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 3moh_1_A DATA FIRST_RESID 12 DATA SEQUENCE SAKVIQGSLD SLPQEVRKFV EGNAQLCQPE YIHICDGSEE EYGRLLAHMQ DATA SEQUENCE EEGVIRKLKK YDNCWLALTD PRDVARIESK TVIITQEQRD TVPIPKSGQS DATA SEQUENCE QLGRWMSEED FEKAFNARFP GCMKGRTMYV IPFSMGPLGS PLAKIGIELT DATA SEQUENCE DSPYVVASMR IMTRMGTSVL EALGDGEFIK CLHSVGCPLP LKKPLVNNWA DATA SEQUENCE CNPELTLIAH LPDRREIISF GSGYGGNSLL GKKCFALRIA SRLAKEEGWL DATA SEQUENCE AEHMLILGIT NPEGKKKYLA AAFPSACGKT NLAMMNPTLP GWKVECVGDD DATA SEQUENCE IAWMKFDAQG NLRAINPENG FFGVAPGTSV KTNPNAIKTI QKNTIFTNVA DATA SEQUENCE ETSDGGVYWE GIDEPLAPGV TITSWKNKEW RPQDEEPCAH PNSRFCTPAS DATA SEQUENCE QCPIIDPAWE SPEGVPIEGI IFGGRRPAGV PLVYEALSWQ HGVFVGAAMR DATA SEQUENCE SEATXXXXXX XKVIMHDPFA MRPFFGYNFG KYLAHWLSMA HRPAAKLPKI DATA SEQUENCE FHVNWFRKDK NGKFLWPGFG ENSRVLEWMF GRIEGEDSAK LTPIGYVPKE DATA SEQUENCE DALNLKGLGD VNVEELFGIS KEFWEKEVEE IDKYLEDQVN ADLPYEIERE DATA SEQUENCE LRALKQRISQ M 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.608 174.600 0.014 0.000 1.055 12 S CA 0.000 58.206 58.200 0.009 0.000 1.107 12 S CB 0.000 63.204 63.200 0.006 0.000 0.593 13 A N 1.465 124.296 122.820 0.019 0.000 2.032 13 A HA -0.093 4.216 4.320 -0.018 0.000 0.221 13 A C 1.539 179.156 177.584 0.054 0.000 1.165 13 A CA 1.665 53.719 52.037 0.028 0.000 0.645 13 A CB -0.383 18.633 19.000 0.027 0.000 0.807 13 A HN 0.477 nan 8.150 nan 0.000 0.453 14 K N -0.646 119.793 120.400 0.064 0.000 2.372 14 K HA 0.261 4.570 4.320 -0.018 0.000 0.200 14 K C -0.625 176.046 176.600 0.119 0.000 1.022 14 K CA -0.210 56.157 56.287 0.133 0.000 1.125 14 K CB 0.738 33.296 32.500 0.096 0.000 0.855 14 K HN 0.233 nan 8.250 nan 0.000 0.524 15 V N 3.105 123.042 119.914 0.038 0.000 2.432 15 V HA 0.086 4.195 4.120 -0.018 0.000 0.271 15 V C 1.112 177.168 176.094 -0.063 0.000 1.046 15 V CA -0.049 62.246 62.300 -0.007 0.000 0.945 15 V CB 0.776 32.586 31.823 -0.021 0.000 0.992 15 V HN 0.261 nan 8.190 nan 0.000 0.471 16 I N 1.618 122.121 120.570 -0.112 0.000 4.057 16 I HA 0.427 4.586 4.170 -0.018 0.000 0.334 16 I C 0.543 176.536 176.117 -0.207 0.000 1.308 16 I CA 0.288 61.472 61.300 -0.194 0.000 1.125 16 I CB 0.361 38.168 38.000 -0.323 0.000 1.034 16 I HN 0.630 nan 8.210 nan 0.000 0.401 17 Q N 1.390 121.041 119.800 -0.249 0.000 2.295 17 Q HA 0.526 4.855 4.340 -0.018 0.000 0.268 17 Q C -0.157 175.714 176.000 -0.215 0.000 1.010 17 Q CA 0.123 55.740 55.803 -0.311 0.000 0.856 17 Q CB 2.100 30.431 28.738 -0.680 0.000 1.349 17 Q HN 0.503 nan 8.270 nan 0.000 0.412 18 G N 1.810 110.529 108.800 -0.136 0.000 2.527 18 G HA2 -0.131 3.818 3.960 -0.018 0.000 0.227 18 G HA3 -0.131 3.818 3.960 -0.018 0.000 0.227 18 G C -0.849 174.017 174.900 -0.057 0.000 1.291 18 G CA -0.207 44.844 45.100 -0.081 0.000 0.904 18 G HN 1.119 nan 8.290 nan 0.000 0.577 19 S N -1.519 114.159 115.700 -0.037 0.000 2.562 19 S HA 0.564 5.023 4.470 -0.018 0.000 0.274 19 S C 1.120 175.713 174.600 -0.013 0.000 1.160 19 S CA 0.266 58.452 58.200 -0.024 0.000 0.933 19 S CB 1.239 64.427 63.200 -0.020 0.000 1.100 19 S HN 1.067 nan 8.310 nan 0.000 0.468 20 L N 2.592 123.811 121.223 -0.007 0.000 2.017 20 L HA -0.048 4.281 4.340 -0.018 0.000 0.208 20 L C 1.780 178.653 176.870 0.004 0.000 1.073 20 L CA 1.228 56.070 54.840 0.003 0.000 0.745 20 L CB -0.405 41.659 42.059 0.008 0.000 0.894 20 L HN 0.645 nan 8.230 nan 0.000 0.432 21 D N -0.757 119.644 120.400 0.002 0.000 2.271 21 D HA -0.199 4.430 4.640 -0.018 0.000 0.207 21 D C 2.313 178.613 176.300 0.000 0.000 0.983 21 D CA 1.460 55.462 54.000 0.002 0.000 0.878 21 D CB 0.036 40.836 40.800 -0.000 0.000 0.920 21 D HN 0.186 nan 8.370 nan 0.000 0.479 22 S N -0.890 114.807 115.700 -0.004 0.000 2.421 22 S HA 0.060 4.519 4.470 -0.018 0.000 0.224 22 S C 0.977 175.572 174.600 -0.008 0.000 1.035 22 S CA -0.235 57.961 58.200 -0.007 0.000 0.953 22 S CB -0.005 63.188 63.200 -0.011 0.000 0.810 22 S HN 0.090 nan 8.310 nan 0.000 0.497 23 L N 2.644 123.863 121.223 -0.008 0.000 2.529 23 L HA 0.153 4.482 4.340 -0.018 0.000 0.287 23 L C -2.174 174.689 176.870 -0.012 0.000 1.241 23 L CA -1.357 53.473 54.840 -0.016 0.000 0.857 23 L CB -0.487 41.568 42.059 -0.008 0.000 1.113 23 L HN 0.169 nan 8.230 nan 0.000 0.504 24 P HA -0.012 nan 4.420 nan 0.000 0.269 24 P C 0.062 177.373 177.300 0.020 0.000 1.209 24 P CA -0.236 62.859 63.100 -0.008 0.000 0.776 24 P CB 0.649 32.332 31.700 -0.028 0.000 0.876 25 Q N 2.381 122.206 119.800 0.042 0.000 2.077 25 Q HA -0.261 4.068 4.340 -0.018 0.000 0.206 25 Q C 1.563 177.625 176.000 0.103 0.000 0.989 25 Q CA 2.052 57.892 55.803 0.061 0.000 0.853 25 Q CB -0.573 28.197 28.738 0.053 0.000 0.907 25 Q HN 0.358 nan 8.270 nan 0.000 0.418 26 E N -0.675 119.613 120.200 0.146 0.000 2.153 26 E HA -0.114 4.225 4.350 -0.018 0.000 0.194 26 E C 2.073 178.885 176.600 0.354 0.000 0.988 26 E CA 1.246 57.800 56.400 0.258 0.000 0.811 26 E CB -0.251 29.647 29.700 0.331 0.000 0.746 26 E HN 0.315 nan 8.360 nan 0.000 0.466 27 V N 1.109 121.108 119.914 0.142 0.000 2.358 27 V HA -0.195 3.914 4.120 -0.018 0.000 0.246 27 V C 2.563 178.745 176.094 0.147 0.000 1.047 27 V CA 1.599 63.899 62.300 -0.000 0.000 1.035 27 V CB -0.508 31.147 31.823 -0.279 0.000 0.658 27 V HN 0.175 nan 8.190 nan 0.000 0.452 28 R N 0.328 120.886 120.500 0.097 0.000 2.103 28 R HA -0.212 4.117 4.340 -0.018 0.000 0.242 28 R C 2.425 178.798 176.300 0.122 0.000 1.142 28 R CA 1.840 57.992 56.100 0.088 0.000 0.960 28 R CB -0.161 30.175 30.300 0.059 0.000 0.858 28 R HN 0.498 nan 8.270 nan 0.000 0.439 29 K N -0.597 119.900 120.400 0.162 0.000 2.057 29 K HA -0.173 4.136 4.320 -0.018 0.000 0.207 29 K C 1.961 178.696 176.600 0.224 0.000 1.049 29 K CA 1.455 57.840 56.287 0.164 0.000 0.931 29 K CB -0.344 32.250 32.500 0.157 0.000 0.714 29 K HN 0.114 nan 8.250 nan 0.000 0.440 30 F N 1.930 121.966 119.950 0.144 0.000 2.069 30 F HA -0.234 4.281 4.527 -0.019 0.000 0.298 30 F C 1.991 177.866 175.800 0.125 0.000 1.113 30 F CA 1.181 59.278 58.000 0.162 0.000 1.214 30 F CB -0.553 38.620 39.000 0.289 0.000 0.978 30 F HN -0.284 nan 8.300 nan 0.000 0.474 31 V N 0.444 120.358 119.914 0.001 0.000 2.261 31 V HA -0.300 3.809 4.120 -0.018 0.000 0.246 31 V C 2.417 178.464 176.094 -0.079 0.000 1.047 31 V CA 2.408 64.636 62.300 -0.120 0.000 1.015 31 V CB -0.719 31.101 31.823 -0.005 0.000 0.642 31 V HN 0.347 nan 8.190 nan 0.000 0.446 32 E N -0.051 120.146 120.200 -0.005 0.000 2.072 32 E HA -0.109 4.230 4.350 -0.018 0.000 0.190 32 E C 2.323 178.925 176.600 0.004 0.000 0.982 32 E CA 1.028 57.430 56.400 0.004 0.000 0.803 32 E CB -0.487 29.228 29.700 0.025 0.000 0.755 32 E HN 0.636 nan 8.360 nan 0.000 0.453 33 G N 1.806 110.619 108.800 0.022 0.000 2.491 33 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.218 33 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.218 33 G C 1.473 176.378 174.900 0.008 0.000 1.180 33 G CA 0.882 46.002 45.100 0.033 0.000 0.774 33 G HN 0.163 nan 8.290 nan 0.000 0.562 34 N N 0.994 119.660 118.700 -0.056 0.000 2.331 34 N HA 0.000 4.729 4.740 -0.018 0.000 0.180 34 N C 2.536 178.021 175.510 -0.042 0.000 1.019 34 N CA 0.965 53.973 53.050 -0.070 0.000 0.881 34 N CB -0.271 38.088 38.487 -0.213 0.000 0.972 34 N HN 0.319 nan 8.380 nan 0.000 0.435 35 A N 1.460 124.250 122.820 -0.050 0.000 1.908 35 A HA -0.233 4.076 4.320 -0.018 0.000 0.218 35 A C 2.189 179.767 177.584 -0.009 0.000 1.181 35 A CA 1.614 53.636 52.037 -0.026 0.000 0.627 35 A CB -0.757 18.229 19.000 -0.023 0.000 0.818 35 A HN 0.403 nan 8.150 nan 0.000 0.445 36 Q N -0.861 118.938 119.800 -0.001 0.000 2.061 36 Q HA -0.207 4.122 4.340 -0.018 0.000 0.204 36 Q C 2.005 178.012 176.000 0.012 0.000 0.984 36 Q CA 1.908 57.716 55.803 0.007 0.000 0.846 36 Q CB -0.277 28.471 28.738 0.016 0.000 0.902 36 Q HN 0.538 nan 8.270 nan 0.000 0.421 37 L N 0.154 121.391 121.223 0.024 0.000 2.027 37 L HA -0.135 4.194 4.340 -0.018 0.000 0.206 37 L C 2.136 179.021 176.870 0.025 0.000 1.074 37 L CA 1.829 56.689 54.840 0.034 0.000 0.745 37 L CB -0.614 41.483 42.059 0.064 0.000 0.898 37 L HN 0.409 nan 8.230 nan 0.000 0.433 38 C N -0.989 118.330 119.300 0.031 0.000 2.533 38 C HA 0.169 4.618 4.460 -0.018 0.000 0.272 38 C C 1.232 176.225 174.990 0.005 0.000 1.371 38 C CA -0.089 58.954 59.018 0.042 0.000 1.758 38 C CB -0.932 26.853 27.740 0.076 0.000 1.972 38 C HN 0.693 nan 8.230 nan 0.000 0.522 39 Q N -0.492 119.302 119.800 -0.009 0.000 2.463 39 Q HA -0.151 4.178 4.340 -0.018 0.000 0.299 39 Q C -2.369 173.602 176.000 -0.048 0.000 1.353 39 Q CA 0.016 55.802 55.803 -0.028 0.000 0.828 39 Q CB -1.147 27.574 28.738 -0.030 0.000 1.157 39 Q HN 0.499 nan 8.270 nan 0.000 0.436 40 P HA -0.083 nan 4.420 nan 0.000 0.272 40 P C 0.233 177.459 177.300 -0.123 0.000 1.230 40 P CA 0.224 63.280 63.100 -0.074 0.000 0.788 40 P CB 0.818 32.485 31.700 -0.055 0.000 0.949 41 E N 0.439 120.514 120.200 -0.209 0.000 2.158 41 E HA -0.091 4.248 4.350 -0.018 0.000 0.191 41 E C -0.232 176.072 176.600 -0.493 0.000 0.982 41 E CA 1.032 57.186 56.400 -0.410 0.000 0.823 41 E CB 0.119 29.461 29.700 -0.598 0.000 0.766 41 E HN 0.433 nan 8.360 nan 0.000 0.468 42 Y N -1.103 119.158 120.300 -0.065 0.000 2.609 42 Y HA 0.489 5.027 4.550 -0.019 0.000 0.342 42 Y C -0.436 175.404 175.900 -0.100 0.000 1.058 42 Y CA -1.068 56.987 58.100 -0.074 0.000 1.055 42 Y CB 1.387 39.800 38.460 -0.078 0.000 1.292 42 Y HN -0.195 nan 8.280 nan 0.000 0.476 43 I N 1.143 121.780 120.570 0.112 0.000 2.447 43 I HA 0.255 4.414 4.170 -0.018 0.000 0.287 43 I C -1.243 174.882 176.117 0.013 0.000 1.023 43 I CA -0.523 60.789 61.300 0.020 0.000 1.083 43 I CB 1.729 39.739 38.000 0.016 0.000 1.245 43 I HN 0.636 nan 8.210 nan 0.000 0.434 44 H N 6.929 125.930 119.070 -0.116 0.000 2.638 44 H HA 0.525 5.070 4.556 -0.018 0.000 0.303 44 H C -0.826 174.530 175.328 0.046 0.000 1.034 44 H CA -0.522 55.493 56.048 -0.054 0.000 1.225 44 H CB 0.885 30.586 29.762 -0.102 0.000 1.394 44 H HN 0.478 nan 8.280 nan 0.000 0.477 45 I N 6.081 126.641 120.570 -0.017 0.000 2.347 45 I HA 0.043 4.202 4.170 -0.018 0.000 0.294 45 I C 0.153 176.342 176.117 0.120 0.000 1.090 45 I CA -0.411 60.931 61.300 0.069 0.000 1.314 45 I CB 0.174 38.177 38.000 0.004 0.000 1.423 45 I HN 0.633 nan 8.210 nan 0.000 0.503 46 C N 5.322 124.804 119.300 0.303 0.000 2.648 46 C HA 0.012 4.461 4.460 -0.018 0.000 0.419 46 C C 1.567 176.649 174.990 0.153 0.000 1.352 46 C CA -0.426 58.774 59.018 0.304 0.000 1.816 46 C CB -0.364 27.529 27.740 0.255 0.000 2.598 46 C HN 0.806 nan 8.230 nan 0.000 0.598 47 D N 0.185 120.664 120.400 0.131 0.000 2.379 47 D HA 0.163 4.792 4.640 -0.018 0.000 0.208 47 D C 1.465 177.801 176.300 0.061 0.000 1.065 47 D CA 0.699 54.743 54.000 0.072 0.000 0.848 47 D CB -0.223 40.606 40.800 0.049 0.000 0.949 47 D HN 0.948 nan 8.370 nan 0.000 0.509 48 G N 0.485 109.327 108.800 0.070 0.000 2.159 48 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.256 48 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.256 48 G C 0.400 175.309 174.900 0.015 0.000 0.977 48 G CA 0.575 45.690 45.100 0.024 0.000 0.652 48 G HN 0.860 nan 8.290 nan 0.000 0.531 49 S N -0.634 115.097 115.700 0.052 0.000 2.603 49 S HA 0.534 4.992 4.470 -0.018 0.000 0.268 49 S C 1.082 175.733 174.600 0.086 0.000 1.317 49 S CA 0.419 58.652 58.200 0.056 0.000 1.012 49 S CB 1.746 64.983 63.200 0.061 0.000 0.926 49 S HN 0.352 nan 8.310 nan 0.000 0.539 50 E N 1.067 121.321 120.200 0.090 0.000 2.110 50 E HA -0.175 4.164 4.350 -0.018 0.000 0.193 50 E C 2.140 178.836 176.600 0.161 0.000 0.988 50 E CA 1.383 57.872 56.400 0.147 0.000 0.804 50 E CB -0.082 29.691 29.700 0.122 0.000 0.745 50 E HN 0.870 nan 8.360 nan 0.000 0.458 51 E N 1.306 121.572 120.200 0.111 0.000 2.077 51 E HA -0.273 4.066 4.350 -0.018 0.000 0.193 51 E C 1.941 178.602 176.600 0.102 0.000 0.989 51 E CA 1.261 57.717 56.400 0.093 0.000 0.800 51 E CB -0.431 29.311 29.700 0.069 0.000 0.746 51 E HN 0.376 nan 8.360 nan 0.000 0.452 52 E N 0.089 120.363 120.200 0.123 0.000 2.085 52 E HA -0.240 4.099 4.350 -0.018 0.000 0.194 52 E C 2.102 178.778 176.600 0.128 0.000 0.994 52 E CA 0.968 57.452 56.400 0.141 0.000 0.801 52 E CB -0.325 29.481 29.700 0.177 0.000 0.743 52 E HN 0.284 nan 8.360 nan 0.000 0.453 53 Y N 0.803 121.096 120.300 -0.012 0.000 2.089 53 Y HA -0.079 4.459 4.550 -0.019 0.000 0.282 53 Y C 2.236 178.092 175.900 -0.073 0.000 1.139 53 Y CA 2.060 60.125 58.100 -0.059 0.000 1.123 53 Y CB -0.965 37.474 38.460 -0.035 0.000 0.980 53 Y HN 0.108 nan 8.280 nan 0.000 0.493 54 G N -0.079 108.688 108.800 -0.056 0.000 2.421 54 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.216 54 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.216 54 G C 1.809 176.644 174.900 -0.108 0.000 1.171 54 G CA 0.892 45.913 45.100 -0.132 0.000 0.775 54 G HN 0.377 nan 8.290 nan 0.000 0.543 55 R N -0.630 119.853 120.500 -0.028 0.000 2.103 55 R HA -0.059 4.270 4.340 -0.018 0.000 0.242 55 R C 2.450 178.732 176.300 -0.031 0.000 1.142 55 R CA 1.199 57.294 56.100 -0.009 0.000 0.960 55 R CB -0.522 29.793 30.300 0.024 0.000 0.858 55 R HN 0.348 nan 8.270 nan 0.000 0.439 56 L N 0.902 122.079 121.223 -0.077 0.000 2.072 56 L HA -0.084 4.245 4.340 -0.018 0.000 0.205 56 L C 1.981 178.728 176.870 -0.205 0.000 1.079 56 L CA 1.472 56.258 54.840 -0.092 0.000 0.752 56 L CB -0.344 41.626 42.059 -0.148 0.000 0.906 56 L HN 0.127 nan 8.230 nan 0.000 0.436 57 L N -0.718 120.248 121.223 -0.428 0.000 1.989 57 L HA -0.244 4.085 4.340 -0.018 0.000 0.211 57 L C 2.651 179.226 176.870 -0.491 0.000 1.071 57 L CA 1.491 55.885 54.840 -0.743 0.000 0.749 57 L CB -0.981 40.303 42.059 -1.292 0.000 0.890 57 L HN 0.350 nan 8.230 nan 0.000 0.431 58 A N -1.313 121.369 122.820 -0.229 0.000 1.933 58 A HA -0.281 4.028 4.320 -0.018 0.000 0.218 58 A C 2.244 179.853 177.584 0.042 0.000 1.175 58 A CA 1.758 53.787 52.037 -0.013 0.000 0.628 58 A CB -0.997 18.039 19.000 0.061 0.000 0.814 58 A HN 0.585 nan 8.150 nan 0.000 0.444 59 H N -0.790 118.236 119.070 -0.073 0.000 2.321 59 H HA -0.095 4.450 4.556 -0.018 0.000 0.300 59 H C 2.079 177.391 175.328 -0.028 0.000 1.087 59 H CA 1.863 57.892 56.048 -0.033 0.000 1.319 59 H CB -0.155 29.591 29.762 -0.026 0.000 1.379 59 H HN 0.459 nan 8.280 nan 0.000 0.501 60 M N 0.501 119.960 119.600 -0.236 0.000 2.108 60 M HA -0.232 4.237 4.480 -0.018 0.000 0.261 60 M C 2.671 178.908 176.300 -0.105 0.000 1.066 60 M CA 1.720 56.877 55.300 -0.239 0.000 1.107 60 M CB -0.322 32.170 32.600 -0.181 0.000 1.356 60 M HN 0.418 nan 8.290 nan 0.000 0.406 61 Q N 0.509 120.286 119.800 -0.039 0.000 2.061 61 Q HA -0.277 4.052 4.340 -0.018 0.000 0.204 61 Q C 1.851 177.892 176.000 0.069 0.000 0.984 61 Q CA 1.998 57.856 55.803 0.093 0.000 0.846 61 Q CB -0.043 28.827 28.738 0.221 0.000 0.902 61 Q HN 0.326 nan 8.270 nan 0.000 0.421 62 E N 0.645 120.875 120.200 0.050 0.000 2.153 62 E HA -0.165 4.174 4.350 -0.018 0.000 0.194 62 E C 1.057 177.675 176.600 0.031 0.000 0.988 62 E CA 1.292 57.728 56.400 0.060 0.000 0.811 62 E CB 0.075 29.830 29.700 0.092 0.000 0.746 62 E HN 0.401 nan 8.360 nan 0.000 0.466 63 E N -1.143 119.040 120.200 -0.029 0.000 2.489 63 E HA 0.078 4.417 4.350 -0.018 0.000 0.193 63 E C 0.749 177.344 176.600 -0.007 0.000 1.057 63 E CA 0.371 56.745 56.400 -0.043 0.000 0.866 63 E CB 0.094 29.702 29.700 -0.154 0.000 0.916 63 E HN 0.425 nan 8.360 nan 0.000 0.500 64 G N 1.085 109.899 108.800 0.024 0.000 2.166 64 G HA2 -0.320 3.629 3.960 -0.018 0.000 0.260 64 G HA3 -0.320 3.629 3.960 -0.018 0.000 0.260 64 G C 1.063 176.005 174.900 0.071 0.000 0.986 64 G CA 0.582 45.715 45.100 0.055 0.000 0.683 64 G HN 0.275 nan 8.290 nan 0.000 0.527 65 V N 0.451 120.392 119.914 0.045 0.000 2.453 65 V HA 0.177 4.286 4.120 -0.018 0.000 0.247 65 V C 1.616 177.807 176.094 0.163 0.000 1.048 65 V CA 2.079 64.427 62.300 0.080 0.000 1.049 65 V CB -0.404 31.421 31.823 0.004 0.000 0.672 65 V HN 0.779 nan 8.190 nan 0.000 0.457 66 I N -2.602 118.060 120.570 0.153 0.000 3.042 66 I HA 0.659 4.818 4.170 -0.018 0.000 0.310 66 I C -0.508 175.772 176.117 0.273 0.000 1.117 66 I CA -1.184 60.264 61.300 0.247 0.000 1.003 66 I CB 2.265 40.426 38.000 0.268 0.000 1.228 66 I HN -0.183 nan 8.210 nan 0.000 0.443 67 R N 1.773 122.467 120.500 0.324 0.000 2.711 67 R HA 0.485 4.814 4.340 -0.018 0.000 0.284 67 R C -0.939 175.562 176.300 0.335 0.000 0.968 67 R CA -1.040 55.228 56.100 0.280 0.000 0.924 67 R CB 2.488 32.893 30.300 0.175 0.000 1.162 67 R HN 0.558 nan 8.270 nan 0.000 0.465 68 K N 2.324 122.813 120.400 0.148 0.000 2.276 68 K HA 0.232 4.541 4.320 -0.018 0.000 0.283 68 K C -0.676 175.805 176.600 -0.199 0.000 1.044 68 K CA -0.301 55.816 56.287 -0.283 0.000 0.944 68 K CB 0.622 32.833 32.500 -0.483 0.000 1.012 68 K HN 0.415 nan 8.250 nan 0.000 0.472 69 L N 6.706 127.787 121.223 -0.237 0.000 2.282 69 L HA 0.163 4.492 4.340 -0.018 0.000 0.287 69 L C 1.325 178.063 176.870 -0.220 0.000 1.075 69 L CA -0.195 54.562 54.840 -0.139 0.000 0.839 69 L CB 0.574 42.647 42.059 0.023 0.000 1.219 69 L HN 0.715 nan 8.230 nan 0.000 0.434 70 K N 1.993 122.261 120.400 -0.220 0.000 2.362 70 K HA -0.154 4.155 4.320 -0.018 0.000 0.200 70 K C 1.667 178.112 176.600 -0.259 0.000 1.046 70 K CA 0.875 57.035 56.287 -0.211 0.000 0.952 70 K CB 0.065 32.471 32.500 -0.156 0.000 0.753 70 K HN 0.397 nan 8.250 nan 0.000 0.466 71 K N -0.031 120.111 120.400 -0.430 0.000 2.283 71 K HA -0.059 4.250 4.320 -0.018 0.000 0.202 71 K C -0.352 175.893 176.600 -0.592 0.000 1.048 71 K CA 0.771 56.694 56.287 -0.607 0.000 0.948 71 K CB 0.127 32.068 32.500 -0.931 0.000 0.742 71 K HN 0.124 nan 8.250 nan 0.000 0.458 72 Y N -0.500 119.756 120.300 -0.073 0.000 2.686 72 Y HA 0.263 4.802 4.550 -0.019 0.000 0.330 72 Y C -0.510 175.355 175.900 -0.059 0.000 1.082 72 Y CA -2.319 55.755 58.100 -0.044 0.000 1.158 72 Y CB 0.422 38.879 38.460 -0.005 0.000 1.333 72 Y HN -0.131 nan 8.280 nan 0.000 0.519 73 D N 0.744 121.243 120.400 0.166 0.000 2.373 73 D HA 0.142 4.771 4.640 -0.018 0.000 0.227 73 D C -0.311 176.028 176.300 0.064 0.000 1.091 73 D CA -0.279 53.766 54.000 0.075 0.000 0.840 73 D CB 0.063 40.911 40.800 0.081 0.000 1.060 73 D HN 0.580 nan 8.370 nan 0.000 0.502 74 N N 2.581 121.271 118.700 -0.017 0.000 2.714 74 N HA -0.205 4.524 4.740 -0.018 0.000 0.253 74 N C -1.595 173.903 175.510 -0.020 0.000 1.024 74 N CA 0.575 53.628 53.050 0.005 0.000 0.726 74 N CB -1.418 37.188 38.487 0.198 0.000 0.908 74 N HN 0.366 nan 8.380 nan 0.000 0.542 75 C N -0.108 119.027 119.300 -0.276 0.000 2.562 75 C HA 0.833 5.282 4.460 -0.018 0.000 0.332 75 C C -0.305 174.452 174.990 -0.388 0.000 1.201 75 C CA -0.563 58.431 59.018 -0.040 0.000 1.803 75 C CB 0.716 28.636 27.740 0.301 0.000 2.328 75 C HN 0.543 nan 8.230 nan 0.000 0.500 76 W N 1.322 122.821 121.300 0.332 0.000 3.107 76 W HA 0.669 5.317 4.660 -0.019 0.000 0.331 76 W C -1.021 175.715 176.519 0.362 0.000 1.204 76 W CA -0.613 56.894 57.345 0.269 0.000 1.184 76 W CB 1.095 30.662 29.460 0.177 0.000 1.421 76 W HN 0.366 nan 8.180 nan 0.000 0.544 77 L N 2.761 124.299 121.223 0.524 0.000 2.376 77 L HA 0.915 5.244 4.340 -0.018 0.000 0.275 77 L C -0.765 176.338 176.870 0.389 0.000 0.987 77 L CA -0.710 54.392 54.840 0.436 0.000 0.828 77 L CB 1.196 43.435 42.059 0.301 0.000 1.249 77 L HN 0.518 nan 8.230 nan 0.000 0.409 78 A N 6.117 129.175 122.820 0.396 0.000 2.317 78 A HA 0.815 5.124 4.320 -0.018 0.000 0.327 78 A C -1.229 176.475 177.584 0.200 0.000 1.178 78 A CA -0.537 51.701 52.037 0.335 0.000 0.817 78 A CB 0.749 20.021 19.000 0.453 0.000 1.189 78 A HN 0.721 nan 8.150 nan 0.000 0.489 79 L N 2.674 123.987 121.223 0.151 0.000 2.333 79 L HA 0.517 4.845 4.340 -0.018 0.000 0.280 79 L C 0.724 177.550 176.870 -0.073 0.000 1.004 79 L CA -0.621 54.271 54.840 0.087 0.000 0.820 79 L CB 1.995 44.130 42.059 0.127 0.000 1.247 79 L HN 0.902 nan 8.230 nan 0.000 0.416 80 T N -2.224 112.152 114.554 -0.297 0.000 2.881 80 T HA 0.196 4.535 4.350 -0.018 0.000 0.278 80 T C -0.010 174.517 174.700 -0.288 0.000 0.982 80 T CA -0.843 60.781 62.100 -0.793 0.000 0.989 80 T CB 1.630 69.629 68.868 -1.449 0.000 1.058 80 T HN 0.489 nan 8.240 nan 0.000 0.529 81 D N 2.182 122.445 120.400 -0.228 0.000 2.487 81 D HA 0.052 4.681 4.640 -0.018 0.000 0.243 81 D C -1.080 175.197 176.300 -0.037 0.000 1.154 81 D CA -1.633 52.365 54.000 -0.003 0.000 0.876 81 D CB 1.247 42.158 40.800 0.186 0.000 1.161 81 D HN 0.322 nan 8.370 nan 0.000 0.478 82 P HA -0.103 nan 4.420 nan 0.000 0.228 82 P C 0.895 178.228 177.300 0.055 0.000 1.151 82 P CA 0.716 63.895 63.100 0.132 0.000 0.770 82 P CB 0.228 31.991 31.700 0.105 0.000 0.786 83 R N -0.413 120.106 120.500 0.031 0.000 2.276 83 R HA 0.006 4.335 4.340 -0.018 0.000 0.203 83 R C 0.334 176.632 176.300 -0.004 0.000 1.017 83 R CA 0.597 56.713 56.100 0.027 0.000 1.010 83 R CB -0.175 30.155 30.300 0.050 0.000 0.900 83 R HN 0.117 nan 8.270 nan 0.000 0.469 84 D N 0.031 120.403 120.400 -0.047 0.000 2.400 84 D HA 0.079 4.708 4.640 -0.018 0.000 0.272 84 D C 0.257 176.363 176.300 -0.324 0.000 1.220 84 D CA -0.345 53.625 54.000 -0.049 0.000 0.897 84 D CB 1.246 42.173 40.800 0.212 0.000 1.134 84 D HN -0.053 nan 8.370 nan 0.000 0.507 85 V N 