0.528 nan 8.360 nan 0.000 0.435 151 L N 1.810 123.037 121.223 0.006 0.000 2.549 151 L HA -0.202 4.136 4.340 -0.003 0.000 0.230 151 L C 1.694 178.500 176.870 -0.108 0.000 1.162 151 L CA 0.953 55.783 54.840 -0.017 0.000 0.834 151 L CB -0.346 41.729 42.059 0.026 0.000 0.947 151 L HN 0.540 nan 8.230 nan 0.000 0.452 152 Q N -0.334 119.311 119.800 -0.258 0.000 2.425 152 Q HA 0.144 4.482 4.340 -0.003 0.000 0.204 152 Q C 1.159 176.826 176.000 -0.554 0.000 0.933 152 Q CA 0.177 55.631 55.803 -0.582 0.000 0.939 152 Q CB 0.113 28.097 28.738 -1.256 0.000 1.044 152 Q HN 0.349 nan 8.270 nan 0.000 0.513 153 G N -0.048 108.610 108.800 -0.236 0.000 2.554 153 G HA2 0.255 4.214 3.960 -0.003 0.000 0.238 153 G HA3 0.255 4.214 3.960 -0.003 0.000 0.238 153 G C 0.881 175.760 174.900 -0.036 0.000 1.259 153 G CA 0.095 45.170 45.100 -0.040 0.000 0.843 153 G HN 0.268 nan 8.290 nan 0.000 0.582 154 A N 1.554 124.386 122.820 0.021 0.000 1.958 154 A HA -0.142 4.176 4.320 -0.003 0.000 0.221 154 A C 2.470 180.033 177.584 -0.035 0.000 1.178 154 A CA 2.702 54.733 52.037 -0.010 0.000 0.642 154 A CB -0.799 18.216 19.000 0.024 0.000 0.816 154 A HN 0.644 nan 8.150 nan 0.000 0.453 155 T N -0.057 114.511 114.554 0.024 0.000 2.770 155 T HA -0.030 4.318 4.350 -0.003 0.000 0.258 155 T C -0.110 174.636 174.700 0.078 0.000 1.039 155 T CA 1.279 63.423 62.100 0.073 0.000 1.143 155 T CB -1.156 67.812 68.868 0.168 0.000 0.866 155 T HN 0.513 nan 8.240 nan 0.000 0.428 156 P HA 0.028 nan 4.420 nan 0.000 0.217 156 P C 1.553 178.853 177.300 0.000 0.000 1.150 156 P CA 1.289 64.421 63.100 0.053 0.000 0.832 156 P CB -0.202 31.521 31.700 0.037 0.000 0.787 157 A N 1.126 123.913 122.820 -0.055 0.000 1.917 157 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 157 A C 2.524 180.029 177.584 -0.133 0.000 1.182 157 A CA 2.415 54.388 52.037 -0.107 0.000 0.633 157 A CB -1.670 17.243 19.000 -0.145 0.000 0.819 157 A HN 0.242 nan 8.150 nan 0.000 0.448 158 A N -1.339 121.393 122.820 -0.147 0.000 2.131 158 A HA 0.000 4.318 4.320 -0.003 0.000 0.220 158 A C 1.897 179.367 177.584 -0.190 0.000 1.158 158 A CA 1.604 53.509 52.037 -0.219 0.000 0.665 158 A CB -0.376 18.445 19.000 -0.298 0.000 0.795 158 A HN 0.418 nan 8.150 nan 0.000 0.460 159 L N -0.905 120.272 121.223 -0.078 0.000 2.341 159 L HA 0.012 4.351 4.340 -0.003 0.000 0.214 159 L C 2.001 178.855 176.870 -0.026 0.000 1.115 159 L CA 1.768 56.606 54.840 -0.002 0.000 0.820 159 L CB 0.428 42.564 42.059 0.129 0.000 0.944 159 L HN 0.436 nan 8.230 nan 0.000 0.452 160 V N -5.516 114.356 119.914 -0.070 0.000 3.451 160 V HA 0.670 4.788 4.120 -0.003 0.000 0.288 160 V C 0.526 176.548 176.094 -0.119 0.000 1.502 160 V CA 0.147 62.420 62.300 -0.044 0.000 1.026 160 V CB -0.078 31.747 31.823 0.004 0.000 0.840 160 V HN 0.075 nan 8.190 nan 0.000 0.437 161 A N -0.012 122.649 122.820 -0.264 0.000 2.413 161 A HA 0.852 5.171 4.320 -0.003 0.000 0.307 161 A C -0.947 176.288 177.584 -0.582 0.000 1.087 161 A CA -0.500 51.371 52.037 -0.275 0.000 0.750 161 A CB 1.073 19.975 19.000 -0.163 0.000 1.296 161 A HN 0.480 nan 8.150 nan 0.000 0.423 162 H N 1.538 120.580 119.070 -0.046 0.000 2.675 162 H HA 0.454 5.008 4.556 -0.003 0.000 0.258 162 H C -0.792 174.516 175.328 -0.035 0.000 1.271 162 H CA -0.138 55.882 56.048 -0.046 0.000 1.462 162 H CB 0.843 30.583 29.762 -0.037 0.000 1.467 162 H HN 0.628 nan 8.280 nan 0.000 0.501 163 V N -0.183 119.727 119.914 -0.006 0.000 3.001 163 V HA 0.396 4.514 4.120 -0.003 0.000 0.314 163 V C 1.233 177.334 176.094 0.013 0.000 1.099 163 V CA -0.833 61.475 62.300 0.012 0.000 0.989 163 V CB 1.885 33.706 31.823 -0.003 0.000 1.040 163 V HN 0.559 nan 8.190 nan 0.000 0.434 164 T N -1.777 112.810 114.554 0.055 0.000 3.113 164 T HA 0.193 4.542 4.350 -0.003 0.000 0.256 164 T C 0.714 175.485 174.700 0.118 0.000 1.131 164 T CA 0.806 62.974 62.100 0.115 0.000 1.074 164 T CB -0.096 68.861 68.868 0.147 0.000 0.944 164 T HN 1.087 nan 8.240 nan 0.000 0.516 165 S N 0.698 116.435 115.700 0.062 0.000 2.575 165 S HA 0.387 4.855 4.470 -0.003 0.000 0.278 165 S C 0.928 175.551 174.600 0.038 0.000 1.139 165 S CA -1.050 57.187 58.200 0.062 0.000 0.954 165 S CB 1.484 64.725 63.200 0.069 0.000 1.054 165 S HN 0.475 nan 8.310 nan 0.000 0.483 166 R N 2.747 123.266 120.500 0.032 0.000 2.241 166 R HA 0.035 4.373 4.340 -0.003 0.000 0.224 166 R C 0.905 177.301 176.300 0.161 0.000 1.101 166 R CA 1.183 57.319 56.100 0.059 0.000 0.995 166 R CB -0.342 29.989 30.300 0.052 0.000 0.870 166 R HN 0.372 nan 8.270 nan 0.000 0.463 167 K N 0.448 120.921 120.400 0.123 0.000 2.439 167 K HA 0.062 4.380 4.320 -0.003 0.000 0.197 167 K C 0.151 176.858 176.600 0.179 0.000 1.041 167 K CA 0.455 56.815 56.287 0.122 0.000 0.970 167 K CB 0.216 32.731 32.500 0.025 0.000 0.773 167 K HN 0.179 nan 8.250 nan 0.000 0.479 168 c N 2.187 120.879 118.600 0.155 0.000 3.247 168 c HA 0.141 4.709 4.570 -0.003 0.000 0.573 168 c C 1.142 175.323 174.090 0.151 0.000 1.106 168 c CA -0.972 55.427 56.329 0.118 0.000 1.209 168 c CB -2.236 40.307 42.510 0.056 0.000 1.460 168 c HN 0.371 nan 8.230 nan 0.000 0.634 169 Y N 1.916 122.192 120.300 -0.041 0.000 2.049 169 Y HA 0.054 4.602 4.550 -0.003 0.000 0.277 169 Y C 1.908 177.754 175.900 -0.090 0.000 1.143 169 Y CA 2.071 60.138 58.100 -0.056 0.000 1.115 169 Y CB -0.649 37.786 38.460 -0.041 0.000 0.975 169 Y HN 0.523 nan 8.280 nan 0.000 0.487 170 G N -3.402 105.451 108.800 0.089 0.000 2.949 170 G HA2 0.385 4.343 3.960 -0.003 0.000 0.285 170 G HA3 0.385 4.343 3.960 -0.003 0.000 0.285 170 G C -2.202 172.692 174.900 -0.009 0.000 1.395 170 G CA -1.083 44.003 45.100 -0.023 0.000 0.901 170 G HN -0.179 nan 8.290 nan 0.000 0.519 171 P HA -0.198 nan 4.420 nan 0.000 0.217 171 P C 2.197 179.496 177.300 -0.003 0.000 1.162 171 P CA 2.594 65.686 63.100 -0.014 0.000 0.901 171 P CB 0.098 31.788 31.700 -0.017 0.000 0.793 172 S N 0.044 115.743 115.700 -0.002 0.000 2.359 172 S HA -0.255 4.213 4.470 -0.003 0.000 0.222 172 S C 2.155 176.755 174.600 0.000 0.000 1.038 172 S CA 1.711 59.910 58.200 -0.002 0.000 1.051 172 S CB -1.591 61.606 63.200 -0.006 0.000 0.944 172 S HN 0.207 nan 8.310 nan 0.000 0.433 173 A N 1.726 124.549 122.820 0.004 0.000 1.902 173 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 173 A C 2.395 179.988 177.584 0.015 0.000 1.181 173 A CA 2.080 54.121 52.037 0.006 0.000 0.623 173 A CB -1.503 17.508 19.000 0.017 0.000 0.818 173 A HN 0.541 nan 8.150 nan 0.000 0.443 174 T N 0.264 114.830 114.554 0.020 0.000 2.746 174 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 174 T C 2.189 176.897 174.700 0.013 0.000 1.039 174 T CA 1.676 63.788 62.100 0.019 0.000 1.142 174 T CB -0.429 68.447 68.868 0.013 0.000 0.866 174 T HN 0.485 nan 8.240 nan 0.000 0.444 175 S N 1.027 116.732 115.700 0.008 0.000 2.383 175 S HA -0.144 4.324 4.470 -0.003 0.000 0.229 175 S C 2.053 176.656 174.600 0.005 0.000 1.030 175 S CA 1.288 59.492 58.200 0.006 0.000 1.002 175 S CB -0.240 62.962 63.200 0.003 0.000 0.829 175 S HN 0.648 nan 8.310 nan 0.000 0.467 176 E N 0.923 121.125 120.200 0.004 0.000 2.033 176 E HA -0.071 4.277 4.350 -0.003 0.000 0.189 176 E C 1.738 178.341 176.600 0.004 0.000 0.979 176 E CA 0.900 57.301 56.400 0.001 0.000 0.802 176 E CB 0.069 29.767 29.700 -0.003 0.000 0.763 176 E HN 0.378 nan 8.360 nan 0.000 0.449 177 K N -1.051 119.354 120.400 0.009 0.000 2.276 177 K HA 0.173 4.492 4.320 -0.003 0.000 0.198 177 K C 0.446 177.059 176.600 0.022 0.000 1.052 177 K CA 0.373 56.668 56.287 0.014 0.000 0.984 177 K CB 0.779 33.289 32.500 0.015 0.000 0.836 177 K HN 0.058 nan 8.250 nan 0.000 0.490 178 c N 2.295 120.910 118.600 0.024 0.000 3.094 178 c HA 0.296 4.864 4.570 -0.003 0.000 0.262 178 c C -1.892 172.211 174.090 0.022 0.000 1.459 178 c CA -1.482 54.864 56.329 0.029 0.000 1.570 178 c CB -0.033 42.497 42.510 0.033 0.000 2.056 178 c HN 0.245 nan 8.230 nan 0.000 0.499 179 P HA -0.135 nan 4.420 nan 0.000 0.216 179 P C 1.700 179.008 177.300 0.014 0.000 1.154 179 P CA 1.797 64.904 63.100 0.012 0.000 0.865 179 P CB 0.093 31.798 31.700 0.009 0.000 0.789 180 G N -1.650 107.160 108.800 0.017 0.000 2.708 180 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.210 180 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.210 180 G C 1.015 175.926 174.900 0.020 0.000 1.141 180 G CA 0.448 45.559 45.100 0.017 0.000 0.788 180 G HN 0.363 nan 8.290 nan 0.000 0.531 181 N N -0.482 118.232 118.700 0.022 0.000 2.227 181 N HA 0.301 5.039 4.740 -0.003 0.000 0.196 181 N C 0.933 176.454 175.510 0.018 0.000 1.142 181 N CA -0.130 52.934 53.050 0.023 0.000 0.887 181 N CB 0.661 39.165 38.487 0.028 0.000 1.022 181 N HN 0.222 nan 8.380 nan 0.000 0.500 182 A N 0.906 123.735 122.820 0.015 0.000 2.546 182 A HA 0.027 4.345 4.320 -0.003 0.000 0.243 182 A C 1.211 178.803 177.584 0.013 0.000 1.063 182 A CA -0.140 51.905 52.037 0.012 0.000 0.757 182 A CB 0.166 19.172 19.000 0.010 0.000 0.991 182 A HN 0.261 nan 8.150 nan 0.000 0.503 183 L N 2.170 123.402 121.223 0.015 0.000 2.046 183 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 183 L C 2.204 179.083 176.870 0.015 0.000 1.077 183 L CA 2.589 57.441 54.840 0.020 0.000 0.747 183 L CB -0.592 41.484 42.059 0.028 0.000 0.896 183 L HN 0.839 nan 8.230 nan 0.000 0.432 184 E N -0.526 119.681 120.200 0.012 0.000 2.333 184 E HA -0.186 4.162 4.350 -0.003 0.000 0.198 184 E C 1.389 177.992 176.600 0.005 0.000 1.007 184 E CA 1.117 57.521 56.400 0.007 0.000 0.845 184 E CB -0.414 29.289 29.700 0.006 0.000 0.766 184 E HN 0.394 nan 8.360 nan 0.000 0.507 185 K N -0.148 120.256 120.400 0.006 0.000 2.493 185 K HA 0.252 4.570 4.320 -0.003 0.000 0.207 185 K C 0.537 177.140 176.600 0.005 0.000 1.033 185 K CA 0.338 56.628 56.287 0.005 0.000 1.161 185 K CB 0.473 32.976 32.500 0.005 0.000 0.873 185 K HN 0.273 nan 8.250 nan 0.000 0.491 186 G N 0.743 109.546 108.800 0.005 0.000 2.159 186 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.256 186 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.256 186 G C 0.453 175.358 174.900 0.007 0.000 0.977 186 G CA -0.060 45.043 45.100 0.005 0.000 0.652 186 G HN 0.517 nan 8.290 nan 0.000 0.531 187 G N -0.865 107.941 108.800 0.011 0.000 2.563 187 G HA2 0.495 4.454 3.960 -0.003 0.000 0.283 187 G HA3 0.495 4.454 3.960 -0.003 0.000 0.283 187 G C 0.758 175.669 174.900 0.019 0.000 1.309 187 G CA 0.321 45.429 45.100 0.014 0.000 1.022 187 G HN 0.317 nan 8.290 nan 0.000 0.501 188 K N -1.047 119.367 120.400 0.023 0.000 2.459 188 K HA 0.340 4.659 4.320 -0.003 0.000 0.193 188 K C 0.996 177.615 176.600 0.033 0.000 1.030 188 K CA 1.024 57.330 56.287 0.030 0.000 1.026 