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 1vlf_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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 G N -1.029 107.785 108.800 0.022 0.000 2.561 2 G HA2 0.707 4.559 3.960 -0.180 0.000 0.310 2 G HA3 0.707 4.559 3.960 -0.180 0.000 0.310 2 G C -1.591 173.324 174.900 0.025 0.000 1.292 2 G CA -0.629 44.486 45.100 0.025 0.000 0.811 2 G HN -0.083 nan 8.290 nan 0.000 0.482 3 E N -0.743 119.473 120.200 0.027 0.000 2.239 3 E HA 0.554 4.795 4.350 -0.180 0.000 0.261 3 E C -0.158 176.466 176.600 0.039 0.000 1.016 3 E CA -0.707 55.711 56.400 0.029 0.000 0.882 3 E CB 2.118 31.832 29.700 0.023 0.000 1.190 3 E HN 0.240 nan 8.360 nan 0.000 0.415 4 V N 1.322 121.265 119.914 0.050 0.000 2.583 4 V HA 0.165 4.177 4.120 -0.180 0.000 0.287 4 V C 0.177 176.304 176.094 0.056 0.000 1.051 4 V CA -0.351 61.994 62.300 0.076 0.000 1.010 4 V CB 1.210 33.103 31.823 0.117 0.000 0.988 4 V HN 0.296 nan 8.190 nan 0.000 0.478 5 V N 5.446 125.381 119.914 0.036 0.000 2.604 5 V HA 0.494 4.505 4.120 -0.180 0.000 0.305 5 V C 0.087 176.109 176.094 -0.119 0.000 1.043 5 V CA -0.909 61.375 62.300 -0.027 0.000 0.888 5 V CB 1.968 33.781 31.823 -0.017 0.000 0.995 5 V HN 0.841 nan 8.190 nan 0.000 0.429 6 R N 4.099 124.457 120.500 -0.237 0.000 2.207 6 R HA 0.665 4.897 4.340 -0.180 0.000 0.334 6 R C -1.210 174.926 176.300 -0.273 0.000 1.013 6 R CA -0.283 55.531 56.100 -0.477 0.000 0.858 6 R CB 0.525 30.416 30.300 -0.682 0.000 1.094 6 R HN 0.678 nan 8.270 nan 0.000 0.457 7 L N 1.914 123.025 121.223 -0.187 0.000 2.299 7 L HA 0.604 4.836 4.340 -0.180 0.000 0.268 7 L C 0.213 177.098 176.870 0.026 0.000 1.012 7 L CA -1.039 53.754 54.840 -0.078 0.000 0.816 7 L CB 2.209 44.228 42.059 -0.066 0.000 1.355 7 L HN 0.669 nan 8.230 nan 0.000 0.457 8 T N -2.108 112.449 114.554 0.005 0.000 2.908 8 T HA 0.601 4.843 4.350 -0.180 0.000 0.290 8 T C -0.654 173.993 174.700 -0.088 0.000 1.034 8 T CA -0.685 61.420 62.100 0.008 0.000 1.010 8 T CB 2.408 71.291 68.868 0.025 0.000 1.068 8 T HN 0.569 nan 8.240 nan 0.000 0.481 9 N N -0.384 118.233 118.700 -0.139 0.000 3.339 9 N HA 0.561 5.193 4.740 -0.180 0.000 0.275 9 N C -1.603 173.779 175.510 -0.214 0.000 1.514 9 N CA -0.430 52.462 53.050 -0.263 0.000 0.879 9 N CB 1.869 39.973 38.487 -0.637 0.000 1.557 9 N HN 0.784 nan 8.380 nan 0.000 0.524 10 S N -1.147 114.418 115.700 -0.224 0.000 2.790 10 S HA 0.862 5.224 4.470 -0.180 0.000 0.292 10 S C -1.591 172.951 174.600 -0.097 0.000 1.197 10 S CA 0.099 58.234 58.200 -0.107 0.000 0.851 10 S CB 0.702 63.968 63.200 0.110 0.000 1.217 10 S HN 0.954 nan 8.310 nan 0.000 0.526 11 S N -0.585 114.984 115.700 -0.218 0.000 2.655 11 S HA 0.330 4.692 4.470 -0.180 0.000 0.266 11 S C 0.411 174.701 174.600 -0.517 0.000 1.149 11 S CA 0.181 58.264 58.200 -0.195 0.000 0.818 11 S CB 0.288 63.374 63.200 -0.190 0.000 1.130 11 S HN 1.177 nan 8.310 nan 0.000 0.476 12 T N -2.083 112.359 114.554 -0.187 0.000 3.163 12 T HA 0.260 4.502 4.350 -0.180 0.000 0.260 12 T C 1.253 176.024 174.700 0.119 0.000 1.156 12 T CA 0.950 62.992 62.100 -0.097 0.000 1.072 12 T CB -0.686 68.355 68.868 0.288 0.000 0.937 12 T HN 1.216 nan 8.240 nan 0.000 0.528 13 G N -0.250 108.563 108.800 0.021 0.000 3.377 13 G HA2 0.580 4.432 3.960 -0.180 0.000 0.257 13 G HA3 0.580 4.432 3.960 -0.180 0.000 0.257 13 G C 0.539 175.340 174.900 -0.165 0.000 1.038 13 G CA -0.109 44.967 45.100 -0.041 0.000 0.809 13 G HN 0.974 nan 8.290 nan 0.000 0.526 14 G N -0.302 108.351 108.800 -0.245 0.000 2.459 14 G HA2 0.148 3.999 3.960 -0.180 0.000 0.685 14 G HA3 0.148 3.999 3.960 -0.180 0.000 0.685 14 G C -3.376 171.195 174.900 -0.549 0.000 1.303 14 G CA -0.936 43.880 45.100 -0.474 0.000 0.907 14 G HN 0.122 nan 8.290 nan 0.000 0.632 15 P HA 0.527 nan 4.420 nan 0.000 0.272 15 P C 0.059 177.111 177.300 -0.414 0.000 1.223 15 P CA -0.111 62.686 63.100 -0.504 0.000 0.784 15 P CB 1.359 32.723 31.700 -0.560 0.000 0.923 16 V N -1.753 117.971 119.914 -0.316 0.000 3.147 16 V HA 0.560 4.572 4.120 -0.180 0.000 0.306 16 V C -1.208 174.764 176.094 -0.202 0.000 1.209 16 V CA -1.034 61.131 62.300 -0.226 0.000 1.023 16 V CB 1.772 33.594 31.823 -0.002 0.000 1.059 16 V HN 0.282 nan 8.190 nan 0.000 0.435 17 F N 1.284 121.204 119.950 -0.049 0.000 2.408 17 F HA 0.735 5.154 4.527 -0.180 0.000 0.344 17 F C 0.051 175.846 175.800 -0.010 0.000 1.112 17 F CA -0.908 57.032 58.000 -0.100 0.000 1.096 17 F CB 2.139 41.070 39.000 -0.115 0.000 1.129 17 F HN 0.381 nan 8.300 nan 0.000 0.486 18 V N 4.638 124.637 119.914 0.142 0.000 2.378 18 V HA 0.218 4.230 4.120 -0.180 0.000 0.288 18 V C -0.872 175.232 176.094 0.015 0.000 1.016 18 V CA -1.004 61.401 62.300 0.175 0.000 0.840 18 V CB 0.895 32.858 31.823 0.233 0.000 0.994 18 V HN 0.450 nan 8.190 nan 0.000 0.431 19 Y N 3.701 124.063 120.300 0.103 0.000 2.365 19 Y HA 0.554 4.995 4.550 -0.181 0.000 0.340 19 Y C 0.260 176.203 175.900 0.071 0.000 1.016 19 Y CA -0.428 57.709 58.100 0.061 0.000 1.196 19 Y CB 1.394 39.879 38.460 0.041 0.000 1.167 19 Y HN 0.373 nan 8.280 nan 0.000 0.509 20 V N 4.398 124.396 119.914 0.141 0.000 2.680 20 V HA 0.537 4.549 4.120 -0.180 0.000 0.309 20 V C -0.611 175.541 176.094 0.097 0.000 1.052 20 V CA -1.361 61.010 62.300 0.119 0.000 0.908 20 V CB 2.085 33.958 31.823 0.083 0.000 1.001 20 V HN 0.653 nan 8.190 nan 0.000 0.431 21 K N 2.421 122.876 120.400 0.092 0.000 2.513 21 K HA 0.376 4.588 4.320 -0.180 0.000 0.251 21 K C -0.874 175.761 176.600 0.058 0.000 0.939 21 K CA -0.514 55.814 56.287 0.069 0.000 0.793 21 K CB 1.437 33.975 32.500 0.064 0.000 1.241 21 K HN 0.717 nan 8.250 nan 0.000 0.431 22 D N 3.342 123.771 120.400 0.049 0.000 2.686 22 D HA -0.198 4.334 4.640 -0.180 0.000 0.235 22 D C 0.592 176.922 176.300 0.050 0.000 1.160 22 D CA 1.889 55.914 54.000 0.043 0.000 0.645 22 D CB -1.147 39.672 40.800 0.031 0.000 1.039 22 D HN 1.110 nan 8.370 nan 0.000 0.423 23 G N -0.119 108.718 108.800 0.063 0.000 2.155 23 G HA2 -0.370 3.482 3.960 -0.180 0.000 0.257 23 G HA3 -0.370 3.482 3.960 -0.180 0.000 0.257 23 G C 0.244 175.207 174.900 0.105 0.000 0.983 23 G CA 0.914 46.060 45.100 0.076 0.000 0.676 23 G HN 0.660 nan 8.290 nan 0.000 0.528 24 K N 0.055 120.519 120.400 0.107 0.000 2.378 24 K HA 0.662 4.874 4.320 -0.180 0.000 0.252 24 K C 0.190 176.900 176.600 0.184 0.000 0.931 24 K CA -1.256 55.120 56.287 0.148 0.000 0.794 24 K CB 1.028 33.560 32.500 0.054 0.000 1.181 24 K HN 0.104 nan 8.250 nan 0.000 0.425 25 I N 6.306 127.049 120.570 0.287 0.000 2.452 25 I HA 0.024 4.086 4.170 -0.180 0.000 0.287 25 I C 1.182 177.432 176.117 0.220 0.000 1.079 25 I CA -0.020 61.425 61.300 0.242 0.000 1.387 25 I CB 0.695 38.819 38.000 0.207 0.000 1.404 25 I HN 0.682 nan 8.210 nan 0.000 0.522 26 I N 5.832 126.511 120.570 0.182 0.000 2.494 26 I HA 0.033 4.095 4.170 -0.180 0.000 0.250 26 I C 0.946 177.140 176.117 0.130 0.000 1.112 26 I CA 0.574 61.957 61.300 0.138 0.000 1.438 26 I CB 0.009 38.079 38.000 0.116 0.000 1.111 26 I HN 0.669 nan 8.210 nan 0.000 0.431 27 R N 0.279 120.882 120.500 0.173 0.000 2.728 27 R HA 0.614 4.846 4.340 -0.180 0.000 0.274 27 R C -1.751 174.692 176.300 0.237 0.000 1.032 27 R CA -0.822 55.369 56.100 0.151 0.000 0.866 27 R CB 1.322 31.650 30.300 0.047 0.000 1.263 27 R HN -0.131 nan 8.270 nan 0.000 0.475 28 M N 1.546 121.262 119.600 0.194 0.000 2.327 28 M HA 0.425 4.797 4.480 -0.180 0.000 0.298 28 M C -0.998 175.408 176.300 0.177 0.000 1.065 28 M CA -0.735 54.697 55.300 0.220 0.000 0.916 28 M CB 2.722 35.422 32.600 0.166 0.000 1.630 28 M HN 0.951 nan 8.290 nan 0.000 0.442 29 T N 0.303 114.984 114.554 0.210 0.000 2.883 29 T HA 0.775 5.017 4.350 -0.180 0.000 0.296 29 T C -3.035 171.701 174.700 0.060 0.000 1.117 29 T CA -2.035 60.151 62.100 0.142 0.000 1.006 29 T CB 2.105 71.094 68.868 0.202 0.000 1.191 29 T HN 0.226 nan 8.240 nan 0.000 0.508 30 P HA 0.327 nan 4.420 nan 0.000 0.272 30 P C -0.629 176.582 177.300 -0.147 0.000 1.254 30 P CA -0.491 62.543 63.100 -0.110 0.000 0.795 30 P CB 0.307 31.957 31.700 -0.083 0.000 1.022 31 M N 0.840 120.239 119.600 -0.336 0.000 2.268 31 M HA 0.252 4.624 4.480 -0.180 0.000 0.344 31 M C -0.288 175.870 176.300 -0.238 0.000 1.106 31 M CA -0.289 54.722 55.300 -0.481 0.000 1.010 31 M CB 1.024 33.060 32.600 -0.941 0.000 1.649 31 M HN 0.158 nan 8.290 nan 0.000 0.443 32 D N 3.301 123.756 120.400 0.092 0.000 2.198 32 D HA 0.366 4.898 4.640 -0.180 0.000 0.245 32 D C -0.748 175.693 176.300 0.234 0.000 1.079 32 D CA 0.058 54.088 54.000 0.049 0.000 0.854 32 D CB 1.175 42.048 40.800 0.121 0.000 1.148 32 D HN 0.413 nan 8.370 nan 0.000 0.456 33 F N 0.679 120.642 119.950 0.023 0.000 2.382 33 F HA 0.071 4.489 4.527 -0.182 0.000 0.331 33 F C 1.277 177.132 175.800 0.091 0.000 1.121 33 F CA -0.679 57.358 58.000 0.061 0.000 1.183 33 F CB 1.087 40.062 39.000 -0.041 0.000 1.207 33 F HN 0.104 nan 8.300 nan 0.000 0.555 34 D N 2.152 122.747 120.400 0.324 0.000 2.427 34 D HA 0.081 4.613 4.640 -0.180 0.000 0.226 34 D C 0.310 176.683 176.300 0.121 0.000 1.076 34 D CA -0.386 53.725 54.000 0.185 0.000 0.849 34 D CB 0.755 41.655 40.800 0.165 0.000 1.052 34 D HN 0.409 nan 8.370 nan 0.000 0.515 35 D N 2.766 123.226 120.400 0.100 0.000 2.354 35 D HA -0.126 4.406 4.640 -0.180 0.000 0.216 35 D C 1.540 177.863 176.300 0.039 0.000 0.970 35 D CA 0.556 54.594 54.000 0.065 0.000 0.905 35 D CB 0.245 41.081 40.800 0.059 0.000 0.903 35 D HN 0.537 nan 8.370 nan 0.000 0.508 36 A N 0.353 123.197 122.820 0.041 0.000 2.067 36 A HA 0.010 4.222 4.320 -0.180 0.000 0.217 36 A C 2.149 179.745 177.584 0.020 0.000 1.156 36 A CA 1.188 53.242 52.037 0.029 0.000 0.683 36 A CB 0.110 19.127 19.000 0.028 0.000 0.808 36 A HN 0.246 nan 8.150 nan 0.000 0.455 37 V N -4.699 115.223 119.914 0.014 0.000 3.497 37 V HA 0.263 4.274 4.120 -0.180 0.000 0.272 37 V C -0.698 175.366 176.094 -0.049 0.000 1.474 37 V CA -0.266 62.030 62.300 -0.006 0.000 1.025 37 V CB 0.055 31.869 31.823 -0.015 0.000 0.820 37 V HN 0.152 nan 8.190 nan 0.000 0.437 38 D N 2.835 123.196 120.400 -0.066 0.000 2.233 38 D HA 0.676 5.208 4.640 -0.180 0.000 0.240 38 D C 0.520 176.720 176.300 -0.167 0.000 1.074 38 D CA 0.487 54.377 54.000 -0.184 0.000 0.838 38 D CB 1.982 42.641 40.800 -0.235 0.000 1.124 38 D HN 0.527 nan 8.370 nan 0.000 0.475 39 A N 3.891 126.572 122.820 -0.230 0.000 2.555 39 A HA 0.246 4.458 4.320 -0.180 0.000 0.233 39 A C -1.995 175.534 177.584 -0.092 0.000 1.060 39 A CA -0.566 51.378 52.037 -0.155 0.000 0.759 39 A CB -0.465 18.404 19.000 -0.218 0.000 0.995 39 A HN 0.335 nan 8.150 nan 0.000 0.506 40 P HA 0.152 nan 4.420 nan 0.000 0.268 40 P C -0.050 177.282 177.300 0.052 0.000 1.208 40 P CA 0.045 63.158 63.100 0.022 0.000 0.777 40 P CB 0.525 32.239 31.700 0.023 0.000 0.875 41 S N 0.974 116.715 115.700 0.069 0.000 2.655 41 S HA 0.325 4.687 4.470 -0.180 0.000 0.265 41 S C -0.008 174.564 174.600 -0.047 0.000 1.240 41 S CA -0.686 57.517 58.200 0.004 0.000 0.986 41 S CB 0.169 63.323 63.200 -0.077 0.000 0.985 41 S HN 0.500 nan 8.310 nan 0.000 0.562 42 W N 0.256 121.576 121.300 0.033 0.000 2.141 42 W HA 0.643 5.198 4.660 -0.176 0.000 0.354 42 W C -0.773 175.774 176.519 0.047 0.000 1.297 42 W CA -0.726 56.632 57.345 0.023 0.000 1.380 42 W CB -0.034 29.425 29.460 -0.002 0.000 1.168 42 W HN 0.384 nan 8.180 nan 0.000 0.639 43 K N 1.191 121.844 120.400 0.421 0.000 2.464 43 K HA 0.610 4.822 4.320 -0.180 0.000 0.253 43 K C -1.122 175.697 176.600 0.364 0.000 0.933 43 K CA -0.894 55.566 56.287 0.289 0.000 0.801 43 K CB 2.796 35.361 32.500 0.109 0.000 1.271 43 K HN 0.360 nan 8.250 nan 0.000 0.430 44 I N 2.307 123.081 120.570 0.340 0.000 2.447 44 I HA 0.212 4.274 4.170 -0.180 0.000 0.287 44 I C -0.856 175.372 176.117 0.185 0.000 1.023 44 I CA -0.855 60.593 61.300 0.248 0.000 1.083 44 I CB 2.070 40.226 38.000 0.261 0.000 1.245 44 I HN 0.470 nan 8.210 nan 0.000 0.434 45 E N 5.219 125.484 120.200 0.109 0.000 2.146 45 E HA 0.720 4.962 4.350 -0.180 0.000 0.282 45 E C -0.763 175.890 176.600 0.087 0.000 0.989 45 E CA -0.301 56.138 56.400 0.064 0.000 0.799 45 E CB 1.766 31.480 29.700 0.024 0.000 1.088 45 E HN 0.629 nan 8.360 nan 0.000 0.397 46 A N 3.449 126.352 122.820 0.139 0.000 2.488 46 A HA 0.533 4.745 4.320 -0.180 0.000 0.295 46 A C -0.564 177.105 177.584 0.141 0.000 1.045 46 A CA -0.866 51.248 52.037 0.127 0.000 0.703 46 A CB 0.811 19.890 19.000 0.132 0.000 1.271 46 A HN 0.696 nan 8.150 nan 0.000 0.400 47 R N 1.455 121.992 120.500 0.061 0.000 3.416 47 R HA -0.257 3.975 4.340 -0.180 0.000 0.263 47 R C 1.214 177.532 176.300 0.030 0.000 1.053 47 R CA 1.270 57.402 56.100 0.054 0.000 0.705 47 R CB -2.056 28.295 30.300 0.084 0.000 1.124 47 R HN 2.581 nan 8.270 nan 0.000 0.444 48 G N -0.706 108.096 108.800 0.003 0.000 2.284 48 G HA2 -0.402 3.450 3.960 -0.180 0.000 0.261 48 G HA3 -0.402 3.450 3.960 -0.180 0.000 0.261 48 G C 0.237 175.083 174.900 -0.090 0.000 0.997 48 G CA 1.096 46.178 45.100 -0.031 0.000 0.621 48 G HN 0.429 nan 8.290 nan 0.000 0.534 49 K N 0.455 120.771 120.400 -0.140 0.000 2.095 49 K HA 0.606 4.818 4.320 -0.180 0.000 0.252 49 K C -0.462 175.842 176.600 -0.494 0.000 0.977 49 K CA -0.207 55.852 56.287 -0.380 0.000 0.900 49 K CB 1.210 33.337 32.500 -0.622 0.000 1.060 49 K HN 0.064 nan 8.250 nan 0.000 0.449 50 T N 2.121 116.310 114.554 -0.607 0.000 2.770 50 T HA 0.421 4.663 4.350 -0.180 0.000 0.283 50 T C -0.932 173.338 174.700 -0.717 0.000 0.988 50 T CA -0.554 61.274 62.100 -0.453 0.000 0.957 50 T CB 0.083 68.807 68.868 -0.240 0.000 0.930 50 T HN 0.222 nan 8.240 nan 0.000 0.443 51 F N 1.785 121.535 119.950 -0.334 0.000 2.427 51 F HA 0.635 5.058 4.527 -0.174 0.000 0.346 51 F C 0.851 176.444 175.800 -0.345 0.000 1.120 51 F CA -0.698 56.904 58.000 -0.664 0.000 1.033 51 F CB 2.060 40.369 39.000 -1.151 0.000 1.126 51 F HN 0.361 nan 8.300 nan 0.000 0.462 52 T N 4.648 119.130 114.554 -0.119 0.000 2.956 52 T HA 0.472 4.714 4.350 -0.180 0.000 0.312 52 T C -2.856 171.858 174.700 0.023 0.000 1.151 52 T CA -1.773 60.203 62.100 -0.207 0.000 1.024 52 T CB 1.638 70.403 68.868 -0.172 0.000 1.140 52 T HN 0.333 nan 8.240 nan 0.000 0.473 53 P HA 0.422 nan 4.420 nan 0.000 0.274 53 P C -2.776 174.560 177.300 0.061 0.000 1.246 53 P CA -1.330 61.756 63.100 -0.022 0.000 0.795 53 P CB -0.479 31.100 31.700 -0.203 0.000 1.006 54 P HA 0.201 nan 4.420 nan 0.000 0.272 54 P C 0.252 177.544 177.300 -0.014 0.000 1.223 54 P CA -0.113 63.003 63.100 0.028 0.000 0.784 54 P CB 0.339 32.033 31.700 -0.010 0.000 0.923 55 R N 2.498 122.944 120.500 -0.090 0.000 4.792 55 R HA 0.178 4.410 4.340 -0.180 0.000 0.205 55 R C 0.384 176.265 176.300 -0.699 0.000 1.875 55 R CA 0.255 56.226 56.100 -0.216 0.000 1.588 55 R CB -0.571 29.724 30.300 -0.009 0.000 1.401 55 R HN 0.490 nan 8.270 nan 0.000 0.834 56 K N -0.099 119.765 120.400 -0.893 0.000 2.625 56 K HA 0.144 4.355 4.320 -0.180 0.000 0.284 56 K C -0.789 175.450 176.600 -0.603 0.000 0.984 56 K CA -0.492 55.263 56.287 -0.887 0.000 0.865 56 K CB 1.608 33.875 32.500 -0.388 0.000 1.468 56 K HN 0.115 nan 8.250 nan 0.000 0.407 57 T N -1.146 113.140 114.554 -0.447 0.000 2.884 57 T HA 0.665 4.907 4.350 -0.180 0.000 0.277 57 T C -0.020 174.627 174.700 -0.090 0.000 0.976 57 T CA -0.477 61.538 62.100 -0.142 0.000 0.956 57 T CB 1.244 69.981 68.868 -0.219 0.000 1.113 57 T HN 0.627 nan 8.240 nan 0.000 0.554 58 S N -0.203 115.508 115.700 0.019 0.000 2.632 58 S HA 0.800 5.162 4.470 -0.180 0.000 0.289 58 S C -0.505 174.092 174.600 -0.005 0.000 1.115 58 S CA -1.089 57.136 58.200 0.042 0.000 0.889 58 S CB 1.079 64.369 63.200 0.149 0.000 1.116 58 S HN 1.189 nan 8.310 nan 0.000 0.486 59 I N -1.763 118.807 120.570 -0.000 0.000 3.002 59 I HA 0.943 5.004 4.170 -0.180 0.000 0.310 59 I C -0.228 175.791 176.117 -0.164 0.000 1.087 59 I CA -1.674 59.561 61.300 -0.109 0.000 1.017 59 I CB 1.593 39.525 38.000 -0.114 0.000 1.226 59 I HN 0.847 nan 8.210 nan 0.000 0.443 60 A N 3.217 125.791 122.820 -0.410 0.000 2.279 60 A HA 0.674 4.886 4.320 -0.180 0.000 0.303 60 A C -1.975 175.308 177.584 -0.502 0.000 1.108 60 A CA -1.643 49.974 52.037 -0.699 0.000 0.830 60 A CB 0.117 18.332 19.000 -1.308 0.000 1.106 60 A HN 0.698 nan 8.150 nan 0.000 0.493 61 P HA -0.206 nan 4.420 nan 0.000 0.216 61 P C 0.863 178.123 177.300 -0.066 0.000 1.153 61 P CA 2.066 65.133 63.100 -0.056 0.000 0.858 61 P CB -0.228 31.574 31.700 0.171 0.000 0.789 62 Y N -2.394 117.942 120.300 0.060 0.000 2.421 62 Y HA -0.024 4.417 4.550 -0.181 0.000 0.292 62 Y C 1.930 177.908 175.900 0.130 0.000 1.136 62 Y CA 1.070 59.208 58.100 0.064 0.000 1.255 62 Y CB -2.250 36.227 38.460 0.029 0.000 0.991 62 Y HN -0.161 nan 8.280 nan 0.000 0.552 63 T N 0.252 114.779 114.554 -0.044 0.000 3.009 63 T HA 0.109 4.351 4.350 -0.180 0.000 0.258 63 T C 2.231 176.976 174.700 0.075 0.000 1.063 63 T CA 0.906 63.032 62.100 0.044 0.000 1.139 63 T CB -0.381 68.419 68.868 -0.114 0.000 0.890 63 T HN 0.534 nan 8.240 nan 0.000 0.471 64 A N 1.166 123.999 122.820 0.022 0.000 1.933 64 A HA 0.139 4.350 4.320 -0.180 0.000 0.218 64 A C 2.185 179.841 177.584 0.120 0.000 1.175 64 A CA 1.644 53.716 52.037 0.059 0.000 0.628 64 A CB -0.780 18.244 19.000 0.041 0.000 0.814 64 A HN 0.498 nan 8.150 nan 0.000 0.444 65 G N -2.787 106.100 108.800 0.145 0.000 3.502 65 G HA2 0.268 4.120 3.960 -0.180 0.000 0.267 65 G HA3 0.268 4.120 3.960 -0.180 0.000 0.267 65 G C 0.753 175.683 174.900 0.050 0.000 1.090 65 G CA 0.128 45.339 45.100 0.185 0.000 0.795 65 G HN 0.338 nan 8.290 nan 0.000 0.535 66 F N 1.317 121.228 119.950 -0.065 0.000 2.250 66 F HA 0.003 4.422 4.527 -0.180 0.000 0.301 66 F C 2.401 178.051 175.800 -0.251 0.000 1.077 66 F CA 1.424 59.340 58.000 -0.139 0.000 1.348 66 F CB 0.293 39.219 39.000 -0.123 0.000 1.040 66 F HN 0.199 nan 8.300 nan 0.000 0.509 67 K N 0.096 120.398 120.400 -0.164 0.000 2.152 67 K HA -0.193 4.018 4.320 -0.180 0.000 0.206 67 K C 2.172 178.560 176.600 -0.354 0.000 1.048 67 K CA 1.588 57.725 56.287 -0.250 0.000 0.933 67 K CB -0.286 32.202 32.500 -0.022 0.000 0.721 67 K HN 0.391 nan 8.250 nan 0.000 0.447 68 S N -0.179 115.197 115.700 -0.540 0.000 2.515 68 S HA -0.083 4.279 4.470 -0.180 0.000 0.231 68 S C 1.793 176.117 174.600 -0.459 0.000 0.987 68 S CA 0.726 58.504 58.200 -0.703 0.000 0.936 68 S CB -0.107 62.199 63.200 -1.489 0.000 0.766 68 S HN 0.292 nan 8.310 nan 0.000 0.528 69 M N 0.428 119.699 119.600 -0.549 0.000 2.357 69 M HA 0.273 4.645 4.480 -0.180 0.000 0.266 69 M C 1.926 178.121 176.300 -0.175 0.000 1.095 69 M CA 0.803 55.813 55.300 -0.483 0.000 1.156 69 M CB -0.305 31.754 32.600 -0.902 0.000 1.365 69 M HN 0.284 nan 8.290 nan 0.000 0.447 70 I N -0.814 119.486 120.570 -0.450 0.000 2.179 70 I HA -0.265 3.797 4.170 -0.180 0.000 0.242 70 I C 1.068 177.024 176.117 -0.270 0.000 1.088 70 I CA 1.402 62.468 61.300 -0.389 0.000 1.357 70 I CB -0.227 37.374 38.000 -0.666 0.000 1.051 70 I HN 0.226 nan 8.210 nan 0.000 0.409 71 Y N 0.788 121.035 120.300 -0.088 0.000 2.645 71 Y HA 0.236 4.678 4.550 -0.180 0.000 0.307 71 Y C 1.247 177.126 175.900 -0.036 0.000 1.151 71 Y CA -0.743 57.326 58.100 -0.051 0.000 1.291 71 Y CB -0.627 37.801 38.460 -0.053 0.000 1.135 71 Y HN -0.069 nan 8.280 nan 0.000 0.523 72 S N 1.091 116.861 115.700 0.116 0.000 2.560 72 S HA -0.036 4.326 4.470 -0.180 0.000 0.284 72 S C 1.044 175.717 174.600 0.123 0.000 1.327 72 S CA -0.358 57.906 58.200 0.106 0.000 1.055 72 S CB 0.477 63.779 63.200 0.169 0.000 0.868 72 S HN 0.579 nan 8.310 nan 0.000 0.506 73 D N 3.716 124.165 120.400 0.082 0.000 2.363 73 D HA -0.007 4.525 4.640 -0.180 0.000 0.226 73 D C 1.030 177.395 176.300 0.109 0.000 1.020 73 D CA 0.527 54.556 54.000 0.048 0.000 0.892 73 D CB -0.193 40.607 40.800 0.001 0.000 0.900 73 D HN 0.510 nan 8.370 nan 0.000 0.531 74 L N -0.745 120.611 121.223 0.221 0.000 2.667 74 L HA 0.268 4.500 4.340 -0.180 0.000 0.232 74 L C 0.752 177.874 176.870 0.420 0.000 1.138 74 L CA -0.682 54.391 54.840 0.390 0.000 0.921 74 L CB 0.066 42.317 42.059 0.321 0.000 1.180 74 L HN -0.106 nan 8.230 nan 0.000 0.487 75 R N 1.443 122.119 120.500 0.293 0.000 2.537 75 R HA 0.157 4.389 4.340 -0.180 0.000 0.280 75 R C -0.188 176.139 176.300 0.044 0.000 1.058 75 R CA 0.077 56.238 56.100 0.102 0.000 1.057 75 R CB 0.195 30.507 30.300 0.021 0.000 0.973 75 R HN 0.053 nan 8.270 nan 0.000 0.438 76 I N 8.658 129.184 120.570 -0.072 0.000 2.581 76 I HA 0.052 4.114 4.170 -0.180 0.000 0.285 76 I C -1.122 174.878 176.117 -0.196 0.000 1.129 76 I CA -1.258 59.972 61.300 -0.116 0.000 1.397 76 I CB 1.163 39.068 38.000 -0.159 0.000 1.399 76 I HN 0.678 nan 8.210 nan 0.000 0.537 77 P HA -0.078 nan 4.420 