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 1vld_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MGEVVRLTNS STGGPVFVYV KDGKIIRMTP MDFDDAVDAP SWKIEARGKT DATA SEQUENCE FTPPRKTSIA PYTAGFKSMI YSDLRIPYPM KRKSFDPNGE RNPQLRGAGL DATA SEQUENCE SKQDPWSDYE RISWDEATDI VVAEINRIKH AYGPSAILST PSSHHMWGNV DATA SEQUENCE GYRHSTYFRF MNMMGFTYAD HNPDSWEGWH WGGMHMWGFS WRLGNPEQYD DATA SEQUENCE LLEDGLKHAE MIVFWSSDPE TNSGIYAGFE SNIRRQWLKD LGVDFVFIDP DATA SEQUENCE HMNHTARLVA DKWFSPKIGT DHALSFAIAY TWLKEDSYDK EYVAANAHGF DATA SEQUENCE EEWADYVLGK TDGTPKTCEW AEEESGVPAC EIRALARQWA KKNTYLAAGG DATA SEQUENCE LGGWGGACRA SHGIEWARGM IALATMQGMG KPGSNMWSTT QGVPLDYEFY DATA SEQUENCE FPGYAEGGIS GDCENSAAGF KFAWRMFDGK TTFPSPSNLN TSAGQHIPRL DATA SEQUENCE KIPECIMGGK FQWSGKGFAG GDISHQLHQY EYPAPGYSKI KMFWKYGGPH DATA SEQUENCE LGTMTATNRY AKMYTHDSLE FVVSQSIWFE GEVPFADIIL PACTNFERWD DATA SEQUENCE ISEFANCSGY IPDNYQLCNH RVISLQAKCI EPVGESMSDY EIYRLFAKKL DATA SEQUENCE NIEEMFSEGK DELAWCEQYF NATDMPKYMT WDEFFKKGYF VVPDNPNRKK DATA SEQUENCE TVALRWFAEG REKDTPDWGP RLNNQVCRKG LQTTTGKVEF IATSLKNFEE DATA SEQUENCE QGYIDEHRPS MHTYVPAWES QKHSPLAVKY PLGMLSPHPR FSMHTMGDGK DATA SEQUENCE NSYMNYIKDH RVEVDGYKYW IMRVNSIDAE ARGIKNGDLI RAYNDRGSVI DATA SEQUENCE LAAQVTECLQ PGTVHSYESC AVYDPLGTAG KSADRGGCIN ILTPDRYISK DATA SEQUENCE YACGMANNTA LVEIEKWDGD KYEIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 G N -0.600 108.214 108.800 0.022 0.000 2.684 2 G HA2 0.737 4.605 3.960 -0.153 0.000 0.290 2 G HA3 0.737 4.605 3.960 -0.153 0.000 0.290 2 G C -1.172 173.744 174.900 0.027 0.000 1.425 2 G CA -0.579 44.536 45.100 0.025 0.000 0.822 2 G HN -0.090 nan 8.290 nan 0.000 0.482 3 E N -0.678 119.538 120.200 0.027 0.000 2.376 3 E HA 0.353 4.611 4.350 -0.153 0.000 0.254 3 E C 0.147 176.772 176.600 0.040 0.000 1.213 3 E CA -0.448 55.970 56.400 0.029 0.000 0.945 3 E CB 1.691 31.406 29.700 0.024 0.000 1.057 3 E HN 0.168 nan 8.360 nan 0.000 0.479 4 V N 1.406 121.351 119.914 0.051 0.000 2.530 4 V HA 0.151 4.179 4.120 -0.153 0.000 0.282 4 V C 0.268 176.402 176.094 0.067 0.000 1.048 4 V CA -0.362 61.987 62.300 0.081 0.000 0.997 4 V CB 1.290 33.185 31.823 0.119 0.000 0.987 4 V HN 0.282 nan 8.190 nan 0.000 0.477 5 V N 5.376 125.320 119.914 0.051 0.000 2.628 5 V HA 0.509 4.537 4.120 -0.153 0.000 0.306 5 V C 0.082 176.120 176.094 -0.093 0.000 1.045 5 V CA -0.923 61.371 62.300 -0.010 0.000 0.905 5 V CB 2.000 33.819 31.823 -0.007 0.000 0.997 5 V HN 0.845 nan 8.190 nan 0.000 0.436 6 R N 3.835 124.208 120.500 -0.212 0.000 2.229 6 R HA 0.675 4.923 4.340 -0.153 0.000 0.328 6 R C -1.258 174.883 176.300 -0.266 0.000 1.009 6 R CA -0.329 55.495 56.100 -0.460 0.000 0.864 6 R CB 0.630 30.547 30.300 -0.639 0.000 1.085 6 R HN 0.678 nan 8.270 nan 0.000 0.453 7 L N 1.972 123.081 121.223 -0.191 0.000 2.271 7 L HA 0.595 4.844 4.340 -0.153 0.000 0.265 7 L C 0.189 177.084 176.870 0.042 0.000 1.013 7 L CA -1.042 53.759 54.840 -0.065 0.000 0.820 7 L CB 2.265 44.300 42.059 -0.040 0.000 1.352 7 L HN 0.704 nan 8.230 nan 0.000 0.443 8 T N -1.985 112.593 114.554 0.040 0.000 2.908 8 T HA 0.608 4.866 4.350 -0.153 0.000 0.290 8 T C -0.616 174.066 174.700 -0.031 0.000 1.034 8 T CA -0.695 61.442 62.100 0.061 0.000 1.010 8 T CB 2.480 71.393 68.868 0.076 0.000 1.068 8 T HN 0.577 nan 8.240 nan 0.000 0.481 9 N N -0.495 118.157 118.700 -0.080 0.000 3.373 9 N HA 0.511 5.159 4.740 -0.153 0.000 0.275 9 N C -1.578 173.822 175.510 -0.182 0.000 1.489 9 N CA -0.422 52.503 53.050 -0.208 0.000 0.872 9 N CB 1.814 39.991 38.487 -0.517 0.000 1.555 9 N HN 0.768 nan 8.380 nan 0.000 0.500 10 S N -1.114 114.455 115.700 -0.218 0.000 2.880 10 S HA 0.875 5.253 4.470 -0.153 0.000 0.308 10 S C -1.445 173.099 174.600 -0.093 0.000 1.195 10 S CA 0.285 58.432 58.200 -0.088 0.000 0.866 10 S CB 0.739 64.030 63.200 0.152 0.000 1.254 10 S HN 1.007 nan 8.310 nan 0.000 0.571 11 S N -0.609 114.984 115.700 -0.178 0.000 2.671 11 S HA 0.305 4.683 4.470 -0.153 0.000 0.270 11 S C 0.293 174.566 174.600 -0.546 0.000 1.166 11 S CA 0.302 58.398 58.200 -0.174 0.000 0.868 11 S CB 0.241 63.324 63.200 -0.195 0.000 1.190 11 S HN 1.166 nan 8.310 nan 0.000 0.494 12 T N -1.968 112.458 114.554 -0.214 0.000 3.148 12 T HA 0.346 4.604 4.350 -0.153 0.000 0.253 12 T C 1.198 175.949 174.700 0.084 0.000 1.134 12 T CA 0.788 62.793 62.100 -0.159 0.000 1.051 12 T CB -0.505 68.499 68.868 0.227 0.000 0.959 12 T HN 1.266 nan 8.240 nan 0.000 0.525 13 G N -0.192 108.608 108.800 -0.001 0.000 3.596 13 G HA2 0.591 4.459 3.960 -0.153 0.000 0.274 13 G HA3 0.591 4.459 3.960 -0.153 0.000 0.274 13 G C 0.519 175.331 174.900 -0.147 0.000 1.007 13 G CA -0.122 44.945 45.100 -0.055 0.000 0.825 13 G HN 0.948 nan 8.290 nan 0.000 0.508 14 G N -0.246 108.428 108.800 -0.210 0.000 2.440 14 G HA2 0.169 4.037 3.960 -0.153 0.000 0.684 14 G HA3 0.169 4.037 3.960 -0.153 0.000 0.684 14 G C -3.432 171.150 174.900 -0.529 0.000 1.309 14 G CA -0.891 43.952 45.100 -0.428 0.000 0.931 14 G HN 0.136 nan 8.290 nan 0.000 0.612 15 P HA 0.594 nan 4.420 nan 0.000 0.276 15 P C -0.063 177.004 177.300 -0.388 0.000 1.244 15 P CA -0.302 62.512 63.100 -0.478 0.000 0.801 15 P CB 1.518 32.901 31.700 -0.527 0.000 1.006 16 V N -2.235 117.514 119.914 -0.276 0.000 3.087 16 V HA 0.557 4.585 4.120 -0.153 0.000 0.306 16 V C -1.199 174.808 176.094 -0.144 0.000 1.187 16 V CA -1.033 61.152 62.300 -0.191 0.000 0.999 16 V CB 1.731 33.564 31.823 0.017 0.000 1.049 16 V HN 0.292 nan 8.190 nan 0.000 0.431 17 F N 1.527 121.450 119.950 -0.045 0.000 2.411 17 F HA 0.703 5.138 4.527 -0.152 0.000 0.350 17 F C 0.124 175.909 175.800 -0.024 0.000 1.114 17 F CA -0.847 57.094 58.000 -0.099 0.000 1.135 17 F CB 2.030 40.956 39.000 -0.123 0.000 1.120 17 F HN 0.383 nan 8.300 nan 0.000 0.495 18 V N 4.820 124.816 119.914 0.138 0.000 2.384 18 V HA 0.221 4.250 4.120 -0.153 0.000 0.287 18 V C -0.804 175.289 176.094 -0.001 0.000 1.020 18 V CA -0.999 61.402 62.300 0.168 0.000 0.850 18 V CB 1.002 32.971 31.823 0.243 0.000 0.987 18 V HN 0.444 nan 8.190 nan 0.000 0.436 19 Y N 3.602 123.968 120.300 0.110 0.000 2.327 19 Y HA 0.592 5.049 4.550 -0.154 0.000 0.336 19 Y C 0.231 176.176 175.900 0.075 0.000 1.035 19 Y CA -0.476 57.665 58.100 0.067 0.000 1.165 19 Y CB 1.544 40.031 38.460 0.046 0.000 1.181 19 Y HN 0.383 nan 8.280 nan 0.000 0.494 20 V N 4.095 124.098 119.914 0.148 0.000 2.735 20 V HA 0.568 4.596 4.120 -0.153 0.000 0.310 20 V C -0.640 175.515 176.094 0.102 0.000 1.061 20 V CA -1.424 60.950 62.300 0.124 0.000 0.913 20 V CB 2.106 33.983 31.823 0.090 0.000 1.005 20 V HN 0.655 nan 8.190 nan 0.000 0.428 21 K N 2.318 122.774 120.400 0.093 0.000 2.565 21 K HA 0.352 4.580 4.320 -0.153 0.000 0.251 21 K C -1.083 175.551 176.600 0.057 0.000 0.956 21 K CA -0.463 55.865 56.287 0.069 0.000 0.809 21 K CB 1.429 33.968 32.500 0.064 0.000 1.267 21 K HN 0.755 nan 8.250 nan 0.000 0.438 22 D N 3.161 123.590 120.400 0.048 0.000 2.772 22 D HA -0.175 4.373 4.640 -0.153 0.000 0.233 22 D C 0.512 176.840 176.300 0.046 0.000 1.143 22 D CA 1.814 55.838 54.000 0.040 0.000 0.700 22 D CB -1.194 39.623 40.800 0.027 0.000 1.076 22 D HN 1.134 nan 8.370 nan 0.000 0.430 23 G N 0.088 108.924 108.800 0.060 0.000 2.160 23 G HA2 -0.356 3.512 3.960 -0.153 0.000 0.251 23 G HA3 -0.356 3.512 3.960 -0.153 0.000 0.251 23 G C 0.173 175.131 174.900 0.097 0.000 1.008 23 G CA 0.887 46.030 45.100 0.073 0.000 0.724 23 G HN 0.626 nan 8.290 nan 0.000 0.514 24 K N -0.050 120.411 120.400 0.102 0.000 2.482 24 K HA 0.608 4.836 4.320 -0.153 0.000 0.251 24 K C 0.210 176.919 176.600 0.181 0.000 0.936 24 K CA -1.221 55.148 56.287 0.135 0.000 0.791 24 K CB 1.140 33.660 32.500 0.034 0.000 1.213 24 K HN 0.108 nan 8.250 nan 0.000 0.428 25 I N 6.118 126.863 120.570 0.292 0.000 2.533 25 I HA -0.006 4.072 4.170 -0.153 0.000 0.284 25 I C 1.280 177.531 176.117 0.223 0.000 1.109 25 I CA 0.105 61.555 61.300 0.250 0.000 1.412 25 I CB 0.655 38.791 38.000 0.227 0.000 1.396 25 I HN 0.674 nan 8.210 nan 0.000 0.543 26 I N 5.738 126.421 120.570 0.189 0.000 2.731 26 I HA 0.051 4.129 4.170 -0.153 0.000 0.260 26 I C 0.863 177.061 176.117 0.134 0.000 1.138 26 I CA 0.462 61.848 61.300 0.143 0.000 1.461 26 I CB 0.082 38.152 38.000 0.116 0.000 1.128 26 I HN 0.670 nan 8.210 nan 0.000 0.438 27 R N 0.307 120.917 120.500 0.183 0.000 2.728 27 R HA 0.586 4.834 4.340 -0.153 0.000 0.274 27 R C -1.742 174.709 176.300 0.252 0.000 1.032 27 R CA -0.802 55.394 56.100 0.160 0.000 0.866 27 R CB 1.307 31.635 30.300 0.047 0.000 1.263 27 R HN -0.138 nan 8.270 nan 0.000 0.475 28 M N 1.731 121.451 119.600 0.200 0.000 2.327 28 M HA 0.428 4.816 4.480 -0.153 0.000 0.298 28 M C -0.958 175.449 176.300 0.178 0.000 1.065 28 M CA -0.756 54.676 55.300 0.220 0.000 0.916 28 M CB 2.677 35.374 32.600 0.162 0.000 1.630 28 M HN 0.963 nan 8.290 nan 0.000 0.442 29 T N 0.407 115.088 114.554 0.212 0.000 2.865 29 T HA 0.768 5.026 4.350 -0.153 0.000 0.294 29 T C -3.025 171.710 174.700 0.058 0.000 1.119 29 T CA -1.994 60.192 62.100 0.142 0.000 1.007 29 T CB 2.145 71.135 68.868 0.203 0.000 1.225 29 T HN 0.214 nan 8.240 nan 0.000 0.515 30 P HA 0.330 nan 4.420 nan 0.000 0.275 30 P C -0.579 176.615 177.300 -0.177 0.000 1.270 30 P CA -0.523 62.504 63.100 -0.121 0.000 0.791 30 P CB 0.331 31.973 31.700 -0.097 0.000 1.089 31 M N 0.689 120.067 119.600 -0.370 0.000 2.268 31 M HA 0.263 4.651 4.480 -0.153 0.000 0.344 31 M C -0.381 175.723 176.300 -0.327 0.000 1.106 31 M CA -0.279 54.692 55.300 -0.549 0.000 1.010 31 M CB 1.118 33.154 32.600 -0.941 0.000 1.649 31 M HN 0.158 nan 8.290 nan 0.000 0.443 32 D N 3.166 123.561 120.400 -0.009 0.000 2.193 32 D HA 0.409 4.957 4.640 -0.153 0.000 0.244 32 D C -0.879 175.522 176.300 0.167 0.000 1.064 32 D CA -0.015 53.970 54.000 -0.025 0.000 0.845 32 D CB 1.383 42.236 40.800 0.088 0.000 1.148 32 D HN 0.407 nan 8.370 nan 0.000 0.464 33 F N 0.619 120.566 119.950 -0.005 0.000 2.371 33 F HA 0.092 4.526 4.527 -0.154 0.000 0.329 33 F C 1.258 177.115 175.800 0.095 0.000 1.107 33 F CA -0.766 57.264 58.000 0.051 0.000 1.137 33 F CB 1.172 40.153 39.000 -0.031 0.000 1.214 33 F HN 0.103 nan 8.300 nan 0.000 0.536 34 D N 2.211 122.823 120.400 0.353 0.000 2.454 34 D HA 0.077 4.625 4.640 -0.153 0.000 0.225 34 D C 0.301 176.685 176.300 0.141 0.000 1.081 34 D CA -0.355 53.767 54.000 0.204 0.000 0.864 34 D CB 0.622 41.531 40.800 0.183 0.000 1.040 34 D HN 0.411 nan 8.370 nan 0.000 0.517 35 D N 2.724 123.194 120.400 0.118 0.000 2.354 35 D HA -0.128 4.421 4.640 -0.153 0.000 0.216 35 D C 1.608 177.939 176.300 0.051 0.000 0.970 35 D CA 0.541 54.589 54.000 0.080 0.000 0.905 35 D CB 0.202 41.044 40.800 0.071 0.000 0.903 35 D HN 0.549 nan 8.370 nan 0.000 0.508 36 A N 0.250 123.100 122.820 0.051 0.000 2.067 36 A HA -0.006 4.222 4.320 -0.153 0.000 0.217 36 A C 2.111 179.712 177.584 0.028 0.000 1.156 36 A CA 1.298 53.356 52.037 0.036 0.000 0.683 36 A CB 0.103 19.123 19.000 0.034 0.000 0.808 36 A HN 0.248 nan 8.150 nan 0.000 0.455 37 V N -4.711 115.216 119.914 0.022 0.000 3.426 37 V HA 0.261 4.290 4.120 -0.153 0.000 0.279 37 V C -0.764 175.311 176.094 -0.031 0.000 1.544 37 V CA -0.320 61.982 62.300 0.003 0.000 1.017 37 V CB 0.075 31.890 31.823 -0.013 0.000 0.821 37 V HN 0.167 nan 8.190 nan 0.000 0.432 38 D N 2.895 123.267 120.400 -0.048 0.000 2.280 38 D HA 0.670 5.218 4.640 -0.153 0.000 0.236 38 D C 0.569 176.789 176.300 -0.134 0.000 1.082 38 D CA 0.465 54.371 54.000 -0.156 0.000 0.834 38 D CB 2.013 42.691 40.800 -0.205 0.000 1.100 38 D HN 0.512 nan 8.370 nan 0.000 0.486 39 A N 3.977 126.684 122.820 -0.188 0.000 2.586 39 A HA 0.200 4.428 4.320 -0.153 0.000 0.231 39 A C -1.992 175.558 177.584 -0.057 0.000 1.055 39 A CA -0.477 51.490 52.037 -0.117 0.000 0.756 39 A CB -0.499 18.396 19.000 -0.177 0.000 0.988 39 A HN 0.334 nan 8.150 nan 0.000 0.509 40 P HA 0.181 nan 4.420 nan 0.000 0.269 40 P C -0.086 177.250 177.300 0.060 0.000 1.215 40 P CA -0.008 63.113 63.100 0.035 0.000 0.780 40 P CB 0.572 32.292 31.700 0.032 0.000 0.898 41 S N 0.815 116.553 115.700 0.063 0.000 2.681 41 S HA 0.364 4.743 4.470 -0.153 0.000 0.270 41 S C -0.120 174.457 174.600 -0.038 0.000 1.209 41 S CA -0.676 57.523 58.200 -0.002 0.000 0.988 41 S CB 0.193 63.333 63.200 -0.101 0.000 1.006 41 S HN 0.481 nan 8.310 nan 0.000 0.558 42 W N 0.512 121.827 121.300 0.025 0.000 2.183 42 W HA 0.636 5.206 4.660 -0.151 0.000 0.348 42 W C -0.824 175.721 176.519 0.043 0.000 1.257 42 W CA -0.707 56.648 57.345 0.017 0.000 1.324 42 W CB -0.109 29.346 29.460 -0.007 0.000 1.144 42 W HN 0.397 nan 8.180 nan 0.000 0.622 43 K N 1.350 121.958 120.400 0.345 0.000 2.464 43 K HA 0.606 4.834 4.320 -0.153 0.000 0.253 43 K C -1.141 175.657 176.600 0.330 0.000 0.933 43 K CA -0.907 55.508 56.287 0.213 0.000 0.801 43 K CB 2.760 35.301 32.500 0.068 0.000 1.271 43 K HN 0.365 nan 8.250 nan 0.000 0.430 44 I N 2.510 123.271 120.570 0.318 0.000 2.439 44 I HA 0.194 4.272 4.170 -0.153 0.000 0.285 44 I C -0.822 175.409 176.117 0.189 0.000 1.021 44 I CA -0.788 60.671 61.300 0.265 0.000 1.091 44 I CB 1.926 40.116 38.000 0.317 0.000 1.242 44 I HN 0.486 nan 8.210 nan 0.000 0.439 45 E N 5.302 125.563 120.200 0.101 0.000 2.200 45 E HA 0.721 4.979 4.350 -0.153 0.000 0.283 45 E C -0.630 176.014 176.600 0.073 0.000 1.015 45 E CA -0.233 56.191 56.400 0.041 0.000 0.819 45 E CB 1.656 31.358 29.700 0.003 0.000 1.081 45 E HN 0.644 nan 8.360 nan 0.000 0.397 46 A N 3.103 125.983 122.820 0.100 0.000 2.566 46 A HA 0.521 4.749 4.320 -0.153 0.000 0.297 46 A C -0.657 176.988 177.584 0.102 0.000 1.059 46 A CA -0.946 51.157 52.037 0.109 0.000 0.691 46 A CB 0.950 20.042 19.000 0.153 0.000 1.282 46 A HN 0.702 nan 8.150 nan 0.000 0.401 47 R N 1.050 121.581 120.500 0.051 0.000 3.266 47 R HA -0.268 3.980 4.340 -0.153 0.000 0.245 47 R C 1.259 177.564 176.300 0.010 0.000 0.941 47 R CA 1.335 57.461 56.100 0.043 0.000 0.638 47 R CB -2.009 28.336 30.300 0.076 0.000 1.019 47 R HN 2.555 nan 8.270 nan 0.000 0.462 48 G N -0.816 107.972 108.800 -0.020 0.000 2.284 48 G HA2 -0.400 3.469 3.960 -0.153 0.000 0.261 48 G HA3 -0.400 3.469 3.960 -0.153 0.000 0.261 48 G C 0.215 175.036 174.900 -0.131 0.000 0.997 48 G CA 1.015 46.081 45.100 -0.056 0.000 0.621 48 G HN 0.437 nan 8.290 nan 0.000 0.534 49 K N 0.584 120.858 120.400 -0.210 0.000 2.095 49 K HA 0.608 4.836 4.320 -0.153 0.000 0.252 49 K C -0.411 175.809 176.600 -0.634 0.000 0.977 49 K CA -0.247 55.757 56.287 -0.473 0.000 0.900 49 K CB 1.262 33.338 32.500 -0.707 0.000 1.060 49 K HN 0.067 nan 8.250 nan 0.000 0.449 50 T N 2.077 116.221 114.554 -0.683 0.000 2.771 50 T HA 0.439 4.697 4.350 -0.153 0.000 0.281 50 T C -0.898 173.332 174.700 -0.783 0.000 0.982 50 T CA -0.497 61.290 62.100 -0.522 0.000 0.978 50 T CB 0.108 68.808 68.868 -0.280 0.000 0.930 50 T HN 0.236 nan 8.240 nan 0.000 0.447 51 F N 1.680 121.420 119.950 -0.351 0.000 2.467 51 F HA 0.601 5.038 4.527 -0.150 0.000 0.336 51 F C 0.709 176.270 175.800 -0.399 0.000 1.123 51 F CA -0.784 56.813 58.000 -0.671 0.000 0.964 51 F CB 2.191 40.530 39.000 -1.101 0.000 1.136 51 F HN 0.376 nan 8.300 nan 0.000 0.447 52 T N 4.920 119.382 114.554 -0.153 0.000 2.952 52 T HA 0.470 4.729 4.350 -0.153 0.000 0.305 52 T C -2.782 171.898 174.700 -0.032 0.000 1.064 52 T CA -1.821 60.121 62.100 -0.263 0.000 1.008 52 T CB 1.526 70.274 68.868 -0.201 0.000 1.078 52 T HN 0.335 nan 8.240 nan 0.000 0.459 53 P HA 0.374 nan 4.420 nan 0.000 0.273 53 P C -2.757 174.583 177.300 0.068 0.000 1.250 53 P CA -1.170 61.913 63.100 -0.028 0.000 0.793 53 P CB -0.636 30.943 31.700 -0.202 0.000 1.011 54 P HA 0.223 nan 4.420 nan 0.000 0.275 54 P C 0.185 177.482 177.300 -0.004 0.000 1.228 54 P CA -0.101 63.021 63.100 0.036 0.000 0.786 54 P CB 0.352 32.047 31.700 -0.008 0.000 0.927 55 R N 3.015 123.458 120.500 -0.095 0.000 4.792 55 R HA 0.184 4.432 4.340 -0.153 0.000 0.205 55 R C 0.351 176.222 176.300 -0.714 0.000 1.875 55 R CA 0.244 56.206 56.100 -0.229 0.000 1.588 55 R CB -0.541 29.748 30.300 -0.019 0.000 1.401 55 R HN 0.496 nan 8.270 nan 0.000 0.834 56 K N -0.202 119.641 120.400 -0.929 0.000 2.685 56 K HA 0.122 4.350 4.320 -0.153 0.000 0.290 56 K C -0.858 175.365 176.600 -0.627 0.000 1.018 56 K CA -0.497 55.218 56.287 -0.952 0.000 0.860 56 K CB 1.477 33.714 32.500 -0.438 0.000 1.498 56 K HN 0.124 nan 8.250 nan 0.000 0.390 57 T N -1.178 113.087 114.554 -0.482 0.000 2.910 57 T HA 0.682 4.940 4.350 -0.153 0.000 0.279 57 T C 0.001 174.639 174.700 -0.104 0.000 0.989 57 T CA -0.410 61.589 62.100 -0.169 0.000 0.968 57 T CB 1.272 69.992 68.868 -0.246 0.000 1.135 57 T HN 0.659 nan 8.240 nan 0.000 0.562 58 S N -0.279 115.430 115.700 0.014 0.000 2.632 58 S HA 0.807 5.185 4.470 -0.153 0.000 0.289 58 S C -0.603 174.004 174.600 0.012 0.000 1.115 58 S CA -1.083 57.145 58.200 0.047 0.000 0.889 58 S CB 1.091 64.387 63.200 0.160 0.000 1.116 58 S HN 1.227 nan 8.310 nan 0.000 0.486 59 I N -1.696 118.886 120.570 0.020 0.000 2.934 59 I HA 0.926 5.004 4.170 -0.153 0.000 0.306 59 I C -0.203 175.854 176.117 -0.100 0.000 1.110 59 I CA -1.632 59.621 61.300 -0.078 0.000 1.019 59 I CB 1.581 39.523 38.000 -0.096 0.000 1.227 59 I HN 0.867 nan 8.210 nan 0.000 0.434 60 A N 3.683 126.290 122.820 -0.355 0.000 2.271 60 A HA 0.682 4.910 4.320 -0.153 0.000 0.288 60 A C -1.928 175.386 177.584 -0.449 0.000 1.094 60 A CA -1.572 50.095 52.037 -0.617 0.000 0.828 60 A CB -0.098 18.164 19.000 -1.229 0.000 1.091 60 A HN 0.707 nan 8.150 nan 0.000 0.493 61 P HA -0.215 nan 4.420 nan 0.000 0.215 61 P C 0.908 178.174 177.300 -0.055 0.000 1.157 61 P CA 2.187 65.257 63.100 -0.049 0.000 0.874 61 P CB -0.263 31.532 31.700 0.158 0.000 0.790 62 Y N -2.321 118.017 120.300 0.063 0.000 2.483 62 Y HA -0.033 4.424 4.550 -0.154 0.000 0.291 62 Y C 1.900 177.878 175.900 0.130 0.000 1.143 62 Y CA 1.094 59.233 58.100 0.065 0.000 1.289 62 Y CB -2.255 36.222 38.460 0.028 0.000 0.983 62 Y HN -0.148 nan 8.280 nan 0.000 0.556 63 T N 0.199 114.750 114.554 -0.006 0.000 3.009 63 T HA 0.129 4.388 4.350 -0.153 0.000 0.258 63 T C 2.213 176.971 174.700 0.097 0.000 1.063 63 T CA 0.853 63.000 62.100 0.078 0.000 1.139 63 T CB -0.369 68.454 68.868 -0.076 0.000 0.890 63 T HN 0.530 nan 8.240 nan 0.000 0.471 64 A N 1.047 123.892 122.820 0.041 0.000 2.024 64 A HA 0.132 4.360 4.320 -0.153 0.000 0.220 64 A C 2.128 179.790 177.584 0.130 0.000 1.164 64 A CA 1.654 53.731 52.037 0.067 0.000 0.643 64 A CB -0.673 18.352 19.000 0.041 0.000 0.806 64 A HN 0.506 nan 8.150 nan 0.000 0.451 65 G N -2.994 105.908 108.800 0.169 0.000 3.519 65 G HA2 0.263 4.131 3.960 -0.153 0.000 0.269 65 G HA3 0.263 4.131 3.960 -0.153 0.000 0.269 65 G C 0.732 175.706 174.900 0.125 0.000 1.028 65 G CA 0.198 45.443 45.100 0.241 0.000 0.809 65 G HN 0.325 nan 8.290 nan 0.000 0.521 66 F N 1.497 121.433 119.950 -0.024 0.000 2.346 66 F HA -0.047 4.389 4.527 -0.153 0.000 0.301 66 F C 2.363 178.035 175.800 -0.214 0.000 1.070 66 F CA 1.549 59.486 58.000 -0.104 0.000 1.407 66 F CB 0.318 39.261 39.000 -0.095 0.000 1.072 66 F HN 0.207 nan 8.300 nan 0.000 0.543 67 K N 0.107 120.441 120.400 -0.110 0.000 2.097 67 K HA -0.180 4.048 4.320 -0.153 0.000 0.206 67 K C 2.222 178.632 176.600 -0.316 0.000 1.049 67 K CA 1.550 57.715 56.287 -0.204 0.000 0.933 67 K CB -0.277 32.236 32.500 0.021 0.000 0.717 67 K HN 0.378 nan 8.250 nan 0.000 0.442 68 S N 0.069 115.478 115.700 -0.486 0.000 2.474 68 S HA -0.112 4.266 4.470 -0.153 0.000 0.235 68 S C 1.795 176.126 174.600 -0.448 0.000 0.997 68 S CA 0.941 58.721 58.200 -0.700 0.000 0.949 68 S CB -0.174 62.142 63.200 -1.474 0.000 0.766 68 S HN 0.309 nan 8.310 nan 0.000 0.517 69 M N 0.220 119.513 119.600 -0.512 0.000 2.486 69 M HA 0.292 4.680 4.480 -0.153 0.000 0.264 69 M C 1.837 178.053 176.300 -0.140 0.000 1.125 69 M CA 0.660 55.694 55.300 -0.444 0.000 1.144 69 M CB -0.275 31.827 32.600 -0.829 0.000 1.353 69 M HN 0.286 nan 8.290 nan 0.000 0.466 70 I N -0.886 119.439 120.570 -0.408 0.000 2.233 70 I HA -0.230 3.848 4.170 -0.153 0.000 0.243 70 I C 0.765 176.720 176.117 -0.270 0.000 1.093 70 I CA 1.210 62.285 61.300 -0.376 0.000 1.380 70 I CB -0.093 37.511 38.000 -0.661 0.000 1.067 70 I HN 0.183 nan 8.210 nan 0.000 0.413 71 Y N 1.027 121.282 120.300 -0.075 0.000 2.882 71 Y HA 0.276 4.734 4.550 -0.153 0.000 0.361 71 Y C 0.966 176.842 175.900 -0.040 0.000 1.058 71 Y CA -0.755 57.317 58.100 -0.047 0.000 1.575 71 Y CB -0.517 37.914 38.460 -0.048 0.000 1.383 71 Y HN -0.091 nan 8.280 nan 0.000 0.515 72 S N 1.054 116.827 115.700 0.121 0.000 2.580 72 S HA 0.033 4.411 4.470 -0.153 0.000 0.274 72 S C 1.164 175.838 174.600 0.123 0.000 1.329 72 S CA -0.537 57.730 58.200 0.111 0.000 1.036 72 S CB 0.577 63.908 63.200 0.217 0.000 0.919 72 S HN 0.615 nan 8.310 nan 0.000 0.515 73 D N 3.740 124.190 120.400 0.082 0.000 2.340 73 D HA -0.021 4.527 4.640 -0.153 0.000 0.220 73 D C 1.177 177.544 176.300 0.112 0.000 1.039 73 D CA 0.352 54.382 54.000 0.050 0.000 0.866 73 D CB -0.111 40.691 40.800 0.004 0.000 0.913 73 D HN 0.497 nan 8.370 nan 0.000 0.523 74 L N -0.353 121.004 121.223 0.223 0.000 2.667 74 L HA 0.213 4.461 4.340 -0.153 0.000 0.232 74 L C 0.918 178.052 176.870 0.439 0.000 1.138 74 L CA -0.587 54.488 54.840 0.391 0.000 0.921 74 L CB 0.105 42.349 42.059 0.307 0.000 1.180 74 L HN -0.169 nan 8.230 nan 0.000 0.487 75 R N 1.079 121.768 120.500 0.314 0.000 2.734 75 R HA 0.125 4.374 4.340 -0.153 0.000 0.266 75 R C -0.173 176.153 176.300 0.044 0.000 1.044 75 R CA 0.170 56.330 56.100 0.100 0.000 1.128 75 R CB 0.253 30.554 30.300 0.001 0.000 1.010 75 R HN 0.040 nan 8.270 nan 0.000 0.461 76 I N 7.672 128.179 120.570 -0.105 0.000 2.347 76 I HA 0.091 4.169 4.170 -0.153 0.000 0.294 76 I C -1.426 174.552 176.117 -0.231 0.000 1.090 76 I CA -1.751 59.468 61.300 -0.135 0.000 1.314 76 I CB 1.259 39.152 38.000 -0.177 0.000 1.423 76 I HN 0.635 nan 8.210 nan 0.000 0.503 77 P HA -0.153 nan 4.420 nan 0.000 0.214 77 P C -0.921 176.027 177.300 -0.586 0.000 1.163 77 P CA 1.724 64.413 63.100 -0.685 0.000 0.889 77 P CB 0.105 30.961 31.700 -1.407 0.000 0.790 78 Y N -8.513 111.742 120.300 -0.074 0.000 2.852 78 Y HA 0.521 4.979 4.550 -0.153 0.000 0.350 78 Y C -3.249 172.475 175.900 -0.294 0.000 1.272 78 Y CA -3.639 54.369 58.100 -0.154 0.000 1.086 78 Y CB -0.886 37.510 38.460 -0.107 0.000 1.408 78 Y HN -0.390 nan 8.280 nan 0.000 0.447 79 P HA 0.223 nan 4.420 nan 0.000 0.265 79 P C -0.832 176.444 177.300 -0.040 0.000 1.193 79 P CA 0.693 63.566 63.100 -0.379 0.000 0.765 79 P CB 0.317 31.650 31.700 -0.612 0.000 0.823 80 M N 2.563 122.137 119.600 -0.043 0.000 2.530 80 M HA 0.455 4.843 4.480 -0.153 0.000 0.307 80 M C -0.088 176.303 176.300 0.151 0.000 1.161 80 M CA -0.633 54.722 55.300 0.092 0.000 0.903 80 M CB 2.897 35.511 32.600 0.023 0.000 1.711 80 M HN 0.120 nan 8.290 nan 0.000 0.451 81 K N 1.572 122.122 120.400 0.250 0.000 2.422 81 K HA 0.502 4.730 4.320 -0.153 0.000 0.251 81 K C -1.206 175.524 176.600 0.216 0.000 0.933 81 K CA -0.795 55.642 56.287 0.249 0.000 0.798 81 K CB 2.384 34.995 32.500 0.184 0.000 1.238 81 K HN 0.757 nan 8.250 nan 0.000 0.428 82 R N 3.276 123.836 120.500 0.099 0.000 2.401 82 R HA 0.060 4.308 4.340 -0.153 0.000 0.299 82 R C 0.502 176.791 176.300 -0.019 0.000 1.064 82 R CA 0.312 56.279 56.100 -0.222 0.000 1.000 82 R CB 0.595 30.792 30.300 -0.171 0.000 0.973 82 R HN 0.660 nan 8.270 nan 0.000 0.438 83 K N 1.310 121.653 120.400 -0.095 0.000 2.103 83 K HA -0.129 4.100 4.320 -0.153 0.000 0.207 83 K C 1.478 178.087 176.600 0.015 0.000 1.048 83 K CA 1.971 58.248 56.287 -0.016 0.000 0.930 83 K CB 0.083 32.563 32.500 -0.034 0.000 0.716 83 K HN 0.672 nan 8.250 nan 0.000 0.444 84 S N 0.281 115.988 115.700 0.012 0.000 2.650 84 S HA -0.000 4.378 4.470 -0.153 0.000 0.219 84 S C 0.182 174.856 174.600 0.122 0.000 0.960 84 S CA -0.332 57.895 58.200 0.045 0.000 0.925 84 S CB -0.337 62.881 63.200 0.030 0.000 0.775 84 S HN 0.204 nan 8.310 nan 0.000 0.525 85 F N 2.862 122.812 119.950 0.001 0.000 2.361 85 F HA 0.578 5.014 4.527 -0.153 0.000 0.364 85 F C -0.773 175.055 175.800 0.048 0.000 1.117 85 F CA -1.494 56.534 58.000 0.046 0.000 1.071 85 F CB 1.017 40.067 39.000 0.084 0.000 1.188 85 F HN -0.028 nan 8.300 nan 0.000 0.464 86 D N 8.545 128.572 120.400 -0.621 0.000 2.471 86 D HA 0.406 4.954 4.640 -0.153 0.000 0.245 86 D C -2.106 173.748 176.300 -0.742 0.000 1.116 86 D CA -2.445 51.218 54.000 -0.560 0.000 0.853 86 D CB 2.211 42.865 40.800 -0.243 0.000 1.123 86 D HN 0.193 nan 8.370 nan 0.000 0.540 87 P HA -0.125 nan 4.420 nan 0.000 0.215 87 P C -0.217 176.937 177.300 -0.243 0.000 1.163 87 P CA 1.284 64.093 63.100 -0.485 0.000 0.894 87 P CB 0.164 31.706 31.700 -0.262 0.000 0.791 88 N N -1.159 117.432 118.700 -0.181 0.000 2.455 88 N HA 0.334 4.982 4.740 -0.153 0.000 0.258 88 N C 0.580 176.036 175.510 -0.091 0.000 1.158 88 N CA 0.075 53.064 53.050 -0.102 0.000 0.893 88 N CB 0.384 38.830 38.487 -0.069 0.000 1.173 88 N HN 0.160 nan 8.380 nan 0.000 0.503 89 G N -0.755 107.974 108.800 -0.118 0.000 2.899 89 G HA2 0.124 3.992 3.960 -0.153 0.000 0.137 89 G HA3 0.124 3.992 3.960 -0.153 0.000 0.137 89 G C -1.280 173.574 174.900 -0.076 0.000 1.198 89 G CA -0.504 44.546 45.100 -0.083 0.000 1.126 89 G HN -0.045 nan 8.290 nan 0.000 0.589 90 E N 0.949 121.112 120.200 -0.063 0.000 2.257 90 E HA 0.296 4.554 4.350 -0.153 0.000 0.278 90 E C 0.848 177.422 176.600 -0.043 0.000 1.049 90 E CA -0.169 56.214 56.400 -0.029 0.000 0.876 90 E CB 1.886 31.582 29.700 -0.008 0.000 1.035 90 E HN 0.430 nan 8.360 nan 0.000 0.419 91 R N 1.972 122.486 120.500 0.024 0.000 2.246 91 R HA 0.043 4.291 4.340 -0.153 0.000 0.199 91 R C -0.138 176.308 176.300 0.243 0.000 0.984 91 R CA -0.166 56.017 56.100 0.138 0.000 1.015 91 R CB 0.125 30.587 30.300 0.271 0.000 0.930 91 R HN 0.469 nan 8.270 nan 0.000 0.475 92 N N 0.725 119.511 118.700 0.142 0.000 2.669 92 N HA -0.122 4.526 4.740 -0.153 0.000 0.266 92 N C -2.252 173.352 175.510 0.157 0.000 1.024 92 N CA 0.398 53.523 53.050 0.125 0.000 0.766 92 N CB -0.577 37.970 38.487 0.099 0.000 0.898 92 N HN 0.199 nan 8.380 nan 0.000 0.548 93 P HA -0.192 nan 4.420 nan 0.000 0.216 93 P C 1.707 179.094 177.300 0.144 0.000 1.150 93 P CA 1.223 64.423 63.100 0.166 0.000 0.837 93 P CB 0.118 31.904 31.700 0.144 0.000 0.786 94 Q N -0.081 119.784 119.800 0.109 0.000 2.561 94 Q HA -0.097 4.151 4.340 -0.153 0.000 0.217 94 Q C 1.257 177.319 176.000 0.102 0.000 0.980 94 Q CA 1.276 57.138 55.803 0.099 0.000 0.927 94 Q CB -1.142 27.636 28.738 0.067 0.000 0.980 94 Q HN 0.349 nan 8.270 nan 0.000 0.525 95 L N 0.380 121.664 121.223 0.102 0.000 2.728 95 L HA 0.305 4.553 4.340 -0.153 0.000 0.238 95 L C 0.457 177.367 176.870 0.068 0.000 1.143 95 L CA -0.372 54.512 54.840 0.074 0.000 0.937 95 L CB 0.285 42.376 42.059 0.053 0.000 1.225 95 L HN -0.030 nan 8.230 nan 0.000 0.507 96 R N 0.571 121.146 120.500 0.126 0.000 2.442 96 R HA 0.301 4.550 4.340 -0.153 0.000 0.291 96 R C 1.135 177.514 176.300 0.132 0.000 1.069 96 R CA 0.738 56.921 56.100 0.138 0.000 1.022 96 R CB 0.492 30.946 30.300 0.256 0.000 0.976 96 R HN 0.262 nan 8.270 nan 0.000 0.443 97 G N 1.752 110.484 108.800 -0.113 0.000 2.143 97 G HA2 -0.370 3.499 3.960 -0.153 0.000 0.249 97 G HA3 -0.370 3.499 3.960 -0.153 0.000 0.249 97 G C 0.880 175.685 174.900 -0.159 0.000 0.981 97 G CA 0.308 45.170 45.100 -0.396 0.000 0.665 97 G HN 0.729 nan 8.290 nan 0.000 0.528 98 A N 0.150 122.928 122.820 -0.070 0.000 1.902 98 A HA 0.299 4.527 4.320 -0.153 0.000 0.217 98 A C 2.806 180.362 177.584 -0.046 0.000 1.181 98 A CA 2.288 54.307 52.037 -0.030 0.000 0.623 98 A CB -0.973 18.018 19.000 -0.015 0.000 0.818 98 A HN 1.620 nan 8.150 nan 0.000 0.443 99 G N -0.352 108.410 108.800 -0.063 0.000 2.440 99 G HA2 -0.157 3.712 3.960 -0.153 0.000 0.218 99 G HA3 -0.157 3.712 3.960 -0.153 0.000 0.218 99 G C 1.415 176.286 174.900 -0.049 0.000 1.154 99 G CA 1.213 46.297 45.100 -0.025 0.000 0.767 99 G HN 0.358 nan 8.290 nan 0.000 0.552 100 L N 1.282 122.425 121.223 -0.133 0.000 2.046 100 L HA 0.008 4.256 4.340 -0.153 0.000 0.208 100 L C 2.987 179.791 176.870 -0.110 0.000 1.077 100 L CA 1.758 56.493 54.840 -0.176 0.000 0.747 100 L CB -0.667 41.196 42.059 -0.326 0.000 0.896 100 L HN 0.176 nan 8.230 nan 0.000 0.432 101 S N -0.469 115.192 115.700 -0.065 0.000 2.474 101 S HA -0.130 4.248 4.470 -0.153 0.000 0.235 101 S C 1.313 175.908 174.600 -0.009 0.000 0.997 101 S CA 1.057 59.249 58.200 -0.014 0.000 0.949 101 S CB -0.271 62.943 63.200 0.023 0.000 0.766 101 S HN 0.591 nan 8.310 nan 0.000 0.517 102 K N 0.240 120.632 120.400 -0.014 0.000 2.537 102 K HA 0.341 4.569 4.320 -0.153 0.000 0.206 102 K C -0.522 176.080 176.600 0.002 0.000 1.041 102 K CA -0.249 56.038 56.287 0.001 0.000 1.090 102 K CB 0.256 32.761 32.500 0.008 0.000 0.833 102 K HN -0.161 nan 8.250 nan 0.000 0.493 103 Q N 1.143 120.934 119.800 -0.016 0.000 2.481 103 Q HA -0.203 4.045 4.340 -0.153 0.000 0.272 103 Q C -1.132 174.887 176.000 0.032 0.000 1.157 103 Q CA 1.636 57.432 55.803 -0.010 0.000 0.935 103 Q CB -1.754 26.981 28.738 -0.005 0.000 1.338 103 Q HN 0.652 nan 8.270 nan 0.000 0.494 104 D N -2.289 118.138 120.400 0.044 0.000 2.586 104 D HA 0.290 4.838 4.640 -0.153 0.000 0.254 104 D C -2.203 174.176 176.300 0.131 0.000 1.248 104 D CA -1.845 52.219 54.000 0.105 0.000 0.843 104 D CB 1.052 41.907 40.800 0.091 0.000 1.332 104 D HN -0.167 nan 8.370 nan 0.000 0.523 105 P HA -0.050 nan 4.420 nan 0.000 0.216 105 P C 1.138 178.640 177.300 0.338 0.000 1.153 105 P CA 0.981 64.180 63.100 0.165 0.000 0.848 105 P CB 0.117 31.853 31.700 0.060 0.000 0.787 106 W N 0.312 121.757 121.300 0.241 0.000 2.425 106 W HA -0.093 4.475 4.660 -0.153 0.000 0.277 106 W C 2.618 179.198 176.519 0.102 0.000 1.231 106 W CA 1.542 58.919 57.345 0.053 0.000 1.248 106 W CB -1.414 27.970 29.460 -0.126 0.000 1.117 106 W HN -0.008 nan 8.180 nan 0.000 0.568 107 S N -0.642 115.232 115.700 0.290 0.000 2.442 107 S HA -0.214 4.164 4.470 -0.153 0.000 0.236 107 S C 1.437 176.095 174.600 0.098 0.000 1.007 107 S CA 1.568 59.865 58.200 0.162 0.000 0.965 107 S CB -0.468 62.795 63.200 0.105 0.000 0.773 107 S HN 0.163 nan 8.310 nan 0.000 0.504 108 D N 0.425 120.871 120.400 0.077 0.000 2.264 108 D HA 0.093 4.641 4.640 -0.153 0.000 0.208 108 D C -0.228 175.827 176.300 -0.409 0.000 0.966 108 D CA 0.761 54.650 54.000 -0.185 0.000 0.864 108 D CB 0.001 40.597 40.800 -0.340 0.000 0.933 108 D HN 0.511 nan 8.370 nan 0.000 0.499 109 Y N 0.223 120.561 120.300 0.063 0.000 2.567 109 Y HA 0.357 4.816 4.550 -0.153 0.000 0.333 109 Y C 0.602 176.547 175.900 0.074 0.000 1.106 109 Y CA -1.097 57.039 58.100 0.060 0.000 1.157 109 Y CB 1.201 39.681 38.460 0.032 0.000 1.277 109 Y HN -0.219 nan 8.280 nan 0.000 0.490 110 E N 0.400 120.732 120.200 0.221 0.000 2.367 110 E HA 0.509 4.767 4.350 -0.153 0.000 0.273 110 E C -1.323 175.358 176.600 0.134 0.000 0.903 110 E CA -1.393 55.089 56.400 0.137 0.000 