188 K CB -0.121 32.401 32.500 0.037 0.000 0.809 188 K HN 1.115 nan 8.250 nan 0.000 0.504 189 G N -0.580 108.235 108.800 0.024 0.000 2.479 189 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.686 189 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.686 189 G C -0.568 174.332 174.900 -0.000 0.000 1.295 189 G CA -0.509 44.598 45.100 0.012 0.000 0.922 189 G HN 0.248 nan 8.290 nan 0.000 0.582 190 S N -0.880 114.809 115.700 -0.020 0.000 2.617 190 S HA 0.544 5.012 4.470 -0.003 0.000 0.259 190 S C 1.839 176.402 174.600 -0.061 0.000 1.301 190 S CA 0.104 58.285 58.200 -0.032 0.000 0.984 190 S CB 0.913 64.086 63.200 -0.046 0.000 0.954 190 S HN 0.913 nan 8.310 nan 0.000 0.572 191 I N 0.956 121.478 120.570 -0.079 0.000 2.151 191 I HA -0.230 3.938 4.170 -0.003 0.000 0.243 191 I C 2.690 178.713 176.117 -0.157 0.000 1.080 191 I CA 1.849 63.075 61.300 -0.123 0.000 1.339 191 I CB -0.942 36.950 38.000 -0.179 0.000 1.039 191 I HN 0.760 nan 8.210 nan 0.000 0.409 192 T N -0.187 114.238 114.554 -0.215 0.000 2.746 192 T HA -0.174 4.174 4.350 -0.003 0.000 0.267 192 T C 1.715 176.251 174.700 -0.274 0.000 1.039 192 T CA 1.331 63.232 62.100 -0.332 0.000 1.142 192 T CB -0.276 68.274 68.868 -0.530 0.000 0.866 192 T HN 0.429 nan 8.240 nan 0.000 0.444 193 E N 1.073 121.160 120.200 -0.187 0.000 2.072 193 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 193 E C 2.530 179.088 176.600 -0.070 0.000 0.985 193 E CA 0.810 57.136 56.400 -0.124 0.000 0.801 193 E CB -0.110 29.553 29.700 -0.061 0.000 0.750 193 E HN 0.549 nan 8.360 nan 0.000 0.452 194 Q N 0.389 120.159 119.800 -0.051 0.000 2.119 194 Q HA -0.146 4.192 4.340 -0.003 0.000 0.201 194 Q C 2.304 178.298 176.000 -0.010 0.000 0.972 194 Q CA 0.594 56.392 55.803 -0.008 0.000 0.847 194 Q CB -0.109 28.632 28.738 0.004 0.000 0.903 194 Q HN 0.250 nan 8.270 nan 0.000 0.433 195 L N 0.862 122.055 121.223 -0.050 0.000 1.971 195 L HA -0.230 4.108 4.340 -0.003 0.000 0.215 195 L C 2.080 178.952 176.870 0.002 0.000 1.072 195 L CA 1.810 56.633 54.840 -0.028 0.000 0.758 195 L CB -0.974 41.049 42.059 -0.060 0.000 0.889 195 L HN 0.263 nan 8.230 nan 0.000 0.433 196 L N 0.741 121.928 121.223 -0.061 0.000 2.012 196 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 196 L C 2.462 179.374 176.870 0.071 0.000 1.073 196 L CA 1.686 56.485 54.840 -0.069 0.000 0.748 196 L CB -1.344 40.608 42.059 -0.179 0.000 0.891 196 L HN 0.401 nan 8.230 nan 0.000 0.431 197 N N -0.484 118.242 118.700 0.044 0.000 2.223 197 N HA -0.102 4.636 4.740 -0.003 0.000 0.185 197 N C 1.776 177.344 175.510 0.096 0.000 1.016 197 N CA 1.283 54.380 53.050 0.079 0.000 0.863 197 N CB -0.290 38.241 38.487 0.074 0.000 0.983 197 N HN 0.386 nan 8.380 nan 0.000 0.429 198 A N 0.748 123.624 122.820 0.094 0.000 2.014 198 A HA -0.049 4.269 4.320 -0.003 0.000 0.218 198 A C 1.058 178.710 177.584 0.114 0.000 1.163 198 A CA 0.452 52.546 52.037 0.096 0.000 0.652 198 A CB -0.426 18.625 19.000 0.085 0.000 0.808 198 A HN 0.357 nan 8.150 nan 0.000 0.449 199 R N -1.327 119.282 120.500 0.180 0.000 3.059 199 R HA -0.169 4.169 4.340 -0.003 0.000 0.251 199 R C 0.086 176.445 176.300 0.098 0.000 0.886 199 R CA 0.157 56.359 56.100 0.170 0.000 0.634 199 R CB -1.901 28.422 30.300 0.039 0.000 1.282 199 R HN 0.791 nan 8.270 nan 0.000 0.487 200 A N 1.768 124.671 122.820 0.139 0.000 2.346 200 A HA 0.186 4.504 4.320 -0.003 0.000 0.252 200 A C 0.675 178.303 177.584 0.073 0.000 1.089 200 A CA 0.208 52.309 52.037 0.107 0.000 0.797 200 A CB 0.382 19.456 19.000 0.123 0.000 1.047 200 A HN 0.641 nan 8.150 nan 0.000 0.494 201 D N -0.702 119.724 120.400 0.043 0.000 2.103 201 D HA 0.094 4.732 4.640 -0.003 0.000 0.199 201 D C -0.004 176.301 176.300 0.009 0.000 0.978 201 D CA 1.276 55.277 54.000 0.001 0.000 0.829 201 D CB -0.004 40.788 40.800 -0.013 0.000 0.981 201 D HN 0.208 nan 8.370 nan 0.000 0.464 202 V N 0.683 120.604 119.914 0.011 0.000 2.444 202 V HA 0.405 4.523 4.120 -0.003 0.000 0.294 202 V C -0.406 175.707 176.094 0.031 0.000 1.022 202 V CA -0.590 61.713 62.300 0.006 0.000 0.850 202 V CB 1.891 33.686 31.823 -0.045 0.000 0.992 202 V HN -0.023 nan 8.190 nan 0.000 0.426 203 T N 6.837 121.415 114.554 0.039 0.000 2.840 203 T HA 0.724 5.072 4.350 -0.003 0.000 0.287 203 T C -0.657 174.043 174.700 0.001 0.000 0.991 203 T CA -0.330 61.787 62.100 0.029 0.000 0.964 203 T CB 0.933 69.822 68.868 0.035 0.000 0.954 203 T HN 0.375 nan 8.240 nan 0.000 0.438 204 L N 2.672 123.913 121.223 0.030 0.000 2.438 204 L HA 0.876 5.214 4.340 -0.003 0.000 0.270 204 L C 0.440 177.378 176.870 0.114 0.000 0.972 204 L CA -0.600 54.300 54.840 0.101 0.000 0.831 204 L CB 2.076 44.251 42.059 0.193 0.000 1.273 204 L HN 0.922 nan 8.230 nan 0.000 0.405 205 G N 1.287 110.162 108.800 0.125 0.000 2.336 205 G HA2 0.463 4.421 3.960 -0.003 0.000 0.286 205 G HA3 0.463 4.421 3.960 -0.003 0.000 0.286 205 G C -0.981 173.961 174.900 0.070 0.000 1.269 205 G CA 0.002 45.175 45.100 0.121 0.000 0.873 205 G HN 0.785 nan 8.290 nan 0.000 0.494 206 G N -2.166 106.668 108.800 0.056 0.000 2.736 206 G HA2 0.637 4.596 3.960 -0.003 0.000 0.229 206 G HA3 0.637 4.596 3.960 -0.003 0.000 0.229 206 G C 1.081 175.989 174.900 0.013 0.000 1.380 206 G CA 0.584 45.704 45.100 0.033 0.000 1.040 206 G HN 2.395 nan 8.290 nan 0.000 0.568 207 G N -2.072 106.758 108.800 0.049 0.000 2.142 207 G HA2 0.133 4.091 3.960 -0.003 0.000 0.225 207 G HA3 0.133 4.091 3.960 -0.003 0.000 0.225 207 G C 1.124 176.115 174.900 0.152 0.000 1.015 207 G CA 1.010 46.175 45.100 0.108 0.000 0.716 207 G HN 1.592 nan 8.290 nan 0.000 0.508 208 A N -0.127 122.717 122.820 0.039 0.000 2.067 208 A HA 0.084 4.403 4.320 -0.003 0.000 0.219 208 A C 2.267 179.938 177.584 0.145 0.000 1.158 208 A CA 2.271 54.315 52.037 0.011 0.000 0.661 208 A CB -0.262 18.686 19.000 -0.088 0.000 0.801 208 A HN 0.470 nan 8.150 nan 0.000 0.452 209 K N -0.015 120.460 120.400 0.126 0.000 2.020 209 K HA -0.171 4.147 4.320 -0.003 0.000 0.212 209 K C 1.769 178.449 176.600 0.133 0.000 1.050 209 K CA 2.276 58.630 56.287 0.112 0.000 0.929 209 K CB -0.877 31.679 32.500 0.093 0.000 0.714 209 K HN 0.408 nan 8.250 nan 0.000 0.443 210 T N 0.828 115.479 114.554 0.161 0.000 2.977 210 T HA -0.081 4.267 4.350 -0.003 0.000 0.271 210 T C 1.396 176.095 174.700 -0.002 0.000 1.105 210 T CA 0.850 62.996 62.100 0.076 0.000 1.116 210 T CB -0.267 68.645 68.868 0.073 0.000 0.878 210 T HN 0.146 nan 8.240 nan 0.000 0.509 211 F N 1.178 121.107 119.950 -0.036 0.000 2.699 211 F HA 0.231 4.756 4.527 -0.003 0.000 0.298 211 F C 2.238 178.010 175.800 -0.046 0.000 1.154 211 F CA -0.050 57.912 58.000 -0.063 0.000 1.457 211 F CB -0.312 38.632 39.000 -0.095 0.000 1.106 211 F HN 0.139 nan 8.300 nan 0.000 0.585 212 A N -0.786 122.103 122.820 0.114 0.000 2.169 212 A HA -0.030 4.288 4.320 -0.003 0.000 0.212 212 A C 1.000 178.599 177.584 0.025 0.000 1.153 212 A CA 0.043 52.116 52.037 0.060 0.000 0.756 212 A CB -0.529 18.501 19.000 0.049 0.000 0.813 212 A HN 0.287 nan 8.150 nan 0.000 0.471 213 E N 0.018 120.217 120.200 -0.001 0.000 2.398 213 E HA 0.267 4.615 4.350 -0.003 0.000 0.263 213 E C -0.127 176.461 176.600 -0.021 0.000 1.046 213 E CA 0.161 56.551 56.400 -0.018 0.000 0.908 213 E CB 0.490 30.165 29.700 -0.042 0.000 0.963 213 E HN 0.161 nan 8.360 nan 0.000 0.431 214 T N 2.053 116.603 114.554 -0.006 0.000 2.824 214 T HA 0.585 4.933 4.350 -0.003 0.000 0.280 214 T C -0.720 173.986 174.700 0.009 0.000 0.995 214 T CA -0.489 61.616 62.100 0.008 0.000 1.009 214 T CB 0.826 69.704 68.868 0.016 0.000 0.955 214 T HN 0.537 nan 8.240 nan 0.000 0.452 215 A N 3.204 126.040 122.820 0.027 0.000 2.425 215 A HA 0.415 4.734 4.320 -0.003 0.000 0.249 215 A C 1.584 179.189 177.584 0.035 0.000 1.084 215 A CA 0.153 52.212 52.037 0.037 0.000 0.781 215 A CB 0.021 19.072 19.000 0.084 0.000 1.019 215 A HN 1.034 nan 8.150 nan 0.000 0.490 216 T N -0.740 113.829 114.554 0.026 0.000 3.067 216 T HA 0.471 4.819 4.350 -0.003 0.000 0.261 216 T C 0.650 175.363 174.700 0.021 0.000 1.110 216 T CA 0.909 63.021 62.100 0.019 0.000 1.113 216 T CB -0.271 68.604 68.868 0.012 0.000 0.917 216 T HN 1.727 nan 8.240 nan 0.000 0.499 217 A N -0.548 122.291 122.820 0.032 0.000 2.588 217 A HA 0.781 5.099 4.320 -0.003 0.000 0.309 217 A C 0.300 177.906 177.584 0.037 0.000 1.173 217 A CA -0.244 51.807 52.037 0.022 0.000 0.631 217 A CB 0.463 19.472 19.000 0.015 0.000 1.364 217 A HN 1.506 nan 8.150 nan 0.000 0.526 218 G N -1.059 107.746 108.800 0.009 0.000 2.828 218 G HA2 0.028 3.986 3.960 -0.003 0.000 0.463 218 G HA3 0.028 3.986 3.960 -0.003 0.000 0.463 218 G C -0.013 174.825 174.900 -0.103 0.000 1.394 218 G CA 0.275 45.372 45.100 -0.006 0.000 0.862 218 G HN 0.952 nan 8.290 nan 0.000 0.540 219 E N -0.358 119.668 120.200 -0.291 0.000 2.515 219 E HA -0.004 4.344 4.350 -0.003 0.000 0.201 219 E C 0.943 177.085 176.600 -0.762 0.000 1.071 219 E CA 0.932 56.981 56.400 -0.585 0.000 0.880 219 E CB -0.006 29.175 29.700 -0.865 0.000 0.828 219 E HN 0.560 nan 8.360 nan 0.000 0.540 220 W N 1.198 122.501 121.300 0.005 0.000 2.300 220 W HA 0.208 4.867 4.660 -0.001 0.000 0.366 220 W C 0.538 177.057 176.519 -0.000 0.000 0.913 220 W CA -0.825 56.523 57.345 0.005 0.000 2.200 220 W CB -0.236 29.230 29.460 0.009 0.000 1.182 220 W HN 0.034 nan 8.180 nan 0.000 0.586 221 Q N 0.121 119.983 119.800 0.104 0.000 2.369 221 Q HA 0.248 4.586 4.340 -0.003 0.000 0.295 221 Q C 1.572 177.613 176.000 0.069 0.000 1.075 221 Q CA 2.389 58.235 55.803 0.071 0.000 0.941 221 Q CB 0.670 29.422 28.738 0.024 0.000 1.260 221 Q HN 0.438 nan 8.270 nan 0.000 0.417 222 G N 2.336 111.169 108.800 0.055 0.000 2.412 222 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.252 222 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.252 222 G C -0.089 174.847 174.900 0.059 0.000 1.038 222 G CA 0.733 45.861 45.100 0.046 0.000 0.628 222 G HN 0.559 nan 8.290 nan 0.000 0.531 223 K N 1.938 122.393 120.400 0.091 0.000 2.202 223 K HA 0.558 4.876 4.320 -0.003 0.000 0.264 223 K C 1.202 177.840 176.600 0.064 0.000 1.010 223 K CA 0.474 56.818 56.287 0.094 0.000 0.940 223 K CB 0.590 33.185 32.500 0.158 0.000 0.983 223 K HN 0.484 nan 8.250 nan 0.000 0.475 224 T N -0.509 114.071 114.554 0.044 0.000 2.828 224 T HA 0.103 4.451 4.350 -0.003 0.000 0.290 224 T C 1.168 175.871 174.700 0.004 0.000 1.019 224 T CA -0.632 61.482 62.100 0.024 0.000 1.031 224 T CB 0.401 69.287 68.868 0.031 0.000 1.001 224 T HN 0.194 nan 8.240 nan 0.000 0.531 225 L N 0.435 121.636 121.223 -0.037 0.000 2.191 225 L HA 0.095 4.434 4.340 -0.003 0.000 0.212 225 L C 2.826 179.716 176.870 0.033 0.000 1.103 225 