nan 0.000 0.222 77 P C -0.701 176.372 177.300 -0.380 0.000 1.153 77 P CA 1.411 64.235 63.100 -0.459 0.000 0.798 77 P CB 0.253 31.517 31.700 -0.727 0.000 0.796 78 Y N -5.850 114.408 120.300 -0.069 0.000 2.774 78 Y HA 0.608 5.050 4.550 -0.180 0.000 0.346 78 Y C -3.264 172.463 175.900 -0.287 0.000 1.222 78 Y CA -3.990 54.019 58.100 -0.152 0.000 1.088 78 Y CB -0.880 37.515 38.460 -0.108 0.000 1.354 78 Y HN -0.384 nan 8.280 nan 0.000 0.455 79 P HA 0.231 nan 4.420 nan 0.000 0.264 79 P C -0.815 176.454 177.300 -0.052 0.000 1.183 79 P CA 0.631 63.500 63.100 -0.384 0.000 0.763 79 P CB 0.360 31.645 31.700 -0.691 0.000 0.807 80 M N 2.287 121.856 119.600 -0.050 0.000 2.591 80 M HA 0.470 4.842 4.480 -0.180 0.000 0.306 80 M C -0.162 176.223 176.300 0.142 0.000 1.190 80 M CA -0.627 54.721 55.300 0.080 0.000 0.889 80 M CB 2.920 35.529 32.600 0.015 0.000 1.728 80 M HN 0.100 nan 8.290 nan 0.000 0.458 81 K N 1.514 122.068 120.400 0.257 0.000 2.443 81 K HA 0.472 4.684 4.320 -0.180 0.000 0.252 81 K C -1.138 175.617 176.600 0.258 0.000 0.933 81 K CA -0.777 55.672 56.287 0.269 0.000 0.792 81 K CB 2.181 34.797 32.500 0.193 0.000 1.185 81 K HN 0.755 nan 8.250 nan 0.000 0.425 82 R N 3.714 124.301 120.500 0.145 0.000 2.458 82 R HA 0.005 4.236 4.340 -0.180 0.000 0.303 82 R C 0.465 176.752 176.300 -0.021 0.000 1.013 82 R CA 0.481 56.437 56.100 -0.240 0.000 1.026 82 R CB 0.544 30.729 30.300 -0.191 0.000 0.948 82 R HN 0.691 nan 8.270 nan 0.000 0.417 83 K N 1.420 121.762 120.400 -0.097 0.000 2.063 83 K HA -0.150 4.062 4.320 -0.180 0.000 0.208 83 K C 1.623 178.234 176.600 0.019 0.000 1.048 83 K CA 2.088 58.367 56.287 -0.013 0.000 0.928 83 K CB 0.012 32.493 32.500 -0.032 0.000 0.713 83 K HN 0.700 nan 8.250 nan 0.000 0.442 84 S N 0.374 116.080 115.700 0.010 0.000 2.603 84 S HA -0.046 4.316 4.470 -0.180 0.000 0.229 84 S C 0.270 174.941 174.600 0.118 0.000 0.972 84 S CA -0.173 58.052 58.200 0.042 0.000 0.935 84 S CB -0.402 62.813 63.200 0.025 0.000 0.769 84 S HN 0.215 nan 8.310 nan 0.000 0.536 85 F N 2.825 122.774 119.950 -0.001 0.000 2.385 85 F HA 0.572 4.991 4.527 -0.180 0.000 0.360 85 F C -0.724 175.103 175.800 0.045 0.000 1.122 85 F CA -1.446 56.580 58.000 0.043 0.000 1.090 85 F CB 1.111 40.160 39.000 0.082 0.000 1.150 85 F HN -0.040 nan 8.300 nan 0.000 0.472 86 D N 8.664 128.680 120.400 -0.640 0.000 2.471 86 D HA 0.387 4.918 4.640 -0.180 0.000 0.245 86 D C -2.134 173.706 176.300 -0.766 0.000 1.116 86 D CA -2.541 51.124 54.000 -0.558 0.000 0.853 86 D CB 2.242 42.893 40.800 -0.247 0.000 1.123 86 D HN 0.206 nan 8.370 nan 0.000 0.540 87 P HA -0.101 nan 4.420 nan 0.000 0.216 87 P C 0.035 177.186 177.300 -0.248 0.000 1.153 87 P CA 1.211 64.017 63.100 -0.490 0.000 0.858 87 P CB 0.250 31.803 31.700 -0.245 0.000 0.789 88 N N -1.651 116.937 118.700 -0.187 0.000 2.279 88 N HA 0.260 4.892 4.740 -0.180 0.000 0.226 88 N C 0.712 176.166 175.510 -0.093 0.000 1.126 88 N CA 0.125 53.111 53.050 -0.105 0.000 0.846 88 N CB 0.486 38.930 38.487 -0.070 0.000 1.050 88 N HN 0.139 nan 8.380 nan 0.000 0.502 89 G N -0.779 107.945 108.800 -0.127 0.000 3.198 89 G HA2 0.151 4.003 3.960 -0.180 0.000 0.166 89 G HA3 0.151 4.003 3.960 -0.180 0.000 0.166 89 G C -1.121 173.728 174.900 -0.085 0.000 1.134 89 G CA -0.447 44.600 45.100 -0.088 0.000 0.941 89 G HN -0.078 nan 8.290 nan 0.000 0.639 90 E N 1.188 121.347 120.200 -0.069 0.000 2.217 90 E HA 0.226 4.468 4.350 -0.180 0.000 0.279 90 E C 0.914 177.481 176.600 -0.054 0.000 1.068 90 E CA -0.135 56.244 56.400 -0.036 0.000 0.882 90 E CB 1.604 31.296 29.700 -0.013 0.000 1.039 90 E HN 0.404 nan 8.360 nan 0.000 0.418 91 R N 2.119 122.621 120.500 0.003 0.000 2.240 91 R HA 0.026 4.258 4.340 -0.180 0.000 0.203 91 R C -0.095 176.346 176.300 0.235 0.000 1.011 91 R CA -0.169 55.993 56.100 0.104 0.000 1.007 91 R CB 0.058 30.507 30.300 0.248 0.000 0.911 91 R HN 0.462 nan 8.270 nan 0.000 0.468 92 N N 0.880 119.662 118.700 0.137 0.000 2.669 92 N HA -0.126 4.506 4.740 -0.180 0.000 0.266 92 N C -2.217 173.391 175.510 0.163 0.000 1.024 92 N CA 0.377 53.502 53.050 0.125 0.000 0.766 92 N CB -0.522 38.023 38.487 0.098 0.000 0.898 92 N HN 0.202 nan 8.380 nan 0.000 0.548 93 P HA -0.187 nan 4.420 nan 0.000 0.216 93 P C 1.736 179.125 177.300 0.149 0.000 1.150 93 P CA 1.171 64.375 63.100 0.173 0.000 0.837 93 P CB 0.128 31.917 31.700 0.149 0.000 0.786 94 Q N -0.041 119.826 119.800 0.113 0.000 2.508 94 Q HA -0.103 4.128 4.340 -0.180 0.000 0.214 94 Q C 1.317 177.379 176.000 0.104 0.000 0.979 94 Q CA 1.323 57.187 55.803 0.102 0.000 0.911 94 Q CB -1.149 27.632 28.738 0.071 0.000 0.969 94 Q HN 0.342 nan 8.270 nan 0.000 0.504 95 L N 0.639 121.922 121.223 0.101 0.000 2.667 95 L HA 0.271 4.503 4.340 -0.180 0.000 0.232 95 L C 0.523 177.431 176.870 0.063 0.000 1.138 95 L CA -0.324 54.559 54.840 0.071 0.000 0.921 95 L CB 0.224 42.314 42.059 0.051 0.000 1.180 95 L HN -0.021 nan 8.230 nan 0.000 0.487 96 R N 0.678 121.250 120.500 0.120 0.000 2.401 96 R HA 0.262 4.494 4.340 -0.180 0.000 0.299 96 R C 1.102 177.473 176.300 0.118 0.000 1.064 96 R CA 0.717 56.895 56.100 0.130 0.000 1.000 96 R CB 0.414 30.864 30.300 0.250 0.000 0.973 96 R HN 0.287 nan 8.270 nan 0.000 0.438 97 G N 1.806 110.522 108.800 -0.139 0.000 2.159 97 G HA2 -0.375 3.477 3.960 -0.180 0.000 0.256 97 G HA3 -0.375 3.477 3.960 -0.180 0.000 0.256 97 G C 0.928 175.719 174.900 -0.182 0.000 0.977 97 G CA 0.292 45.129 45.100 -0.440 0.000 0.652 97 G HN 0.720 nan 8.290 nan 0.000 0.531 98 A N 0.182 122.953 122.820 -0.081 0.000 1.940 98 A HA 0.249 4.461 4.320 -0.180 0.000 0.219 98 A C 2.807 180.360 177.584 -0.052 0.000 1.176 98 A CA 2.414 54.429 52.037 -0.037 0.000 0.631 98 A CB -0.975 18.012 19.000 -0.022 0.000 0.814 98 A HN 1.654 nan 8.150 nan 0.000 0.446 99 G N -0.318 108.437 108.800 -0.076 0.000 2.421 99 G HA2 -0.142 3.710 3.960 -0.180 0.000 0.216 99 G HA3 -0.142 3.710 3.960 -0.180 0.000 0.216 99 G C 1.380 176.247 174.900 -0.054 0.000 1.171 99 G CA 1.117 46.196 45.100 -0.036 0.000 0.775 99 G HN 0.335 nan 8.290 nan 0.000 0.543 100 L N 1.430 122.570 121.223 -0.137 0.000 2.042 100 L HA -0.033 4.199 4.340 -0.180 0.000 0.210 100 L C 3.035 179.846 176.870 -0.097 0.000 1.076 100 L CA 1.723 56.465 54.840 -0.163 0.000 0.749 100 L CB -1.114 40.771 42.059 -0.289 0.000 0.893 100 L HN 0.189 nan 8.230 nan 0.000 0.432 101 S N -0.298 115.367 115.700 -0.058 0.000 2.442 101 S HA -0.158 4.203 4.470 -0.180 0.000 0.236 101 S C 1.352 175.948 174.600 -0.006 0.000 1.007 101 S CA 1.198 59.394 58.200 -0.007 0.000 0.965 101 S CB -0.220 62.996 63.200 0.026 0.000 0.773 101 S HN 0.606 nan 8.310 nan 0.000 0.504 102 K N 0.211 120.604 120.400 -0.012 0.000 2.537 102 K HA 0.339 4.551 4.320 -0.180 0.000 0.206 102 K C -0.507 176.094 176.600 0.003 0.000 1.041 102 K CA -0.218 56.070 56.287 0.001 0.000 1.090 102 K CB 0.266 32.771 32.500 0.008 0.000 0.833 102 K HN -0.143 nan 8.250 nan 0.000 0.493 103 Q N 1.214 121.005 119.800 -0.015 0.000 2.457 103 Q HA -0.199 4.033 4.340 -0.180 0.000 0.283 103 Q C -1.029 174.992 176.000 0.034 0.000 1.234 103 Q CA 1.555 57.353 55.803 -0.009 0.000 0.877 103 Q CB -1.773 26.960 28.738 -0.007 0.000 1.250 103 Q HN 0.621 nan 8.270 nan 0.000 0.481 104 D N -2.305 118.123 120.400 0.047 0.000 2.714 104 D HA 0.272 4.804 4.640 -0.180 0.000 0.264 104 D C -2.133 174.249 176.300 0.137 0.000 1.231 104 D CA -1.863 52.201 54.000 0.107 0.000 0.802 104 D CB 0.918 41.770 40.800 0.087 0.000 1.319 104 D HN -0.136 nan 8.370 nan 0.000 0.528 105 P HA -0.117 nan 4.420 nan 0.000 0.214 105 P C 1.206 178.703 177.300 0.329 0.000 1.163 105 P CA 1.254 64.453 63.100 0.165 0.000 0.889 105 P CB 0.044 31.800 31.700 0.092 0.000 0.790 106 W N 0.329 121.786 121.300 0.261 0.000 2.364 106 W HA -0.137 4.415 4.660 -0.180 0.000 0.281 106 W C 2.641 179.229 176.519 0.114 0.000 1.219 106 W CA 1.710 59.099 57.345 0.072 0.000 1.220 106 W CB -1.544 27.859 29.460 -0.096 0.000 1.127 106 W HN 0.018 nan 8.180 nan 0.000 0.556 107 S N -0.749 115.127 115.700 0.294 0.000 2.469 107 S HA -0.197 4.165 4.470 -0.180 0.000 0.238 107 S C 1.349 176.003 174.600 0.090 0.000 0.998 107 S CA 1.552 59.850 58.200 0.163 0.000 0.957 107 S CB -0.386 62.878 63.200 0.106 0.000 0.764 107 S HN 0.141 nan 8.310 nan 0.000 0.514 108 D N 0.302 120.739 120.400 0.062 0.000 2.312 108 D HA 0.155 4.687 4.640 -0.180 0.000 0.211 108 D C -0.358 175.673 176.300 -0.448 0.000 0.964 108 D CA 0.645 54.512 54.000 -0.222 0.000 0.877 108 D CB 0.033 40.595 40.800 -0.397 0.000 0.924 108 D HN 0.527 nan 8.370 nan 0.000 0.515 109 Y N 0.110 120.450 120.300 0.066 0.000 2.549 109 Y HA 0.376 4.818 4.550 -0.180 0.000 0.339 109 Y C 0.491 176.437 175.900 0.078 0.000 1.053 109 Y CA -1.191 56.947 58.100 0.063 0.000 1.105 109 Y CB 1.323 39.804 38.460 0.034 0.000 1.258 109 Y HN -0.231 nan 8.280 nan 0.000 0.478 110 E N 0.844 121.178 120.200 0.223 0.000 2.343 110 E HA 0.516 4.758 4.350 -0.180 0.000 0.270 110 E C -1.258 175.416 176.600 0.123 0.000 0.895 110 E CA -1.391 55.091 56.400 0.136 0.000 0.767 110 E CB 2.298 32.039 29.700 0.068 0.000 1.248 110 E HN 0.610 nan 8.360 nan 0.000 0.440 111 R N 2.279 122.788 120.500 0.015 0.000 2.490 111 R HA 0.418 4.650 4.340 -0.180 0.000 0.280 111 R C -0.186 176.032 176.300 -0.136 0.000 1.077 111 R CA -0.196 55.810 56.100 -0.158 0.000 1.065 111 R CB 0.409 30.343 30.300 -0.610 0.000 1.003 111 R HN 0.683 nan 8.270 nan 0.000 0.470 112 I N -0.405 120.085 120.570 -0.134 0.000 3.095 112 I HA 0.456 4.518 4.170 -0.180 0.000 0.310 112 I C -0.439 175.593 176.117 -0.141 0.000 1.196 112 I CA -1.200 60.040 61.300 -0.100 0.000 0.985 112 I CB 2.256 40.233 38.000 -0.038 0.000 1.250 112 I HN 0.686 nan 8.210 nan 0.000 0.446 113 S N 1.174 116.822 115.700 -0.086 0.000 2.632 113 S HA 0.270 4.632 4.470 -0.180 0.000 0.267 113 S C 0.255 174.825 174.600 -0.050 0.000 1.276 113 S CA -0.382 57.788 58.200 -0.050 0.000 0.998 113 S CB 0.855 64.065 63.200 0.017 0.000 0.953 113 S HN 0.875 nan 8.310 nan 0.000 0.547 114 W N 0.492 121.785 121.300 -0.012 0.000 2.363 114 W HA -0.032 4.520 4.660 -0.181 0.000 0.296 114 W C 2.215 178.698 176.519 -0.060 0.000 1.212 114 W CA 1.406 58.729 57.345 -0.036 0.000 1.260 114 W CB -0.351 29.082 29.460 -0.046 0.000 1.131 114 W HN 0.891 nan 8.180 nan 0.000 0.530 115 D N 0.063 120.580 120.400 0.195 0.000 2.097 115 D HA -0.257 4.275 4.640 -0.180 0.000 0.195 115 D C 1.930 178.271 176.300 0.067 0.000 0.989 115 D CA 1.803 55.863 54.000 0.100 0.000 0.827 115 D CB -0.198 40.647 40.800 0.075 0.000 0.966 115 D HN 0.238 nan 8.370 nan 0.000 0.456 116 E N -0.668 119.564 120.200 0.053 0.000 2.107 116 E HA -0.114 4.127 4.350 -0.180 0.000 0.191 116 E C 1.956 178.589 176.600 0.054 0.000 0.982 116 E CA 0.830 57.256 56.400 0.043 0.000 0.809 116 E CB -0.127 29.590 29.700 0.027 0.000 0.756 116 E HN 0.286 nan 8.360 nan 0.000 0.459 117 A N 0.722 123.562 122.820 0.033 0.000 1.877 117 A HA -0.195 4.017 4.320 -0.180 0.000 0.216 117 A C 2.464 180.115 177.584 0.112 0.000 1.186 117 A CA 2.346 54.409 52.037 0.043 0.000 0.620 117 A CB -1.242 17.708 19.000 -0.084 0.000 0.822 117 A HN 0.515 nan 8.150 nan 0.000 0.443 118 T N -2.407 112.189 114.554 0.070 0.000 2.867 118 T HA -0.125 4.117 4.350 -0.180 0.000 0.268 118 T C 1.356 176.137 174.700 0.135 0.000 1.057 118 T CA 1.456 63.557 62.100 0.003 0.000 1.136 118 T CB -0.414 68.247 68.868 -0.344 0.000 0.874 118 T HN 0.333 nan 8.240 nan 0.000 0.466 119 D N 1.405 121.862 120.400 0.095 0.000 2.117 119 D HA 0.051 4.583 4.640 -0.180 0.000 0.198 119 D C 2.083 178.448 176.300 0.107 0.000 0.982 119 D CA 0.739 54.798 54.000 0.098 0.000 0.828 119 D CB -0.315 40.525 40.800 0.066 0.000 0.967 119 D HN 0.425 nan 8.370 nan 0.000 0.464 120 I N 0.348 120.982 120.570 0.107 0.000 2.226 120 I HA -0.225 3.837 4.170 -0.180 0.000 0.245 120 I C 2.365 178.512 176.117 0.049 0.000 1.100 120 I CA 0.614 61.960 61.300 0.077 0.000 1.374 120 I CB -0.097 37.984 38.000 0.135 0.000 1.057 120 I HN -0.099 nan 8.210 nan 0.000 0.413 121 V N 0.259 120.297 119.914 0.206 0.000 2.307 121 V HA -0.207 3.804 4.120 -0.180 0.000 0.245 121 V C 2.434 178.659 176.094 0.218 0.000 1.045 121 V CA 1.367 63.828 62.300 0.267 0.000 1.024 121 V CB -0.304 31.724 31.823 0.342 0.000 0.651 121 V HN 0.216 nan 8.190 nan 0.000 0.449 122 V N 0.497 120.593 119.914 0.303 0.000 2.332 122 V HA -0.290 3.722 4.120 -0.180 0.000 0.248 122 V C 2.742 178.920 176.094 0.141 0.000 1.055 122 V CA 2.114 64.573 62.300 0.265 0.000 1.038 122 V CB -1.192 30.797 31.823 0.275 0.000 0.651 122 V HN 0.563 nan 8.190 nan 0.000 0.450 123 A N -0.593 122.279 122.820 0.087 0.000 1.908 123 A HA -0.222 3.990 4.320 -0.180 0.000 0.218 123 A C 2.218 179.807 177.584 0.009 0.000 1.181 123 A CA 1.770 53.829 52.037 0.037 0.000 0.627 123 A CB -0.410 18.596 19.000 0.009 0.000 0.818 123 A HN 0.529 nan 8.150 nan 0.000 0.445 124 E N -0.093 120.073 120.200 -0.056 0.000 2.072 124 E HA -0.117 4.124 4.350 -0.180 0.000 0.191 124 E C 2.025 178.678 176.600 0.088 0.000 0.985 124 E CA 0.964 57.317 56.400 -0.079 0.000 0.801 124 E CB -0.406 29.047 29.700 -0.411 0.000 0.750 124 E HN 0.730 nan 8.360 nan 0.000 0.452 125 I N 1.790 122.442 120.570 0.136 0.000 2.127 125 I HA -0.299 3.762 4.170 -0.180 0.000 0.241 125 I C 1.951 178.139 176.117 0.119 0.000 1.075 125 I CA 1.047 62.456 61.300 0.181 0.000 1.334 125 I CB -0.328 37.800 38.000 0.212 0.000 1.040 125 I HN 0.043 nan 8.210 nan 0.000 0.405 126 N N 0.576 119.319 118.700 0.072 0.000 2.188 126 N HA -0.186 4.445 4.740 -0.180 0.000 0.184 126 N C 1.847 177.358 175.510 0.002 0.000 1.018 126 N CA 1.030 54.071 53.050 -0.014 0.000 0.858 126 N CB -0.463 38.010 38.487 -0.023 0.000 0.989 126 N HN 0.344 nan 8.380 nan 0.000 0.426 127 R N 0.977 121.516 120.500 0.065 0.000 2.070 127 R HA 0.020 4.252 4.340 -0.180 0.000 0.233 127 R C 2.147 178.532 176.300 0.142 0.000 1.137 127 R CA 1.028 57.187 56.100 0.098 0.000 0.945 127 R CB -0.305 30.049 30.300 0.090 0.000 0.845 127 R HN 0.134 nan 8.270 nan 0.000 0.430 128 I N 0.935 121.621 120.570 0.194 0.000 2.226 128 I HA -0.272 3.790 4.170 -0.180 0.000 0.245 128 I C 2.274 178.553 176.117 0.269 0.000 1.100 128 I CA 1.480 62.967 61.300 0.311 0.000 1.374 128 I CB -0.178 38.017 38.000 0.324 0.000 1.057 128 I HN 0.224 nan 8.210 nan 0.000 0.413 129 K N -0.353 120.154 120.400 0.177 0.000 2.097 129 K HA -0.174 4.038 4.320 -0.180 0.000 0.206 129 K C 1.966 178.670 176.600 0.174 0.000 1.049 129 K CA 1.336 57.712 56.287 0.148 0.000 0.933 129 K CB -0.236 32.300 32.500 0.059 0.000 0.717 129 K HN 0.492 nan 8.250 nan 0.000 0.442 130 H N -1.115 117.993 119.070 0.063 0.000 2.502 130 H HA 0.062 4.510 4.556 -0.180 0.000 0.283 130 H C 1.767 177.064 175.328 -0.051 0.000 1.015 130 H CA 0.381 56.438 56.048 0.015 0.000 1.298 130 H CB 0.426 30.196 29.762 0.014 0.000 1.411 130 H HN 0.239 nan 8.280 nan 0.000 0.556 131 A N -0.159 122.666 122.820 0.008 0.000 1.942 131 A HA 0.000 4.212 4.320 -0.180 0.000 0.209 131 A C 1.059 178.343 177.584 -0.499 0.000 1.214 131 A CA 0.562 52.402 52.037 -0.328 0.000 0.686 131 A CB 0.013 18.687 19.000 -0.543 0.000 0.871 131 A HN 0.312 nan 8.150 nan 0.000 0.460 132 Y N -1.212 119.162 120.300 0.124 0.000 2.452 132 Y HA 0.454 4.896 4.550 -0.180 0.000 0.262 132 Y C 1.257 177.237 175.900 0.133 0.000 1.089 132 Y CA -0.066 58.105 58.100 0.119 0.000 1.262 132 Y CB 0.392 38.929 38.460 0.128 0.000 1.236 132 Y HN 0.527 nan 8.280 nan 0.000 0.512 133 G N 0.543 109.503 108.800 0.266 0.000 2.612 133 G HA2 -0.152 3.700 3.960 -0.180 0.000 0.686 133 G HA3 -0.152 3.700 3.960 -0.180 0.000 0.686 133 G C -2.358 172.685 174.900 0.238 0.000 1.274 133 G CA -0.684 44.551 45.100 0.226 0.000 0.849 133 G HN -0.067 nan 8.290 nan 0.000 0.595 134 P HA -0.107 nan 4.420 nan 0.000 0.217 134 P C 2.224 179.649 177.300 0.208 0.000 1.148 134 P CA 2.511 65.727 63.100 0.193 0.000 0.828 134 P CB -0.053 31.740 31.700 0.155 0.000 0.783 135 S N -0.526 115.303 115.700 0.216 0.000 2.442 135 S HA -0.100 4.262 4.470 -0.180 0.000 0.236 135 S C 1.977 176.696 174.600 0.198 0.000 1.007 135 S CA 1.046 59.352 58.200 0.176 0.000 0.965 135 S CB -1.325 62.022 63.200 0.245 0.000 0.773 135 S HN 0.137 nan 8.310 nan 0.000 0.504 136 A N 0.936 123.893 122.820 0.228 0.000 2.209 136 A HA 0.371 4.583 4.320 -0.180 0.000 0.212 136 A C 0.948 178.657 177.584 0.209 0.000 1.158 136 A CA 0.214 52.369 52.037 0.197 0.000 0.742 136 A CB -0.525 18.605 19.000 0.217 0.000 0.790 136 A HN 0.629 nan 8.150 nan 0.000 0.472 137 I N 1.198 121.920 120.570 0.253 0.000 2.287 137 I HA 0.238 4.300 4.170 -0.180 0.000 0.290 137 I C -0.459 175.866 176.117 0.345 0.000 1.069 137 I CA -0.567 60.922 61.300 0.316 0.000 1.237 137 I CB 1.103 39.314 38.000 0.352 0.000 1.418 137 I HN 0.164 nan 8.210 nan 0.000 0.481 138 L N 6.491 127.899 121.223 0.307 0.000 2.350 138 L HA 0.585 4.817 4.340 -0.180 0.000 0.275 138 L C -0.045 177.165 176.870 0.566 0.000 1.099 138 L CA 0.692 55.698 54.840 0.278 0.000 0.808 138 L CB 1.509 43.517 42.059 -0.086 0.000 1.149 138 L HN 0.585 nan 8.230 nan 0.000 0.442 139 S N 2.490 118.574 115.700 0.640 0.000 2.550 139 S HA 0.769 5.131 4.470 -0.180 0.000 0.270 139 S C -1.146 173.889 174.600 0.726 0.000 1.145 139 S CA -0.282 58.363 58.200 0.742 0.000 0.852 139 S CB 1.468 64.991 63.200 0.539 0.000 1.119 139 S HN 0.956 nan 8.310 nan 0.000 0.465 140 T N 4.074 118.995 114.554 0.612 0.000 3.393 140 T HA 0.549 4.791 4.350 -0.180 0.000 0.359 140 T C -2.935 171.890 174.700 0.209 0.000 1.380 140 T CA -0.813 61.532 62.100 0.408 0.000 1.132 140 T CB 1.677 70.735 68.868 0.316 0.000 1.284 140 T HN 0.452 nan 8.240 nan 0.000 0.477 141 P HA 0.636 nan 4.420 nan 0.000 0.333 141 P C -0.358 176.981 177.300 0.065 0.000 1.370 141 P CA -0.249 62.781 63.100 -0.116 0.000 0.851 141 P CB 0.940 32.207 31.700 -0.722 0.000 2.082 142 S N -2.704 113.021 115.700 0.042 0.000 2.794 142 S HA 0.342 4.704 4.470 -0.180 0.000 0.299 142 S C 1.381 175.935 174.600 -0.078 0.000 1.179 142 S CA -0.325 57.836 58.200 -0.066 0.000 0.838 142 S CB 0.658 63.815 63.200 -0.072 0.000 1.206 142 S HN 0.258 nan 8.310 nan 0.000 0.523 143 S N 1.083 116.633 115.700 -0.250 0.000 2.365 143 S HA -0.069 4.293 4.470 -0.180 0.000 0.225 143 S C 0.559 174.992 174.600 -0.280 0.000 1.039 143 S CA 1.349 59.444 58.200 -0.176 0.000 1.033 143 S CB -0.414 62.675 63.200 -0.184 0.000 0.887 143 S HN 0.611 nan 8.310 nan 0.000 0.447 144 H N -0.552 118.632 119.070 0.190 0.000 2.615 144 H HA 0.565 5.013 4.556 -0.181 0.000 0.346 144 H C -0.159 175.297 175.328 0.213 0.000 1.200 144 H CA -0.311 55.916 56.048 0.298 0.000 1.264 144 H CB 1.261 31.236 29.762 0.355 0.000 1.699 144 H HN 0.254 nan 8.280 nan 0.000 0.567 145 H N 0.615 119.779 119.070 0.156 0.000 3.014 145 H HA 0.114 4.562 4.556 -0.181 0.000 0.337 145 H C -0.621 174.759 175.328 0.086 0.000 1.320 145 H CA -0.665 55.325 56.048 -0.096 0.000 1.128 145 H CB 1.704 30.988 29.762 -0.797 0.000 1.862 145 H HN 0.378 nan 8.280 nan 0.000 0.536 146 M N 1.697 121.275 119.600 -0.037 0.000 2.248 146 M HA -0.100 4.272 4.480 -0.180 0.000 0.345 146 M C 0.722 177.304 176.300 0.470 0.000 1.243 146 M CA 0.456 55.891 55.300 0.225 0.000 1.090 146 M CB -0.257 32.402 32.600 0.099 0.000 1.683 146 M HN 0.415 nan 8.290 nan 0.000 0.450 147 W N 2.364 123.782 121.300 0.197 0.000 2.170 147 W HA 0.336 4.888 4.660 -0.181 0.000 0.342 147 W C 0.278 176.920 176.519 0.205 0.000 1.294 147 W CA 0.698 58.163 57.345 0.201 0.000 1.246 147 W CB 0.971 30.474 29.460 0.072 0.000 1.156 147 W HN 0.770 nan 8.180 nan 0.000 0.572 148 G N 3.631 112.313 108.800 -0.198 0.000 2.677 148 G HA2 -0.212 3.640 3.960 -0.180 0.000 0.321 148 G HA3 -0.212 3.640 3.960 -0.180 0.000 0.321 148 G C -0.092 174.734 174.900 -0.123 0.000 1.449 148 G CA -0.659 44.384 45.100 -0.096 0.000 1.064 148 G HN 0.506 nan 8.290 nan 0.000 0.627 149 N N 0.466 119.022 118.700 -0.241 0.000 2.084 149 N HA -0.106 4.526 4.740 -0.180 0.000 0.190 149 N C 2.576 177.967 175.510 -0.199 0.000 1.030 149 N CA 1.632 54.526 53.050 -0.261 0.000 0.849 149 N CB -0.065 38.200 38.487 -0.370 0.000 1.012 149 N HN 0.462 nan 8.380 nan 0.000 0.423 150 V N 0.054 119.808 119.914 -0.266 0.000 2.358 150 V HA -0.072 3.939 4.120 -0.180 0.000 0.246 150 V C 2.078 178.161 176.094 -0.018 0.000 1.047 150 V CA 1.928 64.124 62.300 -0.173 0.000 1.035 150 V CB -0.968 30.752 31.823 -0.172 0.000 0.658 150 V HN 0.407 nan 8.190 nan 0.000 0.452 151 G N -2.479 106.353 108.800 0.053 0.000 2.985 151 G HA2 -0.063 3.788 3.960 -0.180 0.000 0.209 151 G HA3 -0.063 3.788 3.960 -0.180 0.000 0.209 151 G C 0.396 175.356 174.900 0.101 0.000 1.165 151 G CA -0.222 44.971 45.100 0.155 0.000 0.776 