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 1k72_1_B DATA FIRST_RESID 2 DATA SEQUENCE GTYNYGEALQ KSIMFYEFQR SGDLPADKRD NWRDDSGMKD GSDVGVDLTG DATA SEQUENCE GWYDAGDHVK FNLPMSYTSA MLAWSLYEDK DAYDKSGQTK YIMDGIKWAN DATA SEQUENCE DYFIKCNPTP GVYYYQVGDG GKDHSWWGPA EVMQMERPSF KVDASKPGSA DATA SEQUENCE VCASTAASLA SAAVVFKSSD PTYAEKCISH AKNLFDMADK AKSDAGYTAA DATA SEQUENCE SGYYSSSSFY DDLSWAAVWL YLATNDSTYL DKAESYVPNW GKEQQTDIIA DATA SEQUENCE YKWGQXWDDV HYGAELLLAK LTNKQLYKDS IEMNLDFWTT GVNGTRVSYT DATA SEQUENCE PKGLAWLFQW GSLRHATTQA FLAGVYAEWE GCTPSKVSVY KDFLKSQIDY DATA SEQUENCE ALGSTGRSFV VGYGVNPPQH PHHRTAHGSW TDQMTSPTYH RHTIYGALVG DATA SEQUENCE GPDNADGYTD EINNYVNNEI ACDYNAGFTG ALAKMYKHSG GDPIPNFKAI DATA SEQUENCE EKITNDEVII KAGLNSTGPN YTEIKAVVYN QTGWPARVTD KISFKYFMDL DATA SEQUENCE SEIVAAGIDP LSLVTSSNYS EGKNTKVSGV LPWDVSNNVY YVNVDLTGEN DATA SEQUENCE IYPGGQSACR REVQFRIAAP QGTTYWNPKN DFSYDGLPTT STVNTVTNIP DATA SEQUENCE VYDNGVKVFG NEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.998 3.960 0.064 0.000 0.244 2 G C 0.000 174.571 174.900 -0.549 0.000 0.946 2 G CA 0.000 44.932 45.100 -0.281 0.000 0.502 3 T N 0.469 114.618 114.554 -0.676 0.000 2.855 3 T HA 0.687 5.075 4.350 0.064 0.000 0.281 3 T C -1.327 172.820 174.700 -0.922 0.000 1.007 3 T CA -0.054 61.676 62.100 -0.615 0.000 1.009 3 T CB 1.002 69.703 68.868 -0.278 0.000 0.983 3 T HN 0.358 nan 8.240 nan 0.000 0.455 4 Y N 1.413 121.584 120.300 -0.216 0.000 2.462 4 Y HA 0.421 5.010 4.550 0.066 0.000 0.346 4 Y C 0.488 176.069 175.900 -0.532 0.000 0.976 4 Y CA -1.298 56.617 58.100 -0.309 0.000 1.044 4 Y CB 1.272 39.559 38.460 -0.288 0.000 1.230 4 Y HN 0.442 nan 8.280 nan 0.000 0.455 5 N N 2.327 120.988 118.700 -0.065 0.000 2.448 5 N HA 0.012 4.791 4.740 0.064 0.000 0.250 5 N C -0.082 175.430 175.510 0.004 0.000 1.136 5 N CA 0.223 53.254 53.050 -0.032 0.000 0.953 5 N CB 0.149 38.674 38.487 0.063 0.000 1.251 5 N HN 0.620 nan 8.380 nan 0.000 0.502 6 Y N 1.760 122.182 120.300 0.204 0.000 2.293 6 Y HA 0.064 4.651 4.550 0.061 0.000 0.291 6 Y C 2.268 178.208 175.900 0.066 0.000 1.137 6 Y CA 1.153 59.327 58.100 0.124 0.000 1.202 6 Y CB -0.386 38.155 38.460 0.136 0.000 0.990 6 Y HN 0.578 nan 8.280 nan 0.000 0.537 7 G N -0.364 108.604 108.800 0.281 0.000 2.402 7 G HA2 -0.248 3.750 3.960 0.064 0.000 0.216 7 G HA3 -0.248 3.750 3.960 0.064 0.000 0.216 7 G C 1.580 176.431 174.900 -0.081 0.000 1.162 7 G CA 0.847 45.931 45.100 -0.027 0.000 0.777 7 G HN 0.447 nan 8.290 nan 0.000 0.539 8 E N 0.522 120.731 120.200 0.015 0.000 2.110 8 E HA -0.040 4.348 4.350 0.064 0.000 0.193 8 E C 2.741 179.317 176.600 -0.040 0.000 0.988 8 E CA 0.928 57.325 56.400 -0.006 0.000 0.804 8 E CB -0.208 29.556 29.700 0.107 0.000 0.745 8 E HN 0.322 nan 8.360 nan 0.000 0.458 9 A N 1.183 123.942 122.820 -0.103 0.000 1.902 9 A HA -0.173 4.186 4.320 0.064 0.000 0.217 9 A C 2.137 179.546 177.584 -0.291 0.000 1.181 9 A CA 1.327 53.111 52.037 -0.422 0.000 0.623 9 A CB -0.676 17.985 19.000 -0.565 0.000 0.818 9 A HN 0.384 nan 8.150 nan 0.000 0.443 10 L N 0.299 121.384 121.223 -0.229 0.000 1.994 10 L HA -0.238 4.140 4.340 0.064 0.000 0.208 10 L C 2.732 179.528 176.870 -0.124 0.000 1.071 10 L CA 2.832 57.543 54.840 -0.216 0.000 0.745 10 L CB -0.825 41.078 42.059 -0.259 0.000 0.892 10 L HN 0.678 nan 8.230 nan 0.000 0.431 11 Q N -0.574 119.147 119.800 -0.132 0.000 2.135 11 Q HA -0.272 4.106 4.340 0.064 0.000 0.204 11 Q C 2.062 178.025 176.000 -0.062 0.000 0.981 11 Q CA 2.045 57.790 55.803 -0.098 0.000 0.856 11 Q CB -0.237 28.415 28.738 -0.142 0.000 0.902 11 Q HN 0.554 nan 8.270 nan 0.000 0.425 12 K N 0.209 120.571 120.400 -0.064 0.000 2.103 12 K HA -0.041 4.317 4.320 0.064 0.000 0.204 12 K C 2.364 179.046 176.600 0.137 0.000 1.052 12 K CA 1.089 57.411 56.287 0.059 0.000 0.945 12 K CB -0.096 32.453 32.500 0.082 0.000 0.722 12 K HN 0.132 nan 8.250 nan 0.000 0.443 13 S N 1.129 116.863 115.700 0.058 0.000 2.382 13 S HA -0.098 4.411 4.470 0.064 0.000 0.228 13 S C 1.896 176.621 174.600 0.209 0.000 1.027 13 S CA 0.973 59.241 58.200 0.114 0.000 0.991 13 S CB -0.173 63.006 63.200 -0.034 0.000 0.823 13 S HN 0.183 nan 8.310 nan 0.000 0.469 14 I N 0.919 121.596 120.570 0.178 0.000 2.252 14 I HA -0.132 4.076 4.170 0.064 0.000 0.245 14 I C 2.596 178.820 176.117 0.178 0.000 1.102 14 I CA 1.322 62.773 61.300 0.251 0.000 1.385 14 I CB -0.311 37.803 38.000 0.190 0.000 1.064 14 I HN 0.394 nan 8.210 nan 0.000 0.414 15 M N 0.331 119.974 119.600 0.072 0.000 2.213 15 M HA -0.250 4.268 4.480 0.064 0.000 0.263 15 M C 2.289 178.492 176.300 -0.162 0.000 1.062 15 M CA 1.733 56.983 55.300 -0.084 0.000 1.105 15 M CB -0.172 32.424 32.600 -0.006 0.000 1.385 15 M HN 0.257 nan 8.290 nan 0.000 0.417 16 F N 0.803 120.722 119.950 -0.052 0.000 2.115 16 F HA -0.298 4.428 4.527 0.332 0.000 0.300 16 F C 1.370 177.015 175.800 -0.260 0.000 1.092 16 F CA 1.817 59.803 58.000 -0.022 0.000 1.245 16 F CB -1.056 37.821 39.000 -0.204 0.000 0.995 16 F HN 0.191 nan 8.300 nan 0.000 0.481 17 Y N 0.871 120.862 120.300 -0.514 0.000 2.274 17 Y HA -0.151 4.424 4.550 0.041 0.000 0.290 17 Y C 2.441 177.983 175.900 -0.598 0.000 1.145 17 Y CA 1.664 59.236 58.100 -0.880 0.000 1.203 17 Y CB -0.961 36.978 38.460 -0.868 0.000 0.984 17 Y HN 0.238 nan 8.280 nan 0.000 0.533 18 E N -0.609 119.358 120.200 -0.388 0.000 2.153 18 E HA -0.175 4.213 4.350 0.064 0.000 0.194 18 E C 1.533 177.809 176.600 -0.539 0.000 0.988 18 E CA 1.157 57.259 56.400 -0.498 0.000 0.811 18 E CB -0.387 28.952 29.700 -0.602 0.000 0.746 18 E HN 0.522 nan 8.360 nan 0.000 0.466 19 F N 0.541 120.309 119.950 -0.304 0.000 2.661 19 F HA -0.040 4.491 4.527 0.006 0.000 0.298 19 F C 2.262 177.946 175.800 -0.194 0.000 1.137 19 F CA 0.129 57.932 58.000 -0.329 0.000 1.454 19 F CB 0.294 39.178 39.000 -0.193 0.000 1.103 19 F HN -0.097 nan 8.300 nan 0.000 0.577 20 Q N 0.457 120.177 119.800 -0.134 0.000 2.360 20 Q HA 0.106 4.484 4.340 0.064 0.000 0.202 20 Q C 0.358 176.402 176.000 0.073 0.000 0.915 20 Q CA 0.153 55.951 55.803 -0.007 0.000 0.943 20 Q CB 0.009 28.565 28.738 -0.304 0.000 1.064 20 Q HN 0.370 nan 8.270 nan 0.000 0.511 21 R N 0.744 121.215 120.500 -0.047 0.000 2.570 21 R HA 0.146 4.525 4.340 0.064 0.000 0.277 21 R C 0.256 176.429 176.300 -0.212 0.000 1.039 21 R CA 0.248 56.252 56.100 -0.160 0.000 1.065 21 R CB 0.493 30.391 30.300 -0.671 0.000 0.964 21 R HN -0.092 nan 8.270 nan 0.000 0.428 22 S N 0.920 116.456 115.700 -0.274 0.000 2.621 22 S HA 0.772 5.280 4.470 0.064 0.000 0.302 22 S C 0.063 174.672 174.600 0.014 0.000 1.093 22 S CA 0.388 58.333 58.200 -0.426 0.000 1.017 22 S CB 1.555 64.224 63.200 -0.885 0.000 1.077 22 S HN 0.904 nan 8.310 nan 0.000 0.517 23 G N 2.379 111.192 108.800 0.020 0.000 2.548 23 G HA2 -0.114 3.885 3.960 0.064 0.000 0.208 23 G HA3 -0.114 3.885 3.960 0.064 0.000 0.208 23 G C -1.038 173.929 174.900 0.112 0.000 1.308 23 G CA -0.177 44.957 45.100 0.057 0.000 0.924 23 G HN 0.805 nan 8.290 nan 0.000 0.540 24 D N 1.263 121.721 120.400 0.097 0.000 2.383 24 D HA 0.406 5.084 4.640 0.064 0.000 0.245 24 D C 1.188 177.614 176.300 0.209 0.000 1.263 24 D CA -0.126 53.929 54.000 0.092 0.000 0.936 24 D CB -0.373 40.441 40.800 0.023 0.000 1.053 24 D HN 0.549 nan 8.370 nan 0.000 0.507 25 L N 5.171 126.478 121.223 0.140 0.000 2.456 25 L HA 0.253 4.631 4.340 0.064 0.000 0.272 25 L C -1.385 175.528 176.870 0.071 0.000 1.189 25 L CA -1.526 53.364 54.840 0.083 0.000 0.846 25 L CB 0.203 42.226 42.059 -0.060 0.000 1.111 25 L HN 0.296 nan 8.230 nan 0.000 0.475 26 P HA 0.019 nan 4.420 nan 0.000 0.269 26 P C 0.073 177.379 177.300 0.011 0.000 1.215 26 P CA -0.309 62.825 63.100 0.056 0.000 0.780 26 P CB 1.024 32.765 31.700 0.069 0.000 0.898 27 A N 2.267 125.097 122.820 0.016 0.000 2.121 27 A HA -0.156 4.202 4.320 0.064 0.000 0.218 27 A C 1.491 179.077 177.584 0.004 0.000 1.154 27 A CA 1.530 53.572 52.037 0.009 0.000 0.679 27 A CB -1.013 17.993 19.000 0.011 0.000 0.795 27 A HN 0.648 nan 8.150 nan 0.000 0.458 28 D N 0.760 121.163 120.400 0.005 0.000 2.349 28 D HA -0.080 4.598 4.640 0.064 0.000 0.224 28 D C 0.644 176.942 176.300 -0.003 0.000 1.029 28 D CA 0.220 54.225 54.000 0.008 0.000 0.879 28 D CB -0.690 40.120 40.800 0.016 0.000 0.906 28 D HN 0.587 nan 8.370 nan 0.000 0.528 29 K N 1.263 121.643 120.400 -0.034 0.000 2.550 29 K HA -0.083 4.276 4.320 0.064 0.000 0.280 29 K C 0.311 176.878 176.600 -0.054 0.000 0.987 29 K CA -0.067 56.174 56.287 -0.077 0.000 1.048 29 K CB 0.292 32.724 32.500 -0.112 0.000 0.879 29 K HN 0.156 nan 8.250 nan 0.000 0.491 30 R N 1.061 121.515 120.500 -0.078 0.000 2.831 30 R HA 0.140 4.518 4.340 0.064 0.000 0.337 30 R C -1.207 175.071 176.300 -0.036 0.000 1.200 30 R CA -0.486 55.579 56.100 -0.058 0.000 1.088 30 R CB -0.398 29.857 30.300 -0.075 0.000 1.397 30 R HN 0.831 nan 8.270 nan 0.000 0.581 31 D N -0.420 119.966 120.400 -0.025 0.000 2.570 31 D HA 0.104 4.782 4.640 0.064 0.000 0.244 31 D C -0.233 176.103 176.300 0.059 0.000 1.178 31 D CA -1.068 52.965 54.000 0.054 0.000 0.881 31 D CB 0.917 41.689 40.800 -0.047 0.000 1.453 31 D HN 0.015 nan 8.370 nan 0.000 0.447 32 N N 0.517 119.347 118.700 0.217 0.000 2.291 32 N HA 0.093 4.871 4.740 0.064 0.000 0.244 32 N C -0.340 175.390 175.510 0.367 0.000 1.216 32 N CA -0.714 52.490 53.050 0.257 0.000 0.879 32 N CB -0.207 38.459 38.487 0.299 0.000 1.167 32 N HN 0.803 nan 8.380 nan 0.000 0.515 33 W N -0.894 120.424 121.300 0.031 0.000 2.324 33 W HA 0.505 5.197 4.660 0.054 0.000 0.316 33 W C -0.527 175.863 176.519 -0.215 0.000 0.927 33 W CA -0.421 56.785 57.345 -0.231 0.000 1.438 33 W CB 0.081 29.031 29.460 -0.851 0.000 1.085 33 W HN -0.184 nan 8.180 nan 0.000 0.532 34 R N 1.836 122.150 120.500 -0.309 0.000 2.664 34 R HA 0.512 4.890 4.340 0.064 0.000 0.286 34 R C -0.779 175.458 176.300 -0.106 0.000 0.967 34 R CA -0.190 55.772 56.100 -0.231 0.000 0.933 34 R CB 2.125 32.199 30.300 -0.376 0.000 1.146 34 R HN -0.090 nan 8.270 nan 0.000 0.468 35 D N -0.405 119.971 120.400 -0.041 0.000 2.812 35 D HA 0.162 4.840 4.640 0.064 0.000 0.318 35 D C -1.147 175.156 176.300 0.005 0.000 1.234 35 D CA -0.502 53.490 54.000 -0.014 0.000 0.989 35 D CB 1.504 42.313 40.800 0.015 0.000 1.442 35 D HN 0.220 nan 8.370 nan 0.000 0.537 36 D N 0.439 120.847 120.400 0.013 0.000 2.583 36 D HA 0.251 4.929 4.640 0.064 0.000 0.232 36 D C -0.022 176.292 176.300 0.024 0.000 1.128 36 D CA 0.949 54.962 54.000 0.022 0.000 0.859 36 D CB 0.263 41.071 40.800 0.013 0.000 1.169 36 D HN 0.332 nan 8.370 nan 0.000 0.481 37 S N -0.636 115.089 115.700 0.042 0.000 2.588 37 S HA 0.596 5.105 4.470 0.064 0.000 0.269 37 S C 0.571 175.214 174.600 0.071 0.000 1.157 37 S CA -0.415 57.818 58.200 0.054 0.000 0.824 37 S CB 1.647 64.913 63.200 0.110 0.000 1.126 37 S HN 0.846 nan 8.310 nan 0.000 0.464 38 G N 1.177 110.008 108.800 0.052 0.000 2.341 38 G HA2 -0.235 3.764 3.960 0.064 0.000 0.292 38 G HA3 -0.235 3.764 3.960 0.064 0.000 0.292 38 G C 0.685 175.575 174.900 -0.016 0.000 1.021 38 G CA 0.581 45.705 45.100 0.039 0.000 0.905 38 G HN 0.716 nan 8.290 nan 0.000 0.508 39 M N -1.067 118.514 119.600 -0.031 0.000 2.557 39 M HA 0.062 4.580 4.480 0.064 0.000 0.259 39 M C 2.010 178.272 176.300 -0.062 0.000 1.086 39 M CA 1.247 56.520 55.300 -0.044 0.000 1.096 39 M CB -0.417 32.160 32.600 -0.039 0.000 1.424 39 M HN 0.395 nan 8.290 nan 0.000 0.488 40 K N -0.078 120.280 120.400 -0.071 0.000 2.399 40 K HA 0.088 4.446 4.320 0.064 0.000 0.204 40 K C -0.481 176.061 176.600 -0.096 0.000 1.023 40 K CA -0.254 55.982 56.287 -0.084 0.000 1.127 40 K CB 0.448 32.894 32.500 -0.090 0.000 0.856 40 K HN 0.111 nan 8.250 nan 0.000 0.514 41 D N 1.270 121.618 120.400 -0.085 0.000 2.472 41 D HA 0.032 4.710 4.640 0.064 0.000 0.248 41 D C 1.238 177.460 176.300 -0.131 0.000 1.174 41 D CA 1.333 55.278 54.000 -0.092 0.000 0.883 41 D CB 0.813 41.577 40.800 -0.062 0.000 1.149 41 D HN 0.434 nan 8.370 nan 0.000 0.488 42 G N 1.872 110.566 108.800 -0.176 0.000 2.194 42 G HA2 -0.355 3.643 3.960 0.064 0.000 0.236 42 G HA3 -0.355 3.643 3.960 0.064 0.000 0.236 42 G C 1.353 176.122 174.900 -0.219 0.000 0.987 42 G CA 0.726 45.672 45.100 -0.257 0.000 0.635 42 G HN 0.598 nan 8.290 nan 0.000 0.520 43 S N 1.351 116.953 115.700 -0.163 0.000 2.419 43 S HA -0.140 4.368 4.470 0.064 0.000 0.233 43 S C 1.907 176.427 174.600 -0.133 0.000 1.016 43 S CA 1.847 59.967 58.200 -0.134 0.000 0.974 43 S CB -0.365 62.770 63.200 -0.109 0.000 0.786 43 S HN 0.796 nan 8.310 nan 0.000 0.492 44 D N 2.141 122.449 120.400 -0.152 0.000 2.310 44 D HA -0.096 4.583 4.640 0.064 0.000 0.212 44 D C 1.693 177.912 176.300 -0.134 0.000 0.965 44 D CA 1.326 55.241 54.000 -0.141 0.000 0.879 44 D CB -0.449 40.252 40.800 -0.164 0.000 0.921 44 D HN 0.657 nan 8.370 nan 0.000 0.510 45 V N -4.539 115.276 119.914 -0.165 0.000 3.477 45 V HA 0.564 4.722 4.120 0.064 0.000 0.297 45 V C 1.345 177.367 176.094 -0.121 0.000 1.433 45 V CA 0.112 62.333 62.300 -0.133 0.000 1.052 45 V CB -0.132 31.599 31.823 -0.153 0.000 0.895 45 V HN 0.262 nan 8.190 nan 0.000 0.438 46 G N 0.611 109.333 108.800 -0.131 0.000 2.198 46 G HA2 -0.165 3.834 3.960 0.064 0.000 0.257 46 G HA3 -0.165 3.834 3.960 0.064 0.000 0.257 46 G C -0.153 174.673 174.900 -0.123 0.000 1.042 46 G CA 0.333 45.370 45.100 -0.105 0.000 0.791 46 G HN 1.035 nan 8.290 nan 0.000 0.502 47 V N -0.204 119.595 119.914 -0.191 0.000 2.709 47 V HA 0.507 4.665 4.120 0.064 0.000 0.308 47 V C -0.234 175.733 176.094 -0.211 0.000 1.062 47 V CA -0.957 61.217 62.300 -0.211 0.000 0.901 47 V CB 2.073 33.688 31.823 -0.347 0.000 1.003 47 V HN 0.323 nan 8.190 nan 0.000 0.425 48 D N 3.958 124.262 120.400 -0.161 0.000 2.359 48 D HA 0.207 4.885 4.640 0.064 0.000 0.250 48 D C 0.237 176.441 176.300 -0.161 0.000 1.264 48 D CA 0.264 54.177 54.000 -0.145 0.000 0.911 48 D CB 0.626 41.355 40.800 -0.119 0.000 1.056 48 D HN 0.490 nan 8.370 nan 0.000 0.499 49 L N 3.574 124.704 121.223 -0.154 0.000 3.017 49 L HA 0.137 4.516 4.340 0.064 0.000 0.255 49 L C 0.925 177.809 176.870 0.024 0.000 1.247 49 L CA -0.375 54.411 54.840 -0.091 0.000 1.038 49 L CB 0.075 42.048 42.059 -0.144 0.000 1.380 49 L HN 0.364 nan 8.230 nan 0.000 0.548 50 T N -2.186 112.333 114.554 -0.058 0.000 2.899 50 T HA 0.662 5.050 4.350 0.064 0.000 0.295 50 T C 0.648 175.254 174.700 -0.157 0.000 1.033 50 T CA 0.395 62.438 62.100 -0.095 0.000 1.084 50 T CB 2.084 70.886 68.868 -0.109 0.000 0.979 50 T HN 0.445 nan 8.240 nan 0.000 0.532 51 G N 0.307 108.955 108.800 -0.254 0.000 2.428 51 G HA2 0.441 4.439 3.960 0.064 0.000 0.202 51 G HA3 0.441 4.439 3.960 0.064 0.000 0.202 51 G C 0.298 174.814 174.900 -0.640 0.000 1.247 51 G CA 0.073 44.905 45.100 -0.446 0.000 1.020 51 G HN 2.653 nan 8.290 nan 0.000 0.529 52 G N -2.207 106.107 108.800 -0.811 0.000 2.750 52 G HA2 0.152 4.150 3.960 0.064 0.000 0.228 52 G HA3 0.152 4.150 3.960 0.064 0.000 0.228 52 G C -0.181 174.501 174.900 -0.365 0.000 1.367 52 G CA 0.557 45.118 45.100 -0.899 0.000 0.871 52 G HN 1.762 nan 8.290 nan 0.000 0.560 53 W N -0.819 120.337 121.300 -0.240 0.000 2.666 53 W HA 0.613 5.326 4.660 0.088 0.000 0.334 53 W C -0.421 175.998 176.519 -0.167 0.000 1.051 53 W CA -1.488 55.757 57.345 -0.167 0.000 1.224 53 W CB 0.936 30.410 29.460 0.023 0.000 1.405 53 W HN 0.469 nan 8.180 nan 0.000 0.513 54 Y N 1.350 121.802 120.300 0.253 0.000 2.480 54 Y HA -0.089 4.424 4.550 -0.061 0.000 0.338 54 Y C 1.638 177.661 175.900 0.205 0.000 1.220 54 Y CA 0.290 58.493 58.100 0.171 0.000 1.430 54 Y CB 0.230 38.792 38.460 0.170 0.000 1.311 54 Y HN 0.425 nan 8.280 nan 0.000 0.575 55 D N 1.143 121.770 120.400 0.378 0.000 2.077 55 D HA -0.051 4.627 4.640 0.064 0.000 0.196 55 D C 1.029 177.514 176.300 0.307 0.000 0.986 55 D CA 2.001 56.216 54.000 0.358 0.000 0.829 55 D CB 0.297 41.397 40.800 0.499 0.000 0.983 55 D HN 0.625 nan 8.370 nan 0.000 0.453 56 A N -1.398 121.588 122.820 0.276 0.000 2.841 56 A HA 0.593 4.951 4.320 0.064 0.000 0.188 56 A C 1.443 179.130 177.584 0.172 0.000 1.149 56 A CA 0.170 52.354 52.037 0.246 0.000 1.384 56 A CB -0.248 18.887 19.000 0.226 0.000 1.874 56 A HN 0.158 nan 8.150 nan 0.000 0.643 57 G N 0.727 109.579 108.800 0.087 0.000 3.371 57 G HA2 0.391 4.389 3.960 0.064 0.000 0.248 57 G HA3 0.391 4.389 3.960 0.064 0.000 0.248 57 G C -0.107 174.460 174.900 -0.555 0.000 1.161 57 G CA 0.866 45.825 45.100 -0.236 0.000 0.796 57 G HN 0.713 nan 8.290 nan 0.000 0.539 58 D N -1.778 118.378 120.400 -0.408 0.000 2.650 58 D HA 0.254 4.932 4.640 0.064 0.000 0.255 58 D C -0.012 175.852 176.300 -0.726 0.000 1.135 58 D CA -0.851 52.829 54.000 -0.534 0.000 1.099 58 D CB 0.520 41.267 40.800 -0.088 0.000 1.273 58 D HN 0.034 nan 8.370 nan 0.000 0.628 59 H N -1.309 117.661 119.070 -0.167 0.000 2.662 59 H HA 0.337 4.916 4.556 0.039 0.000 0.268 59 H C -0.268 175.044 175.328 -0.027 0.000 1.152 59 H CA -0.290 55.508 56.048 -0.417 0.000 1.072 59 H CB 0.380 29.721 29.762 -0.702 0.000 1.660 59 H HN 0.030 nan 8.280 nan 0.000 0.584 60 V N 1.696 121.626 119.914 0.027 0.000 2.649 60 V HA 0.094 4.252 4.120 0.064 0.000 0.292 60 V C 0.542 176.561 176.094 -0.125 0.000 1.055 60 V CA -0.333 61.843 62.300 -0.206 0.000 1.023 60 V CB 1.530 32.905 31.823 -0.746 0.000 0.992 60 V HN 0.164 nan 8.190 nan 0.000 0.480 61 K N 4.214 124.521 120.400 -0.156 0.000 2.299 61 K HA 0.438 4.796 4.320 0.064 0.000 0.268 61 K C -1.284 175.299 176.600 -0.028 0.000 1.075 61 K CA -0.058 56.212 56.287 -0.029 0.000 0.936 61 K CB 0.527 32.990 32.500 -0.061 0.000 1.228 61 K HN 0.428 nan 8.250 nan 0.000 0.454 62 F N 2.250 122.301 119.950 0.168 0.000 2.313 62 F HA 0.234 4.788 4.527 0.045 0.000 0.369 62 F C 1.232 177.158 175.800 0.209 0.000 1.109 62 F CA -0.722 57.366 58.000 0.147 0.000 1.132 62 F CB 0.647 39.620 39.000 -0.045 0.000 1.291 62 F HN 0.536 nan 8.300 nan 0.000 0.496 63 N N 1.906 120.926 118.700 0.533 0.000 2.364 63 N HA -0.177 4.601 4.740 0.064 0.000 0.183 63 N C 1.870 177.609 175.510 0.381 0.000 1.022 63 N CA 0.429 53.811 53.050 0.552 0.000 0.883 63 N CB 0.177 39.015 38.487 0.584 0.000 0.965 63 N HN 0.445 nan 8.380 nan 0.000 0.438 64 L N 2.698 124.113 121.223 0.320 0.000 1.988 64 L HA -0.020 4.358 4.340 0.064 0.000 0.207 64 L C -0.983 176.018 176.870 0.218 0.000 1.071 64 L CA 1.963 56.937 54.840 0.223 0.000 0.744 64 L CB -1.310 40.887 42.059 0.230 0.000 0.893 64 L HN 0.043 nan 8.230 nan 0.000 0.433 65 P HA -0.185 nan 4.420 nan 0.000 0.221 65 P C 2.038 179.549 177.300 0.352 0.000 1.150 65 P CA 1.522 64.652 63.100 0.050 0.000 0.800 65 P CB -0.191 31.136 31.700 -0.621 0.000 0.787 66 M N 0.906 120.729 119.600 0.371 0.000 2.117 66 M HA -0.126 4.392 4.480 0.064 0.000 0.262 66 M C 2.134 178.860 176.300 0.710 0.000 1.065 66 M CA 2.481 58.146 55.300 0.609 0.000 1.114 66 M CB -0.314 32.680 32.600 0.656 0.000 1.361 66 M HN 0.012 nan 8.290 nan 0.000 0.408 67 S N -0.779 115.225 115.700 0.507 0.000 2.414 67 S HA -0.177 4.332 4.470 0.064 0.000 0.227 67 S C 1.804 176.608 174.600 0.339 0.000 1.022 67 S CA 0.761 59.102 58.200 0.234 0.000 0.958 67 S CB -1.069 61.936 63.200 -0.326 0.000 0.797 67 S HN 0.689 nan 8.310 nan 0.000 0.493 68 Y N 3.174 123.655 120.300 0.303 0.000 2.128 68 Y HA -0.149 4.433 4.550 0.053 0.000 0.284 68 Y C 2.370 178.499 175.900 0.381 0.000 1.154 68 Y CA 2.032 60.343 58.100 0.352 0.000 1.149 68 Y CB -1.151 37.526 38.460 0.361 0.000 0.976 68 Y HN 0.245 nan 8.280 nan 0.000 0.505 69 T N 0.109 114.889 114.554 0.377 0.000 2.652 69 T HA -0.239 4.149 4.350 0.064 0.000 0.267 69 T C 2.099 176.905 174.700 0.177 0.000 1.039 69 T CA 2.434 64.680 62.100 0.244 0.000 1.153 69 T CB -0.763 68.357 68.868 0.420 0.000 0.863 69 T HN 0.623 nan 8.240 nan 0.000 0.428 70 S N 1.952 117.872 115.700 0.365 0.000 2.402 70 S HA 0.058 4.566 4.470 0.064 0.000 0.229 70 S C 2.399 177.067 174.600 0.112 0.000 1.021 70 S CA 0.853 59.224 58.200 0.285 0.000 0.974 70 S CB -0.593 62.802 63.200 0.324 0.000 0.800 70 S HN 0.517 nan 8.310 nan 0.000 0.484 71 A N 2.271 125.145 122.820 0.090 0.000 1.930 71 A HA 0.085 4.443 4.320 0.064 0.000 0.217 71 A C 2.321 179.942 177.584 0.062 0.000 1.175 71 A CA 1.560 53.568 52.037 -0.048 0.000 0.627 71 A CB -0.601 18.463 19.000 0.108 0.000 0.815 71 A HN 0.468 nan 8.150 nan 0.000 0.443 72 M N -0.484 119.193 119.600 0.128 0.000 2.175 72 M HA -0.001 4.517 4.480 0.064 0.000 0.264 72 M C 2.124 178.508 176.300 0.139 0.000 1.063 72 M CA 1.139 56.579 55.300 0.233 0.000 1.119 72 M CB -1.245 31.318 32.600 -0.061 0.000 1.377 72 M HN 0.393 nan 8.290 nan 0.000 0.415 73 L N -0.279 120.963 121.223 0.033 0.000 2.056 73 L HA -0.142 4.236 4.340 0.064 0.000 0.207 73 L C 2.746 179.622 176.870 0.010 0.000 1.078 73 L CA 1.147 55.979 54.840 -0.014 0.000 0.749 73 L CB -0.942 41.094 42.059 -0.037 0.000 0.901 73 L HN 0.247 nan 8.230 nan 0.000 0.433 74 A N -0.650 122.177 122.820 0.013 0.000 1.933 74 A HA -0.257 4.101 4.320 0.064 0.000 0.218 74 A C 2.045 179.707 177.584 0.130 0.000 1.175 74 A CA 1.349 53.375 52.037 -0.018 0.000 0.628 74 A CB -0.930 17.964 19.000 -0.176 0.000 0.814 74 A HN 0.636 nan 8.150 nan 0.000 0.444 75 W N 1.078 122.365 121.300 -0.023 0.000 2.358 75 W HA -0.147 4.549 4.660 0.059 0.000 0.303 75 W C 2.623 179.451 176.519 0.516 0.000 1.208 75 W CA 1.314 58.867 57.345 0.346 0.000 1.274 75 W CB -0.938 28.870 29.460 0.581 0.000 1.138 75 W HN 0.341 nan 8.180 nan 0.000 0.515 76 S N 0.147 116.079 115.700 0.388 0.000 2.370 76 S HA -0.230 4.278 4.470 0.064 0.000 0.226 76 S C 1.999 176.799 174.600 0.333 0.000 1.033 76 S CA 1.681 