L CA 1.422 56.199 54.840 -0.104 0.000 0.769 225 L CB -1.415 40.450 42.059 -0.323 0.000 0.908 225 L HN 0.796 nan 8.230 nan 0.000 0.438 226 R N -0.049 120.534 120.500 0.138 0.000 2.070 226 R HA -0.167 4.171 4.340 -0.003 0.000 0.233 226 R C 2.144 178.457 176.300 0.021 0.000 1.137 226 R CA 1.575 57.752 56.100 0.129 0.000 0.945 226 R CB -0.050 30.298 30.300 0.079 0.000 0.845 226 R HN 0.405 nan 8.270 nan 0.000 0.430 227 E N 0.225 120.434 120.200 0.015 0.000 2.058 227 E HA -0.308 4.040 4.350 -0.003 0.000 0.194 227 E C 2.088 178.668 176.600 -0.034 0.000 0.997 227 E CA 1.671 58.076 56.400 0.009 0.000 0.801 227 E CB -0.131 29.592 29.700 0.039 0.000 0.746 227 E HN 0.443 nan 8.360 nan 0.000 0.450 228 Q N 0.560 120.303 119.800 -0.096 0.000 2.112 228 Q HA -0.236 4.102 4.340 -0.003 0.000 0.206 228 Q C 2.149 177.945 176.000 -0.340 0.000 0.987 228 Q CA 1.682 57.281 55.803 -0.340 0.000 0.858 228 Q CB -0.169 28.341 28.738 -0.381 0.000 0.905 228 Q HN 0.266 nan 8.270 nan 0.000 0.420 229 A N 0.690 123.396 122.820 -0.189 0.000 1.902 229 A HA -0.236 4.083 4.320 -0.003 0.000 0.217 229 A C 1.799 179.394 177.584 0.018 0.000 1.181 229 A CA 1.724 53.668 52.037 -0.154 0.000 0.623 229 A CB -0.548 18.329 19.000 -0.205 0.000 0.818 229 A HN 0.577 nan 8.150 nan 0.000 0.443 230 E N -0.308 119.885 120.200 -0.012 0.000 2.047 230 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 230 E C 2.370 178.990 176.600 0.033 0.000 0.987 230 E CA 0.937 57.351 56.400 0.023 0.000 0.799 230 E CB -0.307 29.397 29.700 0.008 0.000 0.752 230 E HN 0.606 nan 8.360 nan 0.000 0.449 231 A N 1.536 124.363 122.820 0.012 0.000 1.908 231 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 231 A C 2.036 179.657 177.584 0.062 0.000 1.181 231 A CA 1.357 53.431 52.037 0.062 0.000 0.627 231 A CB -0.433 18.643 19.000 0.128 0.000 0.818 231 A HN 0.079 nan 8.150 nan 0.000 0.445 232 R N -1.596 118.885 120.500 -0.031 0.000 2.280 232 R HA 0.102 4.440 4.340 -0.003 0.000 0.207 232 R C 1.234 177.549 176.300 0.025 0.000 1.043 232 R CA 0.645 56.740 56.100 -0.008 0.000 1.006 232 R CB -0.124 30.110 30.300 -0.110 0.000 0.885 232 R HN 0.754 nan 8.270 nan 0.000 0.467 233 G N -0.956 107.873 108.800 0.048 0.000 2.183 233 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.168 233 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.168 233 G C -0.336 174.530 174.900 -0.056 0.000 1.008 233 G CA -0.730 44.356 45.100 -0.023 0.000 0.677 233 G HN 0.168 nan 8.290 nan 0.000 0.498 234 Y N 1.770 122.035 120.300 -0.057 0.000 2.336 234 Y HA 0.442 4.990 4.550 -0.003 0.000 0.331 234 Y C 1.285 177.149 175.900 -0.061 0.000 1.211 234 Y CA 0.238 58.302 58.100 -0.060 0.000 1.346 234 Y CB 0.671 39.087 38.460 -0.074 0.000 1.271 234 Y HN 0.371 nan 8.280 nan 0.000 0.538 235 Q N 2.575 122.429 119.800 0.091 0.000 2.340 235 Q HA 0.483 4.821 4.340 -0.003 0.000 0.259 235 Q C -1.541 174.465 176.000 0.010 0.000 0.964 235 Q CA -0.879 54.942 55.803 0.030 0.000 0.900 235 Q CB 1.247 29.986 28.738 0.001 0.000 1.228 235 Q HN 0.430 nan 8.270 nan 0.000 0.449 236 L N 3.084 124.288 121.223 -0.031 0.000 2.326 236 L HA 0.478 4.816 4.340 -0.003 0.000 0.278 236 L C -0.486 176.315 176.870 -0.115 0.000 1.092 236 L CA -0.377 54.397 54.840 -0.110 0.000 0.810 236 L CB 1.821 43.802 42.059 -0.131 0.000 1.153 236 L HN 0.558 nan 8.230 nan 0.000 0.439 237 V N 1.484 121.289 119.914 -0.182 0.000 2.925 237 V HA 0.498 4.617 4.120 -0.003 0.000 0.311 237 V C 0.025 175.944 176.094 -0.291 0.000 1.104 237 V CA -0.108 62.102 62.300 -0.149 0.000 0.954 237 V CB 2.311 34.093 31.823 -0.068 0.000 1.022 237 V HN 0.859 nan 8.190 nan 0.000 0.427 238 S N 0.350 115.957 115.700 -0.156 0.000 2.787 238 S HA 0.355 4.823 4.470 -0.003 0.000 0.255 238 S C -0.255 174.425 174.600 0.133 0.000 1.051 238 S CA -0.023 58.075 58.200 -0.169 0.000 1.124 238 S CB 0.077 63.207 63.200 -0.116 0.000 1.104 238 S HN 0.911 nan 8.310 nan 0.000 0.623 239 D N -0.430 120.142 120.400 0.286 0.000 2.626 239 D HA 0.739 5.378 4.640 -0.003 0.000 0.278 239 D C 0.903 177.357 176.300 0.257 0.000 1.211 239 D CA -0.457 53.723 54.000 0.301 0.000 0.903 239 D CB 0.737 41.609 40.800 0.120 0.000 1.408 239 D HN -0.030 nan 8.370 nan 0.000 0.454 240 A N 0.155 123.001 122.820 0.043 0.000 1.902 240 A HA 0.121 4.439 4.320 -0.003 0.000 0.217 240 A C 2.147 179.731 177.584 -0.001 0.000 1.181 240 A CA 2.281 54.284 52.037 -0.058 0.000 0.623 240 A CB -1.367 17.568 19.000 -0.109 0.000 0.818 240 A HN 0.695 nan 8.150 nan 0.000 0.443 241 A N 0.353 123.183 122.820 0.016 0.000 1.873 241 A HA -0.077 4.241 4.320 -0.003 0.000 0.215 241 A C 2.489 180.088 177.584 0.024 0.000 1.186 241 A CA 2.263 54.307 52.037 0.011 0.000 0.616 241 A CB -1.032 17.974 19.000 0.010 0.000 0.823 241 A HN 0.853 nan 8.150 nan 0.000 0.442 242 S N 0.007 115.734 115.700 0.045 0.000 2.382 242 S HA -0.170 4.298 4.470 -0.003 0.000 0.228 242 S C 1.804 176.438 174.600 0.057 0.000 1.027 242 S CA 1.416 59.642 58.200 0.043 0.000 0.991 242 S CB -0.678 62.546 63.200 0.041 0.000 0.823 242 S HN 0.416 nan 8.310 nan 0.000 0.469 243 L N 2.917 124.202 121.223 0.103 0.000 2.046 243 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 243 L C 1.947 178.836 176.870 0.032 0.000 1.077 243 L CA 1.726 56.627 54.840 0.102 0.000 0.747 243 L CB -1.178 40.965 42.059 0.140 0.000 0.896 243 L HN 0.251 nan 8.230 nan 0.000 0.432 244 N N -0.614 118.092 118.700 0.010 0.000 2.309 244 N HA -0.125 4.613 4.740 -0.003 0.000 0.182 244 N C 1.750 177.256 175.510 -0.006 0.000 1.018 244 N CA 1.399 54.443 53.050 -0.009 0.000 0.876 244 N CB -0.041 38.436 38.487 -0.017 0.000 0.972 244 N HN 0.586 nan 8.380 nan 0.000 0.434 245 S N -0.147 115.555 115.700 0.002 0.000 2.522 245 S HA 0.045 4.514 4.470 -0.003 0.000 0.227 245 S C 0.970 175.567 174.600 -0.004 0.000 0.986 245 S CA -0.162 58.037 58.200 -0.001 0.000 0.929 245 S CB -0.233 62.968 63.200 0.001 0.000 0.769 245 S HN -0.105 nan 8.310 nan 0.000 0.529 246 V N 3.830 123.742 119.914 -0.002 0.000 2.485 246 V HA 0.112 4.230 4.120 -0.003 0.000 0.287 246 V C 1.583 177.667 176.094 -0.017 0.000 1.022 246 V CA 0.898 63.193 62.300 -0.008 0.000 1.067 246 V CB 0.525 32.346 31.823 -0.003 0.000 0.967 246 V HN 0.717 nan 8.190 nan 0.000 0.479 247 T N 1.490 116.033 114.554 -0.018 0.000 2.990 247 T HA 0.277 4.625 4.350 -0.003 0.000 0.249 247 T C 0.307 174.991 174.700 -0.027 0.000 1.039 247 T CA -0.186 61.901 62.100 -0.021 0.000 1.036 247 T CB 0.432 69.291 68.868 -0.016 0.000 0.994 247 T HN 0.568 nan 8.240 nan 0.000 0.489 248 E N 0.646 120.829 120.200 -0.027 0.000 2.288 248 E HA 0.787 5.135 4.350 -0.003 0.000 0.268 248 E C -1.307 175.270 176.600 -0.037 0.000 0.885 248 E CA -0.675 55.706 56.400 -0.032 0.000 0.767 248 E CB 2.241 31.925 29.700 -0.027 0.000 1.220 248 E HN 0.375 nan 8.360 nan 0.000 0.427 249 A N 3.401 126.193 122.820 -0.045 0.000 2.466 249 A HA 0.649 4.968 4.320 -0.003 0.000 0.284 249 A C -1.128 176.425 177.584 -0.051 0.000 1.049 249 A CA -0.756 51.252 52.037 -0.049 0.000 0.760 249 A CB 0.428 19.396 19.000 -0.052 0.000 1.274 249 A HN 0.726 nan 8.150 nan 0.000 0.412 250 N N 1.114 119.780 118.700 -0.056 0.000 3.378 250 N HA 0.153 4.891 4.740 -0.003 0.000 0.294 250 N C -0.399 175.068 175.510 -0.072 0.000 1.544 250 N CA -0.750 52.270 53.050 -0.049 0.000 0.872 250 N CB 0.353 38.818 38.487 -0.036 0.000 1.670 250 N HN 0.242 nan 8.380 nan 0.000 0.551 251 Q N -0.369 119.397 119.800 -0.057 0.000 2.226 251 Q HA -0.033 4.305 4.340 -0.003 0.000 0.204 251 Q C 0.388 176.325 176.000 -0.104 0.000 0.975 251 Q CA 1.585 57.343 55.803 -0.075 0.000 0.866 251 Q CB -0.047 28.668 28.738 -0.039 0.000 0.915 251 Q HN 0.479 nan 8.270 nan 0.000 0.440 252 Q N -0.266 119.481 119.800 -0.088 0.000 2.186 252 Q HA 0.192 4.530 4.340 -0.003 0.000 0.241 252 Q C -0.499 175.436 176.000 -0.109 0.000 0.849 252 Q CA 0.060 55.804 55.803 -0.099 0.000 1.053 252 Q CB 0.672 29.376 28.738 -0.056 0.000 1.146 252 Q HN 0.081 nan 8.270 nan 0.000 0.475 253 K N 1.299 121.620 120.400 -0.132 0.000 3.333 253 K HA 0.205 4.523 4.320 -0.003 0.000 0.173 253 K C -2.855 173.662 176.600 -0.137 0.000 1.138 253 K CA -1.042 55.176 56.287 -0.114 0.000 0.771 253 K CB 1.561 34.022 32.500 -0.066 0.000 0.982 253 K HN -0.009 nan 8.250 nan 0.000 0.572 254 P HA 0.108 nan 4.420 nan 0.000 0.285 254 P C -0.629 176.655 177.300 -0.026 0.000 1.259 254 P CA -0.747 62.231 63.100 -0.203 0.000 0.794 254 P CB 1.127 32.556 31.700 -0.452 0.000 0.940 255 L N 4.830 126.072 121.223 0.031 0.000 2.326 255 L HA 0.451 4.789 4.340 -0.003 0.000 0.278 255 L C -0.797 176.129 176.870 0.094 0.000 1.092 255 L CA -0.440 54.432 54.840 0.054 0.000 0.810 255 L CB 0.400 42.465 42.059 0.008 0.000 1.153 255 L HN 0.222 nan 8.230 nan 0.000 0.439 256 L N 5.186 126.426 121.223 0.029 0.000 2.406 256 L HA 0.755 5.093 4.340 -0.003 0.000 0.270 256 L C -0.321 176.400 176.870 -0.249 0.000 0.982 256 L CA -0.030 54.749 54.840 -0.103 0.000 0.843 256 L CB 1.367 43.319 42.059 -0.178 0.000 1.225 256 L HN 0.665 nan 8.230 nan 0.000 0.412 257 G N 5.688 114.291 108.800 -0.327 0.000 2.370 257 G HA2 0.584 4.542 3.960 -0.003 0.000 0.317 257 G HA3 0.584 4.542 3.960 -0.003 0.000 0.317 257 G C -1.111 173.208 174.900 -0.968 0.000 1.162 257 G CA -0.430 44.248 45.100 -0.703 0.000 0.922 257 G HN 0.536 nan 8.290 nan 0.000 0.454 258 L N 3.095 123.750 121.223 -0.947 0.000 2.356 258 L HA 0.322 4.660 4.340 -0.003 0.000 0.264 258 L C 0.058 176.561 176.870 -0.612 0.000 1.029 258 L CA -0.669 53.770 54.840 -0.669 0.000 0.897 258 L CB 0.888 42.609 42.059 -0.563 0.000 1.256 258 L HN 0.527 nan 8.230 nan 0.000 0.444 259 F N 1.466 121.364 119.950 -0.087 0.000 2.797 259 F HA 0.384 4.910 4.527 -0.003 0.000 0.302 259 F C 1.209 176.984 175.800 -0.042 0.000 1.130 259 F CA -0.155 57.809 58.000 -0.060 0.000 1.387 259 F CB 0.147 39.117 39.000 -0.051 0.000 1.107 259 F HN 0.448 nan 8.300 nan 0.000 0.577 260 A N -0.831 122.029 122.820 0.066 0.000 2.612 260 A HA 0.474 4.792 4.320 -0.003 0.000 0.293 260 A C -0.042 177.556 177.584 0.023 0.000 1.075 260 A CA -0.631 51.439 52.037 0.055 0.000 0.680 260 A CB 0.445 19.490 19.000 0.075 0.000 1.279 260 A HN -0.074 nan 8.150 nan 0.000 0.411 261 D N 0.358 120.776 120.400 0.030 0.000 2.123 261 D HA 0.146 4.784 4.640 -0.003 0.000 0.200 261 D C 1.473 177.809 176.300 0.061 0.000 0.976 261 D CA 2.411 56.433 54.000 0.037 0.000 0.831 261 D CB 0.116 40.937 40.800 0.035 0.000 0.974 261 D HN 0.690 nan 8.370 nan 0.000 0.469 262 G N -0.469 108.368 108.800 0.061 0.000 3.434 262 G HA2 0.144 4.102 3.960 -0.003 0.000 0.197 262 G HA3 0.144 4.102 3.960 -0.003 0.000 0.197 262 G C 0.104 175.050 174.900 