151 G HN 0.439 nan 8.290 nan 0.000 0.541 152 Y N 1.538 121.745 120.300 -0.154 0.000 2.457 152 Y HA 0.115 4.557 4.550 -0.180 0.000 0.341 152 Y C 2.369 178.023 175.900 -0.412 0.000 1.240 152 Y CA -0.161 57.660 58.100 -0.465 0.000 1.437 152 Y CB 0.810 39.095 38.460 -0.292 0.000 1.328 152 Y HN 0.212 nan 8.280 nan 0.000 0.588 153 R N 0.742 120.783 120.500 -0.766 0.000 2.127 153 R HA -0.227 4.005 4.340 -0.180 0.000 0.238 153 R C 0.935 176.997 176.300 -0.396 0.000 1.134 153 R CA 2.309 58.070 56.100 -0.565 0.000 0.975 153 R CB -0.765 29.054 30.300 -0.803 0.000 0.865 153 R HN 0.760 nan 8.270 nan 0.000 0.447 154 H N 0.003 119.040 119.070 -0.055 0.000 2.524 154 H HA 0.090 4.538 4.556 -0.180 0.000 0.282 154 H C 1.878 177.340 175.328 0.223 0.000 1.016 154 H CA 1.256 57.357 56.048 0.088 0.000 1.270 154 H CB 0.329 30.273 29.762 0.303 0.000 1.394 154 H HN 0.298 nan 8.280 nan 0.000 0.568 155 S N -1.242 114.611 115.700 0.254 0.000 2.650 155 S HA -0.033 4.329 4.470 -0.180 0.000 0.182 155 S C 2.109 176.808 174.600 0.166 0.000 0.832 155 S CA 0.739 59.063 58.200 0.207 0.000 0.860 155 S CB -0.357 62.934 63.200 0.150 0.000 0.818 155 S HN 0.319 nan 8.310 nan 0.000 0.600 156 T N 1.173 115.831 114.554 0.174 0.000 2.674 156 T HA -0.068 4.174 4.350 -0.180 0.000 0.265 156 T C 1.573 176.441 174.700 0.281 0.000 1.039 156 T CA 1.830 64.117 62.100 0.312 0.000 1.150 156 T CB -0.705 68.433 68.868 0.450 0.000 0.864 156 T HN 0.509 nan 8.240 nan 0.000 0.427 157 Y N 1.004 121.315 120.300 0.019 0.000 2.081 157 Y HA -0.207 4.235 4.550 -0.180 0.000 0.280 157 Y C 1.997 177.744 175.900 -0.256 0.000 1.163 157 Y CA 1.363 59.320 58.100 -0.238 0.000 1.135 157 Y CB -0.739 37.376 38.460 -0.575 0.000 0.970 157 Y HN 0.281 nan 8.280 nan 0.000 0.498 158 F N -0.146 119.706 119.950 -0.164 0.000 2.134 158 F HA -0.233 4.185 4.527 -0.181 0.000 0.299 158 F C 2.821 178.485 175.800 -0.227 0.000 1.097 158 F CA 1.124 58.967 58.000 -0.262 0.000 1.264 158 F CB -0.334 38.620 39.000 -0.077 0.000 1.001 158 F HN -0.011 nan 8.300 nan 0.000 0.479 159 R N 0.071 120.652 120.500 0.135 0.000 2.091 159 R HA -0.246 3.986 4.340 -0.180 0.000 0.238 159 R C 2.197 178.581 176.300 0.140 0.000 1.136 159 R CA 1.931 58.114 56.100 0.138 0.000 0.959 159 R CB -0.547 29.855 30.300 0.170 0.000 0.856 159 R HN 0.316 nan 8.270 nan 0.000 0.437 160 F N 0.526 120.404 119.950 -0.120 0.000 2.094 160 F HA -0.134 4.285 4.527 -0.181 0.000 0.291 160 F C 2.127 177.538 175.800 -0.648 0.000 1.109 160 F CA 1.239 58.920 58.000 -0.532 0.000 1.221 160 F CB -0.189 38.039 39.000 -1.285 0.000 1.014 160 F HN -0.078 nan 8.300 nan 0.000 0.473 161 M N 0.837 119.885 119.600 -0.920 0.000 2.106 161 M HA -0.281 4.091 4.480 -0.180 0.000 0.259 161 M C 1.805 177.665 176.300 -0.732 0.000 1.068 161 M CA 1.746 56.340 55.300 -1.176 0.000 1.100 161 M CB -1.955 29.538 32.600 -1.846 0.000 1.351 161 M HN 0.365 nan 8.290 nan 0.000 0.404 162 N N -0.319 118.151 118.700 -0.384 0.000 2.289 162 N HA -0.108 4.524 4.740 -0.180 0.000 0.184 162 N C 1.508 176.919 175.510 -0.164 0.000 1.016 162 N CA 0.899 53.882 53.050 -0.111 0.000 0.872 162 N CB -0.082 38.340 38.487 -0.108 0.000 0.973 162 N HN 0.390 nan 8.380 nan 0.000 0.433 163 M N -0.542 118.872 119.600 -0.309 0.000 2.502 163 M HA 0.118 4.490 4.480 -0.180 0.000 0.243 163 M C 1.680 177.769 176.300 -0.353 0.000 1.130 163 M CA 0.362 55.497 55.300 -0.276 0.000 1.055 163 M CB 0.416 32.867 32.600 -0.249 0.000 1.457 163 M HN 0.233 nan 8.290 nan 0.000 0.488 164 M N -0.742 118.565 119.600 -0.488 0.000 3.058 164 M HA 0.266 4.638 4.480 -0.180 0.000 0.242 164 M C 1.034 177.259 176.300 -0.126 0.000 1.512 164 M CA 1.122 56.181 55.300 -0.401 0.000 1.274 164 M CB -0.008 32.148 32.600 -0.739 0.000 1.179 164 M HN 0.146 nan 8.290 nan 0.000 0.573 165 G N -0.113 108.664 108.800 -0.037 0.000 3.341 165 G HA2 0.594 4.446 3.960 -0.180 0.000 0.177 165 G HA3 0.594 4.446 3.960 -0.180 0.000 0.177 165 G C -0.856 174.239 174.900 0.327 0.000 1.236 165 G CA -0.127 45.103 45.100 0.217 0.000 0.888 165 G HN 0.531 nan 8.290 nan 0.000 0.644 166 F N -3.272 116.661 119.950 -0.028 0.000 2.944 166 F HA 0.593 5.011 4.527 -0.181 0.000 0.324 166 F C -1.205 174.630 175.800 0.058 0.000 1.151 166 F CA -1.180 56.841 58.000 0.035 0.000 0.883 166 F CB 1.257 40.270 39.000 0.022 0.000 1.341 166 F HN 0.404 nan 8.300 nan 0.000 0.456 167 T N 1.848 116.406 114.554 0.006 0.000 2.743 167 T HA 0.296 4.538 4.350 -0.180 0.000 0.292 167 T C -1.582 173.119 174.700 0.001 0.000 0.972 167 T CA -0.210 61.824 62.100 -0.109 0.000 0.967 167 T CB 0.291 69.176 68.868 0.028 0.000 0.926 167 T HN 0.541 nan 8.240 nan 0.000 0.459 168 Y N 3.023 123.127 120.300 -0.327 0.000 2.313 168 Y HA 0.519 4.961 4.550 -0.181 0.000 0.332 168 Y C 0.149 176.085 175.900 0.059 0.000 1.071 168 Y CA -1.844 56.240 58.100 -0.027 0.000 1.169 168 Y CB 0.702 39.093 38.460 -0.115 0.000 1.192 168 Y HN 0.677 nan 8.280 nan 0.000 0.487 169 A N 5.936 128.608 122.820 -0.245 0.000 2.922 169 A HA 0.157 4.369 4.320 -0.180 0.000 0.298 169 A C -0.150 177.106 177.584 -0.546 0.000 1.588 169 A CA -0.552 51.318 52.037 -0.277 0.000 1.288 169 A CB -0.894 18.027 19.000 -0.131 0.000 1.130 169 A HN 0.764 nan 8.150 nan 0.000 0.557 170 D N 1.516 121.681 120.400 -0.393 0.000 2.472 170 D HA -0.001 4.531 4.640 -0.180 0.000 0.237 170 D C 0.033 176.272 176.300 -0.101 0.000 1.141 170 D CA 0.674 54.465 54.000 -0.347 0.000 0.875 170 D CB 0.377 41.154 40.800 -0.038 0.000 1.192 170 D HN 0.535 nan 8.370 nan 0.000 0.450 171 H N 2.590 121.572 119.070 -0.146 0.000 2.722 171 H HA 0.104 4.552 4.556 -0.181 0.000 0.328 171 H C 0.577 176.033 175.328 0.214 0.000 1.067 171 H CA -0.443 55.605 56.048 -0.000 0.000 1.447 171 H CB 0.232 30.002 29.762 0.014 0.000 1.469 171 H HN 0.378 nan 8.280 nan 0.000 0.544 172 N N 4.298 123.203 118.700 0.342 0.000 2.482 172 N HA 0.033 4.664 4.740 -0.180 0.000 0.260 172 N C -2.499 173.258 175.510 0.411 0.000 1.236 172 N CA -1.510 51.753 53.050 0.355 0.000 0.938 172 N CB 0.839 39.499 38.487 0.288 0.000 1.128 172 N HN 0.307 nan 8.380 nan 0.000 0.448 173 P HA 0.051 nan 4.420 nan 0.000 0.226 173 P C -0.139 177.294 177.300 0.222 0.000 1.783 173 P CA -0.223 62.797 63.100 -0.134 0.000 0.980 173 P CB -0.261 30.991 31.700 -0.748 0.000 1.967 174 D N 0.306 120.847 120.400 0.235 0.000 2.160 174 D HA -0.248 4.284 4.640 -0.180 0.000 0.189 174 D C 1.520 177.830 176.300 0.016 0.000 1.003 174 D CA 1.785 55.863 54.000 0.130 0.000 0.846 174 D CB -1.365 39.465 40.800 0.050 0.000 0.949 174 D HN 0.122 nan 8.370 nan 0.000 0.446 175 S N -0.867 114.701 115.700 -0.221 0.000 2.383 175 S HA -0.127 4.234 4.470 -0.180 0.000 0.229 175 S C 1.446 175.645 174.600 -0.668 0.000 1.030 175 S CA 1.232 58.874 58.200 -0.930 0.000 1.002 175 S CB -0.428 61.553 63.200 -2.032 0.000 0.829 175 S HN 0.486 nan 8.310 nan 0.000 0.467 176 W N 1.341 122.631 121.300 -0.017 0.000 3.220 176 W HA 0.238 4.788 4.660 -0.183 0.000 0.328 176 W C 1.215 177.940 176.519 0.343 0.000 1.205 176 W CA -0.550 56.974 57.345 0.299 0.000 1.773 176 W CB -0.275 29.320 29.460 0.224 0.000 1.086 176 W HN 0.239 nan 8.180 nan 0.000 0.622 177 E N 1.024 121.510 120.200 0.477 0.000 2.360 177 E HA -0.297 3.944 4.350 -0.180 0.000 0.251 177 E C 2.216 179.144 176.600 0.547 0.000 1.042 177 E CA 2.408 59.127 56.400 0.531 0.000 1.063 177 E CB -1.353 28.580 29.700 0.388 0.000 0.970 177 E HN 0.317 nan 8.360 nan 0.000 0.513 178 G N -0.175 108.829 108.800 0.339 0.000 2.469 178 G HA2 -0.247 3.605 3.960 -0.180 0.000 0.219 178 G HA3 -0.247 3.605 3.960 -0.180 0.000 0.219 178 G C 1.432 176.365 174.900 0.055 0.000 1.150 178 G CA 1.124 46.303 45.100 0.131 0.000 0.763 178 G HN 0.321 nan 8.290 nan 0.000 0.561 179 W N -0.582 120.850 121.300 0.220 0.000 2.418 179 W HA 0.089 4.638 4.660 -0.184 0.000 0.292 179 W C 2.441 179.033 176.519 0.121 0.000 1.213 179 W CA 0.800 58.228 57.345 0.138 0.000 1.283 179 W CB -0.360 29.235 29.460 0.226 0.000 1.119 179 W HN 0.260 nan 8.180 nan 0.000 0.542 180 H N -1.259 117.971 119.070 0.268 0.000 2.307 180 H HA -0.142 4.305 4.556 -0.181 0.000 0.303 180 H C 1.245 176.482 175.328 -0.151 0.000 1.073 180 H CA 1.979 57.983 56.048 -0.074 0.000 1.338 180 H CB -0.781 28.806 29.762 -0.291 0.000 1.389 180 H HN 0.202 nan 8.280 nan 0.000 0.503 181 W N 0.265 121.754 121.300 0.314 0.000 2.905 181 W HA 0.218 4.770 4.660 -0.181 0.000 0.251 181 W C 2.211 178.875 176.519 0.242 0.000 1.305 181 W CA 0.533 58.037 57.345 0.265 0.000 1.465 181 W CB 0.240 29.877 29.460 0.295 0.000 1.122 181 W HN 0.298 nan 8.180 nan 0.000 0.659 182 G N -0.859 108.129 108.800 0.314 0.000 2.682 182 G HA2 0.111 3.962 3.960 -0.180 0.000 0.200 182 G HA3 0.111 3.962 3.960 -0.180 0.000 0.200 182 G C 1.596 176.514 174.900 0.029 0.000 1.179 182 G CA 0.357 45.576 45.100 0.198 0.000 0.718 182 G HN 0.158 nan 8.290 nan 0.000 0.685 183 G N 1.029 109.761 108.800 -0.113 0.000 2.450 183 G HA2 -0.243 3.609 3.960 -0.180 0.000 0.220 183 G HA3 -0.243 3.609 3.960 -0.180 0.000 0.220 183 G C 1.760 176.629 174.900 -0.051 0.000 1.130 183 G CA 1.237 46.192 45.100 -0.242 0.000 0.760 183 G HN 0.344 nan 8.290 nan 0.000 0.557 184 M N -0.081 119.516 119.600 -0.005 0.000 2.149 184 M HA -0.117 4.255 4.480 -0.180 0.000 0.261 184 M C 2.268 178.464 176.300 -0.172 0.000 1.064 184 M CA 1.313 56.561 55.300 -0.087 0.000 1.102 184 M CB -0.247 32.124 32.600 -0.382 0.000 1.369 184 M HN 0.315 nan 8.290 nan 0.000 0.408 185 H N -1.242 117.828 119.070 -0.000 0.000 2.495 185 H HA -0.083 4.365 4.556 -0.180 0.000 0.287 185 H C 1.875 177.207 175.328 0.007 0.000 1.033 185 H CA 1.499 57.546 56.048 -0.001 0.000 1.307 185 H CB -0.245 29.516 29.762 -0.001 0.000 1.401 185 H HN 0.524 nan 8.280 nan 0.000 0.555 186 M N 0.011 119.638 119.600 0.044 0.000 2.357 186 M HA -0.052 4.320 4.480 -0.180 0.000 0.266 186 M C 0.920 177.265 176.300 0.075 0.000 1.095 186 M CA 1.081 56.351 55.300 -0.051 0.000 1.156 186 M CB 0.433 32.847 32.600 -0.309 0.000 1.365 186 M HN 0.288 nan 8.290 nan 0.000 0.447 187 W N -0.239 121.010 121.300 -0.086 0.000 2.055 187 W HA 0.624 5.169 4.660 -0.191 0.000 0.293 187 W C 0.251 176.704 176.519 -0.110 0.000 0.886 187 W CA -0.341 56.954 57.345 -0.084 0.000 1.384 187 W CB -1.199 28.239 29.460 -0.037 0.000 1.068 187 W HN 0.448 nan 8.180 nan 0.000 0.513 188 G N 2.069 110.990 108.800 0.201 0.000 2.527 188 G HA2 -0.329 3.523 3.960 -0.180 0.000 0.262 188 G HA3 -0.329 3.523 3.960 -0.180 0.000 0.262 188 G C 0.331 175.096 174.900 -0.224 0.000 1.153 188 G CA 0.714 45.761 45.100 -0.088 0.000 0.954 188 G HN 0.599 nan 8.290 nan 0.000 0.552 189 F N 0.620 120.107 119.950 -0.772 0.000 3.091 189 F HA -0.234 4.183 4.527 -0.183 0.000 0.288 189 F C 2.275 177.365 175.800 -1.183 0.000 0.907 189 F CA 1.670 58.754 58.000 -1.527 0.000 1.028 189 F CB -1.845 36.494 39.000 -1.101 0.000 1.022 189 F HN 1.321 nan 8.300 nan 0.000 0.665 190 S N -0.181 115.153 115.700 -0.611 0.000 2.370 190 S HA -0.264 4.097 4.470 -0.180 0.000 0.226 190 S C 1.635 176.107 174.600 -0.213 0.000 1.033 190 S CA 1.452 59.473 58.200 -0.299 0.000 1.011 190 S CB -0.935 62.186 63.200 -0.132 0.000 0.852 190 S HN 0.728 nan 8.310 nan 0.000 0.457 191 W N 1.485 122.772 121.300 -0.022 0.000 2.538 191 W HA 0.235 4.785 4.660 -0.183 0.000 0.254 191 W C 1.768 178.280 176.519 -0.011 0.000 1.249 191 W CA 0.254 57.609 57.345 0.017 0.000 1.253 191 W CB -0.304 29.194 29.460 0.062 0.000 1.130 191 W HN 0.121 nan 8.180 nan 0.000 0.618 192 R N 0.710 120.887 120.500 -0.537 0.000 2.509 192 R HA 0.268 4.500 4.340 -0.180 0.000 0.300 192 R C 0.545 176.635 176.300 -0.349 0.000 0.985 192 R CA -0.165 55.713 56.100 -0.370 0.000 1.092 192 R CB -0.133 29.882 30.300 -0.475 0.000 1.237 192 R HN 0.194 nan 8.270 nan 0.000 0.546 193 L N 0.243 121.230 121.223 -0.395 0.000 3.717 193 L HA -0.313 3.919 4.340 -0.180 0.000 0.414 193 L C 0.812 177.607 176.870 -0.124 0.000 1.228 193 L CA 0.749 55.343 54.840 -0.410 0.000 0.918 193 L CB -1.882 39.561 42.059 -1.028 0.000 1.865 193 L HN 0.644 nan 8.230 nan 0.000 0.922 194 G N -2.345 106.406 108.800 -0.081 0.000 2.234 194 G HA2 -0.253 3.599 3.960 -0.180 0.000 0.235 194 G HA3 -0.253 3.599 3.960 -0.180 0.000 0.235 194 G C 0.286 175.341 174.900 0.258 0.000 0.997 194 G CA 0.227 45.464 45.100 0.229 0.000 0.623 194 G HN 0.392 nan 8.290 nan 0.000 0.514 195 N N 2.371 121.007 118.700 -0.107 0.000 2.503 195 N HA 0.508 5.139 4.740 -0.180 0.000 0.267 195 N C -2.200 172.781 175.510 -0.882 0.000 1.214 195 N CA -1.053 51.708 53.050 -0.482 0.000 0.959 195 N CB 1.310 39.500 38.487 -0.494 0.000 1.142 195 N HN 0.287 nan 8.380 nan 0.000 0.455 196 P HA 0.167 nan 4.420 nan 0.000 0.281 196 P C -0.574 176.177 177.300 -0.915 0.000 1.264 196 P CA -0.442 61.707 63.100 -1.585 0.000 0.824 196 P CB 1.066 32.179 31.700 -0.978 0.000 1.092 197 E N 0.839 120.650 120.200 -0.647 0.000 2.371 197 E HA 0.116 4.358 4.350 -0.180 0.000 0.257 197 E C 0.156 176.597 176.600 -0.265 0.000 1.134 197 E CA -0.544 55.709 56.400 -0.245 0.000 0.919 197 E CB 0.274 30.124 29.700 0.250 0.000 1.025 197 E HN 0.298 nan 8.360 nan 0.000 0.438 198 Q N 0.495 120.071 119.800 -0.373 0.000 2.073 198 Q HA 0.083 4.315 4.340 -0.180 0.000 0.215 198 Q C -0.906 174.970 176.000 -0.207 0.000 0.776 198 Q CA -0.281 55.379 55.803 -0.238 0.000 1.008 198 Q CB 0.294 28.899 28.738 -0.222 0.000 1.196 198 Q HN 0.557 nan 8.270 nan 0.000 0.458 199 Y N 2.321 122.549 120.300 -0.120 0.000 2.904 199 Y HA -0.178 4.261 4.550 -0.185 0.000 0.336 199 Y C 1.008 176.920 175.900 0.019 0.000 1.263 199 Y CA 0.711 58.746 58.100 -0.108 0.000 1.547 199 Y CB 0.192 38.563 38.460 -0.148 0.000 1.272 199 Y HN 0.165 nan 8.280 nan 0.000 0.596 200 D N 1.361 121.931 120.400 0.284 0.000 2.882 200 D HA -0.268 4.264 4.640 -0.180 0.000 0.229 200 D C 0.926 177.166 176.300 -0.100 0.000 1.167 200 D CA 0.893 54.960 54.000 0.112 0.000 0.759 200 D CB -0.902 39.995 40.800 0.162 0.000 1.088 200 D HN 0.653 nan 8.370 nan 0.000 0.425 201 L N -0.482 120.592 121.223 -0.249 0.000 2.313 201 L HA -0.090 4.142 4.340 -0.180 0.000 0.214 201 L C 2.453 178.716 176.870 -1.011 0.000 1.119 201 L CA 0.251 54.704 54.840 -0.646 0.000 0.809 201 L CB -0.114 41.375 42.059 -0.950 0.000 0.933 201 L HN 0.143 nan 8.230 nan 0.000 0.449 202 L N 0.476 121.341 121.223 -0.598 0.000 2.012 202 L HA -0.253 3.979 4.340 -0.180 0.000 0.210 202 L C 2.442 179.099 176.870 -0.356 0.000 1.073 202 L CA 2.085 56.689 54.840 -0.394 0.000 0.748 202 L CB -0.498 41.517 42.059 -0.072 0.000 0.891 202 L HN 0.319 nan 8.230 nan 0.000 0.431 203 E N -1.055 118.982 120.200 -0.272 0.000 2.106 203 E HA -0.283 3.958 4.350 -0.180 0.000 0.192 203 E C 1.874 178.346 176.600 -0.213 0.000 0.984 203 E CA 1.364 57.651 56.400 -0.188 0.000 0.806 203 E CB -0.210 29.418 29.700 -0.120 0.000 0.750 203 E HN 0.657 nan 8.360 nan 0.000 0.458 204 D N -0.557 119.698 120.400 -0.242 0.000 2.097 204 D HA -0.112 4.420 4.640 -0.180 0.000 0.195 204 D C 1.904 178.103 176.300 -0.169 0.000 0.989 204 D CA 1.789 55.719 54.000 -0.116 0.000 0.827 204 D CB -0.469 40.285 40.800 -0.077 0.000 0.966 204 D HN 0.294 nan 8.370 nan 0.000 0.456 205 G N 0.023 108.489 108.800 -0.557 0.000 2.402 205 G HA2 -0.165 3.687 3.960 -0.180 0.000 0.216 205 G HA3 -0.165 3.687 3.960 -0.180 0.000 0.216 205 G C 1.715 176.506 174.900 -0.181 0.000 1.162 205 G CA 0.415 45.167 45.100 -0.581 0.000 0.777 205 G HN 0.323 nan 8.290 nan 0.000 0.539 206 L N -0.232 120.875 121.223 -0.193 0.000 2.131 206 L HA -0.030 4.202 4.340 -0.180 0.000 0.210 206 L C 2.889 179.680 176.870 -0.133 0.000 1.092 206 L CA 1.121 55.862 54.840 -0.165 0.000 0.759 206 L CB -0.159 41.727 42.059 -0.289 0.000 0.903 206 L HN 0.185 nan 8.230 nan 0.000 0.435 207 K N -1.475 118.797 120.400 -0.212 0.000 2.137 207 K HA -0.011 4.201 4.320 -0.180 0.000 0.202 207 K C 1.634 177.996 176.600 -0.396 0.000 1.052 207 K CA 0.717 56.792 56.287 -0.353 0.000 0.961 207 K CB 0.175 32.313 32.500 -0.603 0.000 0.741 207 K HN 0.375 nan 8.250 nan 0.000 0.452 208 H N -0.998 118.122 119.070 0.083 0.000 3.046 208 H HA 0.275 4.763 4.556 -0.113 0.000 0.262 208 H C 0.199 175.656 175.328 0.215 0.000 1.044 208 H CA -0.143 55.987 56.048 0.136 0.000 1.209 208 H CB 0.352 30.201 29.762 0.144 0.000 1.507 208 H HN 0.024 nan 8.280 nan 0.000 0.507 209 A N 1.546 124.579 122.820 0.356 0.000 2.520 209 A HA 0.092 4.304 4.320 -0.180 0.000 0.245 209 A C 0.785 178.517 177.584 0.246 0.000 1.072 209 A CA 0.230 52.508 52.037 0.402 0.000 0.761 209 A CB 0.432 19.619 19.000 0.311 0.000 1.004 209 A HN 0.437 nan 8.150 nan 0.000 0.499 210 E N 0.912 121.244 120.200 0.219 0.000 2.441 210 E HA 0.248 4.490 4.350 -0.180 0.000 0.212 210 E C -0.007 176.662 176.600 0.116 0.000 0.840 210 E CA 0.228 56.710 56.400 0.137 0.000 1.143 210 E CB 0.594 30.360 29.700 0.110 0.000 1.153 210 E HN 0.797 nan 8.360 nan 0.000 0.539 211 M N 1.083 120.765 119.600 0.137 0.000 2.471 211 M HA 0.411 4.783 4.480 -0.180 0.000 0.284 211 M C -2.198 174.145 176.300 0.072 0.000 1.203 211 M CA -0.406 54.949 55.300 0.093 0.000 0.915 211 M CB 2.239 34.853 32.600 0.023 0.000 1.734 211 M HN -0.141 nan 8.290 nan 0.000 0.485 212 I N 4.045 124.641 120.570 0.042 0.000 2.466 212 I HA 0.454 4.515 4.170 -0.180 0.000 0.289 212 I C -1.051 174.795 176.117 -0.452 0.000 1.026 212 I CA -1.059 60.104 61.300 -0.228 0.000 1.078 212 I CB 2.226 40.005 38.000 -0.369 0.000 1.249 212 I HN 0.387 nan 8.210 nan 0.000 0.429 213 V N 6.607 126.174 119.914 -0.578 0.000 2.318 213 V HA 0.300 4.311 4.120 -0.180 0.000 0.271 213 V C -0.441 175.354 176.094 -0.498 0.000 1.030 213 V CA -0.381 61.613 62.300 -0.510 0.000 0.844 213 V CB 0.587 32.066 31.823 -0.574 0.000 1.015 213 V HN 0.373 nan 8.190 nan 0.000 0.460 214 F N 4.504 124.178 119.950 -0.461 0.000 2.404 214 F HA 0.325 4.753 4.527 -0.165 0.000 0.359 214 F C 0.108 175.875 175.800 -0.054 0.000 1.134 214 F CA -0.221 57.548 58.000 -0.385 0.000 1.160 214 F CB 0.635 39.063 39.000 -0.952 0.000 1.186 214 F HN 0.498 nan 8.300 nan 0.000 0.526 215 W N 4.111 125.515 121.300 0.173 0.000 2.318 215 W HA 0.281 4.828 4.660 -0.189 0.000 0.315 215 W C 0.639 177.387 176.519 0.381 0.000 1.033 215 W CA -1.243 56.301 57.345 0.332 0.000 1.275 215 W CB 1.423 31.163 29.460 0.467 0.000 1.250 215 W HN 0.521 nan 8.180 nan 0.000 0.421 216 S N 3.513 119.554 115.700 0.567 0.000 3.682 216 S HA -0.223 4.139 4.470 -0.180 0.000 0.354 216 S C -0.289 174.484 174.600 0.288 0.000 1.034 216 S CA 1.398 59.773 58.200 0.291 0.000 1.084 216 S CB -1.227 61.934 63.200 -0.066 0.000 0.903 216 S HN 0.546 nan 8.310 nan 0.000 0.470 217 S N 0.833 116.726 115.700 0.322 0.000 2.647 217 S HA 0.580 4.942 4.470 -0.180 0.000 0.300 217 S C -1.317 173.412 174.600 0.216 0.000 1.129 217 S CA -0.455 57.909 58.200 0.274 0.000 1.029 217 S CB 1.656 65.068 63.200 0.353 0.000 1.007 217 S HN 0.417 nan 8.310 nan 0.000 0.484 218 D N 5.309 125.780 120.400 0.118 0.000 2.513 218 D HA 0.407 4.939 4.640 -0.180 0.000 0.295 218 D C -1.985 174.315 176.300 -0.000 0.000 1.202 218 D CA -1.993 52.036 54.000 0.050 0.000 0.849 218 D CB 1.417 42.251 40.800 0.057 0.000 1.116 218 D HN 0.215 nan 8.370 nan 0.000 0.502 219 P HA -0.160 nan 4.420 nan 0.000 0.216 219 P C 1.287 178.557 177.300 -0.049 0.000 1.154 219 P CA 1.010 64.070 63.100 -0.066 0.000 0.865 219 P CB 0.501 32.127 31.700 -0.123 0.000 0.789 220 E N -0.928 119.253 120.200 -0.033 0.000 2.058 220 E HA -0.130 4.112 4.350 -0.180 0.000 0.194 220 E C 2.024 178.678 176.600 0.090 0.000 0.997 220 E CA 1.532 57.975 56.400 0.072 0.000 0.801 220 E CB -1.304 28.419 29.700 0.039 0.000 0.746 220 E HN 0.271 nan 8.360 nan 0.000 0.450 221 T N 1.951 116.523 114.554 0.030 0.000 2.701 221 T HA -0.051 4.191 4.350 -0.180 0.000 0.263 221 T C 1.605 176.250 174.700 -0.091 0.000 1.040 221 T CA 1.099 63.183 62.100 -0.026 0.000 1.147 221 T CB -0.137 68.752 68.868 0.036 0.000 0.865 221 T HN 0.147 nan 8.240 nan 0.000 0.426 222 N N 1.090 119.746 118.700 -0.073 0.000 2.376 222 N HA -0.048 4.584 4.740 -0.180 0.000 0.177 222 N C 1.312 176.762 175.510 -0.100 0.000 1.024 222 N CA 1.110 54.106 53.050 -0.091 0.000 0.893 222 N CB -0.039 38.404 38.487 -0.074 0.000 0.980 222 N HN 0.534 nan 8.380 nan 0.000 0.439 223 S N -1.137 114.498 115.700 -0.107 0.000 3.358 223 S HA -0.241 4.121 4.470 -0.180 0.000 0.309 223 S C 1.109 175.650 174.600 -0.099 0.000 1.247 223 S CA 2.017 60.143 58.200 -0.124 0.000 0.961 223 S CB -1.983 61.104 63.200 -0.189 0.000 1.074 223 S HN 0.788 nan 8.310 nan 0.000 0.625 224 G N 1.148 109.909 108.800 -0.066 0.000 4.951 224 G HA2 -0.244 3.607 3.960 -0.180 0.000 0.295 224 G HA3 -0.244 3.607 3.960 -0.180 0.000 0.295 224 G C 0.026 174.939 