0.764 110 E CB 2.287 32.028 29.700 0.068 0.000 1.252 110 E HN 0.584 nan 8.360 nan 0.000 0.446 111 R N 2.246 122.769 120.500 0.039 0.000 2.490 111 R HA 0.457 4.705 4.340 -0.153 0.000 0.280 111 R C -0.166 176.070 176.300 -0.107 0.000 1.077 111 R CA -0.198 55.836 56.100 -0.109 0.000 1.065 111 R CB 0.464 30.447 30.300 -0.529 0.000 1.003 111 R HN 0.702 nan 8.270 nan 0.000 0.470 112 I N -0.656 119.850 120.570 -0.107 0.000 3.102 112 I HA 0.427 4.505 4.170 -0.153 0.000 0.310 112 I C -0.534 175.512 176.117 -0.117 0.000 1.246 112 I CA -1.160 60.091 61.300 -0.082 0.000 0.979 112 I CB 2.232 40.218 38.000 -0.023 0.000 1.267 112 I HN 0.718 nan 8.210 nan 0.000 0.451 113 S N 1.239 116.897 115.700 -0.070 0.000 2.624 113 S HA 0.272 4.650 4.470 -0.153 0.000 0.263 113 S C 0.240 174.818 174.600 -0.035 0.000 1.287 113 S CA -0.323 57.856 58.200 -0.034 0.000 0.990 113 S CB 0.830 64.046 63.200 0.028 0.000 0.950 113 S HN 0.876 nan 8.310 nan 0.000 0.561 114 W N 0.416 121.712 121.300 -0.007 0.000 2.388 114 W HA -0.006 4.562 4.660 -0.153 0.000 0.294 114 W C 2.192 178.679 176.519 -0.053 0.000 1.212 114 W CA 1.330 58.655 57.345 -0.033 0.000 1.271 114 W CB -0.342 29.091 29.460 -0.045 0.000 1.126 114 W HN 0.911 nan 8.180 nan 0.000 0.535 115 D N 0.030 120.549 120.400 0.197 0.000 2.084 115 D HA -0.239 4.309 4.640 -0.153 0.000 0.194 115 D C 1.942 178.287 176.300 0.075 0.000 0.990 115 D CA 1.731 55.795 54.000 0.107 0.000 0.826 115 D CB -0.192 40.656 40.800 0.080 0.000 0.971 115 D HN 0.125 nan 8.370 nan 0.000 0.453 116 E N -0.633 119.602 120.200 0.059 0.000 2.072 116 E HA -0.159 4.099 4.350 -0.153 0.000 0.191 116 E C 2.023 178.660 176.600 0.062 0.000 0.985 116 E CA 0.794 57.224 56.400 0.050 0.000 0.801 116 E CB -0.139 29.580 29.700 0.033 0.000 0.750 116 E HN 0.317 nan 8.360 nan 0.000 0.452 117 A N 0.700 123.544 122.820 0.039 0.000 1.883 117 A HA -0.234 3.994 4.320 -0.153 0.000 0.217 117 A C 2.427 180.079 177.584 0.114 0.000 1.186 117 A CA 2.629 54.691 52.037 0.042 0.000 0.624 117 A CB -1.230 17.715 19.000 -0.093 0.000 0.822 117 A HN 0.504 nan 8.150 nan 0.000 0.444 118 T N -2.187 112.421 114.554 0.091 0.000 2.857 118 T HA -0.126 4.132 4.350 -0.153 0.000 0.266 118 T C 1.382 176.189 174.700 0.179 0.000 1.048 118 T CA 1.351 63.503 62.100 0.086 0.000 1.139 118 T CB -0.494 68.246 68.868 -0.212 0.000 0.874 118 T HN 0.392 nan 8.240 nan 0.000 0.455 119 D N 1.424 121.894 120.400 0.116 0.000 2.149 119 D HA -0.004 4.544 4.640 -0.153 0.000 0.198 119 D C 2.094 178.461 176.300 0.112 0.000 0.990 119 D CA 0.837 54.902 54.000 0.110 0.000 0.839 119 D CB -0.264 40.581 40.800 0.074 0.000 0.948 119 D HN 0.437 nan 8.370 nan 0.000 0.460 120 I N 0.539 121.178 120.570 0.116 0.000 2.163 120 I HA -0.225 3.854 4.170 -0.153 0.000 0.240 120 I C 2.452 178.609 176.117 0.066 0.000 1.081 120 I CA 0.658 62.012 61.300 0.089 0.000 1.353 120 I CB -0.180 37.912 38.000 0.154 0.000 1.054 120 I HN -0.115 nan 8.210 nan 0.000 0.407 121 V N 0.346 120.389 119.914 0.215 0.000 2.343 121 V HA -0.229 3.800 4.120 -0.153 0.000 0.247 121 V C 2.428 178.647 176.094 0.208 0.000 1.051 121 V CA 1.437 63.897 62.300 0.268 0.000 1.036 121 V CB -0.479 31.539 31.823 0.324 0.000 0.654 121 V HN 0.241 nan 8.190 nan 0.000 0.451 122 V N 0.313 120.394 119.914 0.279 0.000 2.407 122 V HA -0.253 3.775 4.120 -0.153 0.000 0.248 122 V C 2.698 178.868 176.094 0.127 0.000 1.055 122 V CA 1.977 64.422 62.300 0.242 0.000 1.049 122 V CB -1.026 30.953 31.823 0.260 0.000 0.662 122 V HN 0.564 nan 8.190 nan 0.000 0.455 123 A N -0.564 122.301 122.820 0.075 0.000 1.902 123 A HA -0.187 4.041 4.320 -0.153 0.000 0.217 123 A C 2.205 179.787 177.584 -0.004 0.000 1.181 123 A CA 1.573 53.626 52.037 0.026 0.000 0.623 123 A CB -0.378 18.622 19.000 0.001 0.000 0.818 123 A HN 0.510 nan 8.150 nan 0.000 0.443 124 E N -0.110 120.045 120.200 -0.075 0.000 2.150 124 E HA -0.097 4.161 4.350 -0.153 0.000 0.193 124 E C 1.985 178.627 176.600 0.070 0.000 0.985 124 E CA 0.829 57.171 56.400 -0.095 0.000 0.814 124 E CB -0.326 29.101 29.700 -0.455 0.000 0.752 124 E HN 0.734 nan 8.360 nan 0.000 0.466 125 I N 1.614 122.252 120.570 0.113 0.000 2.202 125 I HA -0.259 3.819 4.170 -0.153 0.000 0.242 125 I C 1.916 178.093 176.117 0.099 0.000 1.091 125 I CA 0.884 62.281 61.300 0.161 0.000 1.368 125 I CB -0.262 37.852 38.000 0.189 0.000 1.058 125 I HN 0.020 nan 8.210 nan 0.000 0.410 126 N N 0.675 119.406 118.700 0.051 0.000 2.188 126 N HA -0.173 4.475 4.740 -0.153 0.000 0.184 126 N C 1.830 177.321 175.510 -0.032 0.000 1.018 126 N CA 0.973 53.998 53.050 -0.041 0.000 0.858 126 N CB -0.442 38.021 38.487 -0.041 0.000 0.989 126 N HN 0.318 nan 8.380 nan 0.000 0.426 127 R N 1.098 121.622 120.500 0.040 0.000 2.082 127 R HA -0.016 4.232 4.340 -0.153 0.000 0.234 127 R C 2.144 178.506 176.300 0.103 0.000 1.136 127 R CA 1.208 57.351 56.100 0.072 0.000 0.935 127 R CB -0.443 29.899 30.300 0.070 0.000 0.842 127 R HN 0.126 nan 8.270 nan 0.000 0.430 128 I N 0.981 121.644 120.570 0.155 0.000 2.208 128 I HA -0.295 3.783 4.170 -0.153 0.000 0.245 128 I C 2.391 178.642 176.117 0.222 0.000 1.097 128 I CA 1.554 63.008 61.300 0.258 0.000 1.363 128 I CB -0.223 37.962 38.000 0.308 0.000 1.051 128 I HN 0.277 nan 8.210 nan 0.000 0.413 129 K N -0.317 120.170 120.400 0.145 0.000 2.097 129 K HA -0.183 4.045 4.320 -0.153 0.000 0.206 129 K C 1.975 178.663 176.600 0.145 0.000 1.049 129 K CA 1.386 57.746 56.287 0.122 0.000 0.933 129 K CB -0.234 32.287 32.500 0.034 0.000 0.717 129 K HN 0.492 nan 8.250 nan 0.000 0.442 130 H N -1.232 117.864 119.070 0.044 0.000 2.529 130 H HA 0.043 4.507 4.556 -0.153 0.000 0.277 130 H C 1.709 176.994 175.328 -0.071 0.000 0.999 130 H CA 0.390 56.437 56.048 -0.001 0.000 1.256 130 H CB 0.405 30.167 29.762 0.001 0.000 1.402 130 H HN 0.241 nan 8.280 nan 0.000 0.566 131 A N -0.265 122.539 122.820 -0.026 0.000 1.973 131 A HA 0.019 4.247 4.320 -0.153 0.000 0.210 131 A C 0.946 178.191 177.584 -0.566 0.000 1.200 131 A CA 0.510 52.319 52.037 -0.379 0.000 0.707 131 A CB 0.137 18.770 19.000 -0.612 0.000 0.862 131 A HN 0.320 nan 8.150 nan 0.000 0.461 132 Y N -1.440 118.932 120.300 0.122 0.000 2.425 132 Y HA 0.457 4.916 4.550 -0.153 0.000 0.261 132 Y C 1.176 177.153 175.900 0.129 0.000 1.084 132 Y CA -0.154 58.015 58.100 0.116 0.000 1.248 132 Y CB 0.459 38.993 38.460 0.124 0.000 1.270 132 Y HN 0.527 nan 8.280 nan 0.000 0.524 133 G N 0.561 109.516 108.800 0.257 0.000 2.612 133 G HA2 -0.140 3.729 3.960 -0.153 0.000 0.686 133 G HA3 -0.140 3.729 3.960 -0.153 0.000 0.686 133 G C -2.406 172.634 174.900 0.234 0.000 1.274 133 G CA -0.681 44.551 45.100 0.220 0.000 0.849 133 G HN -0.093 nan 8.290 nan 0.000 0.595 134 P HA -0.112 nan 4.420 nan 0.000 0.216 134 P C 2.299 179.729 177.300 0.216 0.000 1.153 134 P CA 2.681 65.900 63.100 0.197 0.000 0.858 134 P CB -0.077 31.720 31.700 0.161 0.000 0.789 135 S N -0.482 115.347 115.700 0.215 0.000 2.440 135 S HA -0.153 4.225 4.470 -0.153 0.000 0.238 135 S C 1.986 176.709 174.600 0.206 0.000 1.010 135 S CA 1.173 59.480 58.200 0.177 0.000 0.972 135 S CB -1.381 61.957 63.200 0.231 0.000 0.774 135 S HN 0.142 nan 8.310 nan 0.000 0.501 136 A N 1.024 123.986 122.820 0.238 0.000 2.119 136 A HA 0.342 4.570 4.320 -0.153 0.000 0.217 136 A C 1.040 178.760 177.584 0.226 0.000 1.153 136 A CA 0.326 52.492 52.037 0.216 0.000 0.692 136 A CB -0.528 18.629 19.000 0.261 0.000 0.799 136 A HN 0.630 nan 8.150 nan 0.000 0.458 137 I N 1.322 122.052 120.570 0.267 0.000 2.281 137 I HA 0.203 4.282 4.170 -0.153 0.000 0.293 137 I C -0.305 176.028 176.117 0.359 0.000 1.085 137 I CA -0.506 60.991 61.300 0.327 0.000 1.257 137 I CB 0.912 39.127 38.000 0.358 0.000 1.430 137 I HN 0.193 nan 8.210 nan 0.000 0.489 138 L N 6.490 127.909 121.223 0.327 0.000 2.375 138 L HA 0.601 4.849 4.340 -0.153 0.000 0.271 138 L C 0.009 177.233 176.870 0.591 0.000 1.107 138 L CA 0.645 55.671 54.840 0.310 0.000 0.806 138 L CB 1.507 43.552 42.059 -0.024 0.000 1.146 138 L HN 0.601 nan 8.230 nan 0.000 0.447 139 S N 2.141 118.224 115.700 0.639 0.000 2.543 139 S HA 0.696 5.074 4.470 -0.153 0.000 0.274 139 S C -1.171 173.816 174.600 0.646 0.000 1.149 139 S CA -0.200 58.412 58.200 0.687 0.000 0.866 139 S CB 1.234 64.717 63.200 0.472 0.000 1.111 139 S HN 1.019 nan 8.310 nan 0.000 0.457 140 T N 4.285 119.147 114.554 0.513 0.000 3.393 140 T HA 0.572 4.830 4.350 -0.153 0.000 0.359 140 T C -2.968 171.829 174.700 0.163 0.000 1.380 140 T CA -0.739 61.549 62.100 0.313 0.000 1.132 140 T CB 1.715 70.710 68.868 0.211 0.000 1.284 140 T HN 0.465 nan 8.240 nan 0.000 0.477 141 P HA 0.650 nan 4.420 nan 0.000 0.333 141 P C -0.330 176.995 177.300 0.042 0.000 1.370 141 P CA -0.235 62.805 63.100 -0.100 0.000 0.851 141 P CB 1.012 32.322 31.700 -0.650 0.000 2.082 142 S N -2.713 112.964 115.700 -0.039 0.000 2.840 142 S HA 0.373 4.752 4.470 -0.153 0.000 0.307 142 S C 1.439 175.828 174.600 -0.352 0.000 1.180 142 S CA -0.283 57.787 58.200 -0.217 0.000 0.846 142 S CB 0.473 63.594 63.200 -0.132 0.000 1.233 142 S HN 0.270 nan 8.310 nan 0.000 0.548 143 S N 1.021 116.441 115.700 -0.467 0.000 2.351 143 S HA -0.046 4.332 4.470 -0.153 0.000 0.220 143 S C 0.552 174.996 174.600 -0.261 0.000 1.035 143 S CA 1.265 59.262 58.200 -0.339 0.000 1.031 143 S CB -0.488 62.507 63.200 -0.343 0.000 0.928 143 S HN 0.626 nan 8.310 nan 0.000 0.433 144 H N -0.286 118.851 119.070 0.112 0.000 2.559 144 H HA 0.538 5.002 4.556 -0.154 0.000 0.343 144 H C -0.090 175.326 175.328 0.147 0.000 1.209 144 H CA -0.216 55.976 56.048 0.239 0.000 1.287 144 H CB 1.084 31.042 29.762 0.326 0.000 1.650 144 H HN 0.297 nan 8.280 nan 0.000 0.567 145 H N 0.708 119.851 119.070 0.121 0.000 2.990 145 H HA 0.134 4.598 4.556 -0.153 0.000 0.336 145 H C -0.531 174.863 175.328 0.110 0.000 1.306 145 H CA -0.695 55.280 56.048 -0.122 0.000 1.118 145 H CB 1.746 30.989 29.762 -0.866 0.000 1.856 145 H HN 0.369 nan 8.280 nan 0.000 0.538 146 M N 1.582 121.130 119.600 -0.088 0.000 2.249 146 M HA -0.100 4.288 4.480 -0.153 0.000 0.340 146 M C 0.669 177.258 176.300 0.482 0.000 1.166 146 M CA 0.423 55.849 55.300 0.211 0.000 1.115 146 M CB -0.192 32.464 32.600 0.093 0.000 1.606 146 M HN 0.432 nan 8.290 nan 0.000 0.448 147 W N 2.230 123.652 121.300 0.203 0.000 2.193 147 W HA 0.345 4.913 4.660 -0.154 0.000 0.338 147 W C 0.232 176.879 176.519 0.212 0.000 1.310 147 W CA 0.580 58.049 57.345 0.206 0.000 1.243 147 W CB 0.956 30.455 29.460 0.065 0.000 1.165 147 W HN 0.758 nan 8.180 nan 0.000 0.566 148 G N 3.692 112.402 108.800 -0.150 0.000 2.404 148 G HA2 -0.196 3.673 3.960 -0.153 0.000 0.230 148 G HA3 -0.196 3.673 3.960 -0.153 0.000 0.230 148 G C -0.181 174.652 174.900 -0.112 0.000 1.516 148 G CA -0.723 44.335 45.100 -0.070 0.000 1.026 148 G HN 0.502 nan 8.290 nan 0.000 0.660 149 N N 0.408 118.972 118.700 -0.227 0.000 2.080 149 N HA -0.088 4.560 4.740 -0.153 0.000 0.189 149 N C 2.621 177.985 175.510 -0.244 0.000 1.036 149 N CA 1.588 54.468 53.050 -0.285 0.000 0.846 149 N CB -0.075 38.152 38.487 -0.433 0.000 1.015 149 N HN 0.438 nan 8.380 nan 0.000 0.423 150 V N -0.099 119.637 119.914 -0.297 0.000 2.490 150 V HA -0.083 3.945 4.120 -0.153 0.000 0.250 150 V C 1.942 178.009 176.094 -0.044 0.000 1.061 150 V CA 1.888 64.062 62.300 -0.209 0.000 1.064 150 V CB -0.850 30.863 31.823 -0.183 0.000 0.670 150 V HN 0.420 nan 8.190 nan 0.000 0.461 151 G N -2.655 106.174 108.800 0.048 0.000 3.088 151 G HA2 0.010 3.878 3.960 -0.153 0.000 0.217 151 G HA3 0.010 3.878 3.960 -0.153 0.000 0.217 151 G C 0.297 175.249 174.900 0.088 0.000 1.159 151 G CA -0.277 44.916 45.100 0.154 0.000 0.760 151 G HN 0.421 nan 8.290 nan 0.000 0.550 152 Y N 1.827 122.027 120.300 -0.167 0.000 2.457 152 Y HA 0.110 4.568 4.550 -0.153 0.000 0.341 152 Y C 2.380 178.013 175.900 -0.445 0.000 1.240 152 Y CA -0.171 57.636 58.100 -0.488 0.000 1.437 152 Y CB 0.839 39.143 38.460 -0.260 0.000 1.328 152 Y HN 0.229 nan 8.280 nan 0.000 0.588 153 R N 1.698 121.689 120.500 -0.847 0.000 2.139 153 R HA -0.209 4.039 4.340 -0.153 0.000 0.243 153 R C 1.099 177.173 176.300 -0.376 0.000 1.145 153 R CA 2.216 57.958 56.100 -0.597 0.000 0.976 153 R CB -0.747 29.045 30.300 -0.847 0.000 0.866 153 R HN 0.774 nan 8.270 nan 0.000 0.449 154 H N -0.169 118.871 119.070 -0.050 0.000 2.524 154 H HA 0.040 4.504 4.556 -0.153 0.000 0.282 154 H C 1.601 177.088 175.328 0.265 0.000 1.016 154 H CA 1.220 57.352 56.048 0.139 0.000 1.270 154 H CB 0.410 30.383 29.762 0.352 0.000 1.394 154 H HN 0.394 nan 8.280 nan 0.000 0.568 155 S N -0.418 115.445 115.700 0.273 0.000 2.826 155 S HA -0.032 4.346 4.470 -0.153 0.000 0.193 155 S C 2.141 176.842 174.600 0.169 0.000 0.838 155 S CA 0.581 58.907 58.200 0.211 0.000 0.844 155 S CB -0.117 63.164 63.200 0.135 0.000 0.816 155 S HN 0.208 nan 8.310 nan 0.000 0.626 156 T N 1.169 115.827 114.554 0.173 0.000 2.737 156 T HA -0.034 4.224 4.350 -0.153 0.000 0.265 156 T C 1.548 176.430 174.700 0.304 0.000 1.038 156 T CA 1.728 64.020 62.100 0.319 0.000 1.144 156 T CB -0.645 68.492 68.868 0.448 0.000 0.866 156 T HN 0.509 nan 8.240 nan 0.000 0.434 157 Y N 1.049 121.368 120.300 0.031 0.000 2.070 157 Y HA -0.167 4.291 4.550 -0.153 0.000 0.280 157 Y C 1.988 177.770 175.900 -0.195 0.000 1.148 157 Y CA 1.295 59.276 58.100 -0.198 0.000 1.125 157 Y CB -0.753 37.383 38.460 -0.540 0.000 0.975 157 Y HN 0.266 nan 8.280 nan 0.000 0.492 158 F N -0.009 119.870 119.950 -0.119 0.000 2.161 158 F HA -0.243 4.192 4.527 -0.154 0.000 0.300 158 F C 2.797 178.485 175.800 -0.186 0.000 1.089 158 F CA 1.120 58.991 58.000 -0.215 0.000 1.282 158 F CB -0.302 38.681 39.000 -0.028 0.000 1.010 158 F HN 0.018 nan 8.300 nan 0.000 0.485 159 R N -0.042 120.555 120.500 0.161 0.000 2.105 159 R HA -0.226 4.022 4.340 -0.153 0.000 0.239 159 R C 2.136 178.540 176.300 0.173 0.000 1.135 159 R CA 1.671 57.867 56.100 0.161 0.000 0.967 159 R CB -0.438 29.971 30.300 0.182 0.000 0.861 159 R HN 0.309 nan 8.270 nan 0.000 0.442 160 F N 0.385 120.261 119.950 -0.124 0.000 2.123 160 F HA -0.091 4.344 4.527 -0.153 0.000 0.289 160 F C 2.100 177.530 175.800 -0.617 0.000 1.099 160 F CA 1.067 58.760 58.000 -0.511 0.000 1.234 160 F CB -0.148 38.106 39.000 -1.242 0.000 1.034 160 F HN -0.104 nan 8.300 nan 0.000 0.479 161 M N 0.738 119.848 119.600 -0.817 0.000 2.144 161 M HA -0.286 4.102 4.480 -0.153 0.000 0.260 161 M C 1.783 177.697 176.300 -0.643 0.000 1.067 161 M CA 1.663 56.319 55.300 -1.074 0.000 1.095 161 M CB -1.990 29.502 32.600 -1.845 0.000 1.365 161 M HN 0.359 nan 8.290 nan 0.000 0.406 162 N N -0.363 118.143 118.700 -0.324 0.000 2.289 162 N HA -0.109 4.539 4.740 -0.153 0.000 0.184 162 N C 1.540 176.971 175.510 -0.132 0.000 1.016 162 N CA 0.826 53.840 53.050 -0.060 0.000 0.872 162 N CB -0.071 38.371 38.487 -0.077 0.000 0.973 162 N HN 0.342 nan 8.380 nan 0.000 0.433 163 M N -0.289 119.137 119.600 -0.289 0.000 2.495 163 M HA 0.122 4.510 4.480 -0.153 0.000 0.237 163 M C 1.473 177.560 176.300 -0.355 0.000 1.131 163 M CA 0.310 55.441 55.300 -0.282 0.000 1.032 163 M CB 0.467 32.894 32.600 -0.289 0.000 1.513 163 M HN 0.212 nan 8.290 nan 0.000 0.488 164 M N -1.515 117.835 119.600 -0.417 0.000 2.817 164 M HA 0.290 4.678 4.480 -0.153 0.000 0.228 164 M C 0.924 177.183 176.300 -0.068 0.000 1.644 164 M CA 0.940 56.049 55.300 -0.319 0.000 1.177 164 M CB 0.053 32.318 32.600 -0.558 0.000 1.302 164 M HN 0.123 nan 8.290 nan 0.000 0.565 165 G N 0.250 109.070 108.800 0.034 0.000 3.247 165 G HA2 0.610 4.479 3.960 -0.153 0.000 0.163 165 G HA3 0.610 4.479 3.960 -0.153 0.000 0.163 165 G C -0.927 174.185 174.900 0.354 0.000 1.206 165 G CA -0.128 45.135 45.100 0.271 0.000 0.918 165 G HN 0.536 nan 8.290 nan 0.000 0.625 166 F N -3.205 116.743 119.950 -0.005 0.000 2.890 166 F HA 0.554 4.989 4.527 -0.154 0.000 0.326 166 F C -1.186 174.659 175.800 0.075 0.000 1.143 166 F CA -1.156 56.876 58.000 0.054 0.000 0.906 166 F CB 1.098 40.123 39.000 0.041 0.000 1.303 166 F HN 0.415 nan 8.300 nan 0.000 0.447 167 T N 2.244 116.813 114.554 0.026 0.000 2.733 167 T HA 0.288 4.547 4.350 -0.153 0.000 0.294 167 T C -1.438 173.295 174.700 0.055 0.000 0.956 167 T CA -0.159 61.894 62.100 -0.078 0.000 0.987 167 T CB 0.201 69.093 68.868 0.040 0.000 0.920 167 T HN 0.543 nan 8.240 nan 0.000 0.470 168 Y N 2.851 122.998 120.300 -0.255 0.000 2.308 168 Y HA 0.513 4.971 4.550 -0.154 0.000 0.329 168 Y C 0.141 176.065 175.900 0.039 0.000 1.111 168 Y CA -1.748 56.358 58.100 0.011 0.000 1.179 168 Y CB 0.767 39.187 38.460 -0.066 0.000 1.201 168 Y HN 0.662 nan 8.280 nan 0.000 0.483 169 A N 5.825 128.434 122.820 -0.352 0.000 3.015 169 A HA 0.172 4.400 4.320 -0.153 0.000 0.293 169 A C -0.234 176.968 177.584 -0.636 0.000 1.572 169 A CA -0.598 51.227 52.037 -0.353 0.000 1.274 169 A CB -0.853 18.025 19.000 -0.202 0.000 1.156 169 A HN 0.764 nan 8.150 nan 0.000 0.562 170 D N 1.776 121.914 120.400 -0.437 0.000 2.525 170 D HA -0.035 4.513 4.640 -0.153 0.000 0.235 170 D C 0.081 176.216 176.300 -0.275 0.000 1.137 170 D CA 0.776 54.549 54.000 -0.379 0.000 0.868 170 D CB 0.397 41.187 40.800 -0.016 0.000 1.180 170 D HN 0.541 nan 8.370 nan 0.000 0.465 171 H N 2.608 121.551 119.070 -0.213 0.000 2.652 171 H HA 0.078 4.542 4.556 -0.153 0.000 0.349 171 H C 0.727 176.055 175.328 0.000 0.000 1.099 171 H CA -0.328 55.639 56.048 -0.134 0.000 1.417 171 H CB 0.347 30.036 29.762 -0.123 0.000 1.457 171 H HN 0.427 nan 8.280 nan 0.000 0.568 172 N N 3.741 122.606 118.700 0.275 0.000 2.467 172 N HA 0.051 4.699 4.740 -0.153 0.000 0.262 172 N C -2.533 173.318 175.510 0.569 0.000 1.234 172 N CA -1.619 51.653 53.050 0.369 0.000 0.952 172 N CB 0.801 39.474 38.487 0.312 0.000 1.158 172 N HN 0.300 nan 8.380 nan 0.000 0.463 173 P HA 0.061 nan 4.420 nan 0.000 0.230 173 P C -0.213 177.328 177.300 0.402 0.000 1.791 173 P CA -0.207 63.139 63.100 0.411 0.000 1.020 173 P CB -0.339 31.245 31.700 -0.194 0.000 1.977 174 D N 0.234 120.822 120.400 0.313 0.000 2.154 174 D HA -0.239 4.309 4.640 -0.153 0.000 0.190 174 D C 1.511 177.775 176.300 -0.060 0.000 1.003 174 D CA 1.753 55.821 54.000 0.112 0.000 0.849 174 D CB -1.251 39.556 40.800 0.012 0.000 0.942 174 D HN 0.125 nan 8.370 nan 0.000 0.446 175 S N -0.935 114.526 115.700 -0.399 0.000 2.382 175 S HA -0.092 4.286 4.470 -0.153 0.000 0.228 175 S C 1.528 175.656 174.600 -0.787 0.000 1.027 175 S CA 1.050 58.593 58.200 -1.095 0.000 0.991 175 S CB -0.392 61.408 63.200 -2.333 0.000 0.823 175 S HN 0.466 nan 8.310 nan 0.000 0.469 176 W N 1.403 122.691 121.300 -0.020 0.000 2.872 176 W HA 0.184 4.751 4.660 -0.156 0.000 0.266 176 W C 1.422 178.162 176.519 0.369 0.000 1.276 176 W CA -0.360 57.179 57.345 0.322 0.000 1.471 176 W CB -0.483 29.114 29.460 0.228 0.000 1.071 176 W HN 0.221 nan 8.180 nan 0.000 0.619 177 E N 0.568 121.058 120.200 0.483 0.000 2.831 177 E HA -0.329 3.930 4.350 -0.153 0.000 0.227 177 E C 2.035 178.956 176.600 0.535 0.000 0.895 177 E CA 2.537 59.251 56.400 0.523 0.000 1.313 177 E CB -1.621 28.294 29.700 0.358 0.000 1.338 177 E HN 0.312 nan 8.360 nan 0.000 0.485 178 G N -0.151 108.841 108.800 0.320 0.000 2.469 178 G HA2 -0.255 3.613 3.960 -0.153 0.000 0.219 178 G HA3 -0.255 3.613 3.960 -0.153 0.000 0.219 178 G C 1.472 176.398 174.900 0.044 0.000 1.150 178 G CA 1.289 46.458 45.100 0.115 0.000 0.763 178 G HN 0.370 nan 8.290 nan 0.000 0.561 179 W N -0.543 120.902 121.300 0.242 0.000 2.402 179 W HA 0.063 4.629 4.660 -0.156 0.000 0.286 179 W C 2.462 179.072 176.519 0.151 0.000 1.221 179 W CA 0.855 58.301 57.345 0.169 0.000 1.257 179 W CB -0.320 29.290 29.460 0.250 0.000 1.120 179 W HN 0.286 nan 8.180 nan 0.000 0.551 180 H N -1.508 117.731 119.070 0.282 0.000 2.343 180 H HA -0.116 4.347 4.556 -0.154 0.000 0.303 180 H C 1.137 176.387 175.328 -0.129 0.000 1.068 180 H CA 1.709 57.736 56.048 -0.034 0.000 1.359 180 H CB -0.803 28.848 29.762 -0.186 0.000 1.402 180 H HN 0.203 nan 8.280 nan 0.000 0.515 181 W N 0.303 121.851 121.300 0.412 0.000 3.139 181 W HA 0.256 4.824 4.660 -0.153 0.000 0.260 181 W C 2.023 178.718 176.519 0.293 0.000 1.312 181 W CA 0.511 58.064 57.345 0.347 0.000 1.606 181 W CB 0.412 30.076 29.460 0.339 0.000 1.118 181 W HN 0.325 nan 8.180 nan 0.000 0.675 182 G N -1.131 107.879 108.800 0.350 0.000 2.714 182 G HA2 0.095 3.963 3.960 -0.153 0.000 0.204 182 G HA3 0.095 3.963 3.960 -0.153 0.000 0.204 182 G C 1.531 176.476 174.900 0.075 0.000 1.197 182 G CA 0.353 45.608 45.100 0.258 0.000 0.642 182 G HN 0.146 nan 8.290 nan 0.000 0.849 183 G N 1.015 109.762 108.800 -0.088 0.000 2.432 183 G HA2 -0.162 3.706 3.960 -0.153 0.000 0.219 183 G HA3 -0.162 3.706 3.960 -0.153 0.000 0.219 183 G C 1.728 176.589 174.900 -0.064 0.000 1.135 183 G CA 1.172 46.134 45.100 -0.229 0.000 0.767 183 G HN 0.347 nan 8.290 nan 0.000 0.550 184 M N 0.089 119.676 119.600 -0.022 0.000 2.149 184 M HA -0.113 4.275 4.480 -0.153 0.000 0.261 184 M C 2.247 178.447 176.300 -0.167 0.000 1.064 184 M CA 1.299 56.544 55.300 -0.091 0.000 1.102 184 M CB -0.248 32.124 32.600 -0.380 0.000 1.369 184 M HN 0.307 nan 8.290 nan 0.000 0.408 185 H N -1.149 117.920 119.070 -0.001 0.000 2.524 185 H HA -0.085 4.379 4.556 -0.153 0.000 0.282 185 H C 1.868 177.194 175.328 -0.003 0.000 1.016 185 H CA 1.463 57.508 56.048 -0.005 0.000 1.270 185 H CB -0.293 29.466 29.762 -0.004 0.000 1.394 185 H HN 0.530 nan 8.280 nan 0.000 0.568 186 M N -0.009 119.609 119.600 0.031 0.000 2.466 186 M HA -0.044 4.344 4.480 -0.153 0.000 0.265 186 M C 0.760 177.091 176.300 0.051 0.000 1.122 186 M CA 0.990 56.246 55.300 -0.073 0.000 1.157 186 M CB 0.466 32.865 32.600 -0.334 0.000 1.352 186 M HN 0.311 nan 8.290 nan 0.000 0.464 187 W N -0.664 120.591 121.300 -0.076 0.000 1.780 187 W HA 0.614 5.176 4.660 -0.163 0.000 0.256 187 W C 0.226 176.684 176.519 -0.101 0.000 0.844 187 W CA -0.301 56.999 57.345 -0.074 0.000 1.227 187 W CB -1.174 28.272 29.460 -0.023 0.000 1.006 187 W HN 0.405 nan 8.180 nan 0.000 0.493 188 G N 2.060 110.989 108.800 0.216 0.000 2.552 188 G HA2 -0.326 3.542 3.960 -0.153 0.000 0.267 188 G HA3 -0.326 3.542 3.960 -0.153 0.000 0.267 188 G C 0.352 175.136 174.900 -0.194 0.000 1.174 188 G CA 0.745 45.806 45.100 -0.065 0.000 0.955 188 G HN 0.594 nan 8.290 nan 0.000 0.546 189 F N 0.698 120.201 119.950 -0.745 0.000 3.091 189 F HA -0.225 4.209 4.527 -0.155 0.000 0.288 189 F C 2.212 177.331 175.800 -1.136 0.000 0.907 189 F CA 1.694 58.798 58.000 -1.492 0.000 1.028 189 F CB -1.786 36.563 39.000 -1.085 0.000 1.022 189 F HN 1.278 nan 8.300 nan 0.000 0.665 190 S N -0.545 114.794 115.700 -0.603 0.000 2.419 190 S HA -0.220 4.158 4.470 -0.153 0.000 0.233 190 S C 1.505 175.973 174.600 -0.220 0.000 1.016 190 S CA 1.065 59.077 58.200 -0.312 0.000 0.974 190 S CB -0.746 62.356 63.200 -0.162 0.000 0.786 190 S HN 0.711 nan 8.310 nan 0.000 0.492 191 W N 1.194 122.468 121.300 -0.043 0.000 2.961 191 W HA 0.381 4.947 4.660 -0.157 0.000 0.240 191 W C 1.494 177.978 176.519 -0.058 0.000 1.305 191 W CA -0.272 57.064 57.345 -0.015 0.000 1.465 191 W CB -0.225 29.257 29.460 0.037 0.000 1.135 191 W HN 0.089 nan 8.180 nan 0.000 0.688 192 R N 0.722 120.888 120.500 -0.557 0.000 2.629 192 R HA 0.256 4.504 4.340 -0.153 0.000 0.408 192 R C 0.528 176.581 176.300 -0.411 0.000 1.057 192 R CA -0.307 55.544 56.100 -0.415 0.000 1.119 192 R CB -0.136 29.867 30.300 -0.495 0.000 1.403 192 R HN 0.153 nan 8.270 nan 0.000 0.576 193 L N 0.220 121.169 121.223 -0.456 0.000 3.781 193 L HA -0.336 3.912 4.340 -0.153 0.000 0.426 193 L C 0.844 177.636 176.870 -0.130 0.000 1.197 193 L CA 0.919 55.489 54.840 -0.450 0.000 0.907 193 L CB -1.842 39.561 42.059 -1.092 0.000 1.812 193 L HN 0.699 nan 8.230 nan 0.000 0.956 194 G N -2.349 106.392 108.800 -0.099 0.000 2.254 194 G HA2 -0.248 3.620 3.960 -0.153 0.000 0.225 194 G HA3 -0.248 3.620 3.960 -0.153 0.000 0.225 194 G C 0.294 175.321 174.900 0.211 0.000 1.003 194 G CA 0.178 45.401 45.100 0.205 0.000 0.622 194 G HN 0.378 nan 8.290 nan 0.000 0.507 195 N N 2.626 121.248 118.700 -0.130 0.000 2.482 195 N HA 0.439 5.087 4.740 -0.153 0.000 0.260 195 N C -2.014 172.955 175.510 -0.902 0.000 1.236 195 N CA -0.804 51.938 53.050 -0.513 0.000 0.938 195 N CB 1.222 39.406 38.487 -0.505 0.000 1.128 195 N HN 0.304 nan 8.380 nan 0.000 0.448 196 P HA 0.148 nan 4.420 nan 0.000 0.278 196 P C -0.457 176.286 177.300 -0.927 0.000 1.266 196 P CA -0.393 61.778 63.100 -1.549 0.000 0.807 196 P CB 1.095 32.196 31.700 -0.999 0.000 1.094 197 E N -0.094 119.690 120.200 -0.693 0.000 2.374 197 E HA 0.018 4.276 4.350 -0.153 0.000 0.260 197 E C 0.344 176.807 176.600 -0.229 0.000 1.101 197 E CA -0.103 56.181 56.400 -0.194 0.000 0.907 197 E CB 0.361 30.215 29.700 0.256 0.000 1.014 197 E HN 0.274 nan 8.360 nan 0.000 0.427 198 Q N 1.862 121.480 119.800 -0.304 0.000 2.040 198 Q HA 0.054 4.302 4.340 -0.153 0.000 0.212 198 Q C -0.957 174.943 176.000 -0.166 0.000 0.766 198 Q CA -0.172 55.503 55.803 -0.214 0.000 0.967 198 Q CB 0.383 28.982 28.738 -0.233 0.000 1.202 198 Q HN 0.542 nan 8.270 nan 0.000 0.446 199 Y N 2.379 122.635 120.300 -0.073 0.000 2.805 199 Y HA -0.137 4.318 4.550 -0.158 0.000 0.337 199 Y C 1.035 176.977 175.900 0.069 0.000 1.252 199 Y CA 0.623 58.705 58.100 -0.030 0.000 1.515 199 Y CB 0.208 38.633 38.460 -0.059 0.000 1.305 199 Y HN 0.139 nan 8.280 nan 0.000 0.600 200 D N 1.220 121.812 120.400 0.321 0.000 2.860 200 D HA -0.258 4.290 4.640 -0.153 0.000 0.229 200 D C 0.835 177.091 176.300 -0.073 0.000 1.169 200 D CA 0.857 54.933 54.000 0.127 0.000 0.737 200 D CB -0.903 39.992 40.800 0.159 0.000 1.080 200 D HN 0.640 nan 8.370 nan 0.000 0.424 201 L N -0.549 120.548 121.223 -0.211 0.000 2.341 201 L HA -0.065 4.183 4.340 -0.153 0.000 0.214 201 L C 2.444 178.729 176.870 -0.975 0.000 1.115 201 L CA 0.143 54.616 54.840 -0.611 0.000 0.820 201 L CB -0.113 41.423 42.059 -0.873 0.000 0.944 201 L HN 0.132 nan 8.230 nan 0.000 0.452 202 L N 0.693 121.603 121.223 -0.521 0.000 1.994 202 L HA -0.243 4.005 4.340 -0.153 0.000 0.208 202 L C 2.438 179.118 176.870 -0.318 0.000 1.071 202 L CA 2.144 56.797 54.840 -0.313 0.000 0.745 202 L CB -0.556 41.501 42.059 -0.003 0.000 0.892 202 L HN 0.301 nan 8.230 nan 0.000 0.431 203 E N -0.822 119.242 120.200 -0.227 0.000 2.085 203 E HA -0.314 3.944 4.350 -0.153 0.000 0.194 203 E C 1.922 178.402 176.600 -0.200 0.000 0.994 203 E CA 1.698 58.006 56.400 -0.153 0.000 0.801 203 E CB -0.314 29.332 29.700 -0.091 0.000 0.743 203 E HN 0.673 nan 8.360 nan 0.000 0.453 204 D N -0.766 119.491 120.400 -0.238 0.000 2.104 204 D HA -0.117 4.431 4.640 -0.153 0.000 0.194 204 D C 1.929 178.113 176.300 -0.194 0.000 0.994 204 D CA 1.870 55.789 54.000 -0.135 0.000 0.830 204 D CB -0.540 40.214 40.800 -0.076 0.000 0.959 204 D HN 0.306 nan 8.370 nan 0.000 0.452 205 G N 0.101 108.546 108.800 -0.593 0.000 2.402 205 G HA2 -0.184 3.684 3.960 -0.153 0.000 0.216 205 G HA3 -0.184 3.684 3.960 -0.153 0.000 0.216 205 G C 1.714 176.503 174.900 -0.185 0.000 1.162 205 G CA 0.382 45.113 45.100 -0.615 0.000 0.777 205 G HN 0.329 nan 8.290 nan 0.000 0.539 206 L N -0.305 120.807 121.223 -0.184 0.000 2.191 206 L HA -0.053 4.195 4.340 -0.153 0.000 0.212 206 L C 2.886 179.696 176.870 -0.099 0.000 1.103 206 L CA 1.112 55.878 54.840 -0.124 0.000 0.769 206 L CB -0.128 41.802 42.059 -0.214 0.000 0.908 206 L HN 0.222 nan 8.230 nan 0.000 0.438 207 K N -1.597 118.678 120.400 -0.210 0.000 2.168 207 K HA 0.012 4.240 4.320 -0.153 0.000 0.201 207 K C 1.609 177.969 176.600 -0.400 0.000 1.049 207 K CA 0.654 56.715 56.287 -0.377 0.000 0.974 207 K CB 0.227 32.304 32.500 -0.706 0.000 0.792 207 K HN 0.370 nan 8.250 nan 0.000 0.463 208 H N -0.892 118.238 119.070 0.101 0.000 3.058 208 H HA 0.282 4.767 4.556 -0.119 0.000 0.258 208 H C 0.257 175.717 175.328 0.220 0.000 1.015 208 H CA -0.153 55.980 56.048 0.142 0.000 1.210 208 H CB 0.315 30.158 29.762 0.134 0.000 1.481 208 H HN 0.025 nan 8.280 nan 0.000 0.492 209 A N 1.538 124.593 122.820 0.392 0.000 2.511 209 A HA 0.108 4.336 4.320 -0.153 0.000 0.242 209 A C 0.754 178.484 177.584 0.245 0.000 1.069 209 A CA 0.195 52.500 52.037 0.446 0.000 0.763 209 A CB 0.448 19.669 19.000 0.368 0.000 1.001 209 A HN 0.433 nan 8.150 nan 0.000 0.498 210 E N 0.716 121.038 120.200 0.203 0.000 2.474 210 E HA 0.256 4.514 4.350 -0.153 0.000 0.215 210 E C -0.109 176.539 176.600 0.081 0.000 0.867 210 E CA 0.184 56.653 56.400 0.115 0.000 1.135 210 E CB 0.624 30.380 29.700 0.093 0.000 1.147 210 E HN 0.777 nan 8.360 nan 0.000 0.534 211 M N 1.203 120.866 119.600 0.106 0.000 2.414 211 M HA 0.387 4.775 4.480 -0.153 0.000 0.287 211 M C -2.224 174.111 176.300 0.058 0.000 1.181 211 M CA -0.366 54.966 55.300 0.054 0.000 0.933 211 M CB 2.013 34.613 32.600 0.000 0.000 1.732 211 M HN -0.134 nan 8.290 nan 0.000 0.486 212 I N 4.311 124.910 120.570 0.048 0.000 2.466 212 I HA 0.446 4.524 4.170 -0.153 0.000 0.289 212 I C -0.927 174.983 176.117 -0.346 0.000 1.026 212 I CA -1.041 60.173 61.300 -0.143 0.000 1.078 212 I CB 2.228 40.109 38.000 -0.198 0.000 1.249 212 I HN 0.391 nan 8.210 nan 0.000 0.429 213 V N 6.901 126.523 119.914 -0.487 0.000 2.318 213 V HA 0.275 4.303 4.120 -0.153 0.000 0.271 213 V C -0.409 175.438 176.094 -0.412 0.000 1.030 213 V CA -0.360 61.686 62.300 -0.425 0.000 0.844 213 V CB 0.430 31.941 31.823 -0.520 0.000 1.015 213 V HN 0.371 nan 8.190 nan 0.000 0.460 214 F N 4.543 124.261 119.950 -0.388 0.000 2.404 214 F HA 0.316 4.760 4.527 -0.138 0.000 0.359 214 F C 0.127 175.893 175.800 -0.058 0.000 1.134 214 F CA -0.196 57.575 58.000 -0.382 0.000 1.160 214 F CB 0.579 38.939 39.000 -1.067 0.000 1.186 214 F HN 0.488 nan 8.300 nan 0.000 0.526 215 W N 4.001 125.410 121.300 0.182 0.000 2.361 215 W HA 0.284 4.847 4.660 -0.162 0.000 0.314 215 W C 0.631 177.400 176.519 0.416 0.000 1.041 215 W CA -1.287 56.273 57.345 0.358 0.000 1.241 215 W CB 1.498 31.261 29.460 0.504 0.000 1.279 215 W HN 0.510 nan 8.180 nan 0.000 0.436 216 S N 3.441 119.506 115.700 0.609 0.000 3.682 216 S HA -0.219 4.159 4.470 -0.153 0.000 0.354 216 S C -0.279 174.497 174.600 0.293 0.000 1.034 216 S CA 1.407 59.794 58.200 0.310 0.000 1.084 216 S CB -1.204 61.955 63.200 -0.067 0.000 0.903 216 S HN 0.536 nan 8.310 nan 0.000 0.470 217 S N 0.619 116.506 115.700 0.312 0.000 2.532 217 S HA 0.616 4.994 4.470 -0.153 0.000 0.299 217 S C -1.413 173.310 174.600 0.205 0.000 1.105 217 S CA -0.500 57.853 58.200 0.254 0.000 1.018 217 S CB 1.731 65.118 63.200 0.310 0.000 1.021 217 S HN 0.394 nan 8.310 nan 0.000 0.483 218 D N 4.674 125.147 120.400 0.122 0.000 2.468 218 D HA 0.386 4.934 4.640 -0.153 0.000 0.272 218 D C -2.064 174.243 176.300 0.011 0.000 1.221 218 D CA -1.854 52.187 54.000 0.068 0.000 0.860 218 D CB 1.524 42.367 40.800 0.073 0.000 1.190 218 D HN 0.203 nan 8.370 nan 0.000 0.509 219 P HA -0.135 nan 4.420 nan 0.000 0.216 219 P C 1.293 178.556 177.300 -0.061 0.000 1.153 219 P CA 0.968 64.033 63.100 -0.059 0.000 0.858 219 P CB 0.559 32.201 