0.355 119.921 119.914 -0.579 0.000 3.382 85 V HA 0.836 4.945 4.120 -0.018 0.000 0.296 85 V C 0.377 175.594 176.094 -1.462 0.000 1.529 85 V CA 0.341 61.982 62.300 -1.098 0.000 1.048 85 V CB -0.027 31.152 31.823 -1.073 0.000 0.878 85 V HN 0.436 nan 8.190 nan 0.000 0.442 86 A N 0.498 122.757 122.820 -0.935 0.000 2.612 86 A HA 0.734 5.043 4.320 -0.018 0.000 0.293 86 A C -0.384 177.159 177.584 -0.068 0.000 1.075 86 A CA -0.866 50.901 52.037 -0.450 0.000 0.680 86 A CB 1.384 20.272 19.000 -0.186 0.000 1.279 86 A HN 0.380 nan 8.150 nan 0.000 0.411 87 R N 0.991 121.580 120.500 0.148 0.000 2.585 87 R HA 0.278 4.607 4.340 -0.018 0.000 0.275 87 R C -0.858 175.504 176.300 0.102 0.000 1.018 87 R CA 0.423 56.634 56.100 0.185 0.000 1.072 87 R CB -0.034 30.408 30.300 0.237 0.000 0.953 87 R HN 0.546 nan 8.270 nan 0.000 0.419 88 I N 4.458 125.092 120.570 0.107 0.000 2.390 88 I HA 0.082 4.241 4.170 -0.018 0.000 0.283 88 I C 0.945 177.109 176.117 0.079 0.000 1.016 88 I CA -0.393 60.951 61.300 0.074 0.000 1.151 88 I CB 1.588 39.631 38.000 0.073 0.000 1.293 88 I HN 0.854 nan 8.210 nan 0.000 0.458 89 E N 3.709 123.936 120.200 0.044 0.000 2.110 89 E HA -0.193 4.146 4.350 -0.018 0.000 0.193 89 E C 1.892 178.520 176.600 0.047 0.000 0.988 89 E CA 1.805 58.221 56.400 0.026 0.000 0.804 89 E CB 0.365 30.047 29.700 -0.030 0.000 0.745 89 E HN 0.787 nan 8.360 nan 0.000 0.458 90 S N -0.157 115.571 115.700 0.047 0.000 2.469 90 S HA -0.050 4.409 4.470 -0.018 0.000 0.238 90 S C 1.421 176.067 174.600 0.076 0.000 0.998 90 S CA 0.599 58.831 58.200 0.054 0.000 0.957 90 S CB 0.063 63.290 63.200 0.046 0.000 0.764 90 S HN 0.082 nan 8.310 nan 0.000 0.514 91 K N 1.317 121.773 120.400 0.094 0.000 2.399 91 K HA 0.274 4.583 4.320 -0.018 0.000 0.204 91 K C -0.413 176.277 176.600 0.150 0.000 1.023 91 K CA 0.118 56.477 56.287 0.120 0.000 1.127 91 K CB 0.718 33.295 32.500 0.129 0.000 0.856 91 K HN 0.290 nan 8.250 nan 0.000 0.514 92 T N 1.773 116.412 114.554 0.143 0.000 2.770 92 T HA 0.405 4.744 4.350 -0.018 0.000 0.283 92 T C -0.242 174.563 174.700 0.175 0.000 0.988 92 T CA -0.654 61.561 62.100 0.191 0.000 0.957 92 T CB 1.583 70.567 68.868 0.192 0.000 0.930 92 T HN 0.000 nan 8.240 nan 0.000 0.443 93 V N 1.537 121.580 119.914 0.217 0.000 2.962 93 V HA 0.774 4.883 4.120 -0.018 0.000 0.313 93 V C -0.933 175.274 176.094 0.189 0.000 1.099 93 V CA -1.184 61.206 62.300 0.151 0.000 0.971 93 V CB 1.904 33.779 31.823 0.087 0.000 1.028 93 V HN 0.821 nan 8.190 nan 0.000 0.430 94 I N 3.497 124.134 120.570 0.112 0.000 2.436 94 I HA 0.514 4.673 4.170 -0.018 0.000 0.289 94 I C -1.149 174.985 176.117 0.029 0.000 1.010 94 I CA -0.594 60.767 61.300 0.101 0.000 1.098 94 I CB 2.043 40.111 38.000 0.114 0.000 1.266 94 I HN 0.507 nan 8.210 nan 0.000 0.434 95 I N 5.750 126.285 120.570 -0.057 0.000 2.321 95 I HA 0.409 4.567 4.170 -0.018 0.000 0.291 95 I C 0.326 176.475 176.117 0.054 0.000 0.998 95 I CA 0.156 61.382 61.300 -0.124 0.000 1.227 95 I CB 1.610 39.455 38.000 -0.258 0.000 1.368 95 I HN 0.606 nan 8.210 nan 0.000 0.466 96 T N 1.033 115.739 114.554 0.254 0.000 2.883 96 T HA 0.328 4.667 4.350 -0.018 0.000 0.301 96 T C 0.372 175.300 174.700 0.380 0.000 1.158 96 T CA -0.722 61.544 62.100 0.276 0.000 1.007 96 T CB 1.639 70.664 68.868 0.262 0.000 1.186 96 T HN 0.381 nan 8.240 nan 0.000 0.499 97 Q N 0.479 120.407 119.800 0.213 0.000 2.135 97 Q HA -0.009 4.320 4.340 -0.018 0.000 0.204 97 Q C 0.209 176.346 176.000 0.227 0.000 0.981 97 Q CA 1.656 57.577 55.803 0.195 0.000 0.856 97 Q CB 0.084 28.879 28.738 0.096 0.000 0.902 97 Q HN 0.731 nan 8.270 nan 0.000 0.425 98 E N -0.236 120.035 120.200 0.119 0.000 2.187 98 E HA 0.044 4.383 4.350 -0.018 0.000 0.268 98 E C -0.302 176.070 176.600 -0.380 0.000 0.896 98 E CA -0.325 56.022 56.400 -0.089 0.000 0.766 98 E CB 1.502 31.147 29.700 -0.091 0.000 1.142 98 E HN 0.306 nan 8.360 nan 0.000 0.408 99 Q N 3.592 122.781 119.800 -1.018 0.000 2.135 99 Q HA -0.215 4.114 4.340 -0.018 0.000 0.204 99 Q C 1.960 177.584 176.000 -0.626 0.000 0.981 99 Q CA 1.810 56.662 55.803 -1.586 0.000 0.856 99 Q CB 0.085 27.794 28.738 -1.716 0.000 0.902 99 Q HN 0.469 nan 8.270 nan 0.000 0.425 100 R N -0.425 119.841 120.500 -0.390 0.000 2.189 100 R HA -0.113 4.216 4.340 -0.018 0.000 0.223 100 R C 0.753 176.982 176.300 -0.119 0.000 1.092 100 R CA 1.493 57.466 56.100 -0.211 0.000 0.989 100 R CB -0.145 30.058 30.300 -0.162 0.000 0.876 100 R HN 0.251 nan 8.270 nan 0.000 0.457 101 D N 0.495 120.838 120.400 -0.095 0.000 2.277 101 D HA -0.033 4.596 4.640 -0.018 0.000 0.208 101 D C 1.106 177.440 176.300 0.058 0.000 0.962 101 D CA 1.199 55.198 54.000 -0.002 0.000 0.865 101 D CB 0.254 41.060 40.800 0.011 0.000 0.939 101 D HN 0.274 nan 8.370 nan 0.000 0.510 102 T N -0.226 114.340 114.554 0.020 0.000 2.983 102 T HA 0.094 4.433 4.350 -0.018 0.000 0.250 102 T C 0.906 175.628 174.700 0.036 0.000 1.037 102 T CA 0.336 62.491 62.100 0.092 0.000 1.142 102 T CB 0.700 69.697 68.868 0.215 0.000 0.876 102 T HN 0.022 nan 8.240 nan 0.000 0.455 103 V N -1.168 118.727 119.914 -0.031 0.000 2.971 103 V HA 0.632 4.741 4.120 -0.018 0.000 0.309 103 V C -3.371 172.671 176.094 -0.086 0.000 1.130 103 V CA -3.320 58.951 62.300 -0.048 0.000 0.964 103 V CB 1.963 33.775 31.823 -0.017 0.000 1.029 103 V HN -0.160 nan 8.190 nan 0.000 0.427 104 P HA 0.292 nan 4.420 nan 0.000 0.271 104 P C -0.507 176.735 177.300 -0.097 0.000 1.218 104 P CA -0.148 62.895 63.100 -0.094 0.000 0.780 104 P CB 0.291 31.935 31.700 -0.093 0.000 0.901 105 I N 4.462 124.970 120.570 -0.102 0.000 2.421 105 I HA 0.163 4.322 4.170 -0.018 0.000 0.291 105 I C -2.003 174.065 176.117 -0.081 0.000 1.089 105 I CA -2.821 58.422 61.300 -0.096 0.000 1.354 105 I CB -0.411 37.530 38.000 -0.100 0.000 1.413 105 I HN 0.169 nan 8.210 nan 0.000 0.513 106 P HA 0.201 nan 4.420 nan 0.000 0.274 106 P C 0.743 178.004 177.300 -0.065 0.000 1.231 106 P CA -0.554 62.498 63.100 -0.079 0.000 0.790 106 P CB 1.274 32.930 31.700 -0.072 0.000 0.951 107 K N 1.144 121.503 120.400 -0.067 0.000 2.025 107 K HA -0.110 4.199 4.320 -0.018 0.000 0.207 107 K C 1.237 177.813 176.600 -0.039 0.000 1.049 107 K CA 2.205 58.461 56.287 -0.052 0.000 0.933 107 K CB -0.059 32.410 32.500 -0.052 0.000 0.714 107 K HN 0.563 nan 8.250 nan 0.000 0.438 108 S N -2.050 113.627 115.700 -0.038 0.000 2.691 108 S HA 0.262 4.721 4.470 -0.018 0.000 0.258 108 S C 0.714 175.302 174.600 -0.020 0.000 1.078 108 S CA -0.226 57.959 58.200 -0.025 0.000 1.000 108 S CB 0.802 63.990 63.200 -0.021 0.000 0.942 108 S HN 0.282 nan 8.310 nan 0.000 0.521 109 G N 1.062 109.847 108.800 -0.025 0.000 2.613 109 G HA2 0.558 4.507 3.960 -0.018 0.000 0.303 109 G HA3 0.558 4.507 3.960 -0.018 0.000 0.303 109 G C -1.076 173.816 174.900 -0.013 0.000 1.312 109 G CA -0.778 44.312 45.100 -0.015 0.000 1.036 109 G HN 0.406 nan 8.290 nan 0.000 0.513 110 Q N -0.308 119.492 119.800 -0.001 0.000 2.299 110 Q HA 0.391 4.720 4.340 -0.018 0.000 0.246 110 Q C 0.243 176.242 176.000 -0.001 0.000 0.935 110 Q CA -0.380 55.427 55.803 0.007 0.000 0.887 110 Q CB 0.835 29.585 28.738 0.021 0.000 1.223 110 Q HN 0.432 nan 8.270 nan 0.000 0.439 111 S N 1.362 117.063 115.700 0.001 0.000 2.549 111 S HA -0.001 4.458 4.470 -0.018 0.000 0.279 111 S C 0.209 174.815 174.600 0.010 0.000 1.321 111 S CA -0.105 58.089 58.200 -0.009 0.000 1.054 111 S CB 0.444 63.639 63.200 -0.007 0.000 0.899 111 S HN 0.713 nan 8.310 nan 0.000 0.497 112 Q N 3.921 123.724 119.800 0.005 0.000 2.155 112 Q HA 0.343 4.672 4.340 -0.018 0.000 0.220 112 Q C 0.238 176.251 176.000 0.020 0.000 0.819 112 Q CA -0.064 55.754 55.803 0.025 0.000 1.032 112 Q CB -0.015 28.756 28.738 0.055 0.000 1.151 112 Q HN 0.668 nan 8.270 nan 0.000 0.487 113 L N 0.323 121.550 121.223 0.007 0.000 2.728 113 L HA 0.544 4.873 4.340 -0.018 0.000 0.238 113 L C 0.531 177.442 176.870 0.069 0.000 1.143 113 L CA 0.125 54.977 54.840 0.021 0.000 0.937 113 L CB 1.007 43.019 42.059 -0.079 0.000 1.225 113 L HN 0.419 nan 8.230 nan 0.000 0.507 114 G N 0.335 109.164 108.800 0.047 0.000 2.313 114 G HA2 0.335 4.284 3.960 -0.018 0.000 0.296 114 G HA3 0.335 4.284 3.960 -0.018 0.000 0.296 114 G C -1.529 173.418 174.900 0.079 0.000 1.356 114 G CA -0.957 44.181 45.100 0.063 0.000 0.833 114 G HN 0.011 nan 8.290 nan 0.000 0.552 115 R N -0.439 120.126 120.500 0.108 0.000 2.575 115 R HA 0.282 4.611 4.340 -0.018 0.000 0.292 115 R C -1.325 175.092 176.300 0.195 0.000 1.246 115 R CA -0.592 55.590 56.100 0.136 0.000 0.973 115 R CB 2.134 32.492 30.300 0.097 0.000 1.187 115 R HN 0.573 nan 8.270 nan 0.000 0.478 116 W N 5.583 126.905 121.300 0.036 0.000 2.261 116 W HA 0.439 5.087 4.660 -0.020 0.000 0.323 116 W C -0.612 175.940 176.519 0.054 0.000 1.243 116 W CA -0.535 56.833 57.345 0.040 0.000 1.210 116 W CB 1.005 30.482 29.460 0.029 0.000 1.149 116 W HN 0.413 nan 8.180 nan 0.000 0.562 117 M N 6.167 125.321 119.600 -0.743 0.000 2.327 117 M HA 0.291 4.760 4.480 -0.018 0.000 0.298 117 M C -0.135 175.386 176.300 -1.299 0.000 1.065 117 M CA -0.590 54.219 55.300 -0.820 0.000 0.916 117 M CB 1.586 34.019 32.600 -0.279 0.000 1.630 117 M HN 0.575 nan 8.290 nan 0.000 0.442 118 S N 2.904 117.844 115.700 -1.267 0.000 2.576 118 S HA 0.115 4.574 4.470 -0.018 0.000 0.272 118 S C 0.618 175.056 174.600 -0.270 0.000 1.352 118 S CA -0.152 57.603 58.200 -0.742 0.000 1.021 118 S CB 0.639 63.628 63.200 -0.352 0.000 0.887 118 S HN 0.851 nan 8.310 nan 0.000 0.542 119 E N 1.672 121.821 120.200 -0.086 0.000 2.085 119 E HA -0.212 4.127 4.350 -0.018 0.000 0.194 119 E C 1.780 178.403 176.600 0.038 0.000 0.994 119 E CA 1.705 58.114 56.400 0.015 0.000 0.801 119 E CB -0.302 29.418 29.700 0.034 0.000 0.743 119 E HN 0.829 nan 8.360 nan 0.000 0.453 120 E N 1.461 121.665 120.200 0.007 0.000 2.058 120 E HA -0.190 4.149 4.350 -0.018 0.000 0.194 120 E C 1.801 178.396 176.600 -0.009 0.000 0.997 120 E CA 1.392 57.794 56.400 0.004 0.000 0.801 120 E CB -0.199 29.506 29.700 0.009 0.000 0.746 120 E HN 0.200 nan 8.360 nan 0.000 0.450 121 D N -0.156 120.227 120.400 -0.028 0.000 2.097 121 D HA -0.144 4.485 4.640 -0.018 0.000 0.195 121 D C 1.725 178.028 176.300 0.005 0.000 0.989 121 D CA 0.756 54.740 54.000 -0.027 0.000 0.827 121 D CB -0.361 40.401 40.800 -0.063 0.000 0.966 121 D HN 0.125 nan 8.370 nan 0.000 0.456 122 F N 1.933 121.831 119.950 -0.087 0.000 2.134 122 F HA -0.136 4.380 4.527 -0.019 0.000 0.299 122 F C 2.258 178.069 175.800 0.018 0.000 1.097 122 F CA 1.409 59.386 58.000 -0.039 0.000 1.264 122 F CB -0.103 38.854 39.000 -0.071 0.000 1.001 122 F HN -0.102 nan 8.300 nan 0.000 0.479 123 E N 0.345 120.465 120.200 -0.133 0.000 2.085 123 E HA -0.264 4.075 4.350 -0.018 0.000 0.194 123 E C 2.193 178.716 176.600 -0.130 0.000 0.994 123 E CA 1.523 57.821 56.400 -0.171 0.000 0.801 123 E CB -0.065 29.603 29.700 -0.053 0.000 0.743 123 E HN 0.452 nan 8.360 nan 0.000 0.453 124 K N 0.054 120.397 120.400 -0.095 0.000 2.032 124 K HA -0.169 4.140 4.320 -0.018 0.000 0.209 124 K C 2.157 178.688 176.600 -0.116 0.000 1.048 124 K CA 1.335 57.576 56.287 -0.077 0.000 0.927 124 K CB -0.201 32.269 32.500 -0.051 0.000 0.712 124 K HN 0.107 nan 8.250 nan 0.000 0.441 125 A N 0.914 123.637 122.820 -0.161 0.000 1.902 125 A HA -0.176 4.133 4.320 -0.018 0.000 0.217 125 A C 2.021 179.463 177.584 -0.236 0.000 1.181 125 A CA 1.199 53.132 52.037 -0.173 0.000 0.623 125 A CB -0.697 18.236 19.000 -0.110 0.000 0.818 125 A HN 0.352 nan 8.150 nan 0.000 0.443 126 F N 1.582 121.193 119.950 -0.565 0.000 2.075 126 F HA -0.213 4.302 4.527 -0.019 0.000 0.297 126 F C 1.926 177.608 175.800 -0.196 0.000 1.113 126 F CA 2.169 59.908 58.000 -0.435 0.000 1.218 126 F CB -0.240 38.326 39.000 -0.723 0.000 0.984 126 F HN 0.214 nan 8.300 nan 0.000 0.472 127 N N 0.562 119.245 118.700 -0.030 0.000 2.443 127 N HA -0.096 4.633 4.740 -0.018 0.000 0.184 127 N C 1.575 176.986 175.510 -0.163 0.000 1.037 127 N CA 1.095 54.100 53.050 -0.075 0.000 0.896 127 N CB -0.562 37.930 38.487 0.009 0.000 0.959 127 N HN 0.426 nan 8.380 nan 0.000 0.442 128 A N -0.169 122.532 122.820 -0.199 0.000 2.251 128 A HA 0.168 4.477 4.320 -0.018 0.000 0.209 128 A C 2.040 179.424 177.584 -0.333 0.000 1.187 128 A CA 0.332 52.245 52.037 -0.207 0.000 0.823 128 A CB 0.205 19.110 19.000 -0.158 0.000 0.846 128 A HN 0.136 nan 8.150 nan 0.000 0.486 129 R N -2.738 117.442 120.500 -0.533 0.000 2.306 129 R HA 0.319 4.648 4.340 -0.018 0.000 0.183 129 R C 1.240 176.968 176.300 -0.953 0.000 0.937 129 R CA 0.483 55.956 56.100 -1.044 0.000 1.118 129 R CB -0.120 29.130 30.300 -1.750 0.000 1.224 129 R HN 0.401 nan 8.270 nan 0.000 0.597 130 F N 1.629 121.120 119.950 -0.764 0.000 2.335 130 F HA 0.146 4.661 4.527 -0.019 0.000 0.296 130 F C -1.417 174.207 175.800 -0.293 0.000 1.091 130 F CA -0.416 57.276 58.000 -0.514 0.000 1.399 130 F CB -0.636 37.875 39.000 -0.816 0.000 1.067 130 F HN -0.193 nan 8.300 nan 0.000 0.520 131 P HA 0.116 nan 4.420 nan 0.000 0.261 131 P C 0.665 177.936 177.300 -0.048 0.000 1.203 131 P CA 1.347 64.405 63.100 -0.069 0.000 0.767 131 P CB 0.200 31.857 31.700 -0.073 0.000 0.785 132 G N 2.998 111.785 108.800 -0.022 0.000 2.162 132 G HA2 -0.382 3.567 3.960 -0.018 0.000 0.260 132 G HA3 -0.382 3.567 3.960 -0.018 0.000 0.260 132 G C 1.121 176.009 174.900 -0.019 0.000 0.976 132 G CA 0.224 45.310 45.100 -0.023 0.000 0.655 132 G HN 0.680 nan 8.290 nan 0.000 0.533 133 C N -1.006 118.294 119.300 -0.001 0.000 2.437 133 C HA 0.458 4.907 4.460 -0.018 0.000 0.283 133 C C 2.316 177.288 174.990 -0.031 0.000 1.424 133 C CA 1.405 60.425 59.018 0.003 0.000 1.782 133 C CB -0.717 27.069 27.740 0.076 0.000 1.833 133 C HN 0.493 nan 8.230 nan 0.000 0.532 134 M N 0.062 119.649 119.600 -0.020 0.000 2.404 134 M HA 0.219 4.688 4.480 -0.018 0.000 0.271 134 M C 0.353 176.621 176.300 -0.053 0.000 1.128 134 M CA -0.228 55.049 55.300 -0.038 0.000 0.982 134 M CB -0.094 32.494 32.600 -0.020 0.000 1.445 134 M HN 0.036 nan 8.290 nan 0.000 0.495 135 K N 1.526 121.895 120.400 -0.052 0.000 2.473 135 K HA 0.105 4.414 4.320 -0.018 0.000 0.277 135 K C 1.118 177.674 176.600 -0.073 0.000 1.052 135 K CA 1.558 57.807 56.287 -0.063 0.000 1.114 135 K CB -0.144 32.325 32.500 -0.052 0.000 0.869 135 K HN 0.481 nan 8.250 nan 0.000 0.481 136 G N 3.238 111.977 108.800 -0.100 0.000 2.179 136 G HA2 -0.292 3.657 3.960 -0.018 0.000 0.260 136 G HA3 -0.292 3.657 3.960 -0.018 0.000 0.260 136 G C 0.001 174.846 174.900 -0.092 0.000 0.977 136 G CA 0.342 45.380 45.100 -0.105 0.000 0.641 136 G HN 0.589 nan 8.290 nan 0.000 0.533 137 R N -0.345 120.104 120.500 -0.085 0.000 2.873 137 R HA 0.627 4.956 4.340 -0.018 0.000 0.264 137 R C -0.540 175.721 176.300 -0.065 0.000 1.026 137 R CA -0.506 55.568 56.100 -0.045 0.000 1.002 137 R CB 1.062 31.345 30.300 -0.030 0.000 1.174 137 R HN 0.109 nan 8.270 nan 0.000 0.488 138 T N 2.213 116.733 114.554 -0.056 0.000 2.780 138 T HA 0.184 4.523 4.350 -0.018 0.000 0.294 138 T C 0.136 174.682 174.700 -0.256 0.000 0.949 138 T CA -0.236 61.748 62.100 -0.195 0.000 1.074 138 T CB 0.604 69.207 68.868 -0.442 0.000 0.910 138 T HN 0.321 nan 8.240 nan 0.000 0.501 139 M N 4.942 124.437 119.600 -0.176 0.000 2.143 139 M HA 0.294 4.763 4.480 -0.018 0.000 0.348 139 M C -1.419 174.784 176.300 -0.163 0.000 1.375 139 M CA -0.454 54.786 55.300 -0.100 0.000 1.124 139 M CB 0.037 32.618 32.600 -0.032 0.000 1.669 139 M HN 0.559 nan 8.290 nan 0.000 0.469 140 Y N 3.892 124.253 120.300 0.103 0.000 2.316 140 Y HA 0.385 4.924 4.550 -0.018 0.000 0.331 140 Y C -0.045 175.934 175.900 0.132 0.000 1.083 140 Y CA -0.540 57.632 58.100 0.121 0.000 1.206 140 Y CB 1.022 39.515 38.460 0.056 0.000 1.195 140 Y HN 0.352 nan 8.280 nan 0.000 0.497 141 V N 5.939 126.022 119.914 0.282 0.000 2.347 141 V HA 0.318 4.427 4.120 -0.018 0.000 0.280 141 V C -0.117 176.127 176.094 0.250 0.000 1.021 141 V CA -0.742 61.696 62.300 0.230 0.000 0.847 141 V CB 0.615 32.532 31.823 0.156 0.000 0.990 141 V HN 0.571 nan 8.190 nan 0.000 0.444 142 I N 7.746 128.480 120.570 0.273 0.000 2.359 142 I HA 0.366 4.525 4.170 -0.018 0.000 0.284 142 I C -2.535 173.800 176.117 0.365 0.000 1.018 142 I CA -1.947 59.516 61.300 0.272 0.000 1.173 142 I CB 2.020 40.148 38.000 0.213 0.000 1.326 142 I HN 0.413 nan 8.210 nan 0.000 0.462 143 P HA 0.325 nan 4.420 nan 0.000 0.293 143 P C -1.075 176.370 177.300 0.242 0.000 1.313 143 P CA -0.206 63.003 63.100 0.182 0.000 0.787 143 P CB 0.331 32.069 31.700 0.062 0.000 0.910 144 F N -0.217 119.775 119.950 0.069 0.000 2.588 144 F HA 0.751 5.267 4.527 -0.018 0.000 0.310 144 F C -0.689 175.141 175.800 0.048 0.000 1.082 144 F CA -1.280 56.744 58.000 0.041 0.000 0.929 144 F CB 1.553 40.573 39.000 0.033 0.000 1.254 144 F HN 0.140 nan 8.300 nan 0.000 0.455 145 S N 3.848 119.588 115.700 0.066 0.000 2.437 145 S HA 0.602 5.061 4.470 -0.018 0.000 0.305 145 S C -0.595 173.989 174.600 -0.026 0.000 1.109 145 S CA -0.777 57.403 58.200 -0.034 0.000 1.099 145 S CB 0.550 63.727 63.200 -0.038 0.000 1.004 145 S HN 0.599 nan 8.310 nan 0.000 0.475 146 M N 4.338 123.854 119.600 -0.139 0.000 2.077 146 M HA 0.470 4.939 4.480 -0.018 0.000 0.348 146 M C 0.770 176.873 176.300 -0.328 0.000 1.252 146 M CA 0.190 55.296 55.300 -0.323 0.000 1.096 146 M CB -0.314 31.902 32.600 -0.640 0.000 1.568 146 M HN 1.021 nan 8.290 nan 0.000 0.456 147 G N 5.768 114.378 108.800 -0.317 0.000 2.619 147 G HA2 -0.044 3.905 3.960 -0.018 0.000 0.686 147 G HA3 -0.044 3.905 3.960 -0.018 0.000 0.686 147 G C -3.313 171.469 174.900 -0.197 0.000 1.256 147 G CA -1.432 43.511 45.100 -0.261 0.000 0.826 147 G HN 0.397 nan 8.290 nan 0.000 0.619 148 P HA 0.184 nan 4.420 nan 0.000 0.264 148 P C 1.420 178.627 177.300 -0.155 0.000 1.183 148 P CA -0.430 62.532 63.100 -0.231 0.000 0.763 148 P CB 0.644 32.186 31.700 -0.263 0.000 0.807 149 L N 4.615 125.757 121.223 -0.135 0.000 2.034 149 L HA -0.206 4.123 4.340 -0.018 0.000 0.217 149 L C 2.188 179.011 176.870 -0.079 0.000 1.077 149 L CA 2.733 57.518 54.840 -0.091 0.000 0.769 149 L CB -1.530 40.481 42.059 -0.079 0.000 0.890 149 L HN 0.574 nan 8.230 nan 0.000 0.435 150 G N -2.375 106.372 108.800 -0.089 0.000 2.572 150 G HA2 -0.110 3.839 3.960 -0.018 0.000 0.216 150 G HA3 -0.110 3.839 3.960 -0.018 0.000 0.216 150 G C 0.845 175.701 174.900 -0.074 0.000 1.133 150 G CA 0.566 45.622 45.100 -0.074 0.000 0.791 150 G HN 0.413 nan 8.290 nan 0.000 0.538 151 S N 1.253 116.900 115.700 -0.089 0.000 2.533 151 S HA 0.246 4.705 4.470 -0.018 0.000 0.282 151 S C -0.595 173.958 174.600 -0.079 0.000 1.304 151 S CA -1.074 57.071 58.200 -0.091 0.000 1.063 151 S CB 1.373 64.509 63.200 -0.108 0.000 0.881 151 S HN 0.043 nan 8.310 nan 0.000 0.493 152 P HA -0.043 nan 4.420 nan 0.000 0.225 152 P C 0.742 177.962 177.300 -0.133 0.000 1.148 152 P CA 0.657 63.703 63.100 -0.090 0.000 0.779 152 P CB 0.058 31.707 31.700 -0.085 0.000 0.780 153 L N -1.336 119.802 121.223 -0.141 0.000 2.529 153 L HA 0.214 4.543 4.340 -0.018 0.000 0.223 153 L C 1.436 178.280 176.870 -0.043 0.000 1.113 153 L CA -0.121 54.600 54.840 -0.199 0.000 0.861 153 L CB -1.254 40.706 42.059 -0.164 0.000 1.012 153 L HN -0.163 nan 8.230 nan 0.000 0.461 154 A N -0.069 122.750 122.820 -0.002 0.000 2.386 154 A HA 0.509 4.818 4.320 -0.018 0.000 0.248 154 A C 0.234 177.904 177.584 0.143 0.000 1.082 154 A CA -0.051 52.036 52.037 0.083 0.000 0.789 154 A CB 0.297 19.286 19.000 -0.018 0.000 1.025 154 A HN 0.007 nan 8.150 nan 0.000 0.490 155 K N 0.924 121.481 120.400 0.261 0.000 2.464 155 K HA 0.536 4.845 4.320 -0.018 0.000 0.253 155 K C -1.256 175.486 176.600 0.237 0.000 0.933 155 K CA -0.256 56.214 56.287 0.306 0.000 0.801 155 K CB 1.875 34.712 32.500 0.562 0.000 1.271 155 K HN 0.623 nan 8.250 nan 0.000 0.430 156 I N 0.935 121.613 120.570 0.180 0.000 2.428 156 I HA 0.460 4.619 4.170 -0.018 0.000 0.296 156 I C 0.794 176.943 176.117 0.053 0.000 0.985 156 I CA -0.294 61.024 61.300 0.030 0.000 1.260 156 I CB 1.832 39.833 38.000 0.001 0.000 1.389 156 I HN 0.620 nan 8.210 nan 0.000 0.484 157 G N 6.061 114.608 108.800 -0.422 0.000 2.533 157 G HA2 0.718 4.667 3.960 -0.018 0.000 0.304 157 G HA3 0.718 4.667 3.960 -0.018 0.000 0.304 157 G C -1.121 173.495 174.900 -0.473 0.000 1.263 157 G CA -0.416 44.376 45.100 -0.514 0.000 0.964 157 G HN 0.305 nan 8.290 nan 0.000 0.479 158 I N 0.900 121.532 120.570 0.104 0.000 2.418 158 I HA 0.345 4.504 4.170 -0.018 0.000 0.287 158 I C -0.385 176.118 176.117 0.644 0.000 1.008 158 I CA -0.673 60.826 61.300 0.332 0.000 1.104 158 I CB 1.597 39.736 38.000 0.231 0.000 1.264 158 I HN 0.650 nan 8.210 nan 0.000 0.438 159 E N 7.380 128.003 120.200 0.706 0.000 2.133 159 E HA 0.551 4.890 4.350 -0.018 0.000 0.274 159 E C -1.411 175.432 176.600 0.405 0.000 0.930 159 E CA -0.602 56.127 56.400 0.548 0.000 0.770 159 E CB 1.354 31.260 29.700 0.344 0.000 1.104 159 E HN 0.498 nan 8.360 nan 0.000 0.403 160 L N 3.704 125.151 121.223 0.373 0.000 2.307 160 L HA 0.540 4.869 4.340 -0.018 0.000 0.282 160 L C 0.280 177.313 176.870 0.272 0.000 1.051 160 L CA -0.516 54.465 54.840 0.236 0.000 0.804 160 L CB 1.655 43.747 42.059 0.055 0.000 1.197 160 L HN 0.538 nan 8.230 nan 0.000 0.431 161 T N -0.613 114.103 