60.026 58.200 0.241 0.000 1.011 76 S CB -0.773 62.415 63.200 -0.021 0.000 0.852 76 S HN 0.194 nan 8.310 nan 0.000 0.457 77 L N 0.701 122.022 121.223 0.164 0.000 2.141 77 L HA 0.036 4.414 4.340 0.064 0.000 0.209 77 L C 2.048 179.058 176.870 0.235 0.000 1.094 77 L CA 1.986 56.857 54.840 0.053 0.000 0.763 77 L CB -1.143 40.805 42.059 -0.185 0.000 0.908 77 L HN 0.590 nan 8.230 nan 0.000 0.437 78 Y N -0.075 120.365 120.300 0.234 0.000 2.242 78 Y HA -0.140 4.447 4.550 0.062 0.000 0.291 78 Y C 2.243 178.331 175.900 0.313 0.000 1.137 78 Y CA 1.810 60.089 58.100 0.299 0.000 1.181 78 Y CB 0.060 38.805 38.460 0.476 0.000 0.989 78 Y HN 0.271 nan 8.280 nan 0.000 0.527 79 E N -0.391 119.997 120.200 0.313 0.000 2.122 79 E HA -0.057 4.331 4.350 0.064 0.000 0.190 79 E C 0.116 176.784 176.600 0.114 0.000 0.977 79 E CA 0.991 57.481 56.400 0.151 0.000 0.820 79 E CB 0.077 29.926 29.700 0.248 0.000 0.770 79 E HN 0.564 nan 8.360 nan 0.000 0.462 80 D N 0.507 121.027 120.400 0.200 0.000 2.938 80 D HA 0.058 4.736 4.640 0.064 0.000 0.369 80 D C 0.918 177.370 176.300 0.253 0.000 1.301 80 D CA -0.072 54.034 54.000 0.177 0.000 0.805 80 D CB 0.790 41.671 40.800 0.134 0.000 1.161 80 D HN 0.018 nan 8.370 nan 0.000 0.474 81 K N 1.307 121.834 120.400 0.211 0.000 2.152 81 K HA -0.173 4.185 4.320 0.064 0.000 0.206 81 K C 1.506 178.217 176.600 0.185 0.000 1.048 81 K CA 1.570 57.992 56.287 0.224 0.000 0.933 81 K CB 0.317 32.886 32.500 0.114 0.000 0.721 81 K HN 0.098 nan 8.250 nan 0.000 0.447 82 D N 0.520 120.994 120.400 0.122 0.000 2.144 82 D HA -0.195 4.484 4.640 0.064 0.000 0.199 82 D C 1.698 178.063 176.300 0.109 0.000 0.984 82 D CA 1.449 55.508 54.000 0.098 0.000 0.834 82 D CB -0.376 40.467 40.800 0.072 0.000 0.955 82 D HN 0.282 nan 8.370 nan 0.000 0.465 83 A N 0.017 122.884 122.820 0.078 0.000 1.898 83 A HA -0.137 4.221 4.320 0.064 0.000 0.216 83 A C 2.148 179.664 177.584 -0.112 0.000 1.181 83 A CA 1.081 53.147 52.037 0.047 0.000 0.620 83 A CB -1.108 17.832 19.000 -0.101 0.000 0.819 83 A HN 0.258 nan 8.150 nan 0.000 0.442 84 Y N 0.603 120.928 120.300 0.041 0.000 2.200 84 Y HA -0.165 4.422 4.550 0.062 0.000 0.290 84 Y C 2.260 178.163 175.900 0.006 0.000 1.137 84 Y CA 1.449 59.545 58.100 -0.006 0.000 1.163 84 Y CB -0.295 38.163 38.460 -0.003 0.000 0.988 84 Y HN 0.296 nan 8.280 nan 0.000 0.518 85 D N -0.002 120.494 120.400 0.161 0.000 2.097 85 D HA -0.164 4.514 4.640 0.064 0.000 0.197 85 D C 2.055 178.412 176.300 0.094 0.000 0.984 85 D CA 1.223 55.287 54.000 0.106 0.000 0.826 85 D CB -0.278 40.576 40.800 0.089 0.000 0.973 85 D HN 0.237 nan 8.370 nan 0.000 0.460 86 K N 0.711 121.185 120.400 0.123 0.000 2.057 86 K HA -0.105 4.253 4.320 0.064 0.000 0.207 86 K C 1.861 178.554 176.600 0.155 0.000 1.049 86 K CA 1.469 57.858 56.287 0.169 0.000 0.931 86 K CB 0.044 32.702 32.500 0.263 0.000 0.714 86 K HN 0.129 nan 8.250 nan 0.000 0.440 87 S N -0.939 114.766 115.700 0.008 0.000 2.603 87 S HA 0.094 4.602 4.470 0.064 0.000 0.220 87 S C 1.215 175.783 174.600 -0.054 0.000 0.967 87 S CA 0.492 58.563 58.200 -0.215 0.000 0.920 87 S CB 0.135 62.878 63.200 -0.762 0.000 0.773 87 S HN 0.521 nan 8.310 nan 0.000 0.529 88 G N 1.281 110.101 108.800 0.033 0.000 2.179 88 G HA2 -0.246 3.753 3.960 0.064 0.000 0.257 88 G HA3 -0.246 3.753 3.960 0.064 0.000 0.257 88 G C 0.618 175.610 174.900 0.154 0.000 1.010 88 G CA 0.463 45.613 45.100 0.084 0.000 0.736 88 G HN 0.531 nan 8.290 nan 0.000 0.513 89 Q N -0.475 119.422 119.800 0.163 0.000 2.282 89 Q HA 0.132 4.511 4.340 0.064 0.000 0.206 89 Q C 2.286 178.442 176.000 0.261 0.000 0.878 89 Q CA 0.966 56.952 55.803 0.304 0.000 0.944 89 Q CB -0.196 28.693 28.738 0.252 0.000 1.100 89 Q HN 0.517 nan 8.270 nan 0.000 0.509 90 T N 1.580 116.231 114.554 0.163 0.000 2.665 90 T HA -0.191 4.197 4.350 0.064 0.000 0.268 90 T C 1.709 176.363 174.700 -0.077 0.000 1.035 90 T CA 1.635 63.761 62.100 0.043 0.000 1.151 90 T CB 0.033 68.914 68.868 0.022 0.000 0.862 90 T HN 0.302 nan 8.240 nan 0.000 0.438 91 K N 0.036 120.344 120.400 -0.154 0.000 2.063 91 K HA -0.112 4.246 4.320 0.064 0.000 0.208 91 K C 2.148 178.589 176.600 -0.266 0.000 1.048 91 K CA 1.634 57.757 56.287 -0.273 0.000 0.928 91 K CB -0.347 31.891 32.500 -0.437 0.000 0.713 91 K HN 0.492 nan 8.250 nan 0.000 0.442 92 Y N 0.489 120.800 120.300 0.019 0.000 2.200 92 Y HA -0.143 4.444 4.550 0.061 0.000 0.290 92 Y C 2.264 178.183 175.900 0.032 0.000 1.137 92 Y CA 0.866 58.982 58.100 0.027 0.000 1.163 92 Y CB -0.151 38.331 38.460 0.035 0.000 0.988 92 Y HN 0.043 nan 8.280 nan 0.000 0.518 93 I N -0.325 120.319 120.570 0.122 0.000 2.353 93 I HA -0.290 3.918 4.170 0.064 0.000 0.248 93 I C 1.990 178.113 176.117 0.011 0.000 1.119 93 I CA 1.266 62.576 61.300 0.017 0.000 1.417 93 I CB -0.016 37.850 38.000 -0.223 0.000 1.078 93 I HN 0.267 nan 8.210 nan 0.000 0.421 94 M N 0.027 119.605 119.600 -0.037 0.000 2.175 94 M HA -0.202 4.316 4.480 0.064 0.000 0.264 94 M C 1.600 178.041 176.300 0.236 0.000 1.063 94 M CA 1.547 56.858 55.300 0.017 0.000 1.119 94 M CB -0.514 31.953 32.600 -0.222 0.000 1.377 94 M HN 0.162 nan 8.290 nan 0.000 0.415 95 D N 0.326 120.816 120.400 0.149 0.000 2.117 95 D HA -0.086 4.593 4.640 0.064 0.000 0.197 95 D C 2.035 178.479 176.300 0.241 0.000 0.987 95 D CA 1.538 55.645 54.000 0.177 0.000 0.829 95 D CB -0.536 40.334 40.800 0.116 0.000 0.961 95 D HN 0.416 nan 8.370 nan 0.000 0.460 96 G N 0.761 109.714 108.800 0.254 0.000 2.421 96 G HA2 -0.205 3.794 3.960 0.064 0.000 0.216 96 G HA3 -0.205 3.794 3.960 0.064 0.000 0.216 96 G C 1.802 176.903 174.900 0.334 0.000 1.171 96 G CA 0.345 45.679 45.100 0.390 0.000 0.775 96 G HN 0.265 nan 8.290 nan 0.000 0.543 97 I N 0.423 121.147 120.570 0.257 0.000 2.208 97 I HA -0.168 4.041 4.170 0.064 0.000 0.245 97 I C 2.698 178.882 176.117 0.110 0.000 1.097 97 I CA 1.502 62.924 61.300 0.203 0.000 1.363 97 I CB -0.144 38.020 38.000 0.272 0.000 1.051 97 I HN 0.149 nan 8.210 nan 0.000 0.413 98 K N 0.416 120.904 120.400 0.146 0.000 2.097 98 K HA -0.231 4.127 4.320 0.064 0.000 0.205 98 K C 2.231 178.746 176.600 -0.141 0.000 1.050 98 K CA 1.206 57.456 56.287 -0.063 0.000 0.938 98 K CB -0.240 32.163 32.500 -0.162 0.000 0.718 98 K HN 0.422 nan 8.250 nan 0.000 0.442 99 W N 1.179 122.327 121.300 -0.252 0.000 2.335 99 W HA -0.233 4.468 4.660 0.068 0.000 0.311 99 W C 1.813 177.945 176.519 -0.645 0.000 1.213 99 W CA 2.064 59.171 57.345 -0.395 0.000 1.274 99 W CB -0.278 28.966 29.460 -0.361 0.000 1.148 99 W HN 0.226 nan 8.180 nan 0.000 0.498 100 A N 0.732 123.116 122.820 -0.727 0.000 1.873 100 A HA -0.223 4.135 4.320 0.064 0.000 0.215 100 A C 1.812 178.851 177.584 -0.908 0.000 1.186 100 A CA 1.643 53.053 52.037 -1.044 0.000 0.616 100 A CB -1.220 17.171 19.000 -1.014 0.000 0.823 100 A HN 0.345 nan 8.150 nan 0.000 0.442 101 N N 0.336 118.791 118.700 -0.408 0.000 2.244 101 N HA -0.133 4.646 4.740 0.064 0.000 0.183 101 N C 0.863 176.256 175.510 -0.195 0.000 1.016 101 N CA 1.435 54.392 53.050 -0.154 0.000 0.866 101 N CB -0.336 38.146 38.487 -0.008 0.000 0.980 101 N HN 0.408 nan 8.380 nan 0.000 0.430 102 D N 0.103 120.342 120.400 -0.269 0.000 2.144 102 D HA -0.148 4.530 4.640 0.064 0.000 0.199 102 D C 1.764 177.869 176.300 -0.325 0.000 0.984 102 D CA 0.664 54.501 54.000 -0.272 0.000 0.834 102 D CB -0.310 40.254 40.800 -0.393 0.000 0.955 102 D HN 0.366 nan 8.370 nan 0.000 0.465 103 Y N 0.516 120.459 120.300 -0.596 0.000 2.200 103 Y HA -0.184 4.424 4.550 0.096 0.000 0.290 103 Y C 1.831 177.542 175.900 -0.315 0.000 1.137 103 Y CA 1.271 59.048 58.100 -0.538 0.000 1.163 103 Y CB -0.478 37.563 38.460 -0.698 0.000 0.988 103 Y HN -0.191 nan 8.280 nan 0.000 0.518 104 F N 0.290 120.075 119.950 -0.275 0.000 2.171 104 F HA -0.183 4.382 4.527 0.063 0.000 0.300 104 F C 2.300 177.963 175.800 -0.229 0.000 1.090 104 F CA 1.062 58.924 58.000 -0.230 0.000 1.293 104 F CB -1.167 37.803 39.000 -0.051 0.000 1.013 104 F HN 0.093 nan 8.300 nan 0.000 0.486 105 I N -0.005 120.469 120.570 -0.160 0.000 2.179 105 I HA -0.317 3.891 4.170 0.064 0.000 0.242 105 I C 2.339 178.246 176.117 -0.351 0.000 1.088 105 I CA 1.430 62.473 61.300 -0.428 0.000 1.357 105 I CB -0.468 37.270 38.000 -0.436 0.000 1.051 105 I HN 0.066 nan 8.210 nan 0.000 0.409 106 K N -0.037 120.198 120.400 -0.275 0.000 2.152 106 K HA -0.172 4.187 4.320 0.064 0.000 0.206 106 K C 2.057 178.558 176.600 -0.165 0.000 1.048 106 K CA 1.390 57.546 56.287 -0.218 0.000 0.933 106 K CB -0.281 32.081 32.500 -0.231 0.000 0.721 106 K HN 0.406 nan 8.250 nan 0.000 0.447 107 C N 0.876 120.055 119.300 -0.201 0.000 2.472 107 C HA -0.013 4.485 4.460 0.064 0.000 0.278 107 C C 1.192 176.294 174.990 0.188 0.000 1.447 107 C CA 0.063 59.036 59.018 -0.074 0.000 1.773 107 C CB -1.286 26.292 27.740 -0.270 0.000 1.793 107 C HN 0.415 nan 8.230 nan 0.000 0.544 108 N N 0.880 119.687 118.700 0.179 0.000 2.914 108 N HA 0.103 4.881 4.740 0.064 0.000 0.304 108 N C -1.741 173.887 175.510 0.197 0.000 1.727 108 N CA -0.995 52.210 53.050 0.259 0.000 0.986 108 N CB 0.887 39.557 38.487 0.305 0.000 1.297 108 N HN 0.260 nan 8.380 nan 0.000 0.490 109 P HA -0.037 nan 4.420 nan 0.000 0.220 109 P C 0.345 177.719 177.300 0.124 0.000 1.148 109 P CA 1.110 64.284 63.100 0.123 0.000 0.803 109 P CB 0.425 32.194 31.700 0.115 0.000 0.782 110 T N -0.309 114.317 114.554 0.121 0.000 2.923 110 T HA 0.421 4.810 4.350 0.064 0.000 0.311 110 T C -3.087 171.655 174.700 0.069 0.000 1.183 110 T CA -2.313 59.834 62.100 0.080 0.000 1.020 110 T CB 1.731 70.634 68.868 0.058 0.000 1.165 110 T HN -0.230 nan 8.240 nan 0.000 0.482 111 P HA 0.272 nan 4.420 nan 0.000 0.264 111 P C 0.810 178.122 177.300 0.019 0.000 1.193 111 P CA 0.947 64.059 63.100 0.020 0.000 0.763 111 P CB 0.479 32.176 31.700 -0.006 0.000 0.810 112 G N 1.566 110.377 108.800 0.019 0.000 2.194 112 G HA2 -0.161 3.837 3.960 0.064 0.000 0.236 112 G HA3 -0.161 3.837 3.960 0.064 0.000 0.236 112 G C -0.102 174.804 174.900 0.011 0.000 0.987 112 G CA 0.077 45.181 45.100 0.007 0.000 0.635 112 G HN 0.786 nan 8.290 nan 0.000 0.520 113 V N -2.545 117.386 119.914 0.029 0.000 2.604 113 V HA 0.880 5.038 4.120 0.064 0.000 0.305 113 V C -0.843 175.289 176.094 0.062 0.000 1.043 113 V CA -1.591 60.702 62.300 -0.012 0.000 0.888 113 V CB 2.003 33.787 31.823 -0.065 0.000 0.995 113 V HN 1.022 nan 8.190 nan 0.000 0.429 114 Y N 4.785 124.986 120.300 -0.165 0.000 2.332 114 Y HA 0.645 5.232 4.550 0.061 0.000 0.325 114 Y C -1.486 174.343 175.900 -0.117 0.000 1.054 114 Y CA -1.585 56.465 58.100 -0.083 0.000 1.119 114 Y CB 1.669 40.128 38.460 -0.002 0.000 1.168 114 Y HN 0.756 nan 8.280 nan 0.000 0.439 115 Y N 6.898 126.921 120.300 -0.461 0.000 2.436 115 Y HA 0.132 4.719 4.550 0.062 0.000 0.343 115 Y C 0.449 175.929 175.900 -0.701 0.000 1.008 115 Y CA 0.083 57.931 58.100 -0.420 0.000 1.241 115 Y CB 0.372 38.653 38.460 -0.298 0.000 1.153 115 Y HN 0.705 nan 8.280 nan 0.000 0.521 116 Y N -0.149 120.000 120.300 -0.251 0.000 2.458 116 Y HA 0.416 5.003 4.550 0.062 0.000 0.256 116 Y C 0.119 176.150 175.900 0.219 0.000 1.159 116 Y CA -0.511 57.545 58.100 -0.073 0.000 1.261 116 Y CB 0.386 38.968 38.460 0.204 0.000 1.119 116 Y HN 0.538 nan 8.280 nan 0.000 0.524 117 Q N 0.660 120.383 119.800 -0.129 0.000 2.479 117 Q HA 0.614 4.993 4.340 0.064 0.000 0.276 117 Q C -2.399 173.652 176.000 0.085 0.000 0.989 117 Q CA -0.856 54.958 55.803 0.018 0.000 0.864 117 Q CB 2.811 31.489 28.738 -0.099 0.000 1.444 117 Q HN 0.070 nan 8.270 nan 0.000 0.388 118 V N 2.218 122.169 119.914 0.061 0.000 2.569 118 V HA 0.919 5.077 4.120 0.064 0.000 0.301 118 V C -0.095 175.985 176.094 -0.022 0.000 1.044 118 V CA 0.274 62.586 62.300 0.021 0.000 0.874 118 V CB 1.299 33.133 31.823 0.019 0.000 1.002 118 V HN 1.022 nan 8.190 nan 0.000 0.424 119 G N 3.115 111.921 108.800 0.009 0.000 2.742 119 G HA2 0.024 4.022 3.960 0.064 0.000 0.686 119 G HA3 0.024 4.022 3.960 0.064 0.000 0.686 119 G C -1.363 173.552 174.900 0.024 0.000 1.220 119 G CA -0.460 44.621 45.100 -0.032 0.000 0.783 119 G HN 0.816 nan 8.290 nan 0.000 0.646 120 D N 0.970 121.379 120.400 0.016 0.000 2.256 120 D HA 0.502 5.180 4.640 0.064 0.000 0.240 120 D C 1.558 177.773 176.300 -0.142 0.000 1.062 120 D CA 0.357 54.378 54.000 0.035 0.000 0.832 120 D CB 1.308 42.176 40.800 0.114 0.000 1.135 120 D HN 0.675 nan 8.370 nan 0.000 0.484 121 G N 3.203 111.854 108.800 -0.248 0.000 2.469 121 G HA2 -0.264 3.734 3.960 0.064 0.000 0.219 121 G HA3 -0.264 3.734 3.960 0.064 0.000 0.219 121 G C 1.278 175.971 174.900 -0.345 0.000 1.150 121 G CA 1.102 45.849 45.100 -0.588 0.000 0.763 121 G HN 0.599 nan 8.290 nan 0.000 0.561 122 G N 0.514 109.303 108.800 -0.019 0.000 2.404 122 G HA2 -0.126 3.872 3.960 0.064 0.000 0.215 122 G HA3 -0.126 3.872 3.960 0.064 0.000 0.215 122 G C 1.838 176.782 174.900 0.072 0.000 1.174 122 G CA 1.111 46.255 45.100 0.073 0.000 0.780 122 G HN 0.483 nan 8.290 nan 0.000 0.537 123 K N 0.066 120.493 120.400 0.045 0.000 2.057 123 K HA -0.048 4.311 4.320 0.064 0.000 0.206 123 K C 2.167 178.822 176.600 0.091 0.000 1.050 123 K CA 1.341 57.664 56.287 0.060 0.000 0.935 123 K CB -0.173 32.344 32.500 0.029 0.000 0.715 123 K HN 0.304 nan 8.250 nan 0.000 0.439 124 D N 0.231 120.662 120.400 0.051 0.000 2.117 124 D HA -0.137 4.541 4.640 0.064 0.000 0.197 124 D C 1.450 177.945 176.300 0.325 0.000 0.987 124 D CA 1.198 55.281 54.000 0.138 0.000 0.829 124 D CB 0.131 40.959 40.800 0.047 0.000 0.961 124 D HN 0.359 nan 8.370 nan 0.000 0.460 125 H N -1.178 117.973 119.070 0.135 0.000 2.555 125 H HA 0.061 4.652 4.556 0.058 0.000 0.269 125 H C 1.579 177.041 175.328 0.225 0.000 0.988 125 H CA 0.573 56.730 56.048 0.182 0.000 1.178 125 H CB 0.226 30.104 29.762 0.194 0.000 1.373 125 H HN 0.150 nan 8.280 nan 0.000 0.588 126 S N -0.499 115.402 115.700 0.335 0.000 2.650 126 S HA -0.054 4.454 4.470 0.064 0.000 0.219 126 S C -0.058 174.765 174.600 0.372 0.000 0.960 126 S CA -0.415 57.958 58.200 0.288 0.000 0.925 126 S CB -0.220 63.108 63.200 0.214 0.000 0.775 126 S HN 0.421 nan 8.310 nan 0.000 0.525 127 W N 0.721 122.126 121.300 0.175 0.000 2.957 127 W HA 0.552 5.242 4.660 0.051 0.000 0.336 127 W C -1.962 174.676 176.519 0.198 0.000 1.087 127 W CA -1.390 56.056 57.345 0.168 0.000 1.235 127 W CB 0.907 30.436 29.460 0.116 0.000 1.399 127 W HN 0.167 nan 8.180 nan 0.000 0.480 128 W N 8.155 129.118 121.300 -0.562 0.000 2.322 128 W HA 0.580 5.292 4.660 0.086 0.000 0.321 128 W C -0.610 175.251 176.519 -1.097 0.000 0.991 128 W CA -0.290 56.690 57.345 -0.609 0.000 1.448 128 W CB 0.924 30.184 29.460 -0.334 0.000 1.239 128 W HN 0.760 nan 8.180 nan 0.000 0.399 129 G N 5.653 113.450 108.800 -1.671 0.000 2.559 129 G HA2 0.424 4.423 3.960 0.064 0.000 0.291 129 G HA3 0.424 4.423 3.960 0.064 0.000 0.291 129 G C -3.272 171.180 174.900 -0.747 0.000 1.424 129 G CA -0.924 43.297 45.100 -1.465 0.000 0.786 129 G HN -0.009 nan 8.290 nan 0.000 0.485 130 P HA 0.304 nan 4.420 nan 0.000 0.275 130 P C 1.002 178.298 177.300 -0.006 0.000 1.227 130 P CA 0.530 63.607 63.100 -0.038 0.000 0.781 130 P CB 1.684 33.400 31.700 0.026 0.000 0.906 131 A N 3.779 126.400 122.820 -0.332 0.000 1.927 131 A HA -0.268 4.090 4.320 0.064 0.000 0.220 131 A C 1.931 179.376 177.584 -0.232 0.000 1.185 131 A CA 2.093 53.717 52.037 -0.688 0.000 0.639 131 A CB -1.369 17.285 19.000 -0.577 0.000 0.820 131 A HN 0.549 nan 8.150 nan 0.000 0.451 132 E N -0.732 119.429 120.200 -0.066 0.000 2.209 132 E HA -0.112 4.276 4.350 0.064 0.000 0.196 132 E C 1.498 178.080 176.600 -0.030 0.000 0.993 132 E CA 1.452 57.841 56.400 -0.018 0.000 0.819 132 E CB -0.298 29.418 29.700 0.026 0.000 0.745 132 E HN 0.772 nan 8.360 nan 0.000 0.477 133 V N -2.591 117.333 119.914 0.017 0.000 3.085 133 V HA 0.315 4.474 4.120 0.064 0.000 0.345 133 V C 0.373 176.294 176.094 -0.288 0.000 1.397 133 V CA -0.445 61.821 62.300 -0.057 0.000 1.165 133 V CB -0.558 31.348 31.823 0.138 0.000 1.153 133 V HN 0.017 nan 8.190 nan 0.000 0.495 134 M N 1.598 120.981 119.600 -0.362 0.000 2.248 134 M HA 0.159 4.677 4.480 0.064 0.000 0.343 134 M C 0.964 176.890 176.300 -0.624 0.000 1.243 134 M CA 0.835 55.703 55.300 -0.721 0.000 1.025 134 M CB 0.681 33.029 32.600 -0.419 0.000 1.759 134 M HN 0.352 nan 8.290 nan 0.000 0.452 135 Q N 2.076 121.434 119.800 -0.737 0.000 2.245 135 Q HA 0.190 4.568 4.340 0.064 0.000 0.236 135 Q C 0.185 175.980 176.000 -0.342 0.000 0.842 135 Q CA 0.222 55.726 55.803 -0.498 0.000 0.945 135 Q CB 0.467 28.912 28.738 -0.489 0.000 1.122 135 Q HN 0.731 nan 8.270 nan 0.000 0.506 136 M N 0.223 119.616 119.600 -0.344 0.000 2.227 136 M HA 0.359 4.878 4.480 0.064 0.000 0.316 136 M C -0.101 176.108 176.300 -0.152 0.000 1.144 136 M CA 0.034 55.211 55.300 -0.204 0.000 1.121 136 M CB 0.317 32.822 32.600 -0.157 0.000 1.440 136 M HN -0.142 nan 8.290 nan 0.000 0.473 137 E N 1.249 121.386 120.200 -0.106 0.000 2.398 137 E HA 0.180 4.569 4.350 0.064 0.000 0.263 137 E C -0.593 175.957 176.600 -0.083 0.000 1.046 137 E CA 0.139 56.483 56.400 -0.093 0.000 0.908 137 E CB 0.573 30.229 29.700 -0.073 0.000 0.963 137 E HN 0.500 nan 8.360 nan 0.000 0.431 138 R N 3.107 123.551 120.500 -0.093 0.000 2.564 138 R HA 0.229 4.607 4.340 0.064 0.000 0.282 138 R C -2.338 173.889 176.300 -0.122 0.000 1.573 138 R CA -1.618 54.434 56.100 -0.081 0.000 1.588 138 R CB 0.886 31.143 30.300 -0.072 0.000 1.154 138 R HN 0.395 nan 8.270 nan 0.000 0.606 139 P HA 0.034 nan 4.420 nan 0.000 0.269 139 P C -0.461 176.542 177.300 -0.495 0.000 1.215 139 P CA 0.006 62.898 63.100 -0.345 0.000 0.780 139 P CB 1.197 32.645 31.700 -0.419 0.000 0.898 140 S N 1.197 116.557 115.700 -0.568 0.000 2.565 140 S HA 0.655 5.163 4.470 0.064 0.000 0.290 140 S C -0.488 173.713 174.600 -0.665 0.000 1.150 140 S CA -0.222 57.715 58.200 -0.439 0.000 1.058 140 S CB 0.217 63.223 63.200 -0.325 0.000 1.032 140 S HN 0.296 nan 8.310 nan 0.000 0.510 141 F N 1.659 121.553 119.950 -0.093 0.000 2.556 141 F HA 0.547 5.109 4.527 0.059 0.000 0.314 141 F C 0.110 175.773 175.800 -0.228 0.000 1.106 141 F CA -0.945 56.924 58.000 -0.218 0.000 0.911 141 F CB 1.863 40.518 39.000 -0.575 0.000 1.190 141 F HN 0.459 nan 8.300 nan 0.000 0.448 142 K N 0.968 121.440 120.400 0.120 0.000 2.443 142 K HA 0.927 5.285 4.320 0.064 0.000 0.251 142 K C -1.605 175.151 176.600 0.259 0.000 0.972 142 K CA -1.030 55.257 56.287 0.000 0.000 0.833 142 K CB 2.559 34.667 32.500 -0.654 0.000 1.317 142 K HN 0.456 nan 8.250 nan 0.000 0.441 143 V N -1.321 118.709 119.914 0.194 0.000 2.864 143 V HA 0.744 4.902 4.120 0.064 0.000 0.314 143 V C -1.287 174.831 176.094 0.040 0.000 1.073 143 V CA -0.501 61.874 62.300 0.124 0.000 0.956 143 V CB 1.315 33.191 31.823 0.088 0.000 1.023 143 V HN 1.130 nan 8.190 nan 0.000 0.435 144 D N 1.859 122.266 120.400 0.012 0.000 2.838 144 D HA 0.621 5.299 4.640 0.064 0.000 0.334 144 D C 0.817 177.102 176.300 -0.025 0.000 1.315 144 D CA -0.017 53.977 54.000 -0.010 0.000 0.917 144 D CB 1.041 41.830 40.800 -0.018 0.000 1.435 144 D HN 0.772 nan 8.370 nan 0.000 0.517 145 A N -0.130 122.673 122.820 -0.030 0.000 1.940 145 A HA -0.113 4.246 4.320 0.064 0.000 0.219 145 A C 1.974 179.537 177.584 -0.035 0.000 1.176 145 A CA 2.320 54.333 52.037 -0.041 0.000 0.631 145 A CB -1.038 17.942 19.000 -0.034 0.000 0.814 145 A HN 0.406 nan 8.150 nan 0.000 0.446 146 S N -0.426 115.262 115.700 -0.020 0.000 2.414 146 S HA -0.021 4.488 4.470 0.064 0.000 0.227 146 S C 0.863 175.459 174.600 -0.007 0.000 1.022 146 S CA 1.226 59.419 58.200 -0.012 0.000 0.958 146 S CB -0.054 63.145 63.200 -0.002 0.000 0.797 146 S HN 0.802 nan 8.310 nan 0.000 0.493 147 K N 1.052 121.450 120.400 -0.003 0.000 2.687 147 K HA 0.390 4.748 4.320 0.064 0.000 0.197 147 K C -3.447 173.146 176.600 -0.011 0.000 1.049 147 K CA -1.935 54.356 56.287 0.007 0.000 1.030 147 K CB 1.354 33.881 32.500 0.044 0.000 1.261 147 K HN -0.041 nan 8.250 nan 0.000 0.565 148 P HA 0.088 nan 4.420 nan 0.000 0.272 148 P C 0.061 177.297 177.300 -0.107 0.000 1.240 148 P CA -0.073 62.968 63.100 -0.098 0.000 0.791 148 P CB 0.833 32.438 31.700 -0.157 0.000 0.978 149 G N -0.173 108.539 108.800 -0.147 0.000 3.948 149 G HA2 0.225 4.223 3.960 0.064 0.000 0.300 149 G HA3 0.225 4.223 3.960 0.064 0.000 0.300 149 G C 0.726 175.476 174.900 -0.250 0.000 1.318 149 G CA -0.139 44.845 45.100 -0.193 0.000 0.768 149 G HN 0.281 nan 8.290 nan 0.000 0.504 150 S N 0.931 116.429 115.700 -0.337 0.000 2.359 150 S HA -0.141 4.368 4.470 0.064 0.000 0.224 150 S C 2.821 177.289 174.600 -0.220 0.000 1.035 150 S CA 1.672 59.647 58.200 -0.374 0.000 1.018 150 S CB 0.009 62.766 63.200 -0.738 0.000 0.876 150 S HN 0.802 nan 8.310 nan 0.000 0.448 151 A N 0.734 123.456 122.820 -0.164 0.000 1.858 151 A HA -0.067 4.291 4.320 0.064 0.000 0.216 151 A C 2.356 179.854 177.584 -0.143 0.000 1.190 151 A CA 1.731 53.715 52.037 -0.089 0.000 0.617 151 A CB -1.075 17.883 19.000 -0.071 0.000 0.827 151 A HN 0.364 nan 8.150 nan 0.000 0.443 152 V N -0.882 118.856 119.914 -0.293 0.000 2.548 152 V HA -0.221 3.937 4.120 0.064 0.000 0.249 152 V C 2.463 178.482 176.094 -0.125 0.000 1.055 152 V CA 2.234 64.435 62.300 -0.164 0.000 1.065 152 V CB -0.660 31.065 31.823 -0.163 0.000 0.681 152 V HN 0.699 nan 8.190 nan 0.000 0.462 153 C N 0.145 119.330 119.300 -0.192 0.000 2.446 153 C HA 0.013 4.512 4.460 0.064 0.000 0.277 153 C C 3.022 177.875 174.990 -0.229 0.000 1.275 153 C CA 0.931 59.747 59.018 -0.336 0.000 1.727 153 C CB -1.301 26.282 27.740 -0.262 0.000 2.010 153 C HN 0.692 nan 8.230 