31.700 -0.096 0.000 0.789 220 E N -0.902 119.275 120.200 -0.038 0.000 2.077 220 E HA -0.117 4.141 4.350 -0.153 0.000 0.193 220 E C 1.995 178.605 176.600 0.017 0.000 0.989 220 E CA 1.482 57.915 56.400 0.055 0.000 0.800 220 E CB -1.240 28.499 29.700 0.065 0.000 0.746 220 E HN 0.277 nan 8.360 nan 0.000 0.452 221 T N 2.055 116.600 114.554 -0.015 0.000 2.668 221 T HA -0.059 4.199 4.350 -0.153 0.000 0.262 221 T C 1.616 176.234 174.700 -0.136 0.000 1.045 221 T CA 1.130 63.184 62.100 -0.076 0.000 1.152 221 T CB -0.141 68.729 68.868 0.003 0.000 0.864 221 T HN 0.127 nan 8.240 nan 0.000 0.419 222 N N 1.088 119.727 118.700 -0.101 0.000 2.376 222 N HA -0.040 4.608 4.740 -0.153 0.000 0.177 222 N C 1.255 176.690 175.510 -0.125 0.000 1.024 222 N CA 1.109 54.093 53.050 -0.109 0.000 0.893 222 N CB -0.050 38.389 38.487 -0.081 0.000 0.980 222 N HN 0.548 nan 8.380 nan 0.000 0.439 223 S N -1.288 114.330 115.700 -0.137 0.000 3.445 223 S HA -0.236 4.142 4.470 -0.153 0.000 0.319 223 S C 1.153 175.683 174.600 -0.117 0.000 1.209 223 S CA 1.940 60.048 58.200 -0.152 0.000 0.934 223 S CB -2.042 61.025 63.200 -0.221 0.000 0.999 223 S HN 0.775 nan 8.310 nan 0.000 0.582 224 G N 1.079 109.829 108.800 -0.083 0.000 5.353 224 G HA2 -0.278 3.590 3.960 -0.153 0.000 0.283 224 G HA3 -0.278 3.590 3.960 -0.153 0.000 0.283 224 G C 0.099 175.000 174.900 0.000 0.000 1.457 224 G CA 0.195 45.251 45.100 -0.073 0.000 0.951 224 G HN 1.995 nan 8.290 nan 0.000 0.731 225 I N -2.053 118.468 120.570 -0.083 0.000 2.696 225 I HA 0.329 4.407 4.170 -0.153 0.000 0.287 225 I C 0.533 176.533 176.117 -0.195 0.000 1.702 225 I CA -0.047 61.124 61.300 -0.215 0.000 1.070 225 I CB 0.226 38.081 38.000 -0.241 0.000 1.569 225 I HN 1.128 nan 8.210 nan 0.000 0.455 226 Y N 3.046 123.349 120.300 0.004 0.000 4.929 226 Y HA -0.314 4.145 4.550 -0.153 0.000 0.253 226 Y C 1.187 177.060 175.900 -0.044 0.000 0.946 226 Y CA 0.733 58.793 58.100 -0.067 0.000 1.905 226 Y CB -1.540 36.859 38.460 -0.102 0.000 1.400 226 Y HN 0.699 nan 8.280 nan 0.000 0.531 227 A N 0.809 123.638 122.820 0.015 0.000 2.532 227 A HA 0.563 4.791 4.320 -0.153 0.000 0.273 227 A C 1.770 179.331 177.584 -0.038 0.000 1.342 227 A CA 1.043 53.029 52.037 -0.085 0.000 0.929 227 A CB -0.935 17.952 19.000 -0.189 0.000 1.051 227 A HN 1.109 nan 8.150 nan 0.000 0.521 228 G N 0.556 109.304 108.800 -0.086 0.000 2.723 228 G HA2 -0.385 3.483 3.960 -0.153 0.000 0.356 228 G HA3 -0.385 3.483 3.960 -0.153 0.000 0.356 228 G C 0.368 174.876 174.900 -0.653 0.000 1.164 228 G CA 1.601 46.513 45.100 -0.314 0.000 0.939 228 G HN 0.837 nan 8.290 nan 0.000 0.570 229 F N 1.234 121.176 119.950 -0.012 0.000 2.739 229 F HA 0.356 4.790 4.527 -0.155 0.000 0.366 229 F C 1.490 177.265 175.800 -0.042 0.000 1.279 229 F CA -0.017 57.950 58.000 -0.054 0.000 1.151 229 F CB 1.005 39.957 39.000 -0.079 0.000 1.132 229 F HN 0.185 nan 8.300 nan 0.000 0.511 230 E N 0.292 120.550 120.200 0.097 0.000 2.118 230 E HA -0.189 4.069 4.350 -0.153 0.000 0.195 230 E C 2.130 178.742 176.600 0.020 0.000 0.992 230 E CA 1.782 58.227 56.400 0.076 0.000 0.804 230 E CB -0.228 29.496 29.700 0.040 0.000 0.741 230 E HN 0.400 nan 8.360 nan 0.000 0.458 231 S N 0.641 116.333 115.700 -0.014 0.000 2.593 231 S HA 0.009 4.387 4.470 -0.153 0.000 0.217 231 S C 1.479 176.019 174.600 -0.099 0.000 0.966 231 S CA 0.095 58.258 58.200 -0.061 0.000 0.914 231 S CB -0.108 63.044 63.200 -0.080 0.000 0.776 231 S HN 0.137 nan 8.310 nan 0.000 0.523 232 N N 2.272 120.937 118.700 -0.059 0.000 2.149 232 N HA -0.104 4.544 4.740 -0.153 0.000 0.188 232 N C 1.572 176.971 175.510 -0.184 0.000 1.019 232 N CA 1.550 54.546 53.050 -0.090 0.000 0.857 232 N CB -0.328 38.126 38.487 -0.055 0.000 0.997 232 N HN 0.615 nan 8.380 nan 0.000 0.426 233 I N 0.711 121.111 120.570 -0.284 0.000 2.546 233 I HA -0.144 3.934 4.170 -0.153 0.000 0.255 233 I C 2.206 177.823 176.117 -0.834 0.000 1.163 233 I CA 0.521 61.503 61.300 -0.529 0.000 1.457 233 I CB -0.000 37.632 38.000 -0.613 0.000 1.092 233 I HN 0.119 nan 8.210 nan 0.000 0.434 234 R N 0.291 120.443 120.500 -0.580 0.000 2.073 234 R HA -0.120 4.128 4.340 -0.153 0.000 0.234 234 R C 2.306 178.577 176.300 -0.048 0.000 1.134 234 R CA 1.310 57.218 56.100 -0.320 0.000 0.952 234 R CB -0.338 29.927 30.300 -0.060 0.000 0.850 234 R HN 0.312 nan 8.270 nan 0.000 0.433 235 R N 0.193 120.656 120.500 -0.061 0.000 2.189 235 R HA -0.119 4.130 4.340 -0.153 0.000 0.223 235 R C 2.214 178.639 176.300 0.209 0.000 1.092 235 R CA 0.971 57.120 56.100 0.083 0.000 0.989 235 R CB -0.042 30.193 30.300 -0.109 0.000 0.876 235 R HN 0.126 nan 8.270 nan 0.000 0.457 236 Q N -0.020 119.805 119.800 0.042 0.000 2.083 236 Q HA -0.144 4.104 4.340 -0.153 0.000 0.198 236 Q C 1.424 177.576 176.000 0.254 0.000 0.969 236 Q CA 1.449 57.309 55.803 0.096 0.000 0.838 236 Q CB -0.065 28.653 28.738 -0.033 0.000 0.900 236 Q HN 0.264 nan 8.270 nan 0.000 0.436 237 W N 0.422 121.801 121.300 0.132 0.000 2.354 237 W HA -0.076 4.488 4.660 -0.160 0.000 0.315 237 W C 1.970 178.541 176.519 0.087 0.000 1.206 237 W CA 0.715 58.128 57.345 0.114 0.000 1.290 237 W CB -1.100 28.296 29.460 -0.107 0.000 1.152 237 W HN 0.221 nan 8.180 nan 0.000 0.489 238 L N 0.218 121.651 121.223 0.350 0.000 2.083 238 L HA -0.225 4.023 4.340 -0.153 0.000 0.209 238 L C 2.539 179.511 176.870 0.171 0.000 1.083 238 L CA 1.633 56.637 54.840 0.273 0.000 0.752 238 L CB -0.915 41.382 42.059 0.396 0.000 0.899 238 L HN -0.056 nan 8.230 nan 0.000 0.433 239 K N 0.204 120.732 120.400 0.212 0.000 2.026 239 K HA -0.198 4.030 4.320 -0.153 0.000 0.208 239 K C 1.475 178.108 176.600 0.056 0.000 1.048 239 K CA 1.772 58.077 56.287 0.031 0.000 0.929 239 K CB -0.010 32.608 32.500 0.196 0.000 0.713 239 K HN 0.263 nan 8.250 nan 0.000 0.439 240 D N 0.613 121.106 120.400 0.153 0.000 2.371 240 D HA -0.082 4.466 4.640 -0.153 0.000 0.221 240 D C 1.380 177.763 176.300 0.137 0.000 0.986 240 D CA 0.634 54.723 54.000 0.148 0.000 0.899 240 D CB 0.229 41.154 40.800 0.208 0.000 0.902 240 D HN 0.293 nan 8.370 nan 0.000 0.530 241 L N -0.665 120.641 121.223 0.137 0.000 2.607 241 L HA 0.169 4.417 4.340 -0.153 0.000 0.228 241 L C 1.446 178.354 176.870 0.063 0.000 1.123 241 L CA 0.237 55.150 54.840 0.123 0.000 0.890 241 L CB 0.305 42.453 42.059 0.148 0.000 1.103 241 L HN 0.105 nan 8.230 nan 0.000 0.468 242 G N -0.152 108.660 108.800 0.020 0.000 2.175 242 G HA2 -0.244 3.624 3.960 -0.153 0.000 0.244 242 G HA3 -0.244 3.624 3.960 -0.153 0.000 0.244 242 G C 0.284 175.145 174.900 -0.066 0.000 0.982 242 G CA 0.037 45.128 45.100 -0.016 0.000 0.641 242 G HN 0.068 nan 8.290 nan 0.000 0.527 243 V N 1.978 121.831 119.914 -0.101 0.000 2.585 243 V HA 0.279 4.308 4.120 -0.153 0.000 0.296 243 V C 0.365 176.223 176.094 -0.394 0.000 1.035 243 V CA -0.176 62.035 62.300 -0.149 0.000 1.084 243 V CB 1.098 32.888 31.823 -0.056 0.000 0.953 243 V HN 0.286 nan 8.190 nan 0.000 0.483 244 D N 4.249 124.519 120.400 -0.217 0.000 2.256 244 D HA 0.372 4.920 4.640 -0.153 0.000 0.250 244 D C -0.453 175.820 176.300 -0.046 0.000 1.093 244 D CA 0.172 54.057 54.000 -0.192 0.000 0.882 244 D CB 1.157 41.934 40.800 -0.038 0.000 1.185 244 D HN 0.398 nan 8.370 nan 0.000 0.437 245 F N 1.165 121.217 119.950 0.170 0.000 2.375 245 F HA 0.307 4.737 4.527 -0.162 0.000 0.361 245 F C 0.179 176.135 175.800 0.260 0.000 1.117 245 F CA -1.025 57.147 58.000 0.287 0.000 1.037 245 F CB 1.420 40.703 39.000 0.472 0.000 1.192 245 F HN -0.134 nan 8.300 nan 0.000 0.452 246 V N 4.422 124.508 119.914 0.286 0.000 2.435 246 V HA 0.370 4.398 4.120 -0.153 0.000 0.290 246 V C -0.598 175.491 176.094 -0.008 0.000 1.030 246 V CA -0.797 61.562 62.300 0.099 0.000 0.881 246 V CB 1.562 33.307 31.823 -0.130 0.000 0.983 246 V HN 0.433 nan 8.190 nan 0.000 0.445 247 F N 4.745 124.716 119.950 0.035 0.000 2.467 247 F HA 0.635 5.074 4.527 -0.146 0.000 0.336 247 F C 0.098 175.930 175.800 0.053 0.000 1.123 247 F CA -0.731 57.337 58.000 0.114 0.000 0.964 247 F CB 1.605 40.690 39.000 0.141 0.000 1.136 247 F HN 0.232 nan 8.300 nan 0.000 0.447 248 I N 3.742 124.370 120.570 0.096 0.000 2.411 248 I HA 0.372 4.450 4.170 -0.153 0.000 0.284 248 I C -1.185 175.034 176.117 0.171 0.000 1.012 248 I CA -0.331 60.946 61.300 -0.037 0.000 1.119 248 I CB 1.459 39.088 38.000 -0.619 0.000 1.261 248 I HN 0.456 nan 8.210 nan 0.000 0.448 249 D N 8.024 128.607 120.400 0.305 0.000 2.812 249 D HA 0.203 4.751 4.640 -0.153 0.000 0.210 249 D C -2.435 174.115 176.300 0.417 0.000 1.260 249 D CA -1.361 52.859 54.000 0.365 0.000 0.817 249 D CB 3.221 44.260 40.800 0.399 0.000 1.694 249 D HN 0.024 nan 8.370 nan 0.000 0.530 250 P HA -0.096 nan 4.420 nan 0.000 0.218 250 P C -0.081 177.484 177.300 0.442 0.000 1.146 250 P CA 1.120 64.383 63.100 0.272 0.000 0.813 250 P CB 0.006 31.822 31.700 0.194 0.000 0.778 251 H N -0.828 118.420 119.070 0.296 0.000 2.481 251 H HA 0.324 4.789 4.556 -0.153 0.000 0.333 251 H C -0.307 175.008 175.328 -0.021 0.000 1.066 251 H CA -1.098 55.018 56.048 0.113 0.000 1.209 251 H CB 0.821 30.500 29.762 -0.138 0.000 1.445 251 H HN -0.162 nan 8.280 nan 0.000 0.488 252 M N 6.290 125.356 119.600 -0.891 0.000 3.102 252 M HA -0.033 4.355 4.480 -0.153 0.000 0.269 252 M C -0.329 175.164 176.300 -1.344 0.000 1.551 252 M CA -0.293 54.025 55.300 -1.636 0.000 1.629 252 M CB -0.917 30.385 32.600 -2.165 0.000 1.324 252 M HN 0.650 nan 8.290 nan 0.000 0.509 253 N N 1.568 119.723 118.700 -0.908 0.000 2.202 253 N HA -0.128 4.520 4.740 -0.153 0.000 0.218 253 N C 0.596 175.686 175.510 -0.700 0.000 1.328 253 N CA 0.395 53.016 53.050 -0.716 0.000 0.884 253 N CB 0.228 38.578 38.487 -0.228 0.000 1.106 253 N HN 0.429 nan 8.380 nan 0.000 0.439 254 H N -1.371 117.538 119.070 -0.269 0.000 2.456 254 H HA -0.055 4.409 4.556 -0.154 0.000 0.296 254 H C 1.249 176.391 175.328 -0.310 0.000 1.079 254 H CA 1.815 57.715 56.048 -0.247 0.000 1.322 254 H CB -0.432 29.248 29.762 -0.136 0.000 1.388 254 H HN 0.637 nan 8.280 nan 0.000 0.538 255 T N 0.688 115.090 114.554 -0.254 0.000 2.812 255 T HA 0.011 4.269 4.350 -0.153 0.000 0.264 255 T C 2.380 176.600 174.700 -0.799 0.000 1.042 255 T CA 0.954 62.830 62.100 -0.375 0.000 1.140 255 T CB -0.228 68.496 68.868 -0.240 0.000 0.870 255 T HN 0.424 nan 8.240 nan 0.000 0.445 256 A N 2.121 124.224 122.820 -1.196 0.000 1.877 256 A HA -0.114 4.114 4.320 -0.153 0.000 0.216 256 A C 2.328 179.409 177.584 -0.839 0.000 1.186 256 A CA 1.309 52.378 52.037 -1.614 0.000 0.620 256 A CB -0.519 17.685 19.000 -1.327 0.000 0.822 256 A HN 0.399 nan 8.150 nan 0.000 0.443 257 R N -1.296 118.819 120.500 -0.643 0.000 2.200 257 R HA -0.109 4.139 4.340 -0.153 0.000 0.234 257 R C 1.908 178.025 176.300 -0.305 0.000 1.127 257 R CA 1.370 57.210 56.100 -0.434 0.000 0.989 257 R CB -0.377 29.711 30.300 -0.352 0.000 0.869 257 R HN 0.512 nan 8.270 nan 0.000 0.459 258 L N -0.292 120.742 121.223 -0.315 0.000 2.253 258 L HA 0.002 4.250 4.340 -0.153 0.000 0.205 258 L C 1.201 177.973 176.870 -0.162 0.000 1.078 258 L CA 1.025 55.739 54.840 -0.210 0.000 0.805 258 L CB 0.795 42.740 42.059 -0.190 0.000 0.963 258 L HN 0.024 nan 8.230 nan 0.000 0.459 259 V N -3.373 116.415 119.914 -0.210 0.000 3.047 259 V HA 0.655 4.683 4.120 -0.153 0.000 0.374 259 V C 0.269 176.416 176.094 0.088 0.000 1.399 259 V CA -0.231 62.067 62.300 -0.003 0.000 1.251 259 V CB -0.581 31.335 31.823 0.154 0.000 1.228 259 V HN 0.182 nan 8.190 nan 0.000 0.589 260 A N 0.029 122.761 122.820 -0.148 0.000 2.363 260 A HA 0.569 4.797 4.320 -0.153 0.000 0.270 260 A C 0.755 178.412 177.584 0.123 0.000 1.121 260 A CA 0.159 52.190 52.037 -0.009 0.000 0.800 260 A CB 0.342 19.179 19.000 -0.270 0.000 1.052 260 A HN 0.466 nan 8.150 nan 0.000 0.493 261 D N 0.100 120.637 120.400 0.228 0.000 2.327 261 D HA 0.108 4.657 4.640 -0.153 0.000 0.205 261 D C 0.104 176.481 176.300 0.128 0.000 0.989 261 D CA 1.033 55.118 54.000 0.141 0.000 0.873 261 D CB 0.463 41.334 40.800 0.119 0.000 0.955 261 D HN 0.455 nan 8.370 nan 0.000 0.515 262 K N -0.282 120.217 120.400 0.165 0.000 2.572 262 K HA 0.273 4.501 4.320 -0.153 0.000 0.263 262 K C -2.415 174.296 176.600 0.185 0.000 0.932 262 K CA -0.695 55.666 56.287 0.124 0.000 0.838 262 K CB 1.612 34.118 32.500 0.009 0.000 1.366 262 K HN -0.086 nan 8.250 nan 0.000 0.425 263 W N 6.192 127.485 121.300 -0.012 0.000 2.839 263 W HA 0.648 5.214 4.660 -0.156 0.000 0.334 263 W C -1.930 174.687 176.519 0.163 0.000 1.064 263 W CA -0.906 56.451 57.345 0.020 0.000 1.236 263 W CB 0.934 30.394 29.460 0.001 0.000 1.405 263 W HN 0.304 nan 8.180 nan 0.000 0.478 264 F N 4.069 123.756 119.950 -0.439 0.000 2.443 264 F HA 0.476 4.913 4.527 -0.151 0.000 0.335 264 F C 0.426 175.722 175.800 -0.840 0.000 1.104 264 F CA -1.687 55.971 58.000 -0.570 0.000 1.013 264 F CB 1.980 40.797 39.000 -0.305 0.000 1.136 264 F HN 0.274 nan 8.300 nan 0.000 0.470 265 S N 5.556 120.884 115.700 -0.620 0.000 2.426 265 S HA 0.438 4.816 4.470 -0.153 0.000 0.236 265 S C -2.777 171.715 174.600 -0.180 0.000 1.368 265 S CA -1.502 56.435 58.200 -0.438 0.000 1.154 265 S CB 0.104 62.947 63.200 -0.594 0.000 1.037 265 S HN 0.263 nan 8.310 nan 0.000 0.481 266 P HA 0.262 nan 4.420 nan 0.000 0.284 266 P C -0.699 176.601 177.300 0.000 0.000 1.253 266 P CA -0.580 62.506 63.100 -0.023 0.000 0.800 266 P CB 0.748 32.489 31.700 0.069 0.000 0.961 267 K N 2.396 122.778 120.400 -0.031 0.000 2.469 267 K HA 0.095 4.323 4.320 -0.153 0.000 0.274 267 K C 0.892 177.475 176.600 -0.029 0.000 0.983 267 K CA -0.234 56.035 56.287 -0.030 0.000 0.974 267 K CB -0.067 32.400 32.500 -0.055 0.000 0.913 267 K HN 0.508 nan 8.250 nan 0.000 0.493 268 I N -1.152 119.398 120.570 -0.034 0.000 2.845 268 I HA 0.030 4.108 4.170 -0.153 0.000 0.296 268 I C 0.986 176.987 176.117 -0.192 0.000 1.216 268 I CA 0.446 61.701 61.300 -0.075 0.000 1.438 268 I CB -0.140 37.829 38.000 -0.052 0.000 1.342 268 I HN 0.841 nan 8.210 nan 0.000 0.577 269 G N 3.463 111.966 108.800 -0.494 0.000 2.198 269 G HA2 -0.275 3.594 3.960 -0.153 0.000 0.260 269 G HA3 -0.275 3.594 3.960 -0.153 0.000 0.260 269 G C 0.467 175.136 174.900 -0.385 0.000 1.025 269 G CA 0.505 45.040 45.100 -0.941 0.000 0.769 269 G HN 1.379 nan 8.290 nan 0.000 0.507 270 T N -4.067 110.410 114.554 -0.128 0.000 3.111 270 T HA 0.327 4.585 4.350 -0.153 0.000 0.284 270 T C 1.116 176.058 174.700 0.403 0.000 0.983 270 T CA 0.904 63.121 62.100 0.194 0.000 0.900 270 T CB 0.412 69.315 68.868 0.059 0.000 1.132 270 T HN 0.086 nan 8.240 nan 0.000 0.531 271 D N 2.416 123.157 120.400 0.568 0.000 2.123 271 D HA -0.190 4.358 4.640 -0.153 0.000 0.196 271 D C 2.048 178.882 176.300 0.891 0.000 0.992 271 D CA 1.705 56.189 54.000 0.807 0.000 0.833 271 D CB -0.153 41.180 40.800 0.889 0.000 0.954 271 D HN 0.677 nan 8.370 nan 0.000 0.455 272 H N 0.016 119.493 119.070 0.678 0.000 2.521 272 H HA 0.210 4.674 4.556 -0.154 0.000 0.286 272 H C 1.815 177.605 175.328 0.769 0.000 1.034 272 H CA 1.071 57.511 56.048 0.653 0.000 1.278 272 H CB -0.750 29.436 29.762 0.706 0.000 1.386 272 H HN 0.147 nan 8.280 nan 0.000 0.567 273 A N 2.020 125.114 122.820 0.457 0.000 1.930 273 A HA 0.015 4.243 4.320 -0.153 0.000 0.217 273 A C 2.683 180.450 177.584 0.305 0.000 1.175 273 A CA 1.002 53.116 52.037 0.128 0.000 0.627 273 A CB -0.624 18.125 19.000 -0.419 0.000 0.815 273 A HN 0.357 nan 8.150 nan 0.000 0.443 274 L N 0.305 121.752 121.223 0.373 0.000 2.072 274 L HA -0.133 4.115 4.340 -0.153 0.000 0.205 274 L C 2.997 180.137 176.870 0.449 0.000 1.079 274 L CA 1.658 56.731 54.840 0.389 0.000 0.752 274 L CB -0.852 41.493 42.059 0.476 0.000 0.906 274 L HN 0.601 nan 8.230 nan 0.000 0.436 275 S N -0.247 115.756 115.700 0.505 0.000 2.399 275 S HA -0.173 4.205 4.470 -0.153 0.000 0.231 275 S C 1.887 176.526 174.600 0.065 0.000 1.022 275 S CA 1.019 59.352 58.200 0.222 0.000 0.983 275 S CB -0.808 62.389 63.200 -0.005 0.000 0.803 275 S HN 0.289 nan 8.310 nan 0.000 0.480 276 F N 2.073 122.172 119.950 0.248 0.000 2.259 276 F HA 0.188 4.625 4.527 -0.149 0.000 0.298 276 F C 2.786 178.600 175.800 0.023 0.000 1.088 276 F CA 0.710 58.780 58.000 0.116 0.000 1.358 276 F CB -0.356 38.696 39.000 0.086 0.000 1.040 276 F HN 0.316 nan 8.300 nan 0.000 0.505 277 A N -0.158 122.821 122.820 0.266 0.000 2.016 277 A HA -0.041 4.187 4.320 -0.153 0.000 0.217 277 A C 2.086 179.701 177.584 0.052 0.000 1.162 277 A CA 1.020 53.150 52.037 0.156 0.000 0.662 277 A CB -0.786 18.308 19.000 0.156 0.000 0.812 277 A HN 0.402 nan 8.150 nan 0.000 0.450 278 I N -0.553 119.970 120.570 -0.078 0.000 2.406 278 I HA -0.171 3.907 4.170 -0.153 0.000 0.249 278 I C 2.885 178.520 176.117 -0.803 0.000 1.122 278 I CA 0.883 61.922 61.300 -0.436 0.000 1.431 278 I CB -0.190 37.502 38.000 -0.513 0.000 1.087 278 I HN 0.333 nan 8.210 nan 0.000 0.424 279 A N 0.186 122.720 122.820 -0.477 0.000 1.930 279 A HA -0.272 3.956 4.320 -0.153 0.000 0.217 279 A C 2.272 179.782 177.584 -0.124 0.000 1.175 279 A CA 1.288 53.154 52.037 -0.284 0.000 0.627 279 A CB -0.994 18.026 19.000 0.033 0.000 0.815 279 A HN 0.506 nan 8.150 nan 0.000 0.443 280 Y N 1.404 121.592 120.300 -0.187 0.000 2.151 280 Y HA -0.238 4.220 4.550 -0.153 0.000 0.284 280 Y C 2.583 178.443 175.900 -0.067 0.000 1.166 280 Y CA 2.414 60.427 58.100 -0.145 0.000 1.163 280 Y CB -0.669 37.704 38.460 -0.144 0.000 0.974 280 Y HN 0.308 nan 8.280 nan 0.000 0.511 281 T N -0.370 114.164 114.554 -0.034 0.000 2.777 281 T HA -0.183 4.075 4.350 -0.153 0.000 0.266 281 T C 1.413 176.197 174.700 0.140 0.000 1.040 281 T CA 1.517 63.619 62.100 0.004 0.000 1.141 281 T CB -0.486 68.428 68.868 0.076 0.000 0.868 281 T HN 0.465 nan 8.240 nan 0.000 0.444 282 W N 1.501 122.805 121.300 0.006 0.000 2.363 282 W HA 0.121 4.701 4.660 -0.132 0.000 0.296 282 W C 2.012 178.596 176.519 0.109 0.000 1.212 282 W CA 0.004 57.391 57.345 0.070 0.000 1.260 282 W CB -1.379 28.099 29.460 0.029 0.000 1.131 282 W HN 0.286 nan 8.180 nan 0.000 0.530 283 L N 0.069 121.391 121.223 0.165 0.000 2.044 283 L HA -0.170 4.079 4.340 -0.153 0.000 0.205 283 L C 2.579 179.465 176.870 0.025 0.000 1.075 283 L CA 1.131 56.027 54.840 0.093 0.000 0.747 283 L CB -0.819 41.187 42.059 -0.089 0.000 0.903 283 L HN -0.223 nan 8.230 nan 0.000 0.435 284 K N 0.411 120.713 120.400 -0.163 0.000 2.148 284 K HA -0.119 4.109 4.320 -0.153 0.000 0.204 284 K C 1.464 178.048 176.600 -0.026 0.000 1.050 284 K CA 1.214 57.394 56.287 -0.179 0.000 0.942 284 K CB -0.024 32.255 32.500 -0.368 0.000 0.724 284 K HN 0.431 nan 8.250 nan 0.000 0.446 285 E N 0.263 120.496 120.200 0.055 0.000 2.501 285 E HA 0.010 4.268 4.350 -0.153 0.000 0.201 285 E C -0.893 175.775 176.600 0.113 0.000 1.016 285 E CA -0.134 56.320 56.400 0.090 0.000 0.920 285 E CB 0.267 30.039 29.700 0.120 0.000 1.023 285 E HN 0.204 nan 8.360 nan 0.000 0.474 286 D N 0.744 121.243 120.400 0.165 0.000 2.751 286 D HA -0.163 4.385 4.640 -0.153 0.000 0.233 286 D C -0.436 175.902 176.300 0.064 0.000 1.149 286 D CA 1.061 55.137 54.000 0.128 0.000 0.682 286 D CB -1.106 39.706 40.800 0.020 0.000 1.068 286 D HN 0.190 nan 8.370 nan 0.000 0.429 287 S N 0.085 115.902 115.700 0.195 0.000 3.334 287 S HA 0.502 4.880 4.470 -0.153 0.000 0.188 287 S C -0.273 174.293 174.600 -0.057 0.000 1.404 287 S CA -0.823 57.399 58.200 0.037 0.000 1.040 287 S CB -0.201 63.030 63.200 0.053 0.000 1.352 287 S HN 0.479 nan 8.310 nan 0.000 0.501 288 Y N -2.272 117.908 120.300 -0.200 0.000 2.750 288 Y HA 0.583 5.037 4.550 -0.160 0.000 0.335 288 Y C -1.254 174.546 175.900 -0.167 0.000 1.252 288 Y CA -1.441 56.493 58.100 -0.275 0.000 1.064 288 Y CB 0.265 38.632 38.460 -0.156 0.000 1.321 288 Y HN 0.130 nan 8.280 nan 0.000 0.451 289 D N 1.999 122.324 120.400 -0.125 0.000 2.508 289 D HA 0.150 4.698 4.640 -0.153 0.000 0.224 289 D C 0.439 176.655 176.300 -0.140 0.000 1.171 289 D CA 0.180 54.087 54.000 -0.155 0.000 1.006 289 D CB 0.556 41.285 40.800 -0.118 0.000 1.073 289 D HN 0.692 nan 8.370 nan 0.000 0.513 290 K N 1.615 121.793 120.400 -0.371 0.000 2.103 290 K HA -0.202 4.026 4.320 -0.153 0.000 0.207 290 K C 1.347 177.888 176.600 -0.099 0.000 1.048 290 K CA 1.240 57.355 56.287 -0.285 0.000 0.930 290 K CB 0.307 32.612 32.500 -0.326 0.000 0.716 290 K HN 0.269 nan 8.250 nan 0.000 0.444 291 E N 0.055 120.212 120.200 -0.072 0.000 2.106 291 E HA -0.177 4.081 4.350 -0.153 0.000 0.192 291 E C 1.740 178.339 176.600 -0.002 0.000 0.984 291 E CA 0.990 57.368 56.400 -0.036 0.000 0.806 291 E CB -0.384 29.294 29.700 -0.036 0.000 0.750 291 E HN 0.354 nan 8.360 nan 0.000 0.458 292 Y N 0.714 120.952 120.300 -0.103 0.000 2.145 292 Y HA -0.235 4.237 4.550 -0.130 0.000 0.286 292 Y C 2.092 177.941 175.900 -0.084 0.000 1.145 292 Y CA 1.338 59.382 58.100 -0.095 0.000 1.148 292 Y CB -0.160 38.259 38.460 -0.068 0.000 0.981 292 Y HN -0.123 nan 8.280 nan 0.000 0.507 293 V N 0.331 120.325 119.914 0.135 0.000 2.343 293 V HA -0.326 3.703 4.120 -0.153 0.000 0.247 293 V C 2.617 178.651 176.094 -0.100 0.000 1.051 293 V CA 1.770 64.039 62.300 -0.051 0.000 1.036 293 V CB -1.499 30.131 31.823 -0.322 0.000 0.654 293 V HN 0.572 nan 8.190 nan 0.000 0.451 294 A N -0.398 122.382 122.820 -0.067 0.000 2.019 294 A HA -0.045 4.183 4.320 -0.153 0.000 0.219 294 A C 2.270 179.831 177.584 -0.038 0.000 1.164 294 A CA 2.112 54.130 52.037 -0.031 0.000 0.644 294 A CB -0.440 18.547 19.000 -0.021 0.000 0.805 294 A HN 0.585 nan 8.150 nan 0.000 0.449 295 A N -0.934 121.829 122.820 -0.095 0.000 2.014 295 A HA 0.087 4.315 4.320 -0.153 0.000 0.210 295 A C 1.532 179.009 177.584 -0.178 0.000 1.188 295 A CA 0.876 52.831 52.037 -0.137 0.000 0.731 295 A CB 0.003 18.886 19.000 -0.196 0.000 0.858 295 A HN 0.461 nan 8.150 nan 0.000 0.464 296 N N -0.233 118.320 118.700 -0.244 0.000 2.184 296 N HA 0.318 4.966 4.740 -0.153 0.000 0.206 296 N C 0.151 175.744 175.510 0.139 0.000 1.151 296 N CA 0.692 53.635 53.050 -0.180 0.000 0.878 296 N CB 0.744 38.859 38.487 -0.620 0.000 1.014 296 N HN 0.418 nan 8.380 nan 0.000 0.512 297 A N 0.165 123.074 122.820 0.149 0.000 2.311 297 A HA 0.594 4.822 4.320 -0.153 0.000 0.334 297 A C -1.054 176.737 177.584 0.345 0.000 1.139 297 A CA -0.326 51.903 52.037 0.321 0.000 0.830 297 A CB 1.056 20.193 19.000 0.227 0.000 1.234 297 A HN 0.325 nan 8.150 nan 0.000 0.483 298 H N -0.982 118.295 119.070 0.345 0.000 2.667 298 H HA 0.499 4.962 4.556 -0.154 0.000 0.353 298 H C 0.626 176.143 175.328 0.316 0.000 1.072 298 H CA 0.498 56.706 56.048 0.267 0.000 1.214 298 H CB 1.431 31.321 29.762 0.214 0.000 1.600 298 H HN 1.629 nan 8.280 nan 0.000 0.527 299 G N 3.578 112.190 108.800 -0.314 0.000 2.153 299 G HA2 -0.375 3.493 3.960 -0.153 0.000 0.252 299 G HA3 -0.375 3.493 3.960 -0.153 0.000 0.252 299 G C 0.719 175.655 174.900 0.059 0.000 0.994 299 G CA 0.619 45.629 45.100 -0.150 0.000 0.698 299 G HN 0.601 nan 8.290 nan 0.000 0.521 300 F N 0.944 120.834 119.950 -0.101 0.000 2.186 300 F HA 0.100 4.538 4.527 -0.148 0.000 0.299 300 F C 2.372 178.171 175.800 -0.002 0.000 1.090 300 F CA 2.269 60.141 58.000 -0.214 0.000 1.307 300 F CB 0.043 38.865 39.000 -0.297 0.000 1.019 300 F HN 0.281 nan 8.300 nan 0.000 0.489 301 E N 0.529 120.764 120.200 0.059 0.000 2.058 301 E HA -0.229 4.029 4.350 -0.153 0.000 0.194 301 E C 1.977 178.547 176.600 -0.050 0.000 0.997 301 E CA 1.965 58.372 56.400 0.010 0.000 0.801 301 E CB -0.382 29.352 29.700 0.057 0.000 0.746 301 E HN 0.446 nan 8.360 nan 0.000 0.450 302 E N -0.434 119.763 120.200 -0.005 0.000 2.077 302 E HA -0.176 4.082 4.350 -0.153 0.000 0.193 302 E C 1.658 178.284 176.600 0.043 0.000 0.989 302 E CA 1.069 57.480 56.400 0.019 0.000 0.800 302 E CB -0.408 29.318 29.700 0.043 0.000 0.746 302 E HN 0.360 nan 8.360 nan 0.000 0.452 303 W N 1.520 122.726 121.300 -0.157 0.000 2.355 303 W HA -0.176 4.391 4.660 -0.154 0.000 0.309 303 W C 2.397 178.808 176.519 -0.180 0.000 1.206 303 W CA 2.230 59.503 57.345 -0.120 0.000 1.284 303 W CB -0.572 28.787 29.460 -0.169 0.000 1.145 303 W HN 0.075 nan 8.180 nan 0.000 0.502 304 A N 0.195 122.790 122.820 -0.376 0.000 1.917 304 A HA -0.273 3.955 4.320 -0.153 0.000 0.219 304 A C 1.792 179.185 177.584 -0.317 0.000 1.182 304 A CA 2.244 53.987 52.037 -0.491 0.000 0.633 304 A CB -1.143 17.586 19.000 -0.452 0.000 0.819 304 A HN 0.341 nan 8.150 nan 0.000 0.448 305 D N -1.865 118.423 120.400 -0.187 0.000 2.149 305 D HA -0.172 4.376 4.640 -0.153 0.000 0.198 305 D C 1.640 177.849 176.300 -0.151 0.000 0.990 305 D CA 1.680 55.602 54.000 -0.129 0.000 0.839 305 D CB -0.326 40.436 40.800 -0.063 0.000 0.948 305 D HN 0.672 nan 8.370 nan 0.000 0.460 306 Y N 1.513 121.636 120.300 -0.295 0.000 2.184 306 Y HA -0.162 4.295 4.550 -0.155 0.000 0.290 306 Y C 2.216 177.844 175.900 -0.453 0.000 1.129 306 Y CA 0.943 58.840 58.100 -0.339 0.000 1.144 306 Y CB -0.392 37.875 38.460 -0.321 0.000 0.995 306 Y HN -0.236 nan 8.280 nan 0.000 0.513 307 V N 0.880 120.415 119.914 -0.631 0.000 2.392 307 V HA -0.321 3.707 4.120 -0.153 0.000 0.249 307 V C 2.309 178.145 176.094 -0.431 0.000 1.059 307 V CA 2.054 63.966 62.300 -0.647 0.000 1.051 307 V CB -0.784 30.666 31.823 -0.622 0.000 0.658 307 V HN 0.441 nan 8.190 nan 0.000 0.455 308 L N 0.241 121.283 121.223 -0.302 0.000 2.552 308 L HA 0.191 4.439 4.340 -0.153 0.000 0.227 308 L C 1.829 178.575 176.870 -0.206 0.000 1.146 308 L CA 0.919 55.683 54.840 -0.126 0.000 0.858 308 L CB -0.610 41.373 42.059 -0.127 0.000 0.969 308 L HN 0.561 nan 8.230 nan 0.000 0.451 309 G N -0.118 108.450 108.800 -0.387 0.000 2.159 309 G HA2 -0.322 3.546 3.960 -0.153 0.000 0.256 309 G HA3 -0.322 3.546 3.960 -0.153 0.000 0.256 309 G C 1.015 175.772 174.900 -0.238 0.000 0.977 309 G CA 0.638 45.504 45.100 -0.391 0.000 0.652 309 G HN 0.371 nan 8.290 nan 0.000 0.531 310 K N -0.177 120.117 120.400 -0.176 0.000 2.025 310 K HA -0.042 4.186 4.320 -0.153 0.000 0.207 310 K C 2.876 179.427 176.600 -0.082 0.000 1.049 310 K CA 1.988 58.210 56.287 -0.108 0.000 0.933 310 K CB -0.336 32.115 32.500 -0.081 0.000 0.714 310 K HN 0.583 nan 8.250 nan 0.000 0.438 311 T N -0.029 114.487 114.554 -0.064 0.000 2.942 311 T HA -0.095 4.163 4.350 -0.153 0.000 0.265 311 T C 1.491 176.181 174.700 -0.015 0.000 1.062 311 T CA 1.316 63.406 62.100 -0.016 0.000 1.139 311 T CB -0.163 68.725 68.868 0.034 0.000 0.883 311 T HN 0.231 nan 8.240 nan 0.000 0.468 312 D N 0.590 120.962 120.400 -0.047 0.000 2.379 312 D HA 0.239 4.787 4.640 -0.153 0.000 0.208 312 D C 1.628 177.860 176.300 -0.114 0.000 1.065 312 D CA 0.523 54.490 54.000 -0.055 0.000 0.848 312 D CB -0.578 40.208 40.800 -0.023 0.000 0.949 312 D HN 0.604 nan 8.370 nan 0.000 0.509 313 G N -0.413 108.300 108.800 -0.145 0.000 2.143 313 G HA2 -0.214 3.654 3.960 -0.153 0.000 0.249 313 G HA3 -0.214 3.654 3.960 -0.153 0.000 0.249 313 G C 0.086 174.869 174.900 -0.195 0.000 0.981 313 G CA 0.452 45.468 45.100 -0.141 0.000 0.665 313 G HN 0.472 nan 8.290 nan 0.000 0.528 314 T N 1.699 116.068 114.554 -0.309 0.000 3.008 314 T HA 0.505 4.763 4.350 -0.153 0.000 0.328 314 T C -2.839 171.491 174.700 -0.618 0.000 1.020 314 T CA -0.892 60.959 62.100 -0.415 0.000 1.043 314 T CB 2.858 71.462 68.868 -0.439 0.000 1.010 314 T HN 0.031 nan 8.240 nan 0.000 0.466 315 P HA 0.138 nan 4.420 nan 0.000 0.268 315 P C -0.011 176.721 177.300 -0.946 0.000 1.204 315 P CA -0.527 62.222 63.100 -0.586 0.000 0.768 315 P CB 0.509 31.996 31.700 -0.354 0.000 0.842 316 K N 2.312 122.063 120.400 -1.082 0.000 2.737 316 K HA 0.102 4.330 4.320 -0.153 0.000 0.251 316 K C 0.589 176.650 176.600 -0.898 0.000 1.280 316 K CA 0.166 55.748 56.287 -1.176 0.000 1.219 316 K CB -1.313 30.634 32.500 -0.922 0.000 1.587 316 K HN 0.492 nan 8.250 nan 0.000 0.279 317 T N -3.250 110.785 114.554 -0.866 0.000 2.813 317 T HA 0.020 4.278 4.350 -0.153 0.000 0.297 317 T C 1.653 176.290 174.700 -0.105 0.000 1.036 317 T CA -0.578 61.142 62.100 -0.634 0.000 1.044 317 T CB 0.893 69.518 68.868 -0.404 0.000 0.993 317 T HN 0.381 nan 8.240 nan 0.000 0.535 318 C N 1.068 120.348 119.300 -0.033 0.000 2.422 318 C HA 0.005 4.373 4.460 -0.153 0.000 0.279 318 C C 2.753 177.728 174.990 -0.024 0.000 1.305 318 C CA 0.616 59.641 59.018 0.012 0.000 1.757 318 C CB -1.466 26.293 27.740 0.031 0.000 1.962 318 C HN 0.985 nan 8.230 nan 0.000 0.499 319 E N -0.498 119.688 120.200 -0.024 0.000 2.107 319 E HA -0.169 4.089 4.350 -0.153 0.000 0.191 319 E C 1.632 178.206 176.600 -0.044 0.000 0.982 319 E CA 0.935 57.311 56.400 -0.041 0.000 0.809 319 E CB -0.335 29.348 29.700 -0.029 0.000 0.756 319 E HN 0.859 nan 8.360 nan 0.000 0.459 320 W N 1.301 122.477 121.300 -0.207 0.000 2.381 320 W HA -0.105 4.461 4.660 -0.155 0.000 0.301 320 W C 2.124 178.509 176.519 -0.223 0.000 1.205 320 W CA 1.982 59.190 57.345 -0.230 0.000 1.285 320 W CB -0.311 28.961 29.460 -0.314 0.000 1.133 320 W HN 0.032 nan 8.180 nan 0.000 0.521 321 A N 0.060 122.694 122.820 -0.310 0.000 2.014 321 A HA -0.180 4.048 4.320 -0.153 0.000 0.218 321 A C 1.994 179.329 177.584 -0.416 0.000 1.163 321 A CA 1.720 53.424 52.037 -0.555 0.000 0.652 321 A CB -0.908 18.008 19.000 -0.139 0.000 0.808 321 A HN 0.554 nan 8.150 nan 0.000 0.449 322 E N -0.102 119.930 120.200 -0.280 0.000 2.028 322 E HA -0.237 4.021 4.350 -0.153 0.000 0.191 322 E C 1.928 178.374 176.600 -0.257 0.000 0.988 322 E CA 1.256 57.514 56.400 -0.237 0.000 0.799 322 E CB -0.208 29.389 29.700 -0.173 0.000 0.755 322 E HN 0.707 nan 8.360 nan 0.000 0.447 323 E N -0.292 119.744 120.200 -0.273 0.000 2.267 323 E HA -0.207 4.051 4.350 -0.153 0.000 0.197 323 E C 1.753 178.174 176.600 -0.297 0.000 0.998 323 E CA 0.924 57.174 56.400 -0.250 0.000 0.830 323 E CB 0.224 29.794 29.700 -0.217 0.000 0.751 323 E HN 0.251 nan 8.360 nan 0.000 0.491 324 E N -0.612 119.332 120.200 -0.426 0.000 2.102 324 E HA -0.051 4.207 4.350 -0.153 0.000 0.190 324 E C 2.106 178.566 176.600 -0.233 0.000 0.971 324 E CA 1.202 57.377 56.400 -0.375 0.000 0.821 324 E CB 0.224 29.556 29.700 -0.613 0.000 0.777 324 E HN 0.245 nan 8.360 nan 0.000 0.460 325 S N -1.450 114.111 115.700 -0.232 0.000 2.497 325 S HA 0.251 4.629 4.470 -0.153 0.000 0.218 325 S C 1.627 176.135 174.600 -0.152 0.000 1.023 325 S CA 0.729 58.839 58.200 -0.150 0.000 0.913 325 S CB 0.930 64.060 63.200 -0.117 0.000 0.800 325 S HN 0.280 nan 8.310 nan 0.000 0.505 326 G N 0.672 109.365 108.800 -0.178 0.000 2.175 326 G HA2 -0.226 3.642 3.960 -0.153 0.000 0.244 326 G HA3 -0.226 3.642 3.960 -0.153 0.000 0.244 326 G C 0.022 174.802 174.900 -0.200 0.000 0.982 326 G CA -0.000 45.001 45.100 -0.165 0.000 0.641 326 G HN 0.684 nan 8.290 nan 0.000 0.527 327 V N 2.548 122.313 119.914 -0.247 0.000 2.455 327 V HA 0.378 4.406 4.120 -0.153 0.000 0.273 327 V C -1.493 174.404 176.094 -0.328 0.000 1.045 327 V CA -1.345 60.743 62.300 -0.354 0.000 0.976 327 V CB 1.267 32.807 31.823 -0.472 0.000 0.993 327 V HN 0.109 nan 8.190 nan 0.000 0.475 328 P HA -0.035 nan 4.420 nan 0.000 0.260 328 P C 0.646 177.821 177.300 -0.209 0.000 1.172 328 P CA 0.468 63.440 63.100 -0.213 0.000 0.760 328 P CB 0.616 32.215 31.700 -0.169 0.000 0.773 329 A N 4.071 126.808 122.820 -0.138 0.000 1.908 329 A HA -0.261 3.967 4.320 -0.153 0.000 0.218 329 A C 2.190 179.744 177.584 -0.051 0.000 1.181 329 A CA 2.037 54.018 52.037 -0.093 0.000 0.627 329 A CB -1.760 17.204 19.000 -0.060 0.000 0.818 329 A HN 0.748 nan 8.150 nan 0.000 0.445 330 C N -0.768 118.510 119.300 -0.036 0.000 2.425 330 C HA -0.055 4.313 4.460 -0.153 0.000 0.277 330 C C 2.218 177.228 174.990 0.033 0.000 1.280 330 C CA 1.060 60.084 59.018 0.009 0.000 1.744 330 C CB -1.495 26.253 27.740 0.013 0.000 1.989 330 C HN 0.654 nan 8.230 nan 0.000 0.491 331 E N 1.164 121.356 120.200 -0.012 0.000 2.158 331 E HA -0.006 4.252 4.350 -0.153 0.000 0.191 331 E C 2.133 178.810 176.600 0.127 0.000 0.982 331 E CA 1.088 57.532 56.400 0.074 0.000 0.823 331 E CB -0.168 29.531 29.700 -0.001 0.000 0.766 331 E HN 0.721 nan 8.360 nan 0.000 0.468 332 I N 1.010 121.542 120.570 -0.063 0.000 2.226 332 I HA -0.274 3.804 4.170 -0.153 0.000 0.245 332 I C 2.765 178.969 176.117 0.146 0.000 1.100 332 I CA 1.097 62.414 61.300 0.028 0.000 1.374 332 I CB -0.243 37.722 38.000 -0.058 0.000 1.057 332 I HN 0.022 nan 8.210 nan 0.000 0.413 333 R N 1.262 121.829 120.500 0.111 0.000 2.066 333 R HA -0.155 4.094 4.340 -0.153 0.000 0.232 333 R C 2.433 178.847 176.300 0.189 0.000 1.131 333 R CA 1.532 57.716 56.100 0.141 0.000 0.955 333 R CB -0.272 30.095 30.300 0.112 0.000 0.851 333 R HN 0.331 nan 8.270 nan 0.000 0.432 334 A N 1.218 124.148 122.820 0.184 0.000 1.892 334 A HA -0.206 4.022 4.320 -0.153 0.000 0.218 334 A C 2.068 179.807 177.584 0.258 0.000 1.188 334 A CA 1.588 53.745 52.037 0.200 0.000 0.631 334 A CB -0.694 18.414 19.000 0.180 0.000 0.822 334 A HN 0.426 nan 8.150 nan 0.000 0.447 335 L N -0.611 120.802 121.223 0.315 0.000 2.141 335 L HA 0.030 4.278 4.340 -0.153 0.000 0.209 335 L C 2.595 179.762 176.870 0.494 0.000 1.094 335 L CA 1.967 57.031 54.840 0.373 0.000 0.763 335 L CB -0.606 41.700 42.059 0.411 0.000 0.908 335 L HN 0.335 nan 8.230 nan 0.000 0.437 336 A N -0.078 122.994 122.820 0.421 0.000 1.877 336 A HA -0.211 4.017 4.320 -0.153 0.000 0.216 336 A C 2.417 180.400 177.584 0.665 0.000 1.186 336 A CA 1.852 54.167 52.037 0.463 0.000 0.620 336 A CB -0.519 18.579 19.000 0.164 0.000 0.822 336 A HN 0.493 nan 8.150 nan 0.000 0.443 337 R N -1.207 119.553 120.500 0.433 0.000 2.073 337 R HA -0.151 4.097 4.340 -0.153 0.000 0.234 337 R C 2.525 179.017 176.300 0.319 0.000 1.134 337 R CA 1.627 57.937 56.100 0.350 0.000 0.952 337 R CB -0.314 30.128 30.300 0.237 0.000 0.850 337 R HN 0.621 nan 8.270 nan 0.000 0.433 338 Q N 0.112 120.101 119.800 0.314 0.000 2.084 338 Q HA -0.193 4.055 4.340 -0.153 0.000 0.202 338 Q C 1.651 177.853 176.000 0.336 0.000 0.978 338 Q CA 1.465 57.426 55.803 0.263 0.000 0.844 338 Q CB -0.296 28.574 28.738 0.221 0.000 0.898 338 Q HN 0.418 nan 8.270 nan 0.000 0.426 339 W N 0.465 121.913 121.300 0.245 0.000 2.355 339 W HA -0.118 4.438 4.660 -0.173 0.000 0.309 339 W C 1.964 178.539 176.519 0.094 0.000 1.206 339 W CA 2.159 59.658 57.345 0.257 0.000 1.284 339 W CB -0.988 28.781 29.460 0.514 0.000 1.145 339 W HN 0.284 nan 8.180 nan 0.000 0.502 340 A N 1.270 124.280 122.820 0.317 0.000 1.902 340 A HA -0.246 3.982 4.320 -0.153 0.000 0.217 340 A C 2.037 179.607 177.584 -0.023 0.000 1.181 340 A CA 2.589 54.540 52.037 -0.144 0.000 0.623 340 A CB -0.917 17.916 19.000 -0.278 0.000 0.818 340 A HN 0.477 nan 8.150 nan 0.000 0.443 341 K N -1.504 118.939 120.400 0.073 0.000 2.459 341 K HA 0.088 4.316 4.320 -0.153 0.000 0.193 341 K C 0.053 176.685 176.600 0.054 0.000 1.030 341 K CA 0.291 56.607 56.287 0.048 0.000 1.026 341 K CB 0.184 32.721 32.500 0.063 0.000 0.809 341 K HN 0.095 nan 8.250 nan 0.000 0.504 342 K N 1.287 121.737 120.400 0.084 0.000 2.238 342 K HA 0.232 4.460 4.320 -0.153 0.000 0.239 342 K C -0.742 175.884 176.600 0.044 0.000 0.987 342 K CA -0.971 55.356 56.287 0.067 0.000 0.857 342 K CB 1.008 33.555 32.500 0.078 0.000 1.154 342 K HN -0.091 nan 8.250 nan 0.000 0.439 343 N N 1.631 120.352 118.700 0.035 0.000 2.549 343 N HA 0.080 4.728 4.740 -0.153 0.000 0.267 343 N C -0.971 174.531 175.510 -0.013 0.000 1.182 343 N CA 0.304 53.352 53.050 -0.005 0.000 1.019 343 N CB -0.034 38.491 38.487 0.063 0.000 1.380 343 N HN 0.283 nan 8.380 nan 0.000 0.505 344 T N 2.108 116.615 114.554 -0.078 0.000 2.795 344 T HA 0.332 4.590 4.350 -0.153 0.000 0.282 344 T C -0.151 174.421 174.700 -0.213 0.000 0.980 344 T CA -0.274 61.744 62.100 -0.137 0.000 1.012 344 T CB 0.508 69.179 68.868 -0.329 0.000 0.936 344 T HN 0.176 nan 8.240 nan 0.000 0.457 345 Y N 1.796 122.057 120.300 -0.064 0.000 2.342 345 Y HA 0.539 5.067 4.550 -0.036 0.000 0.334 345 Y C -0.048 175.778 175.900 -0.124 0.000 1.067 345 Y CA -1.339 56.772 58.100 0.017 0.000 1.128 345 Y CB 1.173 39.740 38.460 0.178 0.000 1.200 345 Y HN 0.416 nan 8.280 nan 0.000 0.464 346 L N 3.647 124.952 121.223 0.137 0.000 2.255 346 L HA 0.633 4.881 4.340 -0.153 0.000 0.289 346 L C -0.039 176.860 176.870 0.048 0.000 1.046 346 L CA -0.540 54.349 54.840 0.082 0.000 0.816 346 L CB 0.339 42.584 42.059 0.308 0.000 1.197 346 L HN 0.706 nan 8.230 nan 0.000 0.427 347 A N 5.502 128.247 122.820 -0.125 0.000 3.015 347 A HA 0.679 4.907 4.320 -0.153 0.000 0.293 347 A C 0.462 178.108 177.584 0.102 0.000 1.572 347 A CA -0.039 51.899 52.037 -0.165 0.000 1.274 347 A CB -0.603 18.048 19.000 -0.582 0.000 1.156 347 A HN 0.907 nan 8.150 nan 0.000 0.562 348 A N 2.054 124.980 122.820 0.178 0.000 2.376 348 A HA 0.619 4.847 4.320 -0.153 0.000 0.298 348 A C 1.062 178.886 177.584 0.400 0.000 1.271 348 A CA 0.542 52.797 52.037 0.364 0.000 0.926 348 A CB -0.853 18.282 19.000 0.225 0.000 1.141 348 A HN 2.564 nan 8.150 nan 0.000 0.539 349 G N 1.456 110.575 108.800 0.533 0.000 2.795 349 G HA2 0.181 4.049 3.960 -0.153 0.000 0.664 349 G HA3 0.181 4.049 3.960 -0.153 0.000 0.664 349 G C 0.798 175.810 174.900 0.187 0.000 1.381 349 G CA -0.155 45.177 45.100 0.387 0.000 0.853 349 G HN 1.598 nan 8.290 nan 0.000 0.545 350 G N -1.176 107.703 108.800 0.132 0.000 2.683 350 G HA2 0.355 4.223 3.960 -0.153 0.000 0.213 350 G HA3 0.355 4.223 3.960 -0.153 0.000 0.213 350 G C 1.679 176.544 174.900 -0.059 0.000 1.142 350 G CA 1.604 46.732 45.100 0.046 0.000 0.793 350 G HN 1.282 nan 8.290 nan 0.000 0.534 351 L N -0.078 121.070 121.223 -0.125 0.000 2.357 351 L HA 0.504 4.752 4.340 -0.153 0.000 0.211 351 L C 1.160 177.819 176.870 -0.352 0.000 1.075 351 L CA 1.525 56.170 54.840 -0.325 0.000 0.830 351 L CB 0.348 41.988 42.059 -0.699 0.000 0.996 351 L HN 0.288 nan 8.230 nan 0.000 0.467 352 G N -0.828 107.780 108.800 -0.320 0.000 2.766 352 G HA2 0.435 4.303 3.960 -0.153 0.000 0.208 352 G HA3 0.435 4.303 3.960 -0.153 0.000 0.208 352 G C 0.199 174.784 174.900 -0.524 0.000 0.991 352 G CA -0.352 44.562 45.100 -0.310 0.000 1.212 352 G HN 1.079 nan 8.290 nan 0.000 0.617 353 G N -0.219 108.265 108.800 -0.526 0.000 2.343 353 G HA2 0.466 4.334 3.960 -0.153 0.000 0.562 353 G HA3 0.466 4.334 3.960 -0.153 0.000 0.562 353 G C 0.375 175.068 174.900 -0.344 0.000 1.269 353 G CA 0.482 44.982 45.100 -1.000 0.000 1.011 353 G HN 1.901 nan 8.290 nan 0.000 0.498 354 W N -1.669 119.371 121.300 -0.433 0.000 2.801 354 W HA 0.293 4.864 4.660 -0.149 0.000 0.261 354 W C 1.392 178.173 176.519 0.436 0.000 0.592 354 W CA 2.443 59.823 57.345 0.059 0.000 0.632 354 W CB -1.580 27.767 29.460 -0.189 0.000 1.549 354 W HN 3.020 nan 8.180 nan 0.000 0.391 355 G N -1.080 107.991 108.800 0.451 0.000 2.911 355 G HA2 0.455 4.323 3.960 -0.153 0.000 0.686 355 G HA3 0.455 4.323 3.960 -0.153 0.000 0.686 355 G C 0.450 175.374 174.900 0.039 0.000 1.136 355 G CA 0.551 45.805 45.100 0.256 0.000 0.764 355 G HN 1.771 nan 8.290 nan 0.000 0.626 356 G N 0.644 109.403 108.800 -0.068 0.000 2.485 356 G HA2 0.187 4.055 3.960 -0.153 0.000 0.221 356 G HA3 0.187 4.055 3.960 -0.153 0.000 0.221 356 G C 2.055 176.860 174.900 -0.159 0.000 1.115 356 G CA 2.491 47.541 45.100 -0.083 0.000 0.751 356 G HN 2.087 nan 8.290 nan 0.000 0.567 357 A N 0.364 122.938 122.820 -0.409 0.000 2.070 357 A HA -0.096 4.132 4.320 -0.153 0.000 0.220 357 A C 2.624 179.911 177.584 -0.496 0.000 1.159 357 A CA 1.901 53.527 52.037 -0.685 0.000 0.656 357 A CB -0.970 17.023 19.000 -1.678 0.000 0.800 357 A HN 0.957 nan 8.150 nan 0.000 0.453 358 C N -0.178 119.031 119.300 -0.152 0.000 2.448 358 C HA 0.156 4.524 4.460 -0.153 0.000 0.280 358 C C 1.587 176.606 174.990 0.049 0.000 1.398 358 C CA 0.311 59.383 59.018 0.090 0.000 1.774 358 C CB -1.144 26.816 27.740 0.366 0.000 1.888 358 C HN 0.614 nan 8.230 nan 0.000 0.519 359 R N 1.172 121.686 120.500 0.023 0.000 3.559 359 R HA 0.726 4.974 4.340 -0.153 0.000 0.273 359 R C -0.389 175.912 176.300 0.002 0.000 1.423 359 R CA 0.364 56.494 56.100 0.049 0.000 1.581 359 R CB 0.077 30.418 30.300 0.068 0.000 1.338 359 R HN 0.492 nan 8.270 nan 0.000 0.667 360 A N 0.605 123.400 122.820 -0.042 0.000 2.588 360 A HA 0.369 4.597 4.320 -0.153 0.000 0.290 360 A C 0.559 178.066 177.584 -0.128 0.000 1.136 360 A CA -0.400 51.599 52.037 -0.063 0.000 0.681 360 A CB 1.169 20.179 19.000 0.016 0.000 1.282 360 A HN 0.412 nan 8.150 nan 0.000 0.421 361 S N 0.024 115.535 115.700 -0.315 0.000 2.547 361 S HA -0.139 4.239 4.470 -0.153 0.000 0.235 361 S C 0.933 175.379 174.600 -0.257 0.000 0.980 361 S CA 1.718 59.521 58.200 -0.663 0.000 0.941 361 S CB -0.552 61.670 63.200 -1.631 0.000 0.763 361 S HN 1.164 nan 8.310 nan 0.000 0.532 362 H N -1.490 117.424 119.070 -0.260 0.000 2.923 362 H HA 0.427 4.891 4.556 -0.153 0.000 0.268 362 H C 1.531 176.765 175.328 -0.157 0.000 1.148 362 H CA 0.097 55.999 56.048 -0.243 0.000 1.146 362 H CB -0.770 28.813 29.762 -0.298 0.000 1.607 362 H HN 0.325 nan 8.280 nan 0.000 0.566 363 G N 1.763 110.345 108.800 -0.363 0.000 2.475 363 G HA2 -0.195 3.673 3.960 -0.153 0.000 0.220 363 G HA3 -0.195 3.673 3.960 -0.153 0.000 0.220 363 G C 1.600 176.411 174.900 -0.147 0.000 1.125 363 G CA 0.945 45.888 45.100 -0.262 0.000 0.755 363 G HN 0.403 nan 8.290 nan 0.000 0.565 364 I N 0.308 120.833 120.570 -0.074 0.000 2.193 364 I HA -0.075 4.003 4.170 -0.153 0.000 0.240 364 I C 2.542 178.579 176.117 -0.134 0.000 1.084 364 I CA 0.912 62.185 61.300 -0.046 0.000 1.365 364 I CB -0.099 37.948 38.000 0.078 0.000 1.064 364 I HN 0.066 nan 8.210 nan 0.000 0.410 365 E N -0.184 119.972 120.200 -0.074 0.000 2.268 365 E HA -0.237 4.021 4.350 -0.153 0.000 0.195 365 E C 1.619 178.152 176.600 -0.112 0.000 0.995 365 E CA 0.849 57.263 56.400 0.024 0.000 0.836 365 E CB -0.361 29.466 29.700 0.212 0.000 0.763 365 E HN 0.588 nan 8.360 nan 0.000 0.491 366 W N 1.772 122.838 121.300 -0.390 0.000 2.407 366 W HA -0.033 4.537 4.660 -0.150 0.000 0.305 366 W C 2.364 178.493 176.519 -0.651 0.000 1.196 366 W CA 2.066 59.149 57.345 -0.437 0.000 1.311 366 W CB -0.467 28.694 29.460 -0.498 0.000 1.135 366 W HN 0.036 nan 8.180 nan 0.000 0.514 367 A N 0.865 123.147 122.820 -0.897 0.000 1.908 367 A HA -0.199 4.029 4.320 -0.153 0.000 0.218 367 A C 2.085 178.879 177.584 -1.317 0.000 1.181 367 A CA 1.890 52.954 52.037 -1.623 0.000 0.627 367 A CB -0.769 17.324 19.000 -1.512 0.000 0.818 367 A HN 0.386 nan 8.150 nan 0.000 0.445 368 R N -1.089 118.834 120.500 -0.961 0.000 2.092 368 R HA -0.078 4.170 4.340 -0.153 0.000 0.231 368 R C 2.384 177.979 176.300 -1.175 0.000 1.119 368 R CA 0.998 56.487 56.100 -1.018 0.000 0.970 368 R CB -0.548 29.205 30.300 -0.910 0.000 0.864 368 R HN 0.545 nan 8.270 nan 0.000 0.440 369 G N 0.960 109.128 108.800 -1.054 0.000 2.408 369 G HA2 -0.217 3.651 3.960 -0.153 0.000 0.217 369 G HA3 -0.217 3.651 3.960 -0.153 0.000 0.217 369 G C 1.431 175.946 174.900 -0.643 0.000 1.150 369 G CA 0.364 45.071 45.100 -0.655 0.000 0.776 369 G HN 0.054 nan 8.290 nan 0.000 0.542 370 M N 0.424 119.490 119.600 -0.889 0.000 2.117 370 M HA 0.092 4.480 4.480 -0.153 0.000 0.262 370 M C 2.637 178.671 176.300 -0.444 0.000 1.065 370 M CA 0.888 55.776 55.300 -0.687 0.000 1.114 370 M CB -1.033 31.066 32.600 -0.835 0.000 1.361 370 M HN 0.227 nan 8.290 nan 0.000 0.408 371 I N 0.200 120.377 120.570 -0.655 0.000 2.226 371 I HA -0.271 3.807 4.170 -0.153 0.000 0.245 371 I C 2.645 178.512 176.117 -0.417 0.000 1.100 371 I CA 1.192 62.092 61.300 -0.668 0.000 1.374 371 I CB -0.660 36.680 38.000 -1.100 0.000 1.057 371 I HN 0.216 nan 8.210 nan 0.000 0.413 372 A N 0.919 123.444 122.820 -0.491 0.000 1.865 372 A HA -0.211 4.017 4.320 -0.153 0.000 0.217 372 A C 2.169 179.782 177.584 0.049 0.000 1.191 372 A CA 1.640 53.515 52.037 -0.271 0.000 0.623 372 A CB -0.846 17.999 19.000 -0.259 0.000 0.826 372 A HN 0.275 nan 8.150 nan 0.000 0.444 373 L N -0.387 120.832 121.223 -0.006 0.000 1.989 373 L HA -0.141 4.107 4.340 -0.153 0.000 0.211 373 L C 3.045 180.055 176.870 0.233 0.000 1.071 373 L CA 2.109 57.014 54.840 0.109 0.000 0.749 373 L CB -1.218 40.787 42.059 -0.090 0.000 0.890 373 L HN 0.415 nan 8.230 nan 0.000 0.431 374 A N -1.815 121.118 122.820 0.190 0.000 1.940 374 A HA -0.223 4.005 4.320 -0.153 0.000 0.219 374 A C 2.357 180.036 177.584 0.158 0.000 1.176 374 A CA 2.324 54.499 52.037 0.230 0.000 0.631 374 A CB -0.979 18.151 19.000 0.216 0.000 0.814 374 A HN 0.463 nan 8.150 nan 0.000 0.446 375 T N -0.022 114.640 114.554 0.180 0.000 2.701 375 T HA -0.136 4.122 4.350 -0.153 0.000 0.263 375 T C 1.914 176.722 174.700 0.179 0.000 1.040 375 T CA 1.702 63.964 62.100 0.271 0.000 1.147 375 T CB -0.323 68.761 68.868 0.359 0.000 0.865 375 T HN 0.446 nan 8.240 nan 0.000 0.426 376 M N 0.911 120.646 119.600 0.225 0.000 2.260 376 M HA -0.116 4.272 4.480 -0.153 0.000 0.261 376 M C 1.736 178.043 176.300 0.011 0.000 1.066 376 M CA 1.277 56.690 55.300 0.188 0.000 1.082 376 M CB -0.195 32.603 32.600 0.330 0.000 1.388 376 M HN 0.119 nan 8.290 nan 0.000 0.419 377 Q N -0.288 119.446 119.800 -0.110 0.000 2.246 377 Q HA 0.192 4.440 4.340 -0.153 0.000 0.202 377 Q C 0.646 176.424 176.000 -0.369 0.000 0.883 377 Q CA 0.411 56.069 55.803 -0.241 0.000 0.952 377 Q CB 0.537 29.184 28.738 -0.153 0.000 1.078 377 Q HN 0.643 nan 8.270 nan 0.000 0.493 378 G N 2.969 111.340 108.800 -0.715 0.000 2.353 378 G HA2 -0.279 3.589 3.960 -0.153 0.000 0.294 378 G HA3 -0.279 3.589 3.960 -0.153 0.000 0.294 378 G C 0.300 174.701 174.900 -0.832 0.000 1.077 378 G CA 0.499 44.627 45.100 -1.620 0.000 1.098 378 G HN 0.437 nan 8.290 nan 0.000 0.511 379 M N -0.760 118.602 119.600 -0.398 0.000 2.245 379 M HA 0.450 4.838 4.480 -0.153 0.000 0.335 379 M C 1.452 177.806 176.300 0.090 0.000 1.155 379 M CA 1.445 56.726 55.300 -0.032 0.000 1.055 379 M CB 0.768 33.459 32.600 0.151 0.000 1.670 379 M HN 1.698 nan 8.290 nan 0.000 0.447 380 G N 2.274 111.113 108.800 0.065 0.000 2.339 380 G HA2 -0.219 3.650 3.960 -0.153 0.000 0.209 380 G HA3 -0.219 3.650 3.960 -0.153 0.000 0.209 380 G C -0.016 174.914 174.900 0.049 0.000 1.015 380 G CA 0.124 45.279 45.100 0.092 0.000 0.635 380 G HN 1.051 nan 8.290 nan 0.000 0.499 381 K N 1.230 121.628 120.400 -0.003 0.000 2.126 381 K HA 0.620 4.849 4.320 -0.153 0.000 0.257 381 K C -2.865 173.690 176.600 -0.076 0.000 1.007 381 K CA -1.735 54.530 56.287 -0.037 0.000 0.928 381 K CB 1.184 33.643 32.500 -0.069 0.000 1.013 381 K HN 0.053 nan 8.250 nan 0.000 0.473 382 P HA -0.024 nan 4.420 nan 0.000 0.265 382 P C 0.459 177.633 177.300 -0.210 0.000 1.193 382 P CA 1.208 64.201 63.100 -0.177 0.000 0.765 382 P CB 0.581 32.015 31.700 -0.444 0.000 0.823 383 G N 1.613 110.377 108.800 -0.060 0.000 2.205 383 G HA2 -0.234 3.634 3.960 -0.153 0.000 0.261 383 G HA3 -0.234 3.634 3.960 -0.153 0.000 0.261 383 G C 0.301 174.882 174.900 -0.530 0.000 0.980 383 G CA 0.327 45.345 45.100 -0.135 0.000 0.632 383 G HN 0.786 nan 8.290 nan 0.000 0.533 384 S N 0.021 115.420 115.700 -0.501 0.000 2.736 384 S HA 0.682 5.061 4.470 -0.153 0.000 0.285 384 S C -0.765 173.650 174.600 -0.307 0.000 1.163 384 S CA 0.003 57.934 58.200 -0.449 0.000 1.025 384 S CB 1.198 64.249 63.200 -0.248 0.000 1.030 384 S HN 0.731 nan 8.310 nan 0.000 0.486 385 N N 2.620 121.162 118.700 -0.263 0.000 3.356 385 N HA 0.271 4.919 4.740 -0.153 0.000 0.246 385 N C -1.890 173.752 175.510 0.220 0.000 1.480 385 N CA -0.521 52.563 53.050 0.056 0.000 0.877 385 N CB 1.276 39.867 38.487 0.175 0.000 1.431 385 N HN 0.652 nan 8.380 nan 0.000 0.500 386 M N 1.545 121.291 119.600 0.244 0.000 2.088 386 M HA 0.402 4.790 4.480 -0.153 0.000 0.346 386 M C -1.653 174.829 176.300 0.303 0.000 1.111 386 M CA -0.482 54.962 55.300 0.240 0.000 1.017 386 M CB 0.580 33.288 32.600 0.180 0.000 1.568 386 M HN 0.522 nan 8.290 nan 0.000 0.445 387 W N 3.276 124.610 121.300 0.057 0.000 3.405 387 W HA 0.367 4.940 4.660 -0.144 0.000 0.329 387 W C -1.075 175.373 176.519 -0.119 0.000 1.142 387 W CA -0.567 56.754 57.345 -0.041 0.000 1.235 387 W CB 1.549 30.984 29.460 -0.042 0.000 1.341 387 W HN 0.494 nan 8.180 nan 0.000 0.481 388 S N 2.456 117.908 115.700 -0.413 0.000 2.597 388 S HA 0.031 4.409 4.470 -0.153 0.000 0.224 388 S C 1.359 175.513 174.600 -0.743 0.000 0.955 388 S CA 0.810 58.724 58.200 -0.476 0.000 0.933 388 S CB -0.119 62.949 63.200 -0.219 0.000 0.788 388 S HN 1.020 nan 8.310 nan 0.000 0.488 389 T N -1.054 112.497 114.554 -1.671 0.000 7.366 389 T HA -0.289 3.970 4.350 -0.153 0.000 0.298 389 T C 1.061 175.416 174.700 -0.576 0.000 2.046 389 T CA 2.032 63.163 62.100 -1.615 0.000 3.126 389 T CB -2.686 65.572 68.868 -1.017 0.000 2.130 389 T HN 0.590 nan 8.240 nan 0.000 1.215 390 T N -3.000 111.327 114.554 -0.378 0.000 3.034 390 T HA 0.356 4.614 4.350 -0.153 0.000 0.248 390 T C 0.864 175.522 174.700 -0.069 0.000 1.040 390 T CA 0.260 62.257 62.100 -0.172 0.000 1.107 390 T CB 0.288 69.054 68.868 -0.170 0.000 0.932 390 T HN 0.776 nan 8.240 nan 0.000 0.474 391 Q N -0.086 119.705 119.800 -0.015 0.000 2.427 391 Q HA 0.580 4.829 4.340 -0.153 0.000 0.232 391 Q C 0.744 176.860 176.000 0.194 0.000 1.018 391 Q CA -0.485 55.325 55.803 0.012 0.000 0.965 391 Q CB 1.344 30.008 28.738 -0.124 0.000 1.232 391 Q HN 0.414 nan 8.270 nan 0.000 0.510 392 G N -0.761 108.083 108.800 0.074 0.000 2.179 392 G HA2 -0.221 3.647 3.960 -0.153 0.000 0.220 392 G HA3 -0.221 3.647 3.960 -0.153 0.000 0.220 392 G C 0.016 174.931 174.900 0.025 0.000 0.990 392 G CA -0.072 45.068 45.100 0.067 0.000 0.646 392 G HN 0.369 nan 8.290 nan 0.000 0.517 393 V N 1.984 121.898 119.914 -0.001 0.000 2.673 393 V HA 0.240 4.268 4.120 -0.153 0.000 0.303 393 V C -0.916 175.000 176.094 -0.296 0.000 1.046 393 V CA -0.011 62.153 62.300 -0.227 0.000 1.126 393 V CB 1.178 32.901 31.823 -0.167 0.000 0.934 393 V HN 0.132 nan 8.190 nan 0.000 0.487 394 P HA 0.100 nan 4.420 nan 0.000 0.271 394 P C -0.210 176.756 177.300 -0.557 0.000 1.601 394 P CA 0.327 63.072 63.100 -0.593 0.000 0.856 394 P CB -0.255 31.092 31.700 -0.589 0.000 1.820 395 L N -0.359 120.627 121.223 -0.395 0.000 2.439 395 L HA 0.234 4.482 4.340 -0.153 0.000 0.261 395 L C 1.108 177.831 176.870 -0.244 0.000 1.153 395 L CA -0.725 54.017 54.840 -0.163 0.000 0.808 395 L CB 0.292 42.432 42.059 0.135 0.000 1.126 395 L HN -0.075 nan 8.230 nan 0.000 0.460 396 D N 0.637 121.007 120.400 -0.050 0.000 2.385 396 D HA -0.052 4.496 4.640 -0.153 0.000 0.260 396 D C 0.855 177.323 176.300 0.279 0.000 1.326 396 D CA 0.466 54.490 54.000 0.040 0.000 1.023 396 D CB 0.015 40.873 40.800 0.096 0.000 1.083 396 D HN 0.322 nan 8.370 nan 0.000 0.517 397 Y N 1.302 121.777 120.300 0.293 0.000 2.483 397 Y HA -0.121 4.334 4.550 -0.158 0.000 0.291 397 Y C 1.969 178.070 175.900 0.335 0.000 1.143 397 Y CA 0.197 58.527 58.100 0.383 0.000 1.289 397 Y CB 0.263 38.896 38.460 0.287 0.000 0.983 397 Y HN 0.399 nan 8.280 nan 0.000 0.556 398 E N -0.025 120.415 120.200 0.401 0.000 2.285 398 E HA -0.101 4.157 4.350 -0.153 0.000 0.194 398 E C 0.033 176.846 176.600 0.356 0.000 0.997 398 E CA -0.070 56.519 56.400 0.315 0.000 0.845 398 E CB 0.055 29.893 29.700 0.230 0.000 0.782 398 E HN 0.183 nan 8.360 nan 0.000 0.491 399 F N 1.179 121.286 119.950 0.262 0.000 2.456 399 F HA 0.129 4.563 4.527 -0.154 0.000 0.358 399 F C -0.497 175.502 175.800 0.331 0.000 1.095 399 F CA -0.717 57.437 58.000 0.257 0.000 1.216 399 F CB 0.375 39.478 39.000 0.170 0.000 1.125 399 F HN -0.155 nan 8.300 nan 0.000 0.549 400 Y N 7.902 127.862 120.300 -0.567 0.000 2.331 400 Y HA 0.498 4.955 4.550 -0.154 0.000 0.338 400 Y C -1.929 173.738 175.900 -0.388 0.000 0.976 400 Y CA -1.592 56.329 58.100 -0.298 0.000 1.137 400 Y CB 0.740 39.114 38.460 -0.145 0.000 1.172 400 Y HN 0.543 nan 8.280 nan 0.000 0.478 401 F N 8.738 128.173 119.950 -0.858 0.000 2.607 401 F HA 0.554 4.989 4.527 -0.154 0.000 0.322 401 F C -2.725 172.697 175.800 -0.630 0.000 1.176 401 F CA -2.558 55.013 58.000 -0.715 0.000 0.977 401 F CB 1.736 40.616 39.000 -0.199 0.000 1.242 401 F HN 0.397 nan 8.300 nan 0.000 0.465 402 P HA 0.213 nan 4.420 nan 0.000 0.265 402 P C -0.122 177.025 177.300 -0.255 0.000 1.193 402 P CA 0.110 62.808 63.100 -0.669 0.000 0.765 402 P CB 0.711 31.707 31.700 -1.174 0.000 0.823 403 G N 1.468 110.173 108.800 -0.158 0.000 2.522 403 G HA2 0.253 4.121 3.960 -0.153 0.000 0.304 403 G HA3 0.253 4.121 3.960 -0.153 0.000 0.304 403 G C 0.265 174.968 174.900 -0.328 0.000 1.210 403 G CA -0.503 44.478 45.100 -0.197 0.000 0.960 403 G HN 0.556 nan 8.290 nan 0.000 0.497 404 Y N -1.392 118.674 120.300 -0.392 0.000 2.274 404 Y HA 0.110 4.569 4.550 -0.153 0.000 0.290 404 Y C 2.406 177.988 175.900 -0.530 0.000 1.145 404 Y CA 0.863 58.615 58.100 -0.580 0.000 1.203 404 Y CB -0.822 36.911 38.460 -1.211 0.000 0.984 404 Y HN 0.336 nan 8.280 nan 0.000 0.533 405 A N 0.732 123.154 122.820 -0.663 0.000 2.248 405 A HA -0.066 4.162 4.320 -0.153 0.000 0.210 405 A C 1.563 178.993 177.584 -0.256 0.000 1.174 405 A CA 0.812 52.449 52.037 -0.666 0.000 0.750 405 A CB -0.836 17.659 19.000 -0.842 0.000 0.780 405 A HN 0.643 nan 8.150 nan 0.000 0.478 406 E N -1.078 119.047 120.200 -0.124 0.000 2.368 406 E HA 0.286 4.544 4.350 -0.153 0.000 0.188 406 E C 1.263 177.994 176.600 0.218 0.000 1.061 406 E CA 0.187 56.638 56.400 0.085 0.000 0.933 406 E CB -0.230 29.520 29.700 0.082 0.000 1.091 406 E HN 0.673 nan 8.360 nan 0.000 0.458 407 G N 0.613 109.555 108.800 0.237 0.000 2.245 407 G HA2 -0.416 3.452 3.960 -0.153 0.000 0.264 407 G HA3 -0.416 3.452 3.960 -0.153 0.000 0.264 407 G C 0.964 176.085 174.900 0.368 0.000 0.985 407 G CA 0.160 45.471 45.100 0.353 0.000 0.625 407 G HN 0.707 nan 8.290 nan 0.000 0.536 408 G N 0.841 109.864 108.800 0.371 0.000 2.702 408 G HA2 -0.328 3.540 3.960 -0.153 0.000 0.342 408 G HA3 -0.328 3.540 3.960 -0.153 0.000 0.342 408 G C 1.378 176.568 174.900 0.483 0.000 1.258 408 G CA 2.529 47.915 45.100 0.475 0.000 0.990 408 G HN 1.960 nan 8.290 nan 0.000 0.548 409 I N 0.051 120.723 120.570 0.170 0.000 3.684 409 I HA 0.351 4.429 4.170 -0.153 0.000 0.304 409 I C 2.237 178.417 176.117 0.104 0.000 1.278 409 I CA 1.450 62.725 61.300 -0.042 0.000 1.272 409 I CB 0.170 37.687 38.000 -0.805 0.000 1.029 409 I HN 0.469 nan 8.210 nan 0.000 0.458 410 S N 1.210 117.034 115.700 0.206 0.000 2.404 410 S HA 0.193 4.571 4.470 -0.153 0.000 0.223 410 S C 1.904 176.557 174.600 0.089 0.000 1.040 410 S CA 0.698 58.992 58.200 0.155 0.000 0.957 410 S CB -0.562 62.771 63.200 0.221 0.000 0.826 410 S HN 0.742 nan 8.310 nan 0.000 0.491 411 G N 1.755 110.675 108.800 0.200 0.000 2.168 411 G HA2 -0.255 3.614 3.960 -0.153 0.000 0.257 411 G HA3 -0.255 3.614 3.960 -0.153 0.000 0.257 411 G C -0.161 174.684 174.900 -0.091 0.000 0.997 411 G CA 0.374 45.485 45.100 0.018 0.000 0.708 411 G HN 0.657 nan 8.290 nan 0.000 0.520 412 D N 0.148 120.540 120.400 -0.013 0.000 2.398 412 D HA 0.226 4.774 4.640 -0.153 0.000 0.250 412 D C 1.624 177.892 176.300 -0.053 0.000 1.287 412 D CA 0.023 53.966 54.000 -0.095 0.000 0.992 412 D CB -0.355 40.333 40.800 -0.187 0.000 1.071 412 D HN 0.227 nan 8.370 nan 0.000 0.514 413 C N 2.567 121.820 119.300 -0.079 0.000 2.430 413 C HA -0.075 4.293 4.460 -0.153 0.000 0.288 413 C C 2.141 177.133 174.990 0.004 0.000 1.448 413 C CA 0.330 59.330 59.018 -0.030 0.000 1.784 413 C CB -0.820 26.879 27.740 -0.068 0.000 1.776 413 C HN 0.706 nan 8.230 nan 0.000 0.547 414 E N 0.195 120.365 120.200 -0.051 0.000 2.389 414 E HA 0.037 4.295 4.350 -0.153 0.000 0.199 414 E C 1.464 178.037 176.600 -0.044 0.000 0.978 414 E CA 0.433 56.808 56.400 -0.042 0.000 0.912 414 E CB 0.090 29.737 29.700 -0.089 0.000 0.907 414 E HN 0.529 nan 8.360 nan 0.000 0.494 415 N N 0.198 118.835 118.700 -0.106 0.000 2.171 415 N HA 0.071 4.720 4.740 -0.153 0.000 0.212 415 N C -0.501 175.156 175.510 0.245 0.000 1.184 415 N CA 0.459 53.463 53.050 -0.076 0.000 0.888 415 N CB 1.462 39.593 38.487 -0.594 0.000 1.038 415 N HN 0.114 nan 8.380 nan 0.000 0.517 416 S N -1.209 114.639 115.700 0.247 0.000 2.732 416 S HA 0.689 5.068 4.470 -0.153 0.000 0.293 416 S C 0.104 174.857 174.600 0.255 0.000 1.159 416 S CA -0.657 57.763 58.200 0.368 0.000 0.847 416 S CB 1.894 65.340 63.200 0.409 0.000 1.169 416 S HN -0.042 nan 8.310 nan 0.000 0.501 417 A N -0.182 122.775 122.820 0.228 0.000 2.379 417 A HA 0.685 4.914 4.320 -0.153 0.000 0.236 417 A C 1.803 179.584 177.584 0.329 0.000 1.272 417 A CA 0.415 52.628 52.037 0.294 0.000 0.886 417 A CB -1.243 17.945 19.000 0.315 0.000 0.962 417 A HN 1.350 nan 8.150 nan 0.000 0.504 418 A N -0.140 122.838 122.820 0.263 0.000 2.024 418 A HA 0.024 4.252 4.320 -0.153 0.000 0.220 418 A C 2.156 179.816 177.584 0.128 0.000 1.164 418 A CA 1.719 53.903 52.037 0.245 0.000 0.643 418 A CB -0.885 18.241 19.000 0.211 0.000 0.806 418 A HN 0.769 nan 8.150 nan 0.000 0.451 419 G N -2.082 106.801 108.800 0.138 0.000 2.559 419 G HA2 -0.103 3.765 3.960 -0.153 0.000 0.216 419 G HA3 -0.103 3.765 3.960 -0.153 0.000 0.216 419 G C 1.241 176.341 174.900 0.334 0.000 1.126 419 G CA 0.891 46.083 45.100 0.153 0.000 0.778 419 G HN 0.514 nan 8.290 nan 0.000 0.543 420 F N -0.103 119.901 119.950 0.090 0.000 2.234 420 F HA 0.282 4.718 4.527 -0.152 0.000 0.296 420 F C 2.128 177.864 175.800 -0.106 0.000 1.089 420 F CA 1.687 59.597 58.000 -0.149 0.000 1.343 420 F CB 0.368 38.974 39.000 -0.657 0.000 1.040 420 F HN 0.113 nan 8.300 nan 0.000 0.498 421 K N -3.030 117.429 120.400 0.100 0.000 3.035 421 K HA -0.055 4.173 4.320 -0.153 0.000 0.186 421 K C 1.689 178.406 176.600 0.195 0.000 1.903 421 K CA 0.211 56.518 56.287 0.034 0.000 1.445 421 K CB -0.963 31.366 32.500 -0.285 0.000 2.187 421 K HN 0.038 nan 8.250 nan 0.000 0.619 422 F N 2.849 122.870 119.950 0.119 0.000 2.095 422 F HA -0.089 4.346 4.527 -0.153 0.000 0.298 422 F C 1.974 177.747 175.800 -0.046 0.000 1.104 422 F CA 2.119 60.162 58.000 0.073 0.000 1.232 422 F CB -0.460 38.591 39.000 0.084 0.000 0.987 422 F HN 0.201 nan 8.300 nan 0.000 0.475 423 A N -0.224 122.484 122.820 -0.187 0.000 1.917 423 A HA -0.270 3.958 4.320 -0.153 0.000 0.219 423 A C 2.095 179.423 177.584 -0.427 0.000 1.182 423 A CA 2.027 53.866 52.037 -0.329 0.000 0.633 423 A CB -1.826 16.851 19.000 -0.539 0.000 0.819 423 A HN 0.648 nan 8.150 nan 0.000 0.448 424 W N -0.655 120.582 121.300 -0.106 0.000 2.392 424 W HA -0.019 4.549 4.660 -0.154 0.000 0.279 424 W C 2.505 178.900 176.519 -0.208 0.000 1.225 424 W CA 0.985 58.247 57.345 -0.139 0.000 1.233 424 W CB -0.138 29.219 29.460 -0.172 0.000 1.122 424 W HN 0.227 nan 8.180 nan 0.000 0.561 425 R N -0.788 119.620 120.500 -0.154 0.000 2.112 425 R HA 0.020 4.268 4.340 -0.153 0.000 0.216 425 R C 2.069 178.092 176.300 -0.461 0.000 1.080 425 R CA 1.113 57.062 56.100 -0.252 0.000 0.996 425 R CB -0.530 29.650 30.300 -0.199 0.000 0.902 425 R HN 0.130 nan 8.270 nan 0.000 0.449 426 M N 0.037 119.131 119.600 -0.845 0.000 2.200 426 M HA 0.023 4.411 4.480 -0.153 0.000 0.265 426 M C -0.407 175.305 176.300 -0.980 0.000 1.066 426 M CA 1.615 56.252 55.300 -1.106 0.000 1.127 426 M CB 0.368 31.913 32.600 -1.757 0.000 1.379 426 M HN -0.171 nan 8.290 nan 0.000 0.420 427 F N 0.174 119.925 119.950 -0.330 0.000 2.480 427 F HA 0.309 4.744 4.527 -0.154 0.000 0.329 427 F C 0.595 176.251 175.800 -0.240 0.000 1.091 427 F CA -1.098 56.740 58.000 -0.270 0.000 0.972 427 F CB 0.947 39.787 39.000 -0.266 0.000 1.150 427 F HN 0.129 nan 8.300 nan 0.000 0.467 428 D N -0.474 119.867 120.400 -0.099 0.000 2.433 428 D HA 0.176 4.724 4.640 -0.153 0.000 0.211 428 D C 1.574 177.783 176.300 -0.152 0.000 1.114 428 D CA 0.264 54.192 54.000 -0.120 0.000 0.837 428 D CB 0.286 41.004 40.800 -0.137 0.000 0.984 428 D HN 0.789 nan 8.370 nan 0.000 0.505 429 G N 0.788 109.431 108.800 -0.262 0.000 2.180 429 G HA2 -0.408 3.460 3.960 -0.153 0.000 0.263 429 G HA3 -0.408 3.460 3.960 -0.153 0.000 0.263 429 G C 0.971 175.751 174.900 -0.200 0.000 0.989 429 G CA 1.116 46.080 45.100 -0.228 0.000 0.692 429 G HN 0.494 nan 8.290 nan 0.000 0.526 430 K N -1.967 118.231 120.400 -0.338 0.000 2.412 430 K HA 0.172 4.400 4.320 -0.153 0.000 0.201 430 K C 2.327 178.871 176.600 -0.094 0.000 1.275 430 K CA 1.086 57.307 56.287 -0.111 0.000 0.910 430 K CB 0.371 32.831 32.500 -0.067 0.000 1.346 430 K HN 0.420 nan 8.250 nan 0.000 0.490 431 T N -2.528 111.870 114.554 -0.261 0.000 2.958 431 T HA 0.094 4.352 4.350 -0.153 0.000 0.256 431 T C 0.427 175.053 174.700 -0.124 0.000 0.983 431 T CA -0.090 61.954 62.100 -0.094 0.000 0.924 431 T CB 0.791 69.618 68.868 -0.069 0.000 1.136 431 T HN -0.029 nan 8.240 nan 0.000 0.506 432 T N 1.158 115.464 114.554 -0.413 0.000 2.921 432 T HA 0.680 4.938 4.350 -0.153 0.000 0.297 432 T C -2.006 172.535 174.700 -0.265 0.000 1.013 432 T CA -0.672 61.364 62.100 -0.107 0.000 0.990 432 T CB 0.774 69.644 68.868 0.003 0.000 1.023 432 T HN 0.158 nan 8.240 nan 0.000 0.447 433 F N 3.911 124.033 119.950 0.287 0.000 2.593 433 F HA 0.672 5.107 4.527 -0.153 0.000 0.320 433 F C -2.210 173.414 175.800 -0.294 0.000 1.060 433 F CA -2.403 55.608 58.000 0.019 0.000 0.940 433 F CB 1.194 40.173 39.000 -0.035 0.000 1.268 433 F HN 0.349 nan 8.300 nan 0.000 0.475 434 P HA 0.231 nan 4.420 nan 0.000 0.279 434 P C -0.977 176.169 177.300 -0.257 0.000 1.282 434 P CA -0.593 62.023 63.100 -0.806 0.000 0.788 434 P CB 0.858 32.022 31.700 -0.893 0.000 1.139 435 S N 0.283 115.869 115.700 -0.190 0.000 2.539 435 S HA 0.501 4.879 4.470 -0.153 0.000 0.235 435 S C -2.709 171.819 174.600 -0.119 0.000 1.326 435 S CA -1.654 56.490 58.200 -0.094 0.000 1.183 435 S CB -0.409 62.780 63.200 -0.019 0.000 1.073 435 S HN 0.145 nan 8.310 nan 0.000 0.480 436 P HA 0.337 nan 4.420 nan 0.000 0.276 436 P C -1.039 176.191 177.300 -0.117 0.000 1.252 436 P CA -0.512 62.508 63.100 -0.132 0.000 0.802 436 P CB 0.904 32.534 31.700 -0.116 0.000 1.035 437 S N 1.035 116.653 115.700 -0.137 0.000 2.552 437 S HA 0.265 4.643 4.470 -0.153 0.000 0.314 437 S C 0.651 175.183 174.600 -0.113 0.000 1.099 437 S CA -0.668 57.456 58.200 -0.127 0.000 1.070 437 S CB -0.221 62.864 