0.076 0.000 1.559 262 G CA -0.383 44.764 45.100 0.079 0.000 0.852 262 G HN -0.001 nan 8.290 nan 0.000 0.682 263 N N 0.603 119.345 118.700 0.070 0.000 2.513 263 N HA 0.285 5.023 4.740 -0.003 0.000 0.274 263 N C 0.145 175.688 175.510 0.055 0.000 1.189 263 N CA -0.061 53.028 53.050 0.065 0.000 0.975 263 N CB 1.238 39.762 38.487 0.062 0.000 1.157 263 N HN 0.264 nan 8.380 nan 0.000 0.465 264 M N 1.458 121.090 119.600 0.053 0.000 2.232 264 M HA 0.171 4.649 4.480 -0.003 0.000 0.321 264 M C -1.870 174.445 176.300 0.025 0.000 1.101 264 M CA -1.098 54.229 55.300 0.045 0.000 1.181 264 M CB -0.067 32.557 32.600 0.040 0.000 1.432 264 M HN 0.215 nan 8.290 nan 0.000 0.457 265 P HA 0.083 nan 4.420 nan 0.000 0.269 265 P C -1.031 176.270 177.300 0.002 0.000 1.209 265 P CA -0.484 62.624 63.100 0.014 0.000 0.776 265 P CB 0.121 31.830 31.700 0.015 0.000 0.876 266 V N 1.189 121.107 119.914 0.007 0.000 2.649 266 V HA 0.311 4.430 4.120 -0.003 0.000 0.292 266 V C 1.750 177.848 176.094 0.007 0.000 1.055 266 V CA -0.496 61.799 62.300 -0.009 0.000 1.023 266 V CB 0.869 32.692 31.823 -0.000 0.000 0.992 266 V HN 0.491 nan 8.190 nan 0.000 0.480 267 R N 1.975 122.451 120.500 -0.040 0.000 2.094 267 R HA -0.067 4.271 4.340 -0.003 0.000 0.239 267 R C -0.021 176.403 176.300 0.208 0.000 1.137 267 R CA 1.744 57.833 56.100 -0.017 0.000 0.943 267 R CB 0.076 30.227 30.300 -0.248 0.000 0.850 267 R HN 0.739 nan 8.270 nan 0.000 0.433 268 W N 0.196 121.487 121.300 -0.014 0.000 2.689 268 W HA 0.464 5.122 4.660 -0.003 0.000 0.340 268 W C -0.672 175.834 176.519 -0.022 0.000 1.060 268 W CA -0.842 56.494 57.345 -0.015 0.000 1.218 268 W CB 0.733 30.177 29.460 -0.027 0.000 1.410 268 W HN -0.017 nan 8.180 nan 0.000 0.528 269 L N 1.775 123.121 121.223 0.205 0.000 2.313 269 L HA 1.046 5.384 4.340 -0.003 0.000 0.268 269 L C 0.609 177.519 176.870 0.067 0.000 1.010 269 L CA -0.910 53.993 54.840 0.105 0.000 0.814 269 L CB 1.825 43.923 42.059 0.065 0.000 1.304 269 L HN 0.512 nan 8.230 nan 0.000 0.441 270 G N 0.049 108.874 108.800 0.042 0.000 2.576 270 G HA2 0.544 4.502 3.960 -0.003 0.000 0.290 270 G HA3 0.544 4.502 3.960 -0.003 0.000 0.290 270 G C -3.147 171.763 174.900 0.017 0.000 1.442 270 G CA -0.636 44.476 45.100 0.020 0.000 0.792 270 G HN 0.314 nan 8.290 nan 0.000 0.491 271 P HA 0.232 nan 4.420 nan 0.000 0.272 271 P C -0.396 176.908 177.300 0.006 0.000 1.230 271 P CA -0.322 62.786 63.100 0.012 0.000 0.788 271 P CB 1.282 32.993 31.700 0.017 0.000 0.949 272 K N 0.857 121.255 120.400 -0.004 0.000 2.258 272 K HA 0.367 4.685 4.320 -0.003 0.000 0.264 272 K C -0.021 176.575 176.600 -0.006 0.000 1.007 272 K CA -0.544 55.727 56.287 -0.027 0.000 0.941 272 K CB 0.337 32.818 32.500 -0.032 0.000 0.966 272 K HN 0.546 nan 8.250 nan 0.000 0.480 273 A N 2.177 124.984 122.820 -0.021 0.000 2.407 273 A HA 0.276 4.594 4.320 -0.003 0.000 0.248 273 A C -0.034 177.584 177.584 0.057 0.000 1.082 273 A CA 0.010 52.079 52.037 0.053 0.000 0.785 273 A CB 0.147 19.227 19.000 0.132 0.000 1.020 273 A HN 0.863 nan 8.150 nan 0.000 0.489 274 T N -1.126 113.477 114.554 0.081 0.000 2.888 274 T HA 0.507 4.855 4.350 -0.003 0.000 0.288 274 T C -0.544 174.226 174.700 0.117 0.000 1.063 274 T CA -0.539 61.617 62.100 0.093 0.000 1.010 274 T CB 0.680 69.598 68.868 0.083 0.000 1.214 274 T HN 0.614 nan 8.240 nan 0.000 0.533 275 Y N 2.116 122.415 120.300 -0.002 0.000 2.496 275 Y HA 0.226 4.774 4.550 -0.003 0.000 0.334 275 Y C 0.851 176.742 175.900 -0.014 0.000 1.080 275 Y CA 0.392 58.449 58.100 -0.072 0.000 1.355 275 Y CB -0.613 37.772 38.460 -0.125 0.000 1.193 275 Y HN 0.868 nan 8.280 nan 0.000 0.523 276 H N 2.586 121.357 119.070 -0.498 0.000 2.741 276 H HA -0.181 4.373 4.556 -0.003 0.000 0.305 276 H C 1.436 176.683 175.328 -0.135 0.000 1.169 276 H CA 0.514 56.336 56.048 -0.376 0.000 1.144 276 H CB -1.380 28.095 29.762 -0.479 0.000 1.397 276 H HN 0.943 nan 8.280 nan 0.000 0.409 277 G N 0.774 109.598 108.800 0.040 0.000 2.432 277 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.219 277 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.219 277 G C 1.695 176.620 174.900 0.041 0.000 1.135 277 G CA 0.751 45.883 45.100 0.052 0.000 0.767 277 G HN 0.637 nan 8.290 nan 0.000 0.550 278 N N 0.864 119.584 118.700 0.035 0.000 2.331 278 N HA -0.017 4.722 4.740 -0.003 0.000 0.180 278 N C 1.982 177.492 175.510 -0.000 0.000 1.019 278 N CA 0.912 53.975 53.050 0.021 0.000 0.881 278 N CB -0.267 38.231 38.487 0.017 0.000 0.972 278 N HN 0.429 nan 8.380 nan 0.000 0.435 279 I N 0.467 121.025 120.570 -0.019 0.000 2.731 279 I HA -0.041 4.127 4.170 -0.003 0.000 0.260 279 I C 1.100 177.203 176.117 -0.022 0.000 1.138 279 I CA 0.744 62.015 61.300 -0.048 0.000 1.461 279 I CB 0.039 37.959 38.000 -0.132 0.000 1.128 279 I HN -0.121 nan 8.210 nan 0.000 0.438 280 D N 0.741 121.143 120.400 0.003 0.000 2.327 280 D HA 0.104 4.742 4.640 -0.003 0.000 0.205 280 D C 0.486 176.801 176.300 0.025 0.000 0.989 280 D CA 0.705 54.717 54.000 0.020 0.000 0.873 280 D CB 0.411 41.239 40.800 0.048 0.000 0.955 280 D HN 0.261 nan 8.370 nan 0.000 0.515 281 K N 0.719 121.135 120.400 0.026 0.000 2.340 281 K HA 0.508 4.826 4.320 -0.003 0.000 0.244 281 K C -2.625 173.988 176.600 0.022 0.000 0.973 281 K CA -1.814 54.489 56.287 0.027 0.000 0.828 281 K CB 1.610 34.130 32.500 0.034 0.000 1.226 281 K HN -0.248 nan 8.250 nan 0.000 0.437 282 P HA -0.028 nan 4.420 nan 0.000 0.270 282 P C -0.925 176.391 177.300 0.026 0.000 1.227 282 P CA -0.130 62.981 63.100 0.019 0.000 0.788 282 P CB 0.393 32.102 31.700 0.015 0.000 0.926 283 A N 1.429 124.265 122.820 0.026 0.000 2.425 283 A HA 0.345 4.663 4.320 -0.003 0.000 0.242 283 A C -0.126 177.483 177.584 0.042 0.000 1.077 283 A CA -0.178 51.882 52.037 0.039 0.000 0.781 283 A CB -0.045 18.977 19.000 0.036 0.000 1.020 283 A HN 0.357 nan 8.150 nan 0.000 0.494 284 V N 1.422 121.373 119.914 0.061 0.000 2.612 284 V HA 0.521 4.639 4.120 -0.003 0.000 0.301 284 V C 0.379 176.526 176.094 0.089 0.000 1.046 284 V CA -0.298 62.036 62.300 0.057 0.000 0.946 284 V CB 1.848 33.699 31.823 0.047 0.000 1.003 284 V HN 0.960 nan 8.190 nan 0.000 0.459 285 T N 2.599 117.185 114.554 0.053 0.000 2.829 285 T HA 0.355 4.703 4.350 -0.003 0.000 0.280 285 T C -0.232 174.459 174.700 -0.015 0.000 0.999 285 T CA -0.309 61.829 62.100 0.063 0.000 0.983 285 T CB 1.082 69.950 68.868 0.000 0.000 0.968 285 T HN 0.740 nan 8.240 nan 0.000 0.446 286 c N 2.668 121.225 118.600 -0.071 0.000 2.604 286 c HA 0.534 5.102 4.570 -0.003 0.000 0.396 286 c C 1.172 175.080 174.090 -0.302 0.000 1.282 286 c CA -0.496 55.699 56.329 -0.224 0.000 2.292 286 c CB -0.040 42.222 42.510 -0.413 0.000 2.633 286 c HN 0.817 nan 8.230 nan 0.000 0.620 287 T N 4.082 118.517 114.554 -0.199 0.000 2.794 287 T HA 0.360 4.708 4.350 -0.003 0.000 0.280 287 T C -2.517 172.113 174.700 -0.117 0.000 0.987 287 T CA -0.572 61.443 62.100 -0.141 0.000 0.993 287 T CB 1.259 70.098 68.868 -0.049 0.000 0.939 287 T HN 0.445 nan 8.240 nan 0.000 0.449 288 P HA 0.086 nan 4.420 nan 0.000 0.268 288 P C -0.240 177.121 177.300 0.103 0.000 1.204 288 P CA -0.455 62.703 63.100 0.096 0.000 0.768 288 P CB 0.371 32.116 31.700 0.074 0.000 0.842 289 N N 4.455 123.247 118.700 0.152 0.000 2.431 289 N HA 0.053 4.791 4.740 -0.003 0.000 0.265 289 N C -1.651 173.897 175.510 0.064 0.000 1.184 289 N CA -1.843 51.264 53.050 0.095 0.000 0.943 289 N CB 0.098 38.641 38.487 0.092 0.000 1.080 289 N HN 0.188 nan 8.380 nan 0.000 0.477 290 P HA -0.046 nan 4.420 nan 0.000 0.222 290 P C 0.129 177.445 177.300 0.027 0.000 1.147 290 P CA 1.158 64.276 63.100 0.030 0.000 0.790 290 P CB 0.321 32.034 31.700 0.022 0.000 0.780 291 Q N -0.927 118.890 119.800 0.028 0.000 2.204 291 Q HA 0.107 4.445 4.340 -0.003 0.000 0.209 291 Q C 1.831 177.844 176.000 0.022 0.000 0.861 291 Q CA -0.226 55.590 55.803 0.023 0.000 0.971 291 Q CB 0.056 28.807 28.738 0.022 0.000 1.095 291 Q HN 0.333 nan 8.270 nan 0.000 0.486 292 R N 0.148 120.662 120.500 0.024 0.000 2.075 292 R HA 0.053 4.391 4.340 -0.003 0.000 0.226 292 R C -0.045 176.255 176.300 0.000 0.000 1.114 292 R CA 0.626 56.734 56.100 0.013 0.000 0.972 292 R CB -0.304 30.008 30.300 0.018 0.000 0.869 292 R HN 0.045 nan 8.270 nan 0.000 0.437 293 N N 0.734 119.435 118.700 0.002 0.000 4.518 293 N HA -0.124 4.614 4.740 -0.003 0.000 0.343 293 N C -1.055 174.442 175.510 -0.021 0.000 2.025 293 N CA 0.690 53.737 53.050 -0.005 0.000 2.870 293 N CB -0.535 37.951 38.487 -0.003 0.000 0.383 293 N HN 0.216 nan 8.380 nan 0.000 0.733 294 D N 0.316 120.706 120.400 -0.017 0.000 2.348 294 D HA -0.043 4.595 4.640 -0.003 0.000 0.216 294 D C 1.687 177.967 176.300 -0.034 0.000 0.970 294 D CA 1.625 55.609 54.000 -0.026 0.000 0.889 294 D CB 0.020 40.810 40.800 -0.016 0.000 0.912 294 D HN 0.568 nan 8.370 nan 0.000 0.524 295 S N -1.062 114.625 115.700 -0.023 0.000 2.496 295 S HA 0.036 4.504 4.470 -0.003 0.000 0.224 295 S C 0.805 175.381 174.600 -0.039 0.000 0.996 295 S CA -0.212 57.978 58.200 -0.016 0.000 0.927 295 S CB 0.309 63.514 63.200 0.007 0.000 0.774 295 S HN -0.074 nan 8.310 nan 0.000 0.524 296 V N 5.028 124.901 119.914 -0.069 0.000 2.357 296 V HA 0.412 4.530 4.120 -0.003 0.000 0.284 296 V C -2.292 173.671 176.094 -0.218 0.000 1.018 296 V CA -2.299 59.925 62.300 -0.128 0.000 0.841 296 V CB 1.275 33.062 31.823 -0.061 0.000 0.991 296 V HN 0.247 nan 8.190 nan 0.000 0.437 297 P HA 0.101 nan 4.420 nan 0.000 0.266 297 P C 0.171 177.306 177.300 -0.276 0.000 1.195 297 P CA 0.165 63.045 63.100 -0.367 0.000 0.768 297 P CB 0.613 31.970 31.700 -0.573 0.000 0.838 298 T N 0.190 114.631 114.554 -0.188 0.000 2.788 298 T HA 0.092 4.440 4.350 -0.003 0.000 0.287 298 T C 1.314 175.923 174.700 -0.153 0.000 1.007 298 T CA -0.736 61.276 62.100 -0.147 0.000 1.005 298 T CB 0.322 69.124 68.868 -0.110 0.000 1.012 298 T HN 0.210 nan 8.240 nan 0.000 0.530 299 L N 1.171 122.317 121.223 -0.129 0.000 2.083 299 L HA 0.096 4.434 4.340 -0.003 0.000 0.209 299 L C 2.721 179.522 176.870 -0.116 0.000 1.083 299 L CA 2.277 57.046 54.840 -0.118 0.000 0.752 299 L CB -1.482 40.509 42.059 -0.114 0.000 0.899 299 L HN 0.920 nan 8.230 nan 0.000 0.433 300 A N -1.346 121.407 122.820 -0.112 0.000 1.972 300 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 300 A C 2.182 179.707 177.584 -0.099 0.000 1.169 300 A CA 1.727 53.704 52.037 -0.100 0.000 0.635 300 A CB -0.448 18.499 19.000 -0.089 0.000 0.810 300 A HN 0.663 nan 8.150 nan 0.000 0.446 301 Q N -1.011 118.722 119.800 -0.112 0.000 2.062 301 Q HA -0.020 4.319 4.340 -0.003 0.000 0.196 301 Q C 2.219 178.144 176.000 -0.125 0.000 0.967 301 Q CA 1.374 