nan 0.000 0.486 154 A N -0.428 122.330 122.820 -0.104 0.000 1.930 154 A HA -0.144 4.214 4.320 0.064 0.000 0.217 154 A C 2.308 179.938 177.584 0.077 0.000 1.175 154 A CA 2.004 54.064 52.037 0.038 0.000 0.627 154 A CB -0.889 18.163 19.000 0.087 0.000 0.815 154 A HN 0.501 nan 8.150 nan 0.000 0.443 155 S N -0.800 114.940 115.700 0.067 0.000 2.382 155 S HA -0.134 4.374 4.470 0.064 0.000 0.228 155 S C 2.017 176.603 174.600 -0.023 0.000 1.027 155 S CA 2.180 60.471 58.200 0.150 0.000 0.991 155 S CB -0.516 62.781 63.200 0.161 0.000 0.823 155 S HN 0.619 nan 8.310 nan 0.000 0.469 156 T N 1.866 116.291 114.554 -0.214 0.000 2.777 156 T HA 0.095 4.483 4.350 0.064 0.000 0.266 156 T C 2.096 176.616 174.700 -0.299 0.000 1.040 156 T CA 1.159 62.985 62.100 -0.456 0.000 1.141 156 T CB -0.644 67.835 68.868 -0.649 0.000 0.868 156 T HN 0.507 nan 8.240 nan 0.000 0.444 157 A N 1.618 124.317 122.820 -0.201 0.000 1.908 157 A HA 0.107 4.465 4.320 0.064 0.000 0.218 157 A C 2.650 180.144 177.584 -0.150 0.000 1.181 157 A CA 1.883 53.842 52.037 -0.130 0.000 0.627 157 A CB -1.139 17.854 19.000 -0.012 0.000 0.818 157 A HN 0.504 nan 8.150 nan 0.000 0.445 158 A N -0.776 121.970 122.820 -0.123 0.000 1.902 158 A HA -0.125 4.233 4.320 0.064 0.000 0.217 158 A C 2.497 179.859 177.584 -0.370 0.000 1.181 158 A CA 2.266 54.148 52.037 -0.258 0.000 0.623 158 A CB -1.021 17.819 19.000 -0.266 0.000 0.818 158 A HN 0.610 nan 8.150 nan 0.000 0.443 159 S N -0.484 115.087 115.700 -0.214 0.000 2.356 159 S HA -0.121 4.387 4.470 0.064 0.000 0.223 159 S C 1.949 176.453 174.600 -0.159 0.000 1.032 159 S CA 1.581 59.685 58.200 -0.159 0.000 1.005 159 S CB -0.487 62.694 63.200 -0.031 0.000 0.867 159 S HN 0.475 nan 8.310 nan 0.000 0.449 160 L N 0.893 122.033 121.223 -0.138 0.000 2.093 160 L HA -0.012 4.367 4.340 0.064 0.000 0.208 160 L C 2.919 179.677 176.870 -0.187 0.000 1.085 160 L CA 1.173 55.932 54.840 -0.135 0.000 0.755 160 L CB -0.591 41.404 42.059 -0.106 0.000 0.904 160 L HN 0.427 nan 8.230 nan 0.000 0.435 161 A N -0.048 122.647 122.820 -0.208 0.000 1.897 161 A HA -0.177 4.181 4.320 0.064 0.000 0.215 161 A C 2.530 180.001 177.584 -0.190 0.000 1.181 161 A CA 1.677 53.601 52.037 -0.188 0.000 0.620 161 A CB -0.657 18.234 19.000 -0.182 0.000 0.821 161 A HN 0.487 nan 8.150 nan 0.000 0.443 162 S N 0.377 115.827 115.700 -0.416 0.000 2.382 162 S HA 0.016 4.524 4.470 0.064 0.000 0.228 162 S C 2.092 176.519 174.600 -0.289 0.000 1.027 162 S CA 1.303 59.087 58.200 -0.692 0.000 0.991 162 S CB -0.692 61.582 63.200 -1.543 0.000 0.823 162 S HN 0.870 nan 8.310 nan 0.000 0.469 163 A N 2.244 124.960 122.820 -0.174 0.000 1.902 163 A HA 0.254 4.612 4.320 0.064 0.000 0.217 163 A C 2.555 180.202 177.584 0.105 0.000 1.181 163 A CA 1.832 53.889 52.037 0.032 0.000 0.623 163 A CB -1.502 17.477 19.000 -0.036 0.000 0.818 163 A HN 0.875 nan 8.150 nan 0.000 0.443 164 A N -0.532 122.261 122.820 -0.045 0.000 1.902 164 A HA -0.009 4.350 4.320 0.064 0.000 0.217 164 A C 2.228 179.850 177.584 0.064 0.000 1.181 164 A CA 1.778 53.801 52.037 -0.022 0.000 0.623 164 A CB -1.001 17.940 19.000 -0.098 0.000 0.818 164 A HN 0.402 nan 8.150 nan 0.000 0.443 165 V N 0.319 120.260 119.914 0.046 0.000 2.287 165 V HA -0.267 3.891 4.120 0.064 0.000 0.248 165 V C 2.675 178.857 176.094 0.147 0.000 1.053 165 V CA 2.211 64.569 62.300 0.097 0.000 1.027 165 V CB -0.910 30.989 31.823 0.127 0.000 0.646 165 V HN 0.644 nan 8.190 nan 0.000 0.447 166 V N -4.151 115.850 119.914 0.144 0.000 3.129 166 V HA 0.059 4.218 4.120 0.064 0.000 0.259 166 V C 1.933 178.019 176.094 -0.014 0.000 1.116 166 V CA 1.294 63.647 62.300 0.089 0.000 1.127 166 V CB -0.716 31.132 31.823 0.042 0.000 0.742 166 V HN 0.381 nan 8.190 nan 0.000 0.474 167 F N 0.401 120.387 119.950 0.061 0.000 2.731 167 F HA 0.340 4.903 4.527 0.059 0.000 0.298 167 F C 2.179 178.023 175.800 0.072 0.000 1.106 167 F CA 0.572 58.625 58.000 0.088 0.000 1.329 167 F CB 0.227 39.334 39.000 0.178 0.000 1.100 167 F HN 0.096 nan 8.300 nan 0.000 0.592 168 K N 0.663 121.179 120.400 0.194 0.000 2.044 168 K HA -0.180 4.178 4.320 0.064 0.000 0.210 168 K C 2.030 178.688 176.600 0.097 0.000 1.049 168 K CA 2.193 58.555 56.287 0.125 0.000 0.927 168 K CB -0.507 32.042 32.500 0.082 0.000 0.713 168 K HN 0.042 nan 8.250 nan 0.000 0.443 169 S N -0.344 115.399 115.700 0.072 0.000 2.368 169 S HA -0.131 4.377 4.470 0.064 0.000 0.225 169 S C 1.952 176.580 174.600 0.047 0.000 1.030 169 S CA 1.489 59.718 58.200 0.048 0.000 0.999 169 S CB -0.363 62.854 63.200 0.029 0.000 0.844 169 S HN 0.651 nan 8.310 nan 0.000 0.459 170 S N -0.247 115.483 115.700 0.050 0.000 2.492 170 S HA 0.139 4.647 4.470 0.064 0.000 0.218 170 S C 0.279 174.945 174.600 0.111 0.000 1.016 170 S CA 0.160 58.392 58.200 0.052 0.000 0.916 170 S CB 0.202 63.402 63.200 -0.001 0.000 0.791 170 S HN 0.278 nan 8.310 nan 0.000 0.513 171 D N 1.473 121.984 120.400 0.185 0.000 2.823 171 D HA 0.293 4.971 4.640 0.064 0.000 0.255 171 D C -2.212 174.212 176.300 0.205 0.000 1.257 171 D CA -1.721 52.408 54.000 0.215 0.000 0.803 171 D CB 1.561 42.556 40.800 0.326 0.000 1.384 171 D HN 0.032 nan 8.370 nan 0.000 0.541 172 P HA -0.142 nan 4.420 nan 0.000 0.216 172 P C 1.356 178.703 177.300 0.078 0.000 1.150 172 P CA 1.025 64.180 63.100 0.092 0.000 0.837 172 P CB 0.363 32.100 31.700 0.062 0.000 0.786 173 T N -1.099 113.507 114.554 0.087 0.000 2.746 173 T HA -0.181 4.207 4.350 0.064 0.000 0.267 173 T C 1.761 176.519 174.700 0.097 0.000 1.039 173 T CA 1.147 63.291 62.100 0.073 0.000 1.142 173 T CB -1.067 67.841 68.868 0.067 0.000 0.866 173 T HN 0.151 nan 8.240 nan 0.000 0.444 174 Y N 1.507 121.795 120.300 -0.021 0.000 2.200 174 Y HA 0.008 4.594 4.550 0.060 0.000 0.290 174 Y C 2.566 178.424 175.900 -0.069 0.000 1.137 174 Y CA 0.846 58.897 58.100 -0.081 0.000 1.163 174 Y CB -0.300 38.063 38.460 -0.162 0.000 0.988 174 Y HN 0.194 nan 8.280 nan 0.000 0.518 175 A N 0.268 123.062 122.820 -0.043 0.000 1.933 175 A HA -0.265 4.094 4.320 0.064 0.000 0.218 175 A C 2.146 179.652 177.584 -0.129 0.000 1.175 175 A CA 1.935 53.907 52.037 -0.109 0.000 0.628 175 A CB -0.862 18.160 19.000 0.037 0.000 0.814 175 A HN 0.679 nan 8.150 nan 0.000 0.444 176 E N -0.116 120.044 120.200 -0.066 0.000 2.072 176 E HA -0.233 4.155 4.350 0.064 0.000 0.191 176 E C 2.083 178.635 176.600 -0.080 0.000 0.985 176 E CA 1.434 57.800 56.400 -0.057 0.000 0.801 176 E CB -0.162 29.526 29.700 -0.020 0.000 0.750 176 E HN 0.629 nan 8.360 nan 0.000 0.452 177 K N 0.149 120.497 120.400 -0.086 0.000 2.057 177 K HA -0.139 4.219 4.320 0.064 0.000 0.206 177 K C 2.180 178.741 176.600 -0.066 0.000 1.050 177 K CA 1.523 57.782 56.287 -0.046 0.000 0.935 177 K CB -0.230 32.269 32.500 -0.002 0.000 0.715 177 K HN 0.251 nan 8.250 nan 0.000 0.439 178 C N 0.828 119.961 119.300 -0.278 0.000 2.413 178 C HA -0.096 4.402 4.460 0.064 0.000 0.276 178 C C 2.540 177.443 174.990 -0.145 0.000 1.248 178 C CA 0.621 59.472 59.018 -0.278 0.000 1.742 178 C CB -0.740 26.717 27.740 -0.470 0.000 2.017 178 C HN 0.507 nan 8.230 nan 0.000 0.481 179 I N 0.505 120.986 120.570 -0.148 0.000 2.226 179 I HA -0.211 3.997 4.170 0.064 0.000 0.245 179 I C 2.710 178.761 176.117 -0.110 0.000 1.100 179 I CA 1.760 62.982 61.300 -0.130 0.000 1.374 179 I CB -0.537 37.394 38.000 -0.115 0.000 1.057 179 I HN 0.332 nan 8.210 nan 0.000 0.413 180 S N -0.046 115.587 115.700 -0.113 0.000 2.359 180 S HA -0.234 4.274 4.470 0.064 0.000 0.224 180 S C 2.131 176.599 174.600 -0.220 0.000 1.035 180 S CA 1.432 59.532 58.200 -0.166 0.000 1.018 180 S CB -0.357 62.712 63.200 -0.218 0.000 0.876 180 S HN 0.443 nan 8.310 nan 0.000 0.448 181 H N 0.545 119.567 119.070 -0.079 0.000 2.395 181 H HA 0.142 4.738 4.556 0.067 0.000 0.299 181 H C 2.517 177.793 175.328 -0.085 0.000 1.070 181 H CA 1.177 57.183 56.048 -0.069 0.000 1.356 181 H CB -0.627 29.096 29.762 -0.066 0.000 1.401 181 H HN 0.549 nan 8.280 nan 0.000 0.524 182 A N 1.677 124.488 122.820 -0.014 0.000 1.902 182 A HA -0.182 4.176 4.320 0.064 0.000 0.217 182 A C 2.359 179.921 177.584 -0.037 0.000 1.181 182 A CA 1.498 53.493 52.037 -0.070 0.000 0.623 182 A CB -0.307 18.610 19.000 -0.139 0.000 0.818 182 A HN 0.296 nan 8.150 nan 0.000 0.443 183 K N -0.423 119.951 120.400 -0.043 0.000 2.057 183 K HA -0.166 4.192 4.320 0.064 0.000 0.207 183 K C 2.107 178.767 176.600 0.101 0.000 1.049 183 K CA 1.398 57.712 56.287 0.044 0.000 0.931 183 K CB -0.279 32.243 32.500 0.037 0.000 0.714 183 K HN 0.643 nan 8.250 nan 0.000 0.440 184 N N 1.042 119.755 118.700 0.022 0.000 2.106 184 N HA -0.140 4.638 4.740 0.064 0.000 0.188 184 N C 1.867 177.377 175.510 -0.000 0.000 1.029 184 N CA 0.870 53.927 53.050 0.010 0.000 0.848 184 N CB 0.059 38.534 38.487 -0.020 0.000 1.007 184 N HN 0.092 nan 8.380 nan 0.000 0.423 185 L N -0.135 121.070 121.223 -0.029 0.000 2.093 185 L HA -0.129 4.249 4.340 0.064 0.000 0.208 185 L C 2.389 179.227 176.870 -0.053 0.000 1.085 185 L CA 0.882 55.652 54.840 -0.116 0.000 0.755 185 L CB -0.572 41.328 42.059 -0.264 0.000 0.904 185 L HN 0.184 nan 8.230 nan 0.000 0.435 186 F N 1.405 121.293 119.950 -0.103 0.000 2.146 186 F HA -0.233 4.331 4.527 0.062 0.000 0.298 186 F C 2.170 177.966 175.800 -0.006 0.000 1.096 186 F CA 1.901 59.872 58.000 -0.049 0.000 1.275 186 F CB -0.231 38.762 39.000 -0.012 0.000 1.008 186 F HN 0.097 nan 8.300 nan 0.000 0.480 187 D N 0.027 120.421 120.400 -0.011 0.000 2.117 187 D HA -0.233 4.445 4.640 0.064 0.000 0.197 187 D C 2.220 178.413 176.300 -0.179 0.000 0.987 187 D CA 1.884 55.821 54.000 -0.105 0.000 0.829 187 D CB -0.134 40.690 40.800 0.040 0.000 0.961 187 D HN 0.367 nan 8.370 nan 0.000 0.460 188 M N -0.057 119.461 119.600 -0.137 0.000 2.080 188 M HA -0.142 4.376 4.480 0.064 0.000 0.260 188 M C 2.347 178.517 176.300 -0.217 0.000 1.068 188 M CA 1.706 56.921 55.300 -0.142 0.000 1.109 188 M CB -0.268 32.268 32.600 -0.107 0.000 1.342 188 M HN 0.113 nan 8.290 nan 0.000 0.405 189 A N 0.051 122.709 122.820 -0.270 0.000 1.877 189 A HA -0.241 4.117 4.320 0.064 0.000 0.216 189 A C 1.772 179.113 177.584 -0.405 0.000 1.186 189 A CA 2.353 54.189 52.037 -0.335 0.000 0.620 189 A CB -0.967 17.856 19.000 -0.295 0.000 0.822 189 A HN 0.503 nan 8.150 nan 0.000 0.443 190 D N -0.731 119.375 120.400 -0.490 0.000 2.097 190 D HA -0.136 4.542 4.640 0.064 0.000 0.195 190 D C 1.958 178.126 176.300 -0.220 0.000 0.989 190 D CA 1.660 55.414 54.000 -0.410 0.000 0.827 190 D CB -0.104 40.339 40.800 -0.594 0.000 0.966 190 D HN 0.457 nan 8.370 nan 0.000 0.456 191 K N -0.329 119.950 120.400 -0.203 0.000 2.097 191 K HA 0.019 4.377 4.320 0.064 0.000 0.205 191 K C 2.094 178.609 176.600 -0.143 0.000 1.050 191 K CA 1.056 57.266 56.287 -0.129 0.000 0.938 191 K CB -0.065 32.373 32.500 -0.103 0.000 0.718 191 K HN 0.127 nan 8.250 nan 0.000 0.442 192 A N 1.244 123.941 122.820 -0.206 0.000 1.872 192 A HA -0.090 4.268 4.320 0.064 0.000 0.214 192 A C 0.380 177.769 177.584 -0.325 0.000 1.187 192 A CA 0.837 52.735 52.037 -0.233 0.000 0.614 192 A CB -0.152 18.698 19.000 -0.250 0.000 0.826 192 A HN 0.265 nan 8.150 nan 0.000 0.442 193 K N -0.350 119.739 120.400 -0.519 0.000 3.278 193 K HA -0.145 4.213 4.320 0.064 0.000 0.270 193 K C -0.278 175.704 176.600 -1.030 0.000 0.955 193 K CA 0.743 56.509 56.287 -0.869 0.000 0.723 193 K CB -1.770 30.583 32.500 -0.245 0.000 1.382 193 K HN 0.554 nan 8.250 nan 0.000 0.461 194 S N -0.242 114.803 115.700 -1.092 0.000 2.556 194 S HA 0.267 4.776 4.470 0.064 0.000 0.280 194 S C -1.037 173.305 174.600 -0.430 0.000 1.141 194 S CA -0.892 56.957 58.200 -0.585 0.000 0.883 194 S CB 1.526 64.573 63.200 -0.255 0.000 1.103 194 S HN 0.186 nan 8.310 nan 0.000 0.453 195 D N 2.535 122.837 120.400 -0.163 0.000 2.424 195 D HA 0.335 5.013 4.640 0.064 0.000 0.220 195 D C 1.634 177.953 176.300 0.031 0.000 1.150 195 D CA 0.442 54.420 54.000 -0.037 0.000 0.831 195 D CB 0.703 41.565 40.800 0.104 0.000 0.981 195 D HN 0.568 nan 8.370 nan 0.000 0.500 196 A N 0.567 123.379 122.820 -0.013 0.000 1.948 196 A HA -0.101 4.257 4.320 0.064 0.000 0.220 196 A C 2.173 179.767 177.584 0.018 0.000 1.177 196 A CA 1.940 53.982 52.037 0.009 0.000 0.636 196 A CB -0.644 18.352 19.000 -0.007 0.000 0.815 196 A HN 0.305 nan 8.150 nan 0.000 0.449 197 G N -3.022 105.780 108.800 0.004 0.000 2.920 197 G HA2 0.112 4.110 3.960 0.064 0.000 0.208 197 G HA3 0.112 4.110 3.960 0.064 0.000 0.208 197 G C 0.396 175.296 174.900 -0.000 0.000 1.159 197 G CA 0.277 45.389 45.100 0.021 0.000 0.784 197 G HN 0.473 nan 8.290 nan 0.000 0.535 198 Y N 2.986 123.168 120.300 -0.196 0.000 2.636 198 Y HA 0.364 4.949 4.550 0.058 0.000 0.341 198 Y C 1.432 177.270 175.900 -0.103 0.000 1.169 198 Y CA -0.291 57.597 58.100 -0.354 0.000 1.498 198 Y CB 0.393 38.681 38.460 -0.287 0.000 1.362 198 Y HN 0.074 nan 8.280 nan 0.000 0.494 199 T N -0.249 114.194 114.554 -0.186 0.000 2.964 199 T HA 0.216 4.604 4.350 0.064 0.000 0.250 199 T C 1.833 176.437 174.700 -0.160 0.000 0.982 199 T CA 0.449 62.464 62.100 -0.142 0.000 0.959 199 T CB -0.199 68.657 68.868 -0.019 0.000 1.141 199 T HN 0.403 nan 8.240 nan 0.000 0.494 200 A N 1.489 124.229 122.820 -0.133 0.000 2.125 200 A HA 0.536 4.895 4.320 0.064 0.000 0.219 200 A C 2.278 179.790 177.584 -0.120 0.000 1.156 200 A CA 1.291 53.078 52.037 -0.416 0.000 0.671 200 A CB -0.883 17.316 19.000 -1.335 0.000 0.794 200 A HN 0.811 nan 8.150 nan 0.000 0.459 201 A N -0.688 122.104 122.820 -0.047 0.000 2.423 201 A HA 0.442 4.800 4.320 0.064 0.000 0.246 201 A C 1.048 178.653 177.584 0.035 0.000 1.278 201 A CA 0.463 52.597 52.037 0.161 0.000 0.903 201 A CB -0.483 18.600 19.000 0.138 0.000 0.997 201 A HN 0.354 nan 8.150 nan 0.000 0.510 202 S N -0.166 115.496 115.700 -0.063 0.000 2.544 202 S HA 0.384 4.892 4.470 0.064 0.000 0.290 202 S C 1.503 175.966 174.600 -0.228 0.000 1.276 202 S CA 1.188 59.320 58.200 -0.114 0.000 1.075 202 S CB 0.014 63.157 63.200 -0.096 0.000 0.849 202 S HN 1.795 nan 8.310 nan 0.000 0.494 203 G N 4.110 112.732 108.800 -0.296 0.000 2.258 203 G HA2 -0.285 3.714 3.960 0.064 0.000 0.233 203 G HA3 -0.285 3.714 3.960 0.064 0.000 0.233 203 G C 0.497 174.975 174.900 -0.703 0.000 1.006 203 G CA 0.608 45.403 45.100 -0.508 0.000 0.620 203 G HN 0.738 nan 8.290 nan 0.000 0.511 204 Y N -1.577 118.528 120.300 -0.325 0.000 2.569 204 Y HA 0.511 5.105 4.550 0.072 0.000 0.278 204 Y C 1.334 176.553 175.900 -1.136 0.000 1.130 204 Y CA 0.523 58.218 58.100 -0.673 0.000 1.280 204 Y CB 0.479 38.510 38.460 -0.715 0.000 1.379 204 Y HN 0.140 nan 8.280 nan 0.000 0.508 205 Y N 0.407 120.500 120.300 -0.344 0.000 2.517 205 Y HA 0.388 4.976 4.550 0.064 0.000 0.330 205 Y C 0.027 176.001 175.900 0.124 0.000 0.917 205 Y CA -1.143 56.701 58.100 -0.427 0.000 1.131 205 Y CB 0.577 38.600 38.460 -0.728 0.000 1.175 205 Y HN -0.148 nan 8.280 nan 0.000 0.620 206 S N 0.672 116.505 115.700 0.222 0.000 2.560 206 S HA 0.077 4.585 4.470 0.064 0.000 0.284 206 S C 0.477 175.374 174.600 0.494 0.000 1.327 206 S CA -0.098 58.273 58.200 0.285 0.000 1.055 206 S CB 0.765 64.034 63.200 0.116 0.000 0.868 206 S HN 0.445 nan 8.310 nan 0.000 0.506 207 S N 1.493 117.486 115.700 0.488 0.000 2.457 207 S HA 0.305 4.813 4.470 0.064 0.000 0.289 207 S C 0.908 175.602 174.600 0.157 0.000 1.163 207 S CA -0.613 57.788 58.200 0.335 0.000 1.078 207 S CB 0.560 63.905 63.200 0.241 0.000 0.987 207 S HN 0.739 nan 8.310 nan 0.000 0.482 208 S N 2.706 118.429 115.700 0.038 0.000 2.540 208 S HA 0.347 4.855 4.470 0.064 0.000 0.218 208 S C 0.100 174.653 174.600 -0.078 0.000 0.977 208 S CA 0.071 58.247 58.200 -0.040 0.000 0.918 208 S CB -0.384 62.739 63.200 -0.130 0.000 0.806 208 S HN 1.073 nan 8.310 nan 0.000 0.496 209 S N 0.318 115.980 115.700 -0.064 0.000 2.558 209 S HA 0.595 5.103 4.470 0.064 0.000 0.277 209 S C -0.463 174.074 174.600 -0.104 0.000 1.143 209 S CA -0.792 57.314 58.200 -0.155 0.000 0.865 209 S CB 0.390 63.478 63.200 -0.186 0.000 1.102 209 S HN 0.532 nan 8.310 nan 0.000 0.454 210 F N -1.252 118.636 119.950 -0.102 0.000 2.876 210 F HA 0.488 5.052 4.527 0.062 0.000 0.344 210 F C 1.145 176.821 175.800 -0.207 0.000 1.029 210 F CA -0.607 57.283 58.000 -0.184 0.000 1.154 210 F CB -0.359 38.482 39.000 -0.265 0.000 1.040 210 F HN 0.572 nan 8.300 nan 0.000 0.576 211 Y N 2.898 122.961 120.300 -0.395 0.000 2.293 211 Y HA -0.170 4.418 4.550 0.064 0.000 0.291 211 Y C 2.373 178.330 175.900 0.096 0.000 1.137 211 Y CA 1.527 59.572 58.100 -0.091 0.000 1.202 211 Y CB -0.275 38.180 38.460 -0.007 0.000 0.990 211 Y HN 0.245 nan 8.280 nan 0.000 0.537 212 D N -0.077 120.335 120.400 0.021 0.000 2.097 212 D HA -0.188 4.490 4.640 0.064 0.000 0.197 212 D C 1.070 177.404 176.300 0.057 0.000 0.984 212 D CA 1.694 55.569 54.000 -0.208 0.000 0.826 212 D CB -0.776 39.792 40.800 -0.388 0.000 0.973 212 D HN 0.348 nan 8.370 nan 0.000 0.460 213 D N 0.659 121.104 120.400 0.075 0.000 2.117 213 D HA -0.065 4.614 4.640 0.064 0.000 0.197 213 D C 2.338 178.790 176.300 0.253 0.000 0.987 213 D CA 0.727 54.843 54.000 0.194 0.000 0.829 213 D CB -0.158 40.723 40.800 0.135 0.000 0.961 213 D HN 0.166 nan 8.370 nan 0.000 0.460 214 L N 0.448 121.735 121.223 0.108 0.000 2.012 214 L HA -0.193 4.185 4.340 0.064 0.000 0.210 214 L C 2.401 179.459 176.870 0.313 0.000 1.073 214 L CA 1.008 55.843 54.840 -0.007 0.000 0.748 214 L CB -0.359 41.219 42.059 -0.801 0.000 0.891 214 L HN 0.042 nan 8.230 nan 0.000 0.431 215 S N -1.099 114.882 115.700 0.468 0.000 2.356 215 S HA -0.222 4.286 4.470 0.064 0.000 0.223 215 S C 1.562 176.437 174.600 0.457 0.000 1.032 215 S CA 1.227 59.824 58.200 0.661 0.000 1.005 215 S CB -0.453 63.282 63.200 0.891 0.000 0.867 215 S HN 0.543 nan 8.310 nan 0.000 0.449 216 W N 2.411 123.831 121.300 0.200 0.000 2.333 216 W HA -0.264 4.431 4.660 0.058 0.000 0.316 216 W C 2.417 179.045 176.519 0.181 0.000 1.215 216 W CA 1.463 58.890 57.345 0.137 0.000 1.278 216 W CB -0.498 29.047 29.460 0.142 0.000 1.154 216 W HN 0.351 nan 8.180 nan 0.000 0.486 217 A N 0.953 123.917 122.820 0.240 0.000 1.877 217 A HA -0.111 4.247 4.320 0.064 0.000 0.216 217 A C 2.132 179.618 177.584 -0.163 0.000 1.186 217 A CA 2.727 54.788 52.037 0.039 0.000 0.620 217 A CB -1.422 17.711 19.000 0.220 0.000 0.822 217 A HN 0.379 nan 8.150 nan 0.000 0.443 218 A N -0.619 122.164 122.820 -0.061 0.000 1.902 218 A HA -0.020 4.338 4.320 0.064 0.000 0.217 218 A C 2.243 179.750 177.584 -0.128 0.000 1.181 218 A CA 1.832 53.768 52.037 -0.169 0.000 0.623 218 A CB -0.964 18.179 19.000 0.238 0.000 0.818 218 A HN 0.392 nan 8.150 nan 0.000 0.443 219 V N -2.158 117.677 119.914 -0.131 0.000 2.295 219 V HA -0.298 3.860 4.120 0.064 0.000 0.246 219 V C 2.264 178.072 176.094 -0.476 0.000 1.049 219 V CA 1.955 64.079 62.300 -0.294 0.000 1.024 219 V CB -0.981 30.581 31.823 -0.434 0.000 0.648 219 V HN 0.808 nan 8.190 nan 0.000 0.447 220 W N -0.526 120.520 121.300 -0.424 0.000 2.388 220 W HA -0.052 4.651 4.660 0.072 0.000 0.294 220 W C 2.296 178.564 176.519 -0.418 0.000 1.212 220 W CA 0.631 57.679 57.345 -0.495 0.000 1.271 220 W CB -0.298 28.784 29.460 -0.631 0.000 1.126 220 W HN 0.154 nan 8.180 nan 0.000 0.535 221 L N -0.991 120.059 121.223 -0.288 0.000 2.141 221 L HA -0.241 4.137 4.340 0.064 0.000 0.209 221 L C 2.355 179.030 176.870 -0.326 0.000 1.094 221 L CA 1.033 55.572 54.840 -0.503 0.000 0.763 221 L CB -0.771 40.624 42.059 -1.106 0.000 0.908 221 L HN 0.080 nan 8.230 nan 0.000 0.437 222 Y N 0.558 120.688 120.300 -0.284 0.000 2.200 222 Y HA -0.219 4.369 4.550 0.063 0.000 0.290 222 Y C 2.194 178.009 175.900 -0.142 0.000 1.137 222 Y CA 1.413 59.441 58.100 -0.120 0.000 1.163 222 Y CB -0.286 38.109 38.460 -0.109 0.000 0.988 222 Y HN 0.011 nan 8.280 nan 0.000 0.518 223 L N -0.327 120.672 121.223 -0.374 0.000 2.141 223 L HA -0.157 4.221 4.340 0.064 0.000 0.209 223 L C 2.667 179.393 176.870 -0.241 0.000 1.094 223 L CA 1.119 55.705 54.840 -0.423 0.000 0.763 223 L CB -0.819 40.953 42.059 -0.478 0.000 0.908 223 L HN 0.336 nan 8.230 nan 0.000 0.437 224 A N -0.424 122.296 122.820 -0.167 0.000 1.970 224 A HA -0.115 4.243 4.320 0.064 0.000 0.216 224 A C 2.282 179.800 177.584 -0.109 0.000 1.170 224 A CA 1.752 53.723 52.037 -0.111 0.000 0.645 224 A CB -0.450 18.480 19.000 -0.116 0.000 0.816 224 A HN 0.478 nan 8.150 nan 0.000 0.447 225 T N -5.063 109.417 114.554 -0.124 0.000 2.971 225 T HA 0.143 4.531 4.350 0.064 0.000 0.252 225 T C 0.555 175.231 174.700 -0.040 0.000 1.022 225 T CA 0.708 62.776 62.100 -0.053 0.000 0.980 225 T CB -0.421 68.456 68.868 0.015 0.000 1.044 225 T HN 0.490 nan 8.240 nan 0.000 0.501 226 N N 1.513 120.128 118.700 -0.141 0.000 2.741 226 N HA -0.144 4.635 4.740 0.064 0.000 0.251 226 N C -1.029 174.527 175.510 0.076 0.000 1.112 226 N CA 0.948 53.898 53.050 -0.166 0.000 0.750 226 N CB -1.267 37.159 38.487 -0.101 0.000 1.119 226 N HN 0.548 nan 8.380 nan 0.000 0.561 227 D N 0.118 120.647 120.400 0.215 0.000 2.412 227 D HA 0.276 4.955 4.640 0.064 0.000 0.224 227 D C 0.983 177.492 176.300 0.348 0.000 1.093 227 D CA -0.106 54.045 54.000 0.253 0.000 0.850 227 D CB 0.741 41.688 40.800 0.244 0.000 1.046 227 D HN 0.218 nan 8.370 nan 0.000 0.507 228 S N 1.857 117.693 115.700 0.226 0.000 2.493 228 S HA -0.175 4.334 4.470 0.064 0.000 0.243 228 S C 1.647 176.182 174.600 -0.107 0.000 0.991 228 S CA 1.004 59.210 58.200 0.011 0.000 0.957 228 S CB -0.387 62.801 63.200 -0.020 0.000 0.756 228 S HN 0.481 nan 8.310 nan 0.000 0.521 229 T N 1.410 115.896 114.554 -0.114 0.000 2.699 229 T HA -0.134 4.254 4.350 