174.900 0.022 0.000 1.540 224 G CA 0.152 45.216 45.100 -0.060 0.000 1.044 224 G HN 1.947 nan 8.290 nan 0.000 0.731 225 I N -1.668 118.867 120.570 -0.059 0.000 2.728 225 I HA 0.382 4.444 4.170 -0.180 0.000 0.286 225 I C 0.454 176.476 176.117 -0.158 0.000 1.623 225 I CA -0.213 60.972 61.300 -0.191 0.000 1.048 225 I CB 0.630 38.502 38.000 -0.213 0.000 1.474 225 I HN 1.156 nan 8.210 nan 0.000 0.439 226 Y N 3.361 123.690 120.300 0.048 0.000 4.753 226 Y HA -0.313 4.129 4.550 -0.180 0.000 0.232 226 Y C 1.063 176.966 175.900 0.006 0.000 1.029 226 Y CA 0.696 58.779 58.100 -0.028 0.000 1.996 226 Y CB -1.666 36.748 38.460 -0.077 0.000 1.602 226 Y HN 0.664 nan 8.280 nan 0.000 0.621 227 A N 0.253 123.111 122.820 0.064 0.000 2.610 227 A HA 0.593 4.805 4.320 -0.180 0.000 0.286 227 A C 1.676 179.265 177.584 0.009 0.000 1.306 227 A CA 0.872 52.894 52.037 -0.026 0.000 0.942 227 A CB -0.685 18.209 19.000 -0.178 0.000 1.112 227 A HN 1.193 nan 8.150 nan 0.000 0.527 228 G N 0.518 109.273 108.800 -0.075 0.000 2.690 228 G HA2 -0.362 3.489 3.960 -0.180 0.000 0.334 228 G HA3 -0.362 3.489 3.960 -0.180 0.000 0.334 228 G C 0.253 174.769 174.900 -0.639 0.000 1.250 228 G CA 1.308 46.202 45.100 -0.343 0.000 0.994 228 G HN 0.750 nan 8.290 nan 0.000 0.549 229 F N 1.582 121.529 119.950 -0.006 0.000 2.841 229 F HA 0.376 4.794 4.527 -0.182 0.000 0.358 229 F C 1.644 177.424 175.800 -0.033 0.000 1.261 229 F CA -0.054 57.918 58.000 -0.046 0.000 1.233 229 F CB 1.043 40.000 39.000 -0.072 0.000 1.008 229 F HN 0.247 nan 8.300 nan 0.000 0.507 230 E N 0.276 120.530 120.200 0.091 0.000 2.118 230 E HA -0.186 4.056 4.350 -0.180 0.000 0.195 230 E C 2.180 178.793 176.600 0.021 0.000 0.992 230 E CA 1.760 58.203 56.400 0.072 0.000 0.804 230 E CB -0.180 29.536 29.700 0.026 0.000 0.741 230 E HN 0.425 nan 8.360 nan 0.000 0.458 231 S N 0.733 116.426 115.700 -0.011 0.000 2.558 231 S HA -0.027 4.335 4.470 -0.180 0.000 0.217 231 S C 1.589 176.132 174.600 -0.095 0.000 0.975 231 S CA 0.296 58.462 58.200 -0.057 0.000 0.912 231 S CB -0.135 63.018 63.200 -0.079 0.000 0.776 231 S HN 0.152 nan 8.310 nan 0.000 0.526 232 N N 2.362 121.031 118.700 -0.052 0.000 2.094 232 N HA -0.157 4.475 4.740 -0.180 0.000 0.191 232 N C 1.625 177.031 175.510 -0.174 0.000 1.023 232 N CA 1.772 54.773 53.050 -0.081 0.000 0.857 232 N CB -0.406 38.053 38.487 -0.046 0.000 1.013 232 N HN 0.607 nan 8.380 nan 0.000 0.426 233 I N 0.774 121.181 120.570 -0.271 0.000 2.493 233 I HA -0.179 3.882 4.170 -0.180 0.000 0.254 233 I C 2.214 177.798 176.117 -0.889 0.000 1.160 233 I CA 0.696 61.680 61.300 -0.527 0.000 1.445 233 I CB -0.006 37.648 38.000 -0.576 0.000 1.086 233 I HN 0.163 nan 8.210 nan 0.000 0.433 234 R N 0.137 120.271 120.500 -0.610 0.000 2.075 234 R HA -0.088 4.144 4.340 -0.180 0.000 0.232 234 R C 2.318 178.594 176.300 -0.040 0.000 1.126 234 R CA 1.066 56.957 56.100 -0.347 0.000 0.963 234 R CB -0.313 29.949 30.300 -0.062 0.000 0.858 234 R HN 0.318 nan 8.270 nan 0.000 0.435 235 R N 0.305 120.779 120.500 -0.043 0.000 2.148 235 R HA -0.114 4.117 4.340 -0.180 0.000 0.223 235 R C 2.234 178.684 176.300 0.250 0.000 1.088 235 R CA 1.010 57.190 56.100 0.133 0.000 0.985 235 R CB -0.036 30.259 30.300 -0.009 0.000 0.880 235 R HN 0.105 nan 8.270 nan 0.000 0.451 236 Q N -0.042 119.799 119.800 0.068 0.000 2.079 236 Q HA -0.153 4.078 4.340 -0.180 0.000 0.200 236 Q C 1.427 177.576 176.000 0.249 0.000 0.974 236 Q CA 1.488 57.352 55.803 0.102 0.000 0.840 236 Q CB -0.066 28.661 28.738 -0.019 0.000 0.898 236 Q HN 0.279 nan 8.270 nan 0.000 0.430 237 W N 0.353 121.747 121.300 0.155 0.000 2.355 237 W HA -0.077 4.471 4.660 -0.187 0.000 0.309 237 W C 1.960 178.537 176.519 0.095 0.000 1.206 237 W CA 0.673 58.110 57.345 0.153 0.000 1.284 237 W CB -1.103 28.352 29.460 -0.009 0.000 1.145 237 W HN 0.228 nan 8.180 nan 0.000 0.502 238 L N 0.302 121.736 121.223 0.352 0.000 2.012 238 L HA -0.244 3.988 4.340 -0.180 0.000 0.210 238 L C 2.571 179.527 176.870 0.143 0.000 1.073 238 L CA 1.785 56.789 54.840 0.274 0.000 0.748 238 L CB -0.978 41.343 42.059 0.437 0.000 0.891 238 L HN -0.066 nan 8.230 nan 0.000 0.431 239 K N 0.083 120.557 120.400 0.124 0.000 2.032 239 K HA -0.215 3.997 4.320 -0.180 0.000 0.209 239 K C 1.566 178.164 176.600 -0.004 0.000 1.048 239 K CA 1.875 58.099 56.287 -0.104 0.000 0.927 239 K CB -0.025 32.482 32.500 0.011 0.000 0.712 239 K HN 0.268 nan 8.250 nan 0.000 0.441 240 D N 0.598 121.068 120.400 0.117 0.000 2.312 240 D HA -0.085 4.447 4.640 -0.180 0.000 0.211 240 D C 1.565 177.940 176.300 0.124 0.000 0.964 240 D CA 0.664 54.742 54.000 0.129 0.000 0.877 240 D CB 0.153 41.073 40.800 0.201 0.000 0.924 240 D HN 0.284 nan 8.370 nan 0.000 0.515 241 L N -0.542 120.761 121.223 0.133 0.000 2.591 241 L HA 0.136 4.368 4.340 -0.180 0.000 0.228 241 L C 1.416 178.324 176.870 0.064 0.000 1.133 241 L CA 0.381 55.294 54.840 0.121 0.000 0.880 241 L CB 0.094 42.235 42.059 0.138 0.000 1.033 241 L HN 0.116 nan 8.230 nan 0.000 0.450 242 G N -0.167 108.644 108.800 0.019 0.000 2.141 242 G HA2 -0.232 3.620 3.960 -0.180 0.000 0.231 242 G HA3 -0.232 3.620 3.960 -0.180 0.000 0.231 242 G C 0.197 175.069 174.900 -0.047 0.000 0.984 242 G CA -0.051 45.042 45.100 -0.013 0.000 0.660 242 G HN 0.066 nan 8.290 nan 0.000 0.525 243 V N 1.862 121.729 119.914 -0.079 0.000 2.521 243 V HA 0.292 4.304 4.120 -0.180 0.000 0.286 243 V C 0.378 176.299 176.094 -0.290 0.000 1.034 243 V CA -0.421 61.830 62.300 -0.083 0.000 1.045 243 V CB 1.139 32.989 31.823 0.045 0.000 0.974 243 V HN 0.284 nan 8.190 nan 0.000 0.480 244 D N 4.368 124.703 120.400 -0.108 0.000 2.304 244 D HA 0.352 4.884 4.640 -0.180 0.000 0.250 244 D C -0.426 175.947 176.300 0.122 0.000 1.107 244 D CA 0.286 54.238 54.000 -0.081 0.000 0.885 244 D CB 1.017 41.828 40.800 0.019 0.000 1.192 244 D HN 0.400 nan 8.370 nan 0.000 0.436 245 F N 1.071 121.102 119.950 0.134 0.000 2.402 245 F HA 0.333 4.745 4.527 -0.192 0.000 0.355 245 F C 0.103 176.001 175.800 0.164 0.000 1.123 245 F CA -1.047 57.072 58.000 0.199 0.000 1.021 245 F CB 1.606 40.849 39.000 0.405 0.000 1.160 245 F HN -0.139 nan 8.300 nan 0.000 0.451 246 V N 4.373 124.378 119.914 0.152 0.000 2.495 246 V HA 0.400 4.412 4.120 -0.180 0.000 0.298 246 V C -0.704 175.292 176.094 -0.164 0.000 1.031 246 V CA -0.824 61.475 62.300 -0.001 0.000 0.871 246 V CB 1.878 33.580 31.823 -0.201 0.000 0.988 246 V HN 0.444 nan 8.190 nan 0.000 0.432 247 F N 4.557 124.495 119.950 -0.019 0.000 2.467 247 F HA 0.634 5.057 4.527 -0.172 0.000 0.336 247 F C 0.086 175.879 175.800 -0.012 0.000 1.123 247 F CA -0.674 57.366 58.000 0.066 0.000 0.964 247 F CB 1.642 40.718 39.000 0.127 0.000 1.136 247 F HN 0.221 nan 8.300 nan 0.000 0.447 248 I N 3.703 124.300 120.570 0.044 0.000 2.390 248 I HA 0.356 4.418 4.170 -0.180 0.000 0.283 248 I C -1.165 175.044 176.117 0.154 0.000 1.016 248 I CA -0.277 60.971 61.300 -0.086 0.000 1.151 248 I CB 1.285 38.859 38.000 -0.710 0.000 1.293 248 I HN 0.465 nan 8.210 nan 0.000 0.458 249 D N 8.027 128.607 120.400 0.300 0.000 2.795 249 D HA 0.208 4.739 4.640 -0.180 0.000 0.206 249 D C -2.401 174.157 176.300 0.430 0.000 1.278 249 D CA -1.403 52.814 54.000 0.363 0.000 0.839 249 D CB 3.210 44.239 40.800 0.383 0.000 1.700 249 D HN 0.015 nan 8.370 nan 0.000 0.549 250 P HA -0.116 nan 4.420 nan 0.000 0.217 250 P C -0.017 177.561 177.300 0.464 0.000 1.148 250 P CA 1.193 64.461 63.100 0.281 0.000 0.828 250 P CB 0.014 31.834 31.700 0.201 0.000 0.783 251 H N -0.983 118.269 119.070 0.303 0.000 2.457 251 H HA 0.347 4.796 4.556 -0.180 0.000 0.335 251 H C -0.330 174.966 175.328 -0.053 0.000 1.115 251 H CA -1.130 54.983 56.048 0.109 0.000 1.219 251 H CB 0.805 30.474 29.762 -0.156 0.000 1.471 251 H HN -0.157 nan 8.280 nan 0.000 0.491 252 M N 6.075 125.077 119.600 -0.997 0.000 2.821 252 M HA 0.003 4.375 4.480 -0.180 0.000 0.305 252 M C -0.425 175.020 176.300 -1.426 0.000 1.466 252 M CA -0.426 53.876 55.300 -1.664 0.000 1.526 252 M CB -0.757 30.600 32.600 -2.072 0.000 1.321 252 M HN 0.655 nan 8.290 nan 0.000 0.492 253 N N 1.993 120.110 118.700 -0.971 0.000 2.260 253 N HA -0.060 4.572 4.740 -0.180 0.000 0.230 253 N C 0.596 175.660 175.510 -0.744 0.000 1.323 253 N CA 0.186 52.771 53.050 -0.774 0.000 0.897 253 N CB 0.297 38.618 38.487 -0.278 0.000 1.146 253 N HN 0.453 nan 8.380 nan 0.000 0.460 254 H N -1.017 117.883 119.070 -0.283 0.000 2.421 254 H HA -0.068 4.380 4.556 -0.181 0.000 0.298 254 H C 1.224 176.359 175.328 -0.322 0.000 1.087 254 H CA 1.890 57.782 56.048 -0.260 0.000 1.330 254 H CB -0.523 29.150 29.762 -0.148 0.000 1.388 254 H HN 0.642 nan 8.280 nan 0.000 0.526 255 T N 0.785 115.173 114.554 -0.276 0.000 2.812 255 T HA -0.004 4.238 4.350 -0.180 0.000 0.264 255 T C 2.386 176.621 174.700 -0.774 0.000 1.042 255 T CA 1.031 62.900 62.100 -0.385 0.000 1.140 255 T CB -0.284 68.409 68.868 -0.292 0.000 0.870 255 T HN 0.439 nan 8.240 nan 0.000 0.445 256 A N 2.017 124.130 122.820 -1.179 0.000 1.933 256 A HA -0.113 4.099 4.320 -0.180 0.000 0.218 256 A C 2.353 179.458 177.584 -0.798 0.000 1.175 256 A CA 1.280 52.400 52.037 -1.528 0.000 0.628 256 A CB -0.480 17.736 19.000 -1.306 0.000 0.814 256 A HN 0.411 nan 8.150 nan 0.000 0.444 257 R N -1.299 118.832 120.500 -0.614 0.000 2.152 257 R HA -0.070 4.162 4.340 -0.180 0.000 0.232 257 R C 1.995 178.125 176.300 -0.284 0.000 1.117 257 R CA 1.334 57.187 56.100 -0.413 0.000 0.981 257 R CB -0.385 29.717 30.300 -0.330 0.000 0.870 257 R HN 0.508 nan 8.270 nan 0.000 0.451 258 L N 0.004 121.058 121.223 -0.283 0.000 2.145 258 L HA -0.029 4.203 4.340 -0.180 0.000 0.201 258 L C 1.495 178.290 176.870 -0.126 0.000 1.075 258 L CA 1.280 56.012 54.840 -0.181 0.000 0.773 258 L CB 0.483 42.445 42.059 -0.161 0.000 0.936 258 L HN 0.041 nan 8.230 nan 0.000 0.451 259 V N -3.486 116.345 119.914 -0.139 0.000 3.199 259 V HA 0.618 4.630 4.120 -0.180 0.000 0.331 259 V C 0.637 176.836 176.094 0.176 0.000 1.446 259 V CA -0.258 62.081 62.300 0.066 0.000 1.120 259 V CB -0.748 31.243 31.823 0.280 0.000 1.051 259 V HN 0.235 nan 8.190 nan 0.000 0.495 260 A N 0.483 123.261 122.820 -0.070 0.000 2.477 260 A HA 0.383 4.595 4.320 -0.180 0.000 0.246 260 A C 0.908 178.601 177.584 0.180 0.000 1.078 260 A CA 0.523 52.624 52.037 0.106 0.000 0.770 260 A CB 0.106 18.991 19.000 -0.191 0.000 1.011 260 A HN 0.457 nan 8.150 nan 0.000 0.494 261 D N 0.012 120.578 120.400 0.276 0.000 2.327 261 D HA 0.119 4.651 4.640 -0.180 0.000 0.205 261 D C 0.178 176.575 176.300 0.161 0.000 0.989 261 D CA 1.070 55.169 54.000 0.165 0.000 0.873 261 D CB 0.429 41.309 40.800 0.134 0.000 0.955 261 D HN 0.488 nan 8.370 nan 0.000 0.515 262 K N -0.340 120.185 120.400 0.208 0.000 2.572 262 K HA 0.266 4.478 4.320 -0.180 0.000 0.263 262 K C -2.396 174.351 176.600 0.246 0.000 0.932 262 K CA -0.699 55.700 56.287 0.186 0.000 0.838 262 K CB 1.510 34.069 32.500 0.099 0.000 1.366 262 K HN -0.112 nan 8.250 nan 0.000 0.425 263 W N 6.223 127.569 121.300 0.076 0.000 2.739 263 W HA 0.675 5.225 4.660 -0.183 0.000 0.331 263 W C -1.888 174.813 176.519 0.303 0.000 1.049 263 W CA -0.955 56.444 57.345 0.090 0.000 1.234 263 W CB 1.006 30.485 29.460 0.032 0.000 1.404 263 W HN 0.305 nan 8.180 nan 0.000 0.477 264 F N 4.158 123.832 119.950 -0.460 0.000 2.482 264 F HA 0.422 4.842 4.527 -0.177 0.000 0.331 264 F C 0.298 175.588 175.800 -0.851 0.000 1.115 264 F CA -1.830 55.813 58.000 -0.596 0.000 0.955 264 F CB 1.881 40.700 39.000 -0.301 0.000 1.136 264 F HN 0.276 nan 8.300 nan 0.000 0.452 265 S N 5.823 121.120 115.700 -0.671 0.000 2.328 265 S HA 0.414 4.776 4.470 -0.180 0.000 0.204 265 S C -2.708 171.784 174.600 -0.179 0.000 1.475 265 S CA -1.513 56.422 58.200 -0.443 0.000 1.148 265 S CB 0.008 62.842 63.200 -0.611 0.000 1.077 265 S HN 0.262 nan 8.310 nan 0.000 0.479 266 P HA 0.200 nan 4.420 nan 0.000 0.275 266 P C -0.554 176.750 177.300 0.007 0.000 1.228 266 P CA -0.442 62.653 63.100 -0.008 0.000 0.786 266 P CB 0.700 32.460 31.700 0.100 0.000 0.927 267 K N 2.178 122.565 120.400 -0.022 0.000 2.380 267 K HA 0.115 4.327 4.320 -0.180 0.000 0.267 267 K C 0.883 177.472 176.600 -0.019 0.000 0.990 267 K CA -0.338 55.935 56.287 -0.023 0.000 0.946 267 K CB -0.032 32.439 32.500 -0.048 0.000 0.937 267 K HN 0.509 nan 8.250 nan 0.000 0.491 268 I N -1.321 119.228 120.570 -0.034 0.000 2.775 268 I HA 0.047 4.109 4.170 -0.180 0.000 0.290 268 I C 0.973 176.973 176.117 -0.194 0.000 1.203 268 I CA 0.440 61.690 61.300 -0.084 0.000 1.433 268 I CB -0.120 37.837 38.000 -0.071 0.000 1.354 268 I HN 0.838 nan 8.210 nan 0.000 0.579 269 G N 3.445 111.953 108.800 -0.486 0.000 2.179 269 G HA2 -0.295 3.556 3.960 -0.180 0.000 0.257 269 G HA3 -0.295 3.556 3.960 -0.180 0.000 0.257 269 G C 0.524 175.222 174.900 -0.337 0.000 1.010 269 G CA 0.597 45.138 45.100 -0.932 0.000 0.736 269 G HN 1.357 nan 8.290 nan 0.000 0.513 270 T N -3.914 110.611 114.554 -0.049 0.000 3.091 270 T HA 0.274 4.516 4.350 -0.180 0.000 0.277 270 T C 1.268 176.237 174.700 0.448 0.000 0.996 270 T CA 0.817 63.056 62.100 0.232 0.000 0.897 270 T CB 0.362 69.283 68.868 0.089 0.000 1.109 270 T HN 0.159 nan 8.240 nan 0.000 0.534 271 D N 2.629 123.410 120.400 0.636 0.000 2.133 271 D HA -0.202 4.330 4.640 -0.180 0.000 0.195 271 D C 1.942 178.764 176.300 0.870 0.000 0.997 271 D CA 1.839 56.334 54.000 0.824 0.000 0.840 271 D CB -0.212 41.127 40.800 0.898 0.000 0.947 271 D HN 0.717 nan 8.370 nan 0.000 0.452 272 H N 0.513 119.985 119.070 0.669 0.000 2.543 272 H HA 0.151 4.599 4.556 -0.181 0.000 0.286 272 H C 1.762 177.572 175.328 0.804 0.000 1.037 272 H CA 0.950 57.376 56.048 0.629 0.000 1.250 272 H CB -0.594 29.555 29.762 0.644 0.000 1.373 272 H HN 0.070 nan 8.280 nan 0.000 0.580 273 A N 1.844 124.960 122.820 0.494 0.000 1.929 273 A HA 0.039 4.251 4.320 -0.180 0.000 0.216 273 A C 2.713 180.497 177.584 0.333 0.000 1.176 273 A CA 0.863 53.004 52.037 0.173 0.000 0.628 273 A CB -0.640 18.115 19.000 -0.408 0.000 0.816 273 A HN 0.354 nan 8.150 nan 0.000 0.444 274 L N 0.418 121.873 121.223 0.388 0.000 2.056 274 L HA -0.158 4.073 4.340 -0.180 0.000 0.207 274 L C 3.026 180.177 176.870 0.468 0.000 1.078 274 L CA 1.632 56.722 54.840 0.416 0.000 0.749 274 L CB -0.711 41.668 42.059 0.533 0.000 0.901 274 L HN 0.596 nan 8.230 nan 0.000 0.433 275 S N -0.247 115.755 115.700 0.504 0.000 2.382 275 S HA -0.168 4.194 4.470 -0.180 0.000 0.228 275 S C 1.904 176.546 174.600 0.070 0.000 1.027 275 S CA 0.984 59.308 58.200 0.208 0.000 0.991 275 S CB -0.852 62.314 63.200 -0.056 0.000 0.823 275 S HN 0.290 nan 8.310 nan 0.000 0.469 276 F N 2.237 122.361 119.950 0.289 0.000 2.186 276 F HA 0.137 4.558 4.527 -0.176 0.000 0.299 276 F C 2.858 178.699 175.800 0.069 0.000 1.090 276 F CA 0.785 58.889 58.000 0.173 0.000 1.307 276 F CB -0.469 38.630 39.000 0.165 0.000 1.019 276 F HN 0.318 nan 8.300 nan 0.000 0.489 277 A N 0.098 123.101 122.820 0.305 0.000 1.968 277 A HA -0.094 4.118 4.320 -0.180 0.000 0.217 277 A C 2.138 179.756 177.584 0.057 0.000 1.169 277 A CA 1.223 53.367 52.037 0.178 0.000 0.638 277 A CB -0.894 18.214 19.000 0.179 0.000 0.812 277 A HN 0.398 nan 8.150 nan 0.000 0.446 278 I N -0.372 120.152 120.570 -0.077 0.000 2.252 278 I HA -0.229 3.833 4.170 -0.180 0.000 0.245 278 I C 2.938 178.577 176.117 -0.797 0.000 1.102 278 I CA 0.982 62.008 61.300 -0.456 0.000 1.385 278 I CB -0.296 37.362 38.000 -0.570 0.000 1.064 278 I HN 0.346 nan 8.210 nan 0.000 0.414 279 A N 0.178 122.719 122.820 -0.466 0.000 1.930 279 A HA -0.279 3.933 4.320 -0.180 0.000 0.217 279 A C 2.292 179.827 177.584 -0.081 0.000 1.175 279 A CA 1.408 53.306 52.037 -0.232 0.000 0.627 279 A CB -1.017 18.047 19.000 0.107 0.000 0.815 279 A HN 0.538 nan 8.150 nan 0.000 0.443 280 Y N 1.305 121.509 120.300 -0.160 0.000 2.165 280 Y HA -0.208 4.233 4.550 -0.181 0.000 0.286 280 Y C 2.558 178.423 175.900 -0.058 0.000 1.155 280 Y CA 2.374 60.397 58.100 -0.128 0.000 1.164 280 Y CB -0.592 37.787 38.460 -0.135 0.000 0.978 280 Y HN 0.304 nan 8.280 nan 0.000 0.513 281 T N -0.160 114.414 114.554 0.034 0.000 2.746 281 T HA -0.197 4.045 4.350 -0.180 0.000 0.267 281 T C 1.383 176.166 174.700 0.139 0.000 1.039 281 T CA 1.612 63.739 62.100 0.046 0.000 1.142 281 T CB -0.480 68.430 68.868 0.069 0.000 0.866 281 T HN 0.477 nan 8.240 nan 0.000 0.444 282 W N 1.369 122.678 121.300 0.014 0.000 2.388 282 W HA 0.169 4.734 4.660 -0.158 0.000 0.294 282 W C 2.037 178.617 176.519 0.103 0.000 1.212 282 W CA -0.088 57.297 57.345 0.068 0.000 1.271 282 W CB -1.391 28.093 29.460 0.040 0.000 1.126 282 W HN 0.280 nan 8.180 nan 0.000 0.535 283 L N 0.187 121.513 121.223 0.172 0.000 2.027 283 L HA -0.187 4.045 4.340 -0.180 0.000 0.206 283 L C 2.590 179.473 176.870 0.023 0.000 1.074 283 L CA 1.155 56.051 54.840 0.092 0.000 0.745 283 L CB -0.794 41.207 42.059 -0.097 0.000 0.898 283 L HN -0.223 nan 8.230 nan 0.000 0.433 284 K N 0.371 120.673 120.400 -0.164 0.000 2.148 284 K HA -0.120 4.092 4.320 -0.180 0.000 0.204 284 K C 1.473 178.061 176.600 -0.020 0.000 1.050 284 K CA 1.248 57.428 56.287 -0.179 0.000 0.942 284 K CB -0.040 32.244 32.500 -0.360 0.000 0.724 284 K HN 0.437 nan 8.250 nan 0.000 0.446 285 E N 0.233 120.471 120.200 0.064 0.000 2.501 285 E HA 0.011 4.253 4.350 -0.180 0.000 0.201 285 E C -0.862 175.807 176.600 0.115 0.000 1.016 285 E CA -0.126 56.332 56.400 0.095 0.000 0.920 285 E CB 0.278 30.055 29.700 0.128 0.000 1.023 285 E HN 0.201 nan 8.360 nan 0.000 0.474 286 D N 0.625 121.123 120.400 0.163 0.000 2.811 286 D HA -0.167 4.364 4.640 -0.180 0.000 0.231 286 D C -0.339 175.998 176.300 0.061 0.000 1.157 286 D CA 1.114 55.189 54.000 0.125 0.000 0.716 286 D CB -1.164 39.645 40.800 0.014 0.000 1.077 286 D HN 0.198 nan 8.370 nan 0.000 0.428 287 S N -0.044 115.764 115.700 0.179 0.000 3.548 287 S HA 0.468 4.830 4.470 -0.180 0.000 0.195 287 S C -0.229 174.318 174.600 -0.087 0.000 1.432 287 S CA -0.827 57.388 58.200 0.025 0.000 1.087 287 S CB -0.362 62.868 63.200 0.050 0.000 1.337 287 S HN 0.472 nan 8.310 nan 0.000 0.505 288 Y N -2.388 117.786 120.300 -0.211 0.000 2.689 288 Y HA 0.615 5.053 4.550 -0.187 0.000 0.333 288 Y C -1.122 174.670 175.900 -0.179 0.000 1.208 288 Y CA -1.537 56.389 58.100 -0.289 0.000 1.055 288 Y CB 0.313 38.674 38.460 -0.165 0.000 1.304 288 Y HN 0.106 nan 8.280 nan 0.000 0.455 289 D N 2.057 122.382 120.400 -0.126 0.000 2.455 289 D HA 0.142 4.674 4.640 -0.180 0.000 0.234 289 D C 0.459 176.671 176.300 -0.147 0.000 1.224 289 D CA 0.262 54.167 54.000 -0.159 0.000 0.999 289 D CB 0.559 41.282 40.800 -0.128 0.000 1.072 289 D HN 0.708 nan 8.370 nan 0.000 0.514 290 K N 1.688 121.855 120.400 -0.389 0.000 2.063 290 K HA -0.192 4.020 4.320 -0.180 0.000 0.208 290 K C 1.424 177.958 176.600 -0.109 0.000 1.048 290 K CA 1.153 57.249 56.287 -0.319 0.000 0.928 290 K CB 0.305 32.578 32.500 -0.378 0.000 0.713 290 K HN 0.250 nan 8.250 nan 0.000 0.442 291 E N 0.236 120.385 120.200 -0.085 0.000 2.051 291 E HA -0.210 4.032 4.350 -0.180 0.000 0.192 291 E C 1.769 178.363 176.600 -0.010 0.000 0.991 291 E CA 1.271 57.644 56.400 -0.045 0.000 0.799 291 E CB -0.473 29.201 29.700 -0.043 0.000 0.748 291 E HN 0.371 nan 8.360 nan 0.000 0.449 292 Y N 0.696 120.927 120.300 -0.115 0.000 2.145 292 Y HA -0.250 4.204 4.550 -0.159 0.000 0.286 292 Y C 2.117 177.954 175.900 -0.104 0.000 1.145 292 Y CA 1.365 59.397 58.100 -0.114 0.000 1.148 292 Y CB -0.124 38.281 38.460 -0.093 0.000 0.981 292 Y HN -0.115 nan 8.280 nan 0.000 0.507 293 V N 0.416 120.428 119.914 0.163 0.000 2.343 293 V HA -0.340 3.672 4.120 -0.180 0.000 0.247 293 V C 2.633 178.672 176.094 -0.091 0.000 1.051 293 V CA 1.754 64.038 62.300 -0.026 0.000 1.036 293 V CB -1.506 30.139 31.823 -0.297 0.000 0.654 293 V HN 0.588 nan 8.190 nan 0.000 0.451 294 A N -0.296 122.486 122.820 -0.063 0.000 1.972 294 A HA -0.060 4.152 4.320 -0.180 0.000 0.219 294 A C 2.290 179.850 177.584 -0.041 0.000 1.169 294 A CA 2.128 54.146 52.037 -0.032 0.000 0.635 294 A CB -0.481 18.505 19.000 -0.023 0.000 0.810 294 A HN 0.586 nan 8.150 nan 0.000 0.446 295 A N -0.971 121.787 122.820 -0.103 0.000 1.997 295 A HA 0.079 4.291 4.320 -0.180 0.000 0.212 295 A C 1.473 178.947 177.584 -0.182 0.000 1.178 295 A CA 0.905 52.856 52.037 -0.143 0.000 0.698 295 A CB -0.017 18.861 19.000 -0.204 0.000 0.842 295 A HN 0.471 nan 8.150 nan 0.000 0.458 296 N N -0.303 118.248 118.700 -0.248 0.000 2.187 296 N HA 0.334 4.966 4.740 -0.180 0.000 0.212 296 N C -0.006 175.592 175.510 0.148 0.000 1.152 296 N CA 0.686 53.626 53.050 -0.185 0.000 0.872 296 N CB 0.851 38.931 38.487 -0.679 0.000 1.025 296 N HN 0.402 nan 8.380 nan 0.000 0.514 297 A N 0.191 