114.554 0.270 0.000 2.853 161 T HA 0.274 4.613 4.350 -0.018 0.000 0.311 161 T C -0.867 174.005 174.700 0.286 0.000 1.307 161 T CA -0.606 61.683 62.100 0.315 0.000 1.019 161 T CB 1.599 70.683 68.868 0.359 0.000 1.264 161 T HN 0.754 nan 8.240 nan 0.000 0.497 162 D N 0.884 121.407 120.400 0.206 0.000 2.424 162 D HA 0.245 4.874 4.640 -0.018 0.000 0.220 162 D C 0.240 176.659 176.300 0.199 0.000 1.150 162 D CA -0.235 53.874 54.000 0.182 0.000 0.831 162 D CB 0.289 41.107 40.800 0.030 0.000 0.981 162 D HN 0.259 nan 8.370 nan 0.000 0.500 163 S N 0.849 116.671 115.700 0.204 0.000 2.498 163 S HA 0.412 4.871 4.470 -0.018 0.000 0.324 163 S C -1.879 172.687 174.600 -0.057 0.000 1.071 163 S CA -1.486 56.758 58.200 0.072 0.000 1.113 163 S CB 1.618 64.858 63.200 0.068 0.000 0.976 163 S HN -0.256 nan 8.310 nan 0.000 0.462 164 P HA -0.117 nan 4.420 nan 0.000 0.218 164 P C 0.988 178.164 177.300 -0.208 0.000 1.148 164 P CA 0.942 63.825 63.100 -0.362 0.000 0.822 164 P CB -0.121 31.459 31.700 -0.200 0.000 0.784 165 Y N 0.191 120.368 120.300 -0.205 0.000 2.274 165 Y HA -0.185 4.354 4.550 -0.019 0.000 0.290 165 Y C 1.953 177.775 175.900 -0.130 0.000 1.145 165 Y CA 1.194 59.214 58.100 -0.134 0.000 1.203 165 Y CB -0.734 37.669 38.460 -0.096 0.000 0.984 165 Y HN -0.275 nan 8.280 nan 0.000 0.533 166 V N -0.989 118.897 119.914 -0.047 0.000 2.379 166 V HA -0.265 3.844 4.120 -0.018 0.000 0.245 166 V C 2.279 178.242 176.094 -0.220 0.000 1.044 166 V CA 1.545 63.759 62.300 -0.143 0.000 1.036 166 V CB -0.585 31.188 31.823 -0.085 0.000 0.664 166 V HN 0.342 nan 8.190 nan 0.000 0.453 167 V N 0.425 120.198 119.914 -0.235 0.000 2.237 167 V HA -0.274 3.835 4.120 -0.018 0.000 0.245 167 V C 2.762 178.738 176.094 -0.197 0.000 1.046 167 V CA 2.139 64.295 62.300 -0.239 0.000 1.007 167 V CB -1.261 30.320 31.823 -0.403 0.000 0.638 167 V HN 0.548 nan 8.190 nan 0.000 0.445 168 A N -0.117 122.595 122.820 -0.180 0.000 1.884 168 A HA -0.280 4.029 4.320 -0.018 0.000 0.219 168 A C 2.464 179.967 177.584 -0.135 0.000 1.197 168 A CA 2.725 54.742 52.037 -0.032 0.000 0.637 168 A CB -0.931 18.022 19.000 -0.078 0.000 0.827 168 A HN 0.534 nan 8.150 nan 0.000 0.450 169 S N -0.733 114.789 115.700 -0.297 0.000 2.402 169 S HA -0.085 4.374 4.470 -0.018 0.000 0.229 169 S C 1.933 176.367 174.600 -0.277 0.000 1.021 169 S CA 1.468 59.475 58.200 -0.322 0.000 0.974 169 S CB -0.260 62.643 63.200 -0.495 0.000 0.800 169 S HN 0.471 nan 8.310 nan 0.000 0.484 170 M N 0.935 120.367 119.600 -0.280 0.000 2.254 170 M HA 0.061 4.530 4.480 -0.018 0.000 0.265 170 M C 2.152 178.316 176.300 -0.227 0.000 1.066 170 M CA 0.964 56.094 55.300 -0.284 0.000 1.123 170 M CB -0.948 31.468 32.600 -0.307 0.000 1.388 170 M HN 0.265 nan 8.290 nan 0.000 0.425 171 R N 0.531 120.899 120.500 -0.220 0.000 2.120 171 R HA -0.088 4.241 4.340 -0.018 0.000 0.234 171 R C 1.883 178.036 176.300 -0.246 0.000 1.123 171 R CA 1.181 57.135 56.100 -0.244 0.000 0.975 171 R CB -0.057 30.012 30.300 -0.385 0.000 0.866 171 R HN 0.331 nan 8.270 nan 0.000 0.446 172 I N -0.326 120.106 120.570 -0.231 0.000 2.400 172 I HA -0.155 4.004 4.170 -0.018 0.000 0.248 172 I C 1.883 177.904 176.117 -0.159 0.000 1.109 172 I CA 0.557 61.749 61.300 -0.181 0.000 1.425 172 I CB -0.013 37.910 38.000 -0.127 0.000 1.094 172 I HN 0.139 nan 8.210 nan 0.000 0.425 173 M N 0.241 119.735 119.600 -0.177 0.000 2.514 173 M HA 0.107 4.576 4.480 -0.018 0.000 0.258 173 M C 0.982 177.185 176.300 -0.161 0.000 1.119 173 M CA 0.677 55.872 55.300 -0.175 0.000 1.111 173 M CB -0.795 31.671 32.600 -0.222 0.000 1.390 173 M HN 0.306 nan 8.290 nan 0.000 0.475 174 T N -1.509 112.956 114.554 -0.149 0.000 2.864 174 T HA 0.660 4.999 4.350 -0.018 0.000 0.289 174 T C -0.435 174.240 174.700 -0.042 0.000 1.082 174 T CA -0.956 61.097 62.100 -0.078 0.000 1.009 174 T CB 2.157 70.996 68.868 -0.048 0.000 1.234 174 T HN 0.010 nan 8.240 nan 0.000 0.526 175 R N 1.205 121.707 120.500 0.002 0.000 2.234 175 R HA 0.587 4.916 4.340 -0.018 0.000 0.324 175 R C -0.141 176.191 176.300 0.053 0.000 1.054 175 R CA -0.377 55.722 56.100 -0.000 0.000 0.912 175 R CB 0.722 31.008 30.300 -0.023 0.000 1.030 175 R HN 0.598 nan 8.270 nan 0.000 0.455 176 M N 2.193 121.809 119.600 0.026 0.000 2.457 176 M HA 0.656 5.125 4.480 -0.018 0.000 0.300 176 M C -0.497 175.827 176.300 0.039 0.000 1.141 176 M CA -0.107 55.232 55.300 0.066 0.000 0.901 176 M CB 2.059 34.674 32.600 0.025 0.000 1.687 176 M HN 0.718 nan 8.290 nan 0.000 0.449 177 G N 2.268 111.106 108.800 0.064 0.000 2.325 177 G HA2 -0.060 3.889 3.960 -0.018 0.000 0.285 177 G HA3 -0.060 3.889 3.960 -0.018 0.000 0.285 177 G C -0.076 174.846 174.900 0.036 0.000 1.303 177 G CA -0.019 45.110 45.100 0.048 0.000 0.970 177 G HN 0.589 nan 8.290 nan 0.000 0.490 178 T N 0.932 115.502 114.554 0.026 0.000 2.788 178 T HA -0.111 4.228 4.350 -0.018 0.000 0.268 178 T C 2.872 177.572 174.700 0.001 0.000 1.044 178 T CA 3.018 65.125 62.100 0.012 0.000 1.139 178 T CB -0.555 68.319 68.868 0.009 0.000 0.867 178 T HN 1.424 nan 8.240 nan 0.000 0.454 179 S N 1.370 117.070 115.700 -0.000 0.000 2.419 179 S HA -0.087 4.372 4.470 -0.018 0.000 0.233 179 S C 2.135 176.727 174.600 -0.013 0.000 1.016 179 S CA 0.827 59.022 58.200 -0.009 0.000 0.974 179 S CB -0.929 62.264 63.200 -0.012 0.000 0.786 179 S HN 0.322 nan 8.310 nan 0.000 0.492 180 V N 2.245 122.155 119.914 -0.007 0.000 2.295 180 V HA -0.126 3.983 4.120 -0.018 0.000 0.246 180 V C 2.570 178.647 176.094 -0.028 0.000 1.049 180 V CA 1.817 64.109 62.300 -0.013 0.000 1.024 180 V CB -0.873 30.954 31.823 0.007 0.000 0.648 180 V HN 0.465 nan 8.190 nan 0.000 0.447 181 L N -0.355 120.852 121.223 -0.026 0.000 2.046 181 L HA -0.204 4.125 4.340 -0.018 0.000 0.208 181 L C 2.590 179.438 176.870 -0.037 0.000 1.077 181 L CA 1.721 56.534 54.840 -0.045 0.000 0.747 181 L CB -0.606 41.431 42.059 -0.036 0.000 0.896 181 L HN 0.404 nan 8.230 nan 0.000 0.432 182 E N -0.004 120.182 120.200 -0.024 0.000 2.106 182 E HA -0.175 4.164 4.350 -0.018 0.000 0.192 182 E C 2.283 178.871 176.600 -0.020 0.000 0.984 182 E CA 1.028 57.416 56.400 -0.020 0.000 0.806 182 E CB -0.128 29.563 29.700 -0.015 0.000 0.750 182 E HN 0.493 nan 8.360 nan 0.000 0.458 183 A N 1.114 123.921 122.820 -0.022 0.000 1.969 183 A HA -0.124 4.185 4.320 -0.018 0.000 0.218 183 A C 2.123 179.697 177.584 -0.017 0.000 1.169 183 A CA 0.727 52.752 52.037 -0.021 0.000 0.635 183 A CB -0.365 18.620 19.000 -0.025 0.000 0.810 183 A HN 0.210 nan 8.150 nan 0.000 0.445 184 L N -0.480 120.728 121.223 -0.024 0.000 2.017 184 L HA 0.132 4.461 4.340 -0.018 0.000 0.208 184 L C 1.801 178.668 176.870 -0.005 0.000 1.073 184 L CA 1.963 56.792 54.840 -0.018 0.000 0.745 184 L CB -1.246 40.779 42.059 -0.057 0.000 0.894 184 L HN 0.676 nan 8.230 nan 0.000 0.432 185 G N -0.615 108.176 108.800 -0.015 0.000 2.652 185 G HA2 -0.433 3.516 3.960 -0.018 0.000 0.318 185 G HA3 -0.433 3.516 3.960 -0.018 0.000 0.318 185 G C 0.531 175.438 174.900 0.010 0.000 1.295 185 G CA 0.593 45.690 45.100 -0.005 0.000 0.999 185 G HN 0.413 nan 8.290 nan 0.000 0.548 186 D N 2.301 122.717 120.400 0.025 0.000 2.370 186 D HA 0.380 5.009 4.640 -0.018 0.000 0.230 186 D C 1.336 177.678 176.300 0.069 0.000 1.143 186 D CA 0.893 54.922 54.000 0.048 0.000 0.834 186 D CB -0.382 40.440 40.800 0.036 0.000 0.944 186 D HN 0.666 nan 8.370 nan 0.000 0.504 187 G N 0.011 108.854 108.800 0.072 0.000 2.616 187 G HA2 0.099 4.048 3.960 -0.018 0.000 0.268 187 G HA3 0.099 4.048 3.960 -0.018 0.000 0.268 187 G C 0.197 175.186 174.900 0.148 0.000 1.213 187 G CA -0.495 44.653 45.100 0.080 0.000 0.926 187 G HN 0.023 nan 8.290 nan 0.000 0.523 188 E N -0.746 119.505 120.200 0.086 0.000 2.413 188 E HA 0.320 4.659 4.350 -0.018 0.000 0.263 188 E C -0.636 176.043 176.600 0.132 0.000 1.015 188 E CA 0.580 56.998 56.400 0.031 0.000 0.916 188 E CB 0.492 30.177 29.700 -0.024 0.000 0.947 188 E HN 0.361 nan 8.360 nan 0.000 0.440 189 F N 0.529 120.415 119.950 -0.106 0.000 2.631 189 F HA 0.474 4.990 4.527 -0.019 0.000 0.308 189 F C -1.109 174.552 175.800 -0.231 0.000 1.097 189 F CA -1.432 56.483 58.000 -0.142 0.000 0.952 189 F CB 0.702 39.618 39.000 -0.140 0.000 1.307 189 F HN 0.067 nan 8.300 nan 0.000 0.450 190 I N 2.650 123.090 120.570 -0.217 0.000 2.352 190 I HA 0.219 4.378 4.170 -0.018 0.000 0.290 190 I C -0.139 175.820 176.117 -0.263 0.000 1.036 190 I CA -0.620 60.437 61.300 -0.406 0.000 1.336 190 I CB 1.045 38.585 38.000 -0.766 0.000 1.407 190 I HN 0.661 nan 8.210 nan 0.000 0.497 191 K N 5.582 125.717 120.400 -0.441 0.000 2.310 191 K HA 0.303 4.612 4.320 -0.018 0.000 0.290 191 K C -0.879 175.673 176.600 -0.080 0.000 1.077 191 K CA -0.149 55.778 56.287 -0.600 0.000 0.922 191 K CB 0.420 32.400 32.500 -0.867 0.000 1.057 191 K HN 0.551 nan 8.250 nan 0.000 0.479 192 C N 4.622 124.083 119.300 0.268 0.000 2.301 192 C HA 0.408 4.857 4.460 -0.018 0.000 0.323 192 C C -0.707 174.619 174.990 0.561 0.000 1.265 192 C CA -1.104 58.161 59.018 0.412 0.000 1.503 192 C CB -0.348 27.669 27.740 0.461 0.000 2.195 192 C HN 0.649 nan 8.230 nan 0.000 0.477 193 L N 4.809 126.298 121.223 0.444 0.000 2.333 193 L HA 0.596 4.925 4.340 -0.018 0.000 0.280 193 L C -0.451 176.678 176.870 0.433 0.000 1.004 193 L CA 0.202 55.271 54.840 0.381 0.000 0.820 193 L CB 0.513 42.718 42.059 0.243 0.000 1.247 193 L HN 0.814 nan 8.230 nan 0.000 0.416 194 H N 3.337 122.599 119.070 0.321 0.000 2.679 194 H HA 0.623 5.168 4.556 -0.018 0.000 0.360 194 H C -1.783 173.715 175.328 0.282 0.000 1.105 194 H CA -0.409 55.827 56.048 0.313 0.000 1.196 194 H CB 2.064 31.943 29.762 0.196 0.000 1.636 194 H HN 0.656 nan 8.280 nan 0.000 0.531 195 S N 3.392 118.763 115.700 -0.547 0.000 2.547 195 S HA 0.200 4.659 4.470 -0.018 0.000 0.281 195 S C 1.139 175.153 174.600 -0.977 0.000 1.118 195 S CA -0.268 57.543 58.200 -0.648 0.000 0.947 195 S CB 1.188 64.220 63.200 -0.280 0.000 1.053 195 S HN 0.555 nan 8.310 nan 0.000 0.482 196 V N 2.220 121.721 119.914 -0.689 0.000 2.913 196 V HA 0.272 4.381 4.120 -0.018 0.000 0.260 196 V C 1.527 177.205 176.094 -0.692 0.000 1.098 196 V CA 1.241 63.233 62.300 -0.514 0.000 1.121 196 V CB -1.641 29.983 31.823 -0.330 0.000 0.714 196 V HN 1.876 nan 8.190 nan 0.000 0.487 197 G N -0.919 107.362 108.800 -0.865 0.000 2.182 197 G HA2 -0.234 3.715 3.960 -0.018 0.000 0.248 197 G HA3 -0.234 3.715 3.960 -0.018 0.000 0.248 197 G C -0.020 174.651 174.900 -0.380 0.000 1.042 197 G CA -0.032 44.454 45.100 -1.023 0.000 0.775 197 G HN 0.803 nan 8.290 nan 0.000 0.501 198 C N 2.077 121.215 119.300 -0.270 0.000 3.273 198 C HA 0.424 4.873 4.460 -0.018 0.000 0.227 198 C C -1.286 173.641 174.990 -0.106 0.000 1.409 198 C CA -1.420 57.506 59.018 -0.153 0.000 1.516 198 C CB 0.286 27.936 27.740 -0.149 0.000 1.853 198 C HN 0.531 nan 8.230 nan 0.000 0.472 199 P HA 0.178 nan 4.420 nan 0.000 0.269 199 P C -0.594 176.676 177.300 -0.051 0.000 1.215 199 P CA 0.420 63.483 63.100 -0.061 0.000 0.780 199 P CB 0.986 32.658 31.700 -0.045 0.000 0.898 200 L N 2.739 123.934 121.223 -0.047 0.000 2.379 200 L HA 0.428 4.757 4.340 -0.018 0.000 0.269 200 L C -1.645 175.204 176.870 -0.036 0.000 1.084 200 L CA -2.312 52.505 54.840 -0.038 0.000 0.802 200 L CB 0.447 42.484 42.059 -0.036 0.000 1.175 200 L HN 0.278 nan 8.230 nan 0.000 0.448 201 P HA 0.101 nan 4.420 nan 0.000 0.269 201 P C -0.609 176.677 177.300 -0.023 0.000 1.215 201 P CA -0.327 62.760 63.100 -0.023 0.000 0.780 201 P CB 0.670 32.359 31.700 -0.017 0.000 0.898 202 L N 2.899 124.109 121.223 -0.021 0.000 2.455 202 L HA 0.003 4.332 4.340 -0.018 0.000 0.272 202 L C 1.729 178.589 176.870 -0.016 0.000 1.174 202 L CA 0.084 54.911 54.840 -0.022 0.000 0.869 202 L CB 0.266 42.314 42.059 -0.018 0.000 1.130 202 L HN 0.313 nan 8.230 nan 0.000 0.474 203 K N 1.917 122.307 120.400 -0.017 0.000 2.323 203 K HA 0.175 4.484 4.320 -0.018 0.000 0.197 203 K C 0.107 176.703 176.600 -0.007 0.000 1.043 203 K CA 0.629 56.909 56.287 -0.012 0.000 0.997 203 K CB 0.279 32.772 32.500 -0.012 0.000 0.807 203 K HN 0.366 nan 8.250 nan 0.000 0.497 204 K N 1.111 121.507 120.400 -0.008 0.000 2.385 204 K HA 0.392 4.701 4.320 -0.018 0.000 0.248 204 K C -2.560 174.040 176.600 0.000 0.000 0.955 204 K CA -2.225 54.061 56.287 -0.001 0.000 0.816 204 K CB 1.353 33.854 32.500 0.001 0.000 1.250 204 K HN -0.125 nan 8.250 nan 0.000 0.434 205 P HA 0.100 nan 4.420 nan 0.000 0.268 205 P C -0.489 176.820 177.300 0.015 0.000 1.205 205 P CA -0.604 62.501 63.100 0.009 0.000 0.771 205 P CB 0.505 32.212 31.700 0.011 0.000 0.858 206 L N 4.048 125.281 121.223 0.016 0.000 2.276 206 L HA 0.279 4.608 4.340 -0.018 0.000 0.286 206 L C -0.629 176.267 176.870 0.044 0.000 1.061 206 L CA -0.427 54.429 54.840 0.026 0.000 0.807 206 L CB 1.098 43.166 42.059 0.015 0.000 1.177 206 L HN 0.089 nan 8.230 nan 0.000 0.429 207 V N 6.009 125.966 119.914 0.071 0.000 2.394 207 V HA 0.353 4.462 4.120 -0.018 0.000 0.282 207 V C 0.122 176.283 176.094 0.112 0.000 1.031 207 V CA -0.741 61.604 62.300 0.075 0.000 0.881 207 V CB 1.149 33.011 31.823 0.065 0.000 0.982 207 V HN 0.921 nan 8.190 nan 0.000 0.451 208 N N 4.675 123.421 118.700 0.077 0.000 2.716 208 N HA -0.217 4.512 4.740 -0.018 0.000 0.250 208 N C 0.528 176.128 175.510 0.150 0.000 1.033 208 N CA 1.029 54.133 53.050 0.090 0.000 0.727 208 N CB -1.138 37.389 38.487 0.066 0.000 0.950 208 N HN 0.904 nan 8.380 nan 0.000 0.541 209 N N -2.302 116.470 118.700 0.120 0.000 2.708 209 N HA -0.232 4.497 4.740 -0.018 0.000 0.249 209 N C -0.791 174.816 175.510 0.161 0.000 1.097 209 N CA 1.186 54.302 53.050 0.110 0.000 0.710 209 N CB -1.054 37.486 38.487 0.088 0.000 1.032 209 N HN 0.638 nan 8.380 nan 0.000 0.551 210 W N 1.052 122.344 121.300 -0.013 0.000 2.391 210 W HA 0.577 5.228 4.660 -0.015 0.000 0.312 210 W C -0.502 176.001 176.519 -0.026 0.000 1.003 210 W CA -0.827 56.502 57.345 -0.026 0.000 1.375 210 W CB 0.734 30.184 29.460 -0.016 0.000 1.253 210 W HN 0.081 nan 8.180 nan 0.000 0.416 211 A N 5.217 127.830 122.820 -0.345 0.000 2.454 211 A HA 0.520 4.829 4.320 -0.018 0.000 0.260 211 A C -0.099 177.299 177.584 -0.311 0.000 1.106 211 A CA 0.446 52.326 52.037 -0.263 0.000 0.780 211 A CB -0.282 18.560 19.000 -0.263 0.000 1.044 211 A HN 0.862 nan 8.150 nan 0.000 0.498 212 C N 1.341 120.573 119.300 -0.114 0.000 3.307 212 C HA 0.756 5.205 4.460 -0.018 0.000 0.333 212 C C -0.936 174.023 174.990 -0.052 0.000 1.291 212 C CA -1.004 57.986 59.018 -0.047 0.000 1.273 212 C CB 1.522 29.375 27.740 0.188 0.000 1.580 212 C HN 0.797 nan 8.230 nan 0.000 0.481 213 N N 1.490 120.145 118.700 -0.075 0.000 2.762 213 N HA 0.429 5.158 4.740 -0.018 0.000 0.252 213 N C -2.160 173.367 175.510 0.028 0.000 1.269 213 N CA -1.492 51.533 53.050 -0.042 0.000 0.799 213 N CB 1.652 40.076 38.487 -0.106 0.000 1.173 213 N HN 0.498 nan 8.380 nan 0.000 0.516 214 P HA -0.057 nan 4.420 nan 0.000 0.214 214 P C 0.735 178.079 177.300 0.073 0.000 1.162 214 P CA 1.243 64.384 63.100 0.069 0.000 0.879 214 P CB 0.570 32.307 31.700 0.063 0.000 0.786 215 E N -0.533 119.704 120.200 0.062 0.000 2.187 215 E HA -0.146 4.193 4.350 -0.018 0.000 0.199 215 E C 1.467 178.114 176.600 0.079 0.000 1.004 215 E CA 1.031 57.467 56.400 0.061 0.000 0.813 215 E CB -0.849 28.878 29.700 0.045 0.000 0.736 215 E HN 0.291 nan 8.360 nan 0.000 0.468 216 L N 0.248 121.539 121.223 0.114 0.000 2.728 216 L HA 0.183 4.512 4.340 -0.018 0.000 0.238 216 L C 0.175 177.187 176.870 0.236 0.000 1.143 216 L CA -0.300 54.634 54.840 0.157 0.000 0.937 216 L CB 0.152 42.330 42.059 0.198 0.000 1.225 216 L HN -0.094 nan 8.230 nan 0.000 0.507 217 T N 2.409 117.077 114.554 0.189 0.000 2.928 217 T HA 0.286 4.625 4.350 -0.018 0.000 0.305 217 T C -0.420 174.409 174.700 0.217 0.000 1.035 217 T CA 0.546 62.769 62.100 0.206 0.000 1.145 217 T CB 1.087 70.045 68.868 0.151 0.000 0.963 217 T HN -0.018 nan 8.240 nan 0.000 0.545 218 L N 4.544 125.930 121.223 0.271 0.000 2.676 218 L HA 0.511 4.840 4.340 -0.018 0.000 0.262 218 L C -1.882 175.177 176.870 0.315 0.000 0.932 218 L CA -0.382 54.622 54.840 0.275 0.000 0.932 218 L CB 1.409 43.639 42.059 0.285 0.000 1.355 218 L HN 0.524 nan 8.230 nan 0.000 0.421 219 I N 5.041 125.763 120.570 0.254 0.000 2.405 219 I HA 0.784 4.943 4.170 -0.018 0.000 0.280 219 I C 0.212 176.398 176.117 0.115 0.000 1.027 219 I CA -0.077 61.346 61.300 0.205 0.000 1.161 219 I CB 1.607 39.734 38.000 0.211 0.000 1.300 219 I HN 0.704 nan 8.210 nan 0.000 0.463 220 A N 5.022 127.846 122.820 0.006 0.000 2.340 220 A HA 0.882 5.191 4.320 -0.018 0.000 0.331 220 A C -1.074 176.258 177.584 -0.420 0.000 1.140 220 A CA -0.498 51.456 52.037 -0.138 0.000 0.801 220 A CB 0.504 19.339 19.000 -0.276 0.000 1.234 220 A HN 0.688 nan 8.150 nan 0.000 0.469 221 H N 0.385 119.383 119.070 -0.121 0.000 2.589 221 H HA 0.603 5.148 4.556 -0.019 0.000 0.351 221 H C -1.373 173.858 175.328 -0.162 0.000 1.074 221 H CA -0.575 55.423 56.048 -0.083 0.000 1.203 221 H CB 1.356 31.125 29.762 0.011 0.000 1.558 221 H HN 0.367 nan 8.280 nan 0.000 0.522 222 L N 4.877 126.058 121.223 -0.069 0.000 2.488 222 L HA 0.282 4.611 4.340 -0.018 0.000 0.250 222 L C -1.767 175.059 176.870 -0.073 0.000 1.280 222 L CA -1.165 53.604 54.840 -0.119 0.000 0.929 222 L CB 1.395 43.328 42.059 -0.211 0.000 1.200 222 L HN 0.522 nan 8.230 nan 0.000 0.495 223 P HA -0.176 nan 4.420 nan 0.000 0.217 223 P C 0.562 177.819 177.300 -0.072 0.000 1.148 223 P CA 1.330 64.406 63.100 -0.040 0.000 0.828 223 P CB 0.477 32.172 31.700 -0.008 0.000 0.783 224 D N -0.403 119.961 120.400 -0.060 0.000 2.269 224 D HA -0.070 4.559 4.640 -0.018 0.000 0.208 224 D C 1.776 178.023 176.300 -0.088 0.000 0.963 224 D CA 0.842 54.803 54.000 -0.066 0.000 0.864 224 D CB -0.150 40.625 40.800 -0.041 0.000 0.936 224 D HN 0.294 nan 8.370 nan 0.000 0.505 225 R N 0.040 120.478 120.500 -0.105 0.000 2.397 225 R HA 0.173 4.502 4.340 -0.018 0.000 0.241 225 R C -0.016 176.178 176.300 -0.176 0.000 0.914 225 R CA -0.346 55.677 56.100 -0.129 0.000 1.071 225 R CB 0.672 30.901 30.300 -0.119 0.000 1.116 225 R HN -0.158 nan 8.270 nan 0.000 0.524 226 R N 1.254 121.649 120.500 -0.174 0.000 3.416 226 R HA -0.188 4.141 4.340 -0.018 0.000 0.263 226 R C -1.109 175.046 176.300 -0.241 0.000 1.053 226 R CA 0.971 56.938 56.100 -0.222 0.000 0.705 226 R CB -2.457 27.672 30.300 -0.285 0.000 1.124 226 R HN 0.496 nan 8.270 nan 0.000 0.444 227 E N -0.054 120.043 120.200 -0.171 0.000 2.238 227 E HA 0.638 4.977 4.350 -0.018 0.000 0.267 227 E C -0.105 176.440 176.600 -0.091 0.000 0.887 227 E CA -0.909 55.409 56.400 -0.136 0.000 0.769 227 E CB 1.838 31.471 29.700 -0.111 0.000 1.187 227 E HN 0.091 nan 8.360 nan 0.000 0.416 228 I N 3.194 123.741 120.570 -0.037 0.000 2.436 228 I HA 0.426 4.585 4.170 -0.018 0.000 0.289 228 I C -0.746 175.403 176.117 0.054 0.000 1.010 228 I CA -0.512 60.763 61.300 -0.041 0.000 1.098 228 I CB 1.340 39.355 38.000 0.025 0.000 1.266 228 I HN 0.330 nan 8.210 nan 0.000 0.434 229 I N 4.991 125.589 120.570 0.046 0.000 2.468 229 I HA 0.361 4.520 4.170 -0.018 0.000 0.285 229 I C -0.516 175.821 176.117 0.367 0.000 1.039 229 I CA -0.261 61.175 61.300 0.227 0.000 1.074 229 I CB 1.987 40.159 38.000 0.286 0.000 1.228 229 I HN 0.482 nan 8.210 nan 0.000 0.436 230 S N 6.676 122.685 115.700 0.514 0.000 2.538 230 S HA 0.753 5.212 4.470 -0.018 0.000 0.288 230 S C -1.502 173.479 174.600 0.635 0.000 1.108 230 S CA -0.391 58.118 58.200 0.515 0.000 0.971 230 S CB 1.424 64.856 63.200 0.387 0.000 1.041 230 S HN 0.429 nan 8.310 nan 0.000 0.483 231 F N 3.090 123.206 119.950 0.276 0.000 2.574 231 F HA 0.636 5.152 4.527 -0.019 0.000 0.313 231 F C 0.772 176.571 175.800 -0.001 0.000 1.130 231 F CA 0.572 58.561 58.000 -0.018 0.000 0.936 231 F CB 1.722 40.563 39.000 -0.265 0.000 1.219 231 F HN 0.930 nan 8.300 nan 0.000 0.445 232 G N 2.648 111.128 108.800 -0.533 0.000 2.234 232 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.235 232 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.235 232 G C -0.098 174.767 174.900 -0.059 0.000 0.997 232 G CA 0.138 45.045 45.100 -0.322 0.000 0.623 232 G HN 1.036 nan 8.290 nan 0.000 0.514 233 S N -0.017 115.735 115.700 0.087 0.000 2.473 233 S HA 0.622 5.081 4.470 -0.018 0.000 0.307 233 S C 1.162 175.950 174.600 0.314 0.000 1.094 233 S CA 0.762 59.092 58.200 0.217 0.000 1.070 233 S CB 1.462 64.809 63.200 0.245 0.000 1.019 233 S HN 1.321 nan 8.310 nan 0.000 0.480 234 G N 2.625 111.611 108.800 0.311 0.000 3.042 234 G HA2 0.142 4.091 3.960 -0.018 0.000 0.212 234 G HA3 0.142 4.091 3.960 -0.018 0.000 0.212 234 G C -0.258 174.889 174.900 0.411 0.000 1.166 234 G CA 0.034 45.258 45.100 0.206 0.000 0.767 234 G HN 0.685 nan 8.290 nan 0.000 0.546 235 Y N 1.088 121.589 120.300 0.335 0.000 2.331 235 Y HA 0.447 4.986 4.550 -0.017 0.000 0.338 235 Y C 1.305 177.333 175.900 0.213 0.000 0.992 235 Y CA 0.135 58.432 58.100 0.329 0.000 1.121 235 Y CB 1.226 39.825 38.460 0.232 0.000 1.184 235 Y HN 0.350 nan 8.280 nan 0.000 0.469 236 G N 3.920 112.695 108.800 -0.041 0.000 2.690 236 G HA2 -0.448 3.501 3.960 -0.018 0.000 0.334 236 G HA3 -0.448 3.501 3.960 -0.018 0.000 0.334 236 G C 1.305 176.155 174.900 -0.083 0.000 