0.064 0.000 0.268 229 T C 1.225 175.743 174.700 -0.304 0.000 1.036 229 T CA 1.939 63.887 62.100 -0.254 0.000 1.147 229 T CB -0.581 68.034 68.868 -0.422 0.000 0.862 229 T HN 0.621 nan 8.240 nan 0.000 0.446 230 Y N 0.496 120.768 120.300 -0.046 0.000 2.293 230 Y HA 0.096 4.685 4.550 0.066 0.000 0.291 230 Y C 2.105 177.904 175.900 -0.169 0.000 1.137 230 Y CA 0.044 58.091 58.100 -0.088 0.000 1.202 230 Y CB -0.605 37.798 38.460 -0.095 0.000 0.990 230 Y HN 0.112 nan 8.280 nan 0.000 0.537 231 L N 0.254 121.334 121.223 -0.238 0.000 2.056 231 L HA -0.171 4.207 4.340 0.064 0.000 0.207 231 L C 1.634 178.354 176.870 -0.250 0.000 1.078 231 L CA 1.875 56.448 54.840 -0.445 0.000 0.749 231 L CB -0.756 40.733 42.059 -0.949 0.000 0.901 231 L HN 0.041 nan 8.230 nan 0.000 0.433 232 D N -0.139 120.134 120.400 -0.212 0.000 2.104 232 D HA -0.195 4.483 4.640 0.064 0.000 0.194 232 D C 2.162 178.359 176.300 -0.173 0.000 0.994 232 D CA 1.393 55.292 54.000 -0.168 0.000 0.830 232 D CB -0.078 40.634 40.800 -0.147 0.000 0.959 232 D HN 0.374 nan 8.370 nan 0.000 0.452 233 K N 0.545 120.864 120.400 -0.136 0.000 2.057 233 K HA -0.069 4.289 4.320 0.064 0.000 0.207 233 K C 2.156 178.595 176.600 -0.268 0.000 1.049 233 K CA 1.168 57.354 56.287 -0.167 0.000 0.931 233 K CB -0.133 32.461 32.500 0.156 0.000 0.714 233 K HN 0.039 nan 8.250 nan 0.000 0.440 234 A N 1.856 124.680 122.820 0.005 0.000 1.908 234 A HA -0.226 4.132 4.320 0.064 0.000 0.218 234 A C 1.889 179.480 177.584 0.013 0.000 1.181 234 A CA 1.619 53.748 52.037 0.153 0.000 0.627 234 A CB -0.394 18.648 19.000 0.070 0.000 0.818 234 A HN 0.317 nan 8.150 nan 0.000 0.445 235 E N 0.182 120.313 120.200 -0.116 0.000 2.204 235 E HA -0.130 4.258 4.350 0.064 0.000 0.194 235 E C 2.279 178.757 176.600 -0.203 0.000 0.989 235 E CA 1.187 57.518 56.400 -0.116 0.000 0.824 235 E CB -0.221 29.444 29.700 -0.057 0.000 0.756 235 E HN 0.804 nan 8.360 nan 0.000 0.477 236 S N 0.346 115.861 115.700 -0.309 0.000 2.423 236 S HA -0.165 4.343 4.470 0.064 0.000 0.231 236 S C 1.783 176.196 174.600 -0.312 0.000 1.014 236 S CA 0.723 58.716 58.200 -0.344 0.000 0.965 236 S CB -0.572 62.387 63.200 -0.402 0.000 0.785 236 S HN 0.363 nan 8.310 nan 0.000 0.495 237 Y N 1.291 121.563 120.300 -0.046 0.000 2.519 237 Y HA 0.186 4.775 4.550 0.065 0.000 0.287 237 Y C 2.477 178.110 175.900 -0.444 0.000 1.128 237 Y CA 0.031 58.107 58.100 -0.040 0.000 1.282 237 Y CB -0.418 38.243 38.460 0.336 0.000 1.027 237 Y HN 0.100 nan 8.280 nan 0.000 0.551 238 V N 1.234 120.773 119.914 -0.625 0.000 2.317 238 V HA -0.273 3.885 4.120 0.064 0.000 0.251 238 V C -0.484 175.205 176.094 -0.675 0.000 1.065 238 V CA 2.007 63.574 62.300 -1.221 0.000 1.049 238 V CB -1.662 29.617 31.823 -0.906 0.000 0.651 238 V HN 0.317 nan 8.190 nan 0.000 0.450 239 P HA -0.062 nan 4.420 nan 0.000 0.222 239 P C 1.134 178.279 177.300 -0.258 0.000 1.147 239 P CA 1.121 64.062 63.100 -0.264 0.000 0.790 239 P CB -0.104 31.468 31.700 -0.213 0.000 0.780 240 N N -2.420 116.065 118.700 -0.358 0.000 2.336 240 N HA -0.025 4.753 4.740 0.064 0.000 0.189 240 N C 0.201 175.594 175.510 -0.196 0.000 1.113 240 N CA 0.300 53.063 53.050 -0.478 0.000 0.858 240 N CB -0.083 37.633 38.487 -1.285 0.000 0.970 240 N HN 0.159 nan 8.380 nan 0.000 0.471 241 W N 1.965 123.114 121.300 -0.251 0.000 2.112 241 W HA 0.292 4.992 4.660 0.067 0.000 0.349 241 W C 1.350 177.701 176.519 -0.280 0.000 1.289 241 W CA -1.116 56.079 57.345 -0.250 0.000 1.256 241 W CB -0.271 29.021 29.460 -0.281 0.000 1.148 241 W HN -0.103 nan 8.180 nan 0.000 0.590 242 G N 2.151 110.879 108.800 -0.121 0.000 2.491 242 G HA2 0.272 4.270 3.960 0.064 0.000 0.238 242 G HA3 0.272 4.270 3.960 0.064 0.000 0.238 242 G C -0.298 174.524 174.900 -0.130 0.000 1.277 242 G CA -0.404 44.603 45.100 -0.155 0.000 0.851 242 G HN 0.346 nan 8.290 nan 0.000 0.573 243 K N 0.511 120.863 120.400 -0.080 0.000 2.280 243 K HA 0.332 4.690 4.320 0.064 0.000 0.234 243 K C -0.348 176.231 176.600 -0.035 0.000 1.028 243 K CA -0.892 55.376 56.287 -0.033 0.000 0.882 243 K CB 1.410 33.898 32.500 -0.020 0.000 1.194 243 K HN 0.317 nan 8.250 nan 0.000 0.458 244 E N 2.407 122.612 120.200 0.009 0.000 2.344 244 E HA -0.029 4.359 4.350 0.064 0.000 0.270 244 E C 1.178 177.762 176.600 -0.027 0.000 1.021 244 E CA 0.417 56.802 56.400 -0.025 0.000 0.887 244 E CB 1.084 30.812 29.700 0.046 0.000 0.997 244 E HN 0.735 nan 8.360 nan 0.000 0.429 245 Q N 3.080 122.846 119.800 -0.056 0.000 2.001 245 Q HA -0.352 4.026 4.340 0.064 0.000 0.222 245 Q C 1.795 177.783 176.000 -0.021 0.000 1.063 245 Q CA 3.396 59.173 55.803 -0.044 0.000 0.911 245 Q CB -1.569 27.141 28.738 -0.047 0.000 1.041 245 Q HN 0.717 nan 8.270 nan 0.000 0.433 246 Q N 0.592 120.388 119.800 -0.006 0.000 2.399 246 Q HA 0.499 4.877 4.340 0.064 0.000 0.307 246 Q C 0.729 176.739 176.000 0.016 0.000 0.933 246 Q CA 0.745 56.550 55.803 0.004 0.000 0.995 246 Q CB -0.584 28.159 28.738 0.008 0.000 1.191 246 Q HN 1.364 nan 8.270 nan 0.000 0.426 247 T N -6.590 107.975 114.554 0.018 0.000 2.671 247 T HA 0.634 5.023 4.350 0.064 0.000 0.300 247 T C -0.248 174.461 174.700 0.016 0.000 1.238 247 T CA 0.484 62.600 62.100 0.027 0.000 1.020 247 T CB 1.211 70.114 68.868 0.059 0.000 1.503 247 T HN 0.361 nan 8.240 nan 0.000 0.497 248 D N -0.083 120.326 120.400 0.015 0.000 2.593 248 D HA 0.588 5.266 4.640 0.064 0.000 0.241 248 D C 0.255 176.561 176.300 0.011 0.000 1.257 248 D CA -0.453 53.548 54.000 0.000 0.000 0.828 248 D CB -0.334 40.458 40.800 -0.013 0.000 1.049 248 D HN 0.676 nan 8.370 nan 0.000 0.490 249 I N 0.460 121.056 120.570 0.044 0.000 2.428 249 I HA 0.363 4.572 4.170 0.064 0.000 0.296 249 I C 0.459 176.642 176.117 0.109 0.000 0.985 249 I CA -0.918 60.427 61.300 0.075 0.000 1.260 249 I CB 2.196 40.263 38.000 0.112 0.000 1.389 249 I HN 0.111 nan 8.210 nan 0.000 0.484 250 I N 4.620 125.265 120.570 0.127 0.000 2.775 250 I HA -0.020 4.188 4.170 0.064 0.000 0.290 250 I C 1.038 177.295 176.117 0.233 0.000 1.203 250 I CA 0.146 61.544 61.300 0.164 0.000 1.433 250 I CB 0.529 38.687 38.000 0.263 0.000 1.354 250 I HN 0.689 nan 8.210 nan 0.000 0.579 251 A N 6.547 129.439 122.820 0.119 0.000 2.561 251 A HA 0.018 4.376 4.320 0.064 0.000 0.234 251 A C 0.081 177.913 177.584 0.414 0.000 1.055 251 A CA 0.559 52.692 52.037 0.159 0.000 0.756 251 A CB -0.260 18.761 19.000 0.036 0.000 0.986 251 A HN 0.885 nan 8.150 nan 0.000 0.505 252 Y N -1.133 119.301 120.300 0.223 0.000 2.729 252 Y HA 0.388 4.976 4.550 0.064 0.000 0.266 252 Y C 0.828 176.764 175.900 0.059 0.000 1.064 252 Y CA -0.271 58.004 58.100 0.293 0.000 1.251 252 Y CB 0.105 38.670 38.460 0.175 0.000 1.379 252 Y HN 0.508 nan 8.280 nan 0.000 0.569 253 K N 0.468 120.533 120.400 -0.559 0.000 2.417 253 K HA 0.074 4.433 4.320 0.064 0.000 0.196 253 K C 0.108 176.635 176.600 -0.121 0.000 1.023 253 K CA 0.003 55.725 56.287 -0.941 0.000 1.122 253 K CB 0.429 32.266 32.500 -1.106 0.000 0.850 253 K HN 0.441 nan 8.250 nan 0.000 0.521 254 W N 0.119 121.385 121.300 -0.058 0.000 2.987 254 W HA 0.461 5.157 4.660 0.060 0.000 0.585 254 W C -0.373 176.081 176.519 -0.108 0.000 1.338 254 W CA -0.329 57.008 57.345 -0.014 0.000 0.939 254 W CB 1.379 30.839 29.460 0.001 0.000 3.083 254 W HN -0.046 nan 8.180 nan 0.000 0.720 255 G N 0.818 109.438 108.800 -0.301 0.000 2.660 255 G HA2 0.335 4.334 3.960 0.064 0.000 0.290 255 G HA3 0.335 4.334 3.960 0.064 0.000 0.290 255 G C -1.408 173.308 174.900 -0.307 0.000 1.432 255 G CA -0.671 44.020 45.100 -0.681 0.000 0.807 255 G HN 0.275 nan 8.290 nan 0.000 0.485 259 D N 1.507 121.333 120.400 -0.958 0.000 2.346 259 D HA 0.039 4.717 4.640 0.064 0.000 0.206 259 D C -0.376 175.701 176.300 -0.372 0.000 1.001 259 D CA 1.139 54.682 54.000 -0.762 0.000 0.871 259 D CB 0.258 40.252 40.800 -1.343 0.000 0.943 259 D HN -0.005 nan 8.370 nan 0.000 0.518 260 D N -0.234 119.984 120.400 -0.303 0.000 2.386 260 D HA 0.062 4.740 4.640 0.064 0.000 0.247 260 D C 0.351 176.575 176.300 -0.126 0.000 1.336 260 D CA -0.410 53.502 54.000 -0.147 0.000 0.976 260 D CB 1.474 42.272 40.800 -0.002 0.000 1.257 260 D HN -0.069 nan 8.370 nan 0.000 0.570 261 V N 2.456 122.225 119.914 -0.241 0.000 3.444 261 V HA 0.163 4.322 4.120 0.064 0.000 0.308 261 V C 1.790 177.614 176.094 -0.449 0.000 1.371 261 V CA 0.199 62.246 62.300 -0.421 0.000 1.141 261 V CB -0.525 30.813 31.823 -0.809 0.000 1.037 261 V HN 0.637 nan 8.190 nan 0.000 0.433 262 H N -0.410 118.279 119.070 -0.635 0.000 2.491 262 H HA -0.134 4.460 4.556 0.064 0.000 0.290 262 H C 1.689 176.594 175.328 -0.704 0.000 1.050 262 H CA 1.864 57.281 56.048 -1.051 0.000 1.309 262 H CB -0.476 28.226 29.762 -1.767 0.000 1.392 262 H HN 0.503 nan 8.280 nan 0.000 0.554 263 Y N 1.506 121.379 120.300 -0.711 0.000 2.163 263 Y HA -0.044 4.543 4.550 0.063 0.000 0.288 263 Y C 3.182 178.986 175.900 -0.160 0.000 1.136 263 Y CA 1.260 59.099 58.100 -0.435 0.000 1.147 263 Y CB -0.537 37.717 38.460 -0.345 0.000 0.987 263 Y HN 0.336 nan 8.280 nan 0.000 0.509 264 G N -0.414 108.386 108.800 -0.001 0.000 2.418 264 G HA2 -0.218 3.781 3.960 0.064 0.000 0.217 264 G HA3 -0.218 3.781 3.960 0.064 0.000 0.217 264 G C 1.878 176.826 174.900 0.081 0.000 1.158 264 G CA 0.937 46.081 45.100 0.074 0.000 0.771 264 G HN 0.469 nan 8.290 nan 0.000 0.545 265 A N 1.712 124.589 122.820 0.095 0.000 1.877 265 A HA -0.075 4.283 4.320 0.064 0.000 0.216 265 A C 2.252 179.904 177.584 0.114 0.000 1.186 265 A CA 2.044 54.208 52.037 0.211 0.000 0.620 265 A CB -0.515 18.654 19.000 0.282 0.000 0.822 265 A HN 0.606 nan 8.150 nan 0.000 0.443 266 E N -0.255 120.044 120.200 0.165 0.000 2.150 266 E HA -0.167 4.222 4.350 0.064 0.000 0.193 266 E C 1.846 178.490 176.600 0.073 0.000 0.985 266 E CA 1.287 57.815 56.400 0.213 0.000 0.814 266 E CB -0.399 29.568 29.700 0.445 0.000 0.752 266 E HN 0.441 nan 8.360 nan 0.000 0.466 267 L N 1.522 122.785 121.223 0.067 0.000 2.027 267 L HA -0.053 4.325 4.340 0.064 0.000 0.206 267 L C 2.168 179.024 176.870 -0.024 0.000 1.074 267 L CA 1.567 56.450 54.840 0.072 0.000 0.745 267 L CB -0.854 41.319 42.059 0.191 0.000 0.898 267 L HN 0.221 nan 8.230 nan 0.000 0.433 268 L N -1.026 120.145 121.223 -0.087 0.000 2.093 268 L HA -0.198 4.180 4.340 0.064 0.000 0.208 268 L C 2.618 179.335 176.870 -0.254 0.000 1.085 268 L CA 0.999 55.708 54.840 -0.219 0.000 0.755 268 L CB -0.467 41.334 42.059 -0.430 0.000 0.904 268 L HN 0.291 nan 8.230 nan 0.000 0.435 269 L N -0.538 120.516 121.223 -0.282 0.000 2.131 269 L HA -0.184 4.195 4.340 0.064 0.000 0.210 269 L C 2.827 179.546 176.870 -0.252 0.000 1.092 269 L CA 0.969 55.552 54.840 -0.428 0.000 0.759 269 L CB -0.604 40.882 42.059 -0.956 0.000 0.903 269 L HN 0.249 nan 8.230 nan 0.000 0.435 270 A N 0.072 122.812 122.820 -0.133 0.000 1.898 270 A HA -0.190 4.168 4.320 0.064 0.000 0.216 270 A C 2.311 179.686 177.584 -0.348 0.000 1.181 270 A CA 1.432 53.459 52.037 -0.017 0.000 0.620 270 A CB -0.254 18.755 19.000 0.014 0.000 0.819 270 A HN 0.297 nan 8.150 nan 0.000 0.442 271 K N -0.519 119.488 120.400 -0.656 0.000 2.148 271 K HA 0.046 4.404 4.320 0.064 0.000 0.204 271 K C 1.652 178.182 176.600 -0.117 0.000 1.050 271 K CA 1.093 56.940 56.287 -0.733 0.000 0.942 271 K CB -0.263 31.833 32.500 -0.673 0.000 0.724 271 K HN 0.459 nan 8.250 nan 0.000 0.446 272 L N 0.396 121.570 121.223 -0.081 0.000 2.341 272 L HA -0.045 4.334 4.340 0.064 0.000 0.214 272 L C 2.278 179.196 176.870 0.081 0.000 1.115 272 L CA 1.060 55.919 54.840 0.032 0.000 0.820 272 L CB -0.094 41.970 42.059 0.009 0.000 0.944 272 L HN 0.305 nan 8.230 nan 0.000 0.452 273 T N -6.246 108.366 114.554 0.095 0.000 2.954 273 T HA 0.088 4.476 4.350 0.064 0.000 0.252 273 T C 1.056 175.884 174.700 0.213 0.000 0.983 273 T CA 0.347 62.533 62.100 0.143 0.000 0.941 273 T CB 0.111 69.079 68.868 0.167 0.000 1.141 273 T HN 0.137 nan 8.240 nan 0.000 0.500 274 N N 1.075 119.955 118.700 0.300 0.000 2.753 274 N HA -0.162 4.616 4.740 0.064 0.000 0.251 274 N C -0.775 174.915 175.510 0.300 0.000 1.097 274 N CA 0.710 54.003 53.050 0.406 0.000 0.786 274 N CB -1.551 37.141 38.487 0.342 0.000 1.137 274 N HN 0.666 nan 8.380 nan 0.000 0.566 275 K N 0.360 120.922 120.400 0.270 0.000 2.368 275 K HA 0.016 4.375 4.320 0.064 0.000 0.282 275 K C 1.165 177.822 176.600 0.094 0.000 1.035 275 K CA -0.255 56.109 56.287 0.129 0.000 0.973 275 K CB 0.842 33.355 32.500 0.022 0.000 0.957 275 K HN 0.160 nan 8.250 nan 0.000 0.474 276 Q N 2.529 122.354 119.800 0.041 0.000 2.152 276 Q HA -0.206 4.172 4.340 0.064 0.000 0.206 276 Q C 1.641 177.630 176.000 -0.018 0.000 0.985 276 Q CA 1.493 57.325 55.803 0.048 0.000 0.863 276 Q CB -0.166 28.584 28.738 0.020 0.000 0.904 276 Q HN 0.674 nan 8.270 nan 0.000 0.422 277 L N -0.624 120.485 121.223 -0.190 0.000 2.013 277 L HA -0.227 4.151 4.340 0.064 0.000 0.212 277 L C 1.678 178.431 176.870 -0.196 0.000 1.073 277 L CA 1.963 56.629 54.840 -0.291 0.000 0.753 277 L CB -0.775 40.950 42.059 -0.557 0.000 0.890 277 L HN 0.324 nan 8.230 nan 0.000 0.432 278 Y N -0.131 120.222 120.300 0.090 0.000 2.220 278 Y HA -0.091 4.498 4.550 0.065 0.000 0.291 278 Y C 2.482 178.469 175.900 0.145 0.000 1.129 278 Y CA 1.067 59.237 58.100 0.116 0.000 1.161 278 Y CB -0.824 37.694 38.460 0.096 0.000 0.997 278 Y HN 0.167 nan 8.280 nan 0.000 0.522 279 K N 0.157 120.757 120.400 0.333 0.000 2.032 279 K HA -0.192 4.166 4.320 0.064 0.000 0.209 279 K C 1.572 178.319 176.600 0.245 0.000 1.048 279 K CA 1.789 58.308 56.287 0.386 0.000 0.927 279 K CB -0.320 32.456 32.500 0.460 0.000 0.712 279 K HN 0.253 nan 8.250 nan 0.000 0.441 280 D N 0.495 120.995 120.400 0.166 0.000 2.104 280 D HA -0.113 4.565 4.640 0.064 0.000 0.194 280 D C 2.070 178.425 176.300 0.092 0.000 0.994 280 D CA 1.201 55.264 54.000 0.105 0.000 0.830 280 D CB -0.295 40.536 40.800 0.051 0.000 0.959 280 D HN 0.017 nan 8.370 nan 0.000 0.452 281 S N 0.454 116.229 115.700 0.125 0.000 2.353 281 S HA -0.167 4.342 4.470 0.064 0.000 0.222 281 S C 1.994 176.688 174.600 0.157 0.000 1.035 281 S CA 0.590 58.890 58.200 0.167 0.000 1.025 281 S CB -0.277 63.084 63.200 0.269 0.000 0.902 281 S HN 0.191 nan 8.310 nan 0.000 0.440 282 I N 1.946 122.576 120.570 0.100 0.000 2.394 282 I HA -0.116 4.092 4.170 0.064 0.000 0.251 282 I C 2.043 178.095 176.117 -0.107 0.000 1.136 282 I CA 1.411 62.690 61.300 -0.034 0.000 1.425 282 I CB -0.369 37.498 38.000 -0.223 0.000 1.079 282 I HN 0.254 nan 8.210 nan 0.000 0.425 283 E N -0.388 119.785 120.200 -0.045 0.000 2.208 283 E HA -0.230 4.158 4.350 0.064 0.000 0.193 283 E C 2.185 178.860 176.600 0.125 0.000 0.988 283 E CA 1.178 57.629 56.400 0.086 0.000 0.828 283 E CB -0.179 29.654 29.700 0.222 0.000 0.763 283 E HN 0.524 nan 8.360 nan 0.000 0.478 284 M N 1.098 120.741 119.600 0.072 0.000 2.132 284 M HA -0.175 4.343 4.480 0.064 0.000 0.263 284 M C 2.154 178.575 176.300 0.202 0.000 1.065 284 M CA 1.258 56.552 55.300 -0.011 0.000 1.122 284 M CB -0.043 32.403 32.600 -0.257 0.000 1.365 284 M HN 0.049 nan 8.290 nan 0.000 0.411 285 N N 0.336 119.211 118.700 0.292 0.000 2.080 285 N HA -0.158 4.621 4.740 0.064 0.000 0.189 285 N C 1.698 177.426 175.510 0.363 0.000 1.036 285 N CA 1.370 54.681 53.050 0.435 0.000 0.846 285 N CB -0.123 38.595 38.487 0.385 0.000 1.015 285 N HN 0.374 nan 8.380 nan 0.000 0.423 286 L N 0.742 122.021 121.223 0.094 0.000 2.083 286 L HA -0.144 4.234 4.340 0.064 0.000 0.209 286 L C 1.846 178.786 176.870 0.117 0.000 1.083 286 L CA 0.978 55.758 54.840 -0.099 0.000 0.752 286 L CB -0.468 41.233 42.059 -0.597 0.000 0.899 286 L HN 0.133 nan 8.230 nan 0.000 0.433 287 D N -0.164 120.389 120.400 0.254 0.000 2.117 287 D HA -0.211 4.468 4.640 0.064 0.000 0.198 287 D C 1.916 178.365 176.300 0.247 0.000 0.982 287 D CA 1.119 55.277 54.000 0.263 0.000 0.828 287 D CB -0.233 40.700 40.800 0.221 0.000 0.967 287 D HN 0.241 nan 8.370 nan 0.000 0.464 288 F N -0.525 119.541 119.950 0.193 0.000 2.161 288 F HA -0.187 4.378 4.527 0.062 0.000 0.300 288 F C 1.641 177.467 175.800 0.043 0.000 1.089 288 F CA 1.227 59.328 58.000 0.169 0.000 1.282 288 F CB -0.111 39.066 39.000 0.295 0.000 1.010 288 F HN -0.052 nan 8.300 nan 0.000 0.485 289 W N 0.558 121.805 121.300 -0.089 0.000 2.905 289 W HA 0.033 4.732 4.660 0.064 0.000 0.251 289 W C 2.225 178.576 176.519 -0.281 0.000 1.305 289 W CA 1.354 58.535 57.345 -0.273 0.000 1.465 289 W CB -0.262 28.978 29.460 -0.367 0.000 1.122 289 W HN 0.113 nan 8.180 nan 0.000 0.659 290 T N -5.770 108.774 114.554 -0.016 0.000 3.463 290 T HA 0.008 4.396 4.350 0.064 0.000 0.203 290 T C 1.726 176.441 174.700 0.025 0.000 0.955 290 T CA 1.196 63.308 62.100 0.020 0.000 1.230 290 T CB -0.569 68.310 68.868 0.019 0.000 1.392 290 T HN -0.087 nan 8.240 nan 0.000 0.361 291 T N -0.511 114.070 114.554 0.044 0.000 3.067 291 T HA 0.489 4.877 4.350 0.064 0.000 0.261 291 T C 1.305 176.010 174.700 0.007 0.000 1.110 291 T CA 0.523 62.631 62.100 0.014 0.000 1.113 291 T CB -0.857 68.031 68.868 0.034 0.000 0.917 291 T HN 1.605 nan 8.240 nan 0.000 0.499 292 G N -0.060 108.758 108.800 0.029 0.000 2.690 292 G HA2 0.152 4.150 3.960 0.064 0.000 0.686 292 G HA3 0.152 4.150 3.960 0.064 0.000 0.686 292 G C -1.027 173.943 174.900 0.117 0.000 1.277 292 G CA -0.498 44.630 45.100 0.046 0.000 0.799 292 G HN 1.117 nan 8.290 nan 0.000 0.613 293 V N 1.811 121.837 119.914 0.185 0.000 2.610 293 V HA 0.641 4.799 4.120 0.064 0.000 0.298 293 V C 0.152 176.338 176.094 0.153 0.000 1.067 293 V CA 0.212 62.603 62.300 0.153 0.000 0.894 293 V CB 1.176 33.077 31.823 0.131 0.000 1.015 293 V HN 1.751 nan 8.190 nan 0.000 0.432 294 N N 4.697 123.456 118.700 0.098 0.000 2.746 294 N HA -0.161 4.617 4.740 0.064 0.000 0.250 294 N C 0.937 176.511 175.510 0.108 0.000 1.055 294 N CA 1.733 54.837 53.050 0.089 0.000 0.699 294 N CB -1.310 37.226 38.487 0.081 0.000 0.919 294 N HN 1.947 nan 8.380 nan 0.000 0.548 295 G N -1.382 107.476 108.800 0.095 0.000 2.153 295 G HA2 -0.287 3.711 3.960 0.064 0.000 0.252 295 G HA3 -0.287 3.711 3.960 0.064 0.000 0.252 295 G C 0.112 175.086 174.900 0.124 0.000 0.994 295 G CA 1.195 46.349 45.100 0.090 0.000 0.698 295 G HN 1.435 nan 8.290 nan 0.000 0.521 296 T N -3.146 111.518 114.554 0.183 0.000 2.921 296 T HA 0.756 5.144 4.350 0.064 0.000 0.297 296 T C -0.731 174.122 174.700 0.255 0.000 1.013 296 T CA -0.434 61.831 62.100 0.274 0.000 0.990 296 T CB 2.810 71.924 68.868 0.409 0.000 1.023 296 T HN 0.842 nan 8.240 nan 0.000 0.447 297 R N 2.193 122.705 120.500 0.020 0.000 2.643 297 R HA 0.624 5.002 4.340 0.064 0.000 0.269 297 R C -1.126 174.673 176.300 -0.834 0.000 1.037 297 R CA -0.808 55.013 56.100 -0.465 0.000 0.894 297 R CB 2.447 32.629 30.300 -0.196 0.000 1.238 297 R HN 0.672 nan 8.270 nan 0.000 0.459 298 V N 2.640 121.645 119.914 -1.515 0.000 2.872 298 V HA 0.078 4.237 4.120 0.064 0.000 0.307 298 V C 0.258 176.097 176.094 -0.424 0.000 1.072 298 V CA 0.617 62.251 62.300 -1.110 0.000 1.148 298 V CB 1.494 32.424 31.823 -1.488 0.000 0.954 298 V HN 0.854 nan 8.190 nan 0.000 0.490 299 S N 5.208 120.758 115.700 -0.250 0.000 2.572 299 S HA 0.293 4.802 4.470 0.064 0.000 0.279 299 S C -0.936 173.629 174.600 -0.058 0.000 1.341 299 S CA 0.037 58.202 58.200 -0.059 0.000 1.043 299 S CB 0.098 63.311 63.200 0.023 0.000 0.887 299 S HN 0.604 nan 8.310 nan 0.000 0.516 300 Y N 1.548 121.799 120.300 -0.082 0.000 2.409 300 Y HA 0.350 4.939 4.550 0.066 0.000 0.343 300 Y C 0.912 176.770 175.900 -0.069 0.000 0.973 300 Y CA -0.574 57.497 58.100 -0.048 0.000 1.064 300 Y CB 1.923 40.366 38.460 -0.029 0.000 1.207 300 Y HN 0.861 nan 8.280 nan 0.000 0.452 301 T N 0.238 114.810 114.554 0.028 0.000 2.813 301 T HA 0.185 4.573 4.350 0.064 0.000 0.297 301 T C -1.987 172.753 174.700 0.066 0.000 1.036 301 T CA -1.574 60.506 62.100 -0.034 0.000 1.044 301 T CB 1.188 70.015 68.868 -0.069 0.000 0.993 301 T HN 0.371 nan 8.240 nan 0.000 0.535 302 P HA -0.012 nan 4.420 nan 0.000 0.219 302 P C 0.883 178.253 177.300 0.116 0.000 1.146 302 P CA 1.103 64.242 63.100 0.064 0.000 0.808 302 P CB 0.051 31.772 31.700 0.034 0.000 0.779 303 K N -1.691 118.814 120.400 0.174 0.000 2.437 303 K HA 0.281 4.639 4.320 0.064 0.000 0.198 303 K C 1.025 177.832 176.600 0.346 0.000 1.024 303 K CA 0.571 57.009 56.287 0.252 0.000 1.148 303 K CB -0.194 32.482 32.500 0.293 0.000 0.860 303 K HN 0.119 nan 8.250 nan 0.000 0.515 304 G N 1.416 110.388 108.800 0.285 0.000 2.179 304 G HA2 -0.223 3.775 3.960 0.064 0.000 0.220 304 G HA3 -0.223 3.775 3.960 0.064 0.000 0.220 304 G C -0.261 174.781 174.900 0.236 0.000 0.990 304 G CA -0.370 44.930 45.100 0.333 0.000 0.646 304 G HN 0.222 nan 8.290 nan 0.000 0.517 305 L N 1.978 123.116 121.223 -0.141 0.000 2.319 305 L HA 0.773 5.152 4.340 0.064 0.000 0.280 305 L C 0.803 177.410 176.870 -0.438 0.000 1.099 305 L CA -0.016 54.502 54.840 -0.536 0.000 0.828 305 L CB 0.760 42.143 42.059 -1.127 0.000 1.150 305 L HN 0.810 nan 8.230 nan 0.000 0.442 306 A N 5.592 128.082 122.820 -0.550 0.000 2.395 306 A HA 0.191 4.549 4.320 0.064 0.000 0.286 306 A C -0.995 176.407 177.584 -0.305 0.000 1.193 306 A CA -0.267 51.275 52.037 -0.825 0.000 0.852 306 A CB -0.605 18.233 19.000 -0.271 0.000 1.118 306 A HN 0.837 nan 8.150 nan 0.000 0.524 307 W N 4.047 125.033 121.300 -0.525 0.000 2.278 307 W HA 0.473 5.173 4.660 0.067 0.000 0.317 307 W C 0.373 176.670 176.519 -0.371 0.000 1.030 307 W CA -0.522 56.615 57.345 -0.348 0.000 1.334 307 W CB 1.391 30.683 29.460 -0.280 0.000 1.215 307 W HN 0.626 nan 8.180 nan 0.000 0.405 308 L N 5.943 126.822 121.223 -0.574 