57.108 55.803 -0.115 0.000 0.832 301 Q CB -0.248 28.410 28.738 -0.133 0.000 0.899 301 Q HN 0.675 nan 8.270 nan 0.000 0.442 302 M N 0.056 119.569 119.600 -0.145 0.000 2.108 302 M HA -0.179 4.299 4.480 -0.003 0.000 0.261 302 M C 2.153 178.392 176.300 -0.101 0.000 1.066 302 M CA 1.404 56.632 55.300 -0.120 0.000 1.107 302 M CB -0.547 31.989 32.600 -0.107 0.000 1.356 302 M HN 0.218 nan 8.290 nan 0.000 0.406 303 T N 0.018 114.509 114.554 -0.105 0.000 2.652 303 T HA -0.191 4.157 4.350 -0.003 0.000 0.267 303 T C 1.334 175.955 174.700 -0.133 0.000 1.039 303 T CA 1.910 63.943 62.100 -0.111 0.000 1.153 303 T CB -0.437 68.372 68.868 -0.099 0.000 0.863 303 T HN 0.357 nan 8.240 nan 0.000 0.428 304 D N 0.592 120.923 120.400 -0.115 0.000 2.104 304 D HA -0.098 4.540 4.640 -0.003 0.000 0.194 304 D C 2.256 178.476 176.300 -0.133 0.000 0.994 304 D CA 0.980 54.913 54.000 -0.112 0.000 0.830 304 D CB 0.061 40.811 40.800 -0.082 0.000 0.959 304 D HN 0.149 nan 8.370 nan 0.000 0.452 305 K N 0.520 120.850 120.400 -0.117 0.000 2.057 305 K HA -0.003 4.316 4.320 -0.003 0.000 0.206 305 K C 2.139 178.647 176.600 -0.152 0.000 1.050 305 K CA 1.051 57.272 56.287 -0.110 0.000 0.935 305 K CB -0.916 31.538 32.500 -0.076 0.000 0.715 305 K HN 0.154 nan 8.250 nan 0.000 0.439 306 A N 1.987 124.708 122.820 -0.164 0.000 1.873 306 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 306 A C 2.387 179.744 177.584 -0.378 0.000 1.193 306 A CA 1.668 53.574 52.037 -0.219 0.000 0.629 306 A CB -0.781 18.107 19.000 -0.186 0.000 0.826 306 A HN 0.230 nan 8.150 nan 0.000 0.447 307 I N -0.727 119.590 120.570 -0.421 0.000 2.226 307 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 307 I C 2.620 178.401 176.117 -0.560 0.000 1.100 307 I CA 1.745 62.648 61.300 -0.661 0.000 1.374 307 I CB -0.377 37.270 38.000 -0.588 0.000 1.057 307 I HN 0.576 nan 8.210 nan 0.000 0.413 308 E N 1.557 121.563 120.200 -0.323 0.000 2.031 308 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 308 E C 2.382 178.864 176.600 -0.195 0.000 0.994 308 E CA 1.409 57.689 56.400 -0.200 0.000 0.800 308 E CB -0.033 29.593 29.700 -0.124 0.000 0.752 308 E HN 0.443 nan 8.360 nan 0.000 0.447 309 L N 0.565 121.667 121.223 -0.202 0.000 1.994 309 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 309 L C 2.789 179.526 176.870 -0.221 0.000 1.071 309 L CA 0.996 55.736 54.840 -0.167 0.000 0.745 309 L CB -0.563 41.413 42.059 -0.138 0.000 0.892 309 L HN 0.242 nan 8.230 nan 0.000 0.431 310 L N -0.058 120.937 121.223 -0.381 0.000 2.131 310 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 310 L C 2.582 179.209 176.870 -0.404 0.000 1.092 310 L CA 1.394 55.946 54.840 -0.480 0.000 0.759 310 L CB -0.612 40.889 42.059 -0.930 0.000 0.903 310 L HN 0.386 nan 8.230 nan 0.000 0.435 311 S N -1.418 114.044 115.700 -0.397 0.000 2.603 311 S HA 0.011 4.480 4.470 -0.003 0.000 0.220 311 S C 1.592 176.230 174.600 0.063 0.000 0.967 311 S CA -0.015 58.181 58.200 -0.007 0.000 0.920 311 S CB -0.136 63.111 63.200 0.078 0.000 0.773 311 S HN 0.323 nan 8.310 nan 0.000 0.529 312 K N 1.877 122.272 120.400 -0.008 0.000 2.296 312 K HA 0.096 4.414 4.320 -0.003 0.000 0.200 312 K C 0.580 177.206 176.600 0.044 0.000 1.048 312 K CA 0.052 56.351 56.287 0.020 0.000 0.966 312 K CB -0.457 32.037 32.500 -0.009 0.000 0.754 312 K HN 0.418 nan 8.250 nan 0.000 0.466 313 N N 2.694 121.427 118.700 0.055 0.000 2.438 313 N HA -0.070 4.668 4.740 -0.003 0.000 0.267 313 N C 0.720 176.294 175.510 0.107 0.000 1.222 313 N CA 0.382 53.478 53.050 0.076 0.000 0.930 313 N CB 0.924 39.466 38.487 0.090 0.000 1.083 313 N HN 0.009 nan 8.380 nan 0.000 0.476 314 E N 2.988 123.235 120.200 0.079 0.000 2.118 314 E HA -0.194 4.155 4.350 -0.003 0.000 0.195 314 E C 1.053 177.702 176.600 0.081 0.000 0.992 314 E CA 0.984 57.430 56.400 0.077 0.000 0.804 314 E CB 0.212 29.944 29.700 0.054 0.000 0.741 314 E HN 0.553 nan 8.360 nan 0.000 0.458 315 K N 0.110 120.557 120.400 0.079 0.000 2.097 315 K HA -0.044 4.274 4.320 -0.003 0.000 0.205 315 K C 1.012 177.660 176.600 0.080 0.000 1.050 315 K CA 1.064 57.392 56.287 0.068 0.000 0.938 315 K CB 0.053 32.590 32.500 0.061 0.000 0.718 315 K HN 0.238 nan 8.250 nan 0.000 0.442 316 G N -0.285 108.591 108.800 0.127 0.000 2.353 316 G HA2 0.149 4.107 3.960 -0.003 0.000 0.424 316 G HA3 0.149 4.107 3.960 -0.003 0.000 0.424 316 G C -1.284 173.753 174.900 0.229 0.000 1.320 316 G CA -0.475 44.701 45.100 0.127 0.000 0.995 316 G HN 0.170 nan 8.290 nan 0.000 0.580 317 F N -1.944 118.059 119.950 0.088 0.000 2.686 317 F HA 0.874 5.399 4.527 -0.003 0.000 0.311 317 F C -1.451 174.433 175.800 0.141 0.000 1.128 317 F CA -2.018 56.037 58.000 0.092 0.000 0.946 317 F CB 1.652 40.670 39.000 0.030 0.000 1.336 317 F HN 0.927 nan 8.300 nan 0.000 0.457 318 F N 3.645 123.752 119.950 0.262 0.000 2.507 318 F HA 0.821 5.346 4.527 -0.003 0.000 0.325 318 F C -2.134 173.836 175.800 0.283 0.000 1.116 318 F CA -1.258 56.837 58.000 0.159 0.000 0.930 318 F CB 1.834 40.887 39.000 0.088 0.000 1.146 318 F HN 0.721 nan 8.300 nan 0.000 0.447 319 L N 5.866 126.746 121.223 -0.573 0.000 2.410 319 L HA 0.501 4.839 4.340 -0.003 0.000 0.270 319 L C -1.443 174.989 176.870 -0.729 0.000 0.983 319 L CA -0.297 54.291 54.840 -0.420 0.000 0.822 319 L CB 1.983 44.029 42.059 -0.022 0.000 1.285 319 L HN 0.780 nan 8.230 nan 0.000 0.409 320 Q N 3.664 123.180 119.800 -0.473 0.000 2.316 320 Q HA 0.750 5.088 4.340 -0.003 0.000 0.264 320 Q C -1.945 173.992 176.000 -0.105 0.000 0.987 320 Q CA -0.701 54.956 55.803 -0.244 0.000 0.852 320 Q CB 2.015 30.765 28.738 0.020 0.000 1.287 320 Q HN 0.611 nan 8.270 nan 0.000 0.448 321 V N 3.743 123.598 119.914 -0.100 0.000 2.540 321 V HA 0.426 4.544 4.120 -0.003 0.000 0.302 321 V C -0.768 175.291 176.094 -0.058 0.000 1.035 321 V CA -0.664 61.593 62.300 -0.073 0.000 0.873 321 V CB 1.757 33.523 31.823 -0.095 0.000 0.992 321 V HN 0.832 nan 8.190 nan 0.000 0.428 322 E N 2.915 123.098 120.200 -0.029 0.000 2.191 322 E HA 0.535 4.883 4.350 -0.003 0.000 0.263 322 E C -0.004 176.574 176.600 -0.037 0.000 0.881 322 E CA -0.634 55.754 56.400 -0.020 0.000 0.757 322 E CB 1.880 31.602 29.700 0.036 0.000 1.147 322 E HN 0.847 nan 8.360 nan 0.000 0.414 323 G N 3.164 111.925 108.800 -0.064 0.000 2.915 323 G HA2 0.354 4.312 3.960 -0.003 0.000 0.298 323 G HA3 0.354 4.312 3.960 -0.003 0.000 0.298 323 G C 0.590 175.459 174.900 -0.051 0.000 0.837 323 G CA 0.287 45.339 45.100 -0.080 0.000 1.752 323 G HN 0.548 nan 8.290 nan 0.000 0.526 324 A N 1.793 124.600 122.820 -0.022 0.000 1.930 324 A HA 0.106 4.425 4.320 -0.003 0.000 0.215 324 A C 2.319 179.918 177.584 0.025 0.000 1.176 324 A CA 1.371 53.417 52.037 0.014 0.000 0.632 324 A CB 0.065 19.086 19.000 0.035 0.000 0.819 324 A HN 0.465 nan 8.150 nan 0.000 0.445 325 S N 0.000 115.702 115.700 0.004 0.000 2.593 325 S HA 0.158 4.626 4.470 -0.003 0.000 0.217 325 S C 1.424 176.022 174.600 -0.003 0.000 0.966 325 S CA 0.034 58.243 58.200 0.016 0.000 0.914 325 S CB -0.438 62.765 63.200 0.004 0.000 0.776 325 S HN 0.520 nan 8.310 nan 0.000 0.523 326 I N 1.790 122.342 120.570 -0.030 0.000 2.127 326 I HA -0.270 3.898 4.170 -0.003 0.000 0.241 326 I C 2.444 178.544 176.117 -0.029 0.000 1.075 326 I CA 1.727 62.998 61.300 -0.049 0.000 1.334 326 I CB -0.470 37.489 38.000 -0.068 0.000 1.040 326 I HN 0.279 nan 8.210 nan 0.000 0.405 327 D N 1.057 121.477 120.400 0.034 0.000 2.106 327 D HA -0.228 4.411 4.640 -0.003 0.000 0.191 327 D C 2.161 178.576 176.300 0.191 0.000 0.997 327 D CA 1.756 55.839 54.000 0.138 0.000 0.834 327 D CB 0.075 41.002 40.800 0.212 0.000 0.956 327 D HN 0.203 nan 8.370 nan 0.000 0.448 328 K N -0.520 120.002 120.400 0.203 0.000 2.057 328 K HA -0.140 4.179 4.320 -0.003 0.000 0.207 328 K C 2.354 179.047 176.600 0.155 0.000 1.049 328 K CA 1.029 57.461 56.287 0.242 0.000 0.931 328 K CB -0.081 32.506 32.500 0.145 0.000 0.714 328 K HN 0.235 nan 8.250 nan 0.000 0.440 329 Q N 0.831 120.664 119.800 0.055 0.000 2.172 329 Q HA -0.132 4.206 4.340 -0.003 0.000 0.200 329 Q C 1.751 177.720 176.000 -0.052 0.000 0.964 329 Q CA 1.105 56.910 55.803 0.002 0.000 0.855 329 Q CB -0.222 28.510 28.738 -0.011 0.000 0.918 329 Q HN 0.326 nan 8.270 nan 0.000 0.444 330 D N 0.070 120.402 120.400 -0.113 0.000 2.117 330 D HA -0.173 4.466 4.640 -0.003 0.000 0.197 330 D C 1.719 177.908 176.300 -0.185 0.000 0.987 330 D CA 0.920 54.776 54.000 -0.241 0.000 0.829 330 D CB 0.154 40.496 40.800 -0.763 0.000 0.961 330 D HN 0.290 nan 8.370 nan 0.000 0.460 331 H N 0.052 119.122 119.070 -0.000 0.000 2.352 331 H HA -0.039 4.516 4.556 -0.003 0.000 0.299 331 H C 1.782 177.111 175.328 0.001 0.000 1.097 331 H CA 1.453 57.596 56.048 0.158 0.000 1.311 331 H CB -0.222 29.657 29.762 0.194 0.000 1.377 331 H HN 0.166 nan 8.280 nan 0.000 0.504 332 A N 0.285 123.157 122.820 0.086 0.000 2.206 332 A HA 0.333 4.651 4.320 -0.003 0.000 0.211 332 A C 1.532 178.998 177.584 -0.197 0.000 1.158 332 A CA 0.951 52.971 52.037 -0.028 0.000 0.761 332 A CB -0.329 18.663 19.000 -0.014 0.000 0.801 332 A HN 0.479 nan 8.150 nan 0.000 0.473 333 A N -0.414 122.133 122.820 -0.455 0.000 2.846 333 A HA -0.178 4.140 4.320 -0.003 0.000 0.287 333 A C 0.179 177.387 177.584 -0.626 0.000 1.469 333 A CA 0.815 52.190 52.037 -1.102 0.000 0.757 333 A CB -2.436 16.113 19.000 -0.750 0.000 1.033 333 A HN 0.623 nan 8.150 nan 0.000 0.516 334 N N -0.329 118.179 118.700 -0.321 0.000 2.706 334 N HA 0.393 5.131 4.740 -0.003 0.000 0.240 334 N C -1.820 173.692 175.510 0.003 0.000 1.039 334 N CA -1.649 51.337 53.050 -0.106 0.000 0.888 334 N CB 1.153 39.607 38.487 -0.054 0.000 1.128 334 N HN 0.070 nan 8.380 nan 0.000 0.512 335 P HA -0.118 nan 4.420 nan 0.000 0.216 335 P C 1.269 178.588 177.300 0.032 0.000 1.157 335 P CA 1.162 64.334 63.100 0.121 0.000 0.880 335 P CB 0.382 32.157 31.700 0.125 0.000 0.791 336 c N -1.359 117.253 118.600 0.019 0.000 2.446 336 c HA 0.015 4.583 4.570 -0.003 0.000 0.277 336 c C 2.960 177.132 174.090 0.137 0.000 1.275 336 c CA 1.454 57.822 56.329 0.064 0.000 1.727 336 c CB -1.956 40.590 42.510 0.059 0.000 2.010 336 c HN 0.310 nan 8.230 nan 0.000 0.486 337 G N -0.870 107.972 108.800 0.071 0.000 2.422 337 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.218 337 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.218 337 G C 1.604 176.489 174.900 -0.025 0.000 1.140 337 G CA 0.686 45.805 45.100 0.032 0.000 0.775 337 G HN 0.656 nan 8.290 nan 0.000 0.545 338 Q N -0.236 119.556 119.800 -0.013 0.000 2.046 338 Q HA -0.009 4.329 4.340 -0.003 0.000 0.200 338 Q C 2.526 178.484 176.000 -0.070 0.000 0.975 338 Q CA 0.951 56.734 