123.107 122.820 0.160 0.000 2.356 297 A HA 0.587 4.799 4.320 -0.180 0.000 0.323 297 A C -1.188 176.599 177.584 0.338 0.000 1.119 297 A CA -0.408 51.825 52.037 0.328 0.000 0.790 297 A CB 1.238 20.397 19.000 0.266 0.000 1.273 297 A HN 0.314 nan 8.150 nan 0.000 0.452 298 H N -0.454 118.813 119.070 0.328 0.000 2.589 298 H HA 0.509 4.956 4.556 -0.182 0.000 0.351 298 H C 0.726 176.235 175.328 0.302 0.000 1.074 298 H CA 0.462 56.663 56.048 0.255 0.000 1.203 298 H CB 1.412 31.298 29.762 0.207 0.000 1.558 298 H HN 1.651 nan 8.280 nan 0.000 0.522 299 G N 3.663 112.257 108.800 -0.343 0.000 2.153 299 G HA2 -0.375 3.477 3.960 -0.180 0.000 0.252 299 G HA3 -0.375 3.477 3.960 -0.180 0.000 0.252 299 G C 0.758 175.672 174.900 0.024 0.000 0.994 299 G CA 0.574 45.553 45.100 -0.202 0.000 0.698 299 G HN 0.617 nan 8.290 nan 0.000 0.521 300 F N 1.059 120.925 119.950 -0.139 0.000 2.186 300 F HA 0.084 4.506 4.527 -0.176 0.000 0.299 300 F C 2.361 178.141 175.800 -0.033 0.000 1.090 300 F CA 2.278 60.113 58.000 -0.274 0.000 1.307 300 F CB 0.077 38.870 39.000 -0.344 0.000 1.019 300 F HN 0.268 nan 8.300 nan 0.000 0.489 301 E N 0.562 120.805 120.200 0.072 0.000 2.058 301 E HA -0.221 4.021 4.350 -0.180 0.000 0.194 301 E C 1.973 178.549 176.600 -0.040 0.000 0.997 301 E CA 1.899 58.314 56.400 0.026 0.000 0.801 301 E CB -0.419 29.321 29.700 0.066 0.000 0.746 301 E HN 0.449 nan 8.360 nan 0.000 0.450 302 E N -0.528 119.671 120.200 -0.002 0.000 2.072 302 E HA -0.159 4.083 4.350 -0.180 0.000 0.191 302 E C 1.662 178.286 176.600 0.041 0.000 0.985 302 E CA 0.990 57.401 56.400 0.019 0.000 0.801 302 E CB -0.406 29.320 29.700 0.044 0.000 0.750 302 E HN 0.366 nan 8.360 nan 0.000 0.452 303 W N 1.394 122.593 121.300 -0.168 0.000 2.358 303 W HA -0.122 4.429 4.660 -0.182 0.000 0.303 303 W C 2.312 178.714 176.519 -0.194 0.000 1.208 303 W CA 2.039 59.303 57.345 -0.135 0.000 1.274 303 W CB -0.409 28.945 29.460 -0.177 0.000 1.138 303 W HN 0.069 nan 8.180 nan 0.000 0.515 304 A N 0.025 122.616 122.820 -0.382 0.000 1.933 304 A HA -0.230 3.982 4.320 -0.180 0.000 0.218 304 A C 1.736 179.127 177.584 -0.323 0.000 1.175 304 A CA 2.131 53.874 52.037 -0.490 0.000 0.628 304 A CB -0.960 17.781 19.000 -0.432 0.000 0.814 304 A HN 0.291 nan 8.150 nan 0.000 0.444 305 D N -1.882 118.400 120.400 -0.198 0.000 2.178 305 D HA -0.135 4.397 4.640 -0.180 0.000 0.202 305 D C 1.619 177.814 176.300 -0.176 0.000 0.974 305 D CA 1.424 55.337 54.000 -0.144 0.000 0.841 305 D CB -0.326 40.430 40.800 -0.073 0.000 0.953 305 D HN 0.657 nan 8.370 nan 0.000 0.478 306 Y N 1.385 121.500 120.300 -0.309 0.000 2.184 306 Y HA -0.168 4.273 4.550 -0.182 0.000 0.290 306 Y C 2.164 177.779 175.900 -0.475 0.000 1.129 306 Y CA 1.028 58.914 58.100 -0.356 0.000 1.144 306 Y CB -0.324 37.929 38.460 -0.345 0.000 0.995 306 Y HN -0.231 nan 8.280 nan 0.000 0.513 307 V N 0.914 120.473 119.914 -0.593 0.000 2.392 307 V HA -0.323 3.689 4.120 -0.180 0.000 0.249 307 V C 2.308 178.164 176.094 -0.396 0.000 1.059 307 V CA 2.040 63.978 62.300 -0.603 0.000 1.051 307 V CB -0.766 30.673 31.823 -0.640 0.000 0.658 307 V HN 0.450 nan 8.190 nan 0.000 0.455 308 L N 0.285 121.332 121.223 -0.293 0.000 2.551 308 L HA 0.177 4.409 4.340 -0.180 0.000 0.228 308 L C 1.799 178.547 176.870 -0.203 0.000 1.153 308 L CA 0.896 55.660 54.840 -0.126 0.000 0.851 308 L CB -0.683 41.291 42.059 -0.141 0.000 0.959 308 L HN 0.581 nan 8.230 nan 0.000 0.451 309 G N 0.049 108.613 108.800 -0.393 0.000 2.148 309 G HA2 -0.313 3.539 3.960 -0.180 0.000 0.254 309 G HA3 -0.313 3.539 3.960 -0.180 0.000 0.254 309 G C 0.987 175.727 174.900 -0.268 0.000 0.981 309 G CA 0.580 45.429 45.100 -0.418 0.000 0.670 309 G HN 0.371 nan 8.290 nan 0.000 0.528 310 K N -0.319 119.958 120.400 -0.204 0.000 2.062 310 K HA -0.037 4.175 4.320 -0.180 0.000 0.205 310 K C 2.791 179.325 176.600 -0.109 0.000 1.051 310 K CA 1.859 58.068 56.287 -0.130 0.000 0.941 310 K CB -0.232 32.209 32.500 -0.098 0.000 0.719 310 K HN 0.584 nan 8.250 nan 0.000 0.440 311 T N -0.328 114.162 114.554 -0.106 0.000 3.014 311 T HA -0.063 4.179 4.350 -0.180 0.000 0.263 311 T C 1.323 175.991 174.700 -0.054 0.000 1.078 311 T CA 1.097 63.167 62.100 -0.050 0.000 1.135 311 T CB -0.052 68.823 68.868 0.011 0.000 0.895 311 T HN 0.203 nan 8.240 nan 0.000 0.480 312 D N 0.334 120.661 120.400 -0.122 0.000 2.441 312 D HA 0.246 4.778 4.640 -0.180 0.000 0.210 312 D C 1.614 177.819 176.300 -0.158 0.000 1.102 312 D CA 0.454 54.384 54.000 -0.118 0.000 0.840 312 D CB -0.496 40.225 40.800 -0.131 0.000 0.990 312 D HN 0.540 nan 8.370 nan 0.000 0.505 313 G N -0.169 108.520 108.800 -0.185 0.000 2.143 313 G HA2 -0.226 3.626 3.960 -0.180 0.000 0.249 313 G HA3 -0.226 3.626 3.960 -0.180 0.000 0.249 313 G C 0.117 174.882 174.900 -0.225 0.000 0.981 313 G CA 0.509 45.508 45.100 -0.169 0.000 0.665 313 G HN 0.445 nan 8.290 nan 0.000 0.528 314 T N 2.127 116.473 114.554 -0.347 0.000 2.991 314 T HA 0.514 4.756 4.350 -0.180 0.000 0.347 314 T C -2.711 171.601 174.700 -0.646 0.000 1.122 314 T CA -0.956 60.872 62.100 -0.454 0.000 1.062 314 T CB 2.600 71.173 68.868 -0.492 0.000 1.043 314 T HN 0.029 nan 8.240 nan 0.000 0.491 315 P HA 0.114 nan 4.420 nan 0.000 0.267 315 P C -0.042 176.714 177.300 -0.906 0.000 1.205 315 P CA -0.465 62.300 63.100 -0.559 0.000 0.765 315 P CB 0.489 31.981 31.700 -0.346 0.000 0.828 316 K N 2.523 122.308 120.400 -1.024 0.000 2.480 316 K HA 0.118 4.330 4.320 -0.180 0.000 0.241 316 K C 0.615 176.712 176.600 -0.838 0.000 1.261 316 K CA 0.126 55.734 56.287 -1.132 0.000 1.193 316 K CB -1.185 30.773 32.500 -0.904 0.000 1.598 316 K HN 0.480 nan 8.250 nan 0.000 0.278 317 T N -3.226 110.852 114.554 -0.793 0.000 2.766 317 T HA 0.038 4.280 4.350 -0.180 0.000 0.295 317 T C 1.633 176.278 174.700 -0.092 0.000 1.024 317 T CA -0.592 61.146 62.100 -0.603 0.000 1.018 317 T CB 0.863 69.492 68.868 -0.397 0.000 1.002 317 T HN 0.399 nan 8.240 nan 0.000 0.532 318 C N 0.831 120.108 119.300 -0.040 0.000 2.432 318 C HA 0.025 4.377 4.460 -0.180 0.000 0.280 318 C C 2.771 177.746 174.990 -0.025 0.000 1.353 318 C CA 0.476 59.500 59.018 0.009 0.000 1.766 318 C CB -1.464 26.289 27.740 0.021 0.000 1.924 318 C HN 0.978 nan 8.230 nan 0.000 0.509 319 E N -0.286 119.898 120.200 -0.026 0.000 2.106 319 E HA -0.179 4.063 4.350 -0.180 0.000 0.192 319 E C 1.647 178.222 176.600 -0.041 0.000 0.984 319 E CA 1.036 57.411 56.400 -0.041 0.000 0.806 319 E CB -0.335 29.346 29.700 -0.032 0.000 0.750 319 E HN 0.848 nan 8.360 nan 0.000 0.458 320 W N 1.328 122.507 121.300 -0.202 0.000 2.358 320 W HA -0.141 4.409 4.660 -0.183 0.000 0.303 320 W C 2.171 178.563 176.519 -0.211 0.000 1.208 320 W CA 2.105 59.317 57.345 -0.223 0.000 1.274 320 W CB -0.399 28.880 29.460 -0.302 0.000 1.138 320 W HN 0.038 nan 8.180 nan 0.000 0.515 321 A N 0.134 122.783 122.820 -0.285 0.000 1.969 321 A HA -0.223 3.989 4.320 -0.180 0.000 0.218 321 A C 2.015 179.363 177.584 -0.392 0.000 1.169 321 A CA 1.852 53.584 52.037 -0.508 0.000 0.635 321 A CB -1.010 17.924 19.000 -0.110 0.000 0.810 321 A HN 0.563 nan 8.150 nan 0.000 0.445 322 E N -0.245 119.799 120.200 -0.260 0.000 2.051 322 E HA -0.244 3.997 4.350 -0.180 0.000 0.192 322 E C 1.980 178.434 176.600 -0.243 0.000 0.991 322 E CA 1.315 57.582 56.400 -0.222 0.000 0.799 322 E CB -0.189 29.411 29.700 -0.165 0.000 0.748 322 E HN 0.730 nan 8.360 nan 0.000 0.449 323 E N -0.244 119.798 120.200 -0.264 0.000 2.204 323 E HA -0.206 4.036 4.350 -0.180 0.000 0.195 323 E C 1.875 178.300 176.600 -0.291 0.000 0.990 323 E CA 0.952 57.207 56.400 -0.243 0.000 0.821 323 E CB 0.212 29.785 29.700 -0.213 0.000 0.750 323 E HN 0.228 nan 8.360 nan 0.000 0.477 324 E N -0.326 119.613 120.200 -0.435 0.000 2.060 324 E HA -0.083 4.159 4.350 -0.180 0.000 0.189 324 E C 2.181 178.642 176.600 -0.232 0.000 0.974 324 E CA 1.373 57.539 56.400 -0.390 0.000 0.808 324 E CB 0.044 29.335 29.700 -0.682 0.000 0.768 324 E HN 0.268 nan 8.360 nan 0.000 0.453 325 S N -1.555 114.007 115.700 -0.230 0.000 2.483 325 S HA 0.220 4.582 4.470 -0.180 0.000 0.221 325 S C 1.640 176.156 174.600 -0.141 0.000 1.030 325 S CA 0.872 58.990 58.200 -0.137 0.000 0.925 325 S CB 0.834 63.975 63.200 -0.097 0.000 0.795 325 S HN 0.287 nan 8.310 nan 0.000 0.511 326 G N 0.578 109.276 108.800 -0.170 0.000 2.175 326 G HA2 -0.220 3.632 3.960 -0.180 0.000 0.244 326 G HA3 -0.220 3.632 3.960 -0.180 0.000 0.244 326 G C 0.021 174.802 174.900 -0.198 0.000 0.982 326 G CA 0.020 45.023 45.100 -0.162 0.000 0.641 326 G HN 0.728 nan 8.290 nan 0.000 0.527 327 V N 2.375 122.149 119.914 -0.234 0.000 2.461 327 V HA 0.391 4.403 4.120 -0.180 0.000 0.275 327 V C -1.500 174.405 176.094 -0.316 0.000 1.047 327 V CA -1.405 60.691 62.300 -0.339 0.000 0.955 327 V CB 1.300 32.873 31.823 -0.415 0.000 0.988 327 V HN 0.107 nan 8.190 nan 0.000 0.471 328 P HA -0.018 nan 4.420 nan 0.000 0.260 328 P C 0.638 177.811 177.300 -0.210 0.000 1.172 328 P CA 0.445 63.410 63.100 -0.226 0.000 0.760 328 P CB 0.622 32.201 31.700 -0.202 0.000 0.773 329 A N 4.118 126.855 122.820 -0.138 0.000 1.908 329 A HA -0.273 3.939 4.320 -0.180 0.000 0.218 329 A C 2.223 179.773 177.584 -0.057 0.000 1.181 329 A CA 2.114 54.096 52.037 -0.091 0.000 0.627 329 A CB -1.830 17.134 19.000 -0.061 0.000 0.818 329 A HN 0.753 nan 8.150 nan 0.000 0.445 330 C N -0.619 118.652 119.300 -0.048 0.000 2.413 330 C HA -0.103 4.249 4.460 -0.180 0.000 0.277 330 C C 2.256 177.250 174.990 0.007 0.000 1.265 330 C CA 1.149 60.162 59.018 -0.008 0.000 1.752 330 C CB -1.590 26.148 27.740 -0.005 0.000 1.998 330 C HN 0.662 nan 8.230 nan 0.000 0.489 331 E N 1.208 121.375 120.200 -0.055 0.000 2.107 331 E HA -0.036 4.206 4.350 -0.180 0.000 0.191 331 E C 2.152 178.781 176.600 0.048 0.000 0.982 331 E CA 1.243 57.632 56.400 -0.019 0.000 0.809 331 E CB -0.210 29.358 29.700 -0.221 0.000 0.756 331 E HN 0.727 nan 8.360 nan 0.000 0.459 332 I N 1.001 121.526 120.570 -0.074 0.000 2.179 332 I HA -0.275 3.787 4.170 -0.180 0.000 0.242 332 I C 2.773 178.972 176.117 0.138 0.000 1.088 332 I CA 1.121 62.450 61.300 0.048 0.000 1.357 332 I CB -0.254 37.736 38.000 -0.016 0.000 1.051 332 I HN 0.014 nan 8.210 nan 0.000 0.409 333 R N 1.155 121.715 120.500 0.100 0.000 2.092 333 R HA -0.136 4.096 4.340 -0.180 0.000 0.231 333 R C 2.371 178.775 176.300 0.174 0.000 1.119 333 R CA 1.399 57.576 56.100 0.129 0.000 0.970 333 R CB -0.184 30.178 30.300 0.103 0.000 0.864 333 R HN 0.354 nan 8.270 nan 0.000 0.440 334 A N 1.037 123.960 122.820 0.172 0.000 1.902 334 A HA -0.155 4.057 4.320 -0.180 0.000 0.217 334 A C 1.993 179.730 177.584 0.256 0.000 1.181 334 A CA 1.155 53.308 52.037 0.193 0.000 0.623 334 A CB -0.539 18.565 19.000 0.173 0.000 0.818 334 A HN 0.382 nan 8.150 nan 0.000 0.443 335 L N -0.182 121.227 121.223 0.311 0.000 2.027 335 L HA -0.022 4.210 4.340 -0.180 0.000 0.206 335 L C 2.647 179.801 176.870 0.473 0.000 1.074 335 L CA 2.204 57.268 54.840 0.373 0.000 0.745 335 L CB -0.911 41.403 42.059 0.425 0.000 0.898 335 L HN 0.331 nan 8.230 nan 0.000 0.433 336 A N -0.229 122.826 122.820 0.392 0.000 1.883 336 A HA -0.253 3.959 4.320 -0.180 0.000 0.217 336 A C 2.439 180.400 177.584 0.628 0.000 1.186 336 A CA 2.073 54.356 52.037 0.410 0.000 0.624 336 A CB -0.591 18.464 19.000 0.093 0.000 0.822 336 A HN 0.532 nan 8.150 nan 0.000 0.444 337 R N -1.410 119.339 120.500 0.415 0.000 2.092 337 R HA -0.130 4.102 4.340 -0.180 0.000 0.231 337 R C 2.492 178.983 176.300 0.319 0.000 1.119 337 R CA 1.552 57.860 56.100 0.345 0.000 0.970 337 R CB -0.234 30.207 30.300 0.236 0.000 0.864 337 R HN 0.641 nan 8.270 nan 0.000 0.440 338 Q N -0.039 119.955 119.800 0.323 0.000 2.123 338 Q HA -0.162 4.070 4.340 -0.180 0.000 0.199 338 Q C 1.630 177.834 176.000 0.341 0.000 0.966 338 Q CA 1.237 57.202 55.803 0.269 0.000 0.845 338 Q CB -0.209 28.663 28.738 0.224 0.000 0.907 338 Q HN 0.379 nan 8.270 nan 0.000 0.439 339 W N 0.549 121.998 121.300 0.247 0.000 2.335 339 W HA -0.130 4.409 4.660 -0.201 0.000 0.311 339 W C 1.918 178.506 176.519 0.115 0.000 1.213 339 W CA 2.129 59.632 57.345 0.263 0.000 1.274 339 W CB -0.906 28.862 29.460 0.512 0.000 1.148 339 W HN 0.283 nan 8.180 nan 0.000 0.498 340 A N 1.142 124.171 122.820 0.348 0.000 1.902 340 A HA -0.230 3.982 4.320 -0.180 0.000 0.217 340 A C 2.013 179.591 177.584 -0.010 0.000 1.181 340 A CA 2.443 54.419 52.037 -0.101 0.000 0.623 340 A CB -0.855 18.010 19.000 -0.225 0.000 0.818 340 A HN 0.466 nan 8.150 nan 0.000 0.443 341 K N -1.446 119.004 120.400 0.083 0.000 2.426 341 K HA 0.119 4.331 4.320 -0.180 0.000 0.193 341 K C -0.039 176.597 176.600 0.060 0.000 1.028 341 K CA 0.218 56.538 56.287 0.055 0.000 1.047 341 K CB 0.228 32.770 32.500 0.070 0.000 0.821 341 K HN 0.079 nan 8.250 nan 0.000 0.513 342 K N 1.399 121.853 120.400 0.090 0.000 2.281 342 K HA 0.249 4.461 4.320 -0.180 0.000 0.242 342 K C -0.888 175.743 176.600 0.052 0.000 0.971 342 K CA -0.962 55.370 56.287 0.075 0.000 0.834 342 K CB 1.241 33.795 32.500 0.090 0.000 1.181 342 K HN -0.063 nan 8.250 nan 0.000 0.435 343 N N 1.781 120.505 118.700 0.041 0.000 2.400 343 N HA 0.069 4.701 4.740 -0.180 0.000 0.267 343 N C -0.831 174.673 175.510 -0.009 0.000 1.208 343 N CA 0.425 53.474 53.050 -0.003 0.000 0.951 343 N CB 0.135 38.660 38.487 0.062 0.000 1.227 343 N HN 0.294 nan 8.380 nan 0.000 0.488 344 T N 2.512 117.010 114.554 -0.094 0.000 2.797 344 T HA 0.356 4.597 4.350 -0.180 0.000 0.279 344 T C -0.325 174.217 174.700 -0.263 0.000 0.991 344 T CA -0.371 61.638 62.100 -0.152 0.000 0.979 344 T CB 0.583 69.268 68.868 -0.306 0.000 0.943 344 T HN 0.188 nan 8.240 nan 0.000 0.444 345 Y N 1.905 122.152 120.300 -0.089 0.000 2.341 345 Y HA 0.535 5.045 4.550 -0.068 0.000 0.337 345 Y C -0.050 175.747 175.900 -0.170 0.000 1.014 345 Y CA -1.313 56.776 58.100 -0.017 0.000 1.111 345 Y CB 1.155 39.698 38.460 0.139 0.000 1.194 345 Y HN 0.411 nan 8.280 nan 0.000 0.462 346 L N 3.947 125.216 121.223 0.075 0.000 2.261 346 L HA 0.618 4.850 4.340 -0.180 0.000 0.289 346 L C 0.032 176.914 176.870 0.019 0.000 1.059 346 L CA -0.521 54.340 54.840 0.034 0.000 0.816 346 L CB 0.254 42.478 42.059 0.274 0.000 1.191 346 L HN 0.699 nan 8.230 nan 0.000 0.431 347 A N 5.592 128.316 122.820 -0.160 0.000 3.078 347 A HA 0.701 4.912 4.320 -0.180 0.000 0.279 347 A C 0.457 178.095 177.584 0.089 0.000 1.594 347 A CA -0.054 51.867 52.037 -0.193 0.000 1.301 347 A CB -0.668 17.922 19.000 -0.683 0.000 1.162 347 A HN 0.923 nan 8.150 nan 0.000 0.585 348 A N 1.585 124.520 122.820 0.192 0.000 2.347 348 A HA 0.635 4.847 4.320 -0.180 0.000 0.287 348 A C 1.019 178.856 177.584 0.421 0.000 1.199 348 A CA 0.518 52.799 52.037 0.406 0.000 0.851 348 A CB -0.658 18.514 19.000 0.287 0.000 1.118 348 A HN 2.532 nan 8.150 nan 0.000 0.525 349 G N 1.441 110.569 108.800 0.547 0.000 2.758 349 G HA2 0.190 4.042 3.960 -0.180 0.000 0.686 349 G HA3 0.190 4.042 3.960 -0.180 0.000 0.686 349 G C 0.808 175.827 174.900 0.198 0.000 1.389 349 G CA -0.132 45.206 45.100 0.396 0.000 0.845 349 G HN 1.687 nan 8.290 nan 0.000 0.572 350 G N -0.977 107.911 108.800 0.147 0.000 2.623 350 G HA2 0.317 4.169 3.960 -0.180 0.000 0.214 350 G HA3 0.317 4.169 3.960 -0.180 0.000 0.214 350 G C 1.672 176.549 174.900 -0.039 0.000 1.138 350 G CA 1.657 46.794 45.100 0.061 0.000 0.794 350 G HN 1.273 nan 8.290 nan 0.000 0.535 351 L N -0.125 121.041 121.223 -0.096 0.000 2.357 351 L HA 0.501 4.733 4.340 -0.180 0.000 0.211 351 L C 1.142 177.807 176.870 -0.342 0.000 1.075 351 L CA 1.496 56.148 54.840 -0.312 0.000 0.830 351 L CB 0.299 41.932 42.059 -0.711 0.000 0.996 351 L HN 0.301 nan 8.230 nan 0.000 0.467 352 G N -0.726 107.896 108.800 -0.298 0.000 2.740 352 G HA2 0.444 4.296 3.960 -0.180 0.000 0.267 352 G HA3 0.444 4.296 3.960 -0.180 0.000 0.267 352 G C 0.219 174.814 174.900 -0.509 0.000 0.971 352 G CA -0.334 44.593 45.100 -0.289 0.000 1.288 352 G HN 1.109 nan 8.290 nan 0.000 0.615 353 G N -0.023 108.460 108.800 -0.528 0.000 2.434 353 G HA2 0.472 4.323 3.960 -0.180 0.000 0.671 353 G HA3 0.472 4.323 3.960 -0.180 0.000 0.671 353 G C 0.303 174.993 174.900 -0.351 0.000 1.280 353 G CA 0.490 44.951 45.100 -1.064 0.000 0.975 353 G HN 2.037 nan 8.290 nan 0.000 0.510 354 W N -2.020 119.024 121.300 -0.427 0.000 3.427 354 W HA 0.341 4.896 4.660 -0.176 0.000 0.319 354 W C 1.280 178.040 176.519 0.402 0.000 0.165 354 W CA 2.047 59.399 57.345 0.012 0.000 0.459 354 W CB -1.508 27.814 29.460 -0.229 0.000 1.886 354 W HN 3.059 nan 8.180 nan 0.000 0.425 355 G N -0.951 108.094 108.800 0.408 0.000 3.233 355 G HA2 0.476 4.328 3.960 -0.180 0.000 0.686 355 G HA3 0.476 4.328 3.960 -0.180 0.000 0.686 355 G C 0.451 175.359 174.900 0.013 0.000 1.153 355 G CA 0.557 45.800 45.100 0.238 0.000 0.853 355 G HN 1.795 nan 8.290 nan 0.000 0.582 356 G N 0.912 109.664 108.800 -0.081 0.000 2.475 356 G HA2 0.165 4.017 3.960 -0.180 0.000 0.220 356 G HA3 0.165 4.017 3.960 -0.180 0.000 0.220 356 G C 2.083 176.894 174.900 -0.149 0.000 1.125 356 G CA 2.494 47.543 45.100 -0.084 0.000 0.755 356 G HN 2.100 nan 8.290 nan 0.000 0.565 357 A N 0.335 122.917 122.820 -0.396 0.000 2.070 357 A HA -0.112 4.099 4.320 -0.180 0.000 0.220 357 A C 2.605 179.900 177.584 -0.481 0.000 1.159 357 A CA 1.926 53.582 52.037 -0.636 0.000 0.656 357 A CB -0.985 17.079 19.000 -1.560 0.000 0.800 357 A HN 0.990 nan 8.150 nan 0.000 0.453 358 C N -0.254 118.937 119.300 -0.182 0.000 2.481 358 C HA 0.200 4.552 4.460 -0.180 0.000 0.275 358 C C 1.486 176.523 174.990 0.079 0.000 1.419 358 C CA 0.238 59.320 59.018 0.108 0.000 1.773 358 C CB -1.146 26.837 27.740 0.404 0.000 1.862 358 C HN 0.606 nan 8.230 nan 0.000 0.530 359 R N 0.963 121.489 120.500 0.044 0.000 2.860 359 R HA 0.739 4.971 4.340 -0.180 0.000 0.282 359 R C -0.471 175.846 176.300 0.029 0.000 1.408 359 R CA 0.261 56.404 56.100 0.071 0.000 1.636 359 R CB 0.204 30.557 30.300 0.087 0.000 1.187 359 R HN 0.445 nan 8.270 nan 0.000 0.611 360 A N 0.607 123.430 122.820 0.006 0.000 2.588 360 A HA 0.390 4.602 4.320 -0.180 0.000 0.290 360 A C 0.606 178.148 177.584 -0.070 0.000 1.136 360 A CA -0.412 51.621 52.037 -0.007 0.000 0.681 360 A CB 1.238 20.310 19.000 0.121 0.000 1.282 360 A HN 0.422 nan 8.150 nan 0.000 0.421 361 S N 0.078 115.606 115.700 -0.288 0.000 2.469 361 S HA -0.163 4.198 4.470 -0.180 0.000 0.238 361 S C 1.029 175.493 174.600 -0.226 0.000 0.998 361 S CA 1.776 59.601 58.200 -0.625 0.000 0.957 361 S CB -0.550 61.677 63.200 -1.622 0.000 0.764 361 S HN 1.156 nan 8.310 nan 0.000 0.514 362 H N -0.640 118.275 119.070 -0.258 0.000 2.592 362 H HA 0.462 4.910 4.556 -0.180 0.000 0.279 362 H C 1.565 176.797 175.328 -0.160 0.000 1.089 362 H CA -0.078 55.823 56.048 -0.244 0.000 1.150 362 H CB -0.969 28.625 29.762 -0.280 0.000 1.575 362 H HN 0.327 nan 8.280 nan 0.000 0.547 363 G N 1.711 110.356 108.800 -0.258 0.000 2.469 363 G HA2 -0.224 3.628 3.960 -0.180 0.000 0.220 363 G HA3 -0.224 3.628 3.960 -0.180 0.000 0.220 363 G C 1.651 176.465 174.900 -0.143 0.000 1.136 363 G CA 1.032 46.006 45.100 -0.211 0.000 0.759 363 G HN 0.426 nan 8.290 nan 0.000 0.562 364 I N 0.374 120.899 120.570 -0.075 0.000 2.202 364 I HA -0.094 3.968 4.170 -0.180 0.000 0.242 364 I C 2.606 178.625 176.117 -0.162 0.000 1.091 364 I CA 1.013 62.276 61.300 -0.062 0.000 1.368 364 I CB -0.106 37.932 38.000 0.062 0.000 1.058 364 I HN 0.084 nan 8.210 nan 0.000 0.410 365 E N -0.234 119.897 120.200 -0.114 0.000 2.208 365 E HA -0.231 4.011 4.350 -0.180 0.000 0.193 365 E C 1.622 178.139 176.600 -0.138 0.000 0.988 365 E CA 0.811 57.204 56.400 -0.012 0.000 0.828 365 E CB -0.383 29.380 29.700 0.105 0.000 0.763 365 E HN 0.590 nan 8.360 nan 0.000 0.478 366 W N 1.979 123.012 121.300 -0.445 0.000 2.379 366 W HA -0.090 4.464 4.660 -0.178 0.000 0.307 366 W C 2.356 178.471 176.519 -0.673 0.000 1.200 366 W CA 2.228 59.279 57.345 -0.490 0.000 1.297 366 W CB -0.518 28.578 29.460 -0.606 0.000 1.140 366 W HN 0.035 nan 8.180 nan 0.000 0.507 367 A N 0.914 123.132 122.820 -1.002 0.000 1.883 367 A HA -0.201 4.011 4.320 -0.180 0.000 0.217 367 A C 2.094 178.846 177.584 -1.387 0.000 1.186 367 A CA 1.952 52.962 52.037 -1.712 0.000 0.624 367 A CB -0.852 17.193 19.000 -1.591 0.000 0.822 367 A HN 0.390 nan 8.150 nan 0.000 0.444 368 R N -1.005 118.884 120.500 -1.019 0.000 2.115 368 R HA -0.092 4.140 4.340 -0.180 0.000 0.230 368 R C 2.314 177.866 176.300 -1.246 0.000 1.111 368 R CA 0.958 56.408 56.100 -1.084 0.000 0.976 368 R CB -0.514 29.194 30.300 -0.988 0.000 0.870 368 R HN 0.555 nan 8.270 nan 0.000 0.445 369 G N 0.728 108.882 108.800 -1.077 0.000 2.408 369 G HA2 -0.206 3.646 3.960 -0.180 0.000 0.217 369 G HA3 -0.206 3.646 3.960 -0.180 0.000 0.217 369 G C 1.416 175.906 174.900 -0.683 0.000 1.150 369 G CA 0.300 45.000 45.100 -0.668 0.000 0.776 369 G HN 0.060 nan 8.290 nan 0.000 0.542 370 M N 0.324 119.356 119.600 -0.946 0.000 2.132 370 M HA 0.151 4.523 4.480 -0.180 0.000 0.263 370 M C 2.600 178.615 176.300 -0.475 0.000 1.065 370 M CA 0.797 55.655 55.300 -0.735 0.000 1.122 370 M CB -0.917 31.123 32.600 -0.934 0.000 1.365 370 M HN 0.220 nan 8.290 nan 0.000 0.411 371 I N 0.218 120.376 120.570 -0.686 0.000 2.226 371 I HA -0.240 3.822 4.170 -0.180 0.000 0.245 371 I C 2.635 178.502 176.117 -0.416 0.000 1.100 371 I CA 1.101 62.011 61.300 -0.649 0.000 1.374 371 I CB -0.616 36.751 38.000 -1.055 0.000 1.057 371 I HN 0.198 nan 8.210 nan 0.000 0.413 372 A N 0.859 123.371 122.820 -0.514 0.000 1.883 372 A HA -0.199 4.013 4.320 -0.180 0.000 0.217 372 A C 2.165 179.772 177.584 0.039 0.000 1.186 372 A CA 1.585 53.437 52.037 -0.309 0.000 0.624 372 A CB -0.743 18.049 19.000 -0.347 0.000 0.822 372 A HN 0.276 nan 8.150 nan 0.000 0.444 373 L N -0.454 120.769 121.223 -0.001 0.000 2.017 373 L HA -0.095 4.137 4.340 -0.180 0.000 0.208 373 L C 3.010 180.032 176.870 0.252 0.000 1.073 373 L CA 1.989 56.920 54.840 0.152 0.000 0.745 373 L CB -1.251 40.785 42.059 -0.039 0.000 0.894 373 L HN 0.405 nan 8.230 nan 0.000 0.432 374 A N -1.752 121.184 122.820 0.194 0.000 1.972 374 A HA -0.196 4.016 4.320 -0.180 0.000 0.219 374 A C 2.339 179.996 177.584 0.122 0.000 1.169 374 A CA 2.208 54.373 52.037 0.212 0.000 0.635 374 A CB -0.902 18.218 19.000 0.201 0.000 0.810 374 A HN 0.453 nan 8.150 nan 0.000 0.446 375 T N -0.055 114.587 114.554 0.146 0.000 2.737 375 T HA -0.105 4.137 4.350 -0.180 0.000 0.265 375 T C 1.919 176.686 174.700 0.110 0.000 1.038 375 T CA 1.648 63.875 62.100 0.213 0.000 1.144 375 T CB -0.296 68.767 68.868 0.326 0.000 0.866 375 T HN 0.439 nan 8.240 nan 0.000 0.434 376 M N 0.850 120.557 119.600 0.179 0.000 2.267 376 M HA -0.076 4.296 4.480 -0.180 0.000 0.263 376 M C 1.941 178.217 176.300 -0.039 0.000 1.063 376 M CA 1.193 56.577 55.300 0.139 0.000 1.090 376 M CB -0.167 32.613 32.600 0.300 0.000 1.392 376 M HN 0.080 nan 8.290 nan 0.000 0.422 377 Q N -0.298 119.411 119.800 -0.153 0.000 2.360 377 Q HA 0.174 4.406 4.340 -0.180 0.000 0.202 377 Q C 0.749 176.534 176.000 -0.359 0.000 0.915 377 Q CA 0.548 56.189 55.803 -0.269 0.000 0.943 377 Q CB 0.531 29.166 28.738 -0.172 0.000 1.064 377 Q HN 0.656 nan 8.270 nan 0.000 0.511 378 G N 2.685 111.088 108.800 -0.662 0.000 2.341 378 G HA2 -0.264 3.588 3.960 -0.180 0.000 0.278 378 G HA3 -0.264 3.588 3.960 -0.180 0.000 0.278 378 G C 0.239 174.700 174.900 -0.731 0.000 1.111 378 G CA 0.400 44.700 45.100 -1.334 0.000 0.982 378 G HN 0.409 nan 8.290 nan 0.000 0.502 379 M N -0.812 118.554 119.600 -0.390 0.000 2.248 379 M HA 0.453 4.824 4.480 -0.180 0.000 0.343 379 M C 1.437 177.786 176.300 0.082 0.000 1.243 379 M CA 1.514 56.788 55.300 -0.045 0.000 1.025 379 M CB 0.798 33.474 32.600 0.127 0.000 1.759 379 M HN 1.690 nan 8.290 nan 0.000 0.452 380 G N 2.472 111.306 108.800 0.057 0.000 2.339 380 G HA2 -0.216 3.636 3.960 -0.180 0.000 0.209 380 G HA3 -0.216 3.636 3.960 -0.180 0.000 0.209 380 G C -0.025 174.898 174.900 0.039 0.000 1.015 380 G CA 0.093 45.242 45.100 0.080 0.000 0.635 380 G HN 1.035 nan 8.290 nan 0.000 0.499 381 K N 1.288 121.684 120.400 -0.006 0.000 2.126 381 K HA 0.599 4.810 4.320 -0.180 0.000 0.257 381 K C -2.829 173.718 176.600 -0.087 0.000 1.007 381 K CA -1.685 54.577 56.287 -0.041 0.000 0.928 381 K CB 1.084 33.546 32.500 -0.065 0.000 1.013 381 K HN 0.048 nan 8.250 nan 0.000 0.473 382 P HA -0.046 nan 4.420 nan 0.000 0.262 382 P C 0.423 177.560 177.300 -0.272 0.000 1.182 382 P CA 1.292 64.250 63.100 -0.236 0.000 0.761 382 P CB 0.444 31.854 31.700 -0.483 0.000 0.795 383 G N 1.689 110.434 108.800 -0.092 0.000 2.162 383 G HA2 -0.221 3.630 3.960 -0.180 0.000 0.260 383 G HA3 -0.221 3.630 3.960 -0.180 0.000 0.260 383 G C 0.227 174.841 174.900 -0.478 0.000 0.976 383 G CA 0.259 45.296 45.100 -0.105 0.000 0.655 383 G HN 0.799 nan 8.290 nan 0.000 0.533 384 S N -0.196 115.202 115.700 -0.504 0.000 2.750 384 S HA 0.668 5.029 4.470 -0.180 0.000 0.276 384 S C -0.823 173.580 174.600 -0.328 0.000 1.165 384 S CA -0.055 57.865 58.200 -0.467 0.000 1.047 384 S CB 1.111 64.157 63.200 -0.257 0.000 1.056 384 S HN 0.694 nan 8.310 nan 0.000 0.481 385 N N 2.555 121.070 118.700 -0.308 0.000 3.356 385 N HA 0.292 4.924 4.740 -0.180 0.000 0.246 385 N C -1.870 173.749 175.510 0.183 0.000 1.480 385 N CA -0.522 52.543 53.050 0.026 0.000 0.877 385 N CB 1.427 40.009 38.487 0.160 0.000 1.431 385 N HN 0.658 nan 8.380 nan 0.000 0.500 386 M N 1.532 121.268 119.600 0.227 0.000 2.088 386 M HA 0.396 4.768 4.480 -0.180 0.000 0.346 386 M C -1.666 174.813 176.300 0.300 0.000 1.111 386 M CA -0.472 54.966 55.300 0.231 0.000 1.017 386 M CB 0.617 33.331 32.600 0.189 0.000 1.568 386 M HN 0.521 nan 8.290 nan 0.000 0.445 387 W N 3.262 124.595 121.300 0.056 0.000 3.405 387 W HA 0.373 4.926 4.660 -0.177 0.000 0.329 387 W C -1.078 175.373 176.519 -0.114 0.000 1.142 387 W CA -0.592 56.732 57.345 -0.035 0.000 1.235 387 W CB 1.546 30.990 29.460 -0.027 0.000 1.341 387 W HN 0.518 nan 8.180 nan 0.000 0.481 388 S N 2.278 117.734 115.700 -0.407 0.000 2.597 388 S HA 0.042 4.403 4.470 -0.180 0.000 0.224 388 S C 1.344 175.518 174.600 -0.710 0.000 0.955 388 S CA 0.795 58.719 58.200 -0.460 0.000 0.933 388 S CB -0.018 63.063 63.200 -0.198 0.000 0.788 388 S HN 1.046 nan 8.310 nan 0.000 0.488 389 T N -1.066 112.518 114.554 -1.617 0.000 6.885 389 T HA -0.281 3.961 4.350 -0.180 0.000 0.286 389 T C 1.079 175.440 174.700 -0.565 0.000 2.119 389 T CA 1.984 63.151 62.100 -1.554 0.000 3.358 389 T CB -2.697 65.588 68.868 -0.971 0.000 1.764 389 T HN 0.576 nan 8.240 nan 0.000 1.202 390 T N -2.669 111.663 114.554 -0.370 0.000 3.039 390 T HA 0.352 4.594 4.350 -0.180 0.000 0.250 390 T C 0.935 175.592 174.700 -0.073 0.000 1.052 390 T CA 0.343 62.340 62.100 -0.171 0.000 1.125 390 T CB 0.270 69.039 68.868 -0.166 0.000 0.908 390 T HN 0.780 nan 8.240 nan 0.000 0.473 391 Q N -0.041 119.752 119.800 -0.011 0.000 2.527 391 Q HA 0.563 4.795 4.340 -0.180 0.000 0.220 391 Q C 0.816 176.942 176.000 0.211 0.000 1.014 391 Q CA -0.441 55.373 55.803 0.017 0.000 0.978 391 Q CB 1.129 29.795 28.738 -0.120 0.000 1.245 391 Q HN 0.418 nan 8.270 nan 0.000 0.513 392 G N -0.664 108.168 108.800 0.055 0.000 2.175 392 G HA2 -0.226 3.626 3.960 -0.180 0.000 0.244 392 G HA3 -0.226 3.626 3.960 -0.180 0.000 0.244 392 G C 0.015 174.908 174.900 -0.011 0.000 0.982 392 G CA 0.033 45.147 45.100 0.024 0.000 0.641 392 G HN 0.342 nan 8.290 nan 0.000 0.527 393 V N 1.681 121.582 119.914 -0.021 0.000 2.655 393 V HA 0.254 4.266 4.120 -0.180 0.000 0.300 393 V C -0.891 175.041 176.094 -0.271 0.000 1.044 393 V CA -0.168 62.000 62.300 -0.221 0.000 1.095 393 V CB 1.194 32.932 31.823 -0.141 0.000 0.952 393 V HN 0.128 nan 8.190 nan 0.000 0.485 394 P HA 0.114 nan 4.420 nan 0.000 0.277 394 P C -0.052 176.956 177.300 -0.486 0.000 1.617 394 P CA 0.279 63.064 63.100 -0.524 0.000 0.829 394 P CB -0.209 31.171 31.700 -0.534 0.000 1.774 395 L N -0.601 120.403 121.223 -0.366 0.000 2.479 395 L HA 0.220 4.452 4.340 -0.180 0.000 0.248 395 L C 1.072 177.781 176.870 -0.267 0.000 1.205 395 L CA -0.509 54.252 54.840 -0.132 0.000 0.817 395 L CB 0.189 42.370 42.059 0.203 0.000 1.162 395 L HN -0.088 nan 8.230 nan 0.000 0.486 396 D N -0.486 119.901 120.400 -0.022 0.000 2.435 396 D HA 0.048 4.580 4.640 -0.180 0.000 0.230 396 D C 0.727 177.190 176.300 0.272 0.000 1.215 396 D CA 0.251 54.279 54.000 0.045 0.000 0.947 396 D CB 0.090 40.962 40.800 0.120 0.000 1.048 396 D HN 0.286 nan 8.370 nan 0.000 0.512 397 Y N 1.322 121.827 120.300 0.340 0.000 2.497 397 Y HA -0.100 4.340 4.550 -0.185 0.000 0.292 397 Y C 1.966 178.082 175.900 0.360 0.000 1.137 397 Y CA 0.208 58.567 58.100 0.431 0.000 1.285 397 Y CB 0.267 38.923 38.460 0.327 0.000 0.991 397 Y HN 0.397 nan 8.280 nan 0.000 0.556 398 E N 0.190 120.632 120.200 0.404 0.000 2.158 398 E HA -0.128 4.114 4.350 -0.180 0.000 0.191 398 E C 0.171 176.980 176.600 0.347 0.000 0.982 398 E CA 0.054 56.643 56.400 0.315 0.000 0.823 398 E CB -0.037 29.799 29.700 0.227 0.000 0.766 398 E HN 0.222 nan 8.360 nan 0.000 0.468 399 F N 1.292 121.389 119.950 0.245 0.000 2.538 399 F HA 0.061 4.479 4.527 -0.181 0.000 0.371 399 F C -0.398 175.577 175.800 0.292 0.000 1.087 399 F CA -0.479 57.667 58.000 0.243 0.000 1.250 399 F CB 0.342 39.460 39.000 0.197 0.000 1.110 399 F HN -0.141 nan 8.300 nan 0.000 0.570 400 Y N 8.041 128.031 120.300 -0.517 0.000 2.331 400 Y HA 0.484 4.925 4.550 -0.181 0.000 0.338 400 Y C -1.906 173.791 175.900 -0.340 0.000 0.976 400 Y CA -1.573 56.365 58.100 -0.269 0.000 1.137 400 Y CB 0.739 39.116 38.460 -0.139 0.000 1.172 400 Y HN 0.549 nan 8.280 nan 0.000 0.478 401 F N 8.798 128.212 119.950 -0.893 0.000 2.607 401 F HA 0.575 4.994 4.527 -0.181 0.000 0.322 401 F C -2.746 172.643 175.800 -0.685 0.000 1.176 401 F CA -2.631 54.934 58.000 -0.724 0.000 0.977 401 F CB 1.749 40.649 39.000 -0.167 0.000 1.242 401 F HN 0.393 nan 8.300 nan 0.000 0.465 402 P HA 0.220 nan 4.420 nan 0.000 0.266 402 P C -0.163 176.946 177.300 -0.317 0.000 1.195 402 P CA 0.084 62.738 63.100 -0.742 0.000 0.768 402 P CB 0.717 31.659 31.700 -1.264 0.000 0.838 403 G N 1.404 110.098 108.800 -0.178 0.000 2.502 403 G HA2 0.258 4.110 3.960 -0.180 0.000 0.305 403 G HA3 0.258 4.110 3.960 -0.180 0.000 0.305 403 G C 0.265 174.958 174.900 -0.344 0.000 1.190 403 G CA -0.518 44.461 45.100 -0.201 0.000 0.933 403 G HN 0.566 nan 8.290 nan 0.000 0.503 404 Y N -1.230 118.834 120.300 -0.393 0.000 2.333 404 Y HA 0.101 4.543 4.550 -0.180 0.000 0.290 404 Y C 2.410 177.995 175.900 -0.525 0.000 1.144 404 Y CA 0.922 58.680 58.100 -0.571 0.000 1.228 404 Y CB -0.729 37.034 38.460 -1.161 0.000 0.985 404 Y HN 0.346 nan 8.280 nan 0.000 0.542 405 A N 0.910 123.243 122.820 -0.813 0.000 2.216 405 A HA -0.093 4.119 4.320 -0.180 0.000 0.214 405 A C 1.774 179.207 177.584 -0.252 0.000 1.160 405 A CA 0.987 52.602 52.037 -0.703 0.000 0.725 405 A CB -0.741 17.719 19.000 -0.900 0.000 0.784 405 A HN 0.644 nan 8.150 nan 0.000 0.472 406 E N -1.187 118.928 120.200 -0.142 0.000 2.494 406 E HA 0.222 4.464 4.350 -0.180 0.000 0.193 406 E C 1.303 178.023 176.600 0.199 0.000 1.074 406 E CA 0.264 56.709 56.400 0.076 0.000 0.867 406 E CB -0.181 29.563 29.700 0.074 0.000 0.924 406 E HN 0.720 nan 8.360 nan 0.000 0.502 407 G N 0.428 109.353 108.800 0.208 0.000 2.241 407 G HA2 -0.357 3.494 3.960 -0.180 0.000 0.244 407 G HA3 -0.357 3.494 3.960 -0.180 0.000 0.244 407 G C 0.901 176.009 174.900 0.346 0.000 0.998 407 G CA -0.035 45.262 45.100 0.329 0.000 0.621 407 G HN 0.699 nan 8.290 nan 0.000 0.519 408 G N 0.832 109.843 108.800 0.353 0.000 2.660 408 G HA2 -0.291 3.561 3.960 -0.180 0.000 0.321 408 G HA3 -0.291 3.561 3.960 -0.180 0.000 0.321 408 G C 1.367 176.543 174.900 0.460 0.000 1.246 408 G CA 2.409 47.792 45.100 0.471 0.000 1.000 408 G HN 1.986 nan 8.290 nan 0.000 0.550 409 I N 0.116 120.792 120.570 0.177 0.000 3.684 409 I HA 0.297 4.359 4.170 -0.180 0.000 0.304 409 I C 2.261 178.452 176.117 0.122 0.000 1.278 409 I CA 1.574 62.852 61.300 -0.037 0.000 1.272 409 I CB 0.002 37.498 38.000 -0.839 0.000 1.029 409 I HN 0.506 nan 8.210 nan 0.000 0.458 410 S N 1.231 117.052 115.700 0.201 0.000 2.388 410 S HA 0.172 4.534 4.470 -0.180 0.000 0.223 410 S C 1.901 176.542 174.600 0.068 0.000 1.034 410 S CA 0.659 58.945 58.200 0.144 0.000 0.963 410 S CB -0.684 62.640 63.200 0.207 0.000 0.827 410 S HN 0.769 nan 8.310 nan 0.000 0.481 411 G N 1.824 110.738 108.800 0.189 0.000 2.179 411 G HA2 -0.249 3.602 3.960 -0.180 0.000 0.257 411 G HA3 -0.249 3.602 3.960 -0.180 0.000 0.257 411 G C -0.214 174.624 174.900 -0.104 0.000 1.010 411 G CA 0.342 45.450 45.100 0.013 0.000 0.736 411 G HN 0.666 nan 8.290 nan 0.000 0.513 412 D N 0.040 120.429 120.400 -0.018 0.000 2.367 412 D HA 0.263 4.794 4.640 -0.180 0.000 0.255 412 D C 1.567 177.839 176.300 -0.048 0.000 1.300 412 D CA -0.123 53.820 54.000 -0.094 0.000 0.959 412 D CB -0.249 40.447 40.800 -0.172 0.000 1.064 412 D HN 0.196 nan 8.370 nan 0.000 0.509 413 C N 2.758 122.012 119.300 -0.077 0.000 2.466 413 C HA -0.032 4.320 4.460 -0.180 0.000 0.283 413 C C 2.092 177.091 174.990 0.015 0.000 1.472 413 C CA 0.170 59.174 59.018 -0.023 0.000 1.765 413 C CB -0.861 26.840 27.740 -0.064 0.000 1.724 413 C HN 0.718 nan 8.230 nan 0.000 0.560 414 E N 0.356 120.532 120.200 -0.039 0.000 2.372 414 E HA 0.033 4.275 4.350 -0.180 0.000 0.201 414 E C 1.466 178.046 176.600 -0.032 0.000 0.938 414 E CA 0.331 56.714 56.400 -0.028 0.000 0.944 414 E CB 0.088 29.743 29.700 -0.076 0.000 0.937 414 E HN 0.531 nan 8.360 nan 0.000 0.495 415 N N 0.501 119.132 118.700 -0.115 0.000 2.205 415 N HA 0.048 4.679 4.740 -0.180 0.000 0.201 415 N C -0.241 175.389 175.510 0.200 0.000 1.128 415 N CA 0.475 53.461 53.050 -0.106 0.000 0.867 415 N CB 1.379 39.491 38.487 -0.626 0.000 0.996 415 N HN 0.108 nan 8.380 nan 0.000 0.503 416 S N -1.176 114.658 115.700 0.223 0.000 2.720 416 S HA 0.674 5.035 4.470 -0.180 0.000 0.287 416 S C -0.178 174.584 174.600 0.269 0.000 1.168 416 S CA -0.706 57.709 58.200 0.357 0.000 0.832 416 S CB 1.896 65.325 63.200 0.380 0.000 1.166 416 S HN -0.038 nan 8.310 nan 0.000 0.493 417 A N -0.051 122.921 122.820 0.255 0.000 2.462 417 A HA 0.703 4.915 4.320 -0.180 0.000 0.261 417 A C 1.686 179.470 177.584 0.334 0.000 1.323 417 A CA 0.311 52.535 52.037 0.311 0.000 0.913 417 A CB -1.302 17.897 19.000 0.332 0.000 1.028 417 A HN 1.329 nan 8.150 nan 0.000 0.511 418 A N -0.157 122.821 122.820 0.264 0.000 1.972 418 A HA 0.062 4.274 4.320 -0.180 0.000 0.219 418 A C 2.193 179.871 177.584 0.156 0.000 1.169 418 A CA 1.709 53.892 52.037 0.244 0.000 0.635 418 A CB -0.891 18.222 19.000 0.189 0.000 0.810 418 A HN 0.795 nan 8.150 nan 0.000 0.446 419 G N -1.783 107.114 108.800 0.162 0.000 2.498 419 G HA2 -0.168 3.684 3.960 -0.180 0.000 0.219 419 G HA3 -0.168 3.684 3.960 -0.180 0.000 0.219 419 G C 1.290 176.462 174.900 0.455 0.000 1.119 419 G CA 0.968 46.200 45.100 0.221 0.000 0.766 419 G HN 0.488 nan 8.290 nan 0.000 0.552 420 F N 0.258 120.297 119.950 0.148 0.000 2.128 420 F HA 0.186 4.605 4.527 -0.180 0.000 0.295 420 F C 2.227 177.985 175.800 -0.070 0.000 1.100 420 F CA 1.981 59.912 58.000 -0.114 0.000 1.260 420 F CB 0.290 38.920 39.000 -0.617 0.000 1.009 420 F HN 0.154 nan 8.300 nan 0.000 0.476 421 K N -3.234 117.241 120.400 0.125 0.000 2.948 421 K HA -0.049 4.163 4.320 -0.180 0.000 0.182 421 K C 1.719 178.449 176.600 0.216 0.000 1.750 421 K CA 0.128 56.438 56.287 0.038 0.000 1.390 421 K CB -0.888 31.390 32.500 -0.371 0.000 1.986 421 K HN 0.068 nan 8.250 nan 0.000 0.628 422 F N 2.667 122.689 119.950 0.120 0.000 2.134 422 F HA -0.002 4.417 4.527 -0.180 0.000 0.299 422 F C 1.954 177.727 175.800 -0.045 0.000 1.097 422 F CA 1.886 59.926 58.000 0.067 0.000 1.264 422 F CB -0.321 38.727 39.000 0.080 0.000 1.001 422 F HN 0.179 nan 8.300 nan 0.000 0.479 423 A N -0.211 122.510 122.820 -0.166 0.000 1.883 423 A HA -0.247 3.965 4.320 -0.180 0.000 0.217 423 A C 2.046 179.368 177.584 -0.436 0.000 1.186 423 A CA 1.907 53.748 52.037 -0.326 0.000 0.624 423 A CB -1.768 16.907 19.000 -0.541 0.000 0.822 423 A HN 0.624 nan 8.150 nan 0.000 0.444 424 W N -0.538 120.690 121.300 -0.120 0.000 2.392 424 W HA -0.016 4.536 4.660 -0.181 0.000 0.279 424 W C 2.434 178.818 176.519 -0.225 0.000 1.225 424 W CA 1.047 58.299 57.345 -0.154 0.000 1.233 424 W CB -0.184 29.166 29.460 -0.185 0.000 1.122 424 W HN 0.220 nan 8.180 nan 0.000 0.561 425 R N -0.906 119.490 120.500 -0.172 0.000 2.112 425 R HA 0.035 4.267 4.340 -0.180 0.000 0.216 425 R C 2.076 178.080 176.300 -0.493 0.000 1.080 425 R CA 1.077 57.009 56.100 -0.280 0.000 0.996 425 R CB -0.475 29.684 30.300 -0.235 0.000 0.902 425 R HN 0.096 nan 8.270 nan 0.000 0.449 426 M N -0.095 118.992 119.600 -0.855 0.000 2.236 426 M HA 0.063 4.435 4.480 -0.180 0.000 0.266 426 M C -0.371 175.339 176.300 -0.983 0.000 1.070 426 M CA 1.573 56.213 55.300 -1.100 0.000 1.137 426 M CB 0.378 31.969 32.600 -1.682 0.000 1.378 426 M HN -0.180 nan 8.290 nan 0.000 0.426 427 F N 0.186 119.927 119.950 -0.348 0.000 2.458 427 F HA 0.312 4.731 4.527 -0.181 0.000 0.330 427 F C 0.722 176.358 175.800 -0.274 0.000 1.082 427 F CA -0.900 56.922 58.000 -0.296 0.000 0.995 427 F CB 0.902 39.727 39.000 -0.291 0.000 1.170 427 F HN 0.163 nan 8.300 nan 0.000 0.478 428 D N -1.012 119.303 120.400 -0.141 0.000 2.469 428 D HA 0.181 4.713 4.640 -0.180 0.000 0.213 428 D C 1.370 177.568 176.300 -0.171 0.000 1.135 428 D CA 0.196 54.106 54.000 -0.151 0.000 0.834 428 D CB 0.305 41.008 40.800 -0.163 0.000 1.009 428 D HN 0.786 nan 8.370 nan 0.000 0.507 429 G N 0.782 109.410 108.800 -0.287 0.000 2.225 429 G HA2 -0.377 3.474 3.960 -0.180 0.000 0.267 429 G HA3 -0.377 3.474 3.960 -0.180 0.000 0.267 429 G C 0.746 175.576 174.900 -0.116 0.000 1.024 429 G CA 1.076 46.062 45.100 -0.190 0.000 0.784 429 G HN 0.501 nan 8.290 nan 0.000 0.507 430 K N -2.597 117.606 120.400 -0.329 0.000 2.868 430 K HA 0.121 4.333 4.320 -0.180 0.000 0.197 430 K C 2.202 178.800 176.600 -0.002 0.000 1.543 430 K CA 0.821 57.084 56.287 -0.040 0.000 1.212 430 K CB 0.133 32.607 32.500 -0.044 0.000 1.840 430 K HN 0.388 nan 8.250 nan 0.000 0.571 431 T N -1.946 112.484 114.554 -0.207 0.000 2.955 431 T HA 0.104 4.346 4.350 -0.180 0.000 0.251 431 T C 0.566 175.214 174.700 -0.086 0.000 1.002 431 T CA 0.097 62.164 62.100 -0.055 0.000 0.970 431 T CB 0.788 69.615 68.868 -0.069 0.000 1.091 431 T HN 0.013 nan 8.240 nan 0.000 0.495 432 T N 0.954 115.278 114.554 -0.383 0.000 2.886 432 T HA 0.674 4.915 4.350 -0.180 0.000 0.292 432 T C -2.059 172.453 174.700 -0.313 0.000 1.012 432 T CA -0.724 61.306 62.100 -0.116 0.000 0.982 432 T CB 0.892 69.740 68.868 -0.034 0.000 1.018 432 T HN 0.156 nan 8.240 nan 0.000 0.451 433 F N 3.805 123.939 119.950 0.306 0.000 2.588 433 F HA 0.632 5.051 4.527 -0.180 0.000 0.314 433 F C -2.203 173.448 175.800 -0.250 0.000 1.069 433 F CA -2.295 55.740 58.000 0.058 0.000 0.931 433 F CB 1.550 40.542 39.000 -0.013 0.000 1.260 433 F HN 0.361 nan 8.300 nan 0.000 0.465 434 P HA 0.194 nan 4.420 nan 0.000 0.275 434 P C -0.907 176.229 177.300 -0.273 0.000 1.266 434 P CA -0.534 62.051 63.100 -0.858 0.000 0.793 434 P CB 0.839 31.987 31.700 -0.919 0.000 1.074 435 S N 0.361 115.937 115.700 -0.206 0.000 2.395 435 S HA 0.492 4.854 4.470 -0.180 0.000 0.207 435 S C -2.747 171.776 174.600 -0.127 0.000 1.454 435 S CA -1.664 56.476 58.200 -0.101 0.000 1.211 435 S CB -0.426 62.760 63.200 -0.023 0.000 1.093 435 S HN 0.128 nan 8.310 nan 0.000 0.472 436 P HA 0.369 nan 4.420 nan 0.000 0.278 436 P C -0.962 176.262 177.300 -0.127 0.000 1.258 436 P CA -0.553 62.461 63.100 -0.144 0.000 0.811 436 P CB 1.045 32.667 31.700 -0.129 0.000 1.063 437 S N 0.875 116.486 115.700 -0.148 0.000 2.519 437 S HA 0.293 4.655 4.470 -0.180 0.000 0.309 437 S C 0.682 175.214 174.600 -0.113 0.000 1.100 437 S CA -0.676 57.447 58.200 -0.128 0.000 1.059 437 S CB -0.148 62.945 63.200 -0.178 0.000 1.008 437 S HN 0.444 nan 8.310 nan 0.000 0.478 438 N N 5.401 124.059 118.700 -0.071 0.000 2.322 438 N HA 0.109 4.741 4.740 -0.180 0.000 0.194 438 N C 0.801 176.287 175.510 -0.039 0.000 1.126 438 N CA 0.180 53.206 53.050 -0.039 0.000 0.845 438 N CB -0.115 38.371 38.487 -0.002 0.000 0.976 438 N HN 0.594 nan 8.380 nan 0.000 0.475 439 L N -0.906 120.251 121.223 -0.111 0.000 2.526 439 L HA 0.211 4.443 4.340 -0.180 0.000 0.210 439 L C 0.477 177.192 176.870 -0.259 0.000 1.048 439 L CA 0.022 54.748 54.840 -0.191 0.000 0.852 439 L CB -0.060 41.869 42.059 -0.217 0.000 1.128 439 L HN 0.005 nan 8.230 nan 0.000 0.482 440 N N 1.158 119.670 118.700 -0.314 0.000 3.245 440 N HA 0.056 4.688 4.740 -0.180 0.000 0.296 440 N C -0.608 174.775 175.510 -0.213 0.000 1.254 440 N CA 0.359 53.217 53.050 -0.320 0.000 1.190 440 N CB -0.006 38.188 38.487 -0.488 0.000 1.460 440 N HN 0.039 nan 8.380 nan 0.000 0.538 441 T N -1.265 113.211 114.554 -0.129 0.000 2.843 441 T HA 0.265 4.507 4.350 -0.180 0.000 0.302 441 T C 0.927 175.630 174.700 0.005 0.000 1.232 441 T CA -0.476 61.578 62.100 -0.077 0.000 1.009 441 T CB 0.908 69.741 68.868 -0.059 0.000 1.254 441 T HN 0.090 nan 8.240 nan 0.000 0.504 442 S N 1.080 116.803 115.700 0.039 0.000 2.383 442 S HA -0.046 4.316 4.470 -0.180 0.000 0.229 442 S C 1.954 176.695 174.600 0.235 0.000 1.030 442 S CA 1.502 59.821 58.200 0.199 0.000 1.002 442 S CB -0.409 62.849 63.200 0.096 0.000 