1.250 236 G CA 0.644 45.665 45.100 -0.133 0.000 0.994 236 G HN 1.339 nan 8.290 nan 0.000 0.549 237 G N 0.074 108.939 108.800 0.108 0.000 2.470 237 G HA2 -0.098 3.851 3.960 -0.018 0.000 0.220 237 G HA3 -0.098 3.851 3.960 -0.018 0.000 0.220 237 G C 1.497 176.484 174.900 0.145 0.000 1.121 237 G CA 1.501 46.670 45.100 0.115 0.000 0.766 237 G HN 0.781 nan 8.290 nan 0.000 0.553 238 N N 0.128 118.939 118.700 0.185 0.000 2.396 238 N HA -0.029 4.700 4.740 -0.018 0.000 0.180 238 N C 2.131 177.701 175.510 0.101 0.000 1.028 238 N CA 1.200 54.362 53.050 0.186 0.000 0.893 238 N CB 0.118 38.745 38.487 0.233 0.000 0.967 238 N HN 0.473 nan 8.380 nan 0.000 0.440 239 S N -0.374 115.308 115.700 -0.030 0.000 2.619 239 S HA 0.196 4.655 4.470 -0.018 0.000 0.238 239 S C 0.435 174.844 174.600 -0.318 0.000 1.068 239 S CA -0.472 57.515 58.200 -0.355 0.000 0.926 239 S CB 0.099 63.075 63.200 -0.373 0.000 0.864 239 S HN 0.008 nan 8.310 nan 0.000 0.493 240 L N 3.246 124.337 121.223 -0.220 0.000 2.358 240 L HA 0.424 4.753 4.340 -0.018 0.000 0.274 240 L C 0.659 177.427 176.870 -0.171 0.000 1.136 240 L CA -0.296 54.384 54.840 -0.266 0.000 0.970 240 L CB 0.481 42.309 42.059 -0.385 0.000 1.314 240 L HN 0.253 nan 8.230 nan 0.000 0.427 241 L N 1.504 122.657 121.223 -0.117 0.000 2.376 241 L HA -0.021 4.308 4.340 -0.018 0.000 0.219 241 L C 2.426 179.408 176.870 0.188 0.000 1.133 241 L CA 0.785 55.666 54.840 0.068 0.000 0.816 241 L CB -0.386 41.770 42.059 0.161 0.000 0.933 241 L HN 0.743 nan 8.230 nan 0.000 0.449 242 G N 0.449 109.243 108.800 -0.010 0.000 2.432 242 G HA2 -0.271 3.678 3.960 -0.018 0.000 0.219 242 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.219 242 G C 1.644 176.608 174.900 0.107 0.000 1.135 242 G CA 0.729 45.912 45.100 0.138 0.000 0.767 242 G HN 0.303 nan 8.290 nan 0.000 0.550 243 K N -0.084 120.319 120.400 0.006 0.000 1.979 243 K HA 0.039 4.348 4.320 -0.018 0.000 0.213 243 K C 2.419 179.048 176.600 0.047 0.000 1.036 243 K CA 1.221 57.493 56.287 -0.025 0.000 0.954 243 K CB -0.101 32.337 32.500 -0.105 0.000 0.743 243 K HN 0.020 nan 8.250 nan 0.000 0.443 244 K N 0.153 120.593 120.400 0.068 0.000 2.099 244 K HA 0.077 4.386 4.320 -0.018 0.000 0.203 244 K C 2.097 178.847 176.600 0.249 0.000 1.047 244 K CA 1.090 57.421 56.287 0.074 0.000 0.963 244 K CB -0.401 32.189 32.500 0.149 0.000 0.759 244 K HN 0.290 nan 8.250 nan 0.000 0.451 245 C N 0.248 119.756 119.300 0.347 0.000 2.413 245 C HA -0.077 4.372 4.460 -0.018 0.000 0.277 245 C C 2.404 177.696 174.990 0.504 0.000 1.228 245 C CA 0.478 59.801 59.018 0.509 0.000 1.731 245 C CB -0.797 27.170 27.740 0.379 0.000 2.042 245 C HN 0.400 nan 8.230 nan 0.000 0.468 246 F N 2.004 122.137 119.950 0.305 0.000 2.074 246 F HA 0.183 4.699 4.527 -0.019 0.000 0.290 246 F C 2.367 178.408 175.800 0.401 0.000 1.118 246 F CA 1.475 59.683 58.000 0.346 0.000 1.199 246 F CB -1.143 38.101 39.000 0.406 0.000 1.012 246 F HN 0.124 nan 8.300 nan 0.000 0.472 247 A N -0.256 122.955 122.820 0.653 0.000 2.119 247 A HA 0.085 4.394 4.320 -0.018 0.000 0.216 247 A C 2.124 180.092 177.584 0.639 0.000 1.152 247 A CA 1.212 53.675 52.037 0.711 0.000 0.708 247 A CB -0.574 18.565 19.000 0.232 0.000 0.805 247 A HN 0.491 nan 8.150 nan 0.000 0.460 248 L N -2.334 119.105 121.223 0.360 0.000 2.519 248 L HA 0.132 4.461 4.340 -0.018 0.000 0.194 248 L C 2.670 179.681 176.870 0.235 0.000 1.072 248 L CA 0.132 55.116 54.840 0.240 0.000 0.845 248 L CB -0.396 41.645 42.059 -0.030 0.000 1.138 248 L HN 0.202 nan 8.230 nan 0.000 0.487 249 R N 0.413 121.042 120.500 0.215 0.000 2.060 249 R HA -0.051 4.278 4.340 -0.018 0.000 0.225 249 R C 2.172 178.566 176.300 0.156 0.000 1.155 249 R CA 1.121 57.297 56.100 0.127 0.000 0.930 249 R CB -0.330 29.896 30.300 -0.122 0.000 0.829 249 R HN 0.145 nan 8.270 nan 0.000 0.433 250 I N 1.319 122.010 120.570 0.202 0.000 2.163 250 I HA -0.235 3.924 4.170 -0.018 0.000 0.243 250 I C 2.584 178.751 176.117 0.084 0.000 1.085 250 I CA 1.515 62.890 61.300 0.126 0.000 1.347 250 I CB -1.459 36.580 38.000 0.064 0.000 1.044 250 I HN 0.213 nan 8.210 nan 0.000 0.408 251 A N 1.031 123.962 122.820 0.184 0.000 1.930 251 A HA -0.183 4.126 4.320 -0.018 0.000 0.217 251 A C 2.522 179.947 177.584 -0.265 0.000 1.175 251 A CA 2.128 54.157 52.037 -0.013 0.000 0.627 251 A CB -0.798 18.247 19.000 0.075 0.000 0.815 251 A HN 0.573 nan 8.150 nan 0.000 0.443 252 S N 0.243 115.935 115.700 -0.013 0.000 2.382 252 S HA -0.238 4.221 4.470 -0.018 0.000 0.228 252 S C 1.962 176.524 174.600 -0.062 0.000 1.027 252 S CA 1.449 59.696 58.200 0.078 0.000 0.991 252 S CB -0.378 63.060 63.200 0.397 0.000 0.823 252 S HN 0.660 nan 8.310 nan 0.000 0.469 253 R N 1.406 121.844 120.500 -0.105 0.000 2.075 253 R HA 0.231 4.560 4.340 -0.018 0.000 0.226 253 R C 2.282 178.292 176.300 -0.483 0.000 1.114 253 R CA 1.050 56.912 56.100 -0.396 0.000 0.972 253 R CB -0.788 29.414 30.300 -0.163 0.000 0.869 253 R HN 0.438 nan 8.270 nan 0.000 0.437 254 L N 0.457 121.455 121.223 -0.375 0.000 2.043 254 L HA -0.169 4.160 4.340 -0.018 0.000 0.212 254 L C 2.628 179.097 176.870 -0.668 0.000 1.075 254 L CA 1.571 56.195 54.840 -0.360 0.000 0.752 254 L CB -0.747 41.209 42.059 -0.172 0.000 0.891 254 L HN 0.440 nan 8.230 nan 0.000 0.432 255 A N -0.166 121.909 122.820 -1.241 0.000 1.902 255 A HA -0.238 4.071 4.320 -0.018 0.000 0.217 255 A C 2.428 179.439 177.584 -0.955 0.000 1.181 255 A CA 1.810 52.722 52.037 -1.874 0.000 0.623 255 A CB -0.463 17.471 19.000 -1.778 0.000 0.818 255 A HN 0.318 nan 8.150 nan 0.000 0.443 256 K N 0.087 119.957 120.400 -0.883 0.000 2.057 256 K HA -0.197 4.112 4.320 -0.018 0.000 0.207 256 K C 1.714 177.918 176.600 -0.661 0.000 1.049 256 K CA 1.831 57.463 56.287 -1.092 0.000 0.931 256 K CB -0.206 31.586 32.500 -1.180 0.000 0.714 256 K HN 0.645 nan 8.250 nan 0.000 0.440 257 E N 0.028 119.935 120.200 -0.488 0.000 2.208 257 E HA -0.135 4.204 4.350 -0.018 0.000 0.193 257 E C 1.321 177.827 176.600 -0.155 0.000 0.988 257 E CA 1.023 57.259 56.400 -0.275 0.000 0.828 257 E CB 0.183 29.751 29.700 -0.221 0.000 0.763 257 E HN 0.433 nan 8.360 nan 0.000 0.478 258 E N -1.058 119.049 120.200 -0.155 0.000 2.489 258 E HA 0.130 4.469 4.350 -0.018 0.000 0.204 258 E C 0.677 177.388 176.600 0.185 0.000 1.006 258 E CA 0.276 56.718 56.400 0.069 0.000 0.936 258 E CB 1.244 31.115 29.700 0.286 0.000 1.002 258 E HN 0.280 nan 8.360 nan 0.000 0.488 259 G N 1.428 110.298 108.800 0.117 0.000 2.134 259 G HA2 -0.175 3.774 3.960 -0.018 0.000 0.209 259 G HA3 -0.175 3.774 3.960 -0.018 0.000 0.209 259 G C -0.166 174.930 174.900 0.326 0.000 0.993 259 G CA 0.215 45.463 45.100 0.247 0.000 0.669 259 G HN 0.235 nan 8.290 nan 0.000 0.519 260 W N -0.986 120.385 121.300 0.119 0.000 3.349 260 W HA 0.852 5.501 4.660 -0.019 0.000 0.325 260 W C -0.883 175.694 176.519 0.096 0.000 1.198 260 W CA -1.578 55.799 57.345 0.053 0.000 0.985 260 W CB 0.726 30.175 29.460 -0.018 0.000 1.556 260 W HN 0.121 nan 8.180 nan 0.000 0.610 261 L N 1.331 122.733 121.223 0.298 0.000 2.431 261 L HA 0.699 5.028 4.340 -0.018 0.000 0.266 261 L C -0.530 176.511 176.870 0.286 0.000 0.978 261 L CA -1.004 53.913 54.840 0.128 0.000 0.822 261 L CB 1.915 43.975 42.059 0.002 0.000 1.310 261 L HN 0.582 nan 8.230 nan 0.000 0.409 262 A N 2.465 125.409 122.820 0.208 0.000 2.310 262 A HA 0.799 5.108 4.320 -0.018 0.000 0.304 262 A C -0.875 176.993 177.584 0.474 0.000 1.231 262 A CA -0.495 51.759 52.037 0.361 0.000 0.799 262 A CB 0.843 19.887 19.000 0.072 0.000 1.162 262 A HN 0.590 nan 8.150 nan 0.000 0.486 263 E N 0.736 121.250 120.200 0.524 0.000 2.317 263 E HA 0.183 4.522 4.350 -0.018 0.000 0.270 263 E C -0.975 175.872 176.600 0.410 0.000 0.885 263 E CA -0.581 56.122 56.400 0.505 0.000 0.760 263 E CB 1.568 31.615 29.700 0.579 0.000 1.227 263 E HN 0.792 nan 8.360 nan 0.000 0.434 264 H N 2.604 121.816 119.070 0.237 0.000 2.966 264 H HA 0.251 4.795 4.556 -0.020 0.000 0.217 264 H C -0.606 174.793 175.328 0.119 0.000 1.906 264 H CA 0.038 56.151 56.048 0.109 0.000 1.351 264 H CB -0.123 29.703 29.762 0.105 0.000 1.722 264 H HN 0.189 nan 8.280 nan 0.000 0.562 265 M N 3.390 123.087 119.600 0.163 0.000 2.395 265 M HA 0.171 4.640 4.480 -0.018 0.000 0.307 265 M C -0.863 175.451 176.300 0.023 0.000 1.091 265 M CA -1.405 53.921 55.300 0.042 0.000 0.919 265 M CB 2.441 35.115 32.600 0.122 0.000 1.662 265 M HN 0.252 nan 8.290 nan 0.000 0.440 266 L N 1.625 122.812 121.223 -0.061 0.000 2.436 266 L HA 0.683 5.012 4.340 -0.018 0.000 0.265 266 L C -0.983 175.910 176.870 0.038 0.000 1.168 266 L CA 0.129 54.965 54.840 -0.006 0.000 0.815 266 L CB 0.125 42.155 42.059 -0.048 0.000 1.109 266 L HN 0.564 nan 8.230 nan 0.000 0.462 267 I N 3.196 123.822 120.570 0.095 0.000 2.436 267 I HA 0.534 4.693 4.170 -0.018 0.000 0.289 267 I C -0.771 175.452 176.117 0.178 0.000 1.010 267 I CA -0.663 60.721 61.300 0.140 0.000 1.098 267 I CB 1.757 39.845 38.000 0.148 0.000 1.266 267 I HN 0.710 nan 8.210 nan 0.000 0.434 268 L N 3.579 124.922 121.223 0.199 0.000 2.371 268 L HA 1.015 5.344 4.340 -0.018 0.000 0.262 268 L C -0.168 176.830 176.870 0.213 0.000 1.006 268 L CA -0.471 54.487 54.840 0.197 0.000 0.818 268 L CB 1.662 43.794 42.059 0.122 0.000 1.354 268 L HN 0.506 nan 8.230 nan 0.000 0.415 269 G N 1.789 110.643 108.800 0.089 0.000 2.322 269 G HA2 0.633 4.582 3.960 -0.018 0.000 0.309 269 G HA3 0.633 4.582 3.960 -0.018 0.000 0.309 269 G C -1.161 173.677 174.900 -0.104 0.000 1.121 269 G CA -0.459 44.448 45.100 -0.322 0.000 0.886 269 G HN 0.882 nan 8.290 nan 0.000 0.447 270 I N 1.726 122.269 120.570 -0.044 0.000 2.433 270 I HA 0.586 4.745 4.170 -0.018 0.000 0.292 270 I C -0.530 175.701 176.117 0.189 0.000 1.001 270 I CA -0.464 60.925 61.300 0.149 0.000 1.119 270 I CB 2.061 40.240 38.000 0.299 0.000 1.289 270 I HN 0.387 nan 8.210 nan 0.000 0.438 271 T N 6.184 120.800 114.554 0.104 0.000 2.812 271 T HA 0.360 4.699 4.350 -0.018 0.000 0.282 271 T C -0.318 174.139 174.700 -0.405 0.000 0.990 271 T CA -0.757 61.304 62.100 -0.064 0.000 0.960 271 T CB 1.078 69.903 68.868 -0.072 0.000 0.948 271 T HN 0.731 nan 8.240 nan 0.000 0.438 272 N N 3.075 121.258 118.700 -0.862 0.000 2.418 272 N HA 0.342 5.071 4.740 -0.018 0.000 0.283 272 N C -2.268 172.597 175.510 -1.075 0.000 1.267 272 N CA -2.151 49.825 53.050 -1.789 0.000 0.975 272 N CB -0.208 37.074 38.487 -2.008 0.000 1.167 272 N HN 0.094 nan 8.380 nan 0.000 0.581 273 P HA -0.009 nan 4.420 nan 0.000 0.226 273 P C 0.418 177.520 177.300 -0.331 0.000 1.153 273 P CA 1.043 63.825 63.100 -0.530 0.000 0.777 273 P CB 0.172 31.637 31.700 -0.392 0.000 0.794 274 E N -1.173 118.830 120.200 -0.329 0.000 2.427 274 E HA 0.058 4.397 4.350 -0.018 0.000 0.196 274 E C 1.693 178.202 176.600 -0.152 0.000 1.028 274 E CA 0.950 57.237 56.400 -0.187 0.000 0.864 274 E CB -0.695 28.922 29.700 -0.138 0.000 0.813 274 E HN 0.256 nan 8.360 nan 0.000 0.514 275 G N 1.534 110.216 108.800 -0.198 0.000 2.175 275 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.244 275 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.244 275 G C 0.466 175.326 174.900 -0.066 0.000 0.982 275 G CA 0.377 45.403 45.100 -0.123 0.000 0.641 275 G HN 0.246 nan 8.290 nan 0.000 0.527 276 K N 1.049 121.421 120.400 -0.046 0.000 2.448 276 K HA 0.481 4.790 4.320 -0.018 0.000 0.278 276 K C 0.380 177.096 176.600 0.194 0.000 1.009 276 K CA 0.332 56.682 56.287 0.104 0.000 0.995 276 K CB 0.444 33.075 32.500 0.219 0.000 0.917 276 K HN 0.333 nan 8.250 nan 0.000 0.481 277 K N 3.319 123.819 120.400 0.166 0.000 2.378 277 K HA 0.369 4.678 4.320 -0.018 0.000 0.252 277 K C -1.159 175.463 176.600 0.036 0.000 0.931 277 K CA -0.735 55.621 56.287 0.114 0.000 0.794 277 K CB 0.964 33.453 32.500 -0.019 0.000 1.181 277 K HN 0.489 nan 8.250 nan 0.000 0.425 278 K N 2.281 122.680 120.400 -0.000 0.000 2.435 278 K HA 0.337 4.646 4.320 -0.018 0.000 0.251 278 K C -1.484 175.007 176.600 -0.182 0.000 0.954 278 K CA -0.859 55.371 56.287 -0.095 0.000 0.820 278 K CB 1.635 34.007 32.500 -0.215 0.000 1.292 278 K HN 0.352 nan 8.250 nan 0.000 0.436 279 Y N 1.249 121.586 120.300 0.061 0.000 2.342 279 Y HA 0.487 5.025 4.550 -0.019 0.000 0.334 279 Y C -0.140 175.805 175.900 0.074 0.000 1.067 279 Y CA -0.747 57.399 58.100 0.077 0.000 1.128 279 Y CB 1.110 39.609 38.460 0.065 0.000 1.200 279 Y HN 0.161 nan 8.280 nan 0.000 0.464 280 L N 2.604 123.970 121.223 0.238 0.000 2.388 280 L HA 0.925 5.254 4.340 -0.018 0.000 0.264 280 L C -0.604 176.350 176.870 0.139 0.000 0.998 280 L CA -1.200 53.740 54.840 0.168 0.000 0.817 280 L CB 2.129 44.271 42.059 0.138 0.000 1.338 280 L HN 0.680 nan 8.230 nan 0.000 0.414 281 A N 1.595 124.471 122.820 0.093 0.000 2.356 281 A HA 0.986 5.295 4.320 -0.018 0.000 0.323 281 A C -0.937 176.607 177.584 -0.067 0.000 1.119 281 A CA -0.441 51.622 52.037 0.044 0.000 0.790 281 A CB 1.843 20.893 19.000 0.084 0.000 1.273 281 A HN 0.819 nan 8.150 nan 0.000 0.452 282 A N 0.256 122.975 122.820 -0.168 0.000 2.459 282 A HA 0.763 5.072 4.320 -0.018 0.000 0.296 282 A C -0.490 176.793 177.584 -0.502 0.000 1.039 282 A CA 0.186 51.972 52.037 -0.418 0.000 0.698 282 A CB 1.206 19.839 19.000 -0.612 0.000 1.261 282 A HN 2.327 nan 8.150 nan 0.000 0.405 283 A N 2.232 124.792 122.820 -0.433 0.000 2.293 283 A HA 0.787 5.096 4.320 -0.018 0.000 0.312 283 A C -1.217 176.309 177.584 -0.097 0.000 1.309 283 A CA -0.236 51.695 52.037 -0.177 0.000 0.839 283 A CB -0.187 18.945 19.000 0.221 0.000 1.155 283 A HN 0.708 nan 8.150 nan 0.000 0.501 284 F N 1.880 121.788 119.950 -0.070 0.000 2.546 284 F HA 0.632 5.150 4.527 -0.014 0.000 0.320 284 F C -2.386 173.362 175.800 -0.088 0.000 1.076 284 F CA -2.909 55.046 58.000 -0.074 0.000 0.928 284 F CB 1.319 40.272 39.000 -0.078 0.000 1.189 284 F HN 0.263 nan 8.300 nan 0.000 0.465 285 P HA 0.128 nan 4.420 nan 0.000 0.271 285 P C -0.432 176.970 177.300 0.170 0.000 1.244 285 P CA -0.427 62.785 63.100 0.186 0.000 0.793 285 P CB 0.426 32.182 31.700 0.094 0.000 0.984 286 S N 0.509 116.354 115.700 0.240 0.000 2.576 286 S HA 0.337 4.796 4.470 -0.018 0.000 0.272 286 S C 0.847 175.494 174.600 0.078 0.000 1.352 286 S CA 0.117 58.425 58.200 0.179 0.000 1.021 286 S CB -0.623 62.703 63.200 0.211 0.000 0.887 286 S HN 0.789 nan 8.310 nan 0.000 0.542 287 A N 0.339 123.191 122.820 0.054 0.000 2.861 287 A HA -0.186 4.123 4.320 -0.018 0.000 0.261 287 A C 1.059 178.625 177.584 -0.029 0.000 1.351 287 A CA 0.728 52.772 52.037 0.011 0.000 0.904 287 A CB -2.586 16.403 19.000 -0.018 0.000 1.076 287 A HN 1.194 nan 8.150 nan 0.000 0.729 288 C N -1.483 117.819 119.300 0.004 0.000 3.336 288 C HA 0.580 5.029 4.460 -0.018 0.000 0.291 288 C C 1.902 176.971 174.990 0.131 0.000 1.363 288 C CA 0.355 59.325 59.018 -0.081 0.000 1.737 288 C CB -0.399 27.247 27.740 -0.158 0.000 2.274 288 C HN 2.358 nan 8.230 nan 0.000 0.663 289 G N 1.426 110.369 108.800 0.238 0.000 2.135 289 G HA2 -0.178 3.771 3.960 -0.018 0.000 0.183 289 G HA3 -0.178 3.771 3.960 -0.018 0.000 0.183 289 G C 0.821 175.989 174.900 0.446 0.000 1.004 289 G CA 0.160 45.456 45.100 0.327 0.000 0.677 289 G HN 0.446 nan 8.290 nan 0.000 0.512 290 K N -0.340 120.317 120.400 0.427 0.000 2.026 290 K HA -0.070 4.239 4.320 -0.018 0.000 0.208 290 K C 2.529 179.213 176.600 0.140 0.000 1.048 290 K CA 1.827 58.271 56.287 0.260 0.000 0.929 290 K CB -0.310 32.217 32.500 0.045 0.000 0.713 290 K HN 0.330 nan 8.250 nan 0.000 0.439 291 T N 1.584 116.195 114.554 0.095 0.000 2.788 291 T HA -0.137 4.202 4.350 -0.018 0.000 0.268 291 T C 1.680 176.400 174.700 0.034 0.000 1.044 291 T CA 1.094 63.205 62.100 0.019 0.000 1.139 291 T CB -0.233 68.644 68.868 0.016 0.000 0.867 291 T HN 0.268 nan 8.240 nan 0.000 0.454 292 N N 0.888 119.658 118.700 0.115 0.000 2.142 292 N HA -0.067 4.662 4.740 -0.018 0.000 0.186 292 N C 1.914 177.495 175.510 0.118 0.000 1.023 292 N CA 0.950 54.078 53.050 0.130 0.000 0.852 292 N CB -0.240 38.365 38.487 0.198 0.000 0.998 292 N HN 0.226 nan 8.380 nan 0.000 0.424 293 L N 1.464 122.800 121.223 0.187 0.000 2.056 293 L HA 0.032 4.361 4.340 -0.018 0.000 0.207 293 L C 2.221 179.155 176.870 0.107 0.000 1.078 293 L CA 1.645 56.600 54.840 0.192 0.000 0.749 293 L CB -0.936 41.360 42.059 0.395 0.000 0.901 293 L HN 0.125 nan 8.230 nan 0.000 0.433 294 A N -0.162 122.697 122.820 0.067 0.000 2.067 294 A HA -0.087 4.222 4.320 -0.018 0.000 0.219 294 A C 1.766 179.338 177.584 -0.021 0.000 1.158 294 A CA 1.609 53.659 52.037 0.021 0.000 0.661 294 A CB -0.633 18.360 19.000 -0.012 0.000 0.801 294 A HN 0.627 nan 8.150 nan 0.000 0.452 295 M N -2.123 117.449 119.600 -0.048 0.000 2.911 295 M HA 0.464 4.933 4.480 -0.018 0.000 0.381 295 M C 0.040 176.324 176.300 -0.027 0.000 1.287 295 M CA -0.319 54.941 55.300 -0.066 0.000 0.858 295 M CB -0.053 32.451 32.600 -0.161 0.000 1.385 295 M HN 0.204 nan 8.290 nan 0.000 0.504 296 M N 2.848 122.451 119.600 0.006 0.000 2.251 296 M HA 0.057 4.526 4.480 -0.018 0.000 0.343 296 M C -0.516 175.785 176.300 0.002 0.000 1.245 296 M CA 0.907 56.212 55.300 0.009 0.000 1.061 296 M CB 0.421 33.029 32.600 0.012 0.000 1.723 296 M HN 0.475 nan 8.290 nan 0.000 0.449 297 N N 7.229 125.924 118.700 -0.009 0.000 2.521 297 N HA 0.398 5.127 4.740 -0.018 0.000 0.236 297 N C -2.522 172.980 175.510 -0.013 0.000 1.067 297 N CA -1.651 51.393 53.050 -0.011 0.000 0.939 297 N CB 0.652 39.123 38.487 -0.026 0.000 1.201 297 N HN 0.333 nan 8.380 nan 0.000 0.511 298 P HA 0.064 nan 4.420 nan 0.000 0.271 298 P C 0.609 177.902 177.300 -0.011 0.000 1.220 298 P CA -0.119 62.979 63.100 -0.004 0.000 0.768 298 P CB 0.859 32.593 31.700 0.057 0.000 0.848 299 T N 0.646 115.169 114.554 -0.052 0.000 2.951 299 T HA -0.001 4.338 4.350 -0.018 0.000 0.268 299 T C 1.068 175.756 174.700 -0.020 0.000 1.073 299 T CA 0.339 62.408 62.100 -0.051 0.000 1.134 299 T CB -0.464 68.349 68.868 -0.092 0.000 0.884 299 T HN 0.223 nan 8.240 nan 0.000 0.479 300 L N 3.229 124.438 121.223 -0.023 0.000 2.477 300 L HA 0.278 4.607 4.340 -0.018 0.000 0.272 300 L C -2.207 174.770 176.870 0.179 0.000 1.157 300 L CA -2.134 52.728 54.840 0.037 0.000 0.889 300 L CB 0.195 42.190 42.059 -0.107 0.000 1.158 300 L HN 0.082 nan 8.230 nan 0.000 0.473 301 P HA 0.060 nan 4.420 nan 0.000 0.266 301 P C 0.826 178.214 177.300 0.146 0.000 1.195 301 P CA 0.511 63.680 63.100 0.114 0.000 0.768 301 P CB 0.878 32.618 31.700 0.066 0.000 0.838 302 G N 0.402 109.235 108.800 0.054 0.000 2.268 302 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.240 302 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.240 302 G C -0.408 174.401 174.900 -0.152 0.000 1.010 302 G CA -0.521 44.536 45.100 -0.071 0.000 0.618 302 G HN 0.407 nan 8.290 nan 0.000 0.516 303 W N 1.435 122.697 121.300 -0.064 0.000 2.261 303 W HA 0.688 5.338 4.660 -0.016 0.000 0.323 303 W C 0.667 177.155 176.519 -0.052 0.000 1.243 303 W CA -0.139 57.161 57.345 -0.074 0.000 1.210 303 W CB 0.888 30.304 29.460 -0.075 0.000 1.149 303 W HN 0.153 nan 8.180 nan 0.000 0.562 304 K N 2.241 122.735 120.400 0.156 0.000 2.471 304 K HA 0.578 4.887 4.320 -0.018 0.000 0.252 304 K C -1.683 174.984 176.600 0.113 0.000 0.938 304 K CA -0.607 55.736 56.287 0.093 0.000 0.796 304 K CB 1.516 34.029 32.500 0.022 0.000 1.161 304 K HN 0.308 nan 8.250 nan 0.000 0.425 305 V N 3.706 123.676 119.914 0.094 0.000 2.435 305 V HA 0.377 4.486 4.120 -0.018 0.000 0.290 305 V C -0.574 175.553 176.094 0.054 0.000 1.030 305 V CA -0.594 61.754 62.300 0.080 0.000 0.881 305 V CB 1.617 33.484 31.823 0.074 0.000 0.983 305 V HN 0.821 nan 8.190 nan 0.000 0.445 306 E N 2.043 122.277 120.200 0.056 0.000 2.266 306 E HA 0.402 4.741 4.350 -0.018 0.000 0.268 306 E C -1.343 175.316 176.600 0.099 0.000 0.879 306 E CA -0.569 55.872 56.400 0.068 0.000 0.762 306 E CB 2.322 32.069 29.700 0.078 0.000 1.199 306 E HN 0.696 nan 8.360 nan 0.000 0.422 307 C N 3.559 122.913 119.300 0.089 0.000 2.325 307 C HA 0.286 4.735 4.460 -0.018 0.000 0.347 307 C C 1.427 176.526 174.990 0.182 0.000 1.263 307 C CA -0.312 58.769 59.018 0.105 0.000 1.806 307 C CB -0.574 27.183 27.740 0.030 0.000 2.405 307 C HN 0.699 nan 8.230 nan 0.000 0.537 308 V N 5.535 125.594 119.914 0.243 0.000 2.492 308 V HA 0.352 4.461 4.120 -0.018 0.000 0.241 308 V C 1.443 177.716 176.094 0.298 0.000 1.041 308 V CA 1.472 63.957 62.300 0.307 0.000 1.057 308 V CB -0.536 31.456 31.823 0.282 0.000 0.711 308 V HN 1.033 nan 8.190 nan 0.000 0.468 309 G N -0.159 108.791 108.800 0.249 0.000 2.677 309 G HA2 0.471 4.420 3.960 -0.018 0.000 0.291 309 G HA3 0.471 4.420 3.960 -0.018 0.000 0.291 309 G C -0.810 174.218 174.900 0.214 0.000 1.435 309 G CA 0.412 45.677 45.100 0.274 0.000 0.826 309 G HN 0.152 nan 8.290 nan 0.000 0.491 310 D N -1.264 119.285 120.400 0.248 0.000 2.433 310 D HA 0.165 4.794 4.640 -0.018 0.000 0.211 310 D C 0.333 176.686 176.300 0.090 0.000 1.114 310 D CA 0.226 54.289 54.000 0.105 0.000 0.837 310 D CB 1.296 42.091 40.800 -0.008 0.000 0.984 310 D HN 0.322 nan 8.370 nan 0.000 0.505 311 D N -0.582 119.887 120.400 0.115 0.000 2.017 311 D HA 0.294 4.923 4.640 -0.018 0.000 0.336 311 D C -0.365 176.024 176.300 0.148 0.000 1.104 311 D CA 0.185 54.257 54.000 0.119 0.000 0.965 311 