55.803 -0.033 0.000 0.836 338 Q CB -0.152 28.594 28.738 0.013 0.000 0.896 338 Q HN 0.537 nan 8.270 nan 0.000 0.428 339 I N 0.064 120.600 120.570 -0.056 0.000 2.286 339 I HA -0.147 4.022 4.170 -0.003 0.000 0.245 339 I C 2.325 178.245 176.117 -0.330 0.000 1.104 339 I CA 0.961 62.214 61.300 -0.078 0.000 1.397 339 I CB -0.510 37.495 38.000 0.009 0.000 1.072 339 I HN 0.336 nan 8.210 nan 0.000 0.417 340 G N 0.439 108.917 108.800 -0.536 0.000 2.442 340 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.219 340 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.219 340 G C 1.507 176.007 174.900 -0.667 0.000 1.141 340 G CA 0.697 45.091 45.100 -1.176 0.000 0.763 340 G HN 0.267 nan 8.290 nan 0.000 0.554 341 E N 0.354 120.332 120.200 -0.369 0.000 2.208 341 E HA -0.023 4.325 4.350 -0.003 0.000 0.193 341 E C 2.750 179.195 176.600 -0.258 0.000 0.988 341 E CA 1.001 57.245 56.400 -0.261 0.000 0.828 341 E CB -0.632 28.972 29.700 -0.161 0.000 0.763 341 E HN 0.385 nan 8.360 nan 0.000 0.478 342 T N 0.592 114.993 114.554 -0.255 0.000 2.857 342 T HA -0.038 4.310 4.350 -0.003 0.000 0.266 342 T C 2.142 176.607 174.700 -0.391 0.000 1.048 342 T CA 0.741 62.679 62.100 -0.271 0.000 1.139 342 T CB -0.155 68.612 68.868 -0.169 0.000 0.874 342 T HN -0.044 nan 8.240 nan 0.000 0.455 343 V N 2.165 121.864 119.914 -0.359 0.000 2.287 343 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 343 V C 2.451 178.358 176.094 -0.312 0.000 1.053 343 V CA 2.200 64.309 62.300 -0.318 0.000 1.027 343 V CB -0.686 30.930 31.823 -0.346 0.000 0.646 343 V HN 0.513 nan 8.190 nan 0.000 0.447 344 D N -0.314 119.891 120.400 -0.325 0.000 2.116 344 D HA -0.227 4.411 4.640 -0.003 0.000 0.193 344 D C 1.982 178.147 176.300 -0.225 0.000 0.998 344 D CA 1.628 55.478 54.000 -0.250 0.000 0.836 344 D CB -0.176 40.475 40.800 -0.249 0.000 0.951 344 D HN 0.289 nan 8.370 nan 0.000 0.449 345 L N 0.530 121.602 121.223 -0.251 0.000 2.046 345 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 345 L C 1.773 178.482 176.870 -0.269 0.000 1.077 345 L CA 2.146 56.844 54.840 -0.236 0.000 0.747 345 L CB -0.878 41.037 42.059 -0.240 0.000 0.896 345 L HN 0.093 nan 8.230 nan 0.000 0.432 346 D N -0.708 119.468 120.400 -0.373 0.000 2.158 346 D HA -0.258 4.380 4.640 -0.003 0.000 0.197 346 D C 1.964 178.122 176.300 -0.237 0.000 0.995 346 D CA 1.661 55.421 54.000 -0.399 0.000 0.846 346 D CB -0.001 40.432 40.800 -0.612 0.000 0.941 346 D HN 0.551 nan 8.370 nan 0.000 0.456 347 E N -0.413 119.675 120.200 -0.186 0.000 2.110 347 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 347 E C 2.105 178.636 176.600 -0.115 0.000 0.988 347 E CA 0.959 57.284 56.400 -0.124 0.000 0.804 347 E CB -0.138 29.499 29.700 -0.104 0.000 0.745 347 E HN 0.409 nan 8.360 nan 0.000 0.458 348 A N 0.657 123.399 122.820 -0.131 0.000 1.897 348 A HA -0.105 4.213 4.320 -0.003 0.000 0.215 348 A C 2.444 179.964 177.584 -0.106 0.000 1.181 348 A CA 0.886 52.855 52.037 -0.113 0.000 0.620 348 A CB -0.451 18.476 19.000 -0.122 0.000 0.821 348 A HN 0.113 nan 8.150 nan 0.000 0.443 349 V N 0.053 119.888 119.914 -0.132 0.000 2.407 349 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 349 V C 2.611 178.645 176.094 -0.099 0.000 1.055 349 V CA 2.174 64.402 62.300 -0.121 0.000 1.049 349 V CB -0.931 30.796 31.823 -0.159 0.000 0.662 349 V HN 0.620 nan 8.190 nan 0.000 0.455 350 Q N -0.481 119.255 119.800 -0.106 0.000 2.061 350 Q HA -0.216 4.123 4.340 -0.003 0.000 0.204 350 Q C 2.600 178.572 176.000 -0.047 0.000 0.984 350 Q CA 1.477 57.231 55.803 -0.081 0.000 0.846 350 Q CB -0.217 28.477 28.738 -0.074 0.000 0.902 350 Q HN 0.484 nan 8.270 nan 0.000 0.421 351 R N 0.272 120.748 120.500 -0.041 0.000 2.083 351 R HA -0.117 4.221 4.340 -0.003 0.000 0.237 351 R C 2.153 178.473 176.300 0.033 0.000 1.137 351 R CA 1.475 57.569 56.100 -0.011 0.000 0.951 351 R CB -1.190 29.090 30.300 -0.033 0.000 0.851 351 R HN 0.307 nan 8.270 nan 0.000 0.434 352 A N 1.216 124.047 122.820 0.018 0.000 1.902 352 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 352 A C 2.469 180.117 177.584 0.108 0.000 1.181 352 A CA 1.198 53.282 52.037 0.077 0.000 0.623 352 A CB -0.629 18.386 19.000 0.025 0.000 0.818 352 A HN 0.204 nan 8.150 nan 0.000 0.443 353 L N -1.004 120.223 121.223 0.007 0.000 2.083 353 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 353 L C 2.656 179.494 176.870 -0.053 0.000 1.083 353 L CA 1.579 56.374 54.840 -0.075 0.000 0.752 353 L CB -0.494 41.468 42.059 -0.162 0.000 0.899 353 L HN 0.533 nan 8.230 nan 0.000 0.433 354 E N -0.194 120.005 120.200 -0.002 0.000 2.033 354 E HA -0.303 4.045 4.350 -0.003 0.000 0.199 354 E C 2.024 178.665 176.600 0.069 0.000 1.011 354 E CA 2.019 58.432 56.400 0.021 0.000 0.815 354 E CB -0.202 29.524 29.700 0.044 0.000 0.755 354 E HN 0.359 nan 8.360 nan 0.000 0.451 355 F N 1.108 121.063 119.950 0.008 0.000 2.046 355 F HA -0.230 4.295 4.527 -0.003 0.000 0.297 355 F C 2.118 177.955 175.800 0.062 0.000 1.123 355 F CA 1.842 59.868 58.000 0.044 0.000 1.199 355 F CB -0.650 38.393 39.000 0.073 0.000 0.972 355 F HN 0.019 nan 8.300 nan 0.000 0.474 356 A N 0.584 123.419 122.820 0.025 0.000 1.908 356 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 356 A C 2.131 179.719 177.584 0.006 0.000 1.181 356 A CA 2.346 54.365 52.037 -0.030 0.000 0.627 356 A CB -0.919 18.220 19.000 0.231 0.000 0.818 356 A HN 0.581 nan 8.150 nan 0.000 0.445 357 K N 0.102 120.506 120.400 0.007 0.000 2.103 357 K HA -0.046 4.272 4.320 -0.003 0.000 0.204 357 K C 1.753 178.332 176.600 -0.034 0.000 1.052 357 K CA 1.876 58.181 56.287 0.030 0.000 0.945 357 K CB -0.230 32.213 32.500 -0.095 0.000 0.722 357 K HN 0.412 nan 8.250 nan 0.000 0.443 358 K N 0.469 120.809 120.400 -0.100 0.000 2.025 358 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 358 K C 2.196 178.686 176.600 -0.183 0.000 1.049 358 K CA 1.374 57.592 56.287 -0.115 0.000 0.933 358 K CB -0.103 32.335 32.500 -0.103 0.000 0.714 358 K HN 0.223 nan 8.250 nan 0.000 0.438 359 E N 0.223 120.203 120.200 -0.366 0.000 2.274 359 E HA -0.120 4.228 4.350 -0.003 0.000 0.194 359 E C 1.154 177.632 176.600 -0.204 0.000 0.996 359 E CA 1.026 57.199 56.400 -0.378 0.000 0.840 359 E CB 0.180 29.386 29.700 -0.823 0.000 0.772 359 E HN 0.465 nan 8.360 nan 0.000 0.491 360 G N 1.164 109.882 108.800 -0.137 0.000 2.189 360 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.267 360 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.267 360 G C 0.649 175.493 174.900 -0.094 0.000 0.975 360 G CA 0.615 45.665 45.100 -0.082 0.000 0.644 360 G HN 0.376 nan 8.290 nan 0.000 0.537 361 N N -0.002 118.635 118.700 -0.105 0.000 2.390 361 N HA 0.125 4.864 4.740 -0.003 0.000 0.259 361 N C -0.617 174.847 175.510 -0.075 0.000 1.395 361 N CA 0.173 53.175 53.050 -0.081 0.000 0.852 361 N CB 1.160 39.613 38.487 -0.057 0.000 1.371 361 N HN 0.245 nan 8.380 nan 0.000 0.491 362 T N 1.603 116.113 114.554 -0.073 0.000 2.770 362 T HA 0.306 4.654 4.350 -0.003 0.000 0.283 362 T C -0.273 174.415 174.700 -0.020 0.000 0.988 362 T CA -0.408 61.672 62.100 -0.034 0.000 0.957 362 T CB 1.893 70.794 68.868 0.054 0.000 0.930 362 T HN 0.015 nan 8.240 nan 0.000 0.443 363 L N 5.775 126.982 121.223 -0.027 0.000 2.281 363 L HA 0.568 4.906 4.340 -0.003 0.000 0.285 363 L C -0.788 176.096 176.870 0.023 0.000 1.074 363 L CA -0.070 54.762 54.840 -0.014 0.000 0.817 363 L CB 0.466 42.524 42.059 -0.001 0.000 1.168 363 L HN 0.406 nan 8.230 nan 0.000 0.434 364 V N 7.106 127.065 119.914 0.075 0.000 2.459 364 V HA 0.512 4.630 4.120 -0.003 0.000 0.295 364 V C 0.026 176.139 176.094 0.031 0.000 1.029 364 V CA -0.429 61.913 62.300 0.071 0.000 0.874 364 V CB 1.601 33.509 31.823 0.142 0.000 0.985 364 V HN 0.637 nan 8.190 nan 0.000 0.438 365 I N 4.687 125.239 120.570 -0.030 0.000 2.498 365 I HA 0.562 4.730 4.170 -0.003 0.000 0.290 365 I C -0.921 175.124 176.117 -0.120 0.000 1.032 365 I CA -0.796 60.460 61.300 -0.072 0.000 1.073 365 I CB 2.316 40.264 38.000 -0.088 0.000 1.251 365 I HN 0.261 nan 8.210 nan 0.000 0.426 366 V N 4.946 124.781 119.914 -0.131 0.000 2.443 366 V HA 0.655 4.773 4.120 -0.003 0.000 0.293 366 V C -0.170 175.806 176.094 -0.198 0.000 1.021 366 V CA -0.199 62.006 62.300 -0.159 0.000 0.848 366 V CB 1.724 33.470 31.823 -0.129 0.000 0.998 366 V HN 0.886 nan 8.190 nan 0.000 0.424 367 T N 3.073 117.482 114.554 -0.242 0.000 2.645 367 T HA 0.862 5.211 4.350 -0.003 0.000 0.300 367 T C -1.429 173.138 174.700 -0.222 0.000 1.210 367 T CA 0.307 62.246 62.100 -0.267 0.000 1.034 367 T CB 1.961 70.570 68.868 -0.432 0.000 1.537 367 T HN 1.026 nan 8.240 nan 0.000 0.492 368 A N 0.619 123.342 122.820 -0.161 0.000 2.454 368 A HA 0.650 4.969 4.320 -0.003 0.000 0.302 368 A C 0.507 178.062 177.584 -0.049 0.000 1.079 368 A CA -0.068 51.886 52.037 -0.138 0.000 0.731 368 A CB 1.339 20.259 19.000 -0.132 0.000 1.299 368 A HN 0.878 nan 8.150 nan 0.000 0.413 369 D N -0.083 120.250 120.400 -0.111 0.000 2.234 369 D HA 0.074 4.712 4.640 -0.003 0.000 0.205 369 D C 0.414 176.567 176.300 -0.246 0.000 0.962 369 D CA 1.910 55.941 54.000 0.052 0.000 0.855 369 D CB -0.294 40.636 40.800 0.217 0.000 0.951 369 D HN 0.811 nan 8.370 nan 0.000 0.500 370 H N -3.077 115.828 119.070 -0.276 0.000 2.935 370 H HA 0.694 5.248 4.556 -0.003 0.000 0.297 370 H C -1.159 174.007 175.328 -0.271 0.000 1.423 370 H CA -0.878 54.770 56.048 -0.666 0.000 1.161 370 H CB 0.579 30.042 29.762 -0.499 0.000 1.841 370 H HN 0.059 nan 8.280 nan 0.000 0.506 371 A N 0.491 123.363 122.820 0.087 0.000 2.267 371 A HA 0.555 4.873 4.320 -0.003 0.000 0.271 371 A C -0.237 177.526 177.584 0.297 0.000 1.131 371 A CA 0.293 52.449 52.037 0.199 0.000 0.818 371 A CB 0.302 19.451 19.000 0.249 0.000 1.118 371 A HN 0.874 nan 8.150 nan 0.000 0.501 372 H N -2.535 116.621 119.070 0.143 0.000 4.158 372 H HA 0.633 5.187 4.556 -0.003 0.000 0.401 372 H C 0.900 176.294 175.328 0.110 0.000 1.523 372 H CA 0.410 56.539 56.048 0.135 0.000 1.010 372 H CB 0.947 30.756 29.762 0.080 0.000 1.283 372 H HN 0.587 nan 8.280 nan 0.000 0.771 373 A N 0.194 123.277 122.820 0.438 0.000 1.973 373 A HA 0.161 4.480 4.320 -0.003 0.000 0.210 373 A C 0.536 178.142 177.584 0.038 0.000 1.200 373 A CA 0.767 52.963 52.037 0.265 0.000 0.707 373 A CB -0.640 18.599 19.000 0.399 0.000 0.862 373 A HN 0.523 nan 8.150 nan 0.000 0.461 374 S N 0.705 116.335 115.700 -0.116 0.000 2.552 374 S HA 0.367 4.836 4.470 -0.003 0.000 0.289 374 S C -0.322 174.150 174.600 -0.213 0.000 1.304 374 S CA -0.189 57.753 58.200 -0.429 0.000 1.063 374 S CB 0.461 63.406 63.200 -0.425 0.000 0.848 374 S HN 0.497 nan 8.310 nan 0.000 0.499 