0.829 442 S HN 0.800 nan 8.310 nan 0.000 0.467 443 A N 0.668 123.563 122.820 0.125 0.000 2.251 443 A HA 0.496 4.708 4.320 -0.180 0.000 0.209 443 A C 1.260 178.963 177.584 0.199 0.000 1.187 443 A CA 0.602 52.728 52.037 0.149 0.000 0.823 443 A CB -0.384 18.674 19.000 0.098 0.000 0.846 443 A HN 0.474 nan 8.150 nan 0.000 0.486 444 G N -0.887 107.982 108.800 0.115 0.000 3.075 444 G HA2 0.473 4.325 3.960 -0.180 0.000 0.156 444 G HA3 0.473 4.325 3.960 -0.180 0.000 0.156 444 G C -0.280 174.496 174.900 -0.206 0.000 1.403 444 G CA -0.150 44.908 45.100 -0.070 0.000 1.033 444 G HN 0.392 nan 8.290 nan 0.000 0.589 445 Q N -0.490 119.082 119.800 -0.380 0.000 2.315 445 Q HA 0.453 4.684 4.340 -0.180 0.000 0.273 445 Q C -1.508 174.498 176.000 0.010 0.000 1.053 445 Q CA -0.917 54.786 55.803 -0.166 0.000 0.817 445 Q CB 1.769 30.302 28.738 -0.342 0.000 1.326 445 Q HN 0.915 nan 8.270 nan 0.000 0.423 446 H N 2.986 122.103 119.070 0.077 0.000 2.990 446 H HA 0.689 5.137 4.556 -0.180 0.000 0.336 446 H C -1.338 174.080 175.328 0.150 0.000 1.306 446 H CA -0.864 55.215 56.048 0.052 0.000 1.118 446 H CB 1.322 31.103 29.762 0.032 0.000 1.856 446 H HN 0.737 nan 8.280 nan 0.000 0.538 447 I N -2.003 118.415 120.570 -0.252 0.000 2.969 447 I HA 0.582 4.644 4.170 -0.180 0.000 0.307 447 I C -3.231 172.567 176.117 -0.532 0.000 1.149 447 I CA -2.872 58.066 61.300 -0.602 0.000 1.008 447 I CB 2.933 40.557 38.000 -0.626 0.000 1.232 447 I HN 0.180 nan 8.210 nan 0.000 0.435 448 P HA 0.251 nan 4.420 nan 0.000 0.281 448 P C 0.094 177.201 177.300 -0.321 0.000 1.252 448 P CA -0.402 62.416 63.100 -0.469 0.000 0.778 448 P CB 1.130 32.498 31.700 -0.554 0.000 0.895 449 R N 3.533 123.939 120.500 -0.157 0.000 2.105 449 R HA -0.119 4.113 4.340 -0.180 0.000 0.239 449 R C 1.481 177.695 176.300 -0.143 0.000 1.135 449 R CA 1.528 57.550 56.100 -0.130 0.000 0.967 449 R CB -0.662 29.598 30.300 -0.067 0.000 0.861 449 R HN 0.438 nan 8.270 nan 0.000 0.442 450 L N 0.290 121.449 121.223 -0.107 0.000 2.362 450 L HA -0.075 4.157 4.340 -0.180 0.000 0.219 450 L C 1.188 177.903 176.870 -0.258 0.000 1.134 450 L CA 0.944 55.738 54.840 -0.077 0.000 0.807 450 L CB 0.009 42.095 42.059 0.045 0.000 0.927 450 L HN 0.063 nan 8.230 nan 0.000 0.447 451 K N -0.427 119.716 120.400 -0.428 0.000 2.564 451 K HA 0.301 4.513 4.320 -0.180 0.000 0.205 451 K C 1.365 177.533 176.600 -0.719 0.000 1.053 451 K CA -0.041 55.817 56.287 -0.715 0.000 1.072 451 K CB 0.726 32.552 32.500 -1.123 0.000 0.822 451 K HN 0.197 nan 8.250 nan 0.000 0.497 452 I N 1.671 121.892 120.570 -0.581 0.000 2.208 452 I HA -0.223 3.839 4.170 -0.180 0.000 0.245 452 I C -0.853 174.880 176.117 -0.640 0.000 1.097 452 I CA 1.495 62.450 61.300 -0.574 0.000 1.363 452 I CB -1.027 36.742 38.000 -0.385 0.000 1.051 452 I HN 0.043 nan 8.210 nan 0.000 0.413 453 P HA -0.161 nan 4.420 nan 0.000 0.215 453 P C 1.255 178.239 177.300 -0.527 0.000 1.153 453 P CA 1.365 64.065 63.100 -0.667 0.000 0.853 453 P CB 0.052 31.275 31.700 -0.795 0.000 0.788 454 E N -1.243 118.625 120.200 -0.555 0.000 2.106 454 E HA -0.125 4.117 4.350 -0.180 0.000 0.192 454 E C 2.089 178.482 176.600 -0.346 0.000 0.984 454 E CA 0.983 57.118 56.400 -0.442 0.000 0.806 454 E CB -1.403 27.953 29.700 -0.574 0.000 0.750 454 E HN 0.226 nan 8.360 nan 0.000 0.458 455 C N 0.192 119.224 119.300 -0.447 0.000 2.446 455 C HA -0.030 4.322 4.460 -0.180 0.000 0.277 455 C C 2.544 177.387 174.990 -0.245 0.000 1.275 455 C CA 0.299 59.107 59.018 -0.349 0.000 1.727 455 C CB -0.803 26.446 27.740 -0.818 0.000 2.010 455 C HN 0.377 nan 8.230 nan 0.000 0.486 456 I N 0.398 120.735 120.570 -0.388 0.000 2.202 456 I HA -0.220 3.842 4.170 -0.180 0.000 0.242 456 I C 2.496 178.294 176.117 -0.531 0.000 1.091 456 I CA 1.704 62.782 61.300 -0.369 0.000 1.368 456 I CB -0.327 37.428 38.000 -0.409 0.000 1.058 456 I HN 0.338 nan 8.210 nan 0.000 0.410 457 M N -0.317 118.952 119.600 -0.551 0.000 2.388 457 M HA 0.029 4.401 4.480 -0.180 0.000 0.265 457 M C 2.073 178.170 176.300 -0.338 0.000 1.088 457 M CA 1.380 56.278 55.300 -0.670 0.000 1.134 457 M CB -0.342 32.042 32.600 -0.359 0.000 1.384 457 M HN 0.285 nan 8.290 nan 0.000 0.447 458 G N -0.925 107.758 108.800 -0.194 0.000 2.656 458 G HA2 0.284 4.136 3.960 -0.180 0.000 0.211 458 G HA3 0.284 4.136 3.960 -0.180 0.000 0.211 458 G C 1.192 176.106 174.900 0.025 0.000 1.137 458 G CA 0.570 45.640 45.100 -0.049 0.000 0.802 458 G HN 0.553 nan 8.290 nan 0.000 0.527 459 G N -0.591 108.241 108.800 0.055 0.000 2.162 459 G HA2 -0.262 3.590 3.960 -0.180 0.000 0.260 459 G HA3 -0.262 3.590 3.960 -0.180 0.000 0.260 459 G C 0.141 175.149 174.900 0.181 0.000 0.976 459 G CA 0.959 46.141 45.100 0.137 0.000 0.655 459 G HN 0.857 nan 8.290 nan 0.000 0.533 460 K N -1.447 119.119 120.400 0.278 0.000 2.578 460 K HA 0.686 4.897 4.320 -0.180 0.000 0.269 460 K C -2.071 174.825 176.600 0.494 0.000 0.941 460 K CA -0.976 55.504 56.287 0.322 0.000 0.847 460 K CB 1.419 34.012 32.500 0.155 0.000 1.397 460 K HN 0.443 nan 8.250 nan 0.000 0.422 461 F N 1.202 121.357 119.950 0.341 0.000 2.744 461 F HA 0.372 4.790 4.527 -0.181 0.000 0.311 461 F C -1.879 174.201 175.800 0.467 0.000 1.144 461 F CA -0.437 57.774 58.000 0.352 0.000 0.938 461 F CB 1.997 41.182 39.000 0.308 0.000 1.292 461 F HN 0.440 nan 8.300 nan 0.000 0.444 462 Q N 3.226 122.844 119.800 -0.303 0.000 2.315 462 Q HA 0.501 4.733 4.340 -0.180 0.000 0.273 462 Q C -1.943 173.996 176.000 -0.102 0.000 1.053 462 Q CA -0.397 55.324 55.803 -0.137 0.000 0.817 462 Q CB 2.913 31.564 28.738 -0.145 0.000 1.326 462 Q HN 0.790 nan 8.270 nan 0.000 0.423 463 W N 0.927 122.231 121.300 0.007 0.000 2.940 463 W HA 0.731 5.282 4.660 -0.181 0.000 0.394 463 W C -1.510 175.204 176.519 0.324 0.000 1.155 463 W CA -0.774 56.664 57.345 0.156 0.000 1.165 463 W CB 0.449 30.103 29.460 0.324 0.000 1.492 463 W HN 0.325 nan 8.180 nan 0.000 0.593 464 S N 1.168 117.203 115.700 0.558 0.000 2.472 464 S HA 0.737 5.098 4.470 -0.180 0.000 0.303 464 S C 0.069 175.157 174.600 0.814 0.000 1.099 464 S CA 0.187 58.708 58.200 0.536 0.000 1.077 464 S CB 0.854 64.344 63.200 0.484 0.000 1.031 464 S HN 1.612 nan 8.310 nan 0.000 0.487 465 G N 2.113 111.416 108.800 0.839 0.000 2.755 465 G HA2 -0.155 3.696 3.960 -0.180 0.000 0.686 465 G HA3 -0.155 3.696 3.960 -0.180 0.000 0.686 465 G C -0.842 174.422 174.900 0.607 0.000 1.427 465 G CA -0.690 44.894 45.100 0.808 0.000 0.873 465 G HN 0.732 nan 8.290 nan 0.000 0.580 466 K N 1.342 121.892 120.400 0.250 0.000 2.425 466 K HA 0.575 4.787 4.320 -0.180 0.000 0.259 466 K C 1.348 177.942 176.600 -0.010 0.000 0.978 466 K CA 0.525 56.720 56.287 -0.154 0.000 0.883 466 K CB 0.555 32.679 32.500 -0.626 0.000 1.110 466 K HN 2.384 nan 8.250 nan 0.000 0.436 467 G N 3.445 112.290 108.800 0.076 0.000 2.651 467 G HA2 -0.338 3.514 3.960 -0.180 0.000 0.315 467 G HA3 -0.338 3.514 3.960 -0.180 0.000 0.315 467 G C -0.486 174.587 174.900 0.288 0.000 1.258 467 G CA 0.132 45.319 45.100 0.146 0.000 1.002 467 G HN 0.535 nan 8.290 nan 0.000 0.551 468 F N 2.468 122.392 119.950 -0.044 0.000 2.434 468 F HA 0.582 5.002 4.527 -0.179 0.000 0.358 468 F C 1.179 176.987 175.800 0.013 0.000 1.136 468 F CA -0.901 57.025 58.000 -0.123 0.000 1.157 468 F CB 0.655 39.554 39.000 -0.169 0.000 1.167 468 F HN 0.707 nan 8.300 nan 0.000 0.539 469 A N 2.768 125.759 122.820 0.285 0.000 3.126 469 A HA 0.500 4.711 4.320 -0.180 0.000 0.268 469 A C 1.462 179.093 177.584 0.079 0.000 1.605 469 A CA 0.100 52.263 52.037 0.210 0.000 1.305 469 A CB -0.864 18.241 19.000 0.175 0.000 1.160 469 A HN 0.833 nan 8.150 nan 0.000 0.609 470 G N -0.262 108.604 108.800 0.108 0.000 3.042 470 G HA2 0.249 4.100 3.960 -0.180 0.000 0.212 470 G HA3 0.249 4.100 3.960 -0.180 0.000 0.212 470 G C 1.107 176.046 174.900 0.065 0.000 1.166 470 G CA 0.754 45.875 45.100 0.035 0.000 0.767 470 G HN 0.678 nan 8.290 nan 0.000 0.546 471 G N -0.249 108.600 108.800 0.081 0.000 2.402 471 G HA2 0.109 3.961 3.960 -0.180 0.000 0.216 471 G HA3 0.109 3.961 3.960 -0.180 0.000 0.216 471 G C 0.314 175.038 174.900 -0.293 0.000 1.162 471 G CA 1.063 46.174 45.100 0.017 0.000 0.777 471 G HN 0.454 nan 8.290 nan 0.000 0.539 472 D N -3.026 116.961 120.400 -0.688 0.000 2.622 472 D HA 0.254 4.786 4.640 -0.180 0.000 0.255 472 D C 1.298 177.372 176.300 -0.377 0.000 1.246 472 D CA -0.776 52.916 54.000 -0.513 0.000 0.795 472 D CB 0.477 40.909 40.800 -0.614 0.000 1.369 472 D HN -0.103 nan 8.370 nan 0.000 0.425 473 I N 0.280 120.717 120.570 -0.223 0.000 2.194 473 I HA -0.238 3.824 4.170 -0.180 0.000 0.246 473 I C 1.570 177.596 176.117 -0.152 0.000 1.093 473 I CA 1.189 62.356 61.300 -0.222 0.000 1.355 473 I CB -0.186 37.733 38.000 -0.134 0.000 1.046 473 I HN 0.210 nan 8.210 nan 0.000 0.413 474 S N -1.321 114.355 115.700 -0.040 0.000 2.593 474 S HA 0.006 4.368 4.470 -0.180 0.000 0.217 474 S C 1.501 176.191 174.600 0.150 0.000 0.966 474 S CA -0.048 58.183 58.200 0.053 0.000 0.914 474 S CB -0.443 62.799 63.200 0.070 0.000 0.776 474 S HN 0.494 nan 8.310 nan 0.000 0.523 475 H N 2.105 121.180 119.070 0.007 0.000 2.387 475 H HA -0.140 4.308 4.556 -0.179 0.000 0.299 475 H C 2.424 177.827 175.328 0.126 0.000 1.090 475 H CA 1.396 57.480 56.048 0.061 0.000 1.332 475 H CB 0.037 29.829 29.762 0.050 0.000 1.386 475 H HN 0.597 nan 8.280 nan 0.000 0.516 476 Q N 1.062 120.974 119.800 0.187 0.000 2.437 476 Q HA -0.082 4.150 4.340 -0.180 0.000 0.210 476 Q C 1.625 177.797 176.000 0.287 0.000 0.972 476 Q CA 0.909 56.847 55.803 0.224 0.000 0.903 476 Q CB -0.115 28.626 28.738 0.006 0.000 0.967 476 Q HN 0.505 nan 8.270 nan 0.000 0.486 477 L N 0.196 121.470 121.223 0.085 0.000 2.509 477 L HA 0.110 4.341 4.340 -0.180 0.000 0.222 477 L C 1.366 178.206 176.870 -0.050 0.000 1.123 477 L CA -0.236 54.496 54.840 -0.180 0.000 0.856 477 L CB -0.403 41.327 42.059 -0.548 0.000 0.985 477 L HN 0.365 nan 8.230 nan 0.000 0.456 478 H N 2.072 121.143 119.070 0.003 0.000 2.897 478 H HA 0.050 4.497 4.556 -0.181 0.000 0.347 478 H C -0.244 174.968 175.328 -0.194 0.000 1.068 478 H CA 0.241 56.217 56.048 -0.120 0.000 1.426 478 H CB 0.823 30.493 29.762 -0.153 0.000 1.410 478 H HN 0.082 nan 8.280 nan 0.000 0.597 479 Q N 4.605 123.980 119.800 -0.708 0.000 2.256 479 Q HA 0.204 4.436 4.340 -0.180 0.000 0.254 479 Q C -0.929 174.652 176.000 -0.698 0.000 0.916 479 Q CA -0.254 55.271 55.803 -0.463 0.000 0.932 479 Q CB 1.146 29.725 28.738 -0.265 0.000 1.207 479 Q HN 0.504 nan 8.270 nan 0.000 0.426 480 Y N 0.017 120.040 120.300 -0.461 0.000 2.602 480 Y HA 0.415 4.857 4.550 -0.181 0.000 0.342 480 Y C 0.379 175.706 175.900 -0.955 0.000 1.029 480 Y CA -0.938 56.745 58.100 -0.695 0.000 1.080 480 Y CB 1.934 39.829 38.460 -0.942 0.000 1.284 480 Y HN 0.521 nan 8.280 nan 0.000 0.485 481 E N 0.415 120.312 120.200 -0.505 0.000 2.408 481 E HA 0.494 4.736 4.350 -0.180 0.000 0.275 481 E C -2.241 174.418 176.600 0.097 0.000 0.935 481 E CA -1.115 55.138 56.400 -0.245 0.000 0.775 481 E CB 3.047 32.698 29.700 -0.081 0.000 1.277 481 E HN 0.577 nan 8.360 nan 0.000 0.455 482 Y N 1.601 122.041 120.300 0.234 0.000 2.421 482 Y HA 0.421 4.863 4.550 -0.180 0.000 0.339 482 Y C -2.827 173.188 175.900 0.191 0.000 0.996 482 Y CA -2.276 55.999 58.100 0.292 0.000 1.046 482 Y CB 2.216 40.936 38.460 0.434 0.000 1.226 482 Y HN 0.410 nan 8.280 nan 0.000 0.445 483 P HA 0.233 nan 4.420 nan 0.000 0.272 483 P C -0.799 176.486 177.300 -0.024 0.000 1.223 483 P CA -0.122 62.655 63.100 -0.537 0.000 0.784 483 P CB 1.127 32.550 31.700 -0.462 0.000 0.923 484 A N 3.909 126.825 122.820 0.159 0.000 2.407 484 A HA 0.370 4.582 4.320 -0.180 0.000 0.248 484 A C -2.069 175.656 177.584 0.236 0.000 1.082 484 A CA -1.410 50.768 52.037 0.235 0.000 0.785 484 A CB -1.472 17.718 19.000 0.317 0.000 1.020 484 A HN 0.404 nan 8.150 nan 0.000 0.489 485 P HA 0.133 nan 4.420 nan 0.000 0.258 485 P C 1.094 178.400 177.300 0.009 0.000 1.172 485 P CA 2.204 65.349 63.100 0.075 0.000 0.762 485 P CB 0.306 32.040 31.700 0.056 0.000 0.764 486 G N 1.549 110.317 108.800 -0.053 0.000 2.267 486 G HA2 -0.297 3.555 3.960 -0.180 0.000 0.257 486 G HA3 -0.297 3.555 3.960 -0.180 0.000 0.257 486 G C 0.022 174.778 174.900 -0.241 0.000 0.998 486 G CA -0.227 44.767 45.100 -0.176 0.000 0.620 486 G HN 0.458 nan 8.290 nan 0.000 0.529 487 Y N 0.839 121.162 120.300 0.038 0.000 2.392 487 Y HA 0.649 5.091 4.550 -0.180 0.000 0.323 487 Y C 1.060 176.984 175.900 0.041 0.000 1.291 487 Y CA 0.149 58.282 58.100 0.055 0.000 1.345 487 Y CB 1.387 39.892 38.460 0.075 0.000 1.320 487 Y HN 0.177 nan 8.280 nan 0.000 0.518 488 S N 0.557 116.419 115.700 0.271 0.000 2.617 488 S HA 0.377 4.739 4.470 -0.180 0.000 0.283 488 S C -0.581 174.085 174.600 0.110 0.000 1.189 488 S CA -0.920 57.381 58.200 0.167 0.000 1.036 488 S CB 0.478 63.814 63.200 0.226 0.000 1.014 488 S HN 0.538 nan 8.310 nan 0.000 0.522 489 K N 1.970 122.381 120.400 0.019 0.000 2.180 489 K HA 0.262 4.474 4.320 -0.180 0.000 0.251 489 K C -0.073 176.592 176.600 0.108 0.000 1.014 489 K CA -0.570 55.737 56.287 0.034 0.000 0.913 489 K CB 0.227 32.713 32.500 -0.024 0.000 1.008 489 K HN 0.497 nan 8.250 nan 0.000 0.490 490 I N 2.814 123.504 120.570 0.200 0.000 2.556 490 I HA -0.051 4.010 4.170 -0.180 0.000 0.284 490 I C 1.170 177.301 176.117 0.023 0.000 1.114 490 I CA 0.629 61.982 61.300 0.090 0.000 1.418 490 I CB 0.537 38.536 38.000 -0.002 0.000 1.394 490 I HN 0.585 nan 8.210 nan 0.000 0.552 491 K N 5.084 125.503 120.400 0.031 0.000 2.474 491 K HA 0.316 4.528 4.320 -0.180 0.000 0.202 491 K C 0.184 176.879 176.600 0.158 0.000 1.248 491 K CA 0.366 56.669 56.287 0.026 0.000 0.946 491 K CB 1.034 33.482 32.500 -0.086 0.000 1.102 491 K HN 0.618 nan 8.250 nan 0.000 0.541 492 M N -0.225 119.501 119.600 0.210 0.000 2.518 492 M HA 0.428 4.800 4.480 -0.180 0.000 0.300 492 M C -1.854 174.656 176.300 0.349 0.000 1.175 492 M CA -0.724 54.761 55.300 0.308 0.000 0.890 492 M CB 2.391 35.221 32.600 0.384 0.000 1.710 492 M HN -0.035 nan 8.290 nan 0.000 0.453 493 F N 4.861 124.890 119.950 0.132 0.000 2.496 493 F HA 0.410 4.828 4.527 -0.181 0.000 0.341 493 F C -1.785 174.119 175.800 0.172 0.000 1.134 493 F CA -0.680 57.408 58.000 0.148 0.000 0.968 493 F CB 1.164 40.214 39.000 0.083 0.000 1.205 493 F HN 0.707 nan 8.300 nan 0.000 0.436 494 W N 9.045 130.549 121.300 0.340 0.000 2.295 494 W HA 0.344 4.896 4.660 -0.180 0.000 0.333 494 W C -1.083 175.447 176.519 0.019 0.000 0.990 494 W CA -1.006 56.403 57.345 0.106 0.000 1.453 494 W CB 0.900 30.470 29.460 0.183 0.000 1.263 494 W HN 0.501 nan 8.180 nan 0.000 0.380 495 K N 4.187 124.641 120.400 0.089 0.000 2.174 495 K HA 0.117 4.328 4.320 -0.180 0.000 0.275 495 K C -1.327 175.412 176.600 0.233 0.000 1.015 495 K CA -0.671 55.585 56.287 -0.053 0.000 0.933 495 K CB 1.807 34.069 32.500 -0.395 0.000 1.025 495 K HN 0.306 nan 8.250 nan 0.000 0.463 496 Y N 1.650 121.972 120.300 0.036 0.000 2.464 496 Y HA 0.327 4.769 4.550 -0.180 0.000 0.326 496 Y C 0.171 176.020 175.900 -0.086 0.000 0.969 496 Y CA 0.439 58.554 58.100 0.025 0.000 1.270 496 Y CB 0.795 39.235 38.460 -0.033 0.000 1.103 496 Y HN 0.928 nan 8.280 nan 0.000 0.491 497 G N 2.775 111.496 108.800 -0.131 0.000 2.757 497 G HA2 0.212 4.064 3.960 -0.180 0.000 0.638 497 G HA3 0.212 4.064 3.960 -0.180 0.000 0.638 497 G C -0.123 174.666 174.900 -0.186 0.000 1.344 497 G CA -0.366 44.649 45.100 -0.142 0.000 0.855 497 G HN 1.477 nan 8.290 nan 0.000 0.537 498 G N -1.024 107.651 108.800 -0.210 0.000 4.485 498 G HA2 0.709 4.561 3.960 -0.180 0.000 0.238 498 G HA3 0.709 4.561 3.960 -0.180 0.000 0.238 498 G C -1.375 173.372 174.900 -0.255 0.000 1.216 498 G CA 0.662 45.603 45.100 -0.265 0.000 0.611 498 G HN 0.762 nan 8.290 nan 0.000 0.422 499 P HA 0.077 nan 4.420 nan 0.000 0.267 499 P C 0.790 177.973 177.300 -0.195 0.000 1.289 499 P CA 0.200 63.169 63.100 -0.217 0.000 0.866 499 P CB 0.253 31.856 31.700 -0.163 0.000 1.309 500 H N 0.171 119.063 119.070 -0.297 0.000 2.457 500 H HA -0.029 4.419 4.556 -0.180 0.000 0.297 500 H C 1.903 176.896 175.328 -0.558 0.000 1.092 500 H CA 0.553 56.298 56.048 -0.506 0.000 1.309 500 H CB -0.323 29.037 29.762 -0.671 0.000 1.382 500 H HN 0.093 nan 8.280 nan 0.000 0.535 501 L N -0.362 120.685 121.223 -0.292 0.000 2.201 501 L HA -0.084 4.148 4.340 -0.180 0.000 0.212 501 L C 2.530 179.236 176.870 -0.273 0.000 1.105 501 L CA 1.050 55.691 54.840 -0.331 0.000 0.775 501 L CB -0.038 41.756 42.059 -0.442 0.000 0.913 501 L HN 0.339 nan 8.230 nan 0.000 0.440 502 G N -1.771 106.885 108.800 -0.241 0.000 2.921 502 G HA2 -0.038 3.814 3.960 -0.180 0.000 0.213 502 G HA3 -0.038 3.814 3.960 -0.180 0.000 0.213 502 G C 1.369 176.141 174.900 -0.213 0.000 1.143 502 G CA 0.790 45.751 45.100 -0.232 0.000 0.764 502 G HN 0.384 nan 8.290 nan 0.000 0.542 503 T N -3.206 111.215 114.554 -0.223 0.000 2.975 503 T HA 0.384 4.626 4.350 -0.180 0.000 0.257 503 T C 1.386 175.936 174.700 -0.249 0.000 1.003 503 T CA -0.232 61.736 62.100 -0.220 0.000 0.932 503 T CB 0.300 69.034 68.868 -0.223 0.000 1.087 503 T HN -0.096 nan 8.240 nan 0.000 0.512 504 M N 2.860 122.259 119.600 -0.336 0.000 2.311 504 M HA 0.457 4.828 4.480 -0.180 0.000 0.214 504 M C 0.587 176.783 176.300 -0.173 0.000 0.868 504 M CA -0.097 55.005 55.300 -0.330 0.000 1.766 504 M CB -0.047 32.165 32.600 -0.646 0.000 1.121 504 M HN 0.320 nan 8.290 nan 0.000 0.870 505 T N -2.130 112.379 114.554 -0.075 0.000 2.885 505 T HA 0.699 4.941 4.350 -0.180 0.000 0.285 505 T C 0.118 174.820 174.700 0.003 0.000 1.019 505 T CA -0.351 61.733 62.100 -0.026 0.000 1.010 505 T CB 1.451 70.318 68.868 -0.002 0.000 1.022 505 T HN 0.871 nan 8.240 nan 0.000 0.466 506 A N 1.957 124.759 122.820 -0.031 0.000 2.409 506 A HA -0.183 4.029 4.320 -0.180 0.000 0.290 506 A C 1.586 179.161 177.584 -0.015 0.000 1.440 506 A CA 1.145 53.155 52.037 -0.044 0.000 0.775 506 A CB -2.513 16.458 19.000 -0.048 0.000 1.069 506 A HN 1.870 nan 8.150 nan 0.000 0.389 507 T N -1.788 112.755 114.554 -0.018 0.000 2.996 507 T HA -0.175 4.067 4.350 -0.180 0.000 0.271 507 T C 1.421 176.122 174.700 0.002 0.000 1.126 507 T CA 1.301 63.424 62.100 0.037 0.000 1.103 507 T CB -0.398 68.390 68.868 -0.133 0.000 0.870 507 T HN 0.604 nan 8.240 nan 0.000 0.528 508 N N 2.210 120.880 118.700 -0.049 0.000 2.272 508 N HA -0.112 4.520 4.740 -0.180 0.000 0.185 508 N C 2.107 177.594 175.510 -0.039 0.000 1.014 508 N CA 1.339 54.365 53.050 -0.040 0.000 0.870 508 N CB -0.337 38.140 38.487 -0.017 0.000 0.975 508 N HN 0.770 nan 8.380 nan 0.000 0.433 509 R N -0.580 119.882 120.500 -0.063 0.000 2.148 509 R HA -0.100 4.132 4.340 -0.180 0.000 0.227 509 R C 1.305 177.452 176.300 -0.254 0.000 1.103 509 R CA 1.029 57.031 56.100 -0.164 0.000 0.983 509 R CB -0.796 29.357 30.300 -0.245 0.000 0.874 509 R HN 0.245 nan 8.270 nan 0.000 0.451 510 Y N 1.371 121.541 120.300 -0.216 0.000 2.373 510 Y HA 0.037 4.479 4.550 -0.180 0.000 0.293 510 Y C 2.783 178.515 175.900 -0.280 0.000 1.129 510 Y CA 1.166 59.118 58.100 -0.248 0.000 1.226 510 Y CB -0.137 38.209 38.460 -0.190 0.000 1.000 510 Y HN 0.243 nan 8.280 nan 0.000 0.549 511 A N 0.170 122.906 122.820 -0.140 0.000 1.897 511 A HA -0.134 4.078 4.320 -0.180 0.000 0.215 511 A C 2.126 179.653 177.584 -0.094 0.000 1.181 511 A CA 1.307 53.186 52.037 -0.263 0.000 0.620 511 A CB -0.351 18.595 19.000 -0.090 0.000 0.821 511 A HN 0.340 nan 8.150 nan 0.000 0.443 512 K N -0.078 120.297 120.400 -0.041 0.000 2.097 512 K HA -0.160 4.052 4.320 -0.180 0.000 0.206 512 K C 2.130 178.716 176.600 -0.024 0.000 1.049 512 K CA 1.736 58.028 56.287 0.008 0.000 0.933 512 K CB -0.439 32.056 32.500 -0.007 0.000 0.717 512 K HN 0.805 nan 8.250 nan 0.000 0.442 513 M N -1.195 118.308 119.600 -0.162 0.000 2.279 513 M HA -0.140 4.232 4.480 -0.180 0.000 0.264 513 M C 1.322 177.533 176.300 -0.148 0.000 1.062 513 M CA 1.639 56.805 55.300 -0.224 0.000 1.099 513 M CB -0.666 31.677 32.600 -0.427 0.000 1.394 513 M HN -0.016 nan 8.290 nan 0.000 0.426 514 Y N 2.252 122.513 120.300 -0.064 0.000 2.333 514 Y HA -0.110 4.332 4.550 -0.181 0.000 0.290 514 Y C 2.629 178.599 175.900 0.116 0.000 1.144 514 Y CA 1.780 59.893 58.100 0.021 0.000 1.228 514 Y CB -0.459 37.972 38.460 -0.049 0.000 0.985 514 Y HN 0.521 nan 8.280 nan 0.000 0.542 515 T N -3.146 111.563 114.554 0.259 0.000 3.107 515 T HA -0.028 4.214 4.350 -0.180 0.000 0.249 515 T C 0.450 175.247 174.700 0.161 0.000 1.096 515 T CA -0.156 62.071 62.100 0.212 0.000 1.012 515 T CB -0.481 68.502 68.868 0.192 0.000 0.977 515 T HN 0.236 nan 8.240 nan 0.000 0.527 516 H N 3.045 122.155 119.070 0.066 0.000 2.848 516 H HA 0.054 4.502 4.556 -0.180 0.000 