D CB 1.231 42.122 40.800 0.152 0.000 1.864 311 D HN 0.085 nan 8.370 nan 0.000 0.538 312 I N 1.116 121.750 120.570 0.107 0.000 2.569 312 I HA 0.666 4.825 4.170 -0.018 0.000 0.290 312 I C -1.198 174.972 176.117 0.089 0.000 1.088 312 I CA -1.046 60.319 61.300 0.109 0.000 1.047 312 I CB 2.299 40.316 38.000 0.029 0.000 1.237 312 I HN 0.016 nan 8.210 nan 0.000 0.421 313 A N 5.636 128.577 122.820 0.202 0.000 2.355 313 A HA 0.785 5.094 4.320 -0.018 0.000 0.317 313 A C -1.944 175.927 177.584 0.479 0.000 1.094 313 A CA -0.368 51.805 52.037 0.227 0.000 0.764 313 A CB 0.985 20.114 19.000 0.216 0.000 1.230 313 A HN 0.600 nan 8.150 nan 0.000 0.448 314 W N 2.055 123.450 121.300 0.158 0.000 2.475 314 W HA 0.701 5.349 4.660 -0.019 0.000 0.317 314 W C -0.361 176.233 176.519 0.124 0.000 1.046 314 W CA -1.097 56.386 57.345 0.230 0.000 1.215 314 W CB 1.154 30.708 29.460 0.157 0.000 1.335 314 W HN 0.530 nan 8.180 nan 0.000 0.471 315 M N 3.286 123.108 119.600 0.370 0.000 2.457 315 M HA 0.488 4.957 4.480 -0.018 0.000 0.300 315 M C -0.515 175.833 176.300 0.080 0.000 1.141 315 M CA -0.862 54.513 55.300 0.125 0.000 0.901 315 M CB 3.263 35.882 32.600 0.031 0.000 1.687 315 M HN 0.260 nan 8.290 nan 0.000 0.449 316 K N 2.073 122.437 120.400 -0.060 0.000 2.525 316 K HA 0.538 4.847 4.320 -0.018 0.000 0.254 316 K C -1.701 174.815 176.600 -0.141 0.000 0.934 316 K CA -0.556 55.710 56.287 -0.035 0.000 0.802 316 K CB 1.802 34.309 32.500 0.011 0.000 1.295 316 K HN 0.510 nan 8.250 nan 0.000 0.433 317 F N 3.499 123.445 119.950 -0.007 0.000 2.578 317 F HA 0.004 4.520 4.527 -0.018 0.000 0.381 317 F C 1.169 176.951 175.800 -0.030 0.000 1.069 317 F CA 0.281 58.260 58.000 -0.034 0.000 1.231 317 F CB 0.283 39.245 39.000 -0.065 0.000 1.086 317 F HN 0.598 nan 8.300 nan 0.000 0.564 318 D N 2.016 122.494 120.400 0.131 0.000 2.478 318 D HA 0.336 4.965 4.640 -0.018 0.000 0.269 318 D C 1.073 177.411 176.300 0.063 0.000 1.232 318 D CA -0.329 53.709 54.000 0.064 0.000 1.059 318 D CB 0.168 40.979 40.800 0.019 0.000 1.104 318 D HN 0.445 nan 8.370 nan 0.000 0.566 319 A N -1.020 121.817 122.820 0.028 0.000 2.131 319 A HA -0.179 4.130 4.320 -0.018 0.000 0.220 319 A C 1.645 179.236 177.584 0.012 0.000 1.158 319 A CA 1.222 53.267 52.037 0.014 0.000 0.665 319 A CB -0.541 18.460 19.000 0.003 0.000 0.795 319 A HN 0.465 nan 8.150 nan 0.000 0.460 320 Q N -2.067 117.747 119.800 0.023 0.000 2.319 320 Q HA 0.236 4.565 4.340 -0.018 0.000 0.209 320 Q C 1.196 177.212 176.000 0.027 0.000 0.884 320 Q CA 0.763 56.575 55.803 0.016 0.000 0.938 320 Q CB 0.427 29.174 28.738 0.014 0.000 1.098 320 Q HN 0.994 nan 8.270 nan 0.000 0.517 321 G N 1.690 110.527 108.800 0.062 0.000 2.175 321 G HA2 -0.209 3.740 3.960 -0.018 0.000 0.244 321 G HA3 -0.209 3.740 3.960 -0.018 0.000 0.244 321 G C 0.066 175.111 174.900 0.243 0.000 0.982 321 G CA -0.184 44.977 45.100 0.103 0.000 0.641 321 G HN 0.280 nan 8.290 nan 0.000 0.527 322 N N 0.282 119.074 118.700 0.153 0.000 2.513 322 N HA 0.314 5.043 4.740 -0.018 0.000 0.268 322 N C -0.039 175.503 175.510 0.053 0.000 1.180 322 N CA -0.192 52.922 53.050 0.107 0.000 0.948 322 N CB 1.640 40.149 38.487 0.037 0.000 1.083 322 N HN 0.250 nan 8.380 nan 0.000 0.455 323 L N 3.767 124.916 121.223 -0.123 0.000 2.325 323 L HA 0.154 4.483 4.340 -0.018 0.000 0.284 323 L C 0.065 176.792 176.870 -0.239 0.000 1.089 323 L CA 0.035 54.576 54.840 -0.498 0.000 0.836 323 L CB -0.051 41.619 42.059 -0.648 0.000 1.184 323 L HN 0.263 nan 8.230 nan 0.000 0.444 324 R N 4.783 125.161 120.500 -0.204 0.000 2.346 324 R HA 0.737 5.066 4.340 -0.018 0.000 0.311 324 R C -0.742 175.498 176.300 -0.100 0.000 0.983 324 R CA -0.509 55.514 56.100 -0.129 0.000 0.880 324 R CB 1.508 31.748 30.300 -0.101 0.000 1.100 324 R HN 0.702 nan 8.270 nan 0.000 0.453 325 A N 4.366 127.134 122.820 -0.086 0.000 2.343 325 A HA 0.644 4.953 4.320 -0.018 0.000 0.316 325 A C -0.066 177.496 177.584 -0.037 0.000 1.104 325 A CA -0.867 51.157 52.037 -0.021 0.000 0.768 325 A CB 0.760 19.765 19.000 0.008 0.000 1.213 325 A HN 0.782 nan 8.150 nan 0.000 0.456 326 I N -0.229 120.345 120.570 0.008 0.000 2.648 326 I HA 0.616 4.775 4.170 -0.018 0.000 0.304 326 I C -0.270 175.827 176.117 -0.034 0.000 1.009 326 I CA -0.972 60.305 61.300 -0.038 0.000 1.114 326 I CB 1.991 39.945 38.000 -0.077 0.000 1.293 326 I HN 0.504 nan 8.210 nan 0.000 0.449 327 N N 6.031 124.713 118.700 -0.030 0.000 2.408 327 N HA 0.375 5.104 4.740 -0.018 0.000 0.257 327 N C -1.868 173.527 175.510 -0.192 0.000 1.064 327 N CA -2.440 50.583 53.050 -0.044 0.000 0.952 327 N CB 0.998 39.557 38.487 0.119 0.000 1.093 327 N HN 0.448 nan 8.380 nan 0.000 0.490 328 P HA 0.041 nan 4.420 nan 0.000 0.249 328 P C -0.543 176.506 177.300 -0.419 0.000 1.229 328 P CA 0.627 63.323 63.100 -0.673 0.000 0.788 328 P CB 0.401 31.146 31.700 -1.591 0.000 1.072 329 E N -0.010 120.046 120.200 -0.240 0.000 2.280 329 E HA 0.199 4.537 4.350 -0.018 0.000 0.261 329 E C 0.121 176.698 176.600 -0.039 0.000 1.088 329 E CA -0.522 55.790 56.400 -0.148 0.000 0.915 329 E CB 0.462 30.097 29.700 -0.109 0.000 1.141 329 E HN -0.168 nan 8.360 nan 0.000 0.433 330 N N -0.506 118.159 118.700 -0.057 0.000 2.200 330 N HA 0.189 4.918 4.740 -0.018 0.000 0.224 330 N C -0.812 174.598 175.510 -0.165 0.000 1.179 330 N CA -0.027 53.038 53.050 0.025 0.000 0.877 330 N CB 1.059 39.546 38.487 -0.001 0.000 1.072 330 N HN 0.536 nan 8.380 nan 0.000 0.519 331 G N -1.002 107.608 108.800 -0.317 0.000 2.550 331 G HA2 0.437 4.386 3.960 -0.018 0.000 0.293 331 G HA3 0.437 4.386 3.960 -0.018 0.000 0.293 331 G C -1.906 172.717 174.900 -0.462 0.000 1.402 331 G CA -0.693 44.108 45.100 -0.498 0.000 0.784 331 G HN -0.009 nan 8.290 nan 0.000 0.482 332 F N -0.056 119.920 119.950 0.044 0.000 2.467 332 F HA 0.610 5.126 4.527 -0.017 0.000 0.336 332 F C -0.547 175.316 175.800 0.106 0.000 1.123 332 F CA -1.306 56.751 58.000 0.094 0.000 0.964 332 F CB 2.128 41.235 39.000 0.178 0.000 1.136 332 F HN 0.285 nan 8.300 nan 0.000 0.447 333 F N 3.008 122.963 119.950 0.008 0.000 2.334 333 F HA 0.664 5.181 4.527 -0.017 0.000 0.343 333 F C 0.358 175.932 175.800 -0.378 0.000 1.136 333 F CA -1.071 56.816 58.000 -0.188 0.000 1.237 333 F CB 0.043 38.969 39.000 -0.123 0.000 1.525 333 F HN 0.489 nan 8.300 nan 0.000 0.528 334 G N 2.377 110.511 108.800 -1.109 0.000 2.400 334 G HA2 0.446 4.394 3.960 -0.018 0.000 0.301 334 G HA3 0.446 4.394 3.960 -0.018 0.000 0.301 334 G C -0.881 173.262 174.900 -1.262 0.000 1.154 334 G CA -0.637 43.701 45.100 -1.270 0.000 0.852 334 G HN 0.228 nan 8.290 nan 0.000 0.511 335 V N 2.088 121.609 119.914 -0.654 0.000 2.493 335 V HA 0.171 4.280 4.120 -0.018 0.000 0.292 335 V C 1.531 177.343 176.094 -0.471 0.000 1.016 335 V CA 0.768 62.784 62.300 -0.473 0.000 1.097 335 V CB 0.566 32.239 31.823 -0.251 0.000 0.947 335 V HN 0.984 nan 8.190 nan 0.000 0.479 336 A N 8.192 130.686 122.820 -0.542 0.000 1.854 336 A HA 0.137 4.446 4.320 -0.018 0.000 0.214 336 A C -1.255 175.638 177.584 -1.151 0.000 1.192 336 A CA 0.684 52.219 52.037 -0.837 0.000 0.611 336 A CB -1.109 17.321 19.000 -0.949 0.000 0.832 336 A HN 0.714 nan 8.150 nan 0.000 0.442 337 P HA 0.274 nan 4.420 nan 0.000 0.266 337 P C 0.846 178.022 177.300 -0.208 0.000 1.195 337 P CA 1.760 64.613 63.100 -0.412 0.000 0.768 337 P CB 0.498 32.098 31.700 -0.168 0.000 0.838 338 G N 1.402 110.205 108.800 0.005 0.000 2.225 338 G HA2 -0.218 3.731 3.960 -0.018 0.000 0.254 338 G HA3 -0.218 3.731 3.960 -0.018 0.000 0.254 338 G C 0.158 175.106 174.900 0.080 0.000 0.988 338 G CA 0.147 45.282 45.100 0.058 0.000 0.625 338 G HN 0.600 nan 8.290 nan 0.000 0.527 339 T N 1.893 116.493 114.554 0.078 0.000 2.729 339 T HA 0.588 4.927 4.350 -0.018 0.000 0.296 339 T C 0.356 175.259 174.700 0.337 0.000 0.928 339 T CA 0.600 62.800 62.100 0.167 0.000 1.045 339 T CB 1.369 70.288 68.868 0.085 0.000 0.902 339 T HN 1.301 nan 8.240 nan 0.000 0.500 340 S N 1.806 117.575 115.700 0.116 0.000 2.627 340 S HA 0.475 4.934 4.470 -0.018 0.000 0.283 340 S C 1.065 175.646 174.600 -0.033 0.000 1.127 340 S CA -0.905 57.319 58.200 0.041 0.000 0.863 340 S CB 1.176 64.360 63.200 -0.026 0.000 1.121 340 S HN 0.186 nan 8.310 nan 0.000 0.479 341 V N 1.892 121.778 119.914 -0.047 0.000 2.392 341 V HA -0.171 3.938 4.120 -0.018 0.000 0.249 341 V C 2.600 178.631 176.094 -0.106 0.000 1.059 341 V CA 2.230 64.491 62.300 -0.065 0.000 1.051 341 V CB -0.998 30.792 31.823 -0.055 0.000 0.658 341 V HN 0.920 nan 8.190 nan 0.000 0.455 342 K N 0.002 120.319 120.400 -0.139 0.000 2.097 342 K HA -0.162 4.147 4.320 -0.018 0.000 0.206 342 K C 2.278 178.674 176.600 -0.340 0.000 1.049 342 K CA 1.998 58.159 56.287 -0.210 0.000 0.933 342 K CB -0.280 32.090 32.500 -0.218 0.000 0.717 342 K HN 0.761 nan 8.250 nan 0.000 0.442 343 T N -2.206 112.113 114.554 -0.392 0.000 2.953 343 T HA 0.008 4.347 4.350 -0.018 0.000 0.247 343 T C 0.944 175.506 174.700 -0.230 0.000 1.029 343 T CA 0.397 62.119 62.100 -0.631 0.000 1.144 343 T CB 0.087 68.527 68.868 -0.713 0.000 0.870 343 T HN -0.091 nan 8.240 nan 0.000 0.446 344 N N 2.036 120.668 118.700 -0.115 0.000 2.752 344 N HA 0.337 5.066 4.740 -0.018 0.000 0.260 344 N C -2.358 173.116 175.510 -0.059 0.000 1.562 344 N CA -2.168 50.854 53.050 -0.048 0.000 0.788 344 N CB 1.607 40.092 38.487 -0.002 0.000 1.192 344 N HN 0.087 nan 8.380 nan 0.000 0.503 345 P HA -0.080 nan 4.420 nan 0.000 0.219 345 P C 0.711 177.973 177.300 -0.064 0.000 1.146 345 P CA 1.042 64.105 63.100 -0.061 0.000 0.808 345 P CB 0.573 32.238 31.700 -0.058 0.000 0.779 346 N N 0.007 118.666 118.700 -0.069 0.000 2.270 346 N HA -0.048 4.681 4.740 -0.018 0.000 0.181 346 N C 1.851 177.288 175.510 -0.122 0.000 1.016 346 N CA 1.250 54.252 53.050 -0.081 0.000 0.870 346 N CB -0.631 37.811 38.487 -0.074 0.000 0.979 346 N HN 0.110 nan 8.380 nan 0.000 0.431 347 A N 1.873 124.603 122.820 -0.150 0.000 1.873 347 A HA -0.055 4.254 4.320 -0.018 0.000 0.215 347 A C 2.112 179.544 177.584 -0.253 0.000 1.186 347 A CA 0.726 52.610 52.037 -0.256 0.000 0.616 347 A CB -0.408 18.445 19.000 -0.244 0.000 0.823 347 A HN 0.055 nan 8.150 nan 0.000 0.442 348 I N 0.373 120.864 120.570 -0.132 0.000 2.145 348 I HA -0.294 3.865 4.170 -0.018 0.000 0.244 348 I C 2.278 178.339 176.117 -0.094 0.000 1.075 348 I CA 1.862 63.116 61.300 -0.077 0.000 1.332 348 I CB -1.283 36.697 38.000 -0.033 0.000 1.033 348 I HN 0.390 nan 8.210 nan 0.000 0.410 349 K N 0.084 120.432 120.400 -0.086 0.000 2.026 349 K HA -0.141 4.168 4.320 -0.018 0.000 0.208 349 K C 2.049 178.603 176.600 -0.077 0.000 1.048 349 K CA 2.006 58.252 56.287 -0.068 0.000 0.929 349 K CB -0.328 32.142 32.500 -0.050 0.000 0.713 349 K HN 0.340 nan 8.250 nan 0.000 0.439 350 T N 2.285 116.779 114.554 -0.100 0.000 2.746 350 T HA -0.120 4.219 4.350 -0.018 0.000 0.267 350 T C 1.792 176.432 174.700 -0.101 0.000 1.039 350 T CA 1.471 63.523 62.100 -0.081 0.000 1.142 350 T CB -0.319 68.510 68.868 -0.064 0.000 0.866 350 T HN 0.404 nan 8.240 nan 0.000 0.444 351 I N -0.575 119.887 120.570 -0.180 0.000 3.646 351 I HA 0.184 4.343 4.170 -0.018 0.000 0.301 351 I C 1.465 177.553 176.117 -0.049 0.000 1.276 351 I CA 0.486 61.685 61.300 -0.167 0.000 1.254 351 I CB -0.477 37.341 38.000 -0.303 0.000 1.020 351 I HN 0.123 nan 8.210 nan 0.000 0.473 352 Q N 2.387 122.131 119.800 -0.094 0.000 2.320 352 Q HA 0.179 4.508 4.340 -0.018 0.000 0.201 352 Q C -0.094 175.907 176.000 0.002 0.000 0.910 352 Q CA 0.114 55.821 55.803 -0.159 0.000 0.946 352 Q CB 0.364 29.008 28.738 -0.155 0.000 1.062 352 Q HN 0.675 nan 8.270 nan 0.000 0.503 353 K N -1.117 119.309 120.400 0.044 0.000 2.546 353 K HA 0.281 4.590 4.320 -0.018 0.000 0.264 353 K C -0.736 175.934 176.600 0.117 0.000 0.937 353 K CA -0.825 55.519 56.287 0.096 0.000 0.833 353 K CB 1.087 33.634 32.500 0.079 0.000 1.378 353 K HN -0.206 nan 8.250 nan 0.000 0.432 354 N N 0.063 118.869 118.700 0.175 0.000 2.725 354 N HA -0.134 4.595 4.740 -0.018 0.000 0.249 354 N C -1.251 174.395 175.510 0.226 0.000 1.103 354 N CA 1.612 54.803 53.050 0.235 0.000 0.707 354 N CB -1.349 37.245 38.487 0.178 0.000 1.043 354 N HN 0.786 nan 8.380 nan 0.000 0.553 355 T N 0.624 115.314 114.554 0.226 0.000 2.863 355 T HA 0.696 5.035 4.350 -0.018 0.000 0.285 355 T C 0.591 175.409 174.700 0.197 0.000 1.009 355 T CA -0.484 61.679 62.100 0.106 0.000 0.989 355 T CB 2.017 70.836 68.868 -0.083 0.000 1.004 355 T HN 0.050 nan 8.240 nan 0.000 0.455 356 I N 2.862 123.485 120.570 0.088 0.000 2.362 356 I HA 0.451 4.610 4.170 -0.018 0.000 0.289 356 I C -0.914 175.244 176.117 0.069 0.000 0.994 356 I CA -0.678 60.754 61.300 0.219 0.000 1.158 356 I CB 1.036 39.127 38.000 0.152 0.000 1.315 356 I HN 0.492 nan 8.210 nan 0.000 0.451 357 F N 3.244 123.378 119.950 0.307 0.000 2.425 357 F HA 0.527 5.041 4.527 -0.020 0.000 0.331 357 F C 0.434 176.391 175.800 0.262 0.000 1.085 357 F CA -0.426 57.735 58.000 0.268 0.000 1.028 357 F CB 2.070 41.245 39.000 0.292 0.000 1.177 357 F HN 0.237 nan 8.300 nan 0.000 0.487 358 T N 2.544 117.312 114.554 0.356 0.000 2.881 358 T HA 0.245 4.584 4.350 -0.018 0.000 0.291 358 T C -0.572 174.232 174.700 0.173 0.000 0.990 358 T CA -0.881 61.366 62.100 0.246 0.000 0.976 358 T CB 0.881 69.850 68.868 0.167 0.000 0.970 358 T HN 0.605 nan 8.240 nan 0.000 0.438 359 N N 0.288 119.098 118.700 0.185 0.000 2.747 359 N HA -0.136 4.593 4.740 -0.018 0.000 0.249 359 N C 0.038 175.646 175.510 0.163 0.000 1.107 359 N CA 1.089 54.244 53.050 0.176 0.000 0.707 359 N CB -1.825 36.618 38.487 -0.074 0.000 1.054 359 N HN 0.703 nan 8.380 nan 0.000 0.555 360 V N -3.401 116.666 119.914 0.255 0.000 3.096 360 V HA 0.930 5.039 4.120 -0.018 0.000 0.319 360 V C 0.923 177.169 176.094 0.253 0.000 1.082 360 V CA -0.631 61.839 62.300 0.283 0.000 1.022 360 V CB 1.762 33.853 31.823 0.447 0.000 1.103 360 V HN 0.296 nan 8.190 nan 0.000 0.455 361 A N 1.308 124.242 122.820 0.189 0.000 2.366 361 A HA 0.524 4.833 4.320 -0.018 0.000 0.249 361 A C 0.127 177.762 177.584 0.084 0.000 1.084 361 A CA -0.262 51.838 52.037 0.105 0.000 0.794 361 A CB 0.253 19.256 19.000 0.004 0.000 1.034 361 A HN 1.056 nan 8.150 nan 0.000 0.491 362 E N 0.454 120.685 120.200 0.051 0.000 2.187 362 E HA 0.443 4.782 4.350 -0.018 0.000 0.268 362 E C -0.097 176.487 176.600 -0.026 0.000 0.896 362 E CA -0.527 55.880 56.400 0.012 0.000 0.766 362 E CB 1.157 30.872 29.700 0.024 0.000 1.142 362 E HN 0.801 nan 8.360 nan 0.000 0.408 363 T N 0.654 115.166 114.554 -0.070 0.000 2.849 363 T HA 0.107 4.446 4.350 -0.018 0.000 0.284 363 T C 1.269 175.912 174.700 -0.095 0.000 1.004 363 T CA -0.084 61.949 62.100 -0.110 0.000 1.021 363 T CB 1.381 70.154 68.868 -0.159 0.000 1.013 363 T HN 0.423 nan 8.240 nan 0.000 0.527 364 S N -0.120 115.525 115.700 -0.091 0.000 2.481 364 S HA -0.073 4.386 4.470 -0.018 0.000 0.231 364 S C 1.103 175.651 174.600 -0.087 0.000 0.996 364 S CA 0.546 58.703 58.200 -0.072 0.000 0.942 364 S CB -0.560 62.605 63.200 -0.059 0.000 0.768 364 S HN 0.910 nan 8.310 nan 0.000 0.520 365 D N 0.782 121.113 120.400 -0.114 0.000 2.336 365 D HA 0.275 4.904 4.640 -0.018 0.000 0.228 365 D C 1.152 177.341 176.300 -0.184 0.000 1.120 365 D CA 0.261 54.180 54.000 -0.134 0.000 0.839 365 D CB -0.729 39.989 40.800 -0.136 0.000 0.932 365 D HN 0.473 nan 8.370 nan 0.000 0.509 366 G N -0.785 107.913 108.800 -0.170 0.000 2.182 366 G HA2 -0.090 3.859 3.960 -0.018 0.000 0.248 366 G HA3 -0.090 3.859 3.960 -0.018 0.000 0.248 366 G C 0.501 175.211 174.900 -0.317 0.000 1.042 366 G CA -0.046 44.935 45.100 -0.198 0.000 0.775 366 G HN 0.799 nan 8.290 nan 0.000 0.501 367 G N -1.740 106.885 108.800 -0.293 0.000 2.753 367 G HA2 0.936 4.885 3.960 -0.018 0.000 0.285 367 G HA3 0.936 4.885 3.960 -0.018 0.000 0.285 367 G C 0.127 174.987 174.900 -0.066 0.000 1.344 367 G CA 0.116 45.044 45.100 -0.287 0.000 1.050 367 G HN 1.567 nan 8.290 nan 0.000 0.532 368 V N -3.061 116.858 119.914 0.008 0.000 2.815 368 V HA 0.869 4.978 4.120 -0.018 0.000 0.314 368 V C -1.199 174.776 176.094 -0.199 0.000 1.064 368 V CA -1.149 61.064 62.300 -0.144 0.000 0.952 368 V CB 1.599 33.180 31.823 -0.402 0.000 1.020 368 V HN 0.726 nan 8.190 nan 0.000 0.439 369 Y N 2.504 122.581 120.300 -0.371 0.000 2.581 369 Y HA 0.792 5.332 4.550 -0.017 0.000 0.337 369 Y C -1.531 174.248 175.900 -0.203 0.000 1.108 369 Y CA -0.996 56.819 58.100 -0.474 0.000 1.033 369 Y CB 2.235 40.535 38.460 -0.268 0.000 1.318 369 Y HN 1.110 nan 8.280 nan 0.000 0.459 370 W N 1.281 122.369 121.300 -0.352 0.000 3.153 370 W HA 0.627 5.275 4.660 -0.020 0.000 0.316 370 W C -1.477 174.851 176.519 -0.319 0.000 1.255 370 W CA -1.088 56.106 57.345 -0.251 0.000 1.192 370 W CB 0.191 29.566 29.460 -0.142 0.000 1.400 370 W HN 0.360 nan 8.180 nan 0.000 0.568 371 E N 0.893 121.155 120.200 0.103 0.000 2.442 371 E HA 0.381 4.720 4.350 -0.018 0.000 0.262 371 E C 1.250 177.943 176.600 0.155 0.000 1.004 371 E CA 2.279 58.729 56.400 0.082 0.000 0.928 371 E CB 0.319 30.068 29.700 0.081 0.000 0.937 371 E HN 1.167 nan 8.360 nan 0.000 0.446 372 G N 2.599 111.450 108.800 0.085 0.000 2.184 372 G HA2 -0.359 3.590 3.960 -0.018 0.000 0.264 372 G HA3 -0.359 3.590 3.960 -0.018 0.000 0.264 372 G C 0.939 175.897 174.900 0.097 0.000 0.975 372 G CA 0.429 45.588 45.100 0.098 0.000 0.642 372 G HN 0.614 nan 8.290 nan 0.000 0.536 373 I N 0.273 120.827 120.570 -0.027 0.000 2.454 373 I HA 0.014 4.173 4.170 -0.018 0.000 0.254 373 I C 1.310 177.328 176.117 -0.166 0.000 1.156 373 I CA 1.603 62.776 61.300 -0.212 0.000 1.433 373 I CB -0.017 37.401 38.000 -0.969 0.000 1.082 373 I HN 0.264 nan 8.210 nan 0.000 0.432 374 D N 2.406 122.727 120.400 -0.132 0.000 2.699 374 D HA -0.261 4.368 4.640 -0.018 0.000 0.239 374 D C -0.142 176.130 176.300 -0.047 0.000 1.136 374 D CA 0.920 54.886 54.000 -0.057 0.000 0.668 374 D CB -0.873 39.900 40.800 -0.044 0.000 1.060 374 D HN 0.680 nan 8.370 nan 0.000 0.429 375 E N 0.290 120.471 120.200 -0.032 0.000 2.343 375 E HA 0.319 4.658 4.350 -0.018 0.000 0.288 375 E C -2.508 174.150 176.600 0.096 0.000 0.907 375 E CA -1.543 54.860 56.400 0.006 0.000 0.792 375 E CB 1.463 31.142 29.700 -0.035 0.000 1.275 375 E HN 0.011 nan 8.360 nan 0.000 0.402 376 P HA 0.171 nan 4.420 nan 0.000 0.272 376 P C -0.512 176.818 177.300 0.050 0.000 1.223 376 P CA -0.204 62.940 63.100 0.073 0.000 0.784 376 P CB 0.816 32.534 31.700 0.030 0.000 0.923 377 L N 1.185 122.408 121.223 -0.000 0.000 2.307 377 L HA 0.471 4.800 4.340 -0.018 0.000 0.282 377 L C 0.914 177.749 176.870 -0.059 0.000 1.051 377 L CA -1.096 53.698 54.840 -0.078 0.000 0.804 377 L CB 1.256 43.190 42.059 -0.208 0.000 1.197 377 L HN 0.461 nan 8.230 nan 0.000 0.431 378 A N 5.186 127.970 122.820 -0.060 0.000 2.520 378 A HA 0.296 4.605 4.320 -0.018 0.000 0.235 378 A C -2.108 175.445 177.584 -0.052 0.000 1.065 378 A CA -0.877 51.131 52.037 -0.048 0.000 0.764 378 A CB -0.651 18.320 19.000 -0.049 0.000 1.002 378 A HN 0.483 nan 8.150 nan 0.000 0.502 379 P HA 0.206 nan 4.420 nan 0.000 0.262 379 P C 0.891 178.165 177.300 -0.044 0.000 1.199 379 P CA 1.423 64.499 63.100 -0.040 0.000 0.763 379 P CB 0.659 32.340 31.700 -0.032 0.000 0.790 380 G N 2.108 110.879 108.800 -0.048 0.000 2.436 380 G HA2 -0.190 3.759 3.960 -0.018 0.000 0.204 380 G HA3 -0.190 3.759 3.960 -0.018 0.000 0.204 380 G C -0.178 174.687 174.900 -0.058 0.000 1.026 380 G CA -0.226 44.845 45.100 -0.048 0.000 0.658 380 G HN 0.515 nan 8.290 nan 0.000 0.499 381 V N 3.676 123.546 119.914 -0.073 0.000 2.470 381 V HA 0.525 4.634 4.120 -0.018 0.000 0.276 381 V C 1.070 177.106 176.094 -0.098 0.000 1.040 381 V CA 0.700 62.944 62.300 -0.093 0.000 1.008 381 V CB 0.589 32.341 31.823 -0.119 0.000 0.990 381 V HN 0.858 nan 8.190 nan 0.000 0.477 382 T N 3.166 117.673 114.554 -0.079 0.000 2.937 382 T HA 0.827 5.166 4.350 -0.018 0.000 0.283 382 T C -0.575 174.093 174.700 -0.053 0.000 1.012 382 T CA -0.805 61.263 62.100 -0.054 0.000 0.997 382 T CB 1.788 70.640 68.868 -0.026 0.000 1.136 382 T HN 0.276 nan 8.240 nan 0.000 0.551 383 I N 0.944 121.524 120.570 0.016 0.000 2.465 383 I HA 0.368 4.527 4.170 -0.018 0.000 0.291 383 I C -0.115 176.074 176.117 0.119 0.000 1.014 383 I CA -0.684 60.651 61.300 0.057 0.000 1.093 383 I CB 2.343 40.444 38.000 0.169 0.000 1.267 383 I HN 0.662 nan 8.210 nan 0.000 0.431 384 T N 4.326 118.921 114.554 0.068 0.000 2.749 384 T HA 0.314 4.653 4.350 -0.018 0.000 0.287 384 T C 0.290 175.025 174.700 0.058 0.000 0.970 384 T CA -0.634 61.509 62.100 0.072 0.000 0.980 384 T CB 1.001 69.894 68.868 0.042 0.000 0.924 384 T HN 0.741 nan 8.240 nan 0.000 0.456 385 S N 3.731 119.466 115.700 0.058 0.000 2.617 385 S HA 0.144 4.603 4.470 -0.018 0.000 0.259 385 S C 1.493 176.118 174.600 0.042 0.000 1.301 385 S CA -0.945 57.246 58.200 -0.015 0.000 0.984 385 S CB 0.367 63.540 63.200 -0.045 0.000 0.954 385 S HN 0.915 nan 8.310 nan 0.000 0.572 386 W N 0.397 121.674 121.300 -0.038 0.000 2.721 386 W HA 0.116 4.766 4.660 -0.018 0.000 0.245 386 W C 0.181 176.706 176.519 0.011 0.000 1.276 386 W CA 0.319 57.669 57.345 0.007 0.000 1.342 386 W CB -0.847 28.628 29.460 0.025 0.000 1.135 386 W HN 0.643 nan 8.180 nan 0.000 0.654 387 K N 1.081 121.077 120.400 -0.673 0.000 2.437 387 K HA -0.015 4.294 4.320 -0.018 0.000 0.205 387 K C 0.269 176.703 176.600 -0.275 0.000 1.026 387 K CA 0.018 55.900 56.287 -0.676 0.000 1.153 387 K CB -0.405 31.648 32.500 -0.745 0.000 0.863 387 K HN -0.120 nan 8.250 nan 0.000 0.502 388 N N 2.105 120.719 118.700 -0.144 0.000 2.727 388 N HA -0.197 4.532 4.740 -0.018 0.000 0.249 388 N C -1.499 173.990 175.510 -0.034 0.000 1.048 388 N CA 0.969 53.988 53.050 -0.051 0.000 0.714 388 N CB -0.601 37.865 38.487 -0.035 0.000 0.959 388 N HN 0.227 nan 8.380 nan 0.000 0.544 389 K N -0.069 120.319 120.400 -0.020 0.000 2.385 389 K HA 0.309 4.618 4.320 -0.018 0.000 0.248 389 K C -0.260 176.387 176.600 0.079 0.000 0.955 389 K CA -0.950 55.348 56.287 0.018 0.000 0.816 389 K CB 1.568 34.076 32.500 0.013 0.000 1.250 389 K HN 0.133 nan 8.250 nan 0.000 0.434 390 E N 0.971 121.217 120.200 0.076 0.000 2.437 390 E HA -0.000 4.339 4.350 -0.018 0.000 0.263 390 E C -1.540 175.177 176.600 0.195 0.000 1.030 390 E CA 0.526 56.990 56.400 0.106 0.000 0.934 390 E CB 0.489 30.219 29.700 0.051 0.000 0.943 390 E HN 0.416 nan 8.360 nan 0.000 0.444 391 W N 3.760 125.057 121.300 -0.006 0.000 3.274 391 W HA 0.470 5.115 4.660 -0.024 0.000 0.327 391 W C -1.200 175.320 176.519 0.002 0.000 1.172 391 W CA -0.587 56.764 57.345 0.011 0.000 1.217 391 W CB 1.207 30.693 29.460 0.043 0.000 1.376 391 W HN 0.475 nan 8.180 nan 0.000 0.507 392 R N 4.940 125.009 120.500 -0.719 0.000 2.744 392 R HA 0.319 4.648 4.340 -0.018 0.000 0.279 392 R C -1.966 173.523 176.300 -1.351 0.000 0.977 392 R CA -1.779 53.881 56.100 -0.733 0.000 0.906 392 R CB 2.095 32.176 30.300 -0.365 0.000 1.197 392 R HN 0.154 nan 8.270 nan 0.000 0.463 393 P HA -0.222 nan 4.420 nan 0.000 0.220 393 P C 0.076 177.153 177.300 -0.370 0.000 1.142 393 P CA 1.410 64.182 63.100 -0.546 0.000 0.801 393 P CB 0.234 31.864 31.700 -0.117 0.000 0.764 394 Q N -0.193 119.380 119.800 -0.378 0.000 2.490 394 Q HA 0.108 4.437 4.340 -0.018 0.000 0.397 394 Q C -0.737 175.105 176.000 -0.264 0.000 0.937 394 Q CA -0.363 55.299 55.803 -0.236 0.000 1.108 394 Q CB -0.019 28.635 28.738 -0.140 0.000 1.336 394 Q HN 0.075 nan 8.270 nan 0.000 0.410 395 D N 0.148 120.323 120.400 -0.375 0.000 2.385 395 D HA 0.052 4.681 4.640 -0.018 0.000 0.254 395 D C 0.456 176.727 176.300 -0.048 0.000 1.053 395 D CA -0.345 53.520 54.000 -0.226 0.000 0.992 395 D CB 1.476 42.079 40.800 -0.328 0.000 1.145 395 D HN 0.304 nan 8.370 nan 0.000 0.523 396 E N -0.120 120.096 120.200 0.026 0.000 2.046 396 E HA -0.096 4.243 4.350 -0.018 0.000 0.190 396 E C -0.186 176.514 176.600 0.167 0.000 0.982 396 E CA 0.696 57.142 56.400 0.078 0.000 0.800 396 E CB 0.348 30.084 29.700 0.061 0.000 0.756 396 E HN 0.317 nan 8.360 nan 0.000 0.449 397 E N 1.833 122.176 120.200 0.238 0.000 2.373 397 E HA 0.116 4.455 4.350 -0.018 0.000 0.267 397 E C -2.215 174.694 176.600 0.515 0.000 1.032 397 E CA -2.193 54.403 56.400 0.325 0.000 0.889 397 E CB 0.378 30.264 29.700 0.310 0.000 0.984 397 E HN 0.180 nan 8.360 nan 0.000 0.425 398 P HA -0.055 nan 4.420 nan 0.000 0.266 398 P C 1.091 178.426 177.300 0.058 0.000 1.195 398 P CA 0.033 63.288 63.100 0.259 0.000 0.768 398 P CB 0.431 32.199 31.700 0.113 0.000 0.838 399 C N 1.344 120.322 119.300 -0.538 0.000 2.450 399 C HA 0.366 4.815 4.460 -0.018 0.000 0.279 399 C C 1.121 176.027 174.990 -0.141 0.000 1.335 399 C CA 0.499 58.890 59.018 -1.044 0.000 1.749 399 C CB -1.310 25.266 27.740 -1.940 0.000 1.963 399 C HN 0.607 nan 8.230 nan 0.000 0.501 400 A N 0.242 123.026 122.820 -0.059 0.000 2.340 400 A HA 0.558 4.867 4.320 -0.018 0.000 0.331 400 A C -0.294 177.086 177.584 -0.340 0.000 1.140 400 A CA -0.365 51.655 52.037 -0.029 0.000 0.801 400 A CB 0.040 19.073 19.000 0.054 0.000 1.234 400 A HN 0.624 nan 8.150 nan 0.000 0.469 401 H N 1.913 120.366 119.070 -1.029 0.000 2.815 401 H HA 0.096 4.645 4.556 -0.013 0.000 0.350 401 H C -1.781 173.247 175.328 -0.500 0.000 1.080 401 H CA -0.876 54.502 56.048 -1.116 0.000 1.433 401 H CB 1.244 30.008 29.762 -1.664 0.000 1.432 401 H HN 0.268 nan 8.280 nan 0.000 0.592 402 P HA -0.113 nan 4.420 nan 0.000 0.221 402 P C 0.657 177.805 177.300 -0.254 0.000 1.145 402 P CA 1.302 64.150 63.100 -0.421 0.000 0.795 402 P CB 0.260 31.719 31.700 -0.401 0.000 0.775 403 N N -1.032 117.602 118.700 -0.110 0.000 2.279 403 N HA 0.020 4.749 4.740 -0.018 0.000 0.226 403 N C -0.337 175.170 175.510 -0.005 0.000 1.126 403 N CA -0.197 52.855 53.050 0.004 0.000 0.846 403 N CB -0.202 38.329 38.487 0.074 0.000 1.050 403 N HN -0.019 nan 8.380 nan 0.000 0.502 404 S N -0.460 115.190 115.700 -0.083 0.000 2.600 404 S HA 0.448 4.907 4.470 -0.018 0.000 0.265 404 S C 0.109 174.581 174.600 -0.213 0.000 1.325 404 S CA -0.474 57.668 58.200 -0.097 0.000 1.002 404 S CB 1.415 64.559 63.200 -0.094 0.000 0.921 404 S HN 0.117 nan 8.310 nan 0.000 0.554 405 R N 0.105 120.481 120.500 -0.206 0.000 2.774 405 R HA 0.493 4.822 4.340 -0.018 0.000 0.272 405 R C -1.338 174.797 176.300 -0.276 0.000 1.000 405 R CA -0.656 55.155 56.100 -0.481 0.000 0.906 405 R CB 1.431 31.215 30.300 -0.860 0.000 1.227 405 R HN 0.789 nan 8.270 nan 0.000 0.468 406 F N -1.369 118.344 119.950 -0.396 0.000 2.492 406 F HA 0.693 5.209 4.527 -0.019 0.000 0.327 406 F C -0.284 175.322 175.800 -0.324 0.000 1.079 406 F CA -1.409 56.292 58.000 -0.498 0.000 0.967 406 F CB 1.307 39.967 39.000 -0.566 0.000 1.169 406 F HN 0.334 nan 8.300 nan 0.000 0.472 407 C N 3.263 122.556 119.300 -0.011 0.000 2.356 407 C HA 0.764 5.212 4.460 -0.018 0.000 0.324 407 C C -0.563 174.484 174.990 0.095 0.000 1.167 407 C CA 0.094 59.193 59.018 0.135 0.000 1.420 407 C CB -0.170 27.666 27.740 0.160 0.000 2.036 407 C HN 1.089 nan 8.230 nan 0.000 0.435 408 T N 6.626 121.277 114.554 0.162 0.000 2.893 408 T HA 0.604 4.943 4.350 -0.018 0.000 0.293 408 T C -2.980 171.701 174.700 -0.032 0.000 1.027 408 T CA -1.120 61.028 62.100 0.081 0.000 0.988 408 T CB 1.843 70.774 68.868 0.105 0.000 1.043 408 T HN 0.458 nan 8.240 nan 0.000 0.461 409 P HA 0.227 nan 4.420 nan 0.000 0.267 409 P C 0.168 177.268 177.300 -0.334 0.000 1.205 409 P CA -0.072 62.925 63.100 -0.171 0.000 0.765 409 P CB 0.567 32.217 31.700 -0.084 0.000 0.828 410 A N 3.881 126.321 122.820 -0.633 0.000 1.908 410 A HA -0.204 4.105 4.320 -0.018 0.000 0.218 410 A C 2.148 179.316 177.584 -0.692 0.000 1.181 410 A CA 2.312 53.707 52.037 -1.070 0.000 0.627 410 A CB -1.704 16.409 19.000 -1.479 0.000 0.818 410 A HN 0.580 nan 8.150 nan 0.000 0.445 411 S N -0.443 114.994 115.700 -0.438 0.000 2.493 411 S HA -0.226 4.233 4.470 -0.018 0.000 0.243 411 S C 1.566 176.107 174.600 -0.098 0.000 0.991 411 S CA 1.520 59.619 58.200 -0.168 0.000 0.957 411 S CB -0.495 62.767 63.200 0.102 0.000 0.756 411 S HN 0.733 nan 8.310 nan 0.000 0.521 412 Q N -0.369 119.372 119.800 -0.098 0.000 2.408 412 Q HA 0.226 4.555 4.340 -0.018 0.000 0.205 412 Q C 0.754 176.743 176.000 -0.019 0.000 0.919 412 Q CA -0.046 55.736 55.803 -0.034 0.000 0.932 412 Q CB 0.106 28.834 28.738 -0.017 0.000 1.058 412 Q HN 0.652 nan 8.270 nan 0.000 0.517 413 C N 3.995 123.292 119.300 -0.006 0.000 2.638 413 C HA 0.065 4.514 4.460 -0.018 0.000 0.410 413 C C -0.814 174.167 174.990 -0.015 0.000 1.404 413 C CA -1.432 57.601 59.018 0.025 0.000 1.651 413 C CB 0.418 28.237 27.740 0.132 0.000 2.495 413 C HN 0.345 nan 8.230 nan 0.000 0.606 414 P HA -0.048 nan 4.420 nan 0.000 0.230 414 P C 0.604 177.903 177.300 -0.001 0.000 1.158 414 P CA 1.378 64.474 63.100 -0.007 0.000 0.769 414 P CB -0.220 31.474 31.700 -0.011 0.000 0.807 415 I N -4.554 116.013 120.570 -0.006 0.000 3.856 415 I HA 0.343 4.502 4.170 -0.018 0.000 0.330 415 I C 0.364 176.490 176.117 0.016 0.000 1.546 415 I CA -1.083 60.222 61.300 0.008 0.000 1.132 415 I CB -0.251 37.752 38.000 0.005 0.000 1.157 415 I HN -0.337 nan 8.210 nan 0.000 0.440 416 I N 2.818 123.381 120.570 -0.011 0.000 2.752 416 I HA -0.057 4.102 4.170 -0.018 0.000 0.289 416 I C 0.782 176.940 176.117 0.068 0.000 1.197 416 I CA 0.654 61.920 61.300 -0.055 0.000 1.432 416 I CB 0.194 38.013 38.000 -0.303 0.000 1.359 416 I HN 0.324 nan 8.210 nan 0.000 0.571 417 D N 9.507 130.003 120.400 0.159 0.000 2.414 417 D HA 0.065 4.694 4.640 -0.018 0.000 0.242 417 D C -1.703 174.794 176.300 0.329 0.000 1.129 417 D CA -1.166 52.986 54.000 0.254 0.000 0.885 417 D CB 1.542 42.549 40.800 0.345 0.000 1.198 417 D HN 0.354 nan 8.370 nan 0.000 0.437 418 P HA -0.038 nan 4.420 nan 0.000 0.226 418 P C 0.358 177.776 177.300 0.196 0.000 1.153 418 P CA 0.592 63.824 63.100 0.221 0.000 0.777 418 P CB 0.199 31.988 31.700 0.148 0.000 0.794 419 A N -0.279 122.670 122.820 0.215 0.000 2.460 419 A HA 0.079 4.388 4.320 -0.018 0.000 0.258 419 A C 1.668 179.300 177.584 0.080 0.000 1.300 419 A CA -0.676 51.422 52.037 0.102 0.000 0.913 419 A CB -1.482 17.566 19.000 0.082 0.000 1.031 419 A HN 0.321 nan 8.150 nan 0.000 0.512 420 W N 0.683 122.005 121.300 0.038 0.000 2.421 420 W HA -0.075 4.575 4.660 -0.018 0.000 0.270 420 W C 0.028 176.529 176.519 -0.030 0.000 1.233 420 W CA 1.421 58.776 57.345 0.017 0.000 1.226 420 W CB -0.246 29.243 29.460 0.049 0.000 1.121 420 W HN 0.510 nan 8.180 nan 0.000 0.579 421 E N 0.844 120.580 120.200 -0.774 0.000 2.603 421 E HA 0.076 4.415 4.350 -0.018 0.000 0.211 421 E C 0.093 176.453 176.600 -0.399 0.000 0.995 421 E CA -0.111 55.808 56.400 -0.801 0.000 0.990 421 E CB 0.556 29.651 29.700 -1.008 0.000 1.036 421 E HN -0.082 nan 8.360 nan 0.000 0.475 422 S N 3.615 119.159 115.700 -0.259 0.000 2.525 422 S HA 0.014 4.473 4.470 -0.018 0.000 0.285 422 S C -1.392 173.109 174.600 -0.165 0.000 1.283 422 S CA -0.856 57.242 58.200 -0.171 0.000 1.072 422 S CB 0.616 63.745 63.200 -0.119 0.000 0.867 422 S HN 0.168 nan 8.310 nan 0.000 0.492 423 P HA -0.153 nan 4.420 nan 0.000 0.220 423 P C 1.298 178.531 177.300 -0.111 0.000 1.148 423 P CA 0.905 63.928 63.100 -0.129 0.000 0.803 423 P CB 0.117 31.752 31.700 -0.108 0.000 0.782 424 E N 0.642 120.782 120.200 -0.100 0.000 2.427 424 E HA 0.059 4.398 4.350 -0.018 0.000 0.196 424 E C 1.001 177.540 176.600 -0.103 0.000 1.028 424 E CA 0.920 57.266 56.400 -0.090 0.000 0.864 424 E CB -0.869 28.788 29.700 -0.072 0.000 0.813 424 E HN 0.178 nan 8.360 nan 0.000 0.514 425 G N 0.459 109.185 108.800 -0.124 0.000 2.795 425 G HA2 -0.188 3.761 3.960 -0.018 0.000 0.664 425 G HA3 -0.188 3.761 3.960 -0.018 0.000 0.664 425 G C -0.202 174.581 174.900 -0.196 0.000 1.381 425 G CA -0.123 44.890 45.100 -0.144 0.000 0.853 425 G HN 0.779 nan 8.290 nan 0.000 0.545 426 V N -2.081 117.661 119.914 -0.287 0.000 2.547 426 V HA 0.878 4.987 4.120 -0.018 0.000 0.299 426 V C -2.073 173.834 176.094 -0.311 0.000 1.040 426 V CA -1.927 60.064 62.300 -0.516 0.000 0.913 426 V CB 2.146 33.240 31.823 -1.214 0.000 0.992 426 V HN 0.915 nan 8.190 nan 0.000 0.449 427 P HA 0.342 nan 4.420 nan 0.000 0.281 427 P C -0.636 176.699 177.300 0.059 0.000 1.286 427 P CA -0.111 62.972 63.100 -0.029 0.000 0.772 427 P CB 0.878 32.599 31.700 0.036 0.000 0.862 428 I N 4.154 124.740 120.570 0.027 0.000 2.395 428 I HA 0.142 4.301 4.170 -0.018 0.000 0.289 428 I C 1.416 177.589 176.117 0.093 0.000 1.023 428 I CA 0.062 61.414 61.300 0.086 0.000 1.350 428 I CB 0.419 38.451 38.000 0.053 0.000 1.409 428 I HN 0.439 nan 8.210 nan 0.000 0.507 429 E N 3.568 123.839 120.200 0.119 0.000 2.514 429 E HA 0.278 4.617 4.350 -0.018 0.000 0.215 429 E C 0.650 177.329 176.600 0.133 0.000 0.946 429 E CA -0.132 56.325 56.400 0.095 0.000 1.038 429 E CB 1.294 31.017 29.700 0.039 0.000 1.069 429 E HN 0.784 nan 8.360 nan 0.000 0.503 430 G N 1.124 110.026 108.800 0.170 0.000 2.746 430 G HA2 0.597 4.546 3.960 -0.018 0.000 0.297 430 G HA3 0.597 4.546 3.960 -0.018 0.000 0.297 430 G C -1.276 173.739 174.900 0.192 0.000 1.426 430 G CA -0.581 44.662 45.100 0.238 0.000 0.989 430 G HN -0.042 nan 8.290 nan 0.000 0.520 431 I N 1.590 122.252 120.570 0.153 0.000 2.465 431 I HA 0.471 4.630 4.170 -0.018 0.000 0.291 431 I C -0.552 175.486 176.117 -0.131 0.000 1.014 431 I CA -0.814 60.485 61.300 -0.003 0.000 1.093 431 I CB 2.266 40.267 38.000 0.000 0.000 1.267 431 I HN 0.224 nan 8.210 nan 0.000 0.431 432 I N 5.489 125.916 120.570 -0.238 0.000 2.433 432 I HA 0.436 4.595 4.170 -0.018 0.000 0.292 432 I C -0.883 174.973 176.117 -0.435 0.000 1.001 432 I CA -0.464 60.726 61.300 -0.183 0.000 1.119 432 I CB 1.450 39.440 38.000 -0.017 0.000 1.289 432 I HN 0.271 nan 8.210 nan 0.000 0.438 433 F N 2.802 122.729 119.950 -0.038 0.000 2.523 433 F HA 0.906 5.421 4.527 -0.020 0.000 0.329 433 F C 0.742 176.372 175.800 -0.283 0.000 1.061 433 F CA -0.754 57.187 58.000 -0.098 0.000 0.967 433 F CB 2.070 41.004 39.000 -0.110 0.000 1.218 433 F HN 0.509 nan 8.300 nan 0.000 0.480 434 G N -0.657 108.139 108.800 -0.007 0.000 2.355 434 G HA2 0.543 4.492 3.960 -0.018 0.000 0.296 434 G HA3 0.543 4.492 3.960 -0.018 0.000 0.296 434 G C -1.281 173.481 174.900 -0.230 0.000 1.507 434 G CA -0.042 44.791 45.100 -0.445 0.000 0.823 434 G HN 1.094 nan 8.290 nan 0.000 0.569 435 G N -0.988 107.612 108.800 -0.334 0.000 2.570 435 G HA2 0.615 4.564 3.960 -0.018 0.000 0.310 435 G HA3 0.615 4.564 3.960 -0.018 0.000 0.310 435 G C -1.421 173.318 174.900 -0.268 0.000 1.266 435 G CA -0.946 43.996 45.100 -0.262 0.000 0.825 435 G HN 0.615 nan 8.290 nan 0.000 0.483 436 R N 0.889 121.177 120.500 -0.353 0.000 2.198 436 R HA 0.533 4.862 4.340 -0.018 0.000 0.339 436 R C -0.648 175.591 176.300 -0.102 0.000 1.020 436 R CA -0.518 55.360 56.100 -0.370 0.000 0.864 436 R CB 1.000 30.930 30.300 -0.617 0.000 1.105 436 R HN 0.142 nan 8.270 nan 0.000 0.463 437 R N 4.117 124.639 120.500 0.037 0.000 2.468 437 R HA 0.194 4.523 4.340 -0.018 0.000 0.302 437 R C -2.062 174.282 176.300 0.074 0.000 1.041 437 R CA -2.176 53.946 56.100 0.037 0.000 0.899 437 R CB 1.624 31.952 30.300 0.047 0.000 1.167 437 R HN 0.420 nan 8.270 nan 0.000 0.483 438 P HA -0.094 nan 4.420 nan 0.000 0.220 438 P C -0.056 177.238 177.300 -0.010 0.000 1.148 438 P CA 0.963 64.098 63.100 0.058 0.000 0.803 438 P CB 0.565 32.278 31.700 0.021 0.000 0.782 439 A N -1.888 120.891 122.820 -0.069 0.000 2.475 439 A HA 0.636 4.945 4.320 -0.018 0.000 0.301 439 A C 1.029 178.246 177.584 -0.610 0.000 1.059 439 A CA -0.001 51.903 52.037 -0.222 0.000 0.710 439 A CB 1.181 20.109 19.000 -0.120 0.000 1.288 439 A HN 0.177 nan 8.150 nan 0.000 0.408 440 G N -0.228 108.048 108.800 -0.873 0.000 2.435 440 G HA2 -0.205 3.744 3.960 -0.018 0.000 0.245 440 G HA3 -0.205 3.744 3.960 -0.018 0.000 0.245 440 G C 0.415 174.893 174.900 -0.704 0.000 1.073 440 G CA 0.538 44.689 45.100 -1.580 0.000 0.638 440 G HN 1.663 nan 8.290 nan 0.000 0.521 441 V N 3.638 123.355 119.914 -0.329 0.000 2.385 441 V HA 0.427 4.536 4.120 -0.018 0.000 0.269 441 V C -1.356 174.796 176.094 0.097 0.000 1.043 441 V CA -1.313 61.065 62.300 0.129 0.000 0.906 441 V CB 1.309 33.261 31.823 0.215 0.000 0.995 441 V HN 0.161 nan 8.190 nan 0.000 0.467 442 P HA 0.003 nan 4.420 nan 0.000 0.270 442 P C 0.897 178.116 177.300 -0.135 0.000 1.227 442 P CA -0.293 62.783 63.100 -0.039 0.000 0.788 442 P CB 0.578 32.372 31.700 0.157 0.000 0.926 443 L N 2.990 123.879 121.223 -0.557 0.000 2.021 443 L HA -0.095 4.234 4.340 -0.018 0.000 0.215 443 L C 0.532 177.255 176.870 -0.245 0.000 1.074 443 L CA 2.168 56.682 54.840 -0.543 0.000 0.760 443 L CB -0.236 41.221 42.059 -1.004 0.000 0.889 443 L HN 0.229 nan 8.230 nan 0.000 0.433 444 V N -1.077 118.825 119.914 -0.020 0.000 2.924 444 V HA 0.435 4.544 4.120 -0.018 0.000 0.300 444 V C -1.612 174.705 176.094 0.372 0.000 1.227 444 V CA -0.539 61.844 62.300 0.138 0.000 0.954 444 V CB 1.885 33.744 31.823 0.059 0.000 1.055 444 V HN 0.388 nan 8.190 nan 0.000 0.429 445 Y N 2.546 123.045 120.300 0.333 0.000 2.644 445 Y HA 0.848 5.386 4.550 -0.021 0.000 0.338 445 Y C -0.845 175.413 175.900 0.597 0.000 1.119 445 Y CA -0.942 57.402 58.100 0.407 0.000 1.060 445 Y CB 1.670 40.290 38.460 0.266 0.000 1.294 445 Y HN 0.721 nan 8.280 nan 0.000 0.472 446 E N 1.928 122.581 120.200 0.755 0.000 2.222 446 E HA 0.710 5.049 4.350 -0.018 0.000 0.267 446 E C -1.062 175.808 176.600 0.449 0.000 0.884 446 E CA -1.185 55.508 56.400 0.488 0.000 0.764 446 E CB 1.954 31.949 29.700 0.493 0.000 1.169 446 E HN 1.063 nan 8.360 nan 0.000 0.413 447 A N 4.173 127.137 122.820 0.241 0.000 2.445 447 A HA 0.138 4.447 4.320 -0.018 0.000 0.242 447 A C 0.954 178.802 177.584 0.440 0.000 1.075 447 A CA -0.144 52.094 52.037 0.336 0.000 0.777 447 A CB 0.206 19.257 19.000 0.084 0.000 1.013 447 A HN 0.840 nan 8.150 nan 0.000 0.493 448 L N 1.258 122.840 121.223 0.598 0.000 2.376 448 L HA 0.047 4.376 4.340 -0.018 0.000 0.219 448 L C 0.973 178.004 176.870 0.268 0.000 1.133 448 L CA 1.159 56.163 54.840 0.275 0.000 0.816 448 L CB -0.658 41.378 42.059 -0.039 0.000 0.933 448 L HN 0.922 nan 8.230 nan 0.000 0.449 449 S N -4.111 111.770 115.700 0.302 0.000 2.656 449 S HA -0.010 4.449 4.470 -0.018 0.000 0.265 449 S C -0.083 174.714 174.600 0.328 0.000 1.110 449 S CA -0.933 57.433 58.200 0.277 0.000 0.821 449 S CB -0.087 63.251 63.200 0.230 0.000 1.099 449 S HN 0.201 nan 8.310 nan 0.000 0.471 450 W N 1.211 122.604 121.300 0.156 0.000 2.318 450 W HA -0.229 4.421 4.660 -0.016 0.000 0.313 450 W C 1.548 178.204 176.519 0.229 0.000 1.221 450 W CA 2.581 60.039 57.345 0.187 0.000 1.266 450 W CB -0.367 29.181 29.460 0.148 0.000 1.150 450 W HN 0.883 nan 8.180 nan 0.000 0.496 451 Q N -1.248 118.722 119.800 0.284 0.000 2.079 451 Q HA -0.217 4.112 4.340 -0.018 0.000 0.200 451 Q C 2.247 178.357 176.000 0.184 0.000 0.974 451 Q CA 1.952 57.872 55.803 0.194 0.000 0.840 451 Q CB -1.287 27.589 28.738 0.230 0.000 0.898 451 Q HN 0.484 nan 8.270 nan 0.000 0.430 452 H N -0.533 118.601 119.070 0.108 0.000 2.319 452 H HA -0.119 4.426 4.556 -0.018 0.000 0.299 452 H C 1.879 177.301 175.328 0.156 0.000 1.092 452 H CA 1.247 57.369 56.048 0.124 0.000 1.302 452 H CB -0.024 29.794 29.762 0.093 0.000 1.373 452 H HN 0.387 nan 8.280 nan 0.000 0.497 453 G N 0.282 109.058 108.800 -0.041 0.000 2.421 453 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.216 453 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.216 453 G C 1.878 176.654 174.900 -0.206 0.000 1.171 453 G CA 1.150 46.172 45.100 -0.130 0.000 0.775 453 G HN 0.345 nan 8.290 nan 0.000 0.543 454 V N 0.674 120.432 119.914 -0.261 0.000 2.332 454 V HA -0.208 3.901 4.120 -0.018 0.000 0.248 454 V C 2.361 178.384 176.094 -0.117 0.000 1.055 454 V CA 2.003 64.201 62.300 -0.170 0.000 1.038 454 V CB -0.754 31.041 31.823 -0.047 0.000 0.651 454 V HN 0.415 nan 8.190 nan 0.000 0.450 455 F N 0.752 120.625 119.950 -0.129 0.000 2.126 455 F HA -0.177 4.339 4.527 -0.017 0.000 0.299 455 F C 2.201 177.895 175.800 -0.177 0.000 1.096 455 F CA 1.785 59.742 58.000 -0.072 0.000 1.255 455 F CB -0.347 38.676 39.000 0.038 0.000 0.997 455 F HN -0.040 nan 8.300 nan 0.000 0.479 456 V N 0.713 120.439 119.914 -0.313 0.000 2.343 456 V HA -0.244 3.865 4.120 -0.018 0.000 0.247 456 V C 2.790 178.428 176.094 -0.760 0.000 1.051 456 V CA 1.990 64.047 62.300 -0.405 0.000 1.036 456 V CB -1.644 30.073 31.823 -0.176 0.000 0.654 456 V HN 0.568 nan 8.190 nan 0.000 0.451 457 G N -0.394 107.592 108.800 -1.356 0.000 2.440 457 G HA2 -0.228 3.721 3.960 -0.018 0.000 0.218 457 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.218 457 G C 1.740 175.854 174.900 -1.309 0.000 1.154 457 G CA 1.019 44.605 45.100 -2.524 0.000 0.767 457 G HN 0.620 nan 8.290 nan 0.000 0.552 458 A N 0.737 123.179 122.820 -0.630 0.000 2.015 458 A HA 0.383 4.692 4.320 -0.018 0.000 0.219 458 A C 2.545 180.067 177.584 -0.103 0.000 1.163 458 A CA 1.971 54.029 52.037 0.036 0.000 0.646 458 A CB -0.375 18.736 19.000 0.185 0.000 0.806 458 A HN 0.798 nan 8.150 nan 0.000 0.448 459 A N -1.203 121.362 122.820 -0.426 0.000 2.275 459 A HA 0.442 4.751 4.320 -0.018 0.000 0.212 459 A C 0.975 178.420 177.584 -0.231 0.000 1.201 459 A CA -0.303 51.519 52.037 -0.359 0.000 0.843 459 A CB -0.453 18.144 19.000 -0.671 0.000 0.873 459 A HN 0.510 nan 8.150 nan 0.000 0.492 460 M N 0.843 120.299 119.600 -0.241 0.000 2.248 460 M HA 0.085 4.554 4.480 -0.018 0.000 0.343 460 M C 0.135 176.332 176.300 -0.171 0.000 1.243 460 M CA 1.070 56.286 55.300 -0.140 0.000 1.025 460 M CB 0.196 32.715 32.600 -0.135 0.000 1.759 460 M HN 0.285 nan 8.290 nan 0.000 0.452 461 R N 1.134 121.540 120.500 -0.157 0.000 2.725 461 R HA 0.652 4.981 4.340 -0.018 0.000 0.277 461 R C -1.327 174.876 176.300 -0.162 0.000 0.987 461 R CA -0.717 55.222 56.100 -0.267 0.000 0.901 461 R CB 2.452 32.502 30.300 -0.415 0.000 1.207 461 R HN 0.636 nan 8.270 nan 0.000 0.463 462 S N 0.628 116.220 115.700 -0.180 0.000 2.546 462 S HA 0.114 4.573 4.470 -0.018 0.000 0.272 462 S C -1.219 173.290 174.600 -0.152 0.000 1.140 462 S CA -0.729 57.380 58.200 -0.152 0.000 0.920 462 S CB 1.543 64.659 63.200 -0.140 0.000 1.083 462 S HN 0.608 nan 8.310 nan 0.000 0.476 463 E N 2.685 122.798 120.200 -0.146 0.000 2.558 463 E HA 0.261 4.600 4.350 -0.018 0.000 0.255 463 E C 0.320 176.847 176.600 -0.122 0.000 0.968 463 E CA 0.011 56.337 56.400 -0.124 0.000 0.939 463 E CB 0.459 30.090 29.700 -0.114 0.000 0.921 463 E HN 0.677 nan 8.360 nan 