0.000 2.221 308 L HA 0.416 4.794 4.340 0.064 0.000 0.202 308 L C -0.341 176.153 176.870 -0.627 0.000 1.074 308 L CA 1.253 55.687 54.840 -0.677 0.000 0.795 308 L CB -0.291 41.250 42.059 -0.863 0.000 0.960 308 L HN 0.306 nan 8.230 nan 0.000 0.458 309 F N -1.992 117.268 119.950 -1.151 0.000 2.713 309 F HA 0.195 4.758 4.527 0.060 0.000 0.311 309 F C 0.906 176.084 175.800 -1.038 0.000 1.141 309 F CA -0.667 56.855 58.000 -0.798 0.000 0.939 309 F CB 0.774 39.596 39.000 -0.297 0.000 1.325 309 F HN -0.001 nan 8.300 nan 0.000 0.453 310 Q N 1.534 120.704 119.800 -1.051 0.000 2.077 310 Q HA -0.127 4.251 4.340 0.064 0.000 0.206 310 Q C -0.491 175.188 176.000 -0.535 0.000 0.989 310 Q CA 1.775 57.215 55.803 -0.605 0.000 0.853 310 Q CB -0.118 28.307 28.738 -0.522 0.000 0.907 310 Q HN 0.558 nan 8.270 nan 0.000 0.418 311 W N 0.114 121.039 121.300 -0.624 0.000 2.316 311 W HA 0.429 5.122 4.660 0.055 0.000 0.311 311 W C 0.899 177.409 176.519 -0.015 0.000 1.217 311 W CA 0.438 57.709 57.345 -0.123 0.000 1.199 311 W CB 1.093 30.649 29.460 0.159 0.000 1.202 311 W HN 0.365 nan 8.180 nan 0.000 0.528 312 G N 1.999 110.820 108.800 0.035 0.000 2.366 312 G HA2 -0.377 3.621 3.960 0.064 0.000 0.299 312 G HA3 -0.377 3.621 3.960 0.064 0.000 0.299 312 G C 1.137 175.865 174.900 -0.286 0.000 1.020 312 G CA 0.619 45.487 45.100 -0.386 0.000 1.026 312 G HN 0.722 nan 8.290 nan 0.000 0.512 313 S N -0.929 114.587 115.700 -0.306 0.000 2.370 313 S HA -0.087 4.421 4.470 0.064 0.000 0.226 313 S C 2.310 176.725 174.600 -0.308 0.000 1.033 313 S CA 1.416 59.379 58.200 -0.396 0.000 1.011 313 S CB -0.208 62.666 63.200 -0.543 0.000 0.852 313 S HN 0.525 nan 8.310 nan 0.000 0.457 314 L N 1.177 122.182 121.223 -0.362 0.000 2.093 314 L HA -0.011 4.367 4.340 0.064 0.000 0.208 314 L C 3.215 179.879 176.870 -0.342 0.000 1.085 314 L CA 1.272 55.893 54.840 -0.366 0.000 0.755 314 L CB -0.557 41.245 42.059 -0.428 0.000 0.904 314 L HN 0.356 nan 8.230 nan 0.000 0.435 315 R N -0.040 120.206 120.500 -0.423 0.000 2.083 315 R HA -0.210 4.168 4.340 0.064 0.000 0.237 315 R C 2.194 178.345 176.300 -0.249 0.000 1.137 315 R CA 1.843 57.730 56.100 -0.355 0.000 0.951 315 R CB -0.577 29.387 30.300 -0.560 0.000 0.851 315 R HN 0.445 nan 8.270 nan 0.000 0.434 316 H N 0.031 118.989 119.070 -0.186 0.000 2.357 316 H HA -0.020 4.578 4.556 0.070 0.000 0.301 316 H C 1.999 177.168 175.328 -0.264 0.000 1.082 316 H CA 1.614 57.551 56.048 -0.184 0.000 1.342 316 H CB -0.260 29.415 29.762 -0.145 0.000 1.389 316 H HN 0.410 nan 8.280 nan 0.000 0.511 317 A N 0.823 123.608 122.820 -0.060 0.000 1.877 317 A HA -0.176 4.182 4.320 0.064 0.000 0.216 317 A C 2.685 180.151 177.584 -0.197 0.000 1.186 317 A CA 2.551 54.522 52.037 -0.109 0.000 0.620 317 A CB -0.986 17.949 19.000 -0.107 0.000 0.822 317 A HN 0.587 nan 8.150 nan 0.000 0.443 318 T N -3.519 110.953 114.554 -0.137 0.000 2.915 318 T HA -0.088 4.301 4.350 0.064 0.000 0.269 318 T C 1.724 176.443 174.700 0.032 0.000 1.071 318 T CA 1.912 63.996 62.100 -0.028 0.000 1.132 318 T CB -0.773 68.138 68.868 0.072 0.000 0.878 318 T HN 0.318 nan 8.240 nan 0.000 0.479 319 T N 1.830 116.382 114.554 -0.003 0.000 2.812 319 T HA -0.045 4.343 4.350 0.064 0.000 0.264 319 T C 2.161 176.860 174.700 -0.001 0.000 1.042 319 T CA 0.925 63.073 62.100 0.079 0.000 1.140 319 T CB -0.248 68.678 68.868 0.097 0.000 0.870 319 T HN 0.288 nan 8.240 nan 0.000 0.445 320 Q N 0.914 120.573 119.800 -0.235 0.000 2.170 320 Q HA 0.067 4.445 4.340 0.064 0.000 0.203 320 Q C 2.674 178.690 176.000 0.026 0.000 0.976 320 Q CA 1.335 56.939 55.803 -0.331 0.000 0.858 320 Q CB -0.708 27.467 28.738 -0.939 0.000 0.907 320 Q HN 0.573 nan 8.270 nan 0.000 0.433 321 A N 0.582 123.393 122.820 -0.014 0.000 1.908 321 A HA -0.194 4.165 4.320 0.064 0.000 0.218 321 A C 1.920 179.569 177.584 0.108 0.000 1.181 321 A CA 1.373 53.394 52.037 -0.025 0.000 0.627 321 A CB -0.803 18.096 19.000 -0.169 0.000 0.818 321 A HN 0.361 nan 8.150 nan 0.000 0.445 322 F N 0.425 120.339 119.950 -0.060 0.000 2.075 322 F HA -0.140 4.430 4.527 0.071 0.000 0.297 322 F C 1.775 177.515 175.800 -0.100 0.000 1.113 322 F CA 1.632 59.576 58.000 -0.095 0.000 1.218 322 F CB -0.709 38.221 39.000 -0.117 0.000 0.984 322 F HN 0.128 nan 8.300 nan 0.000 0.472 323 L N 0.627 121.696 121.223 -0.257 0.000 2.042 323 L HA -0.145 4.233 4.340 0.064 0.000 0.210 323 L C 2.785 179.569 176.870 -0.143 0.000 1.076 323 L CA 1.970 56.623 54.840 -0.312 0.000 0.749 323 L CB -1.602 40.381 42.059 -0.126 0.000 0.893 323 L HN 0.250 nan 8.230 nan 0.000 0.432 324 A N -0.504 122.285 122.820 -0.051 0.000 1.908 324 A HA -0.136 4.222 4.320 0.064 0.000 0.218 324 A C 2.437 180.108 177.584 0.144 0.000 1.181 324 A CA 1.800 53.843 52.037 0.009 0.000 0.627 324 A CB -1.414 17.716 19.000 0.217 0.000 0.818 324 A HN 0.444 nan 8.150 nan 0.000 0.445 325 G N -0.652 108.215 108.800 0.112 0.000 2.418 325 G HA2 -0.103 3.896 3.960 0.064 0.000 0.217 325 G HA3 -0.103 3.896 3.960 0.064 0.000 0.217 325 G C 1.523 176.481 174.900 0.097 0.000 1.158 325 G CA 1.258 46.442 45.100 0.140 0.000 0.771 325 G HN 0.321 nan 8.290 nan 0.000 0.545 326 V N -0.300 119.575 119.914 -0.065 0.000 2.295 326 V HA -0.197 3.961 4.120 0.064 0.000 0.246 326 V C 2.278 178.466 176.094 0.157 0.000 1.049 326 V CA 1.833 64.107 62.300 -0.043 0.000 1.024 326 V CB -0.722 30.916 31.823 -0.307 0.000 0.648 326 V HN 0.484 nan 8.190 nan 0.000 0.447 327 Y N 1.010 121.358 120.300 0.080 0.000 2.224 327 Y HA -0.189 4.398 4.550 0.063 0.000 0.289 327 Y C 2.405 178.515 175.900 0.349 0.000 1.146 327 Y CA 1.420 59.652 58.100 0.220 0.000 1.182 327 Y CB -0.276 38.275 38.460 0.150 0.000 0.983 327 Y HN 0.184 nan 8.280 nan 0.000 0.524 328 A N 0.006 123.029 122.820 0.337 0.000 2.019 328 A HA -0.197 4.162 4.320 0.064 0.000 0.219 328 A C 1.948 179.627 177.584 0.158 0.000 1.164 328 A CA 1.889 54.110 52.037 0.307 0.000 0.644 328 A CB -0.525 18.689 19.000 0.357 0.000 0.805 328 A HN 0.635 nan 8.150 nan 0.000 0.449 329 E N -2.284 118.014 120.200 0.164 0.000 2.442 329 E HA -0.058 4.330 4.350 0.064 0.000 0.195 329 E C 0.014 176.707 176.600 0.154 0.000 1.030 329 E CA -0.428 56.056 56.400 0.140 0.000 0.869 329 E CB 0.066 29.860 29.700 0.157 0.000 0.857 329 E HN 0.730 nan 8.360 nan 0.000 0.505 330 W N 1.989 123.240 121.300 -0.082 0.000 2.266 330 W HA 0.128 4.827 4.660 0.065 0.000 0.317 330 W C 1.254 177.706 176.519 -0.111 0.000 1.310 330 W CA 0.378 57.663 57.345 -0.100 0.000 1.207 330 W CB 0.514 29.870 29.460 -0.172 0.000 1.199 330 W HN -0.020 nan 8.180 nan 0.000 0.544 331 E N 3.257 123.184 120.200 -0.456 0.000 2.209 331 E HA -0.128 4.261 4.350 0.064 0.000 0.196 331 E C 1.848 177.928 176.600 -0.866 0.000 0.993 331 E CA 1.657 57.740 56.400 -0.528 0.000 0.819 331 E CB -0.924 28.563 29.700 -0.355 0.000 0.745 331 E HN 0.796 nan 8.360 nan 0.000 0.477 332 G N -0.690 106.946 108.800 -1.940 0.000 2.572 332 G HA2 0.022 4.020 3.960 0.064 0.000 0.216 332 G HA3 0.022 4.020 3.960 0.064 0.000 0.216 332 G C 1.033 175.406 174.900 -0.877 0.000 1.133 332 G CA 0.572 44.523 45.100 -1.915 0.000 0.791 332 G HN 0.643 nan 8.290 nan 0.000 0.538 333 C N 2.184 121.149 119.300 -0.559 0.000 2.642 333 C HA 0.375 4.873 4.460 0.064 0.000 0.420 333 C C 1.234 176.198 174.990 -0.042 0.000 1.349 333 C CA -0.379 58.550 59.018 -0.149 0.000 1.821 333 C CB -0.634 26.993 27.740 -0.187 0.000 2.637 333 C HN 0.325 nan 8.230 nan 0.000 0.605 334 T N 10.015 124.636 114.554 0.110 0.000 2.792 334 T HA 0.057 4.445 4.350 0.064 0.000 0.286 334 T C -1.331 173.353 174.700 -0.026 0.000 0.970 334 T CA 0.009 62.131 62.100 0.038 0.000 1.187 334 T CB 0.578 69.491 68.868 0.076 0.000 0.915 334 T HN 0.693 nan 8.240 nan 0.000 0.529 335 P HA -0.182 nan 4.420 nan 0.000 0.218 335 P C 1.640 178.902 177.300 -0.064 0.000 1.154 335 P CA 1.188 64.251 63.100 -0.061 0.000 0.872 335 P CB -0.004 31.662 31.700 -0.056 0.000 0.790 336 S N -1.691 113.973 115.700 -0.059 0.000 2.603 336 S HA -0.005 4.503 4.470 0.064 0.000 0.229 336 S C 1.345 175.875 174.600 -0.115 0.000 0.972 336 S CA 0.703 58.864 58.200 -0.066 0.000 0.935 336 S CB -0.688 62.485 63.200 -0.045 0.000 0.769 336 S HN 0.261 nan 8.310 nan 0.000 0.536 337 K N 0.360 120.647 120.400 -0.188 0.000 2.373 337 K HA 0.293 4.651 4.320 0.064 0.000 0.200 337 K C 1.390 177.690 176.600 -0.500 0.000 1.054 337 K CA 0.181 56.209 56.287 -0.431 0.000 1.065 337 K CB 0.233 32.342 32.500 -0.651 0.000 0.886 337 K HN 0.165 nan 8.250 nan 0.000 0.546 338 V N 1.959 121.750 119.914 -0.205 0.000 2.252 338 V HA -0.325 3.833 4.120 0.064 0.000 0.249 338 V C 2.507 178.606 176.094 0.007 0.000 1.056 338 V CA 2.564 64.835 62.300 -0.048 0.000 1.022 338 V CB -0.664 31.151 31.823 -0.014 0.000 0.641 338 V HN 0.455 nan 8.190 nan 0.000 0.445 339 S N -0.437 115.252 115.700 -0.019 0.000 2.383 339 S HA -0.152 4.357 4.470 0.064 0.000 0.227 339 S C 1.945 176.585 174.600 0.067 0.000 1.026 339 S CA 1.602 59.816 58.200 0.024 0.000 0.981 339 S CB -0.537 62.666 63.200 0.006 0.000 0.818 339 S HN 0.299 nan 8.310 nan 0.000 0.472 340 V N 0.882 120.803 119.914 0.012 0.000 2.343 340 V HA -0.144 4.014 4.120 0.064 0.000 0.247 340 V C 2.468 178.740 176.094 0.296 0.000 1.051 340 V CA 1.770 64.122 62.300 0.086 0.000 1.036 340 V CB -1.030 30.782 31.823 -0.019 0.000 0.654 340 V HN 0.475 nan 8.190 nan 0.000 0.451 341 Y N 0.826 121.232 120.300 0.178 0.000 2.200 341 Y HA -0.132 4.457 4.550 0.065 0.000 0.290 341 Y C 2.438 178.507 175.900 0.280 0.000 1.137 341 Y CA 0.840 59.083 58.100 0.240 0.000 1.163 341 Y CB -0.890 37.710 38.460 0.234 0.000 0.988 341 Y HN 0.276 nan 8.280 nan 0.000 0.518 342 K N -0.191 120.426 120.400 0.362 0.000 2.148 342 K HA -0.142 4.216 4.320 0.064 0.000 0.204 342 K C 1.528 178.274 176.600 0.244 0.000 1.050 342 K CA 1.367 57.815 56.287 0.267 0.000 0.942 342 K CB -0.128 32.457 32.500 0.142 0.000 0.724 342 K HN 0.203 nan 8.250 nan 0.000 0.446 343 D N 0.470 121.016 120.400 0.243 0.000 2.144 343 D HA -0.153 4.525 4.640 0.064 0.000 0.200 343 D C 1.580 178.050 176.300 0.284 0.000 0.978 343 D CA 0.842 54.976 54.000 0.223 0.000 0.833 343 D CB -0.170 40.747 40.800 0.195 0.000 0.961 343 D HN 0.077 nan 8.370 nan 0.000 0.470 344 F N 1.430 121.502 119.950 0.204 0.000 2.113 344 F HA -0.136 4.430 4.527 0.064 0.000 0.297 344 F C 2.084 177.992 175.800 0.181 0.000 1.103 344 F CA 0.742 58.873 58.000 0.219 0.000 1.248 344 F CB -0.486 38.667 39.000 0.255 0.000 0.999 344 F HN -0.080 nan 8.300 nan 0.000 0.475 345 L N 1.231 122.555 121.223 0.168 0.000 1.990 345 L HA -0.243 4.136 4.340 0.064 0.000 0.213 345 L C 2.438 179.301 176.870 -0.012 0.000 1.072 345 L CA 2.559 57.414 54.840 0.025 0.000 0.755 345 L CB -1.171 40.978 42.059 0.150 0.000 0.889 345 L HN 0.286 nan 8.230 nan 0.000 0.432 346 K N -0.704 119.741 120.400 0.075 0.000 2.057 346 K HA -0.158 4.201 4.320 0.064 0.000 0.206 346 K C 2.220 178.889 176.600 0.116 0.000 1.050 346 K CA 1.506 57.850 56.287 0.095 0.000 0.935 346 K CB -0.245 32.340 32.500 0.142 0.000 0.715 346 K HN 0.657 nan 8.250 nan 0.000 0.439 347 S N 0.527 116.292 115.700 0.108 0.000 2.368 347 S HA -0.178 4.330 4.470 0.064 0.000 0.225 347 S C 1.948 176.601 174.600 0.089 0.000 1.030 347 S CA 0.876 59.158 58.200 0.136 0.000 0.999 347 S CB -0.333 62.978 63.200 0.184 0.000 0.844 347 S HN 0.318 nan 8.310 nan 0.000 0.459 348 Q N 0.831 120.579 119.800 -0.087 0.000 2.083 348 Q HA 0.140 4.518 4.340 0.064 0.000 0.198 348 Q C 2.386 178.391 176.000 0.009 0.000 0.969 348 Q CA 0.823 56.547 55.803 -0.132 0.000 0.838 348 Q CB -0.568 27.899 28.738 -0.451 0.000 0.900 348 Q HN 0.493 nan 8.270 nan 0.000 0.436 349 I N 1.583 122.173 120.570 0.033 0.000 2.252 349 I HA -0.213 3.995 4.170 0.064 0.000 0.245 349 I C 1.425 177.632 176.117 0.150 0.000 1.102 349 I CA 1.244 62.631 61.300 0.145 0.000 1.385 349 I CB -0.977 37.100 38.000 0.129 0.000 1.064 349 I HN 0.129 nan 8.210 nan 0.000 0.414 350 D N -0.292 120.191 120.400 0.138 0.000 2.178 350 D HA -0.229 4.449 4.640 0.064 0.000 0.201 350 D C 2.052 178.307 176.300 -0.075 0.000 0.980 350 D CA 0.967 54.966 54.000 -0.001 0.000 0.842 350 D CB -0.329 40.594 40.800 0.204 0.000 0.948 350 D HN 0.335 nan 8.370 nan 0.000 0.472 351 Y N 1.407 121.696 120.300 -0.018 0.000 2.145 351 Y HA -0.153 4.434 4.550 0.061 0.000 0.286 351 Y C 2.263 178.200 175.900 0.061 0.000 1.145 351 Y CA 1.652 59.764 58.100 0.021 0.000 1.148 351 Y CB -0.385 38.080 38.460 0.008 0.000 0.981 351 Y HN -0.045 nan 8.280 nan 0.000 0.507 352 A N 0.039 123.003 122.820 0.240 0.000 1.933 352 A HA -0.143 4.215 4.320 0.064 0.000 0.218 352 A C 2.205 179.873 177.584 0.139 0.000 1.175 352 A CA 1.887 54.031 52.037 0.179 0.000 0.628 352 A CB -1.014 17.999 19.000 0.021 0.000 0.814 352 A HN 0.542 nan 8.150 nan 0.000 0.444 353 L N -2.450 118.768 121.223 -0.009 0.000 2.270 353 L HA 0.188 4.566 4.340 0.064 0.000 0.210 353 L C 1.725 178.452 176.870 -0.237 0.000 1.104 353 L CA 0.877 55.663 54.840 -0.090 0.000 0.804 353 L CB -0.029 41.919 42.059 -0.185 0.000 0.937 353 L HN 0.584 nan 8.230 nan 0.000 0.450 354 G N -1.236 107.314 108.800 -0.417 0.000 4.199 354 G HA2 -0.169 3.830 3.960 0.064 0.000 0.220 354 G HA3 -0.169 3.830 3.960 0.064 0.000 0.220 354 G C 0.949 175.796 174.900 -0.088 0.000 0.841 354 G CA 0.311 45.272 45.100 -0.230 0.000 0.973 354 G HN 0.193 nan 8.290 nan 0.000 0.743 355 S N 0.414 116.022 115.700 -0.153 0.000 2.442 355 S HA -0.110 4.398 4.470 0.064 0.000 0.236 355 S C 2.239 176.821 174.600 -0.029 0.000 1.007 355 S CA 2.285 60.513 58.200 0.046 0.000 0.965 355 S CB -0.536 62.716 63.200 0.088 0.000 0.773 355 S HN 1.030 nan 8.310 nan 0.000 0.504 356 T N -3.263 111.185 114.554 -0.178 0.000 3.100 356 T HA 0.508 4.896 4.350 0.064 0.000 0.253 356 T C 1.529 176.179 174.700 -0.083 0.000 1.118 356 T CA 0.731 62.745 62.100 -0.144 0.000 1.058 356 T CB -0.045 68.689 68.868 -0.224 0.000 0.953 356 T HN 1.153 nan 8.240 nan 0.000 0.515 357 G N 1.548 110.304 108.800 -0.074 0.000 2.211 357 G HA2 -0.099 3.900 3.960 0.064 0.000 0.201 357 G HA3 -0.099 3.900 3.960 0.064 0.000 0.201 357 G C 0.013 174.853 174.900 -0.100 0.000 0.997 357 G CA -0.217 44.851 45.100 -0.054 0.000 0.652 357 G HN 0.973 nan 8.290 nan 0.000 0.500 358 R N -0.465 119.917 120.500 -0.196 0.000 2.680 358 R HA 0.794 5.172 4.340 0.064 0.000 0.269 358 R C -0.503 175.547 176.300 -0.418 0.000 1.026 358 R CA -0.052 55.882 56.100 -0.277 0.000 0.889 358 R CB 0.787 30.895 30.300 -0.320 0.000 1.241 358 R HN 0.660 nan 8.270 nan 0.000 0.463 359 S N 0.713 116.218 115.700 -0.326 0.000 2.586 359 S HA 0.426 4.935 4.470 0.064 0.000 0.274 359 S C -0.460 173.859 174.600 -0.467 0.000 1.281 359 S CA -0.709 57.345 58.200 -0.243 0.000 1.035 359 S CB 0.222 63.435 63.200 0.021 0.000 0.962 359 S HN 0.539 nan 8.310 nan 0.000 0.512 360 F N 2.770 122.649 119.950 -0.118 0.000 2.639 360 F HA 0.340 4.903 4.527 0.059 0.000 0.302 360 F C 0.024 175.749 175.800 -0.125 0.000 1.097 360 F CA -0.319 57.563 58.000 -0.197 0.000 1.294 360 F CB 0.843 39.683 39.000 -0.266 0.000 1.027 360 F HN 0.256 nan 8.300 nan 0.000 0.550 361 V N 1.451 121.414 119.914 0.082 0.000 2.370 361 V HA 0.230 4.388 4.120 0.064 0.000 0.283 361 V C 0.288 176.452 176.094 0.116 0.000 1.023 361 V CA -1.217 61.139 62.300 0.094 0.000 0.857 361 V CB 1.436 33.340 31.823 0.135 0.000 0.985 361 V HN -0.187 nan 8.190 nan 0.000 0.443 362 V N 4.694 124.646 119.914 0.064 0.000 2.694 362 V HA 0.293 4.451 4.120 0.064 0.000 0.306 362 V C 1.516 177.671 176.094 0.102 0.000 1.054 362 V CA 1.451 63.773 62.300 0.036 0.000 1.161 362 V CB 0.445 32.259 31.823 -0.016 0.000 0.916 362 V HN 1.319 nan 8.190 nan 0.000 0.490 363 G N 3.574 112.403 108.800 0.047 0.000 2.179 363 G HA2 -0.305 3.693 3.960 0.064 0.000 0.257 363 G HA3 -0.305 3.693 3.960 0.064 0.000 0.257 363 G C -0.372 174.747 174.900 0.364 0.000 1.010 363 G CA 0.806 45.992 45.100 0.144 0.000 0.736 363 G HN 1.211 nan 8.290 nan 0.000 0.513 364 Y N -0.463 119.903 120.300 0.110 0.000 2.504 364 Y HA 0.520 5.108 4.550 0.065 0.000 0.344 364 Y C 0.835 176.752 175.900 0.029 0.000 1.023 364 Y CA 0.582 58.728 58.100 0.077 0.000 1.020 364 Y CB 1.466 39.975 38.460 0.080 0.000 1.282 364 Y HN 1.513 nan 8.280 nan 0.000 0.454 365 G N 1.945 110.277 108.800 -0.780 0.000 2.601 365 G HA2 -0.218 3.780 3.960 0.064 0.000 0.261 365 G HA3 -0.218 3.780 3.960 0.064 0.000 0.261 365 G C -1.295 173.483 174.900 -0.202 0.000 1.289 365 G CA -0.427 44.359 45.100 -0.523 0.000 0.920 365 G HN 1.029 nan 8.290 nan 0.000 0.571 366 V N 2.021 121.859 119.914 -0.127 0.000 2.488 366 V HA 0.342 4.500 4.120 0.064 0.000 0.277 366 V C 1.332 177.367 176.094 -0.098 0.000 1.046 366 V CA 1.026 63.271 62.300 -0.092 0.000 0.986 366 V CB 0.791 32.576 31.823 -0.063 0.000 0.989 366 V HN 1.219 nan 8.190 nan 0.000 0.475 367 N N 3.262 121.912 118.700 -0.083 0.000 2.705 367 N HA -0.121 4.658 4.740 0.064 0.000 0.255 367 N C -2.108 173.341 175.510 -0.103 0.000 1.008 367 N CA -0.242 52.758 53.050 -0.082 0.000 0.742 367 N CB 0.080 38.516 38.487 -0.085 0.000 0.906 367 N HN 0.542 nan 8.380 nan 0.000 0.541 368 P HA 0.206 nan 4.420 nan 0.000 0.272 368 P C -2.654 174.609 177.300 -0.060 0.000 1.240 368 P CA -0.871 62.186 63.100 -0.073 0.000 0.791 368 P CB 0.072 31.765 31.700 -0.011 0.000 0.978 369 P HA 0.078 nan 4.420 nan 0.000 0.264 369 P C 0.668 177.917 177.300 -0.085 0.000 1.193 369 P CA 0.430 63.548 63.100 0.030 0.000 0.763 369 P CB 0.149 31.921 31.700 0.121 0.000 0.810 370 Q N 1.192 120.890 119.800 -0.171 0.000 2.352 370 Q HA 0.051 4.430 4.340 0.064 0.000 0.212 370 Q C 0.162 175.624 176.000 -0.895 0.000 0.888 370 Q CA 0.950 56.476 55.803 -0.462 0.000 0.934 370 Q CB 0.366 28.784 28.738 -0.533 0.000 1.093 370 Q HN 0.651 nan 8.270 nan 0.000 0.523 371 H N 0.503 119.358 119.070 -0.358 0.000 2.624 371 H HA 0.267 4.861 4.556 0.063 0.000 0.233 371 H C -2.277 172.914 175.328 -0.228 0.000 1.376 371 H CA -1.683 54.022 56.048 -0.573 0.000 1.137 371 H CB 0.886 30.503 29.762 -0.241 0.000 1.867 371 H HN 0.078 nan 8.280 nan 0.000 0.547 372 P HA -0.082 nan 4.420 nan 0.000 0.269 372 P C 0.180 177.754 177.300 0.457 0.000 1.209 372 P CA 0.077 63.321 63.100 0.240 0.000 0.776 372 P CB 1.026 32.847 31.700 0.203 0.000 0.876 373 H N 2.839 122.121 119.070 0.353 0.000 3.291 373 H HA 0.095 4.687 4.556 0.060 0.000 0.256 373 H C -0.422 175.190 175.328 0.474 0.000 1.315 373 H CA 0.692 56.992 56.048 0.419 0.000 1.521 373 H CB -1.004 28.963 29.762 0.342 0.000 1.621 373 H HN 0.327 nan 8.280 nan 0.000 0.498 374 H N 4.550 123.727 119.070 0.178 0.000 3.149 374 H HA 0.164 4.689 4.556 -0.052 0.000 0.334 374 H C 0.479 175.659 175.328 -0.246 0.000 1.000 374 H CA -0.564 55.482 56.048 -0.004 0.000 1.415 374 H CB 0.841 30.697 29.762 0.157 0.000 1.819 374 H HN 0.692 nan 8.280 nan 0.000 0.486 375 R N 1.233 121.200 120.500 -0.888 0.000 2.070 375 R HA -0.097 4.281 4.340 0.064 0.000 0.233 375 R C 1.527 177.559 176.300 -0.446 0.000 1.137 375 R CA 2.333 57.754 56.100 -1.133 0.000 0.945 375 R CB -0.029 29.509 30.300 -1.269 0.000 0.845 375 R HN 0.453 nan 8.270 nan 0.000 0.430 376 T N 0.644 115.111 114.554 -0.145 0.000 2.821 376 T HA -0.062 4.326 4.350 0.064 0.000 0.267 376 T C 1.897 176.780 174.700 0.304 0.000 1.046 376 T CA 1.220 63.425 62.100 0.175 0.000 1.139 376 T CB -0.172 68.898 68.868 0.337 0.000 0.871 376 T HN 0.371 nan 8.240 nan 0.000 0.454 377 A N 1.000 124.092 122.820 0.453 0.000 1.930 377 A HA -0.147 4.211 4.320 0.064 0.000 0.217 377 A C 2.068 179.520 177.584 -0.221 0.000 1.175 377 A CA 1.650 53.704 52.037 0.029 0.000 0.627 377 A CB -0.893 18.092 19.000 -0.026 0.000 0.815 377 A HN 0.736 nan 8.150 nan 0.000 0.443 378 H N -0.670 118.111 119.070 -0.482 0.000 2.299 378 H HA 0.053 4.644 4.556 0.058 0.000 0.302 378 H C 1.416 176.485 175.328 -0.431 0.000 1.078 378 H CA 1.145 56.738 56.048 -0.757 0.000 1.323 378 H CB -0.243 29.235 29.762 -0.473 0.000 1.381 378 H HN 0.637 nan 8.280 nan 0.000 0.498 379 G N 1.120 109.654 108.800 -0.444 0.000 2.248 379 G HA2 -0.274 3.724 3.960 0.064 0.000 0.263 379 G HA3 -0.274 3.724 3.960 0.064 0.000 0.263 379 G C 0.017 174.635 174.900 -0.470 0.000 1.082 379 G CA 0.714 45.567 45.100 -0.411 0.000 0.863 379 G HN 0.621 nan 8.290 nan 0.000 0.495 380 S N -0.758 114.562 115.700 -0.633 0.000 2.564 380 S HA 0.424 4.932 4.470 0.064 0.000 0.278 380 S C 1.156 175.642 174.600 -0.191 0.000 1.333 380 S CA 0.703 58.586 58.200 -0.529 0.000 1.048 380 S CB 0.170 63.211 63.200 -0.265 0.000 0.900 380 S HN 1.213 nan 8.310 nan 0.000 0.505 381 W N 2.537 123.730 121.300 -0.178 0.000 3.005 381 W HA 0.340 5.036 4.660 0.059 0.000 0.374 381 W C 0.798 177.293 176.519 -0.041 0.000 1.076 381 W CA 0.086 57.380 57.345 -0.085 0.000 1.794 381 W CB -0.721 28.707 29.460 -0.054 0.000 1.113 381 W HN 0.660 nan 8.180 nan 0.000 0.584 382 T N -3.292 111.112 114.554 -0.251 0.000 3.231 382 T HA 0.109 4.497 4.350 0.064 0.000 0.292 382 T C 0.271 174.913 174.700 -0.096 0.000 1.001 382 T CA 0.219 62.222 62.100 -0.162 0.000 0.920 382 T CB -0.398 68.287 68.868 -0.305 0.000 1.140 382 T HN 0.033 nan 8.240 nan 0.000 0.525 383 D N 1.583 121.922 120.400 -0.102 0.000 2.697 383 D HA -0.163 4.516 4.640 0.064 0.000 0.238 383 D C -0.633 175.639 176.300 -0.045 0.000 1.152 383 D CA 0.982 54.926 54.000 -0.093 0.000 0.666 383 D CB -1.264 39.550 40.800 0.023 0.000 1.037 383 D HN 0.776 nan 8.370 nan 0.000 0.423 384 Q N 0.085 119.850 119.800 -0.059 0.000 2.271 384 Q HA 0.381 4.759 4.340 0.064 0.000 0.268 384 Q C 1.142 177.028 176.000 -0.189 0.000 1.021 384 Q CA -0.675 55.045 55.803 -0.138 0.000 0.802 384 Q CB 1.539 30.174 28.738 -0.172 0.000 1.282 384 Q HN 0.154 nan 8.270 nan 0.000 0.431 385 M N 0.219 119.502 119.600 -0.528 0.000 2.374 385 M HA -0.089 4.429 4.480 0.064 0.000 0.264 385 M C 1.641 177.681 176.300 -0.432 0.000 1.067 385 M CA 1.540 56.308 55.300 -0.887 0.000 1.103 385 M CB -0.094 31.861 32.600 -1.075 0.000 1.402 385 M HN 0.704 nan 8.290 nan 0.000 0.444 386 T N -3.892 110.498 114.554 -0.274 0.000 3.107 386 T HA 0.112 4.500 4.350 0.064 0.000 0.249 386 T C 0.606 175.230 174.700 -0.127 0.000 1.096 386 T CA -0.103 61.880 62.100 -0.195 0.000 1.012 386 T CB 0.146 68.912 68.868 -0.171 0.000 0.977 386 T HN 0.119 nan 8.240 nan 0.000 0.527 387 S N 2.566 118.199 115.700 -0.111 0.000 2.619 387 S HA 0.549 5.058 4.470 0.064 0.000 0.280 387 S C -2.946 171.402 174.600 -0.419 0.000 1.150 387 S CA -1.549 56.510 58.200 -0.235 0.000 0.978 387 S CB 1.826 64.829 63.200 -0.328 0.000 1.041 387 S HN 0.051 nan 8.310 nan 0.000 0.485 388 P HA 0.145 nan 4.420 nan 0.000 0.273 388 P C 0.719 177.944 177.300 -0.124 0.000 1.250 388 P CA -0.112 62.755 63.100 -0.389 0.000 0.793 388 P CB 0.148 31.426 31.700 -0.703 0.000 1.011 389 T N -3.244 111.289 114.554 -0.036 0.000 3.148 389 T HA 0.102 4.490 4.350 0.064 0.000 0.253 389 T C 0.491 175.358 174.700 0.278 0.000 1.134 389 T CA 0.320 62.479 62.100 0.098 0.000 1.051 389 T CB -1.161 67.780 68.868 0.122 0.000 0.959 389 T HN 0.536 nan 8.240 nan 0.000 0.525 390 Y N -1.641 118.805 120.300 0.244 0.000 2.609 390 Y HA 0.734 5.323 4.550 0.064 0.000 0.342 390 Y C -0.684 175.426 175.900 0.350 0.000 1.058 390 Y CA -2.166 56.095 58.100 0.269 0.000 1.055 390 Y CB 0.516 39.055 38.460 0.132 0.000 1.292 390 Y HN -0.114 nan 8.280 nan 0.000 0.476 391 H N 1.614 120.763 119.070 0.131 0.000 2.690 391 H HA 0.414 5.005 4.556 0.058 0.000 0.314 391 H C 0.622 175.929 175.328 -0.036 0.000 1.069 391 H CA -0.484 55.586 56.048 0.035 0.000 1.436 391 H CB 1.340 31.073 29.762 -0.048 0.000 1.462 391 H HN 0.662 nan 8.280 nan 0.000 0.511 392 R N 2.039 122.382 120.500 -0.262 0.000 2.235 392 R HA 0.009 4.387 4.340 0.064 0.000 0.213 392 R C -0.153 175.746 176.300 -0.669 0.000 1.059 392 R CA 0.670 56.535 56.100 -0.391 0.000 0.997 392 R CB 0.206 30.069 30.300 -0.728 0.000 0.884 392 R HN 0.583 nan 8.270 nan 0.000 0.462 393 H N -0.985 117.839 119.070 -0.410 0.000 2.747 393 H HA 0.258 4.853 4.556 0.064 0.000 0.371 393 H C -0.549 174.394 175.328 -0.640 0.000 1.161 393 H CA -0.660 54.898 56.048 -0.816 0.000 1.167 393 H CB 1.981 30.629 29.762 -1.857 0.000 1.732 393 H HN -0.244 nan 8.280 nan 0.000 0.544 394 T N 2.548 116.781 114.554 -0.536 0.000 2.753 394 T HA 0.235 4.623 4.350 0.064 0.000 0.297 394 T C 0.881 175.228 174.700 -0.587 0.000 0.981 394 T CA -0.473 61.311 62.100 -0.527 0.000 0.956 394 T CB 0.002 68.456 68.868 -0.689 0.000 0.936 394 T HN 0.400 nan 8.240 nan 0.000 0.463 395 I N 5.237 125.577 120.570 -0.384 0.000 2.204 395 I HA 0.232 4.440 4.170 0.064 0.000 0.291 395 I C -0.506 175.632 176.117 0.035 0.000 1.153 395 I CA -0.678 60.477 61.300 -0.241 0.000 1.546 395 I CB -0.388 37.545 38.000 -0.111 0.000 1.490 395 I HN 0.564 nan 8.210 nan 0.000 0.697 396 Y N 4.811 125.263 120.300 0.253 0.000 2.904 396 Y HA 0.113 4.697 4.550 0.057 0.000 0.336 396 Y C 1.716 177.849 175.900 0.388 0.000 1.263 396 Y CA 1.319 59.654 58.100 0.391 0.000 1.547 396 Y CB 0.167 38.971 38.460 0.573 0.000 1.272 396 Y HN 0.735 nan 8.280 nan 0.000 0.596 397 G N 0.993 110.023 108.800 0.384 0.000 2.225 397 G HA2 -0.255 3.744 3.960 0.064 0.000 0.254 397 G HA3 -0.255 3.744 3.960 0.064 0.000 0.254 397 G C 0.354 175.257 174.900 0.006 0.000 0.988 397 G CA -0.178 45.058 45.100 0.227 0.000 0.625 397 G HN 1.156 nan 8.290 nan 0.000 0.527 398 A N 0.298 123.017 122.820 -0.167 0.000 2.522 398 A HA 0.588 4.946 4.320 0.064 0.000 0.256 398 A C 0.307 177.715 177.584 -0.294 0.000 1.086 398 A CA 0.480 52.137 52.037 -0.633 0.000 0.763 398 A CB 0.498 19.212 19.000 -0.477 0.000 1.024 398 A HN 1.507 nan 8.150 nan 0.000 0.502 399 L N 5.464 126.490 121.223 -0.328 0.000 2.260 399 L HA 0.471 4.849 4.340 0.064 0.000 0.289 399 L C 0.379 177.210 176.870 -0.066 0.000 1.057 399 L CA -0.153 54.534 54.840 -0.256 0.000 0.811 399 L CB 0.927 42.654 42.059 -0.554 0.000 1.184 399 L HN 0.708 nan 8.230 nan 0.000 0.429 400 V N 3.380 123.296 119.914 0.004 0.000 3.185 400 V HA 0.448 4.606 4.120 0.064 0.000 0.305 400 V C 1.480 177.608 176.094 0.058 0.000 1.090 400 V CA 0.367 62.750 62.300 0.138 0.000 1.107 400 V CB 0.284 32.237 31.823 0.216 0.000 1.061 400 V HN 0.869 nan 8.190 nan 0.000 0.480 401 G N 1.234 110.134 108.800 0.167 0.000 2.529 401 G HA2 0.302 4.301 3.960 0.064 0.000 0.219 401 G HA3 0.302 4.301 3.960 0.064 0.000 0.219 401 G C 1.026 175.804 174.900 -0.203 0.000 1.177 401 G CA 1.131 46.197 45.100 -0.057 0.000 0.773 401 G HN 2.296 nan 8.290 nan 0.000 0.573 402 G N -1.400 107.330 108.800 -0.116 0.000 2.423 402 G HA2 0.210 4.208 3.960 0.064 0.000 0.684 402 G HA3 0.210 4.208 3.960 0.064 0.000 0.684 402 G C -3.095 171.763 174.900 -0.070 0.000 1.309 402 G CA -0.277 44.643 45.100 -0.300 0.000 0.950 402 G HN 0.413 nan 8.290 nan 0.000 0.587 403 P HA 0.343 nan 4.420 nan 0.000 0.275 403 P C -0.326 177.126 177.300 0.254 0.000 1.266 403 P CA 0.141 63.322 63.100 0.135 0.000 0.793 403 P CB 0.582 32.356 31.700 0.123 0.000 1.074 404 D N -0.278 120.214 120.400 0.153 0.000 2.447 404 D HA 0.001 4.679 4.640 0.064 0.000 0.265 404 D C 0.951 176.979 176.300 -0.454 0.000 1.250 404 D CA -0.405 53.640 54.000 0.076 0.000 1.046 404 D CB -0.708 40.051 40.800 -0.069 0.000 1.095 404 D HN 0.300 nan 8.370 nan 0.000 0.555 405 N N -1.195 116.736 118.700 -1.280 0.000 2.573 405 N HA -0.070 4.708 4.740 0.064 0.000 0.187 405 N C 0.725 175.841 175.510 -0.657 0.000 1.107 405 N CA 0.946 53.046 53.050 -1.583 0.000 0.918 405 N CB -0.297 37.145 38.487 -1.741 0.000 0.966 405 N HN 0.447 nan 8.380 nan 0.000 0.448 406 A N -0.296 122.288 122.820 -0.393 0.000 2.535 406 A HA 0.254 4.612 4.320 0.064 0.000 0.273 406 A C 0.013 177.551 177.584 -0.077 0.000 1.267 406 A CA -0.243 51.678 52.037 -0.193 0.000 0.940 406 A CB 0.062 18.972 19.000 -0.150 0.000 1.101 406 A HN 0.149 nan 8.150 nan 0.000 0.521 407 D N -1.170 119.200 120.400 -0.050 0.000 3.079 407 D HA -0.148 4.530 4.640 0.064 0.000 0.214 407 D C 0.705 177.089 176.300 0.140 0.000 1.145 407 D CA 1.354 55.419 54.000 0.107 0.000 0.958 407 D CB -1.533 39.367 40.800 0.167 0.000 1.117 407 D HN 0.685 nan 8.370 nan 0.000 0.416 408 G N 0.234 109.076 108.800 0.070 0.000 2.406 408 G HA2 0.372 4.370 3.960 0.064 0.000 0.251 408 G HA3 0.372 4.370 3.960 0.064 0.000 0.251 408 G C -0.778 174.235 174.900 0.189 0.000 1.271 408 G CA -0.084 45.069 45.100 0.089 0.000 0.859 408 G HN 0.230 nan 8.290 nan 0.000 0.540 409 Y N 1.140 121.477 120.300 0.062 0.000 2.480 409 Y HA 0.543 5.129 4.550 0.060 0.000 0.329 409 Y C -0.535 175.398 175.900 0.055 0.000 1.127 409 Y CA -0.921 57.233 58.100 0.090 0.000 1.037 409 Y CB 1.807 40.420 38.460 0.254 0.000 1.320 409 Y HN 0.804 nan 8.280 nan 0.000 0.446 410 T N 1.983 116.070 114.554 -0.779 0.000 2.879 410 T HA 0.285 4.673 4.350 0.064 0.000 0.290 410 T C -1.231 172.981 174.700 -0.813 0.000 0.993 410 T CA -0.824 60.903 62.100 -0.621 0.000 0.975 410 T CB 1.446 70.127 68.868 -0.312 0.000 0.981 410 T HN 0.591 nan 8.240 nan 0.000 0.439 411 D N 2.733 122.797 120.400 -0.559 0.000 2.517 411 D HA 0.241 4.919 4.640 0.064 0.000 0.220 411 D C -0.204 176.027 176.300 -0.115 0.000 1.158 411 D CA -0.129 53.727 54.000 -0.240 0.000 0.992 411 D CB 0.062 40.880 40.800 0.032 0.000 1.058 411 D HN 0.636 nan 8.370 nan 0.000 0.516 412 E N 1.897 122.007 120.200 -0.149 0.000 2.288 412 E HA 0.255 4.643 4.350 0.064 0.000 0.268 412 E C 0.895 177.466 176.600 -0.049 0.000 0.885 412 E CA -0.826 55.471 56.400 -0.171 0.000 0.767 412 E CB 2.399 31.985 29.700 -0.189 0.000 1.220 412 E HN 0.209 nan 8.360 nan 0.000 0.427 413 I N 1.679 122.214 120.570 -0.059 0.000 2.286 413 I HA -0.224 3.984 4.170 0.064 0.000 0.248 413 I C 1.106 177.309 176.117 0.144 0.000 1.115 413 I CA 1.412 62.753 61.300 0.067 0.000 1.392 413 I CB 0.256 38.230 38.000 -0.043 0.000 1.065 413 I HN 0.424 nan 8.210 nan 0.000 0.418 414 N N 0.992 119.708 118.700 0.027 0.000 2.279 414 N HA 0.009 4.787 4.740 0.064 0.000 0.226 414 N C 0.170 175.729 175.510 0.081 0.000 1.126 414 N CA -0.015 53.092 53.050 0.095 0.000 0.846 414 N CB -0.475 38.010 38.487 -0.003 0.000 1.050 414 N HN 0.281 nan 8.380 nan 0.000 0.502 415 N N 0.556 119.248 118.700 -0.013 0.000 3.303 415 N HA -0.065 4.713 4.740 0.064 0.000 0.304 415 N C 0.695 176.077 175.510 -0.213 0.000 1.302 415 N CA -0.296 52.658 53.050 -0.161 0.000 1.213 415 N CB -0.078 38.297 38.487 -0.187 0.000 1.481 415 N HN 0.319 nan 8.380 nan 0.000 0.546 416 Y N -0.646 119.537 120.300 -0.196 0.000 2.556 416 Y HA -0.117 4.468 4.550 0.058 0.000 0.290 416 Y C 1.111 176.888 175.900 -0.205 0.000 1.149 416 Y CA 0.323 58.238 58.100 -0.309 0.000 1.329 416 Y CB -0.292 37.914 38.460 -0.422 0.000 0.975 416 Y HN 0.090 nan 8.280 nan 0.000 0.561 417 V N 1.320 120.720 119.914 -0.856 0.000 2.423 417 V HA -0.161 3.997 4.120 0.064 0.000 0.233 417 V C 1.535 177.385 176.094 -0.407 0.000 1.067 417 V CA 1.682 63.395 62.300 -0.977 0.000 1.073 417 V CB -0.589 30.463 31.823 -1.285 0.000 0.715 417 V HN 0.336 nan 8.190 nan 0.000 0.485 418 N N 0.977 119.495 118.700 -0.303 0.000 2.459 418 N HA -0.087 4.691 4.740 0.064 0.000 0.181 418 N C 1.111 176.720 175.510 0.165 0.000 1.046 418 N CA 0.712 53.739 53.050 -0.038 0.000 0.904 418 N CB -0.121 38.374 38.487 0.014 0.000 0.964 418 N HN 0.320 nan 8.380 nan 0.000 0.444 419 N N 0.156 118.926 118.700 0.117 0.000 2.204 419 N HA 0.049 4.827 4.740 0.064 0.000 0.219 419 N C -0.669 175.022 175.510 0.301 0.000 1.151 419 N CA -0.086 53.109 53.050 0.242 0.000 0.867 419 N CB 0.330 38.921 38.487 0.174 0.000 1.043 419 N HN 0.198 nan 8.380 nan 0.000 0.516 420 E N 0.873 121.264 120.200 0.318 0.000 2.390 420 E HA 0.247 4.635 4.350 0.064 0.000 0.261 420 E C -0.181 176.668 176.600 0.414 0.000 1.076 420 E CA -0.254 56.391 56.400 0.407 0.000 0.905 420 E CB 0.513 30.491 29.700 0.463 0.000 0.984 420 E HN 0.312 nan 8.360 nan 0.000 0.427 421 I N -0.102 120.638 120.570 0.283 0.000 2.730 421 I HA 0.931 5.139 4.170 0.064 0.000 0.298 421 I C -0.850 175.272 176.117 0.007 0.000 1.089 421 I CA -1.139 60.250 61.300 0.150 0.000 1.041 421 I CB 2.161 40.253 38.000 0.154 0.000 1.235 421 I HN 0.547 nan 8.210 nan 0.000 0.423 422 A N 3.463 126.188 122.820 -0.159 0.000 2.608 422 A HA 0.483 4.841 4.320 0.064 0.000 0.292 422 A C 0.287 178.039 177.584 0.280 0.000 1.066 422 A CA -0.557 51.473 52.037 -0.010 0.000 0.676 422 A CB 0.944 19.696 19.000 -0.413 0.000 1.277 422 A HN 0.946 nan 8.150 nan 0.000 0.413 423 C N 0.665 120.190 119.300 0.375 0.000 2.376 423 C HA -0.171 4.327 4.460 0.064 0.000 0.275 423 C C 2.557 177.892 174.990 0.576 0.000 1.200 423 C CA 1.897 61.220 59.018 0.509 0.000 1.756 423 C CB -0.953 27.045 27.740 0.429 0.000 2.050 423 C HN 0.963 nan 8.230 nan 0.000 0.460 424 D N -0.725 119.977 120.400 0.505 0.000 2.218 424 D HA -0.194 4.484 4.640 0.064 0.000 0.204 424 D C 1.650 178.346 176.300 0.660 0.000 0.976 424 D CA 1.419 55.814 54.000 0.658 0.000 0.853 424 D CB -0.582 40.600 40.800 0.636 0.000 0.939 424 D HN 0.464 nan 8.370 nan 0.000 0.481 425 Y N 1.288 121.782 120.300 0.324 0.000 2.224 425 Y HA -0.073 4.535 4.550 0.097 0.000 0.289 425 Y C 1.925 177.914 175.900 0.147 0.000 1.146 425 Y CA 0.914 59.114 58.100 0.165 0.000 1.182 425 Y CB -0.999 37.505 38.460 0.073 0.000 0.983 425 Y HN 0.050 nan 8.280 nan 0.000 0.524 426 N N -0.691 118.253 118.700 0.406 0.000 2.412 426 N HA 0.111 4.890 4.740 0.064 0.000 0.184 426 N C 1.765 177.581 175.510 0.511 0.000 1.101 426 N CA 0.597 53.894 53.050 0.410 0.000 0.881 426 N CB -0.035 38.593 38.487 0.235 0.000 0.969 426 N HN 0.234 nan 8.380 nan 0.000 0.459 427 A N 0.396 123.513 122.820 0.496 0.000 1.835 427 A HA 0.004 4.362 4.320 0.064 0.000 0.215 427 A C 2.302 179.968 177.584 0.137 0.000 1.199 427 A CA 1.822 54.047 52.037 0.313 0.000 0.615 427 A CB -1.334 17.816 19.000 0.250 0.000 0.838 427 A HN 0.319 nan 8.150 nan 0.000 0.444 428 G N -1.621 107.290 108.800 0.184 0.000 2.422 428 G HA2 -0.227 3.771 3.960 0.064 0.000 0.218 428 G HA3 -0.227 3.771 3.960 0.064 0.000 0.218 428 G C 1.534 176.442 174.900 0.013 0.000 1.146 428 G CA 0.994 46.135 45.100 0.067 0.000 0.769 428 G HN 0.510 nan 8.290 nan 0.000 0.547 429 F N 1.803 121.737 119.950 -0.026 0.000 2.091 429 F HA -0.200 4.359 4.527 0.053 0.000 0.299 429 F C 2.893 178.644 175.800 -0.082 0.000 1.103 429 F CA 1.905 59.880 58.000 -0.042 0.000 1.228 429 F CB -0.138 38.860 39.000 -0.003 0.000 0.984 429 F HN 0.140 nan 8.300 nan 0.000 0.477 430 T N -0.148 114.354 114.554 -0.087 0.000 2.720 430 T HA -0.169 4.220 4.350 0.064 0.000 0.268 430 T C 1.985 176.524 174.700 -0.269 0.000 1.037 430 T CA 1.357 63.345 62.100 -0.186 0.000 1.144 430 T CB -1.096 67.794 68.868 0.036 0.000 0.864 430 T HN 0.521 nan 8.240 nan 0.000 0.444 431 G N 0.956 109.461 108.800 -0.491 0.000 2.418 431 G HA2 -0.021 3.977 3.960 0.064 0.000 0.217 431 G HA3 -0.021 3.977 3.960 0.064 0.000 0.217 431 G C 1.829 176.482 174.900 -0.411 0.000 1.158 431 G CA 0.857 45.433 45.100 -0.874 0.000 0.771 431 G HN 0.581 nan 8.290 nan 0.000 0.545 432 A N 0.519 123.189 122.820 -0.249 0.000 1.933 432 A HA 0.122 4.481 4.320 0.064 0.000 0.218 432 A C 2.428 179.917 177.584 -0.158 0.000 1.175 432 A CA 1.184 53.205 52.037 -0.028 0.000 0.628 432 A CB -0.369 18.661 19.000 0.050 0.000 0.814 432 A HN 0.353 nan 8.150 nan 0.000 0.444 433 L N -0.827 120.229 121.223 -0.278 0.000 2.056 433 L HA -0.174 4.204 4.340 0.064 0.000 0.207 433 L C 3.085 179.825 176.870 -0.217 0.000 1.078 433 L CA 0.982 55.651 54.840 -0.286 0.000 0.749 433 L CB -0.540 41.247 42.059 -0.453 0.000 0.901 433 L HN 0.431 nan 8.230 nan 0.000 0.433 434 A N -0.052 122.620 122.820 -0.248 0.000 1.933 434 A HA -0.195 4.164 4.320 0.064 0.000 0.218 434 A C 2.347 179.818 177.584 -0.188 0.000 1.175 434 A CA 1.493 53.360 52.037 -0.283 0.000 0.628 434 A CB -0.286 18.479 19.000 -0.391 0.000 0.814 434 A HN 0.277 nan 8.150 nan 0.000 0.444 435 K N -1.128 119.154 120.400 -0.196 0.000 2.057 435 K HA -0.043 4.315 4.320 0.064 0.000 0.206 435 K C 1.950 178.198 176.600 -0.587 0.000 1.050 435 K CA 1.187 57.271 56.287 -0.339 0.000 0.935 435 K CB -0.312 32.039 32.500 -0.249 0.000 0.715 435 K HN 0.371 nan 8.250 nan 0.000 0.439 436 M N -0.116 119.210 119.600 -0.458 0.000 2.175 436 M HA -0.137 4.381 4.480 0.064 0.000 0.264 436 M C 2.146 178.193 176.300 -0.423 0.000 1.063 436 M CA 1.313 56.247 55.300 -0.610 0.000 1.119 436 M CB -0.913 31.076 32.600 -1.018 0.000 1.377 436 M HN 0.116 nan 8.290 nan 0.000 0.415 437 Y N 1.354 121.491 120.300 -0.271 0.000 2.200 437 Y HA -0.230 4.360 4.550 0.067 0.000 0.290 437 Y C 2.483 178.341 175.900 -0.070 0.000 1.137 437 Y CA 2.107 60.172 58.100 -0.058 0.000 1.163 437 Y CB -0.305 38.108 38.460 -0.079 0.000 0.988 437 Y HN 0.215 nan 8.280 nan 0.000 0.518 438 K N -0.751 119.548 120.400 -0.170 0.000 2.063 438 K HA -0.244 4.115 4.320 0.064 0.000 0.208 438 K C 1.826 178.371 176.600 -0.091 0.000 1.048 438 K CA 2.188 58.370 56.287 -0.174 0.000 0.928 438 K CB -0.501 31.939 32.500 -0.100 0.000 0.713 438 K HN 0.616 nan 8.250 nan 0.000 0.442 439 H N -1.361 117.628 119.070 -0.135 0.000 2.363 439 H HA 0.044 4.640 4.556 0.065 0.000 0.301 439 H C 1.142 176.417 175.328 -0.088 0.000 1.074 439 H CA 1.147 57.134 56.048 -0.100 0.000 1.354 439 H CB 0.428 30.136 29.762 -0.090 0.000 1.397 439 H HN 0.175 nan 8.280 nan 0.000 0.516 440 S N -0.692 115.034 115.700 0.043 0.000 2.733 440 S HA 0.295 4.803 4.470 0.064 0.000 0.247 440 S C 0.862 175.522 174.600 0.100 0.000 1.043 440 S CA 0.070 58.333 58.200 0.106 0.000 1.066 440 S CB 1.723 65.076 63.200 0.254 0.000 1.045 440 S HN 0.784 nan 8.310 nan 0.000 0.586 441 G N 1.371 110.119 108.800 -0.087 0.000 2.569 441 G HA2 0.262 4.261 3.960 0.064 0.000 0.259 441 G HA3 0.262 4.261 3.960 0.064 0.000 0.259 441 G C 0.202 175.217 174.900 0.191 0.000 1.263 441 G CA -0.249 44.750 45.100 -0.169 0.000 0.928 441 G HN 1.659 nan 8.290 nan 0.000 0.572 442 G N -1.293 107.611 108.800 0.172 0.000 3.444 442 G HA2 0.430 4.428 3.960 0.064 0.000 0.685 442 G HA3 0.430 4.428 3.960 0.064 0.000 0.685 442 G C -0.817 174.235 174.900 0.254 0.000 1.145 442 G CA 0.503 45.712 45.100 0.183 0.000 0.973 442 G HN 1.150 nan 8.290 nan 0.000 0.525 443 D N 4.175 124.667 120.400 0.153 0.000 2.348 443 D HA 0.404 5.082 4.640 0.064 0.000 0.253 443 D C -1.366 174.974 176.300 0.067 0.000 1.161 443 D CA -0.564 53.517 54.000 0.135 0.000 0.876 443 D CB 1.610 42.462 40.800 0.086 0.000 1.160 443 D HN 0.340 nan 8.370 nan 0.000 0.459 444 P HA 0.165 nan 4.420 nan 0.000 0.274 444 P C 0.185 177.472 177.300 -0.021 0.000 1.246 444 P CA -0.421 62.656 63.100 -0.038 0.000 0.795 444 P CB 1.028 32.679 31.700 -0.082 0.000 1.006 445 I N 3.032 123.562 120.570 -0.065 0.000 2.452 445 I HA 0.106 4.314 4.170 0.064 0.000 0.287 445 I C -1.574 174.583 176.117 0.066 0.000 1.079 445 I CA -2.000 59.297 61.300 -0.006 0.000 1.387 445 I CB 0.246 38.218 38.000 -0.046 0.000 1.404 445 I HN 0.174 nan 8.210 nan 0.000 0.522 446 P HA -0.021 nan 4.420 nan 0.000 0.267 446 P C -0.566 176.799 177.300 0.108 0.000 1.205 446 P CA 0.066 63.218 63.100 0.086 0.000 0.765 446 P CB 0.365 32.106 31.700 0.069 0.000 0.828 447 N N 0.251 119.019 118.700 0.113 0.000 2.714 447 N HA -0.232 4.547 4.740 0.064 0.000 0.252 447 N C -0.344 175.220 175.510 0.089 0.000 1.014 447 N CA 0.654 53.767 53.050 0.104 0.000 0.735 447 N CB -1.956 36.577 38.487 0.077 0.000 0.924 447 N HN 0.472 nan 8.380 nan 0.000 0.540 448 F N 1.223 121.136 119.950 -0.062 0.000 2.538 448 F HA 0.190 4.751 4.527 0.056 0.000 0.371 448 F C 0.939 176.676 175.800 -0.105 0.000 1.087 448 F CA 0.358 58.299 58.000 -0.099 0.000 1.250 448 F CB 0.491 39.401 39.000 -0.150 0.000 1.110 448 F HN -0.018 nan 8.300 nan 0.000 0.570 449 K N 3.591 123.483 120.400 -0.846 0.000 2.433 449 K HA 0.766 5.124 4.320 0.064 0.000 0.252 449 K C -1.204 174.937 176.600 -0.765 0.000 1.015 449 K CA -1.062 54.870 56.287 -0.591 0.000 0.860 449 K CB 2.032 34.384 32.500 -0.246 0.000 1.359 449 K HN 0.477 nan 8.250 nan 0.000 0.452 450 A N 1.931 124.619 122.820 -0.220 0.000 3.113 450 A HA 0.298 4.656 4.320 0.064 0.000 0.307 450 A C -0.534 177.215 177.584 0.274 0.000 1.025 450 A CA -0.430 51.691 52.037 0.140 0.000 1.012 450 A CB -0.141 19.243 19.000 0.641 0.000 1.085 450 A HN 0.395 nan 8.150 nan 0.000 0.519 451 I N 1.753 122.397 120.570 0.124 0.000 2.294 451 I HA 0.165 4.373 4.170 0.064 0.000 0.295 451 I C 0.320 176.550 176.117 0.188 0.000 1.098 451 I CA 0.181 61.581 61.300 0.166 0.000 1.277 451 I CB -0.503 37.541 38.000 0.073 0.000 1.434 451 I HN 0.472 nan 8.210 nan 0.000 0.498 452 E N 4.186 124.570 120.200 0.307 0.000 2.343 452 E HA 0.370 4.758 4.350 0.064 0.000 0.269 452 E C 0.473 177.085 176.600 0.020 0.000 1.047 452 E CA -0.530 56.018 56.400 0.247 0.000 0.874 452 E CB 0.852 30.846 29.700 0.489 0.000 1.033 452 E HN 0.595 nan 8.360 nan 0.000 0.409 453 K N 2.395 122.768 120.400 -0.045 0.000 2.326 453 K HA 0.175 4.533 4.320 0.064 0.000 0.275 453 K C -0.009 176.299 176.600 -0.487 0.000 1.018 453 K CA -0.137 56.037 56.287 -0.187 0.000 0.962 453 K CB -0.080 32.356 32.500 -0.107 0.000 0.953 453 K HN 0.444 nan 8.250 nan 0.000 0.475 454 I N 3.150 123.296 120.570 -0.706 0.000 2.436 454 I HA 0.037 4.245 4.170 0.064 0.000 0.289 454 I C 1.618 177.317 176.117 -0.696 0.000 1.083 454 I CA 0.031 60.562 61.300 -1.281 0.000 1.372 454 I CB 1.234 38.702 38.000 -0.887 0.000 1.408 454 I HN 0.915 nan 8.210 nan 0.000 0.516 455 T N 1.582 115.784 114.554 -0.586 0.000 3.081 455 T HA 0.097 4.485 4.350 0.064 0.000 0.250 455 T C 0.431 175.143 174.700 0.020 0.000 1.100 455 T CA -0.279 61.753 62.100 -0.113 0.000 1.038 455 T CB -0.332 68.577 68.868 0.067 0.000 0.962 455 T HN 0.702 nan 8.240 nan 0.000 0.516 456 N N 0.384 119.104 118.700 0.033 0.000 2.264 456 N HA 0.154 4.933 4.740 0.064 0.000 0.288 456 N C -2.071 173.433 175.510 -0.010 0.000 1.094 456 N CA -0.672 52.415 53.050 0.061 0.000 0.817 456 N CB 1.667 40.228 38.487 0.123 0.000 1.604 456 N HN -0.065 nan 8.380 nan 0.000 0.473 457 D N 1.415 121.791 120.400 -0.040 0.000 2.487 457 D HA -0.016 4.662 4.640 0.064 0.000 0.243 457 D C 0.870 177.087 176.300 -0.137 0.000 1.154 457 D CA 0.530 54.494 54.000 -0.061 0.000 0.876 457 D CB 1.533 42.292 40.800 -0.068 0.000 1.161 457 D HN 0.553 nan 8.370 nan 0.000 0.478 458 E N 0.519 120.682 120.200 -0.062 0.000 2.150 458 E HA -0.041 4.347 4.350 0.064 0.000 0.193 458 E C 0.141 176.656 176.600 -0.142 0.000 0.985 458 E CA 0.672 57.038 56.400 -0.057 0.000 0.814 458 E CB 0.493 30.238 29.700 0.074 0.000 0.752 458 E HN 0.185 nan 8.360 nan 0.000 0.466 459 V N 2.370 122.189 119.914 -0.158 0.000 2.569 459 V HA 0.343 4.502 4.120 0.064 0.000 0.301 459 V C -0.232 175.644 176.094 -0.363 0.000 1.044 459 V CA -0.731 61.471 62.300 -0.164 0.000 0.874 459 V CB 1.448 33.248 31.823 -0.039 0.000 1.002 459 V HN 0.112 nan 8.190 nan 0.000 0.424 460 I N 2.326 122.652 120.570 -0.408 0.000 3.206 460 I HA 0.787 4.995 4.170 0.064 0.000 0.313 460 I C -1.083 174.894 176.117 -0.233 0.000 1.103 460 I CA -1.139 59.723 61.300 -0.730 0.000 0.985 460 I CB 2.575 40.093 38.000 -0.804 0.000 1.240 460 I HN 0.574 nan 8.210 nan 0.000 0.464 461 I N 