63.200 -0.192 0.000 0.998 437 S HN 0.461 nan 8.310 nan 0.000 0.474 438 N N 5.619 124.276 118.700 -0.072 0.000 2.322 438 N HA 0.109 4.757 4.740 -0.153 0.000 0.194 438 N C 0.713 176.199 175.510 -0.040 0.000 1.126 438 N CA 0.202 53.227 53.050 -0.041 0.000 0.845 438 N CB -0.098 38.386 38.487 -0.004 0.000 0.976 438 N HN 0.621 nan 8.380 nan 0.000 0.475 439 L N -1.130 120.025 121.223 -0.114 0.000 2.624 439 L HA 0.229 4.477 4.340 -0.153 0.000 0.222 439 L C 0.545 177.257 176.870 -0.263 0.000 1.046 439 L CA -0.047 54.680 54.840 -0.188 0.000 0.872 439 L CB -0.063 41.868 42.059 -0.213 0.000 1.190 439 L HN -0.017 nan 8.230 nan 0.000 0.487 440 N N 1.332 119.839 118.700 -0.321 0.000 3.303 440 N HA 0.046 4.695 4.740 -0.153 0.000 0.304 440 N C -0.536 174.839 175.510 -0.225 0.000 1.302 440 N CA 0.333 53.186 53.050 -0.328 0.000 1.213 440 N CB -0.004 38.192 38.487 -0.485 0.000 1.481 440 N HN 0.066 nan 8.380 nan 0.000 0.546 441 T N -1.659 112.806 114.554 -0.148 0.000 2.864 441 T HA 0.276 4.534 4.350 -0.153 0.000 0.299 441 T C 1.004 175.688 174.700 -0.027 0.000 1.166 441 T CA -0.476 61.566 62.100 -0.097 0.000 1.007 441 T CB 0.985 69.809 68.868 -0.072 0.000 1.219 441 T HN 0.064 nan 8.240 nan 0.000 0.506 442 S N 1.333 117.035 115.700 0.003 0.000 2.387 442 S HA -0.060 4.318 4.470 -0.153 0.000 0.230 442 S C 1.913 176.639 174.600 0.210 0.000 1.035 442 S CA 1.546 59.840 58.200 0.158 0.000 1.014 442 S CB -0.443 62.785 63.200 0.047 0.000 0.836 442 S HN 0.836 nan 8.310 nan 0.000 0.466 443 A N 0.561 123.443 122.820 0.103 0.000 2.307 443 A HA 0.537 4.765 4.320 -0.153 0.000 0.218 443 A C 1.186 178.877 177.584 0.179 0.000 1.228 443 A CA 0.482 52.597 52.037 0.129 0.000 0.857 443 A CB -0.311 18.737 19.000 0.080 0.000 0.897 443 A HN 0.469 nan 8.150 nan 0.000 0.495 444 G N -0.816 108.048 108.800 0.105 0.000 3.134 444 G HA2 0.477 4.345 3.960 -0.153 0.000 0.158 444 G HA3 0.477 4.345 3.960 -0.153 0.000 0.158 444 G C -0.314 174.460 174.900 -0.210 0.000 1.334 444 G CA -0.184 44.876 45.100 -0.067 0.000 1.001 444 G HN 0.388 nan 8.290 nan 0.000 0.600 445 Q N -0.416 119.151 119.800 -0.390 0.000 2.305 445 Q HA 0.469 4.717 4.340 -0.153 0.000 0.271 445 Q C -1.488 174.532 176.000 0.032 0.000 1.046 445 Q CA -0.919 54.780 55.803 -0.173 0.000 0.798 445 Q CB 1.720 30.222 28.738 -0.395 0.000 1.286 445 Q HN 0.905 nan 8.270 nan 0.000 0.435 446 H N 3.078 122.197 119.070 0.082 0.000 3.017 446 H HA 0.663 5.127 4.556 -0.153 0.000 0.346 446 H C -1.416 174.006 175.328 0.157 0.000 1.286 446 H CA -0.880 55.205 56.048 0.061 0.000 1.120 446 H CB 1.283 31.065 29.762 0.033 0.000 1.860 446 H HN 0.754 nan 8.280 nan 0.000 0.542 447 I N -1.774 118.647 120.570 -0.248 0.000 2.865 447 I HA 0.557 4.635 4.170 -0.153 0.000 0.302 447 I C -3.245 172.528 176.117 -0.573 0.000 1.140 447 I CA -2.836 58.108 61.300 -0.593 0.000 1.021 447 I CB 3.029 40.667 38.000 -0.603 0.000 1.233 447 I HN 0.163 nan 8.210 nan 0.000 0.427 448 P HA 0.188 nan 4.420 nan 0.000 0.271 448 P C 0.179 177.259 177.300 -0.366 0.000 1.226 448 P CA -0.240 62.537 63.100 -0.538 0.000 0.765 448 P CB 0.887 32.196 31.700 -0.651 0.000 0.835 449 R N 3.796 124.177 120.500 -0.199 0.000 2.127 449 R HA -0.120 4.128 4.340 -0.153 0.000 0.238 449 R C 1.319 177.530 176.300 -0.148 0.000 1.134 449 R CA 1.511 57.521 56.100 -0.150 0.000 0.975 449 R CB -0.574 29.698 30.300 -0.046 0.000 0.865 449 R HN 0.439 nan 8.270 nan 0.000 0.447 450 L N 0.290 121.444 121.223 -0.115 0.000 2.552 450 L HA -0.012 4.236 4.340 -0.153 0.000 0.227 450 L C 1.175 177.870 176.870 -0.292 0.000 1.146 450 L CA 0.744 55.533 54.840 -0.085 0.000 0.858 450 L CB 0.115 42.188 42.059 0.025 0.000 0.969 450 L HN 0.009 nan 8.230 nan 0.000 0.451 451 K N -0.472 119.655 120.400 -0.456 0.000 2.592 451 K HA 0.314 4.542 4.320 -0.153 0.000 0.203 451 K C 1.412 177.557 176.600 -0.758 0.000 1.070 451 K CA -0.020 55.819 56.287 -0.748 0.000 1.062 451 K CB 0.764 32.606 32.500 -1.097 0.000 0.814 451 K HN 0.190 nan 8.250 nan 0.000 0.502 452 I N 1.784 121.976 120.570 -0.631 0.000 2.163 452 I HA -0.229 3.849 4.170 -0.153 0.000 0.243 452 I C -0.846 174.863 176.117 -0.680 0.000 1.085 452 I CA 1.586 62.512 61.300 -0.624 0.000 1.347 452 I CB -1.101 36.629 38.000 -0.450 0.000 1.044 452 I HN 0.036 nan 8.210 nan 0.000 0.408 453 P HA -0.168 nan 4.420 nan 0.000 0.215 453 P C 1.247 178.219 177.300 -0.548 0.000 1.153 453 P CA 1.405 64.098 63.100 -0.679 0.000 0.853 453 P CB 0.027 31.251 31.700 -0.793 0.000 0.788 454 E N -1.204 118.644 120.200 -0.587 0.000 2.106 454 E HA -0.132 4.126 4.350 -0.153 0.000 0.192 454 E C 2.099 178.464 176.600 -0.391 0.000 0.984 454 E CA 0.998 57.106 56.400 -0.487 0.000 0.806 454 E CB -1.461 27.830 29.700 -0.681 0.000 0.750 454 E HN 0.241 nan 8.360 nan 0.000 0.458 455 C N 0.087 119.088 119.300 -0.499 0.000 2.446 455 C HA 0.014 4.382 4.460 -0.153 0.000 0.277 455 C C 2.536 177.336 174.990 -0.316 0.000 1.275 455 C CA 0.231 58.995 59.018 -0.423 0.000 1.727 455 C CB -0.746 26.477 27.740 -0.861 0.000 2.010 455 C HN 0.376 nan 8.230 nan 0.000 0.486 456 I N 0.319 120.627 120.570 -0.437 0.000 2.233 456 I HA -0.186 3.892 4.170 -0.153 0.000 0.243 456 I C 2.462 178.239 176.117 -0.566 0.000 1.093 456 I CA 1.600 62.654 61.300 -0.411 0.000 1.380 456 I CB -0.304 37.425 38.000 -0.452 0.000 1.067 456 I HN 0.331 nan 8.210 nan 0.000 0.413 457 M N -0.240 119.009 119.600 -0.585 0.000 2.334 457 M HA 0.034 4.422 4.480 -0.153 0.000 0.266 457 M C 2.162 178.263 176.300 -0.331 0.000 1.082 457 M CA 1.507 56.382 55.300 -0.707 0.000 1.141 457 M CB -0.450 31.936 32.600 -0.357 0.000 1.380 457 M HN 0.265 nan 8.290 nan 0.000 0.440 458 G N -0.731 107.953 108.800 -0.194 0.000 2.539 458 G HA2 0.243 4.111 3.960 -0.153 0.000 0.215 458 G HA3 0.243 4.111 3.960 -0.153 0.000 0.215 458 G C 1.187 176.100 174.900 0.020 0.000 1.141 458 G CA 0.567 45.637 45.100 -0.049 0.000 0.806 458 G HN 0.590 nan 8.290 nan 0.000 0.533 459 G N -0.602 108.223 108.800 0.041 0.000 2.153 459 G HA2 -0.259 3.609 3.960 -0.153 0.000 0.252 459 G HA3 -0.259 3.609 3.960 -0.153 0.000 0.252 459 G C 0.099 175.121 174.900 0.204 0.000 0.994 459 G CA 0.930 46.121 45.100 0.152 0.000 0.698 459 G HN 0.863 nan 8.290 nan 0.000 0.521 460 K N -1.487 119.090 120.400 0.295 0.000 2.589 460 K HA 0.647 4.875 4.320 -0.153 0.000 0.265 460 K C -2.084 174.806 176.600 0.484 0.000 0.935 460 K CA -0.955 55.527 56.287 0.325 0.000 0.850 460 K CB 1.243 33.837 32.500 0.157 0.000 1.372 460 K HN 0.402 nan 8.250 nan 0.000 0.420 461 F N 1.522 121.676 119.950 0.340 0.000 2.719 461 F HA 0.385 4.820 4.527 -0.154 0.000 0.309 461 F C -1.787 174.316 175.800 0.505 0.000 1.138 461 F CA -0.428 57.783 58.000 0.352 0.000 0.943 461 F CB 2.090 41.250 39.000 0.266 0.000 1.304 461 F HN 0.429 nan 8.300 nan 0.000 0.445 462 Q N 3.597 123.245 119.800 -0.253 0.000 2.305 462 Q HA 0.489 4.737 4.340 -0.153 0.000 0.271 462 Q C -1.863 174.134 176.000 -0.005 0.000 1.046 462 Q CA -0.404 55.350 55.803 -0.082 0.000 0.798 462 Q CB 2.739 31.402 28.738 -0.126 0.000 1.286 462 Q HN 0.787 nan 8.270 nan 0.000 0.435 463 W N 1.143 122.457 121.300 0.024 0.000 2.940 463 W HA 0.737 5.305 4.660 -0.154 0.000 0.394 463 W C -1.468 175.241 176.519 0.317 0.000 1.155 463 W CA -0.814 56.629 57.345 0.163 0.000 1.165 463 W CB 0.474 30.112 29.460 0.298 0.000 1.492 463 W HN 0.318 nan 8.180 nan 0.000 0.593 464 S N 1.221 117.252 115.700 0.552 0.000 2.454 464 S HA 0.733 5.112 4.470 -0.153 0.000 0.306 464 S C 0.021 175.094 174.600 0.789 0.000 1.100 464 S CA 0.132 58.654 58.200 0.536 0.000 1.087 464 S CB 0.816 64.305 63.200 0.481 0.000 1.019 464 S HN 1.602 nan 8.310 nan 0.000 0.480 465 G N 2.157 111.438 108.800 0.802 0.000 2.731 465 G HA2 -0.146 3.722 3.960 -0.153 0.000 0.686 465 G HA3 -0.146 3.722 3.960 -0.153 0.000 0.686 465 G C -0.846 174.358 174.900 0.508 0.000 1.395 465 G CA -0.741 44.794 45.100 0.725 0.000 0.870 465 G HN 0.741 nan 8.290 nan 0.000 0.591 466 K N 1.468 121.960 120.400 0.154 0.000 2.449 466 K HA 0.578 4.806 4.320 -0.153 0.000 0.257 466 K C 1.332 177.908 176.600 -0.040 0.000 0.989 466 K CA 0.556 56.717 56.287 -0.209 0.000 0.916 466 K CB 0.476 32.505 32.500 -0.786 0.000 1.136 466 K HN 2.428 nan 8.250 nan 0.000 0.439 467 G N 3.316 112.155 108.800 0.065 0.000 2.634 467 G HA2 -0.336 3.532 3.960 -0.153 0.000 0.309 467 G HA3 -0.336 3.532 3.960 -0.153 0.000 0.309 467 G C -0.522 174.489 174.900 0.185 0.000 1.265 467 G CA 0.127 45.246 45.100 0.031 0.000 0.998 467 G HN 0.529 nan 8.290 nan 0.000 0.551 468 F N 2.436 122.419 119.950 0.055 0.000 2.434 468 F HA 0.582 5.019 4.527 -0.151 0.000 0.358 468 F C 1.194 177.039 175.800 0.074 0.000 1.136 468 F CA -0.901 57.096 58.000 -0.006 0.000 1.157 468 F CB 0.554 39.528 39.000 -0.043 0.000 1.167 468 F HN 0.728 nan 8.300 nan 0.000 0.539 469 A N 2.728 125.755 122.820 0.344 0.000 3.004 469 A HA 0.496 4.724 4.320 -0.153 0.000 0.286 469 A C 1.428 179.045 177.584 0.056 0.000 1.632 469 A CA 0.199 52.356 52.037 0.200 0.000 1.339 469 A CB -0.870 18.206 19.000 0.127 0.000 1.136 469 A HN 0.877 nan 8.150 nan 0.000 0.577 470 G N 0.323 109.190 108.800 0.111 0.000 3.088 470 G HA2 0.262 4.130 3.960 -0.153 0.000 0.217 470 G HA3 0.262 4.130 3.960 -0.153 0.000 0.217 470 G C 1.116 176.045 174.900 0.048 0.000 1.159 470 G CA 0.770 45.888 45.100 0.031 0.000 0.760 470 G HN 0.720 nan 8.290 nan 0.000 0.550 471 G N -0.080 108.774 108.800 0.090 0.000 2.421 471 G HA2 0.089 3.957 3.960 -0.153 0.000 0.216 471 G HA3 0.089 3.957 3.960 -0.153 0.000 0.216 471 G C 0.352 175.034 174.900 -0.362 0.000 1.171 471 G CA 1.203 46.301 45.100 -0.002 0.000 0.775 471 G HN 0.469 nan 8.290 nan 0.000 0.543 472 D N -3.096 116.835 120.400 -0.781 0.000 2.622 472 D HA 0.270 4.818 4.640 -0.153 0.000 0.255 472 D C 1.346 177.424 176.300 -0.371 0.000 1.246 472 D CA -0.775 52.907 54.000 -0.530 0.000 0.795 472 D CB 0.468 40.907 40.800 -0.601 0.000 1.369 472 D HN -0.087 nan 8.370 nan 0.000 0.425 473 I N 0.234 120.674 120.570 -0.216 0.000 2.194 473 I HA -0.238 3.840 4.170 -0.153 0.000 0.246 473 I C 1.525 177.563 176.117 -0.133 0.000 1.093 473 I CA 1.198 62.376 61.300 -0.204 0.000 1.355 473 I CB -0.233 37.698 38.000 -0.114 0.000 1.046 473 I HN 0.200 nan 8.210 nan 0.000 0.413 474 S N -1.307 114.373 115.700 -0.033 0.000 2.593 474 S HA 0.024 4.402 4.470 -0.153 0.000 0.217 474 S C 1.468 176.163 174.600 0.158 0.000 0.966 474 S CA -0.090 58.144 58.200 0.056 0.000 0.914 474 S CB -0.464 62.780 63.200 0.074 0.000 0.776 474 S HN 0.491 nan 8.310 nan 0.000 0.523 475 H N 2.103 121.177 119.070 0.005 0.000 2.387 475 H HA -0.128 4.337 4.556 -0.152 0.000 0.299 475 H C 2.426 177.826 175.328 0.120 0.000 1.090 475 H CA 1.377 57.459 56.048 0.056 0.000 1.332 475 H CB 0.074 29.858 29.762 0.037 0.000 1.386 475 H HN 0.597 nan 8.280 nan 0.000 0.516 476 Q N 1.050 120.955 119.800 0.175 0.000 2.364 476 Q HA -0.084 4.164 4.340 -0.153 0.000 0.207 476 Q C 1.607 177.778 176.000 0.286 0.000 0.970 476 Q CA 0.931 56.854 55.803 0.201 0.000 0.888 476 Q CB -0.145 28.565 28.738 -0.047 0.000 0.951 476 Q HN 0.498 nan 8.270 nan 0.000 0.469 477 L N 0.327 121.614 121.223 0.106 0.000 2.558 477 L HA 0.118 4.366 4.340 -0.153 0.000 0.225 477 L C 1.322 178.199 176.870 0.013 0.000 1.128 477 L CA -0.244 54.527 54.840 -0.114 0.000 0.868 477 L CB -0.450 41.341 42.059 -0.448 0.000 1.006 477 L HN 0.345 nan 8.230 nan 0.000 0.454 478 H N 2.078 121.178 119.070 0.051 0.000 2.815 478 H HA 0.087 4.551 4.556 -0.153 0.000 0.350 478 H C -0.277 174.985 175.328 -0.111 0.000 1.080 478 H CA 0.067 56.077 56.048 -0.064 0.000 1.433 478 H CB 0.873 30.576 29.762 -0.098 0.000 1.432 478 H HN 0.079 nan 8.280 nan 0.000 0.592 479 Q N 4.665 124.060 119.800 -0.675 0.000 2.256 479 Q HA 0.197 4.445 4.340 -0.153 0.000 0.254 479 Q C -0.917 174.681 176.000 -0.670 0.000 0.916 479 Q CA -0.233 55.305 55.803 -0.441 0.000 0.932 479 Q CB 1.063 29.636 28.738 -0.275 0.000 1.207 479 Q HN 0.505 nan 8.270 nan 0.000 0.426 480 Y N -0.005 120.016 120.300 -0.464 0.000 2.602 480 Y HA 0.450 4.908 4.550 -0.153 0.000 0.342 480 Y C 0.387 175.679 175.900 -1.013 0.000 1.029 480 Y CA -0.953 56.725 58.100 -0.702 0.000 1.080 480 Y CB 1.899 39.828 38.460 -0.885 0.000 1.284 480 Y HN 0.549 nan 8.280 nan 0.000 0.485 481 E N 0.177 120.015 120.200 -0.604 0.000 2.413 481 E HA 0.464 4.723 4.350 -0.153 0.000 0.277 481 E C -2.310 174.359 176.600 0.115 0.000 0.958 481 E CA -1.078 55.139 56.400 -0.305 0.000 0.779 481 E CB 2.819 32.459 29.700 -0.100 0.000 1.278 481 E HN 0.570 nan 8.360 nan 0.000 0.456 482 Y N 1.822 122.299 120.300 0.296 0.000 2.373 482 Y HA 0.449 4.908 4.550 -0.153 0.000 0.336 482 Y C -2.799 173.220 175.900 0.200 0.000 0.979 482 Y CA -2.245 56.047 58.100 0.321 0.000 1.080 482 Y CB 2.214 40.930 38.460 0.427 0.000 1.190 482 Y HN 0.402 nan 8.280 nan 0.000 0.446 483 P HA 0.258 nan 4.420 nan 0.000 0.275 483 P C -0.817 176.470 177.300 -0.022 0.000 1.228 483 P CA -0.164 62.634 63.100 -0.504 0.000 0.786 483 P CB 1.299 32.709 31.700 -0.483 0.000 0.927 484 A N 4.559 127.472 122.820 0.155 0.000 2.462 484 A HA 0.321 4.549 4.320 -0.153 0.000 0.243 484 A C -2.025 175.710 177.584 0.252 0.000 1.076 484 A CA -1.306 50.874 52.037 0.238 0.000 0.773 484 A CB -1.477 17.709 19.000 0.310 0.000 1.010 484 A HN 0.405 nan 8.150 nan 0.000 0.493 485 P HA 0.121 nan 4.420 nan 0.000 0.255 485 P C 1.070 178.369 177.300 -0.003 0.000 1.161 485 P CA 2.272 65.414 63.100 0.071 0.000 0.768 485 P CB 0.192 31.923 31.700 0.052 0.000 0.746 486 G N 1.681 110.443 108.800 -0.063 0.000 2.225 486 G HA2 -0.278 3.591 3.960 -0.153 0.000 0.254 486 G HA3 -0.278 3.591 3.960 -0.153 0.000 0.254 486 G C -0.070 174.667 174.900 -0.272 0.000 0.988 486 G CA -0.381 44.603 45.100 -0.194 0.000 0.625 486 G HN 0.444 nan 8.290 nan 0.000 0.527 487 Y N 0.868 121.188 120.300 0.033 0.000 2.432 487 Y HA 0.677 5.136 4.550 -0.153 0.000 0.322 487 Y C 1.031 176.951 175.900 0.033 0.000 1.246 487 Y CA 0.085 58.216 58.100 0.051 0.000 1.268 487 Y CB 1.555 40.058 38.460 0.071 0.000 1.276 487 Y HN 0.165 nan 8.280 nan 0.000 0.499 488 S N 0.766 116.622 115.700 0.261 0.000 2.646 488 S HA 0.362 4.740 4.470 -0.153 0.000 0.276 488 S C -0.422 174.237 174.600 0.098 0.000 1.222 488 S CA -0.860 57.433 58.200 0.155 0.000 1.014 488 S CB 0.472 63.800 63.200 0.213 0.000 0.991 488 S HN 0.560 nan 8.310 nan 0.000 0.533 489 K N 1.545 121.949 120.400 0.007 0.000 2.120 489 K HA 0.295 4.524 4.320 -0.153 0.000 0.245 489 K C -0.154 176.512 176.600 0.111 0.000 1.024 489 K CA -0.645 55.667 56.287 0.041 0.000 0.906 489 K CB 0.227 32.716 32.500 -0.019 0.000 1.051 489 K HN 0.479 nan 8.250 nan 0.000 0.491 490 I N 2.708 123.397 120.570 0.198 0.000 2.556 490 I HA -0.038 4.040 4.170 -0.153 0.000 0.284 490 I C 1.163 177.299 176.117 0.030 0.000 1.114 490 I CA 0.587 61.939 61.300 0.086 0.000 1.418 490 I CB 0.580 38.563 38.000 -0.027 0.000 1.394 490 I HN 0.578 nan 8.210 nan 0.000 0.552 491 K N 4.809 125.242 120.400 0.056 0.000 2.403 491 K HA 0.308 4.536 4.320 -0.153 0.000 0.199 491 K C 0.295 177.005 176.600 0.183 0.000 1.199 491 K CA 0.475 56.802 56.287 0.066 0.000 0.924 491 K CB 0.790 33.305 32.500 0.025 0.000 1.137 491 K HN 0.567 nan 8.250 nan 0.000 0.510 492 M N 0.123 119.866 119.600 0.237 0.000 2.535 492 M HA 0.415 4.804 4.480 -0.153 0.000 0.314 492 M C -1.714 174.808 176.300 0.370 0.000 1.153 492 M CA -0.703 54.796 55.300 0.332 0.000 0.924 492 M CB 2.075 34.918 32.600 0.405 0.000 1.710 492 M HN -0.018 nan 8.290 nan 0.000 0.451 493 F N 5.026 125.063 119.950 0.145 0.000 2.496 493 F HA 0.397 4.832 4.527 -0.154 0.000 0.341 493 F C -1.799 174.111 175.800 0.183 0.000 1.134 493 F CA -0.720 57.369 58.000 0.149 0.000 0.968 493 F CB 1.113 40.156 39.000 0.071 0.000 1.205 493 F HN 0.691 nan 8.300 nan 0.000 0.436 494 W N 9.095 130.561 121.300 0.278 0.000 2.282 494 W HA 0.375 4.943 4.660 -0.153 0.000 0.322 494 W C -1.229 175.260 176.519 -0.049 0.000 1.011 494 W CA -1.129 56.248 57.345 0.053 0.000 1.392 494 W CB 1.005 30.558 29.460 0.155 0.000 1.215 494 W HN 0.500 nan 8.180 nan 0.000 0.394 495 K N 4.196 124.648 120.400 0.086 0.000 2.143 495 K HA 0.164 4.392 4.320 -0.153 0.000 0.272 495 K C -1.364 175.375 176.600 0.232 0.000 1.001 495 K CA -0.798 55.461 56.287 -0.046 0.000 0.915 495 K CB 2.046 34.315 32.500 -0.385 0.000 1.047 495 K HN 0.301 nan 8.250 nan 0.000 0.458 496 Y N 1.551 121.866 120.300 0.025 0.000 2.575 496 Y HA 0.343 4.801 4.550 -0.153 0.000 0.326 496 Y C 0.147 175.994 175.900 -0.088 0.000 0.979 496 Y CA 0.449 58.561 58.100 0.020 0.000 1.286 496 Y CB 0.688 39.128 38.460 -0.033 0.000 1.093 496 Y HN 0.918 nan 8.280 nan 0.000 0.501 497 G N 2.587 111.318 108.800 -0.115 0.000 2.631 497 G HA2 0.247 4.115 3.960 -0.153 0.000 0.504 497 G HA3 0.247 4.115 3.960 -0.153 0.000 0.504 497 G C -0.180 174.607 174.900 -0.188 0.000 1.306 497 G CA -0.386 44.632 45.100 -0.137 0.000 0.897 497 G HN 1.409 nan 8.290 nan 0.000 0.520 498 G N -1.002 107.672 108.800 -0.210 0.000 4.775 498 G HA2 0.709 4.577 3.960 -0.153 0.000 0.222 498 G HA3 0.709 4.577 3.960 -0.153 0.000 0.222 498 G C -1.385 173.369 174.900 -0.243 0.000 0.974 498 G CA 0.752 45.699 45.100 -0.254 0.000 0.614 498 G HN 0.762 nan 8.290 nan 0.000 0.427 499 P HA 0.073 nan 4.420 nan 0.000 0.268 499 P C 0.943 178.122 177.300 -0.201 0.000 1.248 499 P CA 0.248 63.219 63.100 -0.214 0.000 0.851 499 P CB 0.369 31.968 31.700 -0.168 0.000 1.238 500 H N 0.359 119.247 119.070 -0.303 0.000 2.431 500 H HA -0.103 4.361 4.556 -0.153 0.000 0.297 500 H C 1.928 176.912 175.328 -0.572 0.000 1.115 500 H CA 0.650 56.395 56.048 -0.505 0.000 1.277 500 H CB -0.409 28.962 29.762 -0.652 0.000 1.372 500 H HN 0.095 nan 8.280 nan 0.000 0.516 501 L N -0.460 120.577 121.223 -0.310 0.000 2.131 501 L HA -0.098 4.150 4.340 -0.153 0.000 0.210 501 L C 2.582 179.274 176.870 -0.297 0.000 1.092 501 L CA 1.099 55.726 54.840 -0.355 0.000 0.759 501 L CB -0.062 41.722 42.059 -0.457 0.000 0.903 501 L HN 0.342 nan 8.230 nan 0.000 0.435 502 G N -1.987 106.658 108.800 -0.259 0.000 3.020 502 G HA2 -0.043 3.825 3.960 -0.153 0.000 0.217 502 G HA3 -0.043 3.825 3.960 -0.153 0.000 0.217 502 G C 1.343 176.104 174.900 -0.231 0.000 1.144 502 G CA 0.785 45.735 45.100 -0.251 0.000 0.760 502 G HN 0.391 nan 8.290 nan 0.000 0.548 503 T N -3.300 111.109 114.554 -0.242 0.000 2.975 503 T HA 0.383 4.641 4.350 -0.153 0.000 0.257 503 T C 1.371 175.916 174.700 -0.258 0.000 1.003 503 T CA -0.245 61.712 62.100 -0.239 0.000 0.932 503 T CB 0.288 69.003 68.868 -0.255 0.000 1.087 503 T HN -0.097 nan 8.240 nan 0.000 0.512 504 M N 2.869 122.267 119.600 -0.336 0.000 2.311 504 M HA 0.464 4.852 4.480 -0.153 0.000 0.214 504 M C 0.559 176.755 176.300 -0.174 0.000 0.868 504 M CA -0.092 55.014 55.300 -0.324 0.000 1.766 504 M CB -0.040 32.183 32.600 -0.629 0.000 1.121 504 M HN 0.328 nan 8.290 nan 0.000 0.870 505 T N -2.212 112.294 114.554 -0.079 0.000 2.863 505 T HA 0.703 4.961 4.350 -0.153 0.000 0.285 505 T C 0.067 174.766 174.700 -0.002 0.000 1.009 505 T CA -0.345 61.737 62.100 -0.030 0.000 0.989 505 T CB 1.496 70.363 68.868 -0.002 0.000 1.004 505 T HN 0.890 nan 8.240 nan 0.000 0.455 506 A N 2.055 124.854 122.820 -0.035 0.000 2.462 506 A HA -0.184 4.044 4.320 -0.153 0.000 0.294 506 A C 1.598 179.173 177.584 -0.016 0.000 1.461 506 A CA 1.175 53.184 52.037 -0.047 0.000 0.765 506 A CB -2.539 16.430 19.000 -0.051 0.000 1.071 506 A HN 1.957 nan 8.150 nan 0.000 0.401 507 T N -1.809 112.731 114.554 -0.022 0.000 2.996 507 T HA -0.189 4.069 4.350 -0.153 0.000 0.271 507 T C 1.439 176.140 174.700 0.001 0.000 1.126 507 T CA 1.356 63.471 62.100 0.025 0.000 1.103 507 T CB -0.412 68.363 68.868 -0.156 0.000 0.870 507 T HN 0.605 nan 8.240 nan 0.000 0.528 508 N N 2.306 120.982 118.700 -0.041 0.000 2.205 508 N HA -0.123 4.525 4.740 -0.153 0.000 0.186 508 N C 2.130 177.626 175.510 -0.023 0.000 1.015 508 N CA 1.544 54.579 53.050 -0.025 0.000 0.862 508 N CB -0.380 38.105 38.487 -0.004 0.000 0.986 508 N HN 0.769 nan 8.380 nan 0.000 0.429 509 R N -0.436 120.034 120.500 -0.050 0.000 2.159 509 R HA -0.132 4.116 4.340 -0.153 0.000 0.237 509 R C 1.292 177.458 176.300 -0.224 0.000 1.131 509 R CA 1.168 57.181 56.100 -0.146 0.000 0.982 509 R CB -0.861 29.299 30.300 -0.233 0.000 0.868 509 R HN 0.281 nan 8.270 nan 0.000 0.453 510 Y N 1.081 121.255 120.300 -0.210 0.000 2.439 510 Y HA 0.069 4.527 4.550 -0.153 0.000 0.292 510 Y C 2.684 178.422 175.900 -0.269 0.000 1.130 510 Y CA 1.023 58.979 58.100 -0.240 0.000 1.254 510 Y CB -0.001 38.348 38.460 -0.186 0.000 1.000 510 Y HN 0.263 nan 8.280 nan 0.000 0.554 511 A N -0.011 122.739 122.820 -0.117 0.000 1.935 511 A HA -0.074 4.155 4.320 -0.153 0.000 0.214 511 A C 2.072 179.619 177.584 -0.062 0.000 1.178 511 A CA 0.915 52.820 52.037 -0.221 0.000 0.640 511 A CB -0.226 18.761 19.000 -0.021 0.000 0.825 511 A HN 0.298 nan 8.150 nan 0.000 0.447 512 K N 0.032 120.418 120.400 -0.024 0.000 2.211 512 K HA -0.099 4.129 4.320 -0.153 0.000 0.203 512 K C 2.016 178.607 176.600 -0.015 0.000 1.050 512 K CA 1.546 57.845 56.287 0.020 0.000 0.945 512 K CB -0.362 32.140 32.500 0.004 0.000 0.732 512 K HN 0.800 nan 8.250 nan 0.000 0.451 513 M N -1.580 117.930 119.600 -0.150 0.000 2.394 513 M HA -0.067 4.321 4.480 -0.153 0.000 0.264 513 M C 1.184 177.384 176.300 -0.167 0.000 1.073 513 M CA 1.503 56.666 55.300 -0.227 0.000 1.111 513 M CB -0.494 31.845 32.600 -0.435 0.000 1.401 513 M HN -0.051 nan 8.290 nan 0.000 0.448 514 Y N 2.173 122.432 120.300 -0.068 0.000 2.373 514 Y HA -0.072 4.386 4.550 -0.153 0.000 0.293 514 Y C 2.672 178.642 175.900 0.116 0.000 1.129 514 Y CA 1.713 59.825 58.100 0.021 0.000 1.226 514 Y CB -0.329 38.111 38.460 -0.033 0.000 1.000 514 Y HN 0.506 nan 8.280 nan 0.000 0.549 515 T N -3.185 111.525 114.554 0.259 0.000 3.107 515 T HA -0.023 4.235 4.350 -0.153 0.000 0.249 515 T C 0.476 175.272 174.700 0.159 0.000 1.096 515 T CA -0.151 62.076 62.100 0.211 0.000 1.012 515 T CB -0.475 68.509 68.868 0.193 0.000 0.977 515 T HN 0.212 nan 8.240 nan 0.000 0.527 516 H N 3.101 122.207 119.070 0.060 0.000 2.848 516 H HA 0.077 4.541 4.556 -0.153 0.000 0.341 516 H C 0.433 175.794 175.328 0.054 0.000 1.060 516 H CA 0.471 56.538 56.048 0.032 0.000 1.444 516 H CB 1.090 30.840 29.762 -0.019 0.000 1.446 516 H HN 0.333 nan 8.280 nan 0.000 0.583 517 D N 2.014 122.264 120.400 -0.250 0.000 2.378 517 D HA -0.148 4.400 4.640 -0.153 0.000 0.227 517 D C 1.451 177.779 176.300 0.047 0.000 1.012 517 D CA 0.728 54.688 54.000 -0.067 0.000 0.905 517 D CB -0.179 40.561 40.800 -0.100 0.000 0.895 517 D HN 0.393 nan 8.370 nan 0.000 0.532 518 S N -0.495 115.335 115.700 0.217 0.000 2.470 518 S HA 0.025 4.403 4.470 -0.153 0.000 0.225 518 S C 1.041 175.743 174.600 0.170 0.000 1.006 518 S CA -0.428 57.909 58.200 0.228 0.000 0.934 518 S CB -0.342 63.052 63.200 0.323 0.000 0.778 518 S HN 0.244 nan 8.310 nan 0.000 0.517 519 L N 2.608 123.948 121.223 0.195 0.000 2.312 519 L HA 0.269 4.517 4.340 -0.153 0.000 0.287 519 L C 0.936 177.931 176.870 0.209 0.000 1.091 519 L CA -0.158 54.786 54.840 0.173 0.000 0.846 519 L CB 0.685 42.843 42.059 0.164 0.000 1.219 519 L HN 0.378 nan 8.230 nan 0.000 0.439 520 E N 3.459 123.797 120.200 0.231 0.000 2.230 520 E HA -0.012 4.246 4.350 -0.153 0.000 0.192 520 E C -0.406 176.453 176.600 0.432 0.000 0.987 520 E CA 0.615 57.191 56.400 0.293 0.000 0.841 520 E CB 0.490 30.346 29.700 0.260 0.000 0.783 520 E HN 0.304 nan 8.360 nan 0.000 0.481 521 F N 0.128 120.170 119.950 0.154 0.000 2.628 521 F HA 0.344 4.779 4.527 -0.153 0.000 0.309 521 F C -1.789 174.049 175.800 0.063 0.000 1.108 521 F CA -1.297 56.739 58.000 0.061 0.000 0.971 521 F CB 1.704 40.770 39.000 0.110 0.000 1.279 521 F HN -0.406 nan 8.300 nan 0.000 0.441 522 V N 5.472 125.010 119.914 -0.626 0.000 2.569 522 V HA 0.584 4.612 4.120 -0.153 0.000 0.301 522 V C -1.182 174.416 176.094 -0.826 0.000 1.044 522 V CA -0.821 61.199 62.300 -0.466 0.000 0.874 522 V CB 1.701 33.470 31.823 -0.091 0.000 1.002 522 V HN 0.629 nan 8.190 nan 0.000 0.424 523 V N 2.845 122.335 119.914 -0.707 0.000 2.555 523 V HA 0.682 4.710 4.120 -0.153 0.000 0.302 523 V C 0.093 175.958 176.094 -0.381 0.000 1.038 523 V CA -0.464 61.431 62.300 -0.675 0.000 0.887 523 V CB 1.915 33.178 31.823 -0.932 0.000 0.991 523 V HN 0.817 nan 8.190 nan 0.000 0.434 524 S N 3.392 118.919 115.700 -0.288 0.000 2.596 524 S HA 0.428 4.806 4.470 -0.153 0.000 0.318 524 S C -0.626 173.900 174.600 -0.124 0.000 1.097 524 S CA -0.552 57.540 58.200 -0.180 0.000 1.080 524 S CB 1.142 64.212 63.200 -0.217 0.000 0.991 524 S HN 0.850 nan 8.310 nan 0.000 0.471 525 Q N 3.901 123.696 119.800 -0.008 0.000 2.466 525 Q HA 0.598 4.846 4.340 -0.153 0.000 0.242 525 Q C -1.007 174.862 176.000 -0.218 0.000 1.046 525 Q CA -0.232 55.562 55.803 -0.016 0.000 0.841 525 Q CB 0.517 29.406 28.738 0.252 0.000 1.193 525 Q HN 0.687 nan 8.270 nan 0.000 0.508 526 S N 2.615 118.179 115.700 -0.226 0.000 2.794 526 S HA 0.502 4.880 4.470 -0.153 0.000 0.299 526 S C 0.490 174.911 174.600 -0.299 0.000 1.179 526 S CA -0.719 57.313 58.200 -0.281 0.000 0.838 526 S CB 0.889 63.963 63.200 -0.211 0.000 1.206 526 S HN 0.661 nan 8.310 nan 0.000 0.523 527 I N -0.580 119.767 120.570 -0.371 0.000 2.729 527 I HA 0.200 4.278 4.170 -0.153 0.000 0.256 527 I C -0.121 175.585 176.117 -0.685 0.000 1.115 527 I CA 0.596 61.496 61.300 -0.667 0.000 1.446 527 I CB 0.265 37.546 38.000 -1.198 0.000 1.176 527 I HN 0.313 nan 8.210 nan 0.000 0.446 528 W N 0.271 121.506 121.300 -0.108 0.000 2.606 528 W HA 0.287 4.855 4.660 -0.153 0.000 0.332 528 W C -0.776 175.683 176.519 -0.099 0.000 1.052 528 W CA -1.107 56.192 57.345 -0.076 0.000 1.223 528 W CB 1.259 30.668 29.460 -0.086 0.000 1.383 528 W HN -0.188 nan 8.180 nan 0.000 0.524 529 F N 4.514 124.442 119.950 -0.037 0.000 2.509 529 F HA 0.148 4.583 4.527 -0.153 0.000 0.350 529 F C 0.304 175.967 175.800 -0.229 0.000 1.220 529 F CA 0.304 58.118 58.000 -0.310 0.000 1.151 529 F CB -0.254 38.346 39.000 -0.667 0.000 1.379 529 F HN 0.369 nan 8.300 nan 0.000 0.610 530 E N 2.192 122.107 120.200 -0.474 0.000 2.415 530 E HA 0.597 4.856 4.350 -0.153 0.000 0.271 530 E C 0.590 176.995 176.600 -0.324 0.000 1.094 530 E CA -0.812 55.366 56.400 -0.370 0.000 0.881 530 E CB 0.238 29.847 29.700 -0.150 0.000 1.581 530 E HN 0.541 nan 8.360 nan 0.000 0.460 531 G N 1.162 109.848 108.800 -0.189 0.000 2.752 531 G HA2 -0.461 3.407 3.960 -0.153 0.000 0.349 531 G HA3 -0.461 3.407 3.960 -0.153 0.000 0.349 531 G C 0.758 175.622 174.900 -0.061 0.000 1.181 531 G CA 1.181 46.221 45.100 -0.100 0.000 0.949 531 G HN 0.688 nan 8.290 nan 0.000 0.562 532 E N 0.283 120.417 120.200 -0.110 0.000 2.400 532 E HA 0.248 4.506 4.350 -0.153 0.000 0.195 532 E C 2.669 179.180 176.600 -0.148 0.000 1.012 532 E CA 0.440 56.817 56.400 -0.039 0.000 0.875 532 E CB 0.201 29.836 29.700 -0.109 0.000 0.859 532 E HN 0.327 nan 8.360 nan 0.000 0.498 533 V N 1.812 121.547 119.914 -0.298 0.000 2.317 533 V HA -0.228 3.800 4.120 -0.153 0.000 0.251 533 V C -0.914 174.893 176.094 -0.478 0.000 1.065 533 V CA 1.903 63.961 62.300 -0.403 0.000 1.049 533 V CB -1.493 30.030 31.823 -0.501 0.000 0.651 533 V HN 0.207 nan 8.190 nan 0.000 0.450 534 P HA -0.061 nan 4.420 nan 0.000 0.236 534 P C 0.910 178.002 177.300 -0.345 0.000 1.172 534 P CA 1.157 63.933 63.100 -0.540 0.000 0.759 534 P CB -0.240 31.035 31.700 -0.708 0.000 0.843 535 F N -1.302 118.454 119.950 -0.323 0.000 2.731 535 F HA 0.303 4.738 4.527 -0.153 0.000 0.298 535 F C 1.564 177.203 175.800 -0.269 0.000 1.106 535 F CA -0.365 57.400 58.000 -0.392 0.000 1.329 535 F CB -0.245 38.118 39.000 -1.063 0.000 1.100 535 F HN -0.201 nan 8.300 nan 0.000 0.592 536 A N 0.184 122.976 122.820 -0.046 0.000 2.313 536 A HA 0.193 4.421 4.320 -0.153 0.000 0.261 536 A C 0.868 178.444 177.584 -0.014 0.000 1.090 536 A CA -0.213 51.777 52.037 -0.078 0.000 0.807 536 A CB 0.238 19.134 19.000 -0.172 0.000 1.055 536 A HN 0.181 nan 8.150 nan 0.000 0.492 537 D N -0.663 119.590 120.400 -0.245 0.000 2.277 537 D HA 0.137 4.685 4.640 -0.153 0.000 0.209 537 D C 0.177 176.398 176.300 -0.132 0.000 0.970 537 D CA 1.077 54.865 54.000 -0.353 0.000 0.874 537 D CB 0.225 40.424 40.800 -1.002 0.000 0.982 537 D HN 0.299 nan 8.370 nan 0.000 0.504 538 I N 1.163 121.615 120.570 -0.197 0.000 2.647 538 I HA 0.364 4.442 4.170 -0.153 0.000 0.295 538 I C -0.497 175.531 176.117 -0.149 0.000 1.078 538 I CA -0.636 60.620 61.300 -0.074 0.000 1.048 538 I CB 2.547 40.535 38.000 -0.020 0.000 1.239 538 I HN -0.234 nan 8.210 nan 0.000 0.421 539 I N 6.090 126.585 120.570 -0.125 0.000 2.447 539 I HA 0.400 4.479 4.170 -0.153 0.000 0.287 539 I C -0.736 175.249 176.117 -0.220 0.000 1.023 539 I CA -0.591 60.596 61.300 -0.189 0.000 1.083 539 I CB 2.127 39.986 38.000 -0.234 0.000 1.245 539 I HN 0.211 nan 8.210 nan 0.000 0.434 540 L N 7.799 128.907 121.223 -0.191 0.000 2.287 540 L HA 0.467 4.715 4.340 -0.153 0.000 0.287 540 L C -2.480 174.319 176.870 -0.118 0.000 1.022 540 L CA -1.847 52.874 54.840 -0.199 0.000 0.814 540 L CB 1.283 43.360 42.059 0.029 0.000 1.217 540 L HN 0.247 nan 8.230 nan 0.000 0.420 541 P HA 0.206 nan 4.420 nan 0.000 0.279 541 P C -0.654 176.695 177.300 0.081 0.000 1.318 541 P CA -0.087 62.989 63.100 -0.040 0.000 0.819 541 P CB 1.108 32.786 31.700 -0.036 0.000 0.927 542 A N 3.321 126.092 122.820 -0.082 0.000 2.282 542 A HA 0.637 4.865 4.320 -0.153 0.000 0.319 542 A C 0.402 177.885 177.584 -0.168 0.000 1.121 542 A CA -0.428 51.547 52.037 -0.104 0.000 0.836 542 A CB 0.444 19.316 19.000 -0.213 0.000 1.146 542 A HN 0.691 nan 8.150 nan 0.000 0.494 543 C N 0.213 119.448 119.300 -0.109 0.000 2.401 543 C HA 0.891 5.259 4.460 -0.153 0.000 0.356 543 C C 0.955 175.892 174.990 -0.089 0.000 1.192 543 C CA 0.043 58.993 59.018 -0.113 0.000 2.028 543 C CB 0.469 28.192 27.740 -0.028 0.000 2.344 543 C HN 1.153 nan 8.230 nan 0.000 0.525 544 T N -0.036 114.492 114.554 -0.043 0.000 2.732 544 T HA 0.183 4.441 4.350 -0.153 0.000 0.287 544 T C 1.160 175.975 174.700 0.192 0.000 0.993 544 T CA 0.196 62.376 62.100 0.134 0.000 0.966 544 T CB 0.304 69.388 68.868 0.360 0.000 1.047 544 T HN 0.912 nan 8.240 nan 0.000 0.527 545 N N -0.219 118.637 118.700 0.259 0.000 2.550 545 N HA -0.060 4.588 4.740 -0.153 0.000 0.186 545 N C 0.873 176.377 175.510 -0.010 0.000 1.110 545 N CA 0.549 53.668 53.050 0.114 0.000 0.912 545 N CB -0.452 38.074 38.487 0.064 0.000 0.968 545 N HN 0.590 nan 8.380 nan 0.000 0.448 546 F N 0.954 120.945 119.950 0.068 0.000 2.789 546 F HA 0.219 4.654 4.527 -0.154 0.000 0.300 546 F C 1.366 177.137 175.800 -0.049 0.000 1.132 546 F CA 0.229 58.238 58.000 0.016 0.000 1.404 546 F CB 0.270 39.306 39.000 0.059 0.000 1.114 546 F HN 0.042 nan 8.300 nan 0.000 0.584 547 E N 0.179 120.442 120.200 0.106 0.000 2.501 547 E HA 0.153 4.411 4.350 -0.153 0.000 0.200 547 E C 0.258 176.832 176.600 -0.042 0.000 1.016 547 E CA -0.192 56.220 56.400 0.020 0.000 0.921 547 E CB 0.420 30.143 29.700 0.039 0.000 1.034 547 E HN 0.335 nan 8.360 nan 0.000 0.468 548 R N -1.089 119.367 120.500 -0.074 0.000 2.752 548 R HA 0.431 4.679 4.340 -0.153 0.000 0.271 548 R C -1.500 174.746 176.300 -0.091 0.000 1.026 548 R CA -1.010 55.057 56.100 -0.054 0.000 0.901 548 R CB 0.570 30.927 30.300 0.094 0.000 1.243 548 R HN -0.120 nan 8.270 nan 0.000 0.463 549 W N 0.569 121.951 121.300 0.136 0.000 2.303 549 W HA 0.507 5.074 4.660 -0.154 0.000 0.334 549 W C 0.163 176.764 176.519 0.137 0.000 1.197 549 W CA 0.678 58.117 57.345 0.156 0.000 1.262 549 W CB 0.934 30.519 29.460 0.208 0.000 1.153 549 W HN 0.489 nan 8.180 nan 0.000 0.596 550 D N 0.347 121.010 120.400 0.439 0.000 2.808 550 D HA 0.378 4.926 4.640 -0.153 0.000 0.294 550 D C -1.857 174.630 176.300 0.311 0.000 1.278 550 D CA -0.632 53.534 54.000 0.276 0.000 0.756 550 D CB 1.481 42.377 40.800 0.160 0.000 1.271 550 D HN 0.371 nan 8.370 nan 0.000 0.425 551 I N 0.454 121.157 120.570 0.221 0.000 2.894 551 I HA 0.660 4.739 4.170 -0.153 0.000 0.302 551 I C -1.277 174.975 176.117 0.224 0.000 1.188 551 I CA -0.075 61.427 61.300 0.337 0.000 1.014 551 I CB 1.732 40.047 38.000 0.524 0.000 1.242 551 I HN 0.616 nan 8.210 nan 0.000 0.430 552 S N 3.854 119.756 115.700 0.336 0.000 2.643 552 S HA 0.433 4.811 4.470 -0.153 0.000 0.266 552 S C -1.517 173.276 174.600 0.320 0.000 1.130 552 S CA -0.919 57.453 58.200 0.287 0.000 0.817 552 S CB 1.662 64.870 63.200 0.014 0.000 1.107 552 S HN 0.778 nan 8.310 nan 0.000 0.471 553 E N 0.260 120.683 120.200 0.372 0.000 2.222 553 E HA 0.467 4.725 4.350 -0.153 0.000 0.267 553 E C -1.278 175.683 176.600 0.602 0.000 0.884 553 E CA -0.917 55.677 56.400 0.323 0.000 0.764 553 E CB 1.022 30.865 29.700 0.238 0.000 1.169 553 E HN 0.548 nan 8.360 nan 0.000 0.413 554 F N 3.760 123.901 119.950 0.319 0.000 2.514 554 F HA 0.030 4.467 4.527 -0.150 0.000 0.399 554 F C 0.936 176.940 175.800 0.339 0.000 1.011 554 F CA 1.071 59.238 58.000 0.278 0.000 1.109 554 F CB -0.796 38.308 39.000 0.173 0.000 0.980 554 F HN 0.751 nan 8.300 nan 0.000 0.538 555 A N 3.768 126.965 122.820 0.629 0.000 2.910 555 A HA -0.328 3.900 4.320 -0.153 0.000 0.267 555 A C 0.831 178.766 177.584 0.585 0.000 1.310 555 A CA 1.052 53.360 52.037 0.452 0.000 0.934 555 A CB -2.577 16.483 19.000 0.100 0.000 1.057 555 A HN 0.776 nan 8.150 nan 0.000 0.742 556 N N -0.347 118.735 118.700 0.636 0.000 2.402 556 N HA 0.294 4.942 4.740 -0.153 0.000 0.252 556 N C 0.867 176.456 175.510 0.132 0.000 1.118 556 N CA 0.474 53.762 53.050 0.397 0.000 0.945 556 N CB 0.604 39.337 38.487 0.411 0.000 1.147 556 N HN 0.688 nan 8.380 nan 0.000 0.495 557 C N 2.677 121.961 119.300 -0.026 0.000 2.469 557 C HA 0.270 4.639 4.460 -0.153 0.000 0.309 557 C C 1.442 176.089 174.990 -0.572 0.000 1.385 557 C CA 1.085 59.754 59.018 -0.582 0.000 1.890 557 C CB -0.867 26.817 27.740 -0.094 0.000 2.245 557 C HN 0.876 nan 8.230 nan 0.000 0.530 558 S N -0.885 114.613 115.700 -0.338 0.000 3.245 558 S HA 0.104 4.482 4.470 -0.153 0.000 0.631 558 S C 1.115 175.351 174.600 -0.607 0.000 2.821 558 S CA 2.351 60.294 58.200 -0.429 0.000 3.266 558 S CB -1.693 61.361 63.200 -0.244 0.000 0.314 558 S HN 2.650 nan 8.310 nan 0.000 1.621 559 G N 0.791 109.164 108.800 -0.712 0.000 2.602 559 G HA2 -0.367 3.501 3.960 -0.153 0.000 0.310 559 G HA3 -0.367 3.501 3.960 -0.153 0.000 0.310 559 G C 0.564 175.081 174.900 -0.639 0.000 1.183 559 G CA 1.448 46.150 45.100 -0.664 0.000 0.979 559 G HN 2.090 nan 8.290 nan 0.000 0.545 560 Y N 0.687 120.913 120.300 -0.123 0.000 2.680 560 Y HA 0.571 5.028 4.550 -0.154 0.000 0.303 560 Y C 1.559 177.355 175.900 -0.173 0.000 1.166 560 Y CA 0.374 58.384 58.100 -0.150 0.000 1.344 560 Y CB -0.377 37.958 38.460 -0.209 0.000 1.002 560 Y HN 0.380 nan 8.280 nan 0.000 0.537 561 I N 1.410 121.928 120.570 -0.087 0.000 2.917 561 I HA 0.286 4.364 4.170 -0.153 0.000 0.292 561 I C -2.832 173.021 176.117 -0.439 0.000 1.510 561 I CA -1.991 59.205 61.300 -0.173 0.000 0.858 561 I CB 1.079 39.070 38.000 -0.014 0.000 1.862 561 I HN -0.223 nan 8.210 nan 0.000 0.615 562 P HA -0.046 nan 4.420 nan 0.000 0.261 562 P C -0.116 176.827 177.300 -0.594 0.000 1.173 562 P CA 0.692 63.226 63.100 -0.943 0.000 0.760 562 P CB 0.240 31.162 31.700 -1.297 0.000 0.783 563 D N 1.346 121.443 120.400 -0.506 0.000 2.751 563 D HA -0.215 4.333 4.640 -0.153 0.000 0.233 563 D C 0.581 176.327 176.300 -0.925 0.000 1.149 563 D CA 1.129 54.656 54.000 -0.789 0.000 0.682 563 D CB -1.772 38.708 40.800 -0.534 0.000 1.068 563 D HN 0.669 nan 8.370 nan 0.000 0.429 564 N N -0.434 117.925 118.700 -0.569 0.000 2.571 564 N HA -0.163 4.485 4.740 -0.153 0.000 0.189 564 N C 1.716 177.094 175.510 -0.220 0.000 1.154 564 N CA 0.380 53.205 53.050 -0.375 0.000 0.907 564 N CB -0.506 37.854 38.487 -0.213 0.000 0.977 564 N HN 0.599 nan 8.380 nan 0.000 0.449 565 Y N -0.362 119.947 120.300 0.014 0.000 2.616 565 Y HA -0.016 4.442 4.550 -0.153 0.000 0.296 565 Y C 1.895 177.805 175.900 0.018 0.000 1.154 565 Y CA -0.109 58.018 58.100 0.046 0.000 1.325 565 Y CB -0.535 38.005 38.460 0.134 0.000 1.007 565 Y HN 0.291 nan 8.280 nan 0.000 0.542 566 Q N 0.982 120.824 119.800 0.070 0.000 2.515 566 Q HA -0.003 4.245 4.340 -0.153 0.000 0.212 566 Q C 1.309 177.326 176.000 0.029 0.000 0.970 566 Q CA 0.769 56.659 55.803 0.144 0.000 0.941 566 Q CB -0.356 28.409 28.738 0.046 0.000 0.998 566 Q HN 0.631 nan 8.270 nan 0.000 0.518 567 L N 0.201 121.404 121.223 -0.033 0.000 2.395 567 L HA 0.061 4.309 4.340 -0.153 0.000 0.218 567 L C 0.573 177.388 176.870 -0.092 0.000 1.130 567 L CA -0.207 54.584 54.840 -0.082 0.000 0.826 567 L CB 0.202 42.188 42.059 -0.122 0.000 0.941 567 L HN 0.337 nan 8.230 nan 0.000 0.451 568 C N -0.439 118.811 119.300 -0.083 0.000 2.358 568 C HA 0.222 4.590 4.460 -0.153 0.000 0.354 568 C C 1.693 176.758 174.990 0.125 0.000 1.183 568 C CA -0.977 57.985 59.018 -0.092 0.000 2.150 568 C CB 1.108 28.660 27.740 -0.312 0.000 2.361 568 C HN 0.335 nan 8.230 nan 0.000 0.535 569 N N 0.147 118.993 118.700 0.243 0.000 2.409 569 N HA -0.009 4.639 4.740 -0.153 0.000 0.179 569 N C -0.258 175.357 175.510 0.175 0.000 1.032 569 N CA 1.073 54.333 53.050 0.350 0.000 0.898 569 N CB -0.088 38.610 38.487 0.352 0.000 0.971 569 N HN 0.743 nan 8.380 nan 0.000 0.441 570 H N -1.039 118.260 119.070 0.382 0.000 2.865 570 H HA 0.358 4.823 4.556 -0.151 0.000 0.362 570 H C -0.454 175.013 175.328 0.232 0.000 1.114 570 H CA -0.658 55.590 56.048 0.334 0.000 1.208 570 H CB 1.346 31.343 29.762 0.392 0.000 1.727 570 H HN -0.195 nan 8.280 nan 0.000 0.534 571 R N 2.095 122.715 120.500 0.200 0.000 2.309 571 R HA 0.267 4.515 4.340 -0.153 0.000 0.331 571 R C -0.798 175.547 176.300 0.074 0.000 1.116 571 R CA -0.323 55.819 56.100 0.069 0.000 0.970 571 R CB 0.253 30.473 30.300 -0.134 0.000 1.024 571 R HN 0.230 nan 8.270 nan 0.000 0.472 572 V N 6.375 126.422 119.914 0.222 0.000 2.347 572 V HA 0.345 4.373 4.120 -0.153 0.000 0.280 572 V C 0.315 176.508 176.094 0.166 0.000 1.021 572 V CA -0.544 61.864 62.300 0.180 0.000 0.847 572 V CB 1.510 33.492 31.823 0.265 0.000 0.990 572 V HN 0.606 nan 8.190 nan 0.000 0.444 573 I N 5.112 125.760 120.570 0.130 0.000 2.339 573 I HA 0.571 4.649 4.170 -0.153 0.000 0.290 573 I C 0.132 176.492 176.117 0.405 0.000 0.994 573 I CA 0.043 61.404 61.300 0.102 0.000 1.191 573 I CB 1.844 39.747 38.000 -0.162 0.000 1.343 573 I HN 0.732 nan 8.210 nan 0.000 0.458 574 S N 6.277 122.220 115.700 0.406 0.000 2.549 574 S HA 0.632 5.010 4.470 -0.153 0.000 0.280 574 S C -0.902 173.957 174.600 0.431 0.000 1.109 574 S CA -0.914 57.532 58.200 0.411 0.000 0.905 574 S CB 2.188 65.508 63.200 0.201 0.000 1.081 574 S HN 0.478 nan 8.310 nan 0.000 0.477 575 L N 1.808 123.156 121.223 0.208 0.000 2.319 575 L HA 0.413 4.662 4.340 -0.153 0.000 0.280 575 L C -0.147 176.828 176.870 0.175 0.000 1.099 575 L CA 0.217 55.209 54.840 0.253 0.000 0.828 575 L CB 0.652 42.691 42.059 -0.032 0.000 1.150 575 L HN 0.788 nan 8.230 nan 0.000 0.442 576 Q N 5.162 125.102 119.800 0.234 0.000 2.441 576 Q HA 0.484 4.732 4.340 -0.153 0.000 0.234 576 Q C -0.160 175.920 176.000 0.133 0.000 1.078 576 Q CA -0.434 55.428 55.803 0.099 0.000 0.907 576 Q CB 0.934 29.710 28.738 0.064 0.000 1.269 576 Q HN 0.867 nan 8.270 nan 0.000 0.502 577 A N 3.040 125.872 122.820 0.020 0.000 2.371 577 A HA 0.127 4.355 4.320 -0.153 0.000 0.257 577 A C 0.031 177.301 177.584 -0.522 0.000 1.089 577 A CA -0.345 51.608 52.037 -0.139 0.000 0.794 577 A CB 0.383 19.336 19.000 -0.078 0.000 1.029 577 A HN 0.660 nan 8.150 nan 0.000 0.488 578 K N 2.406 122.025 120.400 -1.301 0.000 2.228 578 K HA 0.196 4.424 4.320 -0.153 0.000 0.284 578 K C 0.412 176.722 176.600 -0.485 0.000 1.088 578 K CA -0.430 55.287 56.287 -0.950 0.000 0.941 578 K CB -0.364 31.277 32.500 -1.431 0.000 1.158 578 K HN 0.733 nan 8.250 nan 0.000 0.438 579 C N 4.391 123.568 119.300 -0.204 0.000 2.476 579 C HA 0.031 4.399 4.460 -0.153 0.000 0.278 579 C C 1.326 176.319 174.990 0.005 0.000 1.274 579 C CA -0.080 58.913 59.018 -0.042 0.000 1.713 579 C CB -0.753 27.054 27.740 0.111 0.000 2.039 579 C HN 0.836 nan 8.230 nan 0.000 0.484 580 I N -2.279 118.308 120.570 0.029 0.000 3.108 580 I HA 0.579 4.657 4.170 -0.153 0.000 0.312 580 I C -0.814 175.327 176.117 0.039 0.000 1.095 580 I CA -0.686 60.654 61.300 0.067 0.000 1.000 580 I CB 1.004 39.090 38.000 0.144 0.000 1.229 580 I HN -0.122 nan 8.210 nan 0.000 0.454 581 E N 2.387 122.625 120.200 0.063 0.000 2.383 581 E HA 0.328 4.586 4.350 -0.153 0.000 0.264 581 E C -2.339 174.300 176.600 0.065 0.000 1.050 581 E CA -1.527 54.907 56.400 0.056 0.000 0.896 581 E CB 0.270 30.010 29.700 0.066 0.000 0.982 581 E HN 0.415 nan 8.360 nan 0.000 0.424 582 P HA -0.114 nan 4.420 nan 0.000 0.263 582 P C -0.515 176.824 177.300 0.064 0.000 1.168 582 P CA 0.309 63.437 63.100 0.046 0.000 0.759 582 P CB 0.357 32.083 31.700 0.042 0.000 0.782 583 V N 4.213 124.158 119.914 0.051 0.000 2.470 583 V HA 0.381 4.409 4.120 -0.153 0.000 0.276 583 V C 1.333 177.459 176.094 0.054 0.000 1.040 583 V CA 1.262 63.605 62.300 0.072 0.000 1.008 583 V CB -0.220 31.640 31.823 0.062 0.000 0.990 583 V HN 1.075 nan 8.190 nan 0.000 0.477 584 G N 5.239 114.082 108.800 0.072 0.000 2.527 584 G HA2 -0.269 3.599 3.960 -0.153 0.000 0.268 584 G HA3 -0.269 3.599 3.960 -0.153 0.000 0.268 584 G C 0.385 175.358 174.900 0.123 0.000 1.175 584 G CA 0.485 45.633 45.100 0.080 0.000 0.962 584 G HN 0.679 nan 8.290 nan 0.000 0.560 585 E N 1.021 121.323 120.200 0.170 0.000 2.394 585 E HA 0.360 4.618 4.350 -0.153 0.000 0.191 585 E C 1.209 178.042 176.600 0.389 0.000 1.044 585 E CA 0.432 57.004 56.400 0.287 0.000 0.939 585 E CB 0.096 30.009 29.700 0.355 0.000 1.089 585 E HN 0.668 nan 8.360 nan 0.000 0.456 586 S N 0.776 116.607 115.700 0.217 0.000 2.614 586 S HA 0.487 4.865 4.470 -0.153 0.000 0.265 586 S C 0.136 174.818 174.600 0.138 0.000 1.303 586 S CA -0.655 57.672 58.200 0.210 0.000 1.000 586 S CB 0.935 64.159 63.200 0.040 0.000 0.935 586 S HN 0.229 nan 8.310 nan 0.000 0.551 587 M N -0.206 119.446 119.600 0.086 0.000 2.644 587 M HA 0.527 4.915 4.480 -0.153 0.000 0.273 587 M C -0.500 175.786 176.300 -0.023 0.000 1.253 587 M CA -0.972 54.303 55.300 -0.043 0.000 0.852 587 M CB 1.636 34.079 32.600 -0.262 0.000 1.708 587 M HN 0.731 nan 8.290 nan 0.000 0.471 588 S N -0.318 115.388 115.700 0.011 0.000 2.573 588 S HA 0.089 4.468 4.470 -0.153 0.000 0.277 588 S C 0.289 174.918 174.600 0.049 0.000 1.346 588 S CA 0.027 58.271 58.200 0.073 0.000 1.034 588 S CB 0.511 63.812 63.200 0.169 0.000 0.879 588 S HN 0.753 nan 8.310 nan 0.000 0.528 589 D N 0.558 121.009 120.400 0.085 0.000 2.149 589 D HA -0.153 4.395 4.640 -0.153 0.000 0.198 589 D C 1.430 177.751 176.300 0.036 0.000 0.990 589 D CA 1.609 55.603 54.000 -0.010 0.000 0.839 589 D CB -0.258 40.670 40.800 0.214 0.000 0.948 589 D HN 0.831 nan 8.370 nan 0.000 0.460 590 Y N 1.795 122.207 120.300 0.186 0.000 2.181 590 Y HA -0.180 4.278 4.550 -0.153 0.000 0.288 590 Y C 2.186 178.253 175.900 0.279 0.000 1.146 590 Y CA 1.345 59.651 58.100 0.344 0.000 1.164 590 Y CB 0.249 38.900 38.460 0.318 0.000 0.982 590 Y HN -0.194 nan 8.280 nan 0.000 0.515 591 E N 0.304 120.574 120.200 0.117 0.000 2.208 591 E HA -0.112 4.146 4.350 -0.153 0.000 0.193 591 E C 2.231 178.716 176.600 -0.191 0.000 0.988 591 E CA 0.984 57.361 56.400 -0.038 0.000 0.828 591 E CB -0.109 29.589 29.700 -0.004 0.000 0.763 591 E HN 0.626 nan 8.360 nan 0.000 0.478 592 I N -0.137 120.297 120.570 -0.227 0.000 2.202 592 I HA -0.274 3.805 4.170 -0.153 0.000 0.242 592 I C 2.147 178.166 176.117 -0.163 0.000 1.091 592 I CA 1.134 62.266 61.300 -0.280 0.000 1.368 592 I CB -0.405 37.473 38.000 -0.203 0.000 1.058 592 I HN 0.110 nan 8.210 nan 0.000 0.410 593 Y N 0.390 120.569 120.300 -0.201 0.000 2.274 593 Y HA -0.228 4.230 4.550 -0.153 0.000 0.290 593 Y C 2.823 178.419 175.900 -0.506 0.000 1.145 593 Y CA 0.669 58.385 58.100 -0.641 0.000 1.203 593 Y CB -0.210 37.751 38.460 -0.832 0.000 0.984 593 Y HN 0.073 nan 8.280 nan 0.000 0.533 594 R N 0.300 120.715 120.500 -0.142 0.000 2.115 594 R HA -0.173 4.075 4.340 -0.153 0.000 0.230 594 R C 2.106 178.414 176.300 0.014 0.000 1.111 594 R CA 0.979 57.077 56.100 -0.002 0.000 0.976 594 R CB -0.289 29.991 30.300 -0.034 0.000 0.870 594 R HN 0.313 nan 8.270 nan 0.000 0.445 595 L N -0.044 121.127 121.223 -0.086 0.000 2.072 595 L HA -0.037 4.212 4.340 -0.153 0.000 0.205 595 L C 1.612 178.441 176.870 -0.068 0.000 1.079 595 L CA 1.673 56.434 54.840 -0.132 0.000 0.752 595 L CB -0.494 41.385 42.059 -0.301 0.000 0.906 595 L HN 0.091 nan 8.230 nan 0.000 0.436 596 F N -0.197 119.782 119.950 0.050 0.000 2.134 596 F HA -0.179 4.256 4.527 -0.153 0.000 0.299 596 F C 2.528 178.473 175.800 0.242 0.000 1.097 596 F CA 1.241 59.349 58.000 0.179 0.000 1.264 596 F CB -0.727 38.412 39.000 0.231 0.000 1.001 596 F HN 0.200 nan 8.300 nan 0.000 0.479 597 A N -0.042 123.032 122.820 0.423 0.000 1.948 597 A HA -0.298 3.930 4.320 -0.153 0.000 0.220 597 A C 2.173 179.891 177.584 0.224 0.000 1.177 597 A CA 2.151 54.376 52.037 0.313 0.000 0.636 597 A CB -0.788 18.361 19.000 0.247 0.000 0.815 597 A HN 0.394 nan 8.150 nan 0.000 0.449 598 K N -0.731 119.775 120.400 0.178 0.000 2.103 598 K HA -0.122 4.106 4.320 -0.153 0.000 0.204 598 K C 1.948 178.624 176.600 0.126 0.000 1.052 598 K CA 1.603 57.969 56.287 0.131 0.000 0.945 598 K CB -0.101 32.452 32.500 0.089 0.000 0.722 598 K HN 0.284 nan 8.250 nan 0.000 0.443 599 K N 0.379 120.868 120.400 0.148 0.000 2.228 599 K HA 0.074 4.302 4.320 -0.153 0.000 0.202 599 K C 1.390 178.093 176.600 0.172 0.000 1.051 599 K CA 0.655 57.033 56.287 0.152 0.000 0.960 599 K CB 0.262 32.866 32.500 0.174 0.000 0.743 599 K HN 0.141 nan 8.250 nan 0.000 0.458 600 L N 0.047 121.391 121.223 0.202 0.000 2.628 600 L HA 0.144 4.392 4.340 -0.153 0.000 0.229 600 L C 0.132 177.068 176.870 0.110 0.000 1.137 600 L CA -0.208 54.728 54.840 0.159 0.000 0.909 600 L CB -0.187 41.978 42.059 0.177 0.000 1.137 600 L HN 0.268 nan 8.230 nan 0.000 0.470 601 N N 1.146 119.914 118.700 0.113 0.000 2.776 601 N HA -0.228 4.420 4.740 -0.153 0.000 0.249 601 N C 0.354 175.919 175.510 0.090 0.000 1.111 601 N CA 1.049 54.154 53.050 0.092 0.000 0.711 601 N CB -1.087 37.444 38.487 0.073 0.000 1.065 601 N HN 0.618 nan 8.380 nan 0.000 0.556 602 I N -4.070 116.568 120.570 0.113 0.000 4.102 602 I HA 0.276 4.354 4.170 -0.153 0.000 0.325 602 I C 1.417 177.649 176.117 0.190 0.000 1.471 602 I CA -0.480 60.891 61.300 0.118 0.000 1.133 602 I CB 0.249 38.294 38.000 0.075 0.000 1.184 602 I HN 0.104 nan 8.210 nan 0.000 0.451 603 E N 2.385 122.704 120.200 0.200 0.000 2.070 603 E HA -0.331 3.927 4.350 -0.153 0.000 0.197 603 E C 1.933 178.690 176.600 0.261 0.000 1.004 603 E CA 2.297 58.852 56.400 0.258 0.000 0.805 603 E CB 0.134 29.952 29.700 0.198 0.000 0.744 603 E HN 0.581 nan 8.360 nan 0.000 0.451 604 E N 0.267 120.577 120.200 0.182 0.000 2.070 604 E HA -0.224 4.034 4.350 -0.153 0.000 0.197 604 E C 1.853 178.560 176.600 0.179 0.000 1.004 604 E CA 2.031 58.524 56.400 0.155 0.000 0.805 604 E CB -0.170 29.593 29.700 0.105 0.000 0.744 604 E HN 0.317 nan 8.360 nan 0.000 0.451 605 M N -0.840 118.866 119.600 0.178 0.000 2.254 605 M HA 0.086 4.474 4.480 -0.153 0.000 0.265 605 M C 1.879 178.338 176.300 0.266 0.000 1.066 605 M CA 1.037 56.442 55.300 0.176 0.000 1.123 605 M CB -0.519 32.148 32.600 0.111 0.000 1.388 605 M HN 0.198 nan 8.290 nan 0.000 0.425 606 F N 0.470 120.531 119.950 0.185 0.000 2.118 606 F HA -0.088 4.347 4.527 -0.153 0.000 0.293 606 F C 2.488 178.534 175.800 0.410 0.000 1.102 606 F CA 1.612 59.757 58.000 0.242 0.000 1.247 606 F CB -0.450 38.682 39.000 0.220 0.000 1.017 606 F HN 0.221 nan 8.300 nan 0.000 0.475 607 S N -0.845 115.018 115.700 0.272 0.000 2.524 607 S HA 0.043 4.421 4.470 -0.153 0.000 0.216 607 S C 0.924 175.731 174.600 0.345 0.000 0.987 607 S CA 0.529 58.947 58.200 0.363 0.000 0.909 607 S CB -0.519 62.931 63.200 0.417 0.000 0.781 607 S HN 0.535 nan 8.310 nan 0.000 0.521 608 E N 0.374 120.724 120.200 0.250 0.000 2.660 608 E HA -0.218 4.040 4.350 -0.153 0.000 0.260 608 E C 0.732 177.338 176.600 0.011 0.000 1.122 608 E CA 0.387 56.860 56.400 0.120 0.000 0.755 608 E CB -1.877 27.865 29.700 0.069 0.000 1.345 608 E HN 1.033 nan 8.360 nan 0.000 0.421 609 G N -0.017 108.828 108.800 0.076 0.000 2.153 609 G HA2 -0.362 3.506 3.960 -0.153 0.000 0.252 609 G HA3 -0.362 3.506 3.960 -0.153 0.000 0.252 609 G C -0.015 174.879 174.900 -0.010 0.000 0.994 609 G CA 0.968 46.093 45.100 0.041 0.000 0.698 609 G HN 0.282 nan 8.290 nan 0.000 0.521 610 K N 0.508 120.893 120.400 -0.025 0.000 2.267 610 K HA 0.600 4.828 4.320 -0.153 0.000 0.246 610 K C -0.352 176.349 176.600 0.168 0.000 0.954 610 K CA -0.613 55.599 56.287 -0.125 0.000 0.824 610 K CB 1.508 33.602 32.500 -0.677 0.000 1.167 610 K HN 0.267 nan 8.250 nan 0.000 0.431 611 D N -0.144 120.333 120.400 0.129 0.000 2.478 611 D HA 0.086 4.634 4.640 -0.153 0.000 0.263 611 D C 0.436 176.835 176.300 0.166 0.000 1.153 611 D CA -0.653 53.523 54.000 0.293 0.000 1.038 611 D CB 0.544 41.472 40.800 0.213 0.000 1.120 611 D HN 0.521 nan 8.370 nan 0.000 0.564 612 E N -1.140 119.142 120.200 0.136 0.000 2.130 612 E HA -0.180 4.078 4.350 -0.153 0.000 0.196 612 E C 1.691 178.356 176.600 0.109 0.000 0.998 612 E CA 0.761 57.183 56.400 0.037 0.000 0.806 612 E CB -0.128 29.670 29.700 0.164 0.000 0.738 612 E HN 0.300 nan 8.360 nan 0.000 0.459 613 L N 0.455 121.721 121.223 0.071 0.000 2.141 613 L HA -0.051 4.197 4.340 -0.153 0.000 0.209 613 L C 2.104 178.895 176.870 -0.131 0.000 1.094 613 L CA 1.722 56.532 54.840 -0.050 0.000 0.763 613 L CB -0.582 41.307 42.059 -0.284 0.000 0.908 613 L HN 0.046 nan 8.230 nan 0.000 0.437 614 A N -1.599 121.130 122.820 -0.152 0.000 1.930 614 A HA -0.217 4.012 4.320 -0.153 0.000 0.217 614 A C 2.098 179.503 177.584 -0.298 0.000 1.175 614 A CA 1.543 53.413 52.037 -0.277 0.000 0.627 614 A CB -1.162 17.657 19.000 -0.302 0.000 0.815 614 A HN 0.612 nan 8.150 nan 0.000 0.443 615 W N -0.766 120.425 121.300 -0.182 0.000 2.388 615 W HA -0.149 4.419 4.660 -0.153 0.000 0.294 615 W C 2.602 179.046 176.519 -0.125 0.000 1.212 615 W CA 0.859 58.111 57.345 -0.154 0.000 1.271 615 W CB -0.547 28.800 29.460 -0.189 0.000 1.126 615 W HN 0.343 nan 8.180 nan 0.000 0.535 616 C N -0.478 118.875 119.300 0.089 0.000 2.413 616 C HA -0.232 4.136 4.460 -0.153 0.000 0.276 616 C C 2.548 177.405 174.990 -0.222 0.000 1.236 616 C CA 1.579 60.630 59.018 0.054 0.000 1.735 616 C CB -1.232 26.616 27.740 0.180 0.000 2.031 616 C HN 0.413 nan 8.230 nan 0.000 0.474 617 E N 0.106 119.841 120.200 -0.776 0.000 2.058 617 E HA -0.284 3.974 4.350 -0.153 0.000 0.194 617 E C 2.262 178.614 176.600 -0.413 0.000 0.997 617 E CA 1.330 56.980 56.400 -1.250 0.000 0.801 617 E CB -0.261 28.591 29.700 -1.413 0.000 0.746 617 E HN 0.670 nan 8.360 nan 0.000 0.450 618 Q N -0.540 119.115 119.800 -0.241 0.000 2.030 618 Q HA -0.249 4.000 4.340 -0.153 0.000 0.204 618 Q C 2.039 178.060 176.000 0.034 0.000 0.986 618 Q CA 1.838 57.575 55.803 -0.109 0.000 0.843 618 Q CB -0.319 28.358 28.738 -0.101 0.000 0.904 618 Q HN 0.439 nan 8.270 nan 0.000 0.420 619 Y N -0.015 120.308 120.300 0.038 0.000 2.241 619 Y HA -0.300 4.158 4.550 -0.154 0.000 0.286 619 Y C 1.827 177.799 175.900 0.119 0.000 1.166 619 Y CA 1.901 60.088 58.100 0.146 0.000 1.203 619 Y CB -0.307 38.246 38.460 0.156 0.000 0.977 619 Y HN 0.281 nan 8.280 nan 0.000 0.529 620 F N 1.048 121.078 119.950 0.134 0.000 2.084 620 F HA -0.229 4.206 4.527 -0.153 0.000 0.296 620 F C 2.027 177.853 175.800 0.042 0.000 1.111 620 F CA 1.971 60.059 58.000 0.147 0.000 1.224 620 F CB -0.568 38.567 39.000 0.226 0.000 0.991 620 F HN -0.011 nan 8.300 nan 0.000 0.471 621 N N 0.593 119.414 118.700 0.202 0.000 2.573 621 N HA -0.056 4.593 4.740 -0.153 0.000 0.187 621 N C 1.410 176.875 175.510 -0.075 0.000 1.107 621 N CA 0.923 54.013 53.050 0.067 0.000 0.918 621 N CB -0.314 38.219 38.487 0.075 0.000 0.966 621 N HN 0.391 nan 8.380 nan 0.000 0.448 622 A N 0.234 122.979 122.820 -0.124 0.000 2.275 622 A HA 0.077 4.305 4.320 -0.153 0.000 0.212 622 A C 1.298 178.822 177.584 -0.100 0.000 1.201 622 A CA 0.168 52.108 52.037 -0.163 0.000 0.843 622 A CB -0.081 18.739 19.000 -0.300 0.000 0.873 622 A HN 0.333 nan 8.150 nan 0.000 0.492 623 T N -4.311 110.120 114.554 -0.205 0.000 2.844 623 T HA 0.411 4.669 4.350 -0.153 0.000 0.274 623 T C 0.024 174.621 174.700 -0.173 0.000 0.991 623 T CA -0.153 61.794 62.100 -0.256 0.000 0.983 623 T CB 0.847 69.400 68.868 -0.524 0.000 1.310 623 T HN -0.071 nan 8.240 nan 0.000 0.596 624 D N -0.196 120.079 120.400 -0.208 0.000 2.340 624 D HA 0.134 4.682 4.640 -0.153 0.000 0.220 624 D C 1.796 178.142 176.300 0.077 0.000 1.039 624 D CA 0.120 54.047 54.000 -0.122 0.000 0.866 624 D CB -0.096 40.503 40.800 -0.334 0.000 0.913 624 D HN 0.284 nan 8.370 nan 0.000 0.523 625 M N 0.375 119.951 119.600 -0.041 0.000 2.144 625 M HA -0.107 4.281 4.480 -0.153 0.000 0.260 625 M C -0.835 175.424 176.300 -0.068 0.000 1.067 625 M CA 1.324 56.562 55.300 -0.104 0.000 1.095 625 M CB -1.886 30.227 32.600 -0.810 0.000 1.365 625 M HN -0.030 nan 8.290 nan 0.000 0.406 626 P HA -0.163 nan 4.420 nan 0.000 0.221 626 P C 1.090 178.422 177.300 0.052 0.000 1.145 626 P CA 1.246 64.396 63.100 0.083 0.000 0.795 626 P CB -0.175 31.564 31.700 0.065 0.000 0.775 627 K N -2.187 118.226 120.400 0.021 0.000 2.283 627 K HA -0.104 4.124 4.320 -0.153 0.000 0.202 627 K C 1.273 177.678 176.600 -0.325 0.000 1.048 627 K CA 1.221 57.432 56.287 -0.126 0.000 0.948 627 K CB -0.237 32.180 32.500 -0.138 0.000 0.742 627 K HN 0.317 nan 8.250 nan 0.000 0.458 628 Y N -0.330 119.971 120.300 0.001 0.000 2.535 628 Y HA 0.245 4.703 4.550 -0.153 0.000 0.264 628 Y C 0.756 176.612 175.900 -0.073 0.000 1.087 628 Y CA -0.393 57.666 58.100 -0.069 0.000 1.285 628 Y CB 0.691 38.996 38.460 -0.259 0.000 1.200 628 Y HN -0.053 nan 8.280 nan 0.000 0.514 629 M N -1.316 118.347 119.600 0.105 0.000 2.660 629 M HA 0.363 4.751 4.480 -0.153 0.000 0.281 629 M C -0.864 175.606 176.300 0.283 0.000 1.131 629 M CA -0.870 54.518 55.300 0.146 0.000 0.858 629 M CB 1.478 34.143 32.600 0.109 0.000 1.732 629 M HN -0.054 nan 8.290 nan 0.000 0.516 630 T N -1.540 113.146 114.554 0.220 0.000 2.828 630 T HA 0.150 4.408 4.350 -0.153 0.000 0.290 630 T C 0.830 175.618 174.700 0.147 0.000 1.019 630 T CA -0.316 61.932 62.100 0.246 0.000 1.031 630 T CB 1.212 70.166 68.868 0.143 0.000 1.001 630 T HN 0.939 nan 8.240 nan 0.000 0.531 631 W N 1.523 122.705 121.300 -0.196 0.000 2.318 631 W HA -0.220 4.348 4.660 -0.154 0.000 0.313 631 W C 0.976 177.375 176.519 -0.200 0.000 1.221 631 W CA 1.920 58.908 57.345 -0.595 0.000 1.266 631 W CB -0.434 28.766 29.460 -0.432 0.000 1.150 631 W HN 0.728 nan 8.180 nan 0.000 0.496 632 D N 0.294 120.562 120.400 -0.220 0.000 2.117 632 D HA -0.199 4.349 4.640 -0.153 0.000 0.197 632 D C 2.000 178.206 176.300 -0.156 0.000 0.987 632 D CA 1.987 55.839 54.000 -0.247 0.000 0.829 632 D CB -0.621 40.130 40.800 -0.081 0.000 0.961 632 D HN 0.423 nan 8.370 nan 0.000 0.460 633 E N -0.320 119.839 120.200 -0.069 0.000 2.051 633 E HA -0.156 4.102 4.350 -0.153 0.000 0.192 633 E C 1.952 178.521 176.600 -0.053 0.000 0.991 633 E CA 0.474 56.856 56.400 -0.030 0.000 0.799 633 E CB -0.255 29.464 29.700 0.033 0.000 0.748 633 E HN 0.232 nan 8.360 nan 0.000 0.449 634 F N 1.014 120.851 119.950 -0.187 0.000 2.171 634 F HA -0.197 4.238 4.527 -0.153 0.000 0.300 634 F C 1.999 177.630 175.800 -0.282 0.000 1.090 634 F CA 1.100 58.995 58.000 -0.176 0.000 1.293 634 F CB -0.261 38.671 39.000 -0.113 0.000 1.013 634 F HN -0.049 nan 8.300 nan 0.000 0.486 635 F N 1.353 120.877 119.950 -0.710 0.000 2.134 635 F HA -0.171 4.264 4.527 -0.153 0.000 0.299 635 F C 2.532 178.043 175.800 -0.481 0.000 1.097 635 F CA 2.266 59.787 58.000 -0.799 0.000 1.264 635 F CB -0.624 37.771 39.000 -1.009 0.000 1.001 635 F HN -0.028 nan 8.300 nan 0.000 0.479 636 K N 0.346 120.566 120.400 -0.302 0.000 2.155 636 K HA -0.189 4.039 4.320 -0.153 0.000 0.203 636 K C 2.293 178.726 176.600 -0.279 0.000 1.052 636 K CA 1.275 57.412 56.287 -0.249 0.000 0.948 636 K CB -0.183 32.257 32.500 -0.100 0.000 0.728 636 K HN 0.253 nan 8.250 nan 0.000 0.448 637 K N -0.958 119.260 120.400 -0.303 0.000 2.103 637 K HA -0.077 4.151 4.320 -0.153 0.000 0.204 637 K C 1.162 177.569 176.600 -0.321 0.000 1.052 637 K CA 1.444 57.557 56.287 -0.291 0.000 0.945 637 K CB 0.073 32.409 32.500 -0.272 0.000 0.722 637 K HN 0.408 nan 8.250 nan 0.000 0.443 638 G N -0.397 108.111 108.800 -0.487 0.000 2.336 638 G HA2 -0.304 3.564 3.960 -0.153 0.000 0.233 638 G HA3 -0.304 3.564 3.960 -0.153 0.000 0.233 638 G C 0.026 174.800 174.900 -0.210 0.000 1.053 638 G CA 0.663 45.553 45.100 -0.349 0.000 0.625 638 G HN 0.503 nan 8.290 nan 0.000 0.511 639 Y N -2.097 118.075 120.300 -0.213 0.000 2.655 639 Y HA 0.812 5.269 4.550 -0.154 0.000 0.336 639 Y C -1.263 174.768 175.900 0.218 0.000 1.154 639 Y CA -2.295 55.809 58.100 0.007 0.000 1.055 639 Y CB 1.143 39.603 38.460 -0.000 0.000 1.295 639 Y HN 0.740 nan 8.280 nan 0.000 0.465 640 F N 1.348 121.433 119.950 0.225 0.000 2.604 640 F HA 0.675 5.111 4.527 -0.153 0.000 0.316 640 F C -2.074 173.712 175.800 -0.024 0.000 1.136 640 F CA -1.168 56.864 58.000 0.053 0.000 0.989 640 F CB 1.947 41.060 39.000 0.188 0.000 1.258 640 F HN 0.498 nan 8.300 nan 0.000 0.451 641 V N 6.549 125.840 119.914 -1.038 0.000 2.333 641 V HA 0.280 4.308 4.120 -0.153 0.000 0.274 641 V C -0.234 175.041 176.094 -1.365 0.000 1.028 641 V CA -0.891 60.856 62.300 -0.921 0.000 0.851 641 V CB 0.997 32.336 31.823 -0.807 0.000 1.000 641 V HN 0.613 nan 8.190 nan 0.000 0.456 642 V N 8.532 127.855 119.914 -0.984 0.000 2.557 642 V HA 0.057 4.085 4.120 -0.153 0.000 0.301 642 V C -1.697 174.045 176.094 -0.586 0.000 1.026 642 V CA -0.763 61.010 62.300 -0.878 0.000 1.137 642 V CB 0.225 31.652 31.823 -0.660 0.000 0.917 642 V HN 0.742 nan 8.190 nan 0.000 0.484 643 P HA 0.060 nan 4.420 nan 0.000 0.269 643 P C -0.337 176.896 177.300 -0.112 0.000 1.217 643 P CA -0.193 62.758 63.100 -0.248 0.000 0.783 643 P CB 0.411 32.024 31.700 -0.145 0.000 0.898 644 D N 0.740 121.134 120.400 -0.010 0.000 2.344 644 D HA 0.085 4.633 4.640 -0.153 0.000 0.244 644 D C -0.198 176.133 176.300 0.052 0.000 1.134 644 D CA 0.087 54.119 54.000 0.053 0.000 0.930 644 D CB 0.136 41.002 40.800 0.109 0.000 1.175 644 D HN 0.110 nan 8.370 nan 0.000 0.437 645 N N 1.924 120.654 118.700 0.050 0.000 2.790 645 N HA 0.313 4.962 4.740 -0.153 0.000 0.256 645 N C -2.330 173.204 175.510 0.041 0.000 1.409 645 N CA -1.740 51.343 53.050 0.055 0.000 0.799 645 N CB 1.244 39.767 38.487 0.060 0.000 1.170 645 N HN 0.114 nan 8.380 nan 0.000 0.507 646 P HA -0.019 nan 4.420 nan 0.000 0.221 646 P C 0.510 177.834 177.300 0.039 0.000 1.145 646 P CA 1.003 64.133 63.100 0.050 0.000 0.795 646 P CB 0.444 32.178 31.700 0.057 0.000 0.775 647 N N -1.008 117.716 118.700 0.040 0.000 2.388 647 N HA 0.004 4.652 4.740 -0.153 0.000 0.176 647 N C 0.699 176.228 175.510 0.031 0.000 1.062 647 N CA 0.108 53.179 53.050 0.035 0.000 0.895 647 N CB -0.337 38.173 38.487 0.038 0.000 1.018 647 N HN 0.298 nan 8.380 nan 0.000 0.456 648 R N 2.453 122.972 120.500 0.031 0.000 2.638 648 R HA -0.008 4.241 4.340 -0.153 0.000 0.268 648 R C 0.188 176.502 176.300 0.024 0.000 1.006 648 R CA -0.121 55.997 56.100 0.030 0.000 1.088 648 R CB 0.257 30.574 30.300 0.028 0.000 0.950 648 R HN 0.037 nan 8.270 nan 0.000 0.419 649 K N 2.597 123.015 120.400 0.031 0.000 2.326 649 K HA 0.139 4.367 4.320 -0.153 0.000 0.275 649 K C -0.765 175.860 176.600 0.042 0.000 1.018 649 K CA -0.655 55.652 56.287 0.033 0.000 0.962 649 K CB 0.894 33.413 32.500 0.032 0.000 0.953 649 K HN 0.372 nan 8.250 nan 0.000 0.475 650 K N 2.740 123.167 120.400 0.044 0.000 2.258 650 K HA 0.127 4.356 4.320 -0.153 0.000 0.284 650 K C -0.482 176.172 176.600 0.091 0.000 1.051 650 K CA -0.429 55.896 56.287 0.063 0.000 0.923 650 K CB 1.305 33.831 32.500 0.043 0.000 1.046 650 K HN 0.867 nan 8.250 nan 0.000 0.474 651 T N -1.242 113.389 114.554 0.129 0.000 2.963 651 T HA 0.312 4.570 4.350 -0.153 0.000 0.343 651 T C 0.173 174.990 174.700 0.194 0.000 1.146 651 T CA -0.847 61.338 62.100 0.141 0.000 1.016 651 T CB 0.346 69.269 68.868 0.093 0.000 1.046 651 T HN 0.106 nan 8.240 nan 0.000 0.496 652 V N 3.111 123.131 119.914 0.176 0.000 2.637 652 V HA 0.470 4.498 4.120 -0.153 0.000 0.296 652 V C 1.361 177.588 176.094 0.222 0.000 1.046 652 V CA -0.715 61.685 62.300 0.167 0.000 1.066 652 V CB 0.173 32.063 31.823 0.111 0.000 0.968 652 V HN 1.158 nan 8.190 nan 0.000 0.483 653 A N 5.223 128.169 122.820 0.210 0.000 2.580 653 A HA 0.271 4.499 4.320 -0.153 0.000 0.244 653 A C 1.139 178.820 177.584 0.161 0.000 1.045 653 A CA 0.323 52.499 52.037 0.233 0.000 0.761 653 A CB -0.761 18.314 19.000 0.125 0.000 0.962 653 A HN 1.286 nan 8.150 nan 0.000 0.512 654 L N -0.198 121.115 121.223 0.150 0.000 4.988 654 L HA -0.341 3.907 4.340 -0.153 0.000 0.439 654 L C 2.078 178.820 176.870 -0.213 0.000 1.080 654 L CA 1.411 56.130 54.840 -0.203 0.000 1.018 654 L CB -1.338 40.692 42.059 -0.047 0.000 1.945 654 L HN 0.950 nan 8.230 nan 0.000 0.782 655 R N 1.256 121.764 120.500 0.013 0.000 2.105 655 R HA -0.189 4.059 4.340 -0.153 0.000 0.239 655 R C 2.263 178.596 176.300 0.055 0.000 1.135 655 R CA 2.368 58.506 56.100 0.064 0.000 0.967 655 R CB -0.271 30.106 30.300 0.128 0.000 0.861 655 R HN 0.768 nan 8.270 nan 0.000 0.442 656 W N -0.298 121.083 121.300 0.134 0.000 2.342 656 W HA -0.217 4.357 4.660 -0.144 0.000 0.297 656 W C 1.509 178.101 176.519 0.121 0.000 1.213 656 W CA 0.335 57.740 57.345 0.101 0.000 1.251 656 W CB -1.188 28.324 29.460 0.086 0.000 1.136 656 W HN 0.078 nan 8.180 nan 