0.000 0.477 464 A N 4.154 126.918 122.820 -0.094 0.000 2.483 464 A HA 0.189 4.498 4.320 -0.018 0.000 0.238 464 A C 0.442 177.982 177.584 -0.074 0.000 1.070 464 A CA 0.064 52.054 52.037 -0.078 0.000 0.770 464 A CB 0.353 19.317 19.000 -0.059 0.000 1.008 464 A HN 0.735 nan 8.150 nan 0.000 0.497 474 V N 3.145 123.032 119.914 -0.044 0.000 2.572 474 V HA 0.213 4.322 4.120 -0.018 0.000 0.291 474 V C -0.134 175.914 176.094 -0.077 0.000 1.039 474 V CA -0.218 62.050 62.300 -0.054 0.000 1.055 474 V CB 0.547 32.343 31.823 -0.044 0.000 0.969 474 V HN 0.103 nan 8.190 nan 0.000 0.482 475 I N 8.550 129.061 120.570 -0.098 0.000 2.297 475 I HA 0.342 4.501 4.170 -0.018 0.000 0.291 475 I C 0.256 176.258 176.117 -0.192 0.000 1.033 475 I CA -0.160 61.053 61.300 -0.145 0.000 1.253 475 I CB 0.976 38.881 38.000 -0.159 0.000 1.396 475 I HN 0.536 nan 8.210 nan 0.000 0.476 476 M N 5.156 124.642 119.600 -0.190 0.000 2.409 476 M HA 0.330 4.799 4.480 -0.018 0.000 0.329 476 M C 0.244 176.354 176.300 -0.317 0.000 1.180 476 M CA -0.562 54.628 55.300 -0.184 0.000 1.053 476 M CB 0.873 33.410 32.600 -0.106 0.000 1.586 476 M HN 0.351 nan 8.290 nan 0.000 0.461 477 H N 1.289 120.178 119.070 -0.302 0.000 2.683 477 H HA 0.151 4.698 4.556 -0.015 0.000 0.339 477 H C -0.619 174.542 175.328 -0.278 0.000 1.081 477 H CA 0.386 56.159 56.048 -0.459 0.000 1.432 477 H CB 0.903 30.003 29.762 -1.102 0.000 1.462 477 H HN 0.412 nan 8.280 nan 0.000 0.557 478 D N 4.248 124.573 120.400 -0.125 0.000 2.846 478 D HA 0.155 4.784 4.640 -0.018 0.000 0.279 478 D C -2.709 173.570 176.300 -0.035 0.000 1.222 478 D CA -1.750 52.210 54.000 -0.066 0.000 0.769 478 D CB 0.830 41.601 40.800 -0.048 0.000 1.299 478 D HN 0.251 nan 8.370 nan 0.000 0.537 479 P HA 0.050 nan 4.420 nan 0.000 0.263 479 P C 0.273 177.736 177.300 0.272 0.000 1.195 479 P CA 0.051 63.197 63.100 0.076 0.000 0.762 479 P CB -0.049 31.668 31.700 0.028 0.000 0.799 480 F N 1.365 121.265 119.950 -0.083 0.000 3.006 480 F HA -0.302 4.214 4.527 -0.018 0.000 0.289 480 F C 1.405 177.310 175.800 0.174 0.000 0.772 480 F CA 0.828 58.856 58.000 0.048 0.000 1.162 480 F CB -2.503 36.625 39.000 0.213 0.000 1.382 480 F HN 0.558 nan 8.300 nan 0.000 0.406 481 A N -1.387 121.572 122.820 0.232 0.000 2.816 481 A HA -0.298 4.011 4.320 -0.018 0.000 0.270 481 A C 1.298 179.076 177.584 0.324 0.000 1.413 481 A CA 1.682 53.883 52.037 0.274 0.000 0.866 481 A CB -1.322 17.860 19.000 0.304 0.000 1.032 481 A HN 0.445 nan 8.150 nan 0.000 0.642 482 M N -1.537 118.073 119.600 0.017 0.000 2.346 482 M HA 0.149 4.618 4.480 -0.018 0.000 0.280 482 M C 1.600 177.358 176.300 -0.903 0.000 1.075 482 M CA 0.477 55.536 55.300 -0.400 0.000 0.989 482 M CB -0.398 31.657 32.600 -0.908 0.000 1.447 482 M HN 0.645 nan 8.290 nan 0.000 0.511 483 R N 1.809 122.024 120.500 -0.474 0.000 2.096 483 R HA -0.153 4.176 4.340 -0.018 0.000 0.240 483 R C -1.089 174.959 176.300 -0.420 0.000 1.139 483 R CA 1.807 57.714 56.100 -0.322 0.000 0.952 483 R CB -0.872 29.341 30.300 -0.145 0.000 0.854 483 R HN 0.168 nan 8.270 nan 0.000 0.436 484 P HA 0.031 nan 4.420 nan 0.000 0.249 484 P C -0.187 176.577 177.300 -0.893 0.000 1.229 484 P CA 0.840 63.418 63.100 -0.871 0.000 0.788 484 P CB 0.181 31.113 31.700 -1.279 0.000 1.072 485 F N -3.421 116.337 119.950 -0.320 0.000 2.798 485 F HA 0.309 4.825 4.527 -0.018 0.000 0.328 485 F C 0.610 176.254 175.800 -0.260 0.000 1.098 485 F CA -0.953 56.878 58.000 -0.282 0.000 1.172 485 F CB -0.643 38.184 39.000 -0.288 0.000 1.072 485 F HN -0.310 nan 8.300 nan 0.000 0.555 486 F N 1.130 121.050 119.950 -0.049 0.000 2.602 486 F HA 0.297 4.813 4.527 -0.019 0.000 0.385 486 F C 1.694 177.465 175.800 -0.048 0.000 1.063 486 F CA -0.057 57.862 58.000 -0.135 0.000 1.233 486 F CB 0.312 39.141 39.000 -0.285 0.000 1.067 486 F HN 0.100 nan 8.300 nan 0.000 0.564 487 G N 3.121 112.074 108.800 0.255 0.000 2.813 487 G HA2 0.098 4.047 3.960 -0.018 0.000 0.209 487 G HA3 0.098 4.047 3.960 -0.018 0.000 0.209 487 G C -0.324 174.787 174.900 0.351 0.000 1.150 487 G CA 0.566 45.823 45.100 0.261 0.000 0.785 487 G HN 0.730 nan 8.290 nan 0.000 0.535 488 Y N -3.294 117.078 120.300 0.120 0.000 2.871 488 Y HA 0.459 4.998 4.550 -0.017 0.000 0.331 488 Y C -0.556 175.374 175.900 0.050 0.000 1.378 488 Y CA -1.810 56.330 58.100 0.068 0.000 1.079 488 Y CB 0.253 38.732 38.460 0.032 0.000 1.441 488 Y HN -0.172 nan 8.280 nan 0.000 0.446 489 N N 1.724 120.420 118.700 -0.006 0.000 2.315 489 N HA -0.135 4.594 4.740 -0.018 0.000 0.270 489 N C 0.420 175.735 175.510 -0.325 0.000 1.329 489 N CA 0.496 53.475 53.050 -0.117 0.000 0.860 489 N CB 0.162 38.652 38.487 0.004 0.000 1.095 489 N HN 0.781 nan 8.380 nan 0.000 0.487 490 F N 4.623 124.218 119.950 -0.591 0.000 2.171 490 F HA 0.043 4.561 4.527 -0.016 0.000 0.300 490 F C 1.994 177.577 175.800 -0.363 0.000 1.090 490 F CA 1.736 59.236 58.000 -0.834 0.000 1.293 490 F CB -0.570 37.756 39.000 -1.124 0.000 1.013 490 F HN 0.540 nan 8.300 nan 0.000 0.486 491 G N 0.879 109.417 108.800 -0.436 0.000 2.440 491 G HA2 -0.263 3.686 3.960 -0.018 0.000 0.218 491 G HA3 -0.263 3.686 3.960 -0.018 0.000 0.218 491 G C 1.787 176.563 174.900 -0.207 0.000 1.154 491 G CA 0.793 45.668 45.100 -0.375 0.000 0.767 491 G HN 0.214 nan 8.290 nan 0.000 0.552 492 K N -0.137 120.217 120.400 -0.077 0.000 2.097 492 K HA -0.060 4.249 4.320 -0.018 0.000 0.205 492 K C 2.059 178.794 176.600 0.225 0.000 1.050 492 K CA 0.901 57.249 56.287 0.103 0.000 0.938 492 K CB -0.703 31.933 32.500 0.227 0.000 0.718 492 K HN 0.553 nan 8.250 nan 0.000 0.442 493 Y N 1.793 122.060 120.300 -0.054 0.000 2.181 493 Y HA -0.179 4.360 4.550 -0.018 0.000 0.288 493 Y C 1.988 177.947 175.900 0.098 0.000 1.146 493 Y CA 1.279 59.413 58.100 0.055 0.000 1.164 493 Y CB -0.229 38.061 38.460 -0.283 0.000 0.982 493 Y HN -0.101 nan 8.280 nan 0.000 0.515 494 L N 0.070 121.251 121.223 -0.070 0.000 1.994 494 L HA -0.243 4.086 4.340 -0.018 0.000 0.208 494 L C 2.904 179.820 176.870 0.076 0.000 1.071 494 L CA 1.256 56.036 54.840 -0.100 0.000 0.745 494 L CB -1.151 40.737 42.059 -0.285 0.000 0.892 494 L HN 0.357 nan 8.230 nan 0.000 0.431 495 A N -0.477 122.384 122.820 0.068 0.000 1.917 495 A HA -0.340 3.969 4.320 -0.018 0.000 0.219 495 A C 2.126 179.828 177.584 0.196 0.000 1.182 495 A CA 2.321 54.433 52.037 0.126 0.000 0.633 495 A CB -0.945 18.109 19.000 0.090 0.000 0.819 495 A HN 0.570 nan 8.150 nan 0.000 0.448 496 H N -2.414 116.718 119.070 0.103 0.000 2.353 496 H HA -0.170 4.375 4.556 -0.019 0.000 0.300 496 H C 1.765 177.160 175.328 0.112 0.000 1.090 496 H CA 2.056 58.151 56.048 0.078 0.000 1.327 496 H CB -0.374 29.422 29.762 0.057 0.000 1.383 496 H HN 0.630 nan 8.280 nan 0.000 0.508 497 W N 0.557 121.809 121.300 -0.079 0.000 2.355 497 W HA -0.120 4.530 4.660 -0.016 0.000 0.309 497 W C 2.415 179.136 176.519 0.336 0.000 1.206 497 W CA 1.474 58.849 57.345 0.049 0.000 1.284 497 W CB -0.480 28.945 29.460 -0.059 0.000 1.145 497 W HN 0.194 nan 8.180 nan 0.000 0.502 498 L N 0.122 121.637 121.223 0.487 0.000 2.083 498 L HA -0.261 4.068 4.340 -0.018 0.000 0.209 498 L C 2.678 179.822 176.870 0.456 0.000 1.083 498 L CA 1.704 56.849 54.840 0.508 0.000 0.752 498 L CB -1.327 40.941 42.059 0.347 0.000 0.899 498 L HN 0.018 nan 8.230 nan 0.000 0.433 499 S N -0.696 115.176 115.700 0.288 0.000 2.442 499 S HA -0.196 4.263 4.470 -0.018 0.000 0.236 499 S C 2.023 176.689 174.600 0.110 0.000 1.007 499 S CA 0.861 59.190 58.200 0.214 0.000 0.965 499 S CB -0.260 63.002 63.200 0.102 0.000 0.773 499 S HN 0.252 nan 8.310 nan 0.000 0.504 500 M N 1.999 121.628 119.600 0.047 0.000 2.149 500 M HA 0.036 4.505 4.480 -0.018 0.000 0.261 500 M C 2.573 178.615 176.300 -0.430 0.000 1.064 500 M CA 1.478 56.667 55.300 -0.184 0.000 1.102 500 M CB -2.030 30.531 32.600 -0.065 0.000 1.369 500 M HN 0.575 nan 8.290 nan 0.000 0.408 501 A N -1.135 121.455 122.820 -0.383 0.000 2.125 501 A HA -0.159 4.150 4.320 -0.018 0.000 0.219 501 A C 1.488 178.783 177.584 -0.481 0.000 1.156 501 A CA 1.387 53.110 52.037 -0.523 0.000 0.671 501 A CB -1.054 17.728 19.000 -0.362 0.000 0.794 501 A HN 0.614 nan 8.150 nan 0.000 0.459 502 H N -1.226 117.747 119.070 -0.162 0.000 2.551 502 H HA 0.226 4.771 4.556 -0.019 0.000 0.271 502 H C 0.259 175.495 175.328 -0.154 0.000 0.984 502 H CA -0.156 55.821 56.048 -0.119 0.000 1.164 502 H CB 0.177 29.905 29.762 -0.056 0.000 1.437 502 H HN 0.302 nan 8.280 nan 0.000 0.550 503 R N 1.718 122.112 120.500 -0.177 0.000 2.296 503 R HA 0.045 4.374 4.340 -0.018 0.000 0.323 503 R C -1.531 174.634 176.300 -0.224 0.000 1.067 503 R CA -1.363 54.608 56.100 -0.215 0.000 0.946 503 R CB 0.523 30.608 30.300 -0.358 0.000 0.991 503 R HN 0.175 nan 8.270 nan 0.000 0.448 504 P HA -0.270 nan 4.420 nan 0.000 0.218 504 P C 0.647 177.859 177.300 -0.148 0.000 1.154 504 P CA 1.543 64.569 63.100 -0.123 0.000 0.872 504 P CB 0.292 31.945 31.700 -0.079 0.000 0.790 505 A N -0.980 121.741 122.820 -0.164 0.000 2.081 505 A HA 0.380 4.689 4.320 -0.018 0.000 0.214 505 A C 1.256 178.723 177.584 -0.195 0.000 1.158 505 A CA 0.414 52.365 52.037 -0.143 0.000 0.724 505 A CB -0.995 17.948 19.000 -0.095 0.000 0.826 505 A HN 0.240 nan 8.150 nan 0.000 0.463 506 A N 0.796 123.398 122.820 -0.364 0.000 2.598 506 A HA 0.215 4.524 4.320 -0.018 0.000 0.239 506 A C 0.125 177.536 177.584 -0.288 0.000 1.032 506 A CA 0.432 52.128 52.037 -0.569 0.000 0.760 506 A CB -0.285 18.063 19.000 -1.088 0.000 0.946 506 A HN 0.437 nan 8.150 nan 0.000 0.512 507 K N 3.210 123.569 120.400 -0.068 0.000 2.296 507 K HA 0.366 4.675 4.320 -0.018 0.000 0.257 507 K C -0.924 175.729 176.600 0.088 0.000 1.088 507 K CA 0.004 56.296 56.287 0.009 0.000 0.980 507 K CB 0.725 33.258 32.500 0.056 0.000 1.430 507 K HN 0.640 nan 8.250 nan 0.000 0.441 508 L N 5.257 126.438 121.223 -0.069 0.000 2.410 508 L HA 0.185 4.514 4.340 -0.018 0.000 0.273 508 L C -1.612 175.329 176.870 0.118 0.000 1.144 508 L CA -1.795 52.981 54.840 -0.107 0.000 0.863 508 L CB -0.295 41.511 42.059 -0.421 0.000 1.140 508 L HN 0.329 nan 8.230 nan 0.000 0.463 509 P HA 0.084 nan 4.420 nan 0.000 0.272 509 P C -0.651 176.801 177.300 0.253 0.000 1.223 509 P CA -0.573 62.665 63.100 0.229 0.000 0.784 509 P CB 0.817 32.670 31.700 0.254 0.000 0.923 510 K N 1.436 121.901 120.400 0.109 0.000 2.355 510 K HA 0.246 4.555 4.320 -0.018 0.000 0.270 510 K C -0.257 176.236 176.600 -0.179 0.000 1.003 510 K CA -0.052 56.191 56.287 -0.073 0.000 0.957 510 K CB -0.002 32.372 32.500 -0.211 0.000 0.939 510 K HN 0.381 nan 8.250 nan 0.000 0.482 511 I N 4.348 124.740 120.570 -0.296 0.000 2.433 511 I HA 0.338 4.497 4.170 -0.018 0.000 0.292 511 I C -0.907 174.942 176.117 -0.446 0.000 1.001 511 I CA -0.761 60.398 61.300 -0.235 0.000 1.119 511 I CB 1.037 39.025 38.000 -0.020 0.000 1.289 511 I HN 0.465 nan 8.210 nan 0.000 0.438 512 F N 3.760 123.727 119.950 0.029 0.000 2.593 512 F HA 0.518 5.034 4.527 -0.019 0.000 0.320 512 F C -0.007 175.756 175.800 -0.061 0.000 1.060 512 F CA -0.681 57.332 58.000 0.021 0.000 0.940 512 F CB 1.516 40.554 39.000 0.064 0.000 1.268 512 F HN 0.354 nan 8.300 nan 0.000 0.475 513 H N 1.363 120.336 119.070 -0.161 0.000 2.667 513 H HA 0.706 5.250 4.556 -0.020 0.000 0.353 513 H C -1.611 173.537 175.328 -0.300 0.000 1.072 513 H CA -0.615 55.236 56.048 -0.329 0.000 1.214 513 H CB 1.929 31.237 29.762 -0.756 0.000 1.600 513 H HN 0.570 nan 8.280 nan 0.000 0.527 514 V N 2.743 122.325 119.914 -0.553 0.000 3.046 514 V HA 0.573 4.682 4.120 -0.018 0.000 0.316 514 V C -0.549 175.155 176.094 -0.650 0.000 1.104 514 V CA -0.985 60.968 62.300 -0.578 0.000 1.006 514 V CB 2.052 33.292 31.823 -0.971 0.000 1.058 514 V HN 0.771 nan 8.190 nan 0.000 0.440 515 N N 1.034 119.419 118.700 -0.525 0.000 2.594 515 N HA 0.394 5.123 4.740 -0.018 0.000 0.280 515 N C -0.515 174.883 175.510 -0.187 0.000 1.156 515 N CA -0.637 52.231 53.050 -0.302 0.000 0.831 515 N CB 1.113 39.575 38.487 -0.041 0.000 1.379 515 N HN 0.933 nan 8.380 nan 0.000 0.536 516 W N 2.002 123.086 121.300 -0.360 0.000 3.047 516 W HA 0.213 4.858 4.660 -0.024 0.000 0.250 516 W C 0.086 176.106 176.519 -0.832 0.000 1.314 516 W CA -0.305 56.590 57.345 -0.750 0.000 1.540 516 W CB 0.249 28.908 29.460 -1.334 0.000 1.127 516 W HN 0.435 nan 8.180 nan 0.000 0.679 517 F N -0.263 119.720 119.950 0.055 0.000 2.735 517 F HA 0.297 4.815 4.527 -0.015 0.000 0.308 517 F C 1.075 177.031 175.800 0.259 0.000 1.112 517 F CA -0.822 57.265 58.000 0.145 0.000 1.235 517 F CB -0.271 38.794 39.000 0.108 0.000 1.027 517 F HN -0.409 nan 8.300 nan 0.000 0.528 518 R N 2.391 123.044 120.500 0.256 0.000 2.522 518 R HA 0.188 4.517 4.340 -0.018 0.000 0.284 518 R C -0.346 176.076 176.300 0.203 0.000 1.032 518 R CA 0.438 56.626 56.100 0.147 0.000 1.049 518 R CB 0.494 30.803 30.300 0.015 0.000 0.956 518 R HN 0.162 nan 8.270 nan 0.000 0.422 519 K N 2.395 122.862 120.400 0.111 0.000 2.267 519 K HA 0.161 4.470 4.320 -0.018 0.000 0.246 519 K C -0.570 176.031 176.600 0.000 0.000 0.954 519 K CA -1.006 55.307 56.287 0.043 0.000 0.824 519 K CB 1.339 33.798 32.500 -0.067 0.000 1.167 519 K HN 0.631 nan 8.250 nan 0.000 0.431 520 D N 0.668 121.063 120.400 -0.008 0.000 2.447 520 D HA 0.039 4.668 4.640 -0.018 0.000 0.265 520 D C 0.512 176.796 176.300 -0.028 0.000 1.250 520 D CA -0.185 53.808 54.000 -0.013 0.000 1.046 520 D CB 0.536 41.335 40.800 -0.002 0.000 1.095 520 D HN 0.348 nan 8.370 nan 0.000 0.555 521 K N -0.640 119.747 120.400 -0.021 0.000 2.152 521 K HA -0.153 4.156 4.320 -0.018 0.000 0.206 521 K C 0.748 177.331 176.600 -0.028 0.000 1.048 521 K CA 1.524 57.798 56.287 -0.022 0.000 0.933 521 K CB -0.606 31.886 32.500 -0.013 0.000 0.721 521 K HN 0.447 nan 8.250 nan 0.000 0.447 522 N N -0.184 118.497 118.700 -0.032 0.000 2.295 522 N HA 0.104 4.833 4.740 -0.018 0.000 0.221 522 N C 0.303 175.775 175.510 -0.062 0.000 1.129 522 N CA 0.243 53.270 53.050 -0.039 0.000 0.836 522 N CB 1.225 39.694 38.487 -0.030 0.000 1.040 522 N HN 0.288 nan 8.380 nan 0.000 0.494 523 G N 1.195 109.947 108.800 -0.080 0.000 2.162 523 G HA2 -0.359 3.590 3.960 -0.018 0.000 0.260 523 G HA3 -0.359 3.590 3.960 -0.018 0.000 0.260 523 G C 0.096 174.864 174.900 -0.219 0.000 0.976 523 G CA 0.177 45.198 45.100 -0.132 0.000 0.655 523 G HN 0.458 nan 8.290 nan 0.000 0.533 524 K N 0.045 120.349 120.400 -0.160 0.000 2.143 524 K HA 0.601 4.910 4.320 -0.018 0.000 0.272 524 K C -0.022 176.500 176.600 -0.130 0.000 1.001 524 K CA -0.987 55.201 56.287 -0.164 0.000 0.915 524 K CB 0.302 32.768 32.500 -0.056 0.000 1.047 524 K HN -0.094 nan 8.250 nan 0.000 0.458 525 F N 4.216 124.182 119.950 0.027 0.000 2.578 525 F HA 0.028 4.550 4.527 -0.008 0.000 0.381 525 F C 1.339 177.151 175.800 0.020 0.000 1.069 525 F CA -0.022 57.994 58.000 0.027 0.000 1.231 525 F CB 0.244 39.251 39.000 0.012 0.000 1.086 525 F HN 0.514 nan 8.300 nan 0.000 0.564 526 L N 3.014 124.381 121.223 0.240 0.000 2.141 526 L HA -0.110 4.219 4.340 -0.018 0.000 0.209 526 L C 0.636 177.635 176.870 0.216 0.000 1.094 526 L CA 0.868 55.807 54.840 0.166 0.000 0.763 526 L CB -0.034 42.091 42.059 0.111 0.000 0.908 526 L HN 0.579 nan 8.230 nan 0.000 0.437 527 W N 1.647 122.932 121.300 -0.026 0.000 2.587 527 W HA 0.252 4.898 4.660 -0.023 0.000 0.324 527 W C -1.942 174.469 176.519 -0.179 0.000 1.040 527 W CA -1.857 55.415 57.345 -0.122 0.000 1.222 527 W CB 1.890 31.247 29.460 -0.172 0.000 1.381 527 W HN -0.169 nan 8.180 nan 0.000 0.483 528 P HA 0.020 nan 4.420 nan 0.000 0.221 528 P C 0.948 177.852 177.300 -0.659 0.000 1.150 528 P CA 1.813 64.590 63.100 -0.539 0.000 0.800 528 P CB 0.640 32.030 31.700 -0.516 0.000 0.787 529 G N -0.522 107.612 108.800 -1.111 0.000 2.562 529 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.250 529 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.250 529 G C -0.004 174.463 174.900 -0.722 0.000 1.269 529 G CA -0.225 44.298 45.100 -0.961 0.000 0.919 529 G HN 0.151 nan 8.290 nan 0.000 0.574 530 F N -1.894 117.712 119.950 -0.572 0.000 2.216 530 F HA -0.265 4.249 4.527 -0.022 0.000 0.313 530 F C 2.637 178.225 175.800 -0.352 0.000 1.030 530 F CA 2.680 60.445 58.000 -0.391 0.000 0.956 530 F CB -1.710 37.120 39.000 -0.283 0.000 4.025 530 F HN 1.741 nan 8.300 nan 0.000 0.164 531 G N -0.167 108.615 108.800 -0.030 0.000 2.527 531 G HA2 -0.149 3.800 3.960 -0.018 0.000 0.219 531 G HA3 -0.149 3.800 3.960 -0.018 0.000 0.219 531 G C 1.089 175.889 174.900 -0.166 0.000 1.117 531 G CA 1.158 46.201 45.100 -0.096 0.000 0.759 531 G HN 0.557 nan 8.290 nan 0.000 0.556 532 E N 0.955 121.001 120.200 -0.256 0.000 2.427 532 E HA -0.028 4.311 4.350 -0.018 0.000 0.196 532 E C 1.741 178.251 176.600 -0.151 0.000 1.028 532 E CA 0.028 56.242 56.400 -0.309 0.000 0.864 532 E CB -0.153 29.176 29.700 -0.618 0.000 0.813 532 E HN 0.332 nan 8.360 nan 0.000 0.514 533 N N 1.183 119.736 118.700 -0.245 0.000 2.443 533 N HA -0.115 4.614 4.740 -0.018 0.000 0.184 533 N C 1.779 177.209 175.510 -0.133 0.000 1.037 533 N CA 1.081 53.966 53.050 -0.275 0.000 0.896 533 N CB -0.251 37.744 38.487 -0.821 0.000 0.959 533 N HN 0.178 nan 8.380 nan 0.000 0.442 534 S N 0.840 116.450 115.700 -0.150 0.000 2.419 534 S HA -0.095 4.364 4.470 -0.018 0.000 0.235 534 S C 1.825 176.236 174.600 -0.314 0.000 1.019 534 S CA 0.598 58.667 58.200 -0.218 0.000 0.982 534 S CB -0.200 62.866 63.200 -0.223 0.000 0.789 534 S HN 0.287 nan 8.310 nan 0.000 0.490 535 R N 0.566 120.979 120.500 -0.146 0.000 2.092 535 R HA 0.058 4.387 4.340 -0.018 0.000 0.231 535 R C 2.240 178.522 176.300 -0.030 0.000 1.119 535 R CA 1.325 57.379 56.100 -0.078 0.000 0.970 535 R CB -0.669 29.713 30.300 0.138 0.000 0.864 535 R HN 0.352 nan 8.270 nan 0.000 0.440 536 V N 1.384 121.309 119.914 0.018 0.000 2.379 536 V HA -0.170 3.939 4.120 -0.018 0.000 0.245 536 V C 2.219 178.341 176.094 0.047 0.000 1.044 536 V CA 1.491 63.820 62.300 0.048 0.000 1.036 536 V CB -0.371 31.515 31.823 0.105 0.000 0.664 536 V HN 0.266 nan 8.190 nan 0.000 0.453 537 L N 0.149 121.355 121.223 -0.028 0.000 2.083 537 L HA -0.222 4.107 4.340 -0.018 0.000 0.209 537 L C 2.575 179.383 176.870 -0.104 0.000 1.083 537 L CA 2.121 56.929 54.840 -0.053 0.000 0.752 537 L CB -0.700 41.334 42.059 -0.042 0.000 0.899 537 L HN 0.480 nan 8.230 nan 0.000 0.433 538 E N 0.044 120.039 120.200 -0.342 0.000 2.085 538 E HA -0.300 4.039 4.350 -0.018 0.000 0.194 538 E C 2.152 178.790 176.600 0.063 0.000 0.994 538 E CA 1.704 57.870 56.400 -0.389 0.000 0.801 538 E CB -0.298 29.006 29.700 -0.661 0.000 0.743 538 E HN 0.493 nan 8.360 nan 0.000 0.453 539 W N 0.935 122.186 121.300 -0.082 0.000 2.381 539 W HA -0.117 4.532 4.660 -0.017 0.000 0.301 539 W C 2.072 178.594 176.519 0.004 0.000 1.205 539 W CA 1.769 59.108 57.345 -0.010 0.000 1.285 539 W CB -0.133 29.311 29.460 -0.027 0.000 1.133 539 W HN 0.060 nan 8.180 nan 0.000 0.521 540 M N -0.826 118.712 119.600 -0.103 0.000 2.080 540 M HA -0.201 4.268 4.480 -0.018 0.000 0.260 540 M C 2.217 178.466 176.300 -0.086 0.000 1.068 540 M CA 2.095 57.117 55.300 -0.464 0.000 1.109 540 M CB -1.118 31.023 32.600 -0.764 0.000 1.342 540 M HN 0.106 nan 8.290 nan 0.000 0.405 541 F N 0.798 120.707 119.950 -0.068 0.000 2.095 541 F HA -0.155 4.360 4.527 -0.019 0.000 0.298 541 F C 2.273 178.091 175.800 0.031 0.000 1.104 541 F CA 1.776 59.813 58.000 0.063 0.000 1.232 541 F CB -0.537 38.598 39.000 0.224 0.000 0.987 541 F HN 0.114 nan 8.300 nan 0.000 0.475 542 G N 0.285 109.278 108.800 0.321 0.000 2.440 542 G HA2 -0.243 3.706 3.960 -0.018 0.000 0.218 542 G HA3 -0.243 3.706 3.960 -0.018 0.000 0.218 542 G C 1.757 176.641 174.900 -0.027 0.000 1.154 542 G CA 0.493 45.692 45.100 0.164 0.000 0.767 542 G HN 0.158 nan 8.290 nan 0.000 0.552 543 R N 0.199 120.582 120.500 -0.195 0.000 2.081 543 R HA 0.068 4.397 4.340 -0.018 0.000 0.235 543 R C 2.612 178.864 176.300 -0.081 0.000 1.131 543 R CA 0.686 56.643 56.100 -0.239 0.000 0.960 543 R CB -0.833 29.211 30.300 -0.428 0.000 0.856 543 R HN 0.466 nan 8.270 nan 0.000 0.436 544 I N 1.213 121.775 120.570 -0.014 0.000 2.361 544 I HA -0.212 3.947 4.170 -0.018 0.000 0.251 544 I C 1.838 177.917 176.117 -0.063 0.000 1.133 544 I CA 1.190 62.473 61.300 -0.028 0.000 1.413 544 I CB -0.142 37.823 38.000 -0.058 0.000 1.073 544 I HN 0.035 nan 8.210 nan 0.000 0.424 545 E N 0.543 120.710 120.200 -0.055 0.000 2.435 545 E HA 0.021 4.360 4.350 -0.018 0.000 0.195 545 E C 1.521 178.112 176.600 -0.015 0.000 1.029 545 E CA 0.822 57.208 56.400 -0.023 0.000 0.865 545 E CB 0.133 29.863 29.700 0.049 0.000 0.833 545 E HN 0.531 nan 8.360 nan 0.000 0.510 546 G N 2.464 111.243 108.800 -0.035 0.000 2.141 546 G HA2 -0.282 3.667 3.960 -0.018 0.000 0.195 546 G HA3 -0.282 3.667 3.960 -0.018 0.000 0.195 546 G C 0.011 174.886 174.900 -0.040 0.000 1.012 546 G CA 0.321 45.395 45.100 -0.043 0.000 0.696 546 G HN 0.309 nan 8.290 nan 0.000 0.508 547 E N 0.324 120.499 120.200 -0.042 0.000 2.373 547 E HA 0.351 4.690 4.350 -0.018 0.000 0.267 547 E C -0.002 176.573 176.600 -0.040 0.000 1.032 547 E CA -0.480 55.906 56.400 -0.023 0.000 0.889 547 E CB 0.451 30.150 29.700 -0.002 0.000 0.984 547 E HN 0.026 nan 8.360 nan 0.000 0.425 548 D N 2.685 123.082 120.400 -0.005 0.000 2.934 548 D HA 0.020 4.649 4.640 -0.018 0.000 0.237 548 D C -0.209 176.122 176.300 0.051 0.000 1.158 548 D CA 0.142 54.146 54.000 0.006 0.000 0.971 548 D CB -0.447 40.364 40.800 0.017 0.000 1.123 548 D HN 0.343 nan 8.370 nan 0.000 0.467 549 S N -1.012 114.730 115.700 0.070 0.000 2.601 549 S HA 0.577 5.036 4.470 -0.018 0.000 0.244 549 S C 0.425 175.281 174.600 0.426 0.000 1.001 549 S CA -0.703 57.626 58.200 0.215 0.000 0.984 549 S CB 0.732 64.064 63.200 0.220 0.000 0.842 549 S HN 0.240 nan 8.310 nan 0.000 0.474 550 A N 1.416 124.402 122.820 0.276 0.000 2.401 550 A HA 0.795 5.104 4.320 -0.018 0.000 0.310 550 A C -0.647 177.110 177.584 0.288 0.000 1.075 550 A CA -0.817 51.452 52.037 0.387 0.000 0.746 550 A CB 1.643 20.787 19.000 0.240 0.000 1.277 550 A HN 0.353 nan 8.150 nan 0.000 0.425 551 K N 1.832 122.424 120.400 0.320 0.000 2.324 551 K HA 0.586 4.895 4.320 -0.018 0.000 0.253 551 K C -1.542 175.223 176.600 0.274 0.000 0.932 551 K CA -0.725 55.699 56.287 0.228 0.000 0.799 551 K CB 1.516 34.070 32.500 0.091 0.000 1.154 551 K HN 0.595 nan 8.250 nan 0.000 0.425 552 L N 3.923 125.261 121.223 0.192 0.000 2.331 552 L HA 0.354 4.683 4.340 -0.018 0.000 0.278 552 L C -0.380 176.442 176.870 -0.080 0.000 1.106 552 L CA 0.721 55.547 54.840 -0.024 0.000 0.824 552 L CB 1.007 43.037 42.059 -0.049 0.000 1.142 552 L HN 0.874 nan 8.230 nan 0.000 0.443 553 T N 1.549 116.009 114.554 -0.157 0.000 2.888 553 T HA 0.591 4.930 4.350 -0.018 0.000 0.288 553 T C -2.116 172.432 174.700 -0.253 0.000 1.063 553 T CA -1.644 60.353 62.100 -0.172 0.000 1.010 553 T CB 1.439 70.207 68.868 -0.167 0.000 1.214 553 T HN 0.393 nan 8.240 nan 0.000 0.533 554 P HA 0.050 nan 4.420 nan 0.000 0.221 554 P C 1.328 178.377 177.300 -0.419 0.000 1.145 554 P CA 0.754 63.669 63.100 -0.309 0.000 0.795 554 P CB -0.227 31.308 31.700 -0.275 0.000 0.775 555 I N -6.162 114.084 120.570 -0.539 0.000 3.956 555 I HA 0.464 4.623 4.170 -0.018 0.000 0.333 555 I C 0.709 176.624 176.117 -0.337 0.000 1.302 555 I CA 0.034 60.949 61.300 -0.642 0.000 1.122 555 I CB 0.100 37.345 38.000 -1.258 0.000 1.013 555 I HN -0.054 nan 8.210 nan 0.000 0.405 556 G N 0.689 109.337 108.800 -0.252 0.000 2.334 556 G HA2 -0.010 3.939 3.960 -0.018 0.000 0.315 556 G HA3 -0.010 3.939 3.960 -0.018 0.000 0.315 556 G C -1.553 173.297 174.900 -0.084 0.000 1.284 556 G CA -0.916 44.143 45.100 -0.067 0.000 0.985 556 G HN 0.129 nan 8.290 nan 0.000 0.504 557 Y N 0.152 120.614 120.300 0.270 0.000 2.377 557 Y HA 0.462 5.000 4.550 -0.019 0.000 0.330 557 Y C 1.311 177.453 175.900 0.403 0.000 1.108 557 Y CA 0.278 58.561 58.100 0.305 0.000 1.308 557 Y CB 1.200 39.870 38.460 0.349 0.000 1.216 557 Y HN 0.763 nan 8.280 nan 0.000 0.518 558 V N 1.281 121.417 119.914 0.370 0.000 3.019 558 V HA 0.739 4.848 4.120 -0.018 0.000 0.317 558 V C -2.866 173.147 176.094 -0.136 0.000 1.094 558 V CA -3.546 58.794 62.300 0.067 0.000 1.000 558 V CB 1.869 33.668 31.823 -0.040 0.000 1.060 558 V HN 0.440 nan 8.190 nan 0.000 0.443 559 P HA 0.229 nan 4.420 nan 0.000 0.269 559 P C -0.470 176.630 177.300 -0.333 0.000 1.209 559 P CA -0.085 62.572 63.100 -0.738 0.000 0.776 559 P CB 0.302 31.180 31.700 -1.371 0.000 0.876 560 K N 1.322 121.693 120.400 -0.049 0.000 2.234 560 K HA 0.048 4.357 4.320 -0.018 0.000 0.251 560 K C 0.387 176.911 176.600 -0.126 0.000 1.011 560 K CA -0.040 56.222 56.287 -0.043 0.000 0.889 560 K CB 0.161 32.692 32.500 0.052 0.000 1.011 560 K HN 0.467 nan 8.250 nan 0.000 0.505 561 E N 1.405 121.555 120.200 -0.084 0.000 2.384 561 E HA -0.100 4.239 4.350 -0.018 0.000 0.266 561 E C -0.533 176.045 176.600 -0.037 0.000 1.012 561 E CA 0.241 56.596 56.400 -0.075 0.000 0.901 561 E CB 0.366 30.044 29.700 -0.036 0.000 0.967 561 E HN 0.496 nan 8.360 nan 0.000 0.435 562 D N 0.845 121.226 120.400 -0.033 0.000 2.946 562 D HA -0.281 4.348 4.640 -0.018 0.000 0.202 562 D C 0.926 177.237 176.300 0.018 0.000 1.068 562 D CA 1.305 55.306 54.000 0.002 0.000 1.011 562 D CB -1.276 39.535 40.800 0.018 0.000 1.105 562 D HN 0.531 nan 8.370 nan 0.000 0.425 563 A N 0.121 122.944 122.820 0.004 0.000 1.969 563 A HA 0.100 4.409 4.320 -0.018 0.000 0.218 563 A C 1.277 178.914 177.584 0.088 0.000 1.169 563 A CA 0.549 52.634 52.037 0.080 0.000 0.635 563 A CB 0.005 19.090 19.000 0.141 0.000 0.810 563 A HN 0.334 nan 8.150 nan 0.000 0.445 564 L N 0.985 122.198 121.223 -0.016 0.000 2.349 564 L HA 0.130 4.459 4.340 -0.018 0.000 0.275 564 L C 0.073 176.977 176.870 0.057 0.000 1.115 564 L CA -0.635 54.214 54.840 0.014 0.000 0.820 564 L CB 0.522 42.560 42.059 -0.036 0.000 1.135 564 L HN 0.266 nan 8.230 nan 0.000 0.445 565 N N 4.202 122.943 118.700 0.069 0.000 2.399 565 N HA 0.105 4.834 4.740 -0.018 0.000 0.259 565 N C 0.018 175.575 175.510 0.079 0.000 1.160 565 N CA 0.209 53.296 53.050 0.062 0.000 0.946 565 N CB 0.620 39.134 38.487 0.045 0.000 1.156 565 N HN 0.549 nan 8.380 nan 0.000 0.489 566 L N 2.634 123.903 121.223 0.077 0.000 2.857 566 L HA 0.220 4.549 4.340 -0.018 0.000 0.249 566 L C 0.590 177.486 176.870 0.044 0.000 1.172 566 L CA -0.184 54.711 54.840 0.091 0.000 0.980 566 L CB 0.110 42.241 42.059 0.119 0.000 1.299 566 L HN 0.245 nan 8.230 nan 0.000 0.535 567 K N 0.681 121.098 120.400 0.030 0.000 2.326 567 K HA 0.350 4.659 4.320 -0.018 0.000 0.275 567 K C 1.084 177.680 176.600 -0.006 0.000 1.018 567 K CA 0.576 56.872 56.287 0.014 0.000 0.962 567 K CB 1.010 33.521 32.500 0.019 0.000 0.953 567 K HN 0.189 nan 8.250 nan 0.000 0.475 568 G N 1.436 110.229 108.800 -0.013 0.000 2.179 568 G HA2 -0.229 3.720 3.960 -0.018 0.000 0.260 568 G HA3 -0.229 3.720 3.960 -0.018 0.000 0.260 568 G C 0.495 175.365 174.900 -0.050 0.000 0.977 568 G CA -0.113 44.970 45.100 -0.029 0.000 0.641 568 G HN 0.472 nan 8.290 nan 0.000 0.533 569 L N 0.379 121.573 121.223 -0.048 0.000 2.202 569 L HA 0.496 4.825 4.340 -0.018 0.000 0.205 569 L C 2.246 179.081 176.870 -0.059 0.000 1.083 569 L CA 2.644 57.437 54.840 -0.079 0.000 0.790 569 L CB -1.079 40.928 42.059 -0.086 0.000 0.942 569 L HN 1.611 nan 8.230 nan 0.000 0.452 570 G N -0.433 108.350 108.800 -0.028 0.000 2.525 570 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.248 570 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.248 570 G C -0.429 174.468 174.900 -0.004 0.000 1.238 570 G CA -0.048 45.042 45.100 -0.017 0.000 0.926 570 G HN 0.258 nan 8.290 nan 0.000 0.574 571 D N 0.891 121.289 120.400 -0.002 0.000 2.380 571 D HA 0.403 5.032 4.640 -0.018 0.000 0.270 571 D C 0.192 176.506 176.300 0.024 0.000 1.363 571 D CA 0.440 54.448 54.000 0.013 0.000 1.057 571 D CB 0.750 41.556 40.800 0.010 0.000 1.096 571 D HN 0.487 nan 8.370 nan 0.000 0.524 572 V N 3.439 123.380 119.914 0.046 0.000 2.326 572 V HA 0.149 4.258 4.120 -0.018 0.000 0.281 572 V C 0.246 176.397 176.094 0.096 0.000 1.015 572 V CA -1.014 61.339 62.300 0.088 0.000 0.823 572 V CB 1.375 33.279 31.823 0.134 0.000 1.009 572 V HN 0.384 nan 8.190 nan 0.000 0.436 573 N N 4.570 123.321 118.700 0.085 0.000 2.508 573 N HA 0.099 4.828 4.740 -0.018 0.000 0.253 573 N C 0.897 176.463 175.510 0.093 0.000 1.145 573 N CA 0.045 53.139 53.050 0.074 0.000 0.973 573 N CB 1.519 40.036 38.487 0.051 0.000 1.305 573 N HN 0.428 nan 8.380 nan 0.000 0.506 574 V N 3.241 123.228 119.914 0.122 0.000 2.427 574 V HA -0.192 3.917 4.120 -0.018 0.000 0.248 574 V C 1.765 177.976 176.094 0.196 0.000 1.051 574 V CA 1.515 63.931 62.300 0.195 0.000 1.048 574 V CB -0.504 31.433 31.823 0.189 0.000 0.666 574 V HN 0.547 nan 8.190 nan 0.000 0.456 575 E N 0.520 120.791 120.200 0.119 0.000 2.058 575 E HA -0.252 4.087 4.350 -0.018 0.000 0.194 575 E C 2.277 178.924 176.600 0.079 0.000 0.997 575 E CA 1.578 58.034 56.400 0.094 0.000 0.801 575 E CB -0.205 29.531 29.700 0.060 0.000 0.746 575 E HN 0.670 nan 8.360 nan 0.000 0.450 576 E N 0.174 120.405 120.200 0.052 0.000 2.152 576 E HA -0.153 4.186 4.350 -0.018 0.000 0.192 576 E C 1.922 178.512 176.600 -0.017 0.000 0.983 576 E CA 0.306 56.717 56.400 0.018 0.000 0.818 576 E CB 0.112 29.819 29.700 0.012 0.000 0.758 576 E HN 0.097 nan 8.360 nan 0.000 0.467 577 L N -0.169 121.035 121.223 -0.032 0.000 2.056 577 L HA -0.092 4.237 4.340 -0.018 0.000 0.207 577 L C 1.362 178.000 176.870 -0.388 0.000 1.078 577 L CA 1.710 56.426 54.840 -0.206 0.000 0.749 577 L CB -0.302 41.613 42.059 -0.240 0.000 0.901 577 L HN 0.108 nan 8.230 nan 0.000 0.433 578 F N -0.472 119.461 119.950 -0.029 0.000 2.664 578 F HA 0.384 4.902 4.527 -0.014 0.000 0.303 578 F C 1.503 177.296 175.800 -0.013 0.000 1.092 578 F CA -0.246 57.734 58.000 -0.033 0.000 1.305 578 F CB -0.665 38.297 39.000 -0.064 0.000 1.054 578 F HN 0.029 nan 8.300 nan 0.000 0.565 579 G N 1.931 110.793 108.800 0.102 0.000 2.248 579 G HA2 0.258 4.207 3.960 -0.018 0.000 0.260 579 G HA3 0.258 4.207 3.960 -0.018 0.000 0.260 579 G C -0.241 174.712 174.900 0.089 0.000 1.214 579 G CA -0.119 45.026 45.100 0.074 0.000 0.979 579 G HN 0.270 nan 8.290 nan 0.000 0.454 580 I N 2.442 123.075 120.570 0.104 0.000 2.359 580 I HA 0.178 4.337 4.170 -0.018 0.000 0.284 580 I C 0.534 176.766 176.117 0.192 0.000 1.018 580 I CA -0.361 61.035 61.300 0.160 0.000 1.173 580 I CB 1.609 39.603 38.000 -0.011 0.000 1.326 580 I HN 0.462 nan 8.210 nan 0.000 0.462 581 S N 5.805 121.691 115.700 0.309 0.000 2.525 581 S HA 0.232 4.691 4.470 -0.018 0.000 0.278 581 S C 1.088 175.897 174.600 0.348 0.000 1.234 581 S CA -0.514 57.839 58.200 0.255 0.000 1.058 581 S CB 1.384 64.696 63.200 0.187 0.000 0.983 581 S HN 0.733 nan 8.310 nan 0.000 0.495 582 K N 3.049 123.575 120.400 0.211 0.000 2.026 582 K HA -0.124 4.185 4.320 -0.018 0.000 0.208 582 K C 1.849 178.561 176.600 0.186 0.000 1.048 582 K CA 1.582 57.980 56.287 0.185 0.000 0.929 582 K CB -0.298 32.263 32.500 0.101 0.000 0.713 582 K HN 0.847 nan 8.250 nan 0.000 0.439 583 E N -0.287 120.000 120.200 0.145 0.000 2.049 583 E HA -0.236 4.103 4.350 -0.018 0.000 0.198 583 E C 1.911 178.570 176.600 0.098 0.000 1.007 583 E CA 1.643 58.105 56.400 0.103 0.000 0.809 583 E CB -0.212 29.539 29.700 0.084 0.000 0.749 583 E HN 0.328 nan 8.360 nan 0.000 0.450 584 F N -0.481 119.465 119.950 -0.008 0.000 2.102 584 F HA -0.211 4.301 4.527 -0.025 0.000 0.298 584 F C 1.762 177.434 175.800 -0.213 0.000 1.105 584 F CA 1.701 59.616 58.000 -0.140 0.000 1.239 584 F CB -0.388 38.489 39.000 -0.205 0.000 0.991 584 F HN 0.083 nan 8.300 nan 0.000 0.474 585 W N 0.968 122.343 121.300 0.125 0.000 2.436 585 W HA -0.035 4.618 4.660 -0.011 0.000 0.284 585 W C 2.377 178.860 176.519 -0.060 0.000 1.225 585 W CA 1.197 58.559 57.345 0.028 0.000 1.271 585 W CB -0.406 29.110 29.460 0.095 0.000 1.114 585 W HN 0.044 nan 8.180 nan 0.000 0.559 586 E N 0.391 120.664 120.200 0.122 0.000 2.051 586 E HA -0.263 4.076 4.350 -0.018 0.000 0.192 586 E C 1.965 178.537 176.600 -0.047 0.000 0.991 586 E CA 1.365 57.792 56.400 0.044 0.000 0.799 586 E CB -0.182 29.539 29.700 0.035 0.000 0.748 586 E HN -0.010 nan 8.360 nan 0.000 0.449 587 K N 1.459 121.773 120.400 -0.142 0.000 2.063 587 K HA -0.229 4.080 4.320 -0.018 0.000 0.208 587 K C 1.947 178.373 176.600 -0.290 0.000 1.048 587 K CA 1.659 57.812 56.287 -0.223 0.000 0.928 587 K CB -0.114 32.209 32.500 -0.295 0.000 0.713 587 K HN -0.089 nan 8.250 nan 0.000 0.442 588 E N -0.048 119.874 120.200 -0.463 0.000 2.077 588 E HA -0.135 4.204 4.350 -0.018 0.000 0.193 588 E C 1.803 178.339 176.600 -0.108 0.000 0.989 588 E CA 1.658 57.787 56.400 -0.452 0.000 0.800 588 E CB -0.232 28.990 29.700 -0.797 0.000 0.746 588 E HN 0.242 nan 8.360 nan 0.000 0.452 589 V N -1.145 118.786 119.914 0.029 0.000 2.407 589 V HA -0.208 3.901 4.120 -0.018 0.000 0.248 589 V C 1.983 178.119 176.094 0.070 0.000 1.055 589 V CA 2.070 64.440 62.300 0.116 0.000 1.049 589 V CB -0.789 31.117 31.823 0.138 0.000 0.662 589 V HN 0.153 nan 8.190 nan 0.000 0.455 590 E N 0.101 120.311 120.200 0.016 0.000 2.058 590 E HA -0.210 4.129 4.350 -0.018 0.000 0.194 590 E C 2.397 179.015 176.600 0.030 0.000 0.997 590 E CA 1.659 58.067 56.400 0.013 0.000 0.801 590 E CB -0.144 29.547 29.700 -0.015 0.000 0.746 590 E HN 0.617 nan 8.360 nan 0.000 0.450 591 E N 0.474 120.679 120.200 0.008 0.000 2.047 591 E HA -0.145 4.194 4.350 -0.018 0.000 0.191 591 E C 2.180 178.877 176.600 0.163 0.000 0.987 591 E CA 0.723 57.157 56.400 0.058 0.000 0.799 591 E CB -0.232 29.461 29.700 -0.012 0.000 0.752 591 E HN 0.339 nan 8.360 nan 0.000 0.449 592 I N 1.562 122.230 120.570 0.162 0.000 2.208 592 I HA -0.291 3.868 4.170 -0.018 0.000 0.245 592 I C 2.355 178.593 176.117 0.202 0.000 1.097 592 I CA 1.423 62.860 61.300 0.227 0.000 1.363 592 I CB -0.293 37.834 38.000 0.212 0.000 1.051 592 I HN 0.045 nan 8.210 nan 0.000 0.413 593 D N 1.396 121.885 120.400 0.148 0.000 2.087 593 D HA -0.207 4.422 4.640 -0.018 0.000 0.192 593 D C 2.131 178.471 176.300 0.067 0.000 0.993 593 D CA 1.676 55.738 54.000 0.103 0.000 0.828 593 D CB -0.024 40.817 40.800 0.069 0.000 0.968 593 D HN 0.213 nan 8.370 nan 0.000 0.448 594 K N -0.996 119.441 120.400 0.062 0.000 2.103 594 K HA -0.202 4.107 4.320 -0.018 0.000 0.207 594 K C 2.321 178.931 176.600 0.017 0.000 1.048 594 K CA 1.209 57.517 56.287 0.035 0.000 0.930 594 K CB -0.397 32.127 32.500 0.041 0.000 0.716 594 K HN 0.288 nan 8.250 nan 0.000 0.444 595 Y N 1.749 121.983 120.300 -0.110 0.000 2.133 595 Y HA -0.169 4.372 4.550 -0.014 0.000 0.287 595 Y C 1.841 177.648 175.900 -0.156 0.000 1.134 595 Y CA 1.328 59.276 58.100 -0.253 0.000 1.133 595 Y CB -0.316 37.739 38.460 -0.674 0.000 0.987 595 Y HN -0.094 nan 8.280 nan 0.000 0.502 596 L N 0.247 121.390 121.223 -0.133 0.000 2.046 596 L HA -0.204 4.125 4.340 -0.018 0.000 0.208 596 L C 2.604 179.384 176.870 -0.150 0.000 1.077 596 L CA 1.893 56.641 54.840 -0.153 0.000 0.747 596 L CB -0.662 41.424 42.059 0.045 0.000 0.896 596 L HN 0.362 nan 8.230 nan 0.000 0.432 597 E N 0.384 120.531 120.200 -0.089 0.000 2.038 597 E HA -0.308 4.031 4.350 -0.018 0.000 0.195 597 E C 1.754 178.288 176.600 -0.110 0.000 1.000 597 E CA 1.997 58.351 56.400 -0.077 0.000 0.803 597 E CB 0.044 29.719 29.700 -0.042 0.000 0.750 597 E HN 0.390 nan 8.360 nan 0.000 0.448 598 D N -0.437 119.882 120.400 -0.135 0.000 2.084 598 D HA -0.155 4.473 4.640 -0.018 0.000 0.196 598 D C 2.007 178.193 176.300 -0.189 0.000 0.985 598 D CA 1.216 55.134 54.000 -0.136 0.000 0.826 598 D CB 0.014 40.747 40.800 -0.113 0.000 0.978 598 D HN 0.098 nan 8.370 nan 0.000 0.456 599 Q N -0.529 119.074 119.800 -0.328 0.000 2.269 599 Q HA 0.049 4.378 4.340 -0.018 0.000 0.201 599 Q C 2.069 177.931 176.000 -0.231 0.000 0.946 599 Q CA 0.572 56.162 55.803 -0.355 0.000 0.877 599 Q CB 0.687 28.997 28.738 -0.713 0.000 0.963 599 Q HN 0.321 nan 8.270 nan 0.000 0.472 600 V N -0.131 119.660 119.914 -0.205 0.000 3.307 600 V HA 0.039 4.148 4.120 -0.018 0.000 0.244 600 V C 1.123 177.150 176.094 -0.112 0.000 1.196 600 V CA 0.599 62.822 62.300 -0.130 0.000 1.132 600 V CB -0.302 31.448 31.823 -0.121 0.000 0.875 600 V HN 0.266 nan 8.190 nan 0.000 0.468 601 N N 1.453 120.089 118.700 -0.107 0.000 1.241 601 N HA -0.402 4.327 4.740 -0.018 0.000 0.135 601 N C 1.232 176.704 175.510 -0.063 0.000 0.723 601 N CA 2.650 55.652 53.050 -0.080 0.000 0.950 601 N CB -1.487 36.952 38.487 -0.080 0.000 1.215 601 N HN 0.413 nan 8.380 nan 0.000 0.520 602 A N -0.854 121.932 122.820 -0.058 0.000 2.119 602 A HA -0.023 4.286 4.320 -0.018 0.000 0.217 602 A C 1.186 178.744 177.584 -0.043 0.000 1.153 602 A CA 1.918 53.929 52.037 -0.043 0.000 0.692 602 A CB -0.307 18.668 19.000 -0.041 0.000 0.799 602 A HN 0.597 nan 8.150 nan 0.000 0.458 603 D N -0.806 119.557 120.400 -0.063 0.000 2.328 603 D HA 0.120 4.749 4.640 -0.018 0.000 0.221 603 D C -0.016 176.233 176.300 -0.085 0.000 1.072 603 D CA -0.101 53.857 54.000 -0.070 0.000 0.850 603 D CB 0.102 40.849 40.800 -0.088 0.000 0.922 603 D HN 0.327 nan 8.370 nan 0.000 0.516 604 L N 2.735 123.914 121.223 -0.073 0.000 2.433 604 L HA 0.222 4.551 4.340 -0.018 0.000 0.275 604 L C -2.265 174.596 176.870 -0.016 0.000 1.128 604 L CA -1.230 53.568 54.840 -0.070 0.000 0.875 604 L CB 0.317 42.344 42.059 -0.053 0.000 1.171 604 L HN -0.258 nan 8.230 nan 0.000 0.463 605 P HA -0.025 nan 4.420 nan 0.000 0.269 605 P C 0.110 177.483 177.300 0.120 0.000 1.209 605 P CA 0.078 63.218 63.100 0.067 0.000 0.776 605 P CB 0.305 32.048 31.700 0.072 0.000 0.876 606 Y N 2.381 122.693 120.300 0.020 0.000 2.102 606 Y HA -0.340 4.199 4.550 -0.018 0.000 0.280 606 Y C 1.942 177.869 175.900 0.045 0.000 1.178 606 Y CA 2.068 60.184 58.100 0.026 0.000 1.146 606 Y CB -0.230 38.243 38.460 0.023 0.000 0.968 606 Y HN 0.410 nan 8.280 nan 0.000 0.504 607 E N -0.187 120.180 120.200 0.277 0.000 2.118 607 E HA -0.213 4.126 4.350 -0.018 0.000 0.195 607 E C 2.022 178.697 176.600 0.124 0.000 0.992 607 E CA 1.568 58.092 56.400 0.207 0.000 0.804 607 E CB -0.253 29.584 29.700 0.228 0.000 0.741 607 E HN 0.443 nan 8.360 nan 0.000 0.458 608 I N 0.857 121.501 120.570 0.123 0.000 2.233 608 I HA -0.165 3.994 4.170 -0.018 0.000 0.243 608 I C 2.308 178.490 176.117 0.109 0.000 1.093 608 I CA 1.145 62.541 61.300 0.159 0.000 1.380 608 I CB -1.134 36.958 38.000 0.152 0.000 1.067 608 I HN 0.146 nan 8.210 nan 0.000 0.413 609 E N 1.253 121.463 120.200 0.017 0.000 2.097 609 E HA -0.268 4.071 4.350 -0.018 0.000 0.196 609 E C 2.347 178.867 176.600 -0.133 0.000 1.000 609 E CA 1.332 57.696 56.400 -0.061 0.000 0.804 609 E CB -0.128 29.490 29.700 -0.137 0.000 0.740 609 E HN 0.378 nan 8.360 nan 0.000 0.454 610 R N 0.354 120.748 120.500 -0.176 0.000 2.073 610 R HA -0.139 4.190 4.340 -0.018 0.000 0.234 610 R C 2.134 178.346 176.300 -0.147 0.000 1.134 610 R CA 1.517 57.514 56.100 -0.172 0.000 0.952 610 R CB -0.004 30.225 30.300 -0.118 0.000 0.850 610 R HN 0.011 nan 8.270 nan 0.000 0.433 611 E N 0.807 120.926 120.200 -0.134 0.000 2.118 611 E HA -0.219 4.120 4.350 -0.018 0.000 0.195 611 E C 1.953 178.212 176.600 -0.568 0.000 0.992 611 E CA 0.955 57.174 56.400 -0.302 0.000 0.804 611 E CB -0.364 29.196 29.700 -0.232 0.000 0.741 611 E HN 0.278 nan 8.360 nan 0.000 0.458 612 L N 1.231 122.211 121.223 -0.405 0.000 2.017 612 L HA -0.164 4.165 4.340 -0.018 0.000 0.208 612 L C 2.298 179.063 176.870 -0.176 0.000 1.073 612 L CA 1.712 56.395 54.840 -0.261 0.000 0.745 612 L CB -0.260 41.840 42.059 0.069 0.000 0.894 612 L HN -0.082 nan 8.230 nan 0.000 0.432 613 R N -0.350 120.062 120.500 -0.146 0.000 2.083 613 R HA -0.159 4.170 4.340 -0.018 0.000 0.237 613 R C 2.321 178.540 176.300 -0.135 0.000 1.137 613 R CA 1.654 57.684 56.100 -0.118 0.000 0.951 613 R CB -0.876 29.354 30.300 -0.117 0.000 0.851 613 R HN 0.558 nan 8.270 nan 0.000 0.434 614 A N 0.978 123.691 122.820 -0.178 0.000 1.877 614 A HA -0.163 4.146 4.320 -0.018 0.000 0.216 614 A C 2.093 179.552 177.584 -0.208 0.000 1.186 614 A CA 1.272 53.198 52.037 -0.184 0.000 0.620 614 A CB -0.620 18.259 19.000 -0.201 0.000 0.822 614 A HN 0.260 nan 8.150 nan 0.000 0.443 615 L N 0.069 121.129 121.223 -0.272 0.000 2.042 615 L HA -0.167 4.162 4.340 -0.018 0.000 0.210 615 L C 2.284 179.086 176.870 -0.112 0.000 1.076 615 L CA 2.734 57.442 54.840 -0.220 0.000 0.749 615 L CB -0.648 41.274 42.059 -0.228 0.000 0.893 615 L HN 0.476 nan 8.230 nan 0.000 0.432 616 K N -1.112 119.239 120.400 -0.080 0.000 2.063 616 K HA -0.286 4.023 4.320 -0.018 0.000 0.208 616 K C 2.254 178.828 176.600 -0.043 0.000 1.048 616 K CA 1.871 58.139 56.287 -0.030 0.000 0.928 616 K CB -0.135 32.351 32.500 -0.023 0.000 0.713 616 K HN 0.416 nan 8.250 nan 0.000 0.442 617 Q N 0.608 120.367 119.800 -0.069 0.000 2.083 617 Q HA -0.063 4.266 4.340 -0.018 0.000 0.198 617 Q C 1.858 177.815 176.000 -0.072 0.000 0.969 617 Q CA 1.491 57.255 55.803 -0.064 0.000 0.838 617 Q CB 0.100 28.795 28.738 -0.071 0.000 0.900 617 Q HN 0.244 nan 8.270 nan 0.000 0.436 618 R N -0.441 119.997 120.500 -0.102 0.000 2.075 618 R HA -0.042 4.287 4.340 -0.018 0.000 0.232 618 R C 2.288 178.532 176.300 -0.093 0.000 1.126 618 R CA 1.505 57.536 56.100 -0.115 0.000 0.963 618 R CB -0.353 29.845 30.300 -0.170 0.000 0.858 618 R HN 0.324 nan 8.270 nan 0.000 0.435 619 I N 0.808 121.331 120.570 -0.077 0.000 2.226 619 I HA -0.285 3.874 4.170 -0.018 0.000 0.245 619 I C 2.465 178.577 176.117 -0.008 0.000 1.100 619 I CA 1.561 62.843 61.300 -0.031 0.000 1.374 619 I CB -0.315 37.705 38.000 0.032 0.000 1.057 619 I HN 0.208 nan 8.210 nan 0.000 0.413 620 S N -0.025 115.667 115.700 -0.013 0.000 2.469 620 S HA -0.157 4.302 4.470 -0.018 0.000 0.238 620 S C 1.753 176.345 174.600 -0.014 0.000 0.998 620 S CA 0.736 58.931 58.200 -0.008 0.000 0.957 620 S CB -0.196 62.997 63.200 -0.012 0.000 0.764 620 S HN 0.416 nan 8.310 nan 0.000 0.514 621 Q N 0.379 120.164 119.800 -0.026 0.000 2.360 621 Q HA 0.380 4.709 4.340 -0.018 0.000 0.202 621 Q C 0.578 176.564 176.000 -0.023 0.000 0.915 621 Q CA 0.075 55.862 55.803 -0.026 0.000 0.943 621 Q CB -0.226 28.490 28.738 -0.037 0.000 1.064 621 Q HN 0.667 nan 8.270 nan 0.000 0.511 622 M N 0.000 119.589 119.600 -0.018 0.000 2.572 622 M HA 0.000 4.469 4.480 -0.018 0.000 0.227 622 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 622 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411