1.623 122.117 120.570 -0.127 0.000 2.619 461 I HA 0.487 4.695 4.170 0.064 0.000 0.292 461 I C -1.281 174.896 176.117 0.100 0.000 1.100 461 I CA -0.513 60.798 61.300 0.018 0.000 1.043 461 I CB 1.844 39.818 38.000 -0.043 0.000 1.239 461 I HN 0.678 nan 8.210 nan 0.000 0.420 462 K N 5.995 126.464 120.400 0.116 0.000 2.259 462 K HA 0.883 5.241 4.320 0.064 0.000 0.252 462 K C -1.219 175.428 176.600 0.079 0.000 0.936 462 K CA -0.758 55.604 56.287 0.126 0.000 0.810 462 K CB 2.281 34.901 32.500 0.199 0.000 1.143 462 K HN 0.646 nan 8.250 nan 0.000 0.427 463 A N 0.934 123.795 122.820 0.068 0.000 2.594 463 A HA 0.911 5.269 4.320 0.064 0.000 0.291 463 A C -1.059 176.545 177.584 0.033 0.000 1.105 463 A CA -0.598 51.471 52.037 0.052 0.000 0.694 463 A CB 2.156 21.200 19.000 0.073 0.000 1.291 463 A HN 0.747 nan 8.150 nan 0.000 0.410 464 G N -0.931 107.877 108.800 0.014 0.000 2.646 464 G HA2 0.604 4.602 3.960 0.064 0.000 0.291 464 G HA3 0.604 4.602 3.960 0.064 0.000 0.291 464 G C -1.870 173.017 174.900 -0.022 0.000 1.445 464 G CA -0.648 44.447 45.100 -0.007 0.000 0.814 464 G HN 1.333 nan 8.290 nan 0.000 0.495 465 L N 1.085 122.292 121.223 -0.026 0.000 2.369 465 L HA 0.421 4.799 4.340 0.064 0.000 0.279 465 L C 1.057 177.931 176.870 0.007 0.000 1.108 465 L CA -0.276 54.563 54.840 -0.002 0.000 0.852 465 L CB 0.879 42.944 42.059 0.010 0.000 1.169 465 L HN 0.611 nan 8.230 nan 0.000 0.452 466 N N 1.730 120.432 118.700 0.003 0.000 2.387 466 N HA 0.080 4.858 4.740 0.064 0.000 0.176 466 N C -0.372 175.167 175.510 0.047 0.000 1.022 466 N CA 0.681 53.739 53.050 0.014 0.000 0.883 466 N CB 0.466 38.951 38.487 -0.004 0.000 1.019 466 N HN 0.592 nan 8.380 nan 0.000 0.435 467 S N -1.978 113.776 115.700 0.090 0.000 2.552 467 S HA 0.524 5.033 4.470 0.064 0.000 0.272 467 S C -1.606 173.086 174.600 0.153 0.000 1.150 467 S CA -0.666 57.629 58.200 0.158 0.000 0.849 467 S CB 1.199 64.542 63.200 0.238 0.000 1.113 467 S HN 0.087 nan 8.310 nan 0.000 0.458 468 T N 1.485 116.015 114.554 -0.040 0.000 2.894 468 T HA 0.829 5.217 4.350 0.064 0.000 0.309 468 T C -0.377 173.882 174.700 -0.735 0.000 1.208 468 T CA 0.234 62.089 62.100 -0.408 0.000 1.016 468 T CB 1.385 70.189 68.868 -0.107 0.000 1.192 468 T HN 1.214 nan 8.240 nan 0.000 0.491 469 G N 2.435 110.555 108.800 -1.134 0.000 2.649 469 G HA2 0.572 4.570 3.960 0.064 0.000 0.290 469 G HA3 0.572 4.570 3.960 0.064 0.000 0.290 469 G C -2.420 172.251 174.900 -0.382 0.000 1.426 469 G CA -1.038 43.653 45.100 -0.682 0.000 0.794 469 G HN 0.482 nan 8.290 nan 0.000 0.483 470 P HA -0.049 nan 4.420 nan 0.000 0.221 470 P C 0.957 178.223 177.300 -0.058 0.000 1.145 470 P CA 1.345 64.403 63.100 -0.071 0.000 0.795 470 P CB 0.272 31.942 31.700 -0.050 0.000 0.775 471 N N -2.313 116.312 118.700 -0.125 0.000 2.238 471 N HA 0.038 4.816 4.740 0.064 0.000 0.235 471 N C -0.357 174.860 175.510 -0.489 0.000 1.209 471 N CA -0.495 52.438 53.050 -0.194 0.000 0.879 471 N CB -0.153 38.247 38.487 -0.144 0.000 1.136 471 N HN 0.226 nan 8.380 nan 0.000 0.517 472 Y N -2.364 117.537 120.300 -0.666 0.000 2.677 472 Y HA 0.688 5.276 4.550 0.063 0.000 0.334 472 Y C -1.594 174.088 175.900 -0.362 0.000 1.196 472 Y CA -0.995 56.589 58.100 -0.860 0.000 1.059 472 Y CB 0.749 38.925 38.460 -0.473 0.000 1.315 472 Y HN -0.158 nan 8.280 nan 0.000 0.455 473 T N 2.303 116.850 114.554 -0.011 0.000 2.879 473 T HA 0.383 4.771 4.350 0.064 0.000 0.290 473 T C -1.595 173.210 174.700 0.174 0.000 0.993 473 T CA -0.666 61.566 62.100 0.220 0.000 0.975 473 T CB 1.500 70.636 68.868 0.447 0.000 0.981 473 T HN 0.711 nan 8.240 nan 0.000 0.439 474 E N 3.873 124.165 120.200 0.154 0.000 2.191 474 E HA 0.473 4.861 4.350 0.064 0.000 0.263 474 E C -0.812 175.686 176.600 -0.170 0.000 0.881 474 E CA -0.735 55.647 56.400 -0.030 0.000 0.757 474 E CB 0.699 30.435 29.700 0.060 0.000 1.147 474 E HN 0.358 nan 8.360 nan 0.000 0.414 475 I N 3.714 123.972 120.570 -0.520 0.000 2.498 475 I HA 0.303 4.511 4.170 0.064 0.000 0.301 475 I C -0.010 175.882 176.117 -0.375 0.000 0.984 475 I CA -0.675 60.304 61.300 -0.534 0.000 1.204 475 I CB 1.471 38.861 38.000 -1.016 0.000 1.362 475 I HN 0.556 nan 8.210 nan 0.000 0.471 476 K N 4.628 124.947 120.400 -0.135 0.000 2.339 476 K HA 0.732 5.090 4.320 0.064 0.000 0.264 476 K C -1.153 175.475 176.600 0.046 0.000 0.986 476 K CA -0.373 55.914 56.287 -0.000 0.000 0.866 476 K CB 1.368 33.884 32.500 0.027 0.000 1.103 476 K HN 0.797 nan 8.250 nan 0.000 0.441 477 A N 3.294 126.195 122.820 0.134 0.000 2.374 477 A HA 0.686 5.044 4.320 0.064 0.000 0.317 477 A C -1.282 176.332 177.584 0.050 0.000 1.094 477 A CA -0.726 51.361 52.037 0.084 0.000 0.765 477 A CB 1.748 20.794 19.000 0.076 0.000 1.268 477 A HN 0.435 nan 8.150 nan 0.000 0.438 478 V N 2.337 122.238 119.914 -0.021 0.000 2.524 478 V HA 0.363 4.521 4.120 0.064 0.000 0.297 478 V C -0.443 175.539 176.094 -0.185 0.000 1.035 478 V CA -0.581 61.658 62.300 -0.102 0.000 0.867 478 V CB 1.436 33.202 31.823 -0.094 0.000 1.004 478 V HN 0.683 nan 8.190 nan 0.000 0.426 479 V N 5.354 125.137 119.914 -0.218 0.000 2.509 479 V HA 0.481 4.639 4.120 0.064 0.000 0.284 479 V C -0.892 175.014 176.094 -0.313 0.000 1.047 479 V CA -0.398 61.811 62.300 -0.152 0.000 0.952 479 V CB 1.379 33.197 31.823 -0.007 0.000 0.988 479 V HN 0.752 nan 8.190 nan 0.000 0.469 480 Y N 2.902 123.160 120.300 -0.071 0.000 2.376 480 Y HA 0.401 4.988 4.550 0.063 0.000 0.340 480 Y C 0.382 176.190 175.900 -0.152 0.000 0.965 480 Y CA -0.748 57.300 58.100 -0.086 0.000 1.078 480 Y CB 1.595 39.992 38.460 -0.105 0.000 1.193 480 Y HN 0.564 nan 8.280 nan 0.000 0.452 481 N N 3.423 122.134 118.700 0.017 0.000 2.462 481 N HA 0.124 4.902 4.740 0.064 0.000 0.242 481 N C -0.864 174.517 175.510 -0.216 0.000 1.010 481 N CA -0.152 52.865 53.050 -0.054 0.000 0.939 481 N CB 0.800 39.296 38.487 0.015 0.000 1.127 481 N HN 0.823 nan 8.380 nan 0.000 0.509 482 Q N 1.491 121.036 119.800 -0.426 0.000 2.211 482 Q HA 0.114 4.492 4.340 0.064 0.000 0.301 482 Q C -0.009 175.737 176.000 -0.424 0.000 0.884 482 Q CA -0.464 54.781 55.803 -0.930 0.000 1.115 482 Q CB 0.371 28.263 28.738 -1.410 0.000 1.217 482 Q HN 0.639 nan 8.270 nan 0.000 0.451 483 T N -2.724 111.741 114.554 -0.148 0.000 2.926 483 T HA 0.366 4.754 4.350 0.064 0.000 0.307 483 T C 1.052 175.760 174.700 0.014 0.000 1.059 483 T CA 0.350 62.460 62.100 0.018 0.000 1.122 483 T CB 1.482 70.393 68.868 0.072 0.000 0.972 483 T HN 0.343 nan 8.240 nan 0.000 0.545 484 G N 0.527 109.365 108.800 0.063 0.000 3.584 484 G HA2 0.173 4.171 3.960 0.064 0.000 0.201 484 G HA3 0.173 4.171 3.960 0.064 0.000 0.201 484 G C 0.015 174.735 174.900 -0.300 0.000 1.176 484 G CA -0.540 44.403 45.100 -0.262 0.000 0.902 484 G HN 0.737 nan 8.290 nan 0.000 0.678 485 W N 2.607 124.030 121.300 0.205 0.000 1.759 485 W HA 0.351 5.055 4.660 0.074 0.000 0.291 485 W C -2.672 173.926 176.519 0.131 0.000 0.855 485 W CA -1.280 56.184 57.345 0.199 0.000 2.167 485 W CB 1.328 30.902 29.460 0.189 0.000 2.351 485 W HN 0.075 nan 8.180 nan 0.000 0.423 486 P HA 0.481 nan 4.420 nan 0.000 0.285 486 P C -0.113 177.254 177.300 0.112 0.000 1.285 486 P CA -0.394 62.786 63.100 0.134 0.000 0.854 486 P CB 1.617 33.371 31.700 0.090 0.000 1.180 487 A N 1.828 124.693 122.820 0.074 0.000 2.540 487 A HA 0.387 4.745 4.320 0.064 0.000 0.239 487 A C 0.654 178.299 177.584 0.101 0.000 1.061 487 A CA 0.269 52.360 52.037 0.089 0.000 0.758 487 A CB -0.447 18.610 19.000 0.095 0.000 0.991 487 A HN 0.714 nan 8.150 nan 0.000 0.502 488 R N 0.630 121.200 120.500 0.116 0.000 2.690 488 R HA 0.547 4.926 4.340 0.064 0.000 0.269 488 R C -1.801 174.577 176.300 0.130 0.000 1.037 488 R CA -0.972 55.192 56.100 0.106 0.000 0.877 488 R CB 0.700 31.054 30.300 0.091 0.000 1.255 488 R HN 0.315 nan 8.270 nan 0.000 0.467 489 V N 1.561 121.543 119.914 0.114 0.000 2.637 489 V HA 0.239 4.397 4.120 0.064 0.000 0.296 489 V C 0.409 176.567 176.094 0.107 0.000 1.046 489 V CA 0.320 62.702 62.300 0.136 0.000 1.066 489 V CB 1.294 33.166 31.823 0.082 0.000 0.968 489 V HN 0.901 nan 8.190 nan 0.000 0.483 490 T N -0.156 114.465 114.554 0.111 0.000 3.060 490 T HA 0.338 4.726 4.350 0.064 0.000 0.367 490 T C -0.058 174.692 174.700 0.082 0.000 1.229 490 T CA -0.681 61.471 62.100 0.088 0.000 1.104 490 T CB 0.602 69.518 68.868 0.080 0.000 1.083 490 T HN 0.770 nan 8.240 nan 0.000 0.524 491 D N 1.801 122.243 120.400 0.071 0.000 2.424 491 D HA 0.112 4.790 4.640 0.064 0.000 0.220 491 D C 0.478 176.810 176.300 0.053 0.000 1.150 491 D CA -0.520 53.516 54.000 0.060 0.000 0.831 491 D CB 0.282 41.112 40.800 0.050 0.000 0.981 491 D HN 0.576 nan 8.370 nan 0.000 0.500 492 K N 0.639 121.077 120.400 0.064 0.000 3.012 492 K HA 0.232 4.591 4.320 0.064 0.000 0.207 492 K C -0.445 176.209 176.600 0.089 0.000 1.130 492 K CA -0.554 55.773 56.287 0.066 0.000 1.021 492 K CB 1.182 33.720 32.500 0.064 0.000 0.736 492 K HN 0.013 nan 8.250 nan 0.000 0.448 493 I N 1.960 122.587 120.570 0.095 0.000 2.440 493 I HA 0.241 4.450 4.170 0.064 0.000 0.294 493 I C 0.694 176.893 176.117 0.137 0.000 0.995 493 I CA -0.174 61.206 61.300 0.134 0.000 1.306 493 I CB 1.182 39.262 38.000 0.133 0.000 1.407 493 I HN 0.181 nan 8.210 nan 0.000 0.501 494 S N 5.570 121.390 115.700 0.200 0.000 2.607 494 S HA 0.862 5.370 4.470 0.064 0.000 0.273 494 S C -0.928 173.873 174.600 0.335 0.000 1.148 494 S CA -0.762 57.517 58.200 0.132 0.000 0.833 494 S CB 2.462 65.683 63.200 0.034 0.000 1.130 494 S HN 0.445 nan 8.310 nan 0.000 0.470 495 F N -1.316 118.721 119.950 0.145 0.000 2.643 495 F HA 0.854 5.419 4.527 0.063 0.000 0.314 495 F C -1.226 174.633 175.800 0.097 0.000 1.096 495 F CA -1.131 57.006 58.000 0.229 0.000 0.953 495 F CB 1.382 40.494 39.000 0.186 0.000 1.345 495 F HN 0.621 nan 8.300 nan 0.000 0.468 496 K N 1.258 121.880 120.400 0.370 0.000 2.345 496 K HA 0.360 4.718 4.320 0.064 0.000 0.255 496 K C -2.198 174.407 176.600 0.008 0.000 0.934 496 K CA -0.851 55.420 56.287 -0.026 0.000 0.801 496 K CB 2.533 34.718 32.500 -0.525 0.000 1.137 496 K HN 0.770 nan 8.250 nan 0.000 0.424 497 Y N 3.348 123.585 120.300 -0.105 0.000 2.369 497 Y HA 0.345 4.933 4.550 0.063 0.000 0.337 497 Y C -1.251 174.625 175.900 -0.040 0.000 0.961 497 Y CA -0.911 57.263 58.100 0.123 0.000 1.186 497 Y CB 0.431 39.144 38.460 0.421 0.000 1.139 497 Y HN 0.419 nan 8.280 nan 0.000 0.494 498 F N 6.626 126.502 119.950 -0.124 0.000 2.394 498 F HA 0.563 5.128 4.527 0.063 0.000 0.340 498 F C -0.102 175.660 175.800 -0.062 0.000 1.105 498 F CA -0.371 57.601 58.000 -0.046 0.000 1.124 498 F CB 1.104 40.054 39.000 -0.084 0.000 1.145 498 F HN 0.322 nan 8.300 nan 0.000 0.505 499 M N 2.317 122.093 119.600 0.294 0.000 2.572 499 M HA 0.265 4.783 4.480 0.064 0.000 0.299 499 M C -1.361 175.089 176.300 0.250 0.000 1.205 499 M CA -0.887 54.550 55.300 0.229 0.000 0.876 499 M CB 2.184 34.958 32.600 0.291 0.000 1.728 499 M HN 0.370 nan 8.290 nan 0.000 0.458 500 D N 2.654 123.140 120.400 0.142 0.000 2.359 500 D HA 0.313 4.991 4.640 0.064 0.000 0.230 500 D C -0.559 175.804 176.300 0.103 0.000 1.118 500 D CA -0.122 53.966 54.000 0.146 0.000 0.844 500 D CB 0.859 41.705 40.800 0.077 0.000 1.059 500 D HN 0.610 nan 8.370 nan 0.000 0.493 501 L N 3.423 124.780 121.223 0.222 0.000 2.912 501 L HA 0.054 4.433 4.340 0.064 0.000 0.240 501 L C 2.094 179.024 176.870 0.099 0.000 1.262 501 L CA -0.247 54.659 54.840 0.110 0.000 1.058 501 L CB -0.066 41.999 42.059 0.010 0.000 1.383 501 L HN 0.315 nan 8.230 nan 0.000 0.512 502 S N -0.110 115.648 115.700 0.097 0.000 2.383 502 S HA -0.224 4.284 4.470 0.064 0.000 0.229 502 S C 1.798 176.411 174.600 0.023 0.000 1.030 502 S CA 1.362 59.604 58.200 0.070 0.000 1.002 502 S CB -0.206 63.025 63.200 0.052 0.000 0.829 502 S HN 0.660 nan 8.310 nan 0.000 0.467 503 E N 1.762 121.967 120.200 0.007 0.000 2.204 503 E HA -0.121 4.267 4.350 0.064 0.000 0.194 503 E C 2.016 178.591 176.600 -0.042 0.000 0.989 503 E CA 0.840 57.233 56.400 -0.010 0.000 0.824 503 E CB -0.483 29.232 29.700 0.024 0.000 0.756 503 E HN 0.525 nan 8.360 nan 0.000 0.477 504 I N 1.474 122.062 120.570 0.031 0.000 2.233 504 I HA -0.158 4.050 4.170 0.064 0.000 0.243 504 I C 2.711 178.802 176.117 -0.043 0.000 1.093 504 I CA 0.547 61.875 61.300 0.048 0.000 1.380 504 I CB -1.104 36.973 38.000 0.127 0.000 1.067 504 I HN -0.012 nan 8.210 nan 0.000 0.413 505 V N 1.654 121.557 119.914 -0.019 0.000 2.287 505 V HA -0.263 3.895 4.120 0.064 0.000 0.248 505 V C 2.857 178.923 176.094 -0.046 0.000 1.053 505 V CA 1.918 64.210 62.300 -0.014 0.000 1.027 505 V CB -1.146 30.699 31.823 0.038 0.000 0.646 505 V HN 0.461 nan 8.190 nan 0.000 0.447 506 A N -0.161 122.622 122.820 -0.063 0.000 1.972 506 A HA -0.050 4.308 4.320 0.064 0.000 0.219 506 A C 2.238 179.733 177.584 -0.148 0.000 1.169 506 A CA 1.791 53.778 52.037 -0.083 0.000 0.635 506 A CB -0.578 18.380 19.000 -0.069 0.000 0.810 506 A HN 0.608 nan 8.150 nan 0.000 0.446 507 A N -1.558 121.099 122.820 -0.271 0.000 2.235 507 A HA 0.404 4.763 4.320 0.064 0.000 0.208 507 A C 1.670 179.123 177.584 -0.219 0.000 1.172 507 A CA 1.127 52.915 52.037 -0.415 0.000 0.786 507 A CB -1.017 17.316 19.000 -1.112 0.000 0.804 507 A HN 1.919 nan 8.150 nan 0.000 0.479 508 G N -0.716 108.008 108.800 -0.127 0.000 2.212 508 G HA2 -0.164 3.834 3.960 0.064 0.000 0.255 508 G HA3 -0.164 3.834 3.960 0.064 0.000 0.255 508 G C -0.230 174.652 174.900 -0.030 0.000 1.062 508 G CA 0.258 45.323 45.100 -0.058 0.000 0.815 508 G HN 0.322 nan 8.290 nan 0.000 0.497 509 I N 0.375 120.928 120.570 -0.028 0.000 2.465 509 I HA 0.307 4.515 4.170 0.064 0.000 0.291 509 I C -0.035 176.087 176.117 0.008 0.000 1.014 509 I CA -1.366 59.946 61.300 0.019 0.000 1.093 509 I CB 1.716 39.766 38.000 0.083 0.000 1.267 509 I HN 0.138 nan 8.210 nan 0.000 0.431 510 D N 9.145 129.550 120.400 0.008 0.000 2.412 510 D HA 0.060 4.739 4.640 0.064 0.000 0.257 510 D C -1.413 174.864 176.300 -0.039 0.000 1.217 510 D CA -1.406 52.589 54.000 -0.007 0.000 0.897 510 D CB 1.239 42.041 40.800 0.002 0.000 1.132 510 D HN 0.257 nan 8.370 nan 0.000 0.493 511 P HA -0.112 nan 4.420 nan 0.000 0.221 511 P C 1.475 178.640 177.300 -0.224 0.000 1.150 511 P CA 0.718 63.665 63.100 -0.256 0.000 0.800 511 P CB 0.254 31.566 31.700 -0.646 0.000 0.787 512 L N 0.179 121.325 121.223 -0.129 0.000 2.610 512 L HA 0.017 4.395 4.340 0.064 0.000 0.232 512 L C 2.350 179.206 176.870 -0.023 0.000 1.149 512 L CA 1.136 55.950 54.840 -0.042 0.000 0.872 512 L CB -0.796 41.279 42.059 0.028 0.000 0.992 512 L HN 0.107 nan 8.230 nan 0.000 0.447 513 S N -0.814 114.872 115.700 -0.024 0.000 2.548 513 S HA 0.154 4.662 4.470 0.064 0.000 0.215 513 S C 0.799 175.393 174.600 -0.011 0.000 0.976 513 S CA -0.449 57.745 58.200 -0.011 0.000 0.908 513 S CB -0.158 63.041 63.200 -0.002 0.000 0.781 513 S HN 0.220 nan 8.310 nan 0.000 0.519 514 L N 2.772 123.990 121.223 -0.009 0.000 2.490 514 L HA 0.215 4.594 4.340 0.064 0.000 0.274 514 L C 0.001 176.855 176.870 -0.026 0.000 1.201 514 L CA -0.546 54.289 54.840 -0.008 0.000 0.869 514 L CB 0.489 42.563 42.059 0.024 0.000 1.123 514 L HN 0.059 nan 8.230 nan 0.000 0.484 515 V N 2.401 122.286 119.914 -0.049 0.000 2.508 515 V HA 0.137 4.295 4.120 0.064 0.000 0.281 515 V C 0.702 176.761 176.094 -0.059 0.000 1.041 515 V CA -0.245 62.021 62.300 -0.057 0.000 1.016 515 V CB 0.957 32.735 31.823 -0.074 0.000 0.984 515 V HN 0.925 nan 8.190 nan 0.000 0.478 516 T N 1.883 116.415 114.554 -0.036 0.000 2.888 516 T HA 0.853 5.241 4.350 0.064 0.000 0.284 516 T C -0.316 174.372 174.700 -0.021 0.000 1.017 516 T CA -0.329 61.764 62.100 -0.012 0.000 1.022 516 T CB 1.909 70.781 68.868 0.007 0.000 1.013 516 T HN 0.934 nan 8.240 nan 0.000 0.465 517 S N 0.512 116.211 115.700 -0.000 0.000 2.611 517 S HA 0.724 5.232 4.470 0.064 0.000 0.268 517 S C -1.060 173.559 174.600 0.032 0.000 1.156 517 S CA -0.947 57.247 58.200 -0.010 0.000 0.817 517 S CB 1.486 64.655 63.200 -0.052 0.000 1.122 517 S HN 1.163 nan 8.310 nan 0.000 0.466 518 S N 0.916 116.629 115.700 0.022 0.000 2.733 518 S HA 0.378 4.886 4.470 0.064 0.000 0.294 518 S C 0.428 175.051 174.600 0.039 0.000 1.149 518 S CA -0.488 57.745 58.200 0.055 0.000 1.034 518 S CB 0.573 63.805 63.200 0.053 0.000 1.015 518 S HN 0.824 nan 8.310 nan 0.000 0.486 519 N N 3.741 122.473 118.700 0.054 0.000 2.463 519 N HA 0.003 4.781 4.740 0.064 0.000 0.181 519 N C -0.275 175.338 175.510 0.172 0.000 1.078 519 N CA 0.374 53.464 53.050 0.068 0.000 0.902 519 N CB -0.045 38.462 38.487 0.033 0.000 0.970 519 N HN 0.649 nan 8.380 nan 0.000 0.451 520 Y N -0.028 120.282 120.300 0.018 0.000 2.424 520 Y HA 0.446 5.034 4.550 0.063 0.000 0.323 520 Y C -1.710 174.218 175.900 0.047 0.000 1.174 520 Y CA -0.989 57.126 58.100 0.025 0.000 1.060 520 Y CB 1.367 39.839 38.460 0.020 0.000 1.314 520 Y HN -0.058 nan 8.280 nan 0.000 0.439 521 S N 4.841 120.094 115.700 -0.746 0.000 2.547 521 S HA 0.276 4.784 4.470 0.064 0.000 0.281 521 S C 0.307 174.448 174.600 -0.766 0.000 1.118 521 S CA -0.838 57.038 58.200 -0.540 0.000 0.947 521 S CB 2.058 65.116 63.200 -0.236 0.000 1.053 521 S HN 0.885 nan 8.310 nan 0.000 0.482 522 E N 2.095 122.004 120.200 -0.485 0.000 2.086 522 E HA 0.101 4.489 4.350 0.064 0.000 0.190 522 E C 1.008 177.519 176.600 -0.148 0.000 0.975 522 E CA 0.430 56.657 56.400 -0.288 0.000 0.813 522 E CB -0.005 29.636 29.700 -0.098 0.000 0.768 522 E HN 0.748 nan 8.360 nan 0.000 0.457 523 G N -0.988 107.746 108.800 -0.110 0.000 2.425 523 G HA2 0.357 4.355 3.960 0.064 0.000 0.302 523 G HA3 0.357 4.355 3.960 0.064 0.000 0.302 523 G C 0.477 175.340 174.900 -0.062 0.000 1.159 523 G CA 0.241 45.305 45.100 -0.061 0.000 0.865 523 G HN 0.220 nan 8.290 nan 0.000 0.515 524 K N 0.001 120.378 120.400 -0.037 0.000 2.365 524 K HA 0.017 4.375 4.320 0.064 0.000 0.199 524 K C 1.516 178.097 176.600 -0.032 0.000 1.045 524 K CA 1.254 57.521 56.287 -0.033 0.000 0.962 524 K CB -0.335 32.154 32.500 -0.018 0.000 0.759 524 K HN 0.565 nan 8.250 nan 0.000 0.469 525 N N 0.209 118.891 118.700 -0.030 0.000 2.236 525 N HA -0.010 4.768 4.740 0.064 0.000 0.196 525 N C -0.303 175.182 175.510 -0.041 0.000 1.114 525 N CA 0.132 53.164 53.050 -0.029 0.000 0.859 525 N CB 0.618 39.095 38.487 -0.016 0.000 0.982 525 N HN 0.298 nan 8.380 nan 0.000 0.493 526 T N 2.155 116.678 114.554 -0.051 0.000 2.867 526 T HA 0.091 4.480 4.350 0.064 0.000 0.297 526 T C 0.317 174.968 174.700 -0.080 0.000 0.989 526 T CA 0.623 62.683 62.100 -0.068 0.000 1.159 526 T CB 0.603 69.429 68.868 -0.070 0.000 0.928 526 T HN -0.001 nan 8.240 nan 0.000 0.538 527 K N 2.425 122.762 120.400 -0.105 0.000 2.426 527 K HA 0.545 4.903 4.320 0.064 0.000 0.254 527 K C -1.244 175.261 176.600 -0.159 0.000 0.936 527 K CA -0.814 55.408 56.287 -0.109 0.000 0.801 527 K CB 2.353 34.799 32.500 -0.090 0.000 1.139 527 K HN 0.266 nan 8.250 nan 0.000 0.424 528 V N 2.715 122.545 119.914 -0.141 0.000 2.347 528 V HA 0.158 4.316 4.120 0.064 0.000 0.280 528 V C 0.420 176.430 176.094 -0.140 0.000 1.021 528 V CA -0.633 61.560 62.300 -0.178 0.000 0.847 528 V CB 1.225 32.974 31.823 -0.122 0.000 0.990 528 V HN 0.953 nan 8.190 nan 0.000 0.444 529 S N 4.510 120.108 115.700 -0.170 0.000 2.617 529 S HA 0.589 5.097 4.470 0.064 0.000 0.259 529 S C 0.618 175.147 174.600 -0.118 0.000 1.301 529 S CA 0.079 58.195 58.200 -0.141 0.000 0.984 529 S CB 1.249 64.341 63.200 -0.180 0.000 0.954 529 S HN 0.981 nan 8.310 nan 0.000 0.572 530 G N -0.517 108.224 108.800 -0.099 0.000 2.535 530 G HA2 0.471 4.469 3.960 0.064 0.000 0.282 530 G HA3 0.471 4.469 3.960 0.064 0.000 0.282 530 G C -0.550 174.295 174.900 -0.091 0.000 1.350 530 G CA -0.888 44.170 45.100 -0.071 0.000 1.039 530 G HN 0.827 nan 8.290 nan 0.000 0.509 531 V N 0.374 120.260 119.914 -0.046 0.000 2.521 531 V HA 0.234 4.392 4.120 0.064 0.000 0.286 531 V C 0.296 176.369 176.094 -0.036 0.000 1.034 531 V CA 0.377 62.662 62.300 -0.025 0.000 1.045 531 V CB 0.307 32.142 31.823 0.020 0.000 0.974 531 V HN 0.363 nan 8.190 nan 0.000 0.480 532 L N 7.486 128.632 121.223 -0.129 0.000 2.354 532 L HA 0.586 4.964 4.340 0.064 0.000 0.269 532 L C -2.402 174.573 176.870 0.176 0.000 1.005 532 L CA -2.013 52.758 54.840 -0.114 0.000 0.819 532 L CB 2.593 44.344 42.059 -0.513 0.000 1.311 532 L HN 0.399 nan 8.230 nan 0.000 0.423 533 P HA -0.027 nan 4.420 nan 0.000 0.279 533 P C -0.601 176.915 177.300 0.361 0.000 1.239 533 P CA -0.201 63.002 63.100 0.172 0.000 0.789 533 P CB 1.712 33.465 31.700 0.088 0.000 0.933 534 W N 2.865 124.190 121.300 0.041 0.000 3.517 534 W HA 0.140 4.838 4.660 0.063 0.000 0.234 534 W C -0.798 175.695 176.519 -0.043 0.000 0.972 534 W CA 0.472 57.885 57.345 0.113 0.000 2.002 534 W CB 0.682 30.283 29.460 0.236 0.000 1.018 534 W HN 0.235 nan 8.180 nan 0.000 0.712 535 D N 1.400 121.812 120.400 0.021 0.000 2.429 535 D HA 0.100 4.779 4.640 0.064 0.000 0.255 535 D C 0.594 176.809 176.300 -0.142 0.000 1.257 535 D CA -0.132 53.803 54.000 -0.108 0.000 0.890 535 D CB 0.922 41.700 40.800 -0.036 0.000 1.267 535 D HN -0.078 nan 8.370 nan 0.000 0.521 536 V N 2.683 122.487 119.914 -0.184 0.000 2.392 536 V HA -0.208 3.950 4.120 0.064 0.000 0.249 536 V C 1.782 177.841 176.094 -0.058 0.000 1.059 536 V CA 2.553 64.743 62.300 -0.184 0.000 1.051 536 V CB -0.184 31.588 31.823 -0.085 0.000 0.658 536 V HN 0.524 nan 8.190 nan 0.000 0.455 537 S N 0.706 116.378 115.700 -0.047 0.000 2.400 537 S HA -0.170 4.339 4.470 0.064 0.000 0.232 537 S C 1.443 176.041 174.600 -0.002 0.000 1.025 537 S CA 1.928 