0.000 0.526 657 F N 2.763 122.224 119.950 -0.815 0.000 2.206 657 F HA 0.156 4.586 4.527 -0.162 0.000 0.298 657 F C 2.591 178.207 175.800 -0.308 0.000 1.090 657 F CA 2.272 59.837 58.000 -0.726 0.000 1.323 657 F CB -0.783 37.567 39.000 -1.083 0.000 1.028 657 F HN -0.108 nan 8.300 nan 0.000 0.492 658 A N 0.060 122.751 122.820 -0.216 0.000 1.933 658 A HA -0.169 4.059 4.320 -0.153 0.000 0.218 658 A C 1.948 179.440 177.584 -0.153 0.000 1.175 658 A CA 1.789 53.779 52.037 -0.079 0.000 0.628 658 A CB -0.743 18.371 19.000 0.191 0.000 0.814 658 A HN 0.563 nan 8.150 nan 0.000 0.444 659 E N -1.171 118.974 120.200 -0.092 0.000 2.465 659 E HA 0.291 4.549 4.350 -0.153 0.000 0.191 659 E C 0.841 177.396 176.600 -0.076 0.000 1.053 659 E CA 0.134 56.502 56.400 -0.053 0.000 0.869 659 E CB -0.090 29.621 29.700 0.018 0.000 0.977 659 E HN 0.679 nan 8.360 nan 0.000 0.483 660 G N 2.942 111.647 108.800 -0.159 0.000 2.273 660 G HA2 -0.344 3.524 3.960 -0.153 0.000 0.280 660 G HA3 -0.344 3.524 3.960 -0.153 0.000 0.280 660 G C 0.146 175.056 174.900 0.017 0.000 1.047 660 G CA 1.011 46.038 45.100 -0.121 0.000 0.869 660 G HN 0.364 nan 8.290 nan 0.000 0.502 661 R N -1.565 119.007 120.500 0.120 0.000 2.960 661 R HA 0.741 4.989 4.340 -0.153 0.000 0.249 661 R C -0.425 176.020 176.300 0.241 0.000 1.192 661 R CA -1.106 55.080 56.100 0.143 0.000 1.035 661 R CB 0.992 31.358 30.300 0.110 0.000 1.234 661 R HN 0.060 nan 8.270 nan 0.000 0.493 662 E N 1.902 122.169 120.200 0.112 0.000 2.452 662 E HA -0.037 4.221 4.350 -0.153 0.000 0.261 662 E C -0.491 176.033 176.600 -0.126 0.000 0.987 662 E CA 0.089 56.492 56.400 0.005 0.000 0.926 662 E CB 0.511 30.177 29.700 -0.058 0.000 0.934 662 E HN 0.233 nan 8.360 nan 0.000 0.452 663 K N 3.322 123.393 120.400 -0.548 0.000 2.472 663 K HA -0.098 4.130 4.320 -0.153 0.000 0.280 663 K C -0.443 175.722 176.600 -0.725 0.000 1.028 663 K CA 0.329 55.765 56.287 -1.418 0.000 1.045 663 K CB 0.338 31.887 32.500 -1.585 0.000 0.902 663 K HN 0.586 nan 8.250 nan 0.000 0.478 664 D N 1.277 121.319 120.400 -0.597 0.000 2.527 664 D HA -0.010 4.538 4.640 -0.153 0.000 0.224 664 D C 0.390 176.560 176.300 -0.217 0.000 1.217 664 D CA -0.313 53.526 54.000 -0.269 0.000 0.819 664 D CB 0.009 40.755 40.800 -0.090 0.000 1.061 664 D HN 0.482 nan 8.370 nan 0.000 0.515 665 T N -2.710 111.668 114.554 -0.294 0.000 2.810 665 T HA 0.469 4.727 4.350 -0.153 0.000 0.277 665 T C -1.961 172.515 174.700 -0.375 0.000 0.973 665 T CA -1.442 60.483 62.100 -0.293 0.000 0.949 665 T CB 1.621 70.359 68.868 -0.217 0.000 1.075 665 T HN -0.329 nan 8.240 nan 0.000 0.537 666 P HA 0.214 nan 4.420 nan 0.000 0.249 666 P C -0.048 177.170 177.300 -0.137 0.000 1.229 666 P CA -0.064 62.817 63.100 -0.365 0.000 0.788 666 P CB -0.074 31.393 31.700 -0.387 0.000 1.072 667 D N -1.075 119.239 120.400 -0.143 0.000 2.443 667 D HA -0.107 4.441 4.640 -0.153 0.000 0.234 667 D C 0.323 176.718 176.300 0.158 0.000 1.172 667 D CA 0.131 54.273 54.000 0.235 0.000 0.878 667 D CB 0.372 41.396 40.800 0.372 0.000 1.204 667 D HN 0.008 nan 8.370 nan 0.000 0.453 668 W N 1.771 122.894 121.300 -0.294 0.000 3.077 668 W HA 0.312 4.880 4.660 -0.153 0.000 0.245 668 W C 0.975 176.956 176.519 -0.897 0.000 1.316 668 W CA 0.031 57.051 57.345 -0.542 0.000 1.537 668 W CB -0.487 28.575 29.460 -0.663 0.000 1.131 668 W HN 0.383 nan 8.180 nan 0.000 0.695 669 G N -0.988 107.078 108.800 -1.223 0.000 2.600 669 G HA2 0.445 4.313 3.960 -0.153 0.000 0.293 669 G HA3 0.445 4.313 3.960 -0.153 0.000 0.293 669 G C -3.021 171.086 174.900 -1.321 0.000 1.408 669 G CA -1.133 42.877 45.100 -1.817 0.000 0.782 669 G HN -0.437 nan 8.290 nan 0.000 0.482 670 P HA 0.255 nan 4.420 nan 0.000 0.274 670 P C -0.404 176.595 177.300 -0.503 0.000 1.237 670 P CA -0.277 62.350 63.100 -0.788 0.000 0.793 670 P CB 1.021 32.600 31.700 -0.202 0.000 0.977 671 R N 0.887 121.188 120.500 -0.332 0.000 2.594 671 R HA 0.179 4.427 4.340 -0.153 0.000 0.272 671 R C 1.861 178.064 176.300 -0.162 0.000 1.074 671 R CA -0.529 55.442 56.100 -0.216 0.000 1.105 671 R CB 0.122 30.345 30.300 -0.128 0.000 1.008 671 R HN 0.473 nan 8.270 nan 0.000 0.472 672 L N 1.979 123.112 121.223 -0.150 0.000 2.051 672 L HA -0.329 3.919 4.340 -0.153 0.000 0.214 672 L C 1.827 178.647 176.870 -0.083 0.000 1.076 672 L CA 2.247 57.015 54.840 -0.120 0.000 0.758 672 L CB -0.762 41.228 42.059 -0.116 0.000 0.890 672 L HN 0.753 nan 8.230 nan 0.000 0.433 673 N N -0.819 117.839 118.700 -0.070 0.000 2.520 673 N HA -0.180 4.469 4.740 -0.153 0.000 0.185 673 N C 1.067 176.557 175.510 -0.033 0.000 1.068 673 N CA 1.137 54.160 53.050 -0.045 0.000 0.911 673 N CB -0.430 38.036 38.487 -0.034 0.000 0.961 673 N HN 0.379 nan 8.380 nan 0.000 0.446 674 N N -0.986 117.689 118.700 -0.042 0.000 2.268 674 N HA 0.125 4.773 4.740 -0.153 0.000 0.204 674 N C -0.681 174.821 175.510 -0.013 0.000 1.124 674 N CA -0.059 52.978 53.050 -0.022 0.000 0.838 674 N CB 0.354 38.832 38.487 -0.015 0.000 0.994 674 N HN 0.336 nan 8.380 nan 0.000 0.489 675 Q N -0.332 119.454 119.800 -0.024 0.000 2.495 675 Q HA 0.477 4.725 4.340 -0.153 0.000 0.287 675 Q C -1.256 174.740 176.000 -0.008 0.000 1.078 675 Q CA -0.875 54.925 55.803 -0.006 0.000 0.793 675 Q CB 2.948 31.673 28.738 -0.022 0.000 1.459 675 Q HN -0.121 nan 8.270 nan 0.000 0.422 676 V N 1.255 121.175 119.914 0.009 0.000 2.311 676 V HA 0.122 4.150 4.120 -0.153 0.000 0.275 676 V C -0.310 175.784 176.094 0.000 0.000 1.022 676 V CA -0.389 61.912 62.300 0.003 0.000 0.830 676 V CB 0.772 32.603 31.823 0.012 0.000 1.012 676 V HN 1.035 nan 8.190 nan 0.000 0.452 677 C N 5.882 125.172 119.300 -0.017 0.000 4.354 677 C HA -0.136 4.232 4.460 -0.153 0.000 0.307 677 C C 1.396 176.369 174.990 -0.029 0.000 1.318 677 C CA 0.570 59.573 59.018 -0.024 0.000 2.060 677 C CB -2.238 25.494 27.740 -0.014 0.000 1.283 677 C HN 1.146 nan 8.230 nan 0.000 0.723 678 R N -1.608 118.862 120.500 -0.050 0.000 3.358 678 R HA -0.245 4.003 4.340 -0.153 0.000 0.248 678 R C -0.304 175.972 176.300 -0.039 0.000 0.981 678 R CA 1.539 57.590 56.100 -0.081 0.000 0.662 678 R CB -1.578 28.641 30.300 -0.135 0.000 1.037 678 R HN 0.797 nan 8.270 nan 0.000 0.460 679 K N 0.160 120.589 120.400 0.047 0.000 2.385 679 K HA 0.659 4.887 4.320 -0.153 0.000 0.248 679 K C 0.372 177.121 176.600 0.248 0.000 0.955 679 K CA -0.298 56.091 56.287 0.170 0.000 0.816 679 K CB 2.210 34.782 32.500 0.120 0.000 1.250 679 K HN 0.339 nan 8.250 nan 0.000 0.434 680 G N 0.885 109.949 108.800 0.441 0.000 2.814 680 G HA2 -0.221 3.647 3.960 -0.153 0.000 0.677 680 G HA3 -0.221 3.647 3.960 -0.153 0.000 0.677 680 G C -0.535 174.587 174.900 0.369 0.000 1.429 680 G CA -0.932 44.420 45.100 0.420 0.000 0.868 680 G HN 0.414 nan 8.290 nan 0.000 0.553 681 L N 0.365 121.701 121.223 0.190 0.000 2.476 681 L HA 0.266 4.514 4.340 -0.153 0.000 0.255 681 L C 2.235 179.120 176.870 0.025 0.000 1.218 681 L CA 0.245 55.070 54.840 -0.026 0.000 0.819 681 L CB 0.636 42.565 42.059 -0.216 0.000 1.119 681 L HN 0.887 nan 8.230 nan 0.000 0.485 682 Q N 0.426 120.220 119.800 -0.011 0.000 2.439 682 Q HA -0.095 4.153 4.340 -0.153 0.000 0.211 682 Q C 0.561 176.571 176.000 0.017 0.000 0.978 682 Q CA 0.850 56.673 55.803 0.033 0.000 0.897 682 Q CB -0.003 28.803 28.738 0.114 0.000 0.956 682 Q HN 0.840 nan 8.270 nan 0.000 0.483 683 T N -2.882 111.679 114.554 0.012 0.000 2.802 683 T HA 0.043 4.302 4.350 -0.153 0.000 0.305 683 T C 1.071 175.780 174.700 0.015 0.000 1.053 683 T CA 0.116 62.228 62.100 0.021 0.000 1.058 683 T CB 1.085 69.975 68.868 0.037 0.000 0.988 683 T HN 0.027 nan 8.240 nan 0.000 0.539 684 T N 1.474 116.030 114.554 0.003 0.000 2.665 684 T HA -0.155 4.103 4.350 -0.153 0.000 0.268 684 T C 2.196 176.883 174.700 -0.021 0.000 1.035 684 T CA 2.283 64.378 62.100 -0.008 0.000 1.151 684 T CB -0.951 67.908 68.868 -0.016 0.000 0.862 684 T HN 0.993 nan 8.240 nan 0.000 0.438 685 T N -1.313 113.207 114.554 -0.057 0.000 3.113 685 T HA 0.334 4.592 4.350 -0.153 0.000 0.256 685 T C 1.812 176.530 174.700 0.030 0.000 1.131 685 T CA 0.952 63.020 62.100 -0.053 0.000 1.074 685 T CB -0.254 68.513 68.868 -0.169 0.000 0.944 685 T HN 0.571 nan 8.240 nan 0.000 0.516 686 G N 1.249 110.082 108.800 0.054 0.000 2.184 686 G HA2 -0.267 3.602 3.960 -0.153 0.000 0.264 686 G HA3 -0.267 3.602 3.960 -0.153 0.000 0.264 686 G C -0.017 175.001 174.900 0.197 0.000 0.975 686 G CA 0.558 45.726 45.100 0.114 0.000 0.642 686 G HN 0.708 nan 8.290 nan 0.000 0.536 687 K N -0.608 119.894 120.400 0.171 0.000 2.258 687 K HA 0.678 4.907 4.320 -0.153 0.000 0.236 687 K C 0.118 176.853 176.600 0.225 0.000 1.008 687 K CA -1.068 55.378 56.287 0.265 0.000 0.869 687 K CB 2.340 34.986 32.500 0.243 0.000 1.171 687 K HN -0.014 nan 8.250 nan 0.000 0.447 688 V N 2.610 122.697 119.914 0.288 0.000 2.446 688 V HA -0.022 4.007 4.120 -0.153 0.000 0.276 688 V C -0.113 176.115 176.094 0.222 0.000 1.030 688 V CA 0.347 62.761 62.300 0.190 0.000 1.033 688 V CB -0.081 31.861 31.823 0.199 0.000 0.993 688 V HN 0.613 nan 8.190 nan 0.000 0.477 689 E N 5.121 125.398 120.200 0.128 0.000 1.993 689 E HA 0.206 4.464 4.350 -0.153 0.000 0.271 689 E C 0.001 176.662 176.600 0.101 0.000 1.008 689 E CA -0.241 56.302 56.400 0.238 0.000 0.814 689 E CB 0.485 30.311 29.700 0.210 0.000 1.098 689 E HN 0.618 nan 8.360 nan 0.000 0.407 690 F N 1.406 121.390 119.950 0.055 0.000 2.408 690 F HA -0.022 4.410 4.527 -0.158 0.000 0.300 690 F C 1.018 176.840 175.800 0.037 0.000 1.090 690 F CA 0.766 58.713 58.000 -0.088 0.000 1.427 690 F CB 0.160 39.028 39.000 -0.220 0.000 1.070 690 F HN 0.340 nan 8.300 nan 0.000 0.549 691 I N 0.330 121.062 120.570 0.270 0.000 2.495 691 I HA 0.320 4.398 4.170 -0.153 0.000 0.277 691 I C -0.159 176.107 176.117 0.248 0.000 1.045 691 I CA -0.873 60.561 61.300 0.222 0.000 1.135 691 I CB 0.925 39.035 38.000 0.184 0.000 1.241 691 I HN -0.191 nan 8.210 nan 0.000 0.469 692 A N 3.891 126.815 122.820 0.173 0.000 2.492 692 A HA 0.251 4.479 4.320 -0.153 0.000 0.254 692 A C 1.464 179.140 177.584 0.153 0.000 1.091 692 A CA 0.226 52.357 52.037 0.156 0.000 0.768 692 A CB 0.137 19.217 19.000 0.133 0.000 1.028 692 A HN 0.843 nan 8.150 nan 0.000 0.498 693 T N 0.332 114.968 114.554 0.138 0.000 2.857 693 T HA -0.165 4.093 4.350 -0.153 0.000 0.266 693 T C 1.945 176.709 174.700 0.107 0.000 1.048 693 T CA 1.535 63.704 62.100 0.114 0.000 1.139 693 T CB -0.705 68.198 68.868 0.059 0.000 0.874 693 T HN 0.973 nan 8.240 nan 0.000 0.455 694 S N 2.711 118.477 115.700 0.110 0.000 2.353 694 S HA -0.028 4.350 4.470 -0.153 0.000 0.222 694 S C 2.108 176.759 174.600 0.086 0.000 1.035 694 S CA 1.106 59.372 58.200 0.110 0.000 1.025 694 S CB -1.097 62.209 63.200 0.177 0.000 0.902 694 S HN 0.483 nan 8.310 nan 0.000 0.440 695 L N 1.379 122.622 121.223 0.033 0.000 2.093 695 L HA -0.024 4.225 4.340 -0.153 0.000 0.208 695 L C 2.930 179.894 176.870 0.156 0.000 1.085 695 L CA 1.510 56.373 54.840 0.039 0.000 0.755 695 L CB -0.485 41.546 42.059 -0.047 0.000 0.904 695 L HN 0.370 nan 8.230 nan 0.000 0.435 696 K N 0.584 121.061 120.400 0.129 0.000 2.097 696 K HA -0.177 4.051 4.320 -0.153 0.000 0.206 696 K C 1.722 178.400 176.600 0.131 0.000 1.049 696 K CA 1.580 57.943 56.287 0.126 0.000 0.933 696 K CB -0.032 32.541 32.500 0.122 0.000 0.717 696 K HN 0.432 nan 8.250 nan 0.000 0.442 697 N N -0.433 118.352 118.700 0.141 0.000 2.106 697 N HA -0.152 4.496 4.740 -0.153 0.000 0.188 697 N C 1.692 177.315 175.510 0.189 0.000 1.029 697 N CA 0.903 54.037 53.050 0.139 0.000 0.848 697 N CB -0.165 38.399 38.487 0.129 0.000 1.007 697 N HN 0.070 nan 8.380 nan 0.000 0.423 698 F N 2.744 122.709 119.950 0.025 0.000 2.095 698 F HA -0.208 4.228 4.527 -0.153 0.000 0.298 698 F C 2.377 178.236 175.800 0.099 0.000 1.104 698 F CA 1.626 59.632 58.000 0.009 0.000 1.232 698 F CB -0.362 38.592 39.000 -0.077 0.000 0.987 698 F HN 0.140 nan 8.300 nan 0.000 0.475 699 E N -0.602 119.670 120.200 0.119 0.000 2.152 699 E HA -0.199 4.059 4.350 -0.153 0.000 0.192 699 E C 1.739 178.338 176.600 -0.001 0.000 0.983 699 E CA 1.481 57.890 56.400 0.015 0.000 0.818 699 E CB -0.768 28.980 29.700 0.081 0.000 0.758 699 E HN 0.556 nan 8.360 nan 0.000 0.467 700 E N 0.650 120.873 120.200 0.038 0.000 2.482 700 E HA -0.077 4.182 4.350 -0.153 0.000 0.196 700 E C 1.659 178.262 176.600 0.004 0.000 1.047 700 E CA 0.330 56.743 56.400 0.023 0.000 0.869 700 E CB 0.110 29.836 29.700 0.044 0.000 0.836 700 E HN 0.369 nan 8.360 nan 0.000 0.520 701 Q N -0.940 118.869 119.800 0.015 0.000 2.425 701 Q HA 0.063 4.311 4.340 -0.153 0.000 0.204 701 Q C 1.095 177.015 176.000 -0.134 0.000 0.933 701 Q CA 0.508 56.321 55.803 0.017 0.000 0.939 701 Q CB 0.869 29.700 28.738 0.154 0.000 1.044 701 Q HN 0.387 nan 8.270 nan 0.000 0.513 702 G N -0.198 108.483 108.800 -0.198 0.000 2.284 702 G HA2 -0.241 3.627 3.960 -0.153 0.000 0.201 702 G HA3 -0.241 3.627 3.960 -0.153 0.000 0.201 702 G C -0.299 174.323 174.900 -0.464 0.000 0.998 702 G CA -0.581 44.316 45.100 -0.338 0.000 0.651 702 G HN 0.304 nan 8.290 nan 0.000 0.489 703 Y N 2.992 122.978 120.300 -0.522 0.000 2.532 703 Y HA 0.420 4.878 4.550 -0.153 0.000 0.337 703 Y C 1.087 176.791 175.900 -0.326 0.000 1.274 703 Y CA -0.809 56.843 58.100 -0.747 0.000 1.817 703 Y CB -0.164 37.069 38.460 -2.045 0.000 1.769 703 Y HN 0.069 nan 8.280 nan 0.000 0.447 704 I N 2.531 123.131 120.570 0.050 0.000 2.533 704 I HA 0.039 4.117 4.170 -0.153 0.000 0.284 704 I C 0.143 176.430 176.117 0.283 0.000 1.109 704 I CA 0.043 61.420 61.300 0.129 0.000 1.412 704 I CB 0.692 38.730 38.000 0.062 0.000 1.396 704 I HN 0.456 nan 8.210 nan 0.000 0.543 705 D N 5.186 125.744 120.400 0.264 0.000 2.328 705 D HA 0.066 4.614 4.640 -0.153 0.000 0.243 705 D C 0.799 177.217 176.300 0.197 0.000 1.324 705 D CA -0.359 53.806 54.000 0.276 0.000 0.966 705 D CB 0.799 41.877 40.800 0.463 0.000 1.324 705 D HN 0.658 nan 8.370 nan 0.000 0.549 706 E N 1.701 121.987 120.200 0.143 0.000 2.171 706 E HA -0.256 4.002 4.350 -0.153 0.000 0.197 706 E C 0.260 176.838 176.600 -0.036 0.000 0.997 706 E CA 1.267 57.694 56.400 0.045 0.000 0.810 706 E CB 0.121 29.825 29.700 0.007 0.000 0.738 706 E HN 0.523 nan 8.360 nan 0.000 0.467 707 H N -0.854 118.287 119.070 0.119 0.000 2.533 707 H HA 0.236 4.700 4.556 -0.153 0.000 0.271 707 H C 0.407 175.830 175.328 0.158 0.000 1.000 707 H CA 0.405 56.543 56.048 0.151 0.000 1.149 707 H CB 0.354 30.236 29.762 0.201 0.000 1.375 707 H HN -0.090 nan 8.280 nan 0.000 0.582 708 R N 1.354 121.985 120.500 0.218 0.000 2.638 708 R HA 0.150 4.398 4.340 -0.153 0.000 0.269 708 R C -3.015 173.380 176.300 0.159 0.000 1.393 708 R CA -1.564 54.655 56.100 0.198 0.000 1.531 708 R CB 0.536 30.977 30.300 0.234 0.000 1.327 708 R HN 0.114 nan 8.270 nan 0.000 0.709 709 P HA 0.006 nan 4.420 nan 0.000 0.269 709 P C 0.586 177.945 177.300 0.099 0.000 1.215 709 P CA 0.210 63.366 63.100 0.094 0.000 0.780 709 P CB 1.307 33.036 31.700 0.048 0.000 0.898 710 S N 1.894 117.650 115.700 0.095 0.000 2.447 710 S HA -0.089 4.289 4.470 -0.153 0.000 0.233 710 S C 1.087 175.756 174.600 0.114 0.000 1.006 710 S CA 0.475 58.733 58.200 0.097 0.000 0.957 710 S CB -0.468 62.794 63.200 0.104 0.000 0.773 710 S HN 0.621 nan 8.310 nan 0.000 0.507 711 M N 2.546 122.213 119.600 0.112 0.000 2.149 711 M HA 0.310 4.698 4.480 -0.153 0.000 0.342 711 M C -0.555 175.867 176.300 0.204 0.000 1.068 711 M CA -0.745 54.649 55.300 0.157 0.000 0.991 711 M CB 0.956 33.625 32.600 0.115 0.000 1.596 711 M HN 0.285 nan 8.290 nan 0.000 0.439 712 H N 4.661 123.842 119.070 0.185 0.000 3.248 712 H HA 0.182 4.646 4.556 -0.153 0.000 0.258 712 H C -0.811 174.843 175.328 0.545 0.000 0.923 712 H CA 1.150 57.360 56.048 0.271 0.000 1.416 712 H CB -0.019 29.820 29.762 0.128 0.000 1.523 712 H HN 0.768 nan 8.280 nan 0.000 0.528 713 T N 1.464 116.139 114.554 0.202 0.000 2.742 713 T HA 0.182 4.440 4.350 -0.153 0.000 0.282 713 T C -0.598 174.304 174.700 0.337 0.000 1.025 713 T CA -1.010 61.105 62.100 0.024 0.000 1.020 713 T CB 0.582 69.152 68.868 -0.497 0.000 1.317 713 T HN 0.443 nan 8.240 nan 0.000 0.538 714 Y N 1.701 122.031 120.300 0.050 0.000 2.714 714 Y HA 0.518 4.975 4.550 -0.154 0.000 0.333 714 Y C -0.540 175.476 175.900 0.193 0.000 1.220 714 Y CA -1.278 56.915 58.100 0.155 0.000 1.513 714 Y CB -0.577 37.803 38.460 -0.133 0.000 1.435 714 Y HN 0.465 nan 8.280 nan 0.000 0.489 715 V N 8.349 128.236 119.914 -0.044 0.000 2.405 715 V HA 0.193 4.222 4.120 -0.153 0.000 0.264 715 V C -1.991 173.945 176.094 -0.264 0.000 1.048 715 V CA -1.831 60.392 62.300 -0.127 0.000 0.966 715 V CB 0.416 32.238 31.823 -0.003 0.000 1.015 715 V HN 0.622 nan 8.190 nan 0.000 0.477 716 P HA 0.153 nan 4.420 nan 0.000 0.267 716 P C -0.065 177.180 177.300 -0.093 0.000 1.205 716 P CA 0.085 62.870 63.100 -0.525 0.000 0.765 716 P CB 0.503 31.628 31.700 -0.957 0.000 0.828 717 A N 4.971 127.813 122.820 0.038 0.000 2.546 717 A HA -0.011 4.217 4.320 -0.153 0.000 0.243 717 A C 1.368 179.021 177.584 0.114 0.000 1.063 717 A CA -0.361 51.693 52.037 0.028 0.000 0.757 717 A CB -0.329 18.644 19.000 -0.045 0.000 0.991 717 A HN 0.837 nan 8.150 nan 0.000 0.503 718 W N 1.428 122.815 121.300 0.144 0.000 2.465 718 W HA 0.034 4.603 4.660 -0.152 0.000 0.268 718 W C 0.320 176.890 176.519 0.085 0.000 1.242 718 W CA 0.803 58.207 57.345 0.098 0.000 1.248 718 W CB -0.177 29.250 29.460 -0.055 0.000 1.118 718 W HN 0.746 nan 8.180 nan 0.000 0.587 719 E N 2.325 122.552 120.200 0.045 0.000 3.167 719 E HA 0.192 4.450 4.350 -0.153 0.000 0.212 719 E C -0.562 176.028 176.600 -0.017 0.000 1.143 719 E CA -0.185 56.264 56.400 0.083 0.000 1.002 719 E CB 0.273 29.981 29.700 0.013 0.000 1.315 719 E HN 0.050 nan 8.360 nan 0.000 0.422 720 S N 1.017 116.755 115.700 0.063 0.000 2.638 720 S HA 0.256 4.634 4.470 -0.153 0.000 0.302 720 S C 0.917 175.532 174.600 0.025 0.000 1.096 720 S CA -0.795 57.426 58.200 0.034 0.000 0.953 720 S CB 1.689 64.955 63.200 0.110 0.000 1.107 720 S HN 0.386 nan 8.310 nan 0.000 0.503 721 Q N 0.666 120.453 119.800 -0.021 0.000 2.226 721 Q HA -0.099 4.149 4.340 -0.153 0.000 0.204 721 Q C 1.522 177.475 176.000 -0.078 0.000 0.975 721 Q CA 1.479 57.261 55.803 -0.036 0.000 0.866 721 Q CB -0.324 28.386 28.738 -0.047 0.000 0.915 721 Q HN 0.873 nan 8.270 nan 0.000 0.440 722 K N -1.535 118.760 120.400 -0.175 0.000 2.374 722 K HA 0.101 4.329 4.320 -0.153 0.000 0.202 722 K C 0.719 177.109 176.600 -0.350 0.000 1.040 722 K CA 0.103 56.220 56.287 -0.283 0.000 1.085 722 K CB 0.544 32.813 32.500 -0.385 0.000 0.873 722 K HN 0.121 nan 8.250 nan 0.000 0.539 723 H N 0.019 119.123 119.070 0.057 0.000 2.893 723 H HA 0.195 4.659 4.556 -0.154 0.000 0.270 723 H C -0.329 175.062 175.328 0.106 0.000 1.095 723 H CA -0.138 55.962 56.048 0.086 0.000 1.186 723 H CB 1.247 31.072 29.762 0.105 0.000 1.562 723 H HN 0.122 nan 8.280 nan 0.000 0.536 724 S N 1.454 117.256 115.700 0.171 0.000 2.454 724 S HA 0.292 4.670 4.470 -0.153 0.000 0.306 724 S C -1.805 172.855 174.600 0.100 0.000 1.100 724 S CA -1.515 56.781 58.200 0.160 0.000 1.087 724 S CB 1.802 65.111 63.200 0.181 0.000 1.019 724 S HN -0.136 nan 8.310 nan 0.000 0.480 725 P HA -0.062 nan 4.420 nan 0.000 0.218 725 P C 1.342 178.659 177.300 0.029 0.000 1.148 725 P CA 0.467 63.597 63.100 0.050 0.000 0.822 725 P CB 0.103 31.832 31.700 0.049 0.000 0.784 726 L N -0.255 121.007 121.223 0.064 0.000 2.129 726 L HA -0.170 4.078 4.340 -0.153 0.000 0.212 726 L C 2.303 179.181 176.870 0.013 0.000 1.087 726 L CA 1.696 56.577 54.840 0.069 0.000 0.757 726 L CB -1.860 40.316 42.059 0.195 0.000 0.896 726 L HN -0.057 nan 8.230 nan 0.000 0.434 727 A N -1.378 121.462 122.820 0.033 0.000 2.131 727 A HA -0.135 4.093 4.320 -0.153 0.000 0.220 727 A C 2.353 179.908 177.584 -0.048 0.000 1.158 727 A CA 1.494 53.538 52.037 0.012 0.000 0.665 727 A CB -0.674 18.331 19.000 0.009 0.000 0.795 727 A HN 0.254 nan 8.150 nan 0.000 0.460 728 V N -0.308 119.560 119.914 -0.077 0.000 2.407 728 V HA -0.246 3.782 4.120 -0.153 0.000 0.248 728 V C 2.371 178.372 176.094 -0.156 0.000 1.055 728 V CA 2.397 64.642 62.300 -0.092 0.000 1.049 728 V CB -0.513 31.264 31.823 -0.077 0.000 0.662 728 V HN 0.576 nan 8.190 nan 0.000 0.455 729 K N -1.289 118.919 120.400 -0.320 0.000 2.202 729 K HA 0.075 4.304 4.320 -0.153 0.000 0.201 729 K C -0.076 176.222 176.600 -0.503 0.000 1.051 729 K CA 0.525 56.500 56.287 -0.519 0.000 0.977 729 K CB 0.250 32.177 32.500 -0.955 0.000 0.792 729 K HN 0.455 nan 8.250 nan 0.000 0.469 730 Y N 1.135 121.410 120.300 -0.040 0.000 2.863 730 Y HA 0.228 4.686 4.550 -0.153 0.000 0.348 730 Y C -2.090 173.772 175.900 -0.064 0.000 1.028 730 Y CA -3.225 54.820 58.100 -0.091 0.000 1.213 730 Y CB 0.662 39.061 38.460 -0.102 0.000 1.120 730 Y HN 0.012 nan 8.280 nan 0.000 0.598 731 P HA -0.023 nan 4.420 nan 0.000 0.242 731 P C -0.148 177.157 177.300 0.008 0.000 1.197 731 P CA 0.782 63.889 63.100 0.012 0.000 0.765 731 P CB 0.737 32.434 31.700 -0.006 0.000 0.936 732 L N 0.024 121.254 121.223 0.012 0.000 2.295 732 L HA 0.557 4.805 4.340 -0.153 0.000 0.285 732 L C 0.938 177.802 176.870 -0.010 0.000 1.035 732 L CA -0.910 53.927 54.840 -0.006 0.000 0.806 732 L CB 1.646 43.693 42.059 -0.019 0.000 1.214 732 L HN -0.137 nan 8.230 nan 0.000 0.426 733 G N 3.839 112.632 108.800 -0.012 0.000 2.325 733 G HA2 0.530 4.398 3.960 -0.153 0.000 0.298 733 G HA3 0.530 4.398 3.960 -0.153 0.000 0.298 733 G C -0.709 174.180 174.900 -0.018 0.000 1.134 733 G CA -0.423 44.666 45.100 -0.017 0.000 0.876 733 G HN 0.566 nan 8.290 nan 0.000 0.452 734 M N 3.643 123.223 119.600 -0.032 0.000 2.383 734 M HA 0.693 5.081 4.480 -0.153 0.000 0.325 734 M C -1.050 175.224 176.300 -0.042 0.000 1.092 734 M CA -1.013 54.262 55.300 -0.041 0.000 0.961 734 M CB 1.844 34.405 32.600 -0.065 0.000 1.672 734 M HN 0.482 nan 8.290 nan 0.000 0.438 735 L N 2.582 123.777 121.223 -0.046 0.000 2.354 735 L HA 0.871 5.119 4.340 -0.153 0.000 0.269 735 L C -0.876 175.908 176.870 -0.144 0.000 1.005 735 L CA -0.599 54.217 54.840 -0.040 0.000 0.819 735 L CB 2.162 44.243 42.059 0.037 0.000 1.311 735 L HN 0.780 nan 8.230 nan 0.000 0.423 736 S N 0.670 116.317 115.700 -0.088 0.000 2.216 736 S HA 0.548 4.926 4.470 -0.153 0.000 0.156 736 S C -2.661 171.984 174.600 0.075 0.000 1.665 736 S CA -1.044 57.098 58.200 -0.097 0.000 1.262 736 S CB 0.428 63.602 63.200 -0.044 0.000 1.207 736 S HN 0.532 nan 8.310 nan 0.000 0.427 737 P HA 0.176 nan 4.420 nan 0.000 0.288 737 P C -0.130 177.452 177.300 0.470 0.000 1.291 737 P CA -0.365 62.933 63.100 0.331 0.000 0.766 737 P CB 0.244 32.172 31.700 0.379 0.000 1.242 738 H N 0.192 119.314 119.070 0.087 0.000 2.652 738 H HA 0.128 4.593 4.556 -0.152 0.000 0.349 738 H C -1.670 173.419 175.328 -0.399 0.000 1.099 738 H CA -1.838 54.151 56.048 -0.099 0.000 1.417 738 H CB -0.200 29.430 29.762 -0.219 0.000 1.457 738 H HN 0.340 nan 8.280 nan 0.000 0.568 739 P HA -0.064 nan 4.420 nan 0.000 0.264 739 P C 0.533 177.488 177.300 -0.575 0.000 1.193 739 P CA -0.050 62.760 63.100 -0.483 0.000 0.763 739 P CB 1.156 32.878 31.700 0.036 0.000 0.810 740 R N 3.963 123.951 120.500 -0.854 0.000 2.081 740 R HA -0.061 4.188 4.340 -0.153 0.000 0.235 740 R C 0.994 176.881 176.300 -0.688 0.000 1.131 740 R CA 1.795 57.432 56.100 -0.772 0.000 0.960 740 R CB -0.966 28.750 30.300 -0.972 0.000 0.856 740 R HN 0.432 nan 8.270 nan 0.000 0.436 741 F N -0.127 119.797 119.950 -0.044 0.000 2.730 741 F HA 0.446 4.882 4.527 -0.152 0.000 0.295 741 F C -0.001 175.814 175.800 0.025 0.000 1.143 741 F CA -0.222 57.766 58.000 -0.020 0.000 1.367 741 F CB 0.495 39.392 39.000 -0.170 0.000 0.970 741 F HN -0.048 nan 8.300 nan 0.000 0.514 742 S N 0.636 116.400 115.700 0.106 0.000 2.558 742 S HA 0.396 4.774 4.470 -0.153 0.000 0.277 742 S C -1.169 173.027 174.600 -0.673 0.000 1.143 742 S CA -0.756 57.331 58.200 -0.189 0.000 0.865 742 S CB 1.093 64.264 63.200 -0.048 0.000 1.102 742 S HN 0.020 nan 8.310 nan 0.000 0.454 743 M N 5.636 124.582 119.600 -1.090 0.000 2.557 743 M HA 0.319 4.707 4.480 -0.153 0.000 0.328 743 M C 0.606 176.653 176.300 -0.423 0.000 1.423 743 M CA 0.959 55.717 55.300 -0.903 0.000 1.418 743 M CB -1.956 30.190 32.600 -0.756 0.000 1.381 743 M HN 0.944 nan 8.290 nan 0.000 0.467 744 H N 0.626 119.516 119.070 -0.300 0.000 1.452 744 H HA -0.272 4.192 4.556 -0.153 0.000 0.090 744 H C 1.207 176.447 175.328 -0.146 0.000 0.836 744 H CA 2.702 58.624 56.048 -0.210 0.000 1.901 744 H CB -1.501 28.149 29.762 -0.186 0.000 2.257 744 H HN 0.630 nan 8.280 nan 0.000 0.961 745 T N 0.171 114.743 114.554 0.029 0.000 3.067 745 T HA 0.180 4.438 4.350 -0.153 0.000 0.261 745 T C 1.344 175.971 174.700 -0.122 0.000 1.110 745 T CA 0.911 62.976 62.100 -0.058 0.000 1.113 745 T CB -0.069 68.750 68.868 -0.081 0.000 0.917 745 T HN 0.258 nan 8.240 nan 0.000 0.499 746 M N 2.152 121.687 119.600 -0.108 0.000 2.775 746 M HA 0.479 4.867 4.480 -0.153 0.000 0.313 746 M C 1.269 177.462 176.300 -0.177 0.000 1.429 746 M CA 0.172 55.381 55.300 -0.153 0.000 1.494 746 M CB 0.259 32.864 32.600 0.008 0.000 1.274 746 M HN 0.562 nan 8.290 nan 0.000 0.491 747 G N 0.972 109.629 108.800 -0.238 0.000 3.768 747 G HA2 -0.150 3.718 3.960 -0.153 0.000 0.214 747 G HA3 -0.150 3.718 3.960 -0.153 0.000 0.214 747 G C -0.280 174.524 174.900 -0.161 0.000 1.058 747 G CA -0.625 44.380 45.100 -0.158 0.000 0.890 747 G HN 0.534 nan 8.290 nan 0.000 0.393 748 D N 0.855 121.215 120.400 -0.068 0.000 2.357 748 D HA 0.499 5.047 4.640 -0.153 0.000 0.242 748 D C 1.418 177.676 176.300 -0.070 0.000 1.153 748 D CA 1.966 56.021 54.000 0.092 0.000 0.918 748 D CB 0.642 41.610 40.800 0.280 0.000 1.181 748 D HN 1.329 nan 8.370 nan 0.000 0.435 749 G N 2.187 110.976 108.800 -0.019 0.000 2.582 749 G HA2 -0.391 3.477 3.960 -0.153 0.000 0.288 749 G HA3 -0.391 3.477 3.960 -0.153 0.000 0.288 749 G C 0.320 175.099 174.900 -0.202 0.000 1.247 749 G CA 0.617 45.647 45.100 -0.116 0.000 0.972 749 G HN 0.881 nan 8.290 nan 0.000 0.557 750 K N -0.872 119.403 120.400 -0.209 0.000 3.281 750 K HA -0.362 3.866 4.320 -0.153 0.000 0.308 750 K C 0.811 177.314 176.600 -0.161 0.000 1.218 750 K CA 1.419 57.563 56.287 -0.238 0.000 0.923 750 K CB -1.345 30.809 32.500 -0.577 0.000 1.222 750 K HN 1.856 nan 8.250 nan 0.000 0.440 751 N N -0.289 118.325 118.700 -0.142 0.000 2.776 751 N HA -0.173 4.475 4.740 -0.153 0.000 0.249 751 N C -0.232 175.198 175.510 -0.134 0.000 1.111 751 N CA 1.063 54.049 53.050 -0.108 0.000 0.711 751 N CB -0.858 37.610 38.487 -0.032 0.000 1.065 751 N HN 0.617 nan 8.380 nan 0.000 0.556 752 S N -1.354 114.219 115.700 -0.211 0.000 2.624 752 S HA 0.282 4.660 4.470 -0.153 0.000 0.263 752 S C 1.363 175.913 174.600 -0.083 0.000 1.287 752 S CA -0.340 57.708 58.200 -0.254 0.000 0.990 752 S CB 0.507 63.534 63.200 -0.289 0.000 0.950 752 S HN 0.172 nan 8.310 nan 0.000 0.561 753 Y N 0.509 120.823 120.300 0.023 0.000 2.242 753 Y HA -0.014 4.444 4.550 -0.154 0.000 0.291 753 Y C 2.396 178.324 175.900 0.046 0.000 1.137 753 Y CA 0.767 58.966 58.100 0.165 0.000 1.181 753 Y CB -1.245 37.277 38.460 0.104 0.000 0.989 753 Y HN 0.499 nan 8.280 nan 0.000 0.527 754 M N 0.122 119.753 119.600 0.051 0.000 2.337 754 M HA -0.210 4.179 4.480 -0.153 0.000 0.261 754 M C 1.434 177.587 176.300 -0.244 0.000 1.067 754 M CA 1.155 56.370 55.300 -0.143 0.000 1.074 754 M CB -0.735 31.724 32.600 -0.235 0.000 1.395 754 M HN 0.169 nan 8.290 nan 0.000 0.431 755 N N -0.932 117.627 118.700 -0.235 0.000 2.573 755 N HA -0.097 4.552 4.740 -0.153 0.000 0.187 755 N C 0.608 175.878 175.510 -0.399 0.000 1.107 755 N CA 0.990 53.891 53.050 -0.248 0.000 0.918 755 N CB -0.060 38.179 38.487 -0.413 0.000 0.966 755 N HN 0.529 nan 8.380 nan 0.000 0.448 756 Y N 0.281 120.572 120.300 -0.016 0.000 2.468 756 Y HA 0.330 4.788 4.550 -0.153 0.000 0.268 756 Y C 0.798 176.636 175.900 -0.102 0.000 1.177 756 Y CA -0.398 57.676 58.100 -0.043 0.000 1.265 756 Y CB 0.307 38.746 38.460 -0.035 0.000 1.103 756 Y HN -0.123 nan 8.280 nan 0.000 0.522 757 I N 1.312 121.825 120.570 -0.096 0.000 2.471 757 I HA -0.030 4.048 4.170 -0.153 0.000 0.286 757 I C 1.131 177.124 176.117 -0.207 0.000 1.079 757 I CA 0.083 61.220 61.300 -0.273 0.000 1.398 757 I CB 1.326 38.912 38.000 -0.691 0.000 1.403 757 I HN 0.241 nan 8.210 nan 0.000 0.530 758 K N 3.165 123.468 120.400 -0.161 0.000 2.044 758 K HA -0.230 3.998 4.320 -0.153 0.000 0.210 758 K C 0.919 177.475 176.600 -0.072 0.000 1.049 758 K CA 1.722 57.958 56.287 -0.085 0.000 0.927 758 K CB -0.085 32.382 32.500 -0.054 0.000 0.713 758 K HN 0.569 nan 8.250 nan 0.000 0.443 759 D N -0.719 119.627 120.400 -0.091 0.000 2.336 759 D HA -0.027 4.521 4.640 -0.153 0.000 0.228 759 D C 1.054 177.424 176.300 0.117 0.000 1.120 759 D CA 0.250 54.288 54.000 0.063 0.000 0.839 759 D CB 0.254 41.211 40.800 0.261 0.000 0.932 759 D HN 0.221 nan 8.370 nan 0.000 0.509 760 H N -0.584 118.378 119.070 -0.180 0.000 2.332 760 H HA 0.439 4.903 4.556 -0.153 0.000 0.316 760 H C 0.132 175.324 175.328 -0.226 0.000 1.069 760 H CA 0.782 56.731 56.048 -0.165 0.000 1.484 760 H CB 0.542 30.160 29.762 -0.241 0.000 1.496 760 H HN -0.177 nan 8.280 nan 0.000 0.623 761 R N -0.283 120.097 120.500 -0.199 0.000 2.837 761 R HA 0.556 4.804 4.340 -0.153 0.000 0.271 761 R C -1.604 174.667 176.300 -0.048 0.000 0.993 761 R CA -1.058 54.939 56.100 -0.171 0.000 0.931 761 R CB 3.076 33.295 30.300 -0.135 0.000 1.206 761 R HN 0.012 nan 8.270 nan 0.000 0.474 762 V N 1.448 121.380 119.914 0.031 0.000 2.407 762 V HA 0.222 4.250 4.120 -0.153 0.000 0.291 762 V C -0.300 175.894 176.094 0.165 0.000 1.018 762 V CA -0.756 61.591 62.300 0.078 0.000 0.842 762 V CB 1.443 33.310 31.823 0.073 0.000 0.996 762 V HN 0.712 nan 8.190 nan 0.000 0.426 763 E N 3.525 123.799 120.200 0.123 0.000 2.324 763 E HA 0.432 4.690 4.350 -0.153 0.000 0.271 763 E C -1.218 175.505 176.600 0.205 0.000 1.028 763 E CA -0.091 56.404 56.400 0.159 0.000 0.890 763 E CB 1.107 30.870 29.700 0.105 0.000 1.004 763 E HN 0.517 nan 8.360 nan 0.000 0.431 764 V N 5.633 125.742 119.914 0.324 0.000 2.488 764 V HA 0.103 4.131 4.120 -0.153 0.000 0.293 764 V C -0.828 175.451 176.094 0.307 0.000 1.027 764 V CA -0.790 61.663 62.300 0.255 0.000 0.862 764 V CB 1.670 33.579 31.823 0.144 0.000 1.008 764 V HN 0.900 nan 8.190 nan 0.000 0.428 765 D N 4.301 124.819 120.400 0.197 0.000 2.699 765 D HA -0.186 4.362 4.640 -0.153 0.000 0.239 765 D C 1.290 177.712 176.300 0.205 0.000 1.136 765 D CA 1.711 55.817 54.000 0.178 0.000 0.668 765 D CB -1.052 39.851 40.800 0.172 0.000 1.060 765 D HN 1.450 nan 8.370 nan 0.000 0.429 766 G N -0.695 108.215 108.800 0.183 0.000 2.199 766 G HA2 -0.364 3.504 3.960 -0.153 0.000 0.254 766 G HA3 -0.364 3.504 3.960 -0.153 0.000 0.254 766 G C -0.032 174.977 174.900 0.182 0.000 0.982 766 G CA 0.464 45.661 45.100 0.162 0.000 0.632 766 G HN 0.564 nan 8.290 nan 0.000 0.529 767 Y N 1.480 121.841 120.300 0.101 0.000 2.376 