375 Q N 1.398 121.058 119.800 -0.233 0.000 2.394 375 Q HA 0.525 4.864 4.340 -0.003 0.000 0.273 375 Q C -1.015 174.923 176.000 -0.104 0.000 1.089 375 Q CA -0.677 55.061 55.803 -0.108 0.000 0.812 375 Q CB 2.243 30.943 28.738 -0.063 0.000 1.353 375 Q HN 0.723 nan 8.270 nan 0.000 0.438 376 I N 2.688 123.229 120.570 -0.049 0.000 2.312 376 I HA 0.229 4.397 4.170 -0.003 0.000 0.291 376 I C -0.038 176.070 176.117 -0.015 0.000 1.031 376 I CA -0.543 60.742 61.300 -0.026 0.000 1.293 376 I CB 0.724 38.723 38.000 -0.001 0.000 1.403 376 I HN 0.300 nan 8.210 nan 0.000 0.484 377 V N 3.266 123.173 119.914 -0.013 0.000 3.103 377 V HA 0.845 4.963 4.120 -0.003 0.000 0.318 377 V C 0.411 176.506 176.094 0.002 0.000 1.114 377 V CA -1.139 61.159 62.300 -0.004 0.000 1.020 377 V CB 1.499 33.319 31.823 -0.004 0.000 1.085 377 V HN 0.722 nan 8.190 nan 0.000 0.446 378 A N 2.224 125.046 122.820 0.003 0.000 2.483 378 A HA 0.473 4.791 4.320 -0.003 0.000 0.238 378 A C -0.811 176.775 177.584 0.002 0.000 1.070 378 A CA -0.598 51.440 52.037 0.003 0.000 0.770 378 A CB -0.386 18.615 19.000 0.001 0.000 1.008 378 A HN 0.868 nan 8.150 nan 0.000 0.497 379 P HA -0.182 nan 4.420 nan 0.000 0.219 379 P C 0.440 177.736 177.300 -0.006 0.000 1.146 379 P CA 1.653 64.754 63.100 0.002 0.000 0.808 379 P CB 0.001 31.703 31.700 0.003 0.000 0.779 380 D N -1.540 118.853 120.400 -0.011 0.000 2.340 380 D HA -0.007 4.631 4.640 -0.003 0.000 0.217 380 D C -0.025 176.258 176.300 -0.030 0.000 1.081 380 D CA 0.020 54.005 54.000 -0.024 0.000 0.842 380 D CB -1.038 39.748 40.800 -0.022 0.000 0.934 380 D HN -0.034 nan 8.370 nan 0.000 0.511 381 T N 1.127 115.672 114.554 -0.015 0.000 2.934 381 T HA 0.043 4.391 4.350 -0.003 0.000 0.306 381 T C 0.165 174.856 174.700 -0.015 0.000 1.042 381 T CA 0.237 62.332 62.100 -0.007 0.000 1.145 381 T CB 0.793 69.665 68.868 0.008 0.000 0.982 381 T HN -0.028 nan 8.240 nan 0.000 0.544 382 K N 2.383 122.778 120.400 -0.010 0.000 2.347 382 K HA 0.588 4.906 4.320 -0.003 0.000 0.262 382 K C -0.370 176.299 176.600 0.114 0.000 1.052 382 K CA -0.182 56.111 56.287 0.010 0.000 0.946 382 K CB 0.917 33.392 32.500 -0.043 0.000 1.220 382 K HN 0.699 nan 8.250 nan 0.000 0.450 383 A N 3.530 126.433 122.820 0.138 0.000 2.337 383 A HA 0.564 4.882 4.320 -0.003 0.000 0.331 383 A C -1.788 175.858 177.584 0.103 0.000 1.137 383 A CA -1.363 50.733 52.037 0.099 0.000 0.807 383 A CB 0.630 19.670 19.000 0.068 0.000 1.250 383 A HN 0.594 nan 8.150 nan 0.000 0.468 384 P HA 0.034 nan 4.420 nan 0.000 0.229 384 P C 0.857 178.285 177.300 0.213 0.000 1.160 384 P CA 1.392 64.608 63.100 0.193 0.000 0.777 384 P CB 0.331 32.108 31.700 0.128 0.000 0.814 385 G N 0.196 109.094 108.800 0.163 0.000 3.019 385 G HA2 0.536 4.494 3.960 -0.003 0.000 0.152 385 G HA3 0.536 4.494 3.960 -0.003 0.000 0.152 385 G C -0.703 174.307 174.900 0.183 0.000 1.320 385 G CA -0.668 44.535 45.100 0.172 0.000 1.013 385 G HN 0.040 nan 8.290 nan 0.000 0.593 386 L N 1.353 122.691 121.223 0.191 0.000 2.275 386 L HA 0.520 4.858 4.340 -0.003 0.000 0.288 386 L C 0.304 177.311 176.870 0.228 0.000 1.046 386 L CA -0.546 54.409 54.840 0.191 0.000 0.805 386 L CB 1.411 43.570 42.059 0.166 0.000 1.193 386 L HN 0.676 nan 8.230 nan 0.000 0.426 387 T N 0.338 114.987 114.554 0.158 0.000 2.901 387 T HA 0.646 4.994 4.350 -0.003 0.000 0.293 387 T C -0.889 173.886 174.700 0.125 0.000 1.084 387 T CA -0.872 61.310 62.100 0.137 0.000 1.008 387 T CB 2.644 71.556 68.868 0.073 0.000 1.170 387 T HN 0.606 nan 8.240 nan 0.000 0.509 388 Q N -0.196 119.671 119.800 0.112 0.000 2.352 388 Q HA 0.598 4.936 4.340 -0.003 0.000 0.270 388 Q C -1.994 174.053 176.000 0.078 0.000 1.006 388 Q CA -0.896 54.964 55.803 0.095 0.000 0.880 388 Q CB 2.096 30.905 28.738 0.118 0.000 1.392 388 Q HN 1.179 nan 8.270 nan 0.000 0.401 389 A N 3.574 126.433 122.820 0.064 0.000 2.292 389 A HA 0.754 5.072 4.320 -0.003 0.000 0.319 389 A C -1.337 176.294 177.584 0.079 0.000 1.206 389 A CA -0.352 51.722 52.037 0.061 0.000 0.835 389 A CB 0.440 19.465 19.000 0.043 0.000 1.164 389 A HN 0.557 nan 8.150 nan 0.000 0.505 390 L N 1.819 123.107 121.223 0.109 0.000 2.354 390 L HA 0.394 4.732 4.340 -0.003 0.000 0.269 390 L C -0.075 176.889 176.870 0.157 0.000 1.005 390 L CA -0.380 54.563 54.840 0.171 0.000 0.819 390 L CB 2.087 44.308 42.059 0.269 0.000 1.311 390 L HN 0.740 nan 8.230 nan 0.000 0.423 391 N N 0.204 118.993 118.700 0.149 0.000 2.420 391 N HA 0.389 5.127 4.740 -0.003 0.000 0.249 391 N C -0.393 175.056 175.510 -0.101 0.000 1.033 391 N CA -0.373 52.696 53.050 0.031 0.000 0.944 391 N CB 0.955 39.441 38.487 -0.000 0.000 1.113 391 N HN 0.735 nan 8.380 nan 0.000 0.502 392 T N -0.967 113.499 114.554 -0.147 0.000 2.847 392 T HA 0.171 4.519 4.350 -0.003 0.000 0.279 392 T C 1.298 175.802 174.700 -0.326 0.000 0.984 392 T CA -0.659 61.232 62.100 -0.348 0.000 0.988 392 T CB 1.238 70.019 68.868 -0.144 0.000 1.040 392 T HN 0.333 nan 8.240 nan 0.000 0.528 393 K N 0.251 120.436 120.400 -0.359 0.000 2.218 393 K HA -0.161 4.157 4.320 -0.003 0.000 0.205 393 K C 1.351 177.869 176.600 -0.136 0.000 1.046 393 K CA 1.785 57.940 56.287 -0.221 0.000 0.933 393 K CB -0.630 31.763 32.500 -0.178 0.000 0.728 393 K HN 0.614 nan 8.250 nan 0.000 0.454 394 D N -0.554 119.776 120.400 -0.116 0.000 2.363 394 D HA 0.028 4.666 4.640 -0.003 0.000 0.220 394 D C 0.877 177.138 176.300 -0.065 0.000 0.994 394 D CA 1.141 55.096 54.000 -0.075 0.000 0.890 394 D CB 0.110 40.876 40.800 -0.057 0.000 0.906 394 D HN 0.486 nan 8.370 nan 0.000 0.530 395 G N 0.507 109.260 108.800 -0.078 0.000 2.147 395 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.244 395 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.244 395 G C 0.336 175.210 174.900 -0.042 0.000 1.005 395 G CA 0.359 45.424 45.100 -0.058 0.000 0.713 395 G HN 0.656 nan 8.290 nan 0.000 0.515 396 A N -1.345 121.450 122.820 -0.042 0.000 2.387 396 A HA 1.025 5.343 4.320 -0.003 0.000 0.298 396 A C 0.220 177.797 177.584 -0.012 0.000 1.165 396 A CA -0.059 51.964 52.037 -0.023 0.000 0.814 396 A CB 1.859 20.847 19.000 -0.020 0.000 1.357 396 A HN 1.853 nan 8.150 nan 0.000 0.443 397 V N -1.244 118.672 119.914 0.003 0.000 2.547 397 V HA 0.799 4.918 4.120 -0.003 0.000 0.299 397 V C -0.264 175.848 176.094 0.030 0.000 1.040 397 V CA -0.656 61.657 62.300 0.022 0.000 0.913 397 V CB 1.291 33.128 31.823 0.023 0.000 0.992 397 V HN 1.016 nan 8.190 nan 0.000 0.449 398 M N 4.775 124.408 119.600 0.056 0.000 2.383 398 M HA 0.748 5.226 4.480 -0.003 0.000 0.325 398 M C -1.707 174.629 176.300 0.061 0.000 1.092 398 M CA -0.592 54.743 55.300 0.059 0.000 0.961 398 M CB 2.046 34.697 32.600 0.086 0.000 1.672 398 M HN 0.666 nan 8.290 nan 0.000 0.438 399 V N 5.714 125.652 119.914 0.040 0.000 2.459 399 V HA 0.522 4.640 4.120 -0.003 0.000 0.295 399 V C -0.387 175.716 176.094 0.015 0.000 1.029 399 V CA -0.554 61.767 62.300 0.035 0.000 0.874 399 V CB 1.951 33.788 31.823 0.024 0.000 0.985 399 V HN 0.950 nan 8.190 nan 0.000 0.438 400 M N 3.097 122.704 119.600 0.012 0.000 2.508 400 M HA 0.565 5.043 4.480 -0.003 0.000 0.327 400 M C -0.328 175.915 176.300 -0.094 0.000 1.160 400 M CA -0.176 55.084 55.300 -0.065 0.000 0.980 400 M CB 2.213 34.776 32.600 -0.061 0.000 1.693 400 M HN 0.644 nan 8.290 nan 0.000 0.452 401 S N 1.532 117.091 115.700 -0.236 0.000 2.526 401 S HA 0.698 5.166 4.470 -0.003 0.000 0.293 401 S C -1.953 172.417 174.600 -0.384 0.000 1.092 401 S CA -0.496 57.608 58.200 -0.160 0.000 0.980 401 S CB 0.862 64.027 63.200 -0.058 0.000 1.048 401 S HN 0.525 nan 8.310 nan 0.000 0.483 402 Y N 1.749 122.080 120.300 0.052 0.000 2.332 402 Y HA 0.568 5.116 4.550 -0.003 0.000 0.326 402 Y C 0.947 176.889 175.900 0.070 0.000 0.978 402 Y CA -0.668 57.469 58.100 0.062 0.000 1.205 402 Y CB 2.193 40.689 38.460 0.060 0.000 1.131 402 Y HN 0.839 nan 8.280 nan 0.000 0.462 403 G N 1.659 110.562 108.800 0.172 0.000 4.658 403 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.279 403 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.279 403 G C 0.069 175.038 174.900 0.116 0.000 0.997 403 G CA -0.439 44.741 45.100 0.134 0.000 0.765 403 G HN 0.568 nan 8.290 nan 0.000 0.442 404 N N -0.306 118.475 118.700 0.135 0.000 2.214 404 N HA 0.216 4.954 4.740 -0.003 0.000 0.214 404 N C -0.036 175.533 175.510 0.098 0.000 1.132 404 N CA -0.190 52.925 53.050 0.109 0.000 0.856 404 N CB 0.892 39.449 38.487 0.117 0.000 1.020 404 N HN 0.079 nan 8.380 nan 0.000 0.509 405 S N -0.796 114.966 115.700 0.102 0.000 2.537 405 S HA 0.315 4.784 4.470 -0.003 0.000 0.271 405 S C -0.538 174.102 174.600 0.067 0.000 1.148 405 S CA -0.560 57.686 58.200 0.078 0.000 0.868 405 S CB 1.271 64.522 63.200 0.085 0.000 1.115 405 S HN 0.127 nan 8.310 nan 0.000 0.461 406 E N 1.122 121.348 120.200 0.043 0.000 2.452 406 E HA 0.157 4.505 4.350 -0.003 0.000 0.197 406 E C 0.319 176.930 176.600 0.019 0.000 1.022 406 E CA 0.182 56.598 56.400 0.026 0.000 0.890 406 E CB 0.439 30.146 29.700 0.011 0.000 0.918 406 E HN 0.637 nan 8.360 nan 0.000 0.496 407 E N 0.877 121.091 120.200 0.023 0.000 3.099 407 E HA -0.030 4.319 4.350 -0.003 0.000 0.259 407 E C 0.753 177.364 176.600 0.019 0.000 1.274 407 E CA 0.015 56.423 56.400 0.014 0.000 1.111 407 E CB 0.410 30.116 29.700 0.009 0.000 1.327 407 E HN 0.019 nan 8.360 nan 0.000 0.652 408 D N 0.100 120.504 120.400 0.007 0.000 2.126 408 D HA -0.141 4.497 4.640 -0.003 0.000 0.190 408 D C 0.368 176.679 176.300 0.017 0.000 1.001 408 D CA 1.336 55.337 54.000 0.001 0.000 0.841 408 D CB -0.356 40.433 40.800 -0.018 0.000 0.949 408 D HN 0.053 nan 8.370 nan 0.000 0.446 409 S N -0.543 115.178 115.700 0.035 0.000 2.664 409 S HA 0.366 4.835 4.470 -0.003 0.000 0.304 409 S C -0.244 174.475 174.600 0.198 0.000 1.099 409 S CA -0.937 57.329 58.200 0.110 0.000 1.003 409 S CB 1.891 65.112 63.200 0.035 0.000 1.092 409 S HN 0.085 nan 8.310 nan 0.000 0.525 410 Q N 1.718 121.705 119.800 0.311 0.000 2.259 410 Q HA 0.365 4.704 4.340 -0.003 0.000 0.249 410 Q C -0.104 176.147 176.000 0.418 0.000 0.914 410 Q CA -0.014 55.980 55.803 0.319 0.000 0.904 410 Q CB 0.839 29.774 28.738 0.328 0.000 1.213 410 Q HN 0.624 nan 8.270 nan 0.000 0.428 411 E N 0.883 121.240 120.200 0.262 0.000 2.292 411 E HA 0.240 4.588 4.350 -0.003 0.000 0.258 411 E C -0.439 176.166 176.600 0.008 0.000 1.115 411 E CA -0.515 55.959 56.400 0.124 0.000 0.929 411 E CB 0.701 30.424 29.700 0.039 0.000 1.161 411 E HN 0.486 nan 8.360 nan 0.000 0.453 412 H N -0.506 118.394 119.070 -0.283 0.000 2.544 412 H HA 0.302 4.856 4.556 -0.003 0.000 0.365 412 H C -0.068 175.216 175.328 -0.073 0.000 1.268 412 H CA -0.742 55.085 