60.117 58.200 -0.018 0.000 0.993 537 S CB -0.440 62.741 63.200 -0.031 0.000 0.808 537 S HN 0.751 nan 8.310 nan 0.000 0.478 538 N N 1.067 119.761 118.700 -0.010 0.000 2.238 538 N HA 0.248 5.026 4.740 0.064 0.000 0.222 538 N C -0.528 175.011 175.510 0.048 0.000 1.133 538 N CA -0.136 52.923 53.050 0.015 0.000 0.854 538 N CB 0.125 38.615 38.487 0.006 0.000 1.041 538 N HN 0.136 nan 8.380 nan 0.000 0.510 539 N N -0.663 118.072 118.700 0.059 0.000 2.741 539 N HA -0.154 4.624 4.740 0.064 0.000 0.250 539 N C -1.036 174.591 175.510 0.195 0.000 1.115 539 N CA 0.475 53.641 53.050 0.195 0.000 0.724 539 N CB -1.398 37.223 38.487 0.223 0.000 1.090 539 N HN 0.019 nan 8.380 nan 0.000 0.558 540 V N 1.374 121.285 119.914 -0.005 0.000 2.407 540 V HA 0.427 4.585 4.120 0.064 0.000 0.278 540 V C 0.173 176.270 176.094 0.005 0.000 1.037 540 V CA -0.160 62.216 62.300 0.128 0.000 0.900 540 V CB 0.642 32.575 31.823 0.185 0.000 0.983 540 V HN 0.092 nan 8.190 nan 0.000 0.459 541 Y N 4.250 124.759 120.300 0.348 0.000 2.665 541 Y HA 0.799 5.387 4.550 0.064 0.000 0.336 541 Y C -0.269 175.871 175.900 0.399 0.000 1.085 541 Y CA -1.054 57.266 58.100 0.366 0.000 1.096 541 Y CB 2.064 40.662 38.460 0.230 0.000 1.301 541 Y HN 0.688 nan 8.280 nan 0.000 0.493 542 Y N -2.677 117.779 120.300 0.259 0.000 2.656 542 Y HA 0.806 5.394 4.550 0.064 0.000 0.334 542 Y C -2.330 173.583 175.900 0.022 0.000 1.179 542 Y CA -1.505 56.585 58.100 -0.016 0.000 1.050 542 Y CB 0.769 38.895 38.460 -0.556 0.000 1.308 542 Y HN 0.322 nan 8.280 nan 0.000 0.456 543 V N 2.845 122.755 119.914 -0.007 0.000 2.495 543 V HA 0.337 4.496 4.120 0.064 0.000 0.298 543 V C -0.718 175.281 176.094 -0.158 0.000 1.031 543 V CA -0.840 61.379 62.300 -0.135 0.000 0.871 543 V CB 1.550 33.378 31.823 0.009 0.000 0.988 543 V HN 0.847 nan 8.190 nan 0.000 0.432 544 N N 3.451 122.000 118.700 -0.251 0.000 2.426 544 N HA 0.457 5.235 4.740 0.064 0.000 0.275 544 N C -1.345 173.923 175.510 -0.403 0.000 1.019 544 N CA -0.262 52.665 53.050 -0.205 0.000 0.941 544 N CB 1.888 40.322 38.487 -0.088 0.000 1.123 544 N HN 0.404 nan 8.380 nan 0.000 0.486 545 V N 3.094 122.605 119.914 -0.671 0.000 2.357 545 V HA 0.202 4.360 4.120 0.064 0.000 0.284 545 V C -0.324 175.415 176.094 -0.591 0.000 1.018 545 V CA -0.789 61.008 62.300 -0.837 0.000 0.841 545 V CB 1.335 32.182 31.823 -1.627 0.000 0.991 545 V HN 0.621 nan 8.190 nan 0.000 0.437 546 D N 4.013 124.220 120.400 -0.322 0.000 2.256 546 D HA 0.469 5.148 4.640 0.064 0.000 0.240 546 D C 0.247 176.483 176.300 -0.108 0.000 1.062 546 D CA -0.274 53.623 54.000 -0.170 0.000 0.832 546 D CB 1.958 42.689 40.800 -0.115 0.000 1.135 546 D HN 0.420 nan 8.370 nan 0.000 0.484 547 L N 2.426 123.625 121.223 -0.040 0.000 2.910 547 L HA 0.186 4.564 4.340 0.064 0.000 0.252 547 L C 0.618 177.495 176.870 0.013 0.000 1.195 547 L CA -0.200 54.640 54.840 -0.000 0.000 1.003 547 L CB 0.401 42.489 42.059 0.050 0.000 1.328 547 L HN 0.240 nan 8.230 nan 0.000 0.540 548 T N 0.878 115.436 114.554 0.006 0.000 2.908 548 T HA 0.280 4.668 4.350 0.064 0.000 0.301 548 T C 1.233 175.938 174.700 0.009 0.000 1.019 548 T CA 1.298 63.407 62.100 0.015 0.000 1.152 548 T CB 1.025 69.899 68.868 0.010 0.000 0.966 548 T HN 0.642 nan 8.240 nan 0.000 0.540 549 G N 2.877 111.688 108.800 0.018 0.000 2.259 549 G HA2 -0.178 3.820 3.960 0.064 0.000 0.217 549 G HA3 -0.178 3.820 3.960 0.064 0.000 0.217 549 G C -0.016 174.897 174.900 0.021 0.000 1.001 549 G CA -0.599 44.510 45.100 0.014 0.000 0.627 549 G HN 0.610 nan 8.290 nan 0.000 0.501 550 E N 1.025 121.241 120.200 0.027 0.000 2.290 550 E HA 0.243 4.631 4.350 0.064 0.000 0.277 550 E C 0.211 176.849 176.600 0.062 0.000 1.035 550 E CA -0.477 55.945 56.400 0.037 0.000 0.873 550 E CB 0.958 30.676 29.700 0.030 0.000 1.029 550 E HN 0.341 nan 8.360 nan 0.000 0.419 551 N N 4.087 122.837 118.700 0.083 0.000 3.178 551 N HA 0.047 4.825 4.740 0.064 0.000 0.300 551 N C -0.640 175.001 175.510 0.219 0.000 1.242 551 N CA -0.063 53.070 53.050 0.138 0.000 1.192 551 N CB -0.535 38.032 38.487 0.133 0.000 1.463 551 N HN 0.358 nan 8.380 nan 0.000 0.539 552 I N 2.933 123.593 120.570 0.150 0.000 2.416 552 I HA 0.148 4.356 4.170 0.064 0.000 0.288 552 I C -0.280 175.954 176.117 0.195 0.000 1.051 552 I CA -0.682 60.682 61.300 0.107 0.000 1.375 552 I CB -0.038 37.995 38.000 0.054 0.000 1.407 552 I HN 0.306 nan 8.210 nan 0.000 0.516 553 Y N 5.865 126.215 120.300 0.083 0.000 2.562 553 Y HA 0.553 5.140 4.550 0.062 0.000 0.345 553 Y C -2.883 173.114 175.900 0.162 0.000 1.045 553 Y CA -3.008 55.155 58.100 0.105 0.000 1.028 553 Y CB 1.321 39.835 38.460 0.090 0.000 1.297 553 Y HN 0.274 nan 8.280 nan 0.000 0.463 554 P HA 0.239 nan 4.420 nan 0.000 0.230 554 P C 0.119 177.627 177.300 0.346 0.000 1.791 554 P CA 0.439 63.700 63.100 0.269 0.000 1.020 554 P CB -0.061 31.791 31.700 0.253 0.000 1.977 555 G N 0.155 109.117 108.800 0.269 0.000 4.908 555 G HA2 0.511 4.510 3.960 0.064 0.000 0.267 555 G HA3 0.511 4.510 3.960 0.064 0.000 0.267 555 G C 0.087 175.228 174.900 0.401 0.000 0.958 555 G CA -0.135 45.300 45.100 0.558 0.000 0.743 555 G HN 0.642 nan 8.290 nan 0.000 0.410 556 G N -0.865 108.014 108.800 0.131 0.000 2.340 556 G HA2 0.311 4.309 3.960 0.064 0.000 0.298 556 G HA3 0.311 4.309 3.960 0.064 0.000 0.298 556 G C 0.148 175.081 174.900 0.055 0.000 1.498 556 G CA -0.458 44.704 45.100 0.103 0.000 0.847 556 G HN -0.090 nan 8.290 nan 0.000 0.594 557 Q N -0.028 119.807 119.800 0.058 0.000 2.084 557 Q HA -0.078 4.300 4.340 0.064 0.000 0.202 557 Q C 2.578 178.622 176.000 0.073 0.000 0.978 557 Q CA 2.121 57.969 55.803 0.075 0.000 0.844 557 Q CB -0.178 28.595 28.738 0.059 0.000 0.898 557 Q HN 0.476 nan 8.270 nan 0.000 0.426 558 S N 0.642 116.366 115.700 0.041 0.000 2.439 558 S HA 0.088 4.596 4.470 0.064 0.000 0.224 558 S C 2.027 176.604 174.600 -0.038 0.000 1.029 558 S CA 0.578 58.789 58.200 0.019 0.000 0.946 558 S CB 0.016 63.236 63.200 0.034 0.000 0.797 558 S HN 0.439 nan 8.310 nan 0.000 0.504 559 A N 1.264 124.020 122.820 -0.107 0.000 1.933 559 A HA -0.167 4.191 4.320 0.064 0.000 0.218 559 A C 2.381 179.779 177.584 -0.309 0.000 1.175 559 A CA 1.668 53.499 52.037 -0.343 0.000 0.628 559 A CB -1.251 17.287 19.000 -0.771 0.000 0.814 559 A HN 0.784 nan 8.150 nan 0.000 0.444 560 C N -0.667 118.556 119.300 -0.128 0.000 2.576 560 C HA 0.501 4.999 4.460 0.064 0.000 0.267 560 C C 1.038 176.029 174.990 0.003 0.000 1.364 560 C CA -0.184 58.836 59.018 0.004 0.000 1.723 560 C CB -1.760 26.120 27.740 0.233 0.000 1.778 560 C HN 0.611 nan 8.230 nan 0.000 0.572 561 R N -0.869 119.585 120.500 -0.075 0.000 2.808 561 R HA 0.821 5.200 4.340 0.064 0.000 0.272 561 R C -1.258 174.947 176.300 -0.159 0.000 0.995 561 R CA -0.711 55.247 56.100 -0.237 0.000 0.917 561 R CB 0.888 30.899 30.300 -0.483 0.000 1.217 561 R HN -0.023 nan 8.270 nan 0.000 0.471 562 R N 1.113 121.505 120.500 -0.179 0.000 2.515 562 R HA 0.235 4.613 4.340 0.064 0.000 0.291 562 R C -1.308 174.956 176.300 -0.059 0.000 1.046 562 R CA -0.703 55.351 56.100 -0.078 0.000 0.914 562 R CB 2.067 32.351 30.300 -0.026 0.000 1.191 562 R HN 0.874 nan 8.270 nan 0.000 0.435 563 E N 2.384 122.577 120.200 -0.012 0.000 2.249 563 E HA 0.475 4.863 4.350 0.064 0.000 0.280 563 E C -1.019 175.620 176.600 0.065 0.000 1.016 563 E CA -0.649 55.787 56.400 0.060 0.000 0.830 563 E CB 1.316 31.117 29.700 0.168 0.000 1.081 563 E HN 0.208 nan 8.360 nan 0.000 0.395 564 V N 4.324 124.336 119.914 0.164 0.000 2.668 564 V HA 0.229 4.387 4.120 0.064 0.000 0.304 564 V C -0.810 175.479 176.094 0.325 0.000 1.071 564 V CA -0.869 61.558 62.300 0.210 0.000 0.894 564 V CB 1.750 33.766 31.823 0.322 0.000 1.008 564 V HN 0.741 nan 8.190 nan 0.000 0.425 565 Q N 4.295 124.253 119.800 0.263 0.000 2.293 565 Q HA 0.764 5.142 4.340 0.064 0.000 0.261 565 Q C -1.230 174.918 176.000 0.247 0.000 0.960 565 Q CA -0.432 55.493 55.803 0.202 0.000 0.882 565 Q CB 2.467 31.303 28.738 0.163 0.000 1.275 565 Q HN 0.765 nan 8.270 nan 0.000 0.445 566 F N -0.817 119.157 119.950 0.041 0.000 2.599 566 F HA 0.754 5.319 4.527 0.063 0.000 0.311 566 F C -0.999 174.783 175.800 -0.031 0.000 1.076 566 F CA -1.245 56.752 58.000 -0.004 0.000 0.937 566 F CB 1.693 40.690 39.000 -0.004 0.000 1.282 566 F HN 0.312 nan 8.300 nan 0.000 0.460 567 R N 2.352 122.881 120.500 0.049 0.000 2.686 567 R HA 0.794 5.172 4.340 0.064 0.000 0.283 567 R C -2.229 174.072 176.300 0.001 0.000 0.978 567 R CA -0.849 55.223 56.100 -0.048 0.000 0.897 567 R CB 2.109 32.336 30.300 -0.123 0.000 1.192 567 R HN 0.841 nan 8.270 nan 0.000 0.457 568 I N 2.575 123.124 120.570 -0.035 0.000 2.436 568 I HA 0.533 4.741 4.170 0.064 0.000 0.289 568 I C -0.624 175.245 176.117 -0.413 0.000 1.010 568 I CA -0.313 60.936 61.300 -0.085 0.000 1.098 568 I CB 2.113 40.195 38.000 0.137 0.000 1.266 568 I HN 0.712 nan 8.210 nan 0.000 0.434 569 A N 4.238 126.833 122.820 -0.375 0.000 2.386 569 A HA 0.958 5.316 4.320 0.064 0.000 0.311 569 A C -0.323 177.050 177.584 -0.352 0.000 1.068 569 A CA -0.574 51.186 52.037 -0.463 0.000 0.743 569 A CB 1.318 20.155 19.000 -0.272 0.000 1.258 569 A HN 0.808 nan 8.150 nan 0.000 0.429 570 A N 2.427 125.023 122.820 -0.372 0.000 2.259 570 A HA 0.771 5.129 4.320 0.064 0.000 0.278 570 A C -2.505 175.023 177.584 -0.093 0.000 1.107 570 A CA -1.557 50.429 52.037 -0.086 0.000 0.828 570 A CB -0.529 18.477 19.000 0.011 0.000 1.111 570 A HN 0.573 nan 8.150 nan 0.000 0.498 571 P HA 0.039 nan 4.420 nan 0.000 0.267 571 P C -0.415 176.842 177.300 -0.071 0.000 1.200 571 P CA 0.097 63.180 63.100 -0.029 0.000 0.772 571 P CB 0.289 32.011 31.700 0.036 0.000 0.855 572 Q N 1.687 121.454 119.800 -0.054 0.000 2.315 572 Q HA 0.157 4.536 4.340 0.064 0.000 0.289 572 Q C 1.273 177.243 176.000 -0.049 0.000 1.044 572 Q CA 1.325 57.097 55.803 -0.052 0.000 0.920 572 Q CB -0.418 28.296 28.738 -0.041 0.000 1.214 572 Q HN 0.811 nan 8.270 nan 0.000 0.392 573 G N 2.210 110.980 108.800 -0.050 0.000 2.205 573 G HA2 -0.324 3.674 3.960 0.064 0.000 0.261 573 G HA3 -0.324 3.674 3.960 0.064 0.000 0.261 573 G C 0.226 175.080 174.900 -0.077 0.000 0.980 573 G CA 0.547 45.620 45.100 -0.045 0.000 0.632 573 G HN 0.864 nan 8.290 nan 0.000 0.533 574 T N -1.771 112.693 114.554 -0.150 0.000 2.874 574 T HA 0.597 4.986 4.350 0.064 0.000 0.281 574 T C 1.014 175.537 174.700 -0.296 0.000 0.994 574 T CA 0.970 62.891 62.100 -0.297 0.000 1.015 574 T CB 1.740 70.219 68.868 -0.648 0.000 1.028 574 T HN 1.127 nan 8.240 nan 0.000 0.523 575 T N -2.160 112.208 114.554 -0.309 0.000 3.332 575 T HA 0.158 4.547 4.350 0.064 0.000 0.304 575 T C 0.665 175.342 174.700 -0.039 0.000 0.971 575 T CA -0.508 61.515 62.100 -0.129 0.000 0.954 575 T CB -0.725 68.124 68.868 -0.031 0.000 1.175 575 T HN 0.774 nan 8.240 nan 0.000 0.519 576 Y N -1.426 118.937 120.300 0.105 0.000 2.500 576 Y HA 0.431 5.019 4.550 0.064 0.000 0.270 576 Y C 0.940 176.915 175.900 0.125 0.000 1.134 576 Y CA -2.739 55.416 58.100 0.090 0.000 1.293 576 Y CB -0.381 38.120 38.460 0.068 0.000 1.063 576 Y HN 0.406 nan 8.280 nan 0.000 0.534 577 W N 4.424 125.728 121.300 0.008 0.000 2.385 577 W HA 0.049 4.747 4.660 0.063 0.000 0.336 577 W C -0.883 175.639 176.519 0.005 0.000 1.351 577 W CA 0.395 57.760 57.345 0.033 0.000 1.295 577 W CB 0.502 29.929 29.460 -0.055 0.000 1.239 577 W HN 0.210 nan 8.180 nan 0.000 0.565 578 N N 8.306 126.693 118.700 -0.522 0.000 2.573 578 N HA 0.255 5.033 4.740 0.064 0.000 0.262 578 N C -1.761 173.290 175.510 -0.765 0.000 1.029 578 N CA -2.204 50.564 53.050 -0.470 0.000 0.882 578 N CB 1.679 40.033 38.487 -0.222 0.000 1.204 578 N HN 0.163 nan 8.380 nan 0.000 0.519 579 P HA -0.016 nan 4.420 nan 0.000 0.231 579 P C 0.376 177.323 177.300 -0.587 0.000 1.168 579 P CA 0.654 63.204 63.100 -0.917 0.000 0.779 579 P CB 0.527 31.459 31.700 -1.280 0.000 0.844 580 K N 0.806 121.023 120.400 -0.305 0.000 2.362 580 K HA -0.066 4.292 4.320 0.064 0.000 0.200 580 K C 1.173 177.767 176.600 -0.010 0.000 1.046 580 K CA 1.149 57.418 56.287 -0.031 0.000 0.952 580 K CB -0.389 32.113 32.500 0.004 0.000 0.753 580 K HN 0.261 nan 8.250 nan 0.000 0.466 581 N N 0.422 119.077 118.700 -0.076 0.000 2.235 581 N HA -0.013 4.765 4.740 0.064 0.000 0.209 581 N C -0.805 174.709 175.510 0.007 0.000 1.122 581 N CA -0.018 53.019 53.050 -0.022 0.000 0.845 581 N CB 0.162 38.631 38.487 -0.031 0.000 1.004 581 N HN -0.124 nan 8.380 nan 0.000 0.499 582 D N 0.668 121.064 120.400 -0.006 0.000 2.277 582 D HA 0.079 4.757 4.640 0.064 0.000 0.249 582 D C 0.704 177.082 176.300 0.129 0.000 1.134 582 D CA -0.593 53.439 54.000 0.053 0.000 0.863 582 D CB 0.838 41.644 40.800 0.010 0.000 1.143 582 D HN -0.013 nan 8.370 nan 0.000 0.458 583 F N 2.364 122.316 119.950 0.003 0.000 2.087 583 F HA -0.284 4.280 4.527 0.063 0.000 0.299 583 F C 1.934 177.728 175.800 -0.010 0.000 1.100 583 F CA 1.640 59.632 58.000 -0.014 0.000 1.226 583 F CB 0.038 39.000 39.000 -0.063 0.000 0.983 583 F HN 0.216 nan 8.300 nan 0.000 0.479 584 S N -1.534 114.152 115.700 -0.024 0.000 2.561 584 S HA -0.120 4.388 4.470 0.064 0.000 0.225 584 S C 1.319 175.914 174.600 -0.010 0.000 0.977 584 S CA 0.404 58.493 58.200 -0.185 0.000 0.926 584 S CB -0.553 62.346 63.200 -0.503 0.000 0.769 584 S HN 0.601 nan 8.310 nan 0.000 0.533 585 Y N 2.017 122.275 120.300 -0.069 0.000 2.503 585 Y HA 0.216 4.804 4.550 0.064 0.000 0.278 585 Y C 0.476 176.372 175.900 -0.006 0.000 1.111 585 Y CA -0.375 57.770 58.100 0.075 0.000 1.270 585 Y CB 0.099 38.624 38.460 0.108 0.000 1.063 585 Y HN 0.059 nan 8.280 nan 0.000 0.548 586 D N 0.439 120.833 120.400 -0.011 0.000 2.434 586 D HA 0.203 4.881 4.640 0.064 0.000 0.252 586 D C 1.303 177.518 176.300 -0.142 0.000 1.185 586 D CA 1.632 55.582 54.000 -0.083 0.000 0.886 586 D CB 0.277 40.999 40.800 -0.131 0.000 1.148 586 D HN 0.572 nan 8.370 nan 0.000 0.483 587 G N 3.158 111.879 108.800 -0.131 0.000 2.189 587 G HA2 -0.313 3.685 3.960 0.064 0.000 0.267 587 G HA3 -0.313 3.685 3.960 0.064 0.000 0.267 587 G C 0.475 175.290 174.900 -0.142 0.000 0.975 587 G CA 0.371 45.398 45.100 -0.121 0.000 0.644 587 G HN 0.668 nan 8.290 nan 0.000 0.537 588 L N 2.268 123.367 121.223 -0.207 0.000 2.601 588 L HA 0.463 4.841 4.340 0.064 0.000 0.277 588 L C -1.527 175.233 176.870 -0.182 0.000 1.219 588 L CA -0.883 53.840 54.840 -0.194 0.000 0.915 588 L CB 0.041 41.926 42.059 -0.289 0.000 1.160 588 L HN -0.010 nan 8.230 nan 0.000 0.494 589 P HA 0.000 nan 4.420 nan 0.000 0.260 589 P C 0.545 177.794 177.300 -0.085 0.000 1.185 589 P CA 0.468 63.526 63.100 -0.071 0.000 0.763 589 P CB 0.365 32.045 31.700 -0.032 0.000 0.776 590 T N -1.101 113.407 114.554 -0.077 0.000 3.035 590 T HA -0.116 4.273 4.350 0.064 0.000 0.268 590 T C 1.463 176.148 174.700 -0.025 0.000 1.109 590 T CA 1.476 63.539 62.100 -0.061 0.000 1.119 590 T CB -0.786 68.056 68.868 -0.044 0.000 0.900 590 T HN 0.459 nan 8.240 nan 0.000 0.503 591 T N -0.934 113.609 114.554 -0.018 0.000 2.764 591 T HA 0.215 4.604 4.350 0.064 0.000 0.243 591 T C 1.748 176.448 174.700 -0.001 0.000 1.065 591 T CA 1.102 63.199 62.100 -0.006 0.000 1.219 591 T CB -0.420 68.445 68.868 -0.004 0.000 0.918 591 T HN 0.444 nan 8.240 nan 0.000 0.409 592 S N -1.070 114.630 115.700 -0.000 0.000 3.917 592 S HA 0.036 4.544 4.470 0.064 0.000 0.094 592 S C 0.262 174.870 174.600 0.013 0.000 0.815 592 S CA 0.503 58.706 58.200 0.005 0.000 1.362 592 S CB -1.170 62.034 63.200 0.007 0.000 0.819 592 S HN 0.822 nan 8.310 nan 0.000 0.731 593 T N 3.957 118.517 114.554 0.011 0.000 2.775 593 T HA 0.476 4.864 4.350 0.064 0.000 0.287 593 T C 0.507 175.221 174.700 0.024 0.000 0.909 593 T CA 0.406 62.517 62.100 0.019 0.000 1.081 593 T CB -0.516 68.360 68.868 0.013 0.000 0.891 593 T HN 0.841 nan 8.240 nan 0.000 0.544 594 V N 4.595 124.534 119.914 0.041 0.000 2.788 594 V HA 0.426 4.584 4.120 0.064 0.000 0.307 594 V C 0.130 176.254 176.094 0.051 0.000 1.069 594 V CA -0.674 61.658 62.300 0.052 0.000 1.173 594 V CB 0.386 32.260 31.823 0.084 0.000 0.925 594 V HN 0.823 nan 8.190 nan 0.000 0.492 595 N N 1.538 120.265 118.700 0.046 0.000 2.242 595 N HA 0.363 5.142 4.740 0.064 0.000 0.292 595 N C -0.561 174.985 175.510 0.059 0.000 1.125 595 N CA -0.561 52.513 53.050 0.040 0.000 0.783 595 N CB 2.099 40.598 38.487 0.021 0.000 1.558 595 N HN 0.848 nan 8.380 nan 0.000 0.472 596 T N 0.809 115.401 114.554 0.063 0.000 2.908 596 T HA 0.216 4.604 4.350 0.064 0.000 0.301 596 T C 0.578 175.351 174.700 0.122 0.000 1.019 596 T CA -0.055 62.109 62.100 0.107 0.000 1.152 596 T CB -0.072 68.860 68.868 0.107 0.000 0.966 596 T HN 0.337 nan 8.240 nan 0.000 0.540 597 V N 1.137 121.150 119.914 0.165 0.000 2.864 597 V HA 0.810 4.969 4.120 0.064 0.000 0.314 597 V C 0.666 176.816 176.094 0.094 0.000 1.073 597 V CA -0.690 61.668 62.300 0.097 0.000 0.956 597 V CB 1.955 33.815 31.823 0.062 0.000 1.023 597 V HN 0.875 nan 8.190 nan 0.000 0.435 598 T N -1.341 113.176 114.554 -0.062 0.000 3.085 598 T HA 0.156 4.544 4.350 0.064 0.000 0.264 598 T C 0.648 175.253 174.700 -0.159 0.000 1.019 598 T CA 0.463 62.422 62.100 -0.235 0.000 0.910 598 T CB -0.609 68.100 68.868 -0.265 0.000 1.059 598 T HN 0.847 nan 8.240 nan 0.000 0.542 599 N N 1.215 119.850 118.700 -0.108 0.000 2.204 599 N HA 0.221 4.999 4.740 0.064 0.000 0.219 599 N C -0.061 175.542 175.510 0.155 0.000 1.151 599 N CA -0.560 52.417 53.050 -0.122 0.000 0.867 599 N CB -0.076 38.028 38.487 -0.639 0.000 1.043 599 N HN 0.481 nan 8.380 nan 0.000 0.516 600 I N 1.964 122.651 120.570 0.194 0.000 2.778 600 I HA 0.275 4.483 4.170 0.064 0.000 0.285 600 I C -2.372 173.926 176.117 0.302 0.000 1.236 600 I CA -2.040 59.451 61.300 0.319 0.000 1.089 600 I CB 1.004 39.187 38.000 0.305 0.000 1.601 600 I HN -0.208 nan 8.210 nan 0.000 0.573 601 P HA -0.024 nan 4.420 nan 0.000 0.264 601 P C -0.319 177.113 177.300 0.221 0.000 1.183 601 P CA 0.322 63.529 63.100 0.178 0.000 0.763 601 P CB 1.389 33.173 31.700 0.141 0.000 0.807 602 V N 4.818 124.771 119.914 0.065 0.000 2.483 602 V HA 0.334 4.492 4.120 0.064 0.000 0.295 602 V C -0.288 175.714 176.094 -0.152 0.000 1.035 602 V CA -0.343 62.056 62.300 0.164 0.000 0.896 602 V CB 0.787 32.751 31.823 0.235 0.000 0.986 602 V HN 0.401 nan 8.190 nan 0.000 0.447 603 Y N 1.427 121.839 120.300 0.187 0.000 2.446 603 Y HA 0.582 5.170 4.550 0.064 0.000 0.345 603 Y C -0.121 175.850 175.900 0.118 0.000 0.984 603 Y CA -1.277 56.906 58.100 0.140 0.000 1.058 603 Y CB 1.670 40.202 38.460 0.120 0.000 1.220 603 Y HN 0.545 nan 8.280 nan 0.000 0.455 604 D N 2.575 123.100 120.400 0.208 0.000 2.440 604 D HA 0.140 4.818 4.640 0.064 0.000 0.239 604 D C -0.046 176.342 176.300 0.147 0.000 1.084 604 D CA -0.171 53.921 54.000 0.152 0.000 0.843 604 D CB 0.347 41.213 40.800 0.110 0.000 1.097 604 D HN 0.780 nan 8.370 nan 0.000 0.531 605 N N 3.319 122.098 118.700 0.130 0.000 2.727 605 N HA -0.275 4.503 4.740 0.064 0.000 0.249 605 N C 0.826 176.410 175.510 0.124 0.000 1.048 605 N CA 0.835 53.948 53.050 0.105 0.000 0.714 605 N CB -0.840 37.696 38.487 0.082 0.000 0.959 605 N HN 0.800 nan 8.380 nan 0.000 0.544 606 G N -1.829 107.074 108.800 0.171 0.000 2.179 606 G HA2 -0.299 3.699 3.960 0.064 0.000 0.260 606 G HA3 -0.299 3.699 3.960 0.064 0.000 0.260 606 G C 0.027 175.112 174.900 0.309 0.000 0.977 606 G CA 0.394 45.607 45.100 0.189 0.000 0.641 606 G HN 0.482 nan 8.290 nan 0.000 0.533 607 V N 1.421 121.501 119.914 0.276 0.000 2.370 607 V HA 0.424 4.582 4.120 0.064 0.000 0.279 607 V C 0.839 177.035 176.094 0.169 0.000 1.029 607 V CA -0.728 61.709 62.300 0.227 0.000 0.870 607 V CB 1.636 33.536 31.823 0.129 0.000 0.984 607 V HN 0.400 nan 8.190 nan 0.000 0.451 608 K N 3.352 123.794 120.400 0.070 0.000 2.447 608 K HA 0.153 4.512 4.320 0.064 0.000 0.281 608 K C 0.711 177.236 176.600 -0.126 0.000 1.031 608 K CA 0.158 56.246 56.287 -0.331 0.000 1.019 608 K CB 0.820 33.127 32.500 -0.321 0.000 0.918 608 K HN 0.665 nan 8.250 nan 0.000 0.476 609 V N 2.104 121.955 119.914 -0.105 0.000 3.612 609 V HA 0.397 4.555 4.120 0.064 0.000 0.268 609 V C -0.263 175.903 176.094 0.119 0.000 1.365 609 V CA -0.289 62.025 62.300 0.023 0.000 1.044 609 V CB -0.267 31.591 31.823 0.059 0.000 0.820 609 V HN 0.635 nan 8.190 nan 0.000 0.444 610 F N 0.740 120.623 119.950 -0.113 0.000 2.628 610 F HA 0.780 5.346 4.527 0.065 0.000 0.309 610 F C 0.161 175.921 175.800 -0.067 0.000 1.108 610 F CA 0.336 58.295 58.000 -0.069 0.000 0.971 610 F CB 1.424 40.400 39.000 -0.039 0.000 1.279 610 F HN 0.620 nan 8.300 nan 0.000 0.441 611 G N 3.885 112.169 108.800 -0.859 0.000 2.728 611 G HA2 -0.062 3.936 3.960 0.064 0.000 0.294 611 G HA3 -0.062 3.936 3.960 0.064 0.000 0.294 611 G C -1.850 172.906 174.900 -0.239 0.000 1.342 611 G CA -0.668 44.086 45.100 -0.576 0.000 0.866 611 G HN 0.889 nan 8.290 nan 0.000 0.534 612 N N 0.246 118.901 118.700 -0.075 0.000 2.312 612 N HA 0.516 5.295 4.740 0.064 0.000 0.296 612 N C -0.546 175.015 175.510 0.084 0.000 1.193 612 N CA -0.624 52.438 53.050 0.021 0.000 0.773 612 N CB 2.098 40.635 38.487 0.084 0.000 1.435 612 N HN 0.716 nan 8.380 nan 0.000 0.484 613 E N 0.903 121.020 120.200 -0.138 0.000 2.250 613 E HA 0.395 4.783 4.350 0.064 0.000 0.265 613 E C -1.911 174.066 176.600 -1.038 0.000 1.033 613 E CA -1.559 54.491 56.400 -0.584 0.000 0.888 613 E CB 0.803 30.320 29.700 -0.305 0.000 1.151 613 E HN 0.343 nan 8.360 nan 0.000 0.412 614 P HA 0.000 nan 4.420 nan 0.000 0.216 614 P CA 0.000 62.119 63.100 -1.636 0.000 0.800 614 P CB 0.000 30.926 31.700 -1.289 0.000 0.726