767 Y HA 0.604 5.062 4.550 -0.153 0.000 0.340 767 Y C 0.102 175.978 175.900 -0.040 0.000 0.965 767 Y CA -1.112 56.962 58.100 -0.044 0.000 1.078 767 Y CB 1.226 39.566 38.460 -0.201 0.000 1.193 767 Y HN 0.029 nan 8.280 nan 0.000 0.452 768 K N 6.716 126.834 120.400 -0.470 0.000 2.250 768 K HA 0.173 4.401 4.320 -0.153 0.000 0.285 768 K C -1.466 175.023 176.600 -0.185 0.000 1.097 768 K CA -0.281 55.877 56.287 -0.215 0.000 0.913 768 K CB 0.301 32.645 32.500 -0.260 0.000 1.179 768 K HN 0.497 nan 8.250 nan 0.000 0.462 769 Y N 1.393 121.766 120.300 0.121 0.000 2.304 769 Y HA 0.047 4.505 4.550 -0.153 0.000 0.327 769 Y C 0.731 176.715 175.900 0.141 0.000 1.209 769 Y CA -0.689 57.532 58.100 0.202 0.000 1.299 769 Y CB 0.514 39.084 38.460 0.182 0.000 1.249 769 Y HN 0.535 nan 8.280 nan 0.000 0.519 770 W N 4.277 125.637 121.300 0.101 0.000 2.150 770 W HA 0.336 4.904 4.660 -0.154 0.000 0.341 770 W C -0.957 175.578 176.519 0.027 0.000 1.276 770 W CA -0.614 56.727 57.345 -0.007 0.000 1.238 770 W CB 0.522 29.967 29.460 -0.025 0.000 1.128 770 W HN 0.415 nan 8.180 nan 0.000 0.581 771 I N 6.013 126.356 120.570 -0.378 0.000 2.428 771 I HA 0.284 4.362 4.170 -0.153 0.000 0.296 771 I C 0.252 176.290 176.117 -0.132 0.000 0.985 771 I CA -0.642 60.523 61.300 -0.225 0.000 1.260 771 I CB 1.605 39.437 38.000 -0.280 0.000 1.389 771 I HN 0.271 nan 8.210 nan 0.000 0.484 772 M N 6.025 125.602 119.600 -0.038 0.000 2.263 772 M HA 0.474 4.862 4.480 -0.153 0.000 0.295 772 M C -1.345 174.936 176.300 -0.032 0.000 1.028 772 M CA -0.501 54.787 55.300 -0.020 0.000 0.921 772 M CB 1.577 34.187 32.600 0.017 0.000 1.601 772 M HN 0.487 nan 8.290 nan 0.000 0.440 773 R N 3.224 123.700 120.500 -0.041 0.000 2.297 773 R HA 0.696 4.944 4.340 -0.153 0.000 0.308 773 R C -1.265 175.026 176.300 -0.015 0.000 1.029 773 R CA -0.683 55.389 56.100 -0.046 0.000 0.929 773 R CB 1.520 31.749 30.300 -0.119 0.000 1.046 773 R HN 0.505 nan 8.270 nan 0.000 0.461 774 V N 2.923 122.835 119.914 -0.003 0.000 2.638 774 V HA 0.166 4.194 4.120 -0.153 0.000 0.306 774 V C -0.077 176.029 176.094 0.020 0.000 1.052 774 V CA -1.175 61.132 62.300 0.011 0.000 0.885 774 V CB 1.856 33.686 31.823 0.011 0.000 0.999 774 V HN 0.767 nan 8.190 nan 0.000 0.424 775 N N 2.477 121.196 118.700 0.031 0.000 2.458 775 N HA -0.031 4.617 4.740 -0.153 0.000 0.258 775 N C 1.534 177.060 175.510 0.027 0.000 1.219 775 N CA 0.767 53.840 53.050 0.039 0.000 0.902 775 N CB 1.582 40.097 38.487 0.047 0.000 1.076 775 N HN 0.868 nan 8.380 nan 0.000 0.455 776 S N 4.682 120.398 115.700 0.026 0.000 2.372 776 S HA -0.228 4.151 4.470 -0.153 0.000 0.227 776 S C 2.061 176.672 174.600 0.018 0.000 1.044 776 S CA 1.154 59.366 58.200 0.020 0.000 1.050 776 S CB -0.527 62.685 63.200 0.019 0.000 0.901 776 S HN 0.687 nan 8.310 nan 0.000 0.447 777 I N 2.561 123.142 120.570 0.019 0.000 2.163 777 I HA -0.198 3.880 4.170 -0.153 0.000 0.243 777 I C 2.267 178.393 176.117 0.014 0.000 1.085 777 I CA 1.816 63.125 61.300 0.015 0.000 1.347 777 I CB -0.535 37.472 38.000 0.012 0.000 1.044 777 I HN 0.307 nan 8.210 nan 0.000 0.408 778 D N 0.992 121.401 120.400 0.016 0.000 2.144 778 D HA -0.108 4.440 4.640 -0.153 0.000 0.200 778 D C 2.245 178.557 176.300 0.019 0.000 0.978 778 D CA 1.444 55.454 54.000 0.016 0.000 0.833 778 D CB -0.081 40.727 40.800 0.015 0.000 0.961 778 D HN 0.356 nan 8.370 nan 0.000 0.470 779 A N 1.402 124.234 122.820 0.019 0.000 1.877 779 A HA -0.193 4.035 4.320 -0.153 0.000 0.216 779 A C 2.153 179.750 177.584 0.022 0.000 1.186 779 A CA 1.376 53.426 52.037 0.021 0.000 0.620 779 A CB -0.430 18.581 19.000 0.019 0.000 0.822 779 A HN 0.077 nan 8.150 nan 0.000 0.443 780 E N 0.419 120.630 120.200 0.019 0.000 2.051 780 E HA -0.170 4.088 4.350 -0.153 0.000 0.192 780 E C 2.149 178.760 176.600 0.019 0.000 0.991 780 E CA 1.316 57.726 56.400 0.017 0.000 0.799 780 E CB -0.342 29.366 29.700 0.014 0.000 0.748 780 E HN 0.455 nan 8.360 nan 0.000 0.449 781 A N 0.945 123.776 122.820 0.018 0.000 2.131 781 A HA -0.137 4.091 4.320 -0.153 0.000 0.220 781 A C 1.997 179.597 177.584 0.026 0.000 1.158 781 A CA 1.226 53.274 52.037 0.019 0.000 0.665 781 A CB -0.309 18.701 19.000 0.017 0.000 0.795 781 A HN 0.173 nan 8.150 nan 0.000 0.460 782 R N -1.830 118.688 120.500 0.030 0.000 2.472 782 R HA 0.280 4.528 4.340 -0.153 0.000 0.279 782 R C 1.026 177.350 176.300 0.040 0.000 0.953 782 R CA 0.414 56.539 56.100 0.041 0.000 1.088 782 R CB 0.221 30.550 30.300 0.049 0.000 1.197 782 R HN 0.569 nan 8.270 nan 0.000 0.536 783 G N 1.963 110.781 108.800 0.031 0.000 2.198 783 G HA2 -0.282 3.586 3.960 -0.153 0.000 0.260 783 G HA3 -0.282 3.586 3.960 -0.153 0.000 0.260 783 G C 0.095 175.013 174.900 0.030 0.000 1.025 783 G CA 0.086 45.202 45.100 0.028 0.000 0.769 783 G HN 0.264 nan 8.290 nan 0.000 0.507 784 I N -0.030 120.559 120.570 0.031 0.000 2.353 784 I HA 0.409 4.487 4.170 -0.153 0.000 0.293 784 I C 0.584 176.714 176.117 0.022 0.000 0.992 784 I CA -0.352 60.966 61.300 0.031 0.000 1.268 784 I CB 1.347 39.368 38.000 0.034 0.000 1.387 784 I HN -0.034 nan 8.210 nan 0.000 0.478 785 K N 4.363 124.775 120.400 0.020 0.000 2.267 785 K HA 0.287 4.515 4.320 -0.153 0.000 0.246 785 K C -0.317 176.290 176.600 0.012 0.000 0.954 785 K CA -0.936 55.359 56.287 0.014 0.000 0.824 785 K CB 1.656 34.164 32.500 0.013 0.000 1.167 785 K HN 0.524 nan 8.250 nan 0.000 0.431 786 N N 0.814 119.520 118.700 0.009 0.000 2.315 786 N HA -0.136 4.512 4.740 -0.153 0.000 0.270 786 N C 0.519 176.032 175.510 0.006 0.000 1.329 786 N CA 1.221 54.275 53.050 0.006 0.000 0.860 786 N CB 0.121 38.611 38.487 0.005 0.000 1.095 786 N HN 0.858 nan 8.380 nan 0.000 0.487 787 G N 2.514 111.317 108.800 0.004 0.000 2.176 787 G HA2 -0.211 3.657 3.960 -0.153 0.000 0.232 787 G HA3 -0.211 3.657 3.960 -0.153 0.000 0.232 787 G C -0.247 174.650 174.900 -0.005 0.000 0.986 787 G CA -0.195 44.907 45.100 0.003 0.000 0.643 787 G HN 0.609 nan 8.290 nan 0.000 0.522 788 D N 0.208 120.607 120.400 -0.001 0.000 2.344 788 D HA 0.497 5.045 4.640 -0.153 0.000 0.244 788 D C 0.997 177.286 176.300 -0.017 0.000 1.134 788 D CA -0.087 53.913 54.000 0.000 0.000 0.930 788 D CB 0.772 41.584 40.800 0.020 0.000 1.175 788 D HN 0.239 nan 8.370 nan 0.000 0.437 789 L N 2.117 123.331 121.223 -0.014 0.000 2.265 789 L HA 0.403 4.652 4.340 -0.153 0.000 0.288 789 L C 0.346 177.268 176.870 0.086 0.000 1.058 789 L CA -0.519 54.297 54.840 -0.039 0.000 0.809 789 L CB 0.297 42.337 42.059 -0.030 0.000 1.179 789 L HN 0.242 nan 8.230 nan 0.000 0.429 790 I N 0.734 121.330 120.570 0.043 0.000 2.957 790 I HA 0.613 4.691 4.170 -0.153 0.000 0.310 790 I C -0.552 175.583 176.117 0.031 0.000 1.063 790 I CA -1.066 60.285 61.300 0.085 0.000 1.033 790 I CB 2.161 40.197 38.000 0.060 0.000 1.230 790 I HN 0.590 nan 8.210 nan 0.000 0.447 791 R N 3.066 123.614 120.500 0.080 0.000 2.265 791 R HA 0.738 4.986 4.340 -0.153 0.000 0.328 791 R C -1.173 175.188 176.300 0.100 0.000 0.969 791 R CA -0.476 55.631 56.100 0.012 0.000 0.832 791 R CB 1.565 31.882 30.300 0.029 0.000 1.139 791 R HN 0.942 nan 8.270 nan 0.000 0.457 792 A N 5.069 127.905 122.820 0.027 0.000 2.276 792 A HA 0.516 4.745 4.320 -0.153 0.000 0.316 792 A C -1.404 176.189 177.584 0.016 0.000 1.229 792 A CA -0.564 51.470 52.037 -0.004 0.000 0.851 792 A CB 0.385 19.355 19.000 -0.050 0.000 1.165 792 A HN 0.805 nan 8.150 nan 0.000 0.513 793 Y N 1.084 121.288 120.300 -0.159 0.000 2.638 793 Y HA 0.777 5.235 4.550 -0.153 0.000 0.335 793 Y C -0.587 175.083 175.900 -0.384 0.000 1.155 793 Y CA -1.065 56.906 58.100 -0.215 0.000 1.046 793 Y CB 1.206 39.584 38.460 -0.136 0.000 1.303 793 Y HN 0.769 nan 8.280 nan 0.000 0.460 794 N N -1.438 117.041 118.700 -0.369 0.000 3.526 794 N HA 0.236 4.884 4.740 -0.153 0.000 0.328 794 N C -0.663 174.737 175.510 -0.182 0.000 1.601 794 N CA -0.419 52.054 53.050 -0.962 0.000 0.834 794 N CB 0.138 38.032 38.487 -0.989 0.000 1.983 794 N HN 0.528 nan 8.380 nan 0.000 0.579 795 D N -0.657 119.720 120.400 -0.038 0.000 2.312 795 D HA 0.017 4.565 4.640 -0.153 0.000 0.211 795 D C 0.996 177.378 176.300 0.136 0.000 0.964 795 D CA 0.782 54.906 54.000 0.206 0.000 0.877 795 D CB 0.016 40.953 40.800 0.229 0.000 0.924 795 D HN 0.419 nan 8.370 nan 0.000 0.515 796 R N -0.196 120.280 120.500 -0.040 0.000 2.246 796 R HA 0.331 4.579 4.340 -0.153 0.000 0.199 796 R C 1.227 177.290 176.300 -0.395 0.000 0.984 796 R CA 0.453 56.482 56.100 -0.119 0.000 1.015 796 R CB 0.703 30.931 30.300 -0.119 0.000 0.930 796 R HN 0.079 nan 8.270 nan 0.000 0.475 797 G N -1.299 107.090 108.800 -0.685 0.000 2.345 797 G HA2 0.182 4.051 3.960 -0.153 0.000 0.285 797 G HA3 0.182 4.051 3.960 -0.153 0.000 0.285 797 G C -1.388 173.081 174.900 -0.718 0.000 1.297 797 G CA -0.781 43.465 45.100 -1.423 0.000 0.875 797 G HN -0.026 nan 8.290 nan 0.000 0.506 798 S N -1.558 113.859 115.700 -0.472 0.000 2.549 798 S HA 0.814 5.192 4.470 -0.153 0.000 0.280 798 S C -0.848 173.666 174.600 -0.143 0.000 1.109 798 S CA -0.533 57.580 58.200 -0.145 0.000 0.905 798 S CB 2.033 65.200 63.200 -0.055 0.000 1.081 798 S HN 1.199 nan 8.310 nan 0.000 0.477 799 V N 2.930 122.764 119.914 -0.132 0.000 2.733 799 V HA 0.514 4.542 4.120 -0.153 0.000 0.306 799 V C -1.293 174.700 176.094 -0.167 0.000 1.084 799 V CA -0.674 61.544 62.300 -0.135 0.000 0.905 799 V CB 1.760 33.518 31.823 -0.109 0.000 1.010 799 V HN 0.738 nan 8.190 nan 0.000 0.424 800 I N 5.595 126.030 120.570 -0.226 0.000 2.331 800 I HA 0.594 4.672 4.170 -0.153 0.000 0.292 800 I C -0.158 175.941 176.117 -0.029 0.000 0.998 800 I CA 0.261 61.381 61.300 -0.300 0.000 1.267 800 I CB 1.063 38.668 38.000 -0.658 0.000 1.386 800 I HN 0.429 nan 8.210 nan 0.000 0.476 801 L N 4.854 126.075 121.223 -0.003 0.000 2.341 801 L HA 0.889 5.137 4.340 -0.153 0.000 0.254 801 L C -0.242 176.651 176.870 0.039 0.000 1.040 801 L CA -1.069 53.841 54.840 0.117 0.000 0.837 801 L CB 1.661 43.793 42.059 0.121 0.000 1.425 801 L HN 0.549 nan 8.230 nan 0.000 0.414 802 A N 0.742 123.610 122.820 0.080 0.000 2.290 802 A HA 0.810 5.038 4.320 -0.153 0.000 0.310 802 A C -0.090 177.501 177.584 0.011 0.000 1.202 802 A CA -0.352 51.693 52.037 0.012 0.000 0.837 802 A CB 0.821 19.855 19.000 0.057 0.000 1.139 802 A HN 0.730 nan 8.150 nan 0.000 0.509 803 A N 2.180 125.000 122.820 0.001 0.000 2.363 803 A HA 0.552 4.780 4.320 -0.153 0.000 0.270 803 A C 0.135 177.718 177.584 -0.002 0.000 1.121 803 A CA -0.220 51.819 52.037 0.004 0.000 0.800 803 A CB 0.293 19.299 19.000 0.011 0.000 1.052 803 A HN 0.850 nan 8.150 nan 0.000 0.493 804 Q N 2.732 122.527 119.800 -0.008 0.000 2.394 804 Q HA 0.467 4.715 4.340 -0.153 0.000 0.261 804 Q C -1.481 174.515 176.000 -0.007 0.000 1.023 804 Q CA -0.456 55.341 55.803 -0.010 0.000 0.720 804 Q CB 1.289 30.014 28.738 -0.022 0.000 1.241 804 Q HN 0.588 nan 8.270 nan 0.000 0.483 805 V N 2.985 122.900 119.914 0.000 0.000 2.637 805 V HA 0.378 4.406 4.120 -0.153 0.000 0.296 805 V C 0.451 176.547 176.094 0.003 0.000 1.046 805 V CA 0.247 62.550 62.300 0.005 0.000 1.066 805 V CB 1.167 32.995 31.823 0.008 0.000 0.968 805 V HN 0.823 nan 8.190 nan 0.000 0.483 806 T N 2.209 116.767 114.554 0.008 0.000 2.671 806 T HA 0.396 4.654 4.350 -0.153 0.000 0.300 806 T C -0.214 174.500 174.700 0.024 0.000 1.238 806 T CA -0.446 61.657 62.100 0.005 0.000 1.020 806 T CB 2.100 70.965 68.868 -0.006 0.000 1.503 806 T HN 0.641 nan 8.240 nan 0.000 0.497 807 E N 0.149 120.362 120.200 0.022 0.000 2.601 807 E HA 0.215 4.473 4.350 -0.153 0.000 0.219 807 E C 0.843 177.511 176.600 0.113 0.000 0.964 807 E CA 0.106 56.545 56.400 0.066 0.000 1.050 807 E CB 0.084 29.818 29.700 0.056 0.000 1.068 807 E HN 0.560 nan 8.360 nan 0.000 0.496 808 C N 1.586 120.900 119.300 0.023 0.000 2.399 808 C HA 0.289 4.657 4.460 -0.153 0.000 0.348 808 C C 0.652 175.775 174.990 0.222 0.000 1.318 808 C CA 0.091 59.059 59.018 -0.084 0.000 1.621 808 C CB -1.902 25.679 27.740 -0.266 0.000 1.683 808 C HN 0.152 nan 8.230 nan 0.000 0.595 809 L N -0.221 121.213 121.223 0.351 0.000 2.545 809 L HA 0.299 4.547 4.340 -0.153 0.000 0.258 809 L C -0.340 176.661 176.870 0.219 0.000 0.942 809 L CA -0.398 54.640 54.840 0.330 0.000 0.855 809 L CB 1.321 43.494 42.059 0.190 0.000 1.374 809 L HN 0.068 nan 8.230 nan 0.000 0.411 810 Q N 3.015 122.893 119.800 0.130 0.000 2.337 810 Q HA 0.235 4.483 4.340 -0.153 0.000 0.270 810 Q C -2.281 173.737 176.000 0.030 0.000 1.002 810 Q CA -1.326 54.491 55.803 0.025 0.000 0.888 810 Q CB 1.071 29.780 28.738 -0.049 0.000 1.222 810 Q HN 0.227 nan 8.270 nan 0.000 0.400 811 P HA -0.053 nan 4.420 nan 0.000 0.263 811 P C 0.061 177.361 177.300 0.001 0.000 1.175 811 P CA 1.559 64.666 63.100 0.011 0.000 0.761 811 P CB 0.416 32.117 31.700 0.001 0.000 0.794 812 G N 1.301 110.104 108.800 0.005 0.000 2.194 812 G HA2 -0.174 3.694 3.960 -0.153 0.000 0.236 812 G HA3 -0.174 3.694 3.960 -0.153 0.000 0.236 812 G C 0.148 175.049 174.900 0.002 0.000 0.987 812 G CA -0.038 45.060 45.100 -0.003 0.000 0.635 812 G HN 0.609 nan 8.290 nan 0.000 0.520 813 T N 0.820 115.384 114.554 0.018 0.000 2.829 813 T HA 0.686 4.944 4.350 -0.153 0.000 0.280 813 T C 0.086 174.808 174.700 0.036 0.000 0.999 813 T CA 0.130 62.247 62.100 0.029 0.000 0.983 813 T CB 2.468 71.368 68.868 0.054 0.000 0.968 813 T HN 1.398 nan 8.240 nan 0.000 0.446 814 V N 0.516 120.445 119.914 0.024 0.000 2.914 814 V HA 0.735 4.763 4.120 -0.153 0.000 0.314 814 V C -0.974 175.136 176.094 0.027 0.000 1.084 814 V CA -0.856 61.454 62.300 0.017 0.000 0.963 814 V CB 2.167 33.984 31.823 -0.009 0.000 1.025 814 V HN 0.974 nan 8.190 nan 0.000 0.432 815 H N 1.956 120.943 119.070 -0.139 0.000 2.679 815 H HA 0.768 5.232 4.556 -0.153 0.000 0.360 815 H C -1.546 173.629 175.328 -0.254 0.000 1.105 815 H CA 0.067 55.973 56.048 -0.236 0.000 1.196 815 H CB 2.229 31.728 29.762 -0.438 0.000 1.636 815 H HN 1.007 nan 8.280 nan 0.000 0.531 816 S N 4.884 120.200 115.700 -0.640 0.000 2.605 816 S HA 0.285 4.663 4.470 -0.153 0.000 0.279 816 S C -1.391 173.050 174.600 -0.266 0.000 1.166 816 S CA -0.540 57.467 58.200 -0.321 0.000 0.975 816 S CB 0.310 63.518 63.200 0.013 0.000 1.111 816 S HN 0.540 nan 8.310 nan 0.000 0.465 817 Y N 2.617 122.924 120.300 0.012 0.000 2.511 817 Y HA 0.193 4.650 4.550 -0.154 0.000 0.347 817 Y C 1.313 177.438 175.900 0.375 0.000 1.257 817 Y CA 0.147 58.357 58.100 0.183 0.000 1.469 817 Y CB 0.571 39.191 38.460 0.266 0.000 1.353 817 Y HN 0.799 nan 8.280 nan 0.000 0.617 818 E N -1.231 119.207 120.200 0.397 0.000 2.601 818 E HA 0.494 4.752 4.350 -0.153 0.000 0.250 818 E C -0.244 176.421 176.600 0.108 0.000 1.099 818 E CA -0.335 56.152 56.400 0.145 0.000 0.968 818 E CB 0.965 30.701 29.700 0.060 0.000 1.290 818 E HN 0.493 nan 8.360 nan 0.000 0.505 819 S N -2.261 113.404 115.700 -0.058 0.000 3.450 819 S HA -0.231 4.147 4.470 -0.153 0.000 0.288 819 S C 0.213 174.707 174.600 -0.177 0.000 1.256 819 S CA 0.458 58.618 58.200 -0.066 0.000 0.910 819 S CB -2.724 60.530 63.200 0.091 0.000 1.090 819 S HN 0.821 nan 8.310 nan 0.000 0.630 820 C N 2.073 121.092 119.300 -0.469 0.000 2.596 820 C HA 0.496 4.864 4.460 -0.153 0.000 0.414 820 C C 1.838 176.634 174.990 -0.322 0.000 1.396 820 C CA 0.425 59.033 59.018 -0.682 0.000 1.698 820 C CB -0.310 26.805 27.740 -1.042 0.000 2.572 820 C HN 0.829 nan 8.230 nan 0.000 0.604 821 A N 4.799 127.494 122.820 -0.207 0.000 2.238 821 A HA 0.324 4.552 4.320 -0.153 0.000 0.210 821 A C 0.581 178.085 177.584 -0.133 0.000 1.179 821 A CA 0.358 52.303 52.037 -0.153 0.000 0.827 821 A CB -0.026 18.889 19.000 -0.142 0.000 0.856 821 A HN 0.805 nan 8.150 nan 0.000 0.488 822 V N 0.561 120.394 119.914 -0.135 0.000 2.350 822 V HA 0.273 4.301 4.120 -0.153 0.000 0.276 822 V C -0.872 175.208 176.094 -0.023 0.000 1.028 822 V CA -0.515 61.736 62.300 -0.082 0.000 0.860 822 V CB 0.773 32.554 31.823 -0.071 0.000 0.990 822 V HN 0.382 nan 8.190 nan 0.000 0.453 823 Y N 4.352 124.572 120.300 -0.134 0.000 2.356 823 Y HA 0.630 5.088 4.550 -0.153 0.000 0.334 823 Y C -0.475 175.376 175.900 -0.082 0.000 0.958 823 Y CA -1.514 56.523 58.100 -0.105 0.000 1.196 823 Y CB 1.418 39.833 38.460 -0.074 0.000 1.137 823 Y HN 0.722 nan 8.280 nan 0.000 0.485 824 D N 8.774 128.886 120.400 -0.480 0.000 2.405 824 D HA 0.368 4.916 4.640 -0.153 0.000 0.264 824 D C -3.110 172.921 176.300 -0.449 0.000 1.240 824 D CA -2.191 51.561 54.000 -0.414 0.000 0.893 824 D CB 1.306 42.011 40.800 -0.159 0.000 1.198 824 D HN 0.204 nan 8.370 nan 0.000 0.514 825 P HA 0.093 nan 4.420 nan 0.000 0.265 825 P C 0.867 178.069 177.300 -0.163 0.000 1.193 825 P CA -0.137 62.760 63.100 -0.337 0.000 0.765 825 P CB 0.940 32.467 31.700 -0.288 0.000 0.823 826 L N 1.037 122.220 121.223 -0.068 0.000 2.446 826 L HA 0.192 4.440 4.340 -0.153 0.000 0.219 826 L C 1.431 178.320 176.870 0.033 0.000 1.116 826 L CA 0.756 55.596 54.840 0.000 0.000 0.844 826 L CB -0.364 41.743 42.059 0.081 0.000 0.970 826 L HN 0.539 nan 8.230 nan 0.000 0.457 827 G N -1.121 107.701 108.800 0.037 0.000 3.247 827 G HA2 0.266 4.134 3.960 -0.153 0.000 0.199 827 G HA3 0.266 4.134 3.960 -0.153 0.000 0.199 827 G C -0.745 174.184 174.900 0.048 0.000 1.172 827 G CA -0.255 44.876 45.100 0.051 0.000 0.844 827 G HN -0.150 nan 8.290 nan 0.000 0.619 828 T N 1.631 116.228 114.554 0.071 0.000 2.908 828 T HA 0.432 4.690 4.350 -0.153 0.000 0.301 828 T C 0.870 175.650 174.700 0.134 0.000 1.019 828 T CA 0.499 62.652 62.100 0.087 0.000 1.152 828 T CB 0.707 69.631 68.868 0.093 0.000 0.966 828 T HN 0.925 nan 8.240 nan 0.000 0.540 829 A N 2.763 125.677 122.820 0.157 0.000 2.561 829 A HA 0.449 4.677 4.320 -0.153 0.000 0.234 829 A C 1.741 179.524 177.584 0.332 0.000 1.055 829 A CA 0.205 52.420 52.037 0.296 0.000 0.756 829 A CB -0.853 18.378 19.000 0.384 0.000 0.986 829 A HN 1.760 nan 8.150 nan 0.000 0.505 830 G N 1.445 110.488 108.800 0.404 0.000 2.175 830 G HA2 -0.314 3.554 3.960 -0.153 0.000 0.265 830 G HA3 -0.314 3.554 3.960 -0.153 0.000 0.265 830 G C 0.596 175.631 174.900 0.225 0.000 0.979 830 G CA 1.195 46.456 45.100 0.269 0.000 0.663 830 G HN 0.915 nan 8.290 nan 0.000 0.533 831 K N -0.577 119.970 120.400 0.246 0.000 2.554 831 K HA 0.299 4.528 4.320 -0.153 0.000 0.211 831 K C 0.598 177.399 176.600 0.335 0.000 1.226 831 K CA 0.619 57.066 56.287 0.266 0.000 1.025 831 K CB 1.052 33.657 32.500 0.176 0.000 1.021 831 K HN 0.532 nan 8.250 nan 0.000 0.600 832 S N -0.355 115.533 115.700 0.313 0.000 2.667 832 S HA 0.739 5.117 4.470 -0.153 0.000 0.292 832 S C -0.309 174.453 174.600 0.271 0.000 1.126 832 S CA -1.069 57.321 58.200 0.316 0.000 0.881 832 S CB 1.715 65.026 63.200 0.186 0.000 1.132 832 S HN 0.094 nan 8.310 nan 0.000 0.492 833 A N 0.511 123.492 122.820 0.268 0.000 2.498 833 A HA 0.446 4.674 4.320 -0.153 0.000 0.239 833 A C -0.084 177.506 177.584 0.010 0.000 1.068 833 A CA 0.142 52.253 52.037 0.123 0.000 0.766 833 A CB -0.571 18.506 19.000 0.129 0.000 1.003 833 A HN 0.876 nan 8.150 nan 0.000 0.497 834 D N -0.256 120.112 120.400 -0.053 0.000 2.192 834 D HA 0.449 4.997 4.640 -0.153 0.000 0.246 834 D C 0.914 177.119 176.300 -0.157 0.000 1.042 834 D CA -0.621 53.317 54.000 -0.103 0.000 0.847 834 D CB 0.962 41.759 40.800 -0.005 0.000 1.186 834 D HN 0.514 nan 8.370 nan 0.000 0.461 835 R N 2.166 122.545 120.500 -0.201 0.000 2.397 835 R HA 0.298 4.546 4.340 -0.153 0.000 0.241 835 R C 1.362 177.601 176.300 -0.101 0.000 0.914 835 R CA -0.093 55.878 56.100 -0.214 0.000 1.071 835 R CB 0.292 30.363 30.300 -0.381 0.000 1.116 835 R HN 0.401 nan 8.270 nan 0.000 0.524 836 G N 0.995 109.750 108.800 -0.075 0.000 2.408 836 G HA2 0.095 3.963 3.960 -0.153 0.000 0.217 836 G HA3 0.095 3.963 3.960 -0.153 0.000 0.217 836 G C 1.048 175.915 174.900 -0.056 0.000 1.150 836 G CA 0.762 45.861 45.100 -0.003 0.000 0.776 836 G HN 0.600 nan 8.290 nan 0.000 0.542 837 G N -2.163 106.555 108.800 -0.136 0.000 2.147 837 G HA2 -0.177 3.691 3.960 -0.153 0.000 0.128 837 G HA3 -0.177 3.691 3.960 -0.153 0.000 0.128 837 G C 0.118 174.689 174.900 -0.549 0.000 1.026 837 G CA -0.194 44.732 45.100 -0.290 0.000 0.693 837 G HN 0.517 nan 8.290 nan 0.000 0.499 838 C N 2.183 121.292 119.300 -0.318 0.000 2.485 838 C HA 0.254 4.622 4.460 -0.153 0.000 0.408 838 C C 2.233 177.080 174.990 -0.238 0.000 1.034 838 C CA -0.519 58.321 59.018 -0.298 0.000 1.267 838 C CB -1.676 25.974 27.740 -0.150 0.000 1.703 838 C HN 0.472 nan 8.230 nan 0.000 0.530 839 I N 2.767 123.176 120.570 -0.269 0.000 2.423 839 I HA -0.122 3.956 4.170 -0.153 0.000 0.254 839 I C 1.997 178.030 176.117 -0.139 0.000 1.151 839 I CA 1.423 62.628 61.300 -0.159 0.000 1.421 839 I CB -0.570 37.376 38.000 -0.090 0.000 1.079 839 I HN 0.615 nan 8.210 nan 0.000 0.431 840 N N 0.785 119.392 118.700 -0.156 0.000 2.626 840 N HA -0.030 4.618 4.740 -0.153 0.000 0.193 840 N C 1.646 177.077 175.510 -0.131 0.000 1.213 840 N CA 0.443 53.412 53.050 -0.135 0.000 0.914 840 N CB 0.002 38.396 38.487 -0.155 0.000 0.994 840 N HN 0.434 nan 8.380 nan 0.000 0.447 841 I N -0.227 120.260 120.570 -0.139 0.000 2.876 841 I HA -0.096 3.982 4.170 -0.153 0.000 0.264 841 I C 1.363 177.392 176.117 -0.147 0.000 1.204 841 I CA 0.627 61.844 61.300 -0.138 0.000 1.485 841 I CB 0.246 38.161 38.000 -0.141 0.000 1.103 841 I HN 0.064 nan 8.210 nan 0.000 0.446 842 L N -0.202 120.937 121.223 -0.141 0.000 2.554 842 L HA 0.086 4.335 4.340 -0.153 0.000 0.225 842 L C 1.112 177.921 176.870 -0.103 0.000 1.104 842 L CA -0.044 54.707 54.840 -0.148 0.000 0.866 842 L CB -0.426 41.535 42.059 -0.163 0.000 1.047 842 L HN 0.216 nan 8.230 nan 0.000 0.468 843 T N -0.940 113.568 114.554 -0.076 0.000 2.919 843 T HA 0.226 4.484 4.350 -0.153 0.000 0.302 843 T C -2.388 172.315 174.700 0.005 0.000 1.031 843 T CA -1.687 60.393 62.100 -0.034 0.000 1.127 843 T CB 0.649 69.497 68.868 -0.033 0.000 0.952 843 T HN -0.102 nan 8.240 nan 0.000 0.540 844 P HA 0.161 nan 4.420 nan 0.000 0.271 844 P C -0.089 177.281 177.300 0.117 0.000 1.220 844 P CA -0.176 63.013 63.100 0.148 0.000 0.768 844 P CB 0.732 32.666 31.700 0.390 0.000 0.848 845 D N 2.268 122.678 120.400 0.017 0.000 2.339 845 D HA -0.022 4.526 4.640 -0.153 0.000 0.217 845 D C 0.814 177.036 176.300 -0.130 0.000 1.050 845 D CA 0.039 54.005 54.000 -0.056 0.000 0.856 845 D CB -0.278 40.449 40.800 -0.122 0.000 0.922 845 D HN 0.322 nan 8.370 nan 0.000 0.518 846 R N 0.618 121.043 120.500 -0.126 0.000 2.522 846 R HA 0.029 4.277 4.340 -0.153 0.000 0.284 846 R C -0.351 175.912 176.300 -0.062 0.000 1.032 846 R CA -0.352 55.575 56.100 -0.288 0.000 1.049 846 R CB 0.106 30.003 30.300 -0.670 0.000 0.956 846 R HN 0.047 nan 8.270 nan 0.000 0.422 847 Y N 3.550 123.793 120.300 -0.095 0.000 2.607 847 Y HA -0.159 4.299 4.550 -0.153 0.000 0.348 847 Y C 2.003 177.959 175.900 0.094 0.000 1.261 847 Y CA -0.446 57.636 58.100 -0.029 0.000 1.480 847 Y CB 0.512 38.914 38.460 -0.096 0.000 1.358 847 Y HN 0.584 nan 8.280 nan 0.000 0.630 848 I N 0.586 121.344 120.570 0.313 0.000 2.194 848 I HA -0.256 3.822 4.170 -0.153 0.000 0.246 848 I C 0.992 177.334 176.117 0.375 0.000 1.093 848 I CA 1.619 63.149 61.300 0.383 0.000 1.355 848 I CB -0.344 37.753 38.000 0.161 0.000 1.046 848 I HN 0.548 nan 8.210 nan 0.000 0.413 849 S N -1.284 114.503 115.700 0.146 0.000 2.671 849 S HA 0.264 4.642 4.470 -0.153 0.000 0.277 849 S C 0.474 175.069 174.600 -0.009 0.000 1.165 849 S CA -0.880 57.390 58.200 0.117 0.000 0.822 849 S CB 1.995 65.310 63.200 0.191 0.000 1.150 849 S HN 0.080 nan 8.310 nan 0.000 0.479 850 K N -0.484 119.875 120.400 -0.068 0.000 2.103 850 K HA -0.112 4.116 4.320 -0.153 0.000 0.207 850 K C 0.656 176.997 176.600 -0.433 0.000 1.048 850 K CA 1.928 58.039 56.287 -0.293 0.000 0.930 850 K CB -0.323 31.897 32.500 -0.466 0.000 0.716 850 K HN 0.724 nan 8.250 nan 0.000 0.444 851 Y N -1.120 119.257 120.300 0.129 0.000 2.430 851 Y HA 0.368 4.825 4.550 -0.154 0.000 0.248 851 Y C 0.362 176.205 175.900 -0.095 0.000 1.108 851 Y CA -0.248 57.930 58.100 0.130 0.000 1.264 851 Y CB 0.651 39.344 38.460 0.390 0.000 1.172 851 Y HN -0.019 nan 8.280 nan 0.000 0.520 852 A N 0.054 122.810 122.820 -0.107 0.000 2.807 852 A HA 0.305 4.533 4.320 -0.153 0.000 0.307 852 A C -0.095 176.785 177.584 -1.173 0.000 1.532 852 A CA -0.364 51.349 52.037 -0.540 0.000 1.215 852 A CB -1.200 17.730 19.000 -0.116 0.000 1.127 852 A HN 0.465 nan 8.150 nan 0.000 0.543 853 C N 3.081 121.246 119.300 -1.892 0.000 3.247 853 C HA 0.472 4.840 4.460 -0.153 0.000 0.573 853 C C 1.410 175.720 174.990 -1.134 0.000 1.106 853 C CA -0.093 57.791 59.018 -1.890 0.000 1.209 853 C CB -1.955 24.939 27.740 -1.410 0.000 1.460 853 C HN 0.860 nan 8.230 nan 0.000 0.634 854 G N 1.140 109.494 108.800 -0.743 0.000 2.600 854 G HA2 0.693 4.561 3.960 -0.153 0.000 0.303 854 G HA3 0.693 4.561 3.960 -0.153 0.000 0.303 854 G C -0.474 174.514 174.900 0.147 0.000 1.253 854 G CA -0.814 44.239 45.100 -0.079 0.000 0.974 854 G HN 0.525 nan 8.290 nan 0.000 0.483 855 M N 0.220 119.933 119.600 0.188 0.000 2.235 855 M HA 0.668 5.056 4.480 -0.153 0.000 0.351 855 M C 0.120 176.507 176.300 0.144 0.000 1.178 855 M CA -0.485 54.914 55.300 0.166 0.000 1.143 855 M CB 1.886 34.550 32.600 0.107 0.000 1.530 855 M HN 0.467 nan 8.290 nan 0.000 0.461 856 A N 2.779 125.690 122.820 0.152 0.000 2.676 856 A HA 0.282 4.510 4.320 -0.153 0.000 0.297 856 A C 0.461 178.051 177.584 0.010 0.000 1.132 856 A CA -0.662 51.416 52.037 0.069 0.000 0.972 856 A CB -0.677 18.364 19.000 0.069 0.000 1.197 856 A HN 1.001 nan 8.150 nan 0.000 0.524 857 N N 1.624 120.342 118.700 0.031 0.000 2.049 857 N HA -0.201 4.447 4.740 -0.153 0.000 0.198 857 N C 0.948 176.449 175.510 -0.015 0.000 1.030 857 N CA 1.810 54.865 53.050 0.007 0.000 0.870 857 N CB -0.327 38.163 38.487 0.006 0.000 1.045 857 N HN 0.476 nan 8.380 nan 0.000 0.434 858 N N 0.185 118.880 118.700 -0.009 0.000 2.680 858 N HA -0.046 4.602 4.740 -0.153 0.000 0.197 858 N C -0.347 175.151 175.510 -0.020 0.000 1.288 858 N CA 0.689 53.735 53.050 -0.007 0.000 0.924 858 N CB -0.339 38.154 38.487 0.010 0.000 1.025 858 N HN 0.434 nan 8.380 nan 0.000 0.447 859 T N -1.985 112.531 114.554 -0.064 0.000 2.963 859 T HA 0.740 4.998 4.350 -0.153 0.000 0.328 859 T C -0.563 174.081 174.700 -0.095 0.000 1.048 859 T CA -0.940 61.098 62.100 -0.104 0.000 1.033 859 T CB 1.583 70.329 68.868 -0.203 0.000 1.010 859 T HN 0.079 nan 8.240 nan 0.000 0.469 860 A N 4.138 126.924 122.820 -0.056 0.000 2.408 860 A HA 0.742 4.970 4.320 -0.153 0.000 0.295 860 A C -0.692 176.871 177.584 -0.035 0.000 1.040 860 A CA -0.902 51.112 52.037 -0.038 0.000 0.707 860 A CB 1.220 20.190 19.000 -0.050 0.000 1.235 860 A HN 0.871 nan 8.150 nan 0.000 0.418 861 L N 3.145 124.363 121.223 -0.007 0.000 2.276 861 L HA 0.669 4.917 4.340 -0.153 0.000 0.286 861 L C 0.155 176.979 176.870 -0.077 0.000 1.061 861 L CA -0.573 54.276 54.840 0.016 0.000 0.807 861 L CB 1.324 43.454 42.059 0.118 0.000 1.177 861 L HN 0.715 nan 8.230 nan 0.000 0.429 862 V N 0.286 120.143 119.914 -0.095 0.000 3.165 862 V HA 0.799 4.827 4.120 -0.153 0.000 0.309 862 V C -1.297 174.694 176.094 -0.172 0.000 1.267 862 V CA -0.702 61.437 62.300 -0.268 0.000 1.067 862 V CB 2.291 33.965 31.823 -0.248 0.000 1.082 862 V HN 0.690 nan 8.190 nan 0.000 0.451 863 E N 0.465 120.433 120.200 -0.387 0.000 2.340 863 E HA 0.782 5.040 4.350 -0.153 0.000 0.273 863 E C -1.155 175.224 176.600 -0.370 0.000 0.891 863 E CA -0.440 55.766 56.400 -0.323 0.000 0.757 863 E CB 1.929 31.427 29.700 -0.337 0.000 1.231 863 E HN 1.134 nan 8.360 nan 0.000 0.439 864 I N -0.362 120.154 120.570 -0.090 0.000 2.934 864 I HA 0.821 4.899 4.170 -0.153 0.000 0.306 864 I C -1.048 175.154 176.117 0.141 0.000 1.110 864 I CA -0.868 60.458 61.300 0.044 0.000 1.019 864 I CB 2.308 40.320 38.000 0.020 0.000 1.227 864 I HN 0.642 nan 8.210 nan 0.000 0.434 865 E N 2.355 122.666 120.200 0.185 0.000 2.423 865 E HA 0.408 4.666 4.350 -0.153 0.000 0.280 865 E C -1.727 174.968 176.600 0.159 0.000 1.030 865 E CA -1.273 55.230 56.400 0.171 0.000 0.812 865 E CB 1.512 31.341 29.700 0.216 0.000 1.313 865 E HN 0.546 nan 8.360 nan 0.000 0.456 866 K N 0.878 121.358 120.400 0.133 0.000 2.448 866 K HA 0.009 4.237 4.320 -0.153 0.000 0.278 866 K C -0.661 176.069 176.600 0.217 0.000 1.009 866 K CA -0.159 56.212 56.287 0.141 0.000 0.995 866 K CB 0.424 32.979 32.500 0.092 0.000 0.917 866 K HN 0.454 nan 8.250 nan 0.000 0.481 867 W N 4.931 126.245 121.300 0.024 0.000 2.253 867 W HA 0.004 4.572 4.660 -0.153 0.000 0.322 867 W C 0.448 177.001 176.519 0.057 0.000 1.342 867 W CA -0.588 56.783 57.345 0.043 0.000 1.218 867 W CB 0.383 29.859 29.460 0.026 0.000 1.205 867 W HN 0.671 nan 8.180 nan 0.000 0.551 868 D N 2.806 123.116 120.400 -0.149 0.000 2.339 868 D HA 0.135 4.683 4.640 -0.153 0.000 0.217 868 D C 1.622 177.516 176.300 -0.677 0.000 1.050 868 D CA 0.488 54.308 54.000 -0.300 0.000 0.856 868 D CB -0.182 40.573 40.800 -0.075 0.000 0.922 868 D HN 0.748 nan 8.370 nan 0.000 0.518 869 G N 0.247 108.039 108.800 -1.681 0.000 2.225 869 G HA2 -0.299 3.569 3.960 -0.153 0.000 0.254 869 G HA3 -0.299 3.569 3.960 -0.153 0.000 0.254 869 G C 0.065 174.640 174.900 -0.542 0.000 0.988 869 G CA 0.168 44.295 45.100 -1.622 0.000 0.625 869 G HN 0.597 nan 8.290 nan 0.000 0.527 870 D N 0.615 120.908 120.400 -0.178 0.000 2.362 870 D HA 0.419 4.967 4.640 -0.153 0.000 0.238 870 D C 1.789 178.298 176.300 0.349 0.000 1.212 870 D CA 0.535 54.512 54.000 -0.037 0.000 0.902 870 D CB 0.475 41.011 40.800 -0.440 0.000 1.180 870 D HN 0.498 nan 8.370 nan 0.000 0.445 871 K N 0.795 121.284 120.400 0.149 0.000 2.354 871 K HA 0.028 4.256 4.320 -0.153 0.000 0.194 871 K C -0.156 176.641 176.600 0.328 0.000 1.038 871 K CA -0.248 56.211 56.287 0.286 0.000 1.052 871 K CB -0.065 32.527 32.500 0.154 0.000 0.861 871 K HN 0.430 nan 8.250 nan 0.000 0.535 872 Y N 2.127 122.501 120.300 0.123 0.000 2.988 872 Y HA -0.221 4.238 4.550 -0.153 0.000 0.193 872 Y C -0.339 175.578 175.900 0.028 0.000 1.388 872 Y CA 0.699 58.838 58.100 0.065 0.000 0.904 872 Y CB -2.032 36.514 38.460 0.144 0.000 1.297 872 Y HN 0.434 nan 8.280 nan 0.000 0.432 873 E N 2.456 122.681 120.200 0.042 0.000 1.979 873 E HA 0.326 4.585 4.350 -0.153 0.000 0.285 873 E C 0.803 177.358 176.600 -0.075 0.000 1.188 873 E CA 0.060 56.483 56.400 0.038 0.000 1.214 873 E CB -0.359 29.361 29.700 0.033 0.000 1.210 873 E HN 0.633 nan 8.360 nan 0.000 0.477 874 I N -0.871 119.538 120.570 -0.268 0.000 3.817 874 I HA 0.311 4.389 4.170 -0.153 0.000 0.325 874 I C -0.911 174.865 176.117 -0.568 0.000 1.550 874 I CA -0.715 60.338 61.300 -0.411 0.000 1.100 874 I CB 0.031 37.757 38.000 -0.458 0.000 1.216 874 I HN 0.065 nan 8.210 nan 0.000 0.481 875 Y N 0.000 120.350 120.300 0.084 0.000 2.660 875 Y HA 0.000 4.458 4.550 -0.153 0.000 0.201 875 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 875 Y CB 0.000 38.506 38.460 0.076 0.000 1.050 875 Y HN 0.000 nan 8.280 nan 0.000 0.758