56.048 -0.369 0.000 1.400 412 H CB 0.929 30.386 29.762 -0.508 0.000 1.538 412 H HN 0.433 nan 8.280 nan 0.000 0.597 413 T N -2.144 112.523 114.554 0.189 0.000 2.906 413 T HA 0.367 4.715 4.350 -0.003 0.000 0.295 413 T C 0.968 175.831 174.700 0.272 0.000 1.061 413 T CA -0.718 61.496 62.100 0.190 0.000 1.000 413 T CB 1.672 70.646 68.868 0.176 0.000 1.103 413 T HN 0.705 nan 8.240 nan 0.000 0.486 414 G N 0.382 109.331 108.800 0.250 0.000 3.088 414 G HA2 0.240 4.199 3.960 -0.003 0.000 0.212 414 G HA3 0.240 4.199 3.960 -0.003 0.000 0.212 414 G C 0.563 175.601 174.900 0.230 0.000 1.173 414 G CA -0.146 45.135 45.100 0.301 0.000 0.779 414 G HN 0.864 nan 8.290 nan 0.000 0.540 415 S N 0.455 116.295 115.700 0.233 0.000 2.568 415 S HA 0.171 4.639 4.470 -0.003 0.000 0.282 415 S C 0.959 175.714 174.600 0.258 0.000 1.338 415 S CA -0.481 57.829 58.200 0.182 0.000 1.045 415 S CB 0.401 63.700 63.200 0.165 0.000 0.873 415 S HN 0.625 nan 8.310 nan 0.000 0.516 416 Q N 2.454 122.350 119.800 0.160 0.000 2.454 416 Q HA 0.467 4.805 4.340 -0.003 0.000 0.247 416 Q C -0.507 175.658 176.000 0.275 0.000 1.028 416 Q CA -0.428 55.501 55.803 0.210 0.000 0.910 416 Q CB 0.203 29.030 28.738 0.148 0.000 1.276 416 Q HN 0.564 nan 8.270 nan 0.000 0.489 417 L N -2.656 118.767 121.223 0.334 0.000 2.600 417 L HA 0.568 4.907 4.340 -0.003 0.000 0.257 417 L C -0.585 176.385 176.870 0.168 0.000 1.048 417 L CA -1.351 53.632 54.840 0.237 0.000 0.869 417 L CB 1.525 43.729 42.059 0.242 0.000 1.482 417 L HN 0.724 nan 8.230 nan 0.000 0.408 418 R N 0.841 121.380 120.500 0.066 0.000 2.585 418 R HA 0.515 4.853 4.340 -0.003 0.000 0.275 418 R C -1.016 175.191 176.300 -0.155 0.000 1.018 418 R CA 0.114 56.204 56.100 -0.016 0.000 1.072 418 R CB 0.307 30.602 30.300 -0.009 0.000 0.953 418 R HN 0.832 nan 8.270 nan 0.000 0.419 419 I N 2.956 123.396 120.570 -0.217 0.000 2.533 419 I HA 0.567 4.736 4.170 -0.003 0.000 0.290 419 I C -1.433 174.587 176.117 -0.161 0.000 1.056 419 I CA -0.428 60.670 61.300 -0.337 0.000 1.057 419 I CB 1.919 39.558 38.000 -0.601 0.000 1.240 419 I HN 0.794 nan 8.210 nan 0.000 0.423 420 A N 5.629 128.371 122.820 -0.130 0.000 2.454 420 A HA 1.007 5.326 4.320 -0.003 0.000 0.302 420 A C -1.303 176.258 177.584 -0.040 0.000 1.079 420 A CA -0.174 51.828 52.037 -0.057 0.000 0.731 420 A CB 1.789 20.770 19.000 -0.032 0.000 1.299 420 A HN 1.096 nan 8.150 nan 0.000 0.413 421 A N 0.062 122.887 122.820 0.007 0.000 2.593 421 A HA 0.821 5.139 4.320 -0.003 0.000 0.290 421 A C -1.811 175.839 177.584 0.109 0.000 1.126 421 A CA -0.428 51.630 52.037 0.034 0.000 0.695 421 A CB 1.215 20.216 19.000 0.003 0.000 1.290 421 A HN 1.989 nan 8.150 nan 0.000 0.414 422 Y N -0.109 120.179 120.300 -0.020 0.000 2.441 422 Y HA 0.590 5.138 4.550 -0.003 0.000 0.334 422 Y C 0.124 176.015 175.900 -0.015 0.000 1.061 422 Y CA 0.535 58.626 58.100 -0.015 0.000 1.032 422 Y CB 1.584 40.036 38.460 -0.012 0.000 1.266 422 Y HN 2.326 nan 8.280 nan 0.000 0.441 423 G N 4.790 113.115 108.800 -0.792 0.000 2.373 423 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.634 423 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.634 423 G C -3.230 171.489 174.900 -0.302 0.000 1.267 423 G CA -0.876 43.861 45.100 -0.604 0.000 1.008 423 G HN 0.530 nan 8.290 nan 0.000 0.497 424 P HA 0.159 nan 4.420 nan 0.000 0.264 424 P C 0.266 177.544 177.300 -0.037 0.000 1.193 424 P CA 1.123 64.133 63.100 -0.149 0.000 0.763 424 P CB 0.008 31.672 31.700 -0.060 0.000 0.810 425 H N 0.840 119.864 119.070 -0.077 0.000 3.415 425 H HA -0.195 4.359 4.556 -0.003 0.000 0.213 425 H C 1.328 176.630 175.328 -0.043 0.000 1.091 425 H CA 0.996 57.015 56.048 -0.049 0.000 1.182 425 H CB -1.904 27.836 29.762 -0.037 0.000 1.160 425 H HN 0.600 nan 8.280 nan 0.000 0.319 426 A N 0.892 123.707 122.820 -0.008 0.000 2.019 426 A HA 0.142 4.461 4.320 -0.003 0.000 0.219 426 A C 2.558 180.142 177.584 -0.000 0.000 1.164 426 A CA 1.797 53.827 52.037 -0.011 0.000 0.644 426 A CB -0.532 18.436 19.000 -0.053 0.000 0.805 426 A HN 0.574 nan 8.150 nan 0.000 0.449 427 A N 0.687 123.499 122.820 -0.013 0.000 2.042 427 A HA -0.230 4.089 4.320 -0.003 0.000 0.222 427 A C 1.675 179.275 177.584 0.027 0.000 1.167 427 A CA 1.702 53.739 52.037 -0.000 0.000 0.649 427 A CB -0.645 18.346 19.000 -0.015 0.000 0.809 427 A HN 0.591 nan 8.150 nan 0.000 0.457 428 N N -0.022 118.707 118.700 0.048 0.000 2.571 428 N HA -0.055 4.683 4.740 -0.003 0.000 0.189 428 N C 1.354 176.904 175.510 0.065 0.000 1.154 428 N CA 1.325 54.415 53.050 0.067 0.000 0.907 428 N CB 0.207 38.749 38.487 0.091 0.000 0.977 428 N HN 0.612 nan 8.380 nan 0.000 0.449 429 V N -2.800 117.139 119.914 0.043 0.000 3.621 429 V HA 0.222 4.340 4.120 -0.003 0.000 0.285 429 V C 0.771 176.884 176.094 0.032 0.000 1.346 429 V CA -0.093 62.225 62.300 0.031 0.000 1.104 429 V CB -0.158 31.657 31.823 -0.013 0.000 0.913 429 V HN -0.239 nan 8.190 nan 0.000 0.432 430 V N 2.198 122.134 119.914 0.035 0.000 2.686 430 V HA 0.814 4.932 4.120 -0.003 0.000 0.295 430 V C 1.249 177.371 176.094 0.047 0.000 1.057 430 V CA 0.699 63.019 62.300 0.034 0.000 1.012 430 V CB 0.134 31.972 31.823 0.026 0.000 1.006 430 V HN 0.992 nan 8.190 nan 0.000 0.477 431 G N 2.900 111.728 108.800 0.048 0.000 2.584 431 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.229 431 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.229 431 G C -0.885 174.061 174.900 0.075 0.000 1.320 431 G CA 0.037 45.169 45.100 0.055 0.000 0.891 431 G HN 1.081 nan 8.290 nan 0.000 0.573 432 L N 1.797 123.068 121.223 0.081 0.000 2.275 432 L HA 0.755 5.093 4.340 -0.003 0.000 0.288 432 L C 1.071 178.015 176.870 0.123 0.000 1.046 432 L CA 0.911 55.814 54.840 0.106 0.000 0.805 432 L CB 1.120 43.233 42.059 0.091 0.000 1.193 432 L HN 1.453 nan 8.230 nan 0.000 0.426 433 T N 0.309 114.966 114.554 0.173 0.000 2.831 433 T HA 0.619 4.967 4.350 -0.003 0.000 0.287 433 T C -0.897 173.927 174.700 0.207 0.000 1.070 433 T CA -0.841 61.371 62.100 0.187 0.000 1.010 433 T CB 1.559 70.552 68.868 0.209 0.000 1.264 433 T HN 0.535 nan 8.240 nan 0.000 0.532 434 D N -1.200 119.301 120.400 0.169 0.000 2.299 434 D HA 0.297 4.936 4.640 -0.003 0.000 0.243 434 D C 1.135 177.471 176.300 0.060 0.000 0.982 434 D CA -0.662 53.383 54.000 0.074 0.000 0.924 434 D CB 2.145 42.978 40.800 0.056 0.000 1.238 434 D HN 0.668 nan 8.370 nan 0.000 0.484 435 Q N 0.291 119.973 119.800 -0.197 0.000 2.181 435 Q HA -0.167 4.171 4.340 -0.003 0.000 0.205 435 Q C 1.409 177.504 176.000 0.158 0.000 0.980 435 Q CA 2.082 57.797 55.803 -0.148 0.000 0.862 435 Q CB 0.007 28.571 28.738 -0.290 0.000 0.905 435 Q HN 0.741 nan 8.270 nan 0.000 0.429 436 T N -1.969 112.648 114.554 0.105 0.000 2.915 436 T HA -0.112 4.236 4.350 -0.003 0.000 0.269 436 T C 1.195 176.132 174.700 0.394 0.000 1.071 436 T CA 1.137 63.362 62.100 0.208 0.000 1.132 436 T CB -0.167 68.773 68.868 0.120 0.000 0.878 436 T HN 0.245 nan 8.240 nan 0.000 0.479 437 D N 1.025 121.611 120.400 0.310 0.000 2.178 437 D HA -0.019 4.619 4.640 -0.003 0.000 0.202 437 D C 1.969 178.476 176.300 0.345 0.000 0.974 437 D CA 0.562 54.761 54.000 0.331 0.000 0.841 437 D CB -0.166 40.768 40.800 0.223 0.000 0.953 437 D HN 0.260 nan 8.370 nan 0.000 0.478 438 L N 0.615 122.046 121.223 0.346 0.000 2.079 438 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 438 L C 1.997 179.023 176.870 0.260 0.000 1.081 438 L CA 1.251 56.267 54.840 0.295 0.000 0.752 438 L CB -0.833 41.437 42.059 0.353 0.000 0.896 438 L HN -0.072 nan 8.230 nan 0.000 0.433 439 F N -0.727 119.324 119.950 0.168 0.000 2.046 439 F HA -0.295 4.230 4.527 -0.003 0.000 0.297 439 F C 2.166 177.900 175.800 -0.110 0.000 1.123 439 F CA 1.908 59.908 58.000 -0.001 0.000 1.199 439 F CB -0.752 38.170 39.000 -0.130 0.000 0.972 439 F HN 0.132 nan 8.300 nan 0.000 0.474 440 Y N 0.524 120.821 120.300 -0.005 0.000 2.181 440 Y HA -0.207 4.341 4.550 -0.003 0.000 0.288 440 Y C 2.706 178.523 175.900 -0.138 0.000 1.146 440 Y CA 1.961 59.990 58.100 -0.119 0.000 1.164 440 Y CB -1.312 37.190 38.460 0.070 0.000 0.982 440 Y HN 0.044 nan 8.280 nan 0.000 0.515 441 T N 0.147 114.750 114.554 0.082 0.000 2.720 441 T HA -0.241 4.107 4.350 -0.003 0.000 0.268 441 T C 1.904 176.546 174.700 -0.097 0.000 1.037 441 T CA 1.832 63.939 62.100 0.012 0.000 1.144 441 T CB -0.342 68.569 68.868 0.071 0.000 0.864 441 T HN 0.312 nan 8.240 nan 0.000 0.444 442 M N 0.384 119.913 119.600 -0.119 0.000 2.200 442 M HA -0.008 4.470 4.480 -0.003 0.000 0.265 442 M C 2.435 178.589 176.300 -0.243 0.000 1.066 442 M CA 1.303 56.523 55.300 -0.134 0.000 1.127 442 M CB -0.324 32.242 32.600 -0.056 0.000 1.379 442 M HN 0.113 nan 8.290 nan 0.000 0.420 443 K N 0.846 121.001 120.400 -0.410 0.000 2.026 443 K HA -0.113 4.206 4.320 -0.003 0.000 0.208 443 K C 2.022 178.462 176.600 -0.266 0.000 1.048 443 K CA 1.522 57.552 56.287 -0.428 0.000 0.929 443 K CB -0.074 32.004 32.500 -0.704 0.000 0.713 443 K HN 0.258 nan 8.250 nan 0.000 0.439 444 A N 0.915 123.596 122.820 -0.232 0.000 1.930 444 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 444 A C 2.279 179.654 177.584 -0.347 0.000 1.175 444 A CA 1.754 53.666 52.037 -0.208 0.000 0.627 444 A CB -0.713 18.194 19.000 -0.154 0.000 0.815 444 A HN 0.470 nan 8.150 nan 0.000 0.443 445 A N -0.708 121.845 122.820 -0.446 0.000 1.877 445 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 445 A C 1.955 179.384 177.584 -0.258 0.000 1.186 445 A CA 1.750 53.435 52.037 -0.587 0.000 0.620 445 A CB -0.494 18.322 19.000 -0.307 0.000 0.822 445 A HN 0.408 nan 8.150 nan 0.000 0.443 446 L N -1.155 119.964 121.223 -0.173 0.000 2.313 446 L HA 0.166 4.504 4.340 -0.003 0.000 0.214 446 L C 1.779 178.596 176.870 -0.088 0.000 1.119 446 L CA 1.364 56.144 54.840 -0.099 0.000 0.809 446 L CB -0.944 41.064 42.059 -0.085 0.000 0.933 446 L HN 0.743 nan 8.230 nan 0.000 0.449 447 G N -0.611 108.119 108.800 -0.116 0.000 2.160 447 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.244 447 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.244 447 G C 0.009 174.870 174.900 -0.066 0.000 1.022 447 G CA -0.047 45.005 45.100 -0.080 0.000 0.741 447 G HN 0.128 nan 8.290 nan 0.000 0.508 448 L N 0.300 121.468 121.223 -0.091 0.000 2.462 448 L HA 0.446 4.784 4.340 -0.003 0.000 0.272 448 L C 0.964 177.802 176.870 -0.055 0.000 1.166 448 L CA 0.629 55.424 54.840 -0.075 0.000 0.880 448 L CB 0.536 42.528 42.059 -0.112 0.000 1.142 448 L HN 0.319 nan 8.230 nan 0.000 0.473 449 K N 0.000 120.384 120.400 -0.027 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 449 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543