0.341 516 H C 0.606 175.972 175.328 0.062 0.000 1.060 516 H CA 0.477 56.548 56.048 0.039 0.000 1.444 516 H CB 1.092 30.848 29.762 -0.009 0.000 1.446 516 H HN 0.323 nan 8.280 nan 0.000 0.583 517 D N 2.097 122.316 120.400 -0.302 0.000 2.350 517 D HA -0.180 4.352 4.640 -0.180 0.000 0.216 517 D C 1.643 177.952 176.300 0.016 0.000 0.968 517 D CA 0.977 54.915 54.000 -0.104 0.000 0.894 517 D CB -0.226 40.496 40.800 -0.130 0.000 0.909 517 D HN 0.417 nan 8.370 nan 0.000 0.520 518 S N -0.281 115.504 115.700 0.141 0.000 2.453 518 S HA -0.032 4.330 4.470 -0.180 0.000 0.231 518 S C 1.120 175.822 174.600 0.169 0.000 1.005 518 S CA -0.273 58.056 58.200 0.215 0.000 0.949 518 S CB -0.564 62.847 63.200 0.352 0.000 0.774 518 S HN 0.262 nan 8.310 nan 0.000 0.510 519 L N 2.506 123.846 121.223 0.196 0.000 2.385 519 L HA 0.255 4.487 4.340 -0.180 0.000 0.285 519 L C 1.033 178.029 176.870 0.210 0.000 1.125 519 L CA -0.200 54.747 54.840 0.179 0.000 0.890 519 L CB 0.583 42.749 42.059 0.179 0.000 1.251 519 L HN 0.376 nan 8.230 nan 0.000 0.445 520 E N 3.119 123.455 120.200 0.226 0.000 2.216 520 E HA -0.042 4.200 4.350 -0.180 0.000 0.192 520 E C -0.362 176.499 176.600 0.434 0.000 0.988 520 E CA 0.713 57.287 56.400 0.289 0.000 0.834 520 E CB 0.408 30.260 29.700 0.252 0.000 0.772 520 E HN 0.307 nan 8.360 nan 0.000 0.479 521 F N 0.000 120.043 119.950 0.155 0.000 2.650 521 F HA 0.324 4.743 4.527 -0.180 0.000 0.310 521 F C -1.806 174.034 175.800 0.067 0.000 1.112 521 F CA -1.231 56.810 58.000 0.068 0.000 0.986 521 F CB 1.597 40.666 39.000 0.116 0.000 1.285 521 F HN -0.410 nan 8.300 nan 0.000 0.440 522 V N 5.738 125.268 119.914 -0.639 0.000 2.569 522 V HA 0.629 4.641 4.120 -0.180 0.000 0.301 522 V C -1.104 174.480 176.094 -0.850 0.000 1.044 522 V CA -0.809 61.199 62.300 -0.487 0.000 0.874 522 V CB 1.718 33.481 31.823 -0.101 0.000 1.002 522 V HN 0.634 nan 8.190 nan 0.000 0.424 523 V N 2.984 122.459 119.914 -0.732 0.000 2.628 523 V HA 0.686 4.698 4.120 -0.180 0.000 0.306 523 V C 0.034 175.900 176.094 -0.380 0.000 1.045 523 V CA -0.460 61.434 62.300 -0.676 0.000 0.905 523 V CB 2.056 33.326 31.823 -0.922 0.000 0.997 523 V HN 0.827 nan 8.190 nan 0.000 0.436 524 S N 3.213 118.745 115.700 -0.280 0.000 2.659 524 S HA 0.395 4.757 4.470 -0.180 0.000 0.312 524 S C -0.664 173.875 174.600 -0.101 0.000 1.114 524 S CA -0.556 57.542 58.200 -0.170 0.000 1.063 524 S CB 1.066 64.136 63.200 -0.217 0.000 0.996 524 S HN 0.833 nan 8.310 nan 0.000 0.478 525 Q N 3.894 123.708 119.800 0.023 0.000 2.465 525 Q HA 0.587 4.818 4.340 -0.180 0.000 0.237 525 Q C -0.983 174.891 176.000 -0.210 0.000 1.051 525 Q CA -0.186 55.625 55.803 0.014 0.000 0.874 525 Q CB 0.470 29.373 28.738 0.276 0.000 1.207 525 Q HN 0.674 nan 8.270 nan 0.000 0.508 526 S N 2.810 118.379 115.700 -0.219 0.000 2.720 526 S HA 0.501 4.863 4.470 -0.180 0.000 0.287 526 S C 0.517 174.933 174.600 -0.307 0.000 1.168 526 S CA -0.726 57.306 58.200 -0.280 0.000 0.832 526 S CB 1.031 64.106 63.200 -0.208 0.000 1.166 526 S HN 0.672 nan 8.310 nan 0.000 0.493 527 I N -0.604 119.725 120.570 -0.401 0.000 2.729 527 I HA 0.200 4.262 4.170 -0.180 0.000 0.256 527 I C -0.112 175.579 176.117 -0.711 0.000 1.115 527 I CA 0.563 61.439 61.300 -0.707 0.000 1.446 527 I CB 0.257 37.478 38.000 -1.299 0.000 1.176 527 I HN 0.321 nan 8.210 nan 0.000 0.446 528 W N 0.220 121.462 121.300 -0.097 0.000 2.627 528 W HA 0.292 4.844 4.660 -0.180 0.000 0.339 528 W C -0.781 175.691 176.519 -0.077 0.000 1.058 528 W CA -1.053 56.255 57.345 -0.062 0.000 1.223 528 W CB 1.230 30.646 29.460 -0.072 0.000 1.389 528 W HN -0.191 nan 8.180 nan 0.000 0.541 529 F N 4.237 124.177 119.950 -0.018 0.000 2.566 529 F HA 0.145 4.564 4.527 -0.180 0.000 0.349 529 F C 0.310 175.993 175.800 -0.194 0.000 1.245 529 F CA 0.179 58.012 58.000 -0.279 0.000 1.169 529 F CB -0.272 38.355 39.000 -0.622 0.000 1.470 529 F HN 0.340 nan 8.300 nan 0.000 0.634 530 E N 2.095 122.070 120.200 -0.375 0.000 2.449 530 E HA 0.639 4.881 4.350 -0.180 0.000 0.278 530 E C 0.508 176.944 176.600 -0.275 0.000 1.059 530 E CA -0.838 55.390 56.400 -0.288 0.000 0.854 530 E CB 0.406 30.042 29.700 -0.107 0.000 1.465 530 E HN 0.542 nan 8.360 nan 0.000 0.462 531 G N 1.226 109.931 108.800 -0.159 0.000 2.665 531 G HA2 -0.450 3.402 3.960 -0.180 0.000 0.326 531 G HA3 -0.450 3.402 3.960 -0.180 0.000 0.326 531 G C 0.682 175.542 174.900 -0.066 0.000 1.231 531 G CA 0.978 46.023 45.100 -0.093 0.000 0.992 531 G HN 0.704 nan 8.290 nan 0.000 0.549 532 E N 0.345 120.480 120.200 -0.108 0.000 2.435 532 E HA 0.192 4.434 4.350 -0.180 0.000 0.195 532 E C 2.657 179.164 176.600 -0.155 0.000 1.029 532 E CA 0.522 56.890 56.400 -0.054 0.000 0.865 532 E CB 0.067 29.697 29.700 -0.118 0.000 0.833 532 E HN 0.320 nan 8.360 nan 0.000 0.510 533 V N 1.642 121.372 119.914 -0.307 0.000 2.317 533 V HA -0.216 3.795 4.120 -0.180 0.000 0.251 533 V C -0.981 174.799 176.094 -0.522 0.000 1.065 533 V CA 1.798 63.841 62.300 -0.429 0.000 1.049 533 V CB -1.330 30.183 31.823 -0.517 0.000 0.651 533 V HN 0.209 nan 8.190 nan 0.000 0.450 534 P HA -0.016 nan 4.420 nan 0.000 0.251 534 P C 0.715 177.796 177.300 -0.365 0.000 1.251 534 P CA 1.023 63.784 63.100 -0.565 0.000 0.763 534 P CB -0.293 30.972 31.700 -0.726 0.000 1.067 535 F N -1.255 118.497 119.950 -0.330 0.000 2.704 535 F HA 0.322 4.741 4.527 -0.180 0.000 0.304 535 F C 1.513 177.144 175.800 -0.281 0.000 1.094 535 F CA -0.383 57.383 58.000 -0.389 0.000 1.275 535 F CB -0.163 38.232 39.000 -1.010 0.000 1.073 535 F HN -0.199 nan 8.300 nan 0.000 0.586 536 A N 0.202 122.985 122.820 -0.061 0.000 2.332 536 A HA 0.195 4.406 4.320 -0.180 0.000 0.258 536 A C 0.859 178.444 177.584 0.001 0.000 1.087 536 A CA -0.205 51.778 52.037 -0.090 0.000 0.802 536 A CB 0.243 19.133 19.000 -0.183 0.000 1.042 536 A HN 0.179 nan 8.150 nan 0.000 0.489 537 D N -0.501 119.766 120.400 -0.222 0.000 2.216 537 D HA 0.125 4.657 4.640 -0.180 0.000 0.208 537 D C 0.127 176.366 176.300 -0.100 0.000 0.960 537 D CA 1.142 54.946 54.000 -0.326 0.000 0.861 537 D CB 0.219 40.435 40.800 -0.974 0.000 0.985 537 D HN 0.299 nan 8.370 nan 0.000 0.493 538 I N 1.327 121.799 120.570 -0.163 0.000 2.533 538 I HA 0.343 4.404 4.170 -0.180 0.000 0.290 538 I C -0.510 175.525 176.117 -0.136 0.000 1.056 538 I CA -0.590 60.681 61.300 -0.050 0.000 1.057 538 I CB 2.339 40.355 38.000 0.026 0.000 1.240 538 I HN -0.236 nan 8.210 nan 0.000 0.423 539 I N 6.433 126.932 120.570 -0.118 0.000 2.406 539 I HA 0.423 4.485 4.170 -0.180 0.000 0.290 539 I C -0.649 175.348 176.117 -0.200 0.000 0.999 539 I CA -0.592 60.598 61.300 -0.183 0.000 1.124 539 I CB 1.998 39.851 38.000 -0.245 0.000 1.289 539 I HN 0.219 nan 8.210 nan 0.000 0.441 540 L N 7.872 128.997 121.223 -0.164 0.000 2.305 540 L HA 0.491 4.722 4.340 -0.180 0.000 0.284 540 L C -2.508 174.317 176.870 -0.075 0.000 1.013 540 L CA -1.930 52.811 54.840 -0.165 0.000 0.819 540 L CB 1.496 43.605 42.059 0.083 0.000 1.227 540 L HN 0.262 nan 8.230 nan 0.000 0.417 541 P HA 0.238 nan 4.420 nan 0.000 0.280 541 P C -0.686 176.677 177.300 0.104 0.000 1.300 541 P CA -0.122 62.975 63.100 -0.006 0.000 0.785 541 P CB 1.221 32.915 31.700 -0.010 0.000 0.874 542 A N 3.319 126.096 122.820 -0.072 0.000 2.269 542 A HA 0.673 4.885 4.320 -0.180 0.000 0.319 542 A C 0.422 177.902 177.584 -0.172 0.000 1.110 542 A CA -0.414 51.560 52.037 -0.105 0.000 0.847 542 A CB 0.447 19.316 19.000 -0.218 0.000 1.161 542 A HN 0.713 nan 8.150 nan 0.000 0.497 543 C N -0.311 118.916 119.300 -0.123 0.000 2.423 543 C HA 0.915 5.266 4.460 -0.180 0.000 0.378 543 C C 0.919 175.843 174.990 -0.109 0.000 1.244 543 C CA 0.065 59.008 59.018 -0.125 0.000 1.978 543 C CB 0.566 28.283 27.740 -0.037 0.000 2.252 543 C HN 1.165 nan 8.230 nan 0.000 0.526 544 T N -0.323 114.204 114.554 -0.044 0.000 2.788 544 T HA 0.224 4.466 4.350 -0.180 0.000 0.280 544 T C 1.108 175.921 174.700 0.187 0.000 0.984 544 T CA 0.109 62.285 62.100 0.127 0.000 0.972 544 T CB 0.390 69.461 68.868 0.337 0.000 1.039 544 T HN 0.906 nan 8.240 nan 0.000 0.530 545 N N -0.128 118.728 118.700 0.260 0.000 2.550 545 N HA -0.067 4.565 4.740 -0.180 0.000 0.186 545 N C 0.872 176.388 175.510 0.011 0.000 1.110 545 N CA 0.589 53.715 53.050 0.126 0.000 0.912 545 N CB -0.497 38.044 38.487 0.091 0.000 0.968 545 N HN 0.590 nan 8.380 nan 0.000 0.448 546 F N 0.934 120.918 119.950 0.057 0.000 2.789 546 F HA 0.197 4.615 4.527 -0.181 0.000 0.300 546 F C 1.180 176.943 175.800 -0.062 0.000 1.132 546 F CA 0.250 58.253 58.000 0.004 0.000 1.404 546 F CB 0.245 39.275 39.000 0.050 0.000 1.114 546 F HN 0.049 nan 8.300 nan 0.000 0.584 547 E N 0.199 120.453 120.200 0.089 0.000 2.558 547 E HA 0.175 4.417 4.350 -0.180 0.000 0.205 547 E C 0.143 176.712 176.600 -0.051 0.000 1.006 547 E CA -0.216 56.188 56.400 0.007 0.000 0.961 547 E CB 0.438 30.156 29.700 0.031 0.000 1.044 547 E HN 0.317 nan 8.360 nan 0.000 0.465 548 R N -1.004 119.440 120.500 -0.094 0.000 2.734 548 R HA 0.429 4.660 4.340 -0.180 0.000 0.271 548 R C -1.613 174.619 176.300 -0.113 0.000 1.021 548 R CA -1.025 55.035 56.100 -0.067 0.000 0.893 548 R CB 0.576 30.922 30.300 0.078 0.000 1.244 548 R HN -0.111 nan 8.270 nan 0.000 0.464 549 W N 0.947 122.317 121.300 0.117 0.000 2.315 549 W HA 0.486 5.037 4.660 -0.181 0.000 0.316 549 W C 0.121 176.715 176.519 0.125 0.000 1.211 549 W CA 0.544 57.973 57.345 0.141 0.000 1.201 549 W CB 1.076 30.654 29.460 0.197 0.000 1.184 549 W HN 0.489 nan 8.180 nan 0.000 0.544 550 D N 1.170 121.802 120.400 0.387 0.000 2.779 550 D HA 0.500 5.032 4.640 -0.180 0.000 0.331 550 D C -1.756 174.722 176.300 0.297 0.000 1.331 550 D CA -0.702 53.449 54.000 0.251 0.000 0.866 550 D CB 1.980 42.862 40.800 0.137 0.000 1.409 550 D HN 0.364 nan 8.370 nan 0.000 0.486 551 I N 0.371 121.064 120.570 0.205 0.000 2.827 551 I HA 0.591 4.653 4.170 -0.180 0.000 0.298 551 I C -1.451 174.797 176.117 0.220 0.000 1.235 551 I CA -0.060 61.438 61.300 0.330 0.000 1.021 551 I CB 1.671 39.975 38.000 0.506 0.000 1.259 551 I HN 0.588 nan 8.210 nan 0.000 0.427 552 S N 4.068 119.970 115.700 0.337 0.000 2.636 552 S HA 0.470 4.832 4.470 -0.180 0.000 0.266 552 S C -1.476 173.344 174.600 0.367 0.000 1.147 552 S CA -0.891 57.494 58.200 0.308 0.000 0.815 552 S CB 1.722 64.959 63.200 0.062 0.000 1.119 552 S HN 0.811 nan 8.310 nan 0.000 0.470 553 E N 0.295 120.758 120.200 0.439 0.000 2.238 553 E HA 0.495 4.737 4.350 -0.180 0.000 0.267 553 E C -1.230 175.756 176.600 0.643 0.000 0.887 553 E CA -0.945 55.682 56.400 0.378 0.000 0.769 553 E CB 0.994 30.862 29.700 0.280 0.000 1.187 553 E HN 0.534 nan 8.360 nan 0.000 0.416 554 F N 3.915 124.064 119.950 0.332 0.000 2.549 554 F HA 0.056 4.477 4.527 -0.177 0.000 0.400 554 F C 0.933 176.936 175.800 0.338 0.000 1.011 554 F CA 1.030 59.192 58.000 0.270 0.000 1.148 554 F CB -0.723 38.386 39.000 0.181 0.000 0.993 554 F HN 0.764 nan 8.300 nan 0.000 0.540 555 A N 3.859 127.056 122.820 0.628 0.000 2.829 555 A HA -0.330 3.882 4.320 -0.180 0.000 0.267 555 A C 0.734 178.680 177.584 0.603 0.000 1.370 555 A CA 1.092 53.415 52.037 0.477 0.000 0.900 555 A CB -2.575 16.506 19.000 0.135 0.000 1.044 555 A HN 0.782 nan 8.150 nan 0.000 0.691 556 N N -0.392 118.718 118.700 0.684 0.000 2.439 556 N HA 0.321 4.952 4.740 -0.180 0.000 0.243 556 N C 0.836 176.460 175.510 0.190 0.000 1.088 556 N CA 0.312 53.629 53.050 0.446 0.000 0.940 556 N CB 0.487 39.237 38.487 0.438 0.000 1.180 556 N HN 0.637 nan 8.380 nan 0.000 0.505 557 C N 2.658 121.974 119.300 0.028 0.000 2.543 557 C HA 0.297 4.649 4.460 -0.180 0.000 0.289 557 C C 1.381 176.008 174.990 -0.604 0.000 1.368 557 C CA 1.137 59.797 59.018 -0.596 0.000 1.778 557 C CB -0.906 26.789 27.740 -0.075 0.000 2.155 557 C HN 0.870 nan 8.230 nan 0.000 0.529 558 S N -1.147 114.352 115.700 -0.336 0.000 3.387 558 S HA 0.123 4.485 4.470 -0.180 0.000 0.633 558 S C 1.059 175.278 174.600 -0.635 0.000 2.641 558 S CA 2.113 60.069 58.200 -0.406 0.000 2.931 558 S CB -1.688 61.391 63.200 -0.203 0.000 0.327 558 S HN 2.648 nan 8.310 nan 0.000 1.716 559 G N 0.831 109.213 108.800 -0.697 0.000 2.620 559 G HA2 -0.372 3.480 3.960 -0.180 0.000 0.315 559 G HA3 -0.372 3.480 3.960 -0.180 0.000 0.315 559 G C 0.583 175.111 174.900 -0.620 0.000 1.179 559 G CA 1.451 46.180 45.100 -0.618 0.000 0.971 559 G HN 2.118 nan 8.290 nan 0.000 0.544 560 Y N 0.811 121.070 120.300 -0.070 0.000 2.632 560 Y HA 0.631 5.072 4.550 -0.182 0.000 0.301 560 Y C 1.447 177.292 175.900 -0.092 0.000 1.172 560 Y CA 0.270 58.328 58.100 -0.070 0.000 1.328 560 Y CB -0.258 38.166 38.460 -0.061 0.000 1.016 560 Y HN 0.369 nan 8.280 nan 0.000 0.529 561 I N 1.708 122.192 120.570 -0.143 0.000 2.917 561 I HA 0.301 4.363 4.170 -0.180 0.000 0.292 561 I C -2.868 172.995 176.117 -0.424 0.000 1.510 561 I CA -2.013 59.182 61.300 -0.175 0.000 0.858 561 I CB 1.079 39.070 38.000 -0.014 0.000 1.862 561 I HN -0.207 nan 8.210 nan 0.000 0.615 562 P HA -0.021 nan 4.420 nan 0.000 0.262 562 P C -0.117 176.874 177.300 -0.515 0.000 1.182 562 P CA 0.583 63.170 63.100 -0.856 0.000 0.761 562 P CB 0.267 31.282 31.700 -1.142 0.000 0.795 563 D N 1.424 121.615 120.400 -0.349 0.000 2.701 563 D HA -0.216 4.316 4.640 -0.180 0.000 0.235 563 D C 0.572 176.372 176.300 -0.834 0.000 1.155 563 D CA 1.099 54.775 54.000 -0.539 0.000 0.649 563 D CB -1.674 38.916 40.800 -0.351 0.000 1.050 563 D HN 0.666 nan 8.370 nan 0.000 0.425 564 N N -0.552 117.859 118.700 -0.483 0.000 2.571 564 N HA -0.162 4.470 4.740 -0.180 0.000 0.189 564 N C 1.737 177.102 175.510 -0.242 0.000 1.154 564 N CA 0.302 53.137 53.050 -0.359 0.000 0.907 564 N CB -0.434 37.937 38.487 -0.195 0.000 0.977 564 N HN 0.545 nan 8.380 nan 0.000 0.449 565 Y N 0.009 120.337 120.300 0.047 0.000 2.574 565 Y HA -0.079 4.364 4.550 -0.179 0.000 0.294 565 Y C 1.993 177.916 175.900 0.039 0.000 1.142 565 Y CA 0.261 58.406 58.100 0.076 0.000 1.314 565 Y CB -0.755 37.803 38.460 0.163 0.000 0.991 565 Y HN 0.320 nan 8.280 nan 0.000 0.555 566 Q N 0.914 120.581 119.800 -0.223 0.000 2.541 566 Q HA -0.024 4.207 4.340 -0.180 0.000 0.215 566 Q C 1.287 177.259 176.000 -0.047 0.000 0.977 566 Q CA 0.857 56.640 55.803 -0.033 0.000 0.934 566 Q CB -0.422 28.263 28.738 -0.088 0.000 0.988 566 Q HN 0.637 nan 8.270 nan 0.000 0.521 567 L N 0.189 121.358 121.223 -0.090 0.000 2.395 567 L HA 0.060 4.292 4.340 -0.180 0.000 0.218 567 L C 0.614 177.413 176.870 -0.119 0.000 1.130 567 L CA -0.178 54.596 54.840 -0.111 0.000 0.826 567 L CB 0.221 42.199 42.059 -0.135 0.000 0.941 567 L HN 0.344 nan 8.230 nan 0.000 0.451 568 C N -0.509 118.717 119.300 -0.123 0.000 2.358 568 C HA 0.218 4.570 4.460 -0.180 0.000 0.354 568 C C 1.711 176.768 174.990 0.111 0.000 1.183 568 C CA -0.980 57.952 59.018 -0.144 0.000 2.150 568 C CB 1.043 28.532 27.740 -0.419 0.000 2.361 568 C HN 0.328 nan 8.230 nan 0.000 0.535 569 N N 0.130 118.965 118.700 0.225 0.000 2.409 569 N HA -0.002 4.629 4.740 -0.180 0.000 0.179 569 N C -0.178 175.438 175.510 0.177 0.000 1.032 569 N CA 1.065 54.320 53.050 0.341 0.000 0.898 569 N CB -0.093 38.584 38.487 0.317 0.000 0.971 569 N HN 0.744 nan 8.380 nan 0.000 0.441 570 H N -1.334 117.971 119.070 0.392 0.000 3.012 570 H HA 0.382 4.831 4.556 -0.178 0.000 0.367 570 H C -0.479 175.007 175.328 0.263 0.000 1.211 570 H CA -0.696 55.559 56.048 0.346 0.000 1.139 570 H CB 1.385 31.371 29.762 0.374 0.000 1.838 570 H HN -0.208 nan 8.280 nan 0.000 0.550 571 R N 1.548 122.203 120.500 0.258 0.000 2.216 571 R HA 0.428 4.660 4.340 -0.180 0.000 0.332 571 R C -0.971 175.390 176.300 0.101 0.000 1.056 571 R CA -0.541 55.646 56.100 0.144 0.000 0.901 571 R CB 0.758 31.033 30.300 -0.042 0.000 1.039 571 R HN 0.211 nan 8.270 nan 0.000 0.456 572 V N 6.185 126.236 119.914 0.229 0.000 2.378 572 V HA 0.369 4.381 4.120 -0.180 0.000 0.288 572 V C 0.133 176.329 176.094 0.171 0.000 1.016 572 V CA -0.642 61.768 62.300 0.185 0.000 0.840 572 V CB 1.635 33.623 31.823 0.275 0.000 0.994 572 V HN 0.645 nan 8.190 nan 0.000 0.431 573 I N 4.938 125.578 120.570 0.116 0.000 2.321 573 I HA 0.548 4.610 4.170 -0.180 0.000 0.291 573 I C 0.281 176.628 176.117 0.384 0.000 0.998 573 I CA 0.128 61.465 61.300 0.060 0.000 1.227 573 I CB 1.732 39.588 38.000 -0.239 0.000 1.368 573 I HN 0.743 nan 8.210 nan 0.000 0.466 574 S N 6.370 122.307 115.700 0.394 0.000 2.570 574 S HA 0.648 5.010 4.470 -0.180 0.000 0.286 574 S C -0.847 174.017 174.600 0.441 0.000 1.099 574 S CA -0.923 57.531 58.200 0.424 0.000 0.913 574 S CB 2.234 65.557 63.200 0.205 0.000 1.085 574 S HN 0.457 nan 8.310 nan 0.000 0.480 575 L N 1.750 123.093 121.223 0.199 0.000 2.290 575 L HA 0.401 4.633 4.340 -0.180 0.000 0.284 575 L C -0.236 176.706 176.870 0.120 0.000 1.078 575 L CA 0.168 55.113 54.840 0.174 0.000 0.815 575 L CB 0.719 42.655 42.059 -0.204 0.000 1.162 575 L HN 0.771 nan 8.230 nan 0.000 0.435 576 Q N 5.278 125.188 119.800 0.183 0.000 2.456 576 Q HA 0.497 4.728 4.340 -0.180 0.000 0.234 576 Q C -0.245 175.783 176.000 0.046 0.000 1.061 576 Q CA -0.504 55.324 55.803 0.041 0.000 0.896 576 Q CB 1.044 29.802 28.738 0.032 0.000 1.233 576 Q HN 0.853 nan 8.270 nan 0.000 0.506 577 A N 2.929 125.702 122.820 -0.077 0.000 2.388 577 A HA 0.127 4.339 4.320 -0.180 0.000 0.257 577 A C 0.084 177.303 177.584 -0.609 0.000 1.095 577 A CA -0.366 51.506 52.037 -0.275 0.000 0.791 577 A CB 0.365 19.252 19.000 -0.189 0.000 1.029 577 A HN 0.667 nan 8.150 nan 0.000 0.489 578 K N 2.611 122.190 120.400 -1.368 0.000 2.237 578 K HA 0.156 4.368 4.320 -0.180 0.000 0.283 578 K C 0.420 176.705 176.600 -0.525 0.000 1.080 578 K CA -0.358 55.353 56.287 -0.959 0.000 0.965 578 K CB -0.485 31.196 32.500 -1.364 0.000 1.098 578 K HN 0.722 nan 8.250 nan 0.000 0.434 579 C N 4.454 123.608 119.300 -0.244 0.000 2.440 579 C HA 0.020 4.372 4.460 -0.180 0.000 0.278 579 C C 1.298 176.282 174.990 -0.011 0.000 1.295 579 C CA -0.037 58.939 59.018 -0.070 0.000 1.738 579 C CB -1.030 26.763 27.740 0.087 0.000 1.987 579 C HN 0.846 nan 8.230 nan 0.000 0.492 580 I N -3.126 117.444 120.570 0.001 0.000 3.191 580 I HA 0.575 4.636 4.170 -0.180 0.000 0.313 580 I C -1.021 175.111 176.117 0.024 0.000 1.193 580 I CA -0.742 60.585 61.300 0.045 0.000 0.968 580 I CB 1.077 39.143 38.000 0.110 0.000 1.262 580 I HN -0.221 nan 8.210 nan 0.000 0.456 581 E N 2.032 122.264 120.200 0.054 0.000 2.373 581 E HA 0.362 4.604 4.350 -0.180 0.000 0.263 581 E C -2.389 174.246 176.600 0.058 0.000 1.073 581 E CA -1.601 54.830 56.400 0.052 0.000 0.894 581 E CB 0.301 30.040 29.700 0.065 0.000 1.008 581 E HN 0.408 nan 8.360 nan 0.000 0.420 582 P HA -0.075 nan 4.420 nan 0.000 0.263 582 P C -0.457 176.880 177.300 0.061 0.000 1.175 582 P CA 0.201 63.327 63.100 0.044 0.000 0.761 582 P CB 0.386 32.110 31.700 0.040 0.000 0.794 583 V N 3.972 123.916 119.914 0.050 0.000 2.637 583 V HA 0.331 4.343 4.120 -0.180 0.000 0.296 583 V C 1.430 177.559 176.094 0.059 0.000 1.046 583 V CA 1.278 63.621 62.300 0.072 0.000 1.066 583 V CB -0.172 31.688 31.823 0.062 0.000 0.968 583 V HN 1.065 nan 8.190 nan 0.000 0.483 584 G N 4.982 113.826 108.800 0.073 0.000 2.574 584 G HA2 -0.288 3.564 3.960 -0.180 0.000 0.286 584 G HA3 -0.288 3.564 3.960 -0.180 0.000 0.286 584 G C 0.356 175.332 174.900 0.126 0.000 1.212 584 G CA 0.582 45.730 45.100 0.081 0.000 0.979 584 G HN 0.734 nan 8.290 nan 0.000 0.557 585 E N 1.035 121.340 120.200 0.175 0.000 2.423 585 E HA 0.362 4.604 4.350 -0.180 0.000 0.198 585 E C 1.093 177.935 176.600 0.403 0.000 1.038 585 E CA 0.410 56.987 56.400 0.296 0.000 1.011 585 E CB 0.192 30.108 29.700 0.359 0.000 1.118 585 E HN 0.657 nan 8.360 nan 0.000 0.451 586 S N 0.845 116.681 115.700 0.226 0.000 2.614 586 S HA 0.518 4.880 4.470 -0.180 0.000 0.265 586 S C 0.141 174.822 174.600 0.135 0.000 1.303 586 S CA -0.618 57.711 58.200 0.216 0.000 1.000 586 S CB 0.850 64.079 63.200 0.047 0.000 0.935 586 S HN 0.215 nan 8.310 nan 0.000 0.551 587 M N -0.008 119.634 119.600 0.069 0.000 2.578 587 M HA 0.484 4.856 4.480 -0.180 0.000 0.276 587 M C -0.482 175.794 176.300 -0.041 0.000 1.245 587 M CA -0.953 54.311 55.300 -0.059 0.000 0.871 587 M CB 1.731 34.164 32.600 -0.277 0.000 1.722 587 M HN 0.726 nan 8.290 nan 0.000 0.473 588 S N -0.338 115.360 115.700 -0.002 0.000 2.568 588 S HA 0.059 4.420 4.470 -0.180 0.000 0.282 588 S C 0.318 174.930 174.600 0.019 0.000 1.338 588 S CA 0.051 58.283 58.200 0.054 0.000 1.045 588 S CB 0.435 63.725 63.200 0.151 0.000 0.873 588 S HN 0.766 nan 8.310 nan 0.000 0.516 589 D N 0.838 121.261 120.400 0.038 0.000 2.149 589 D HA -0.168 4.364 4.640 -0.180 0.000 0.198 589 D C 1.385 177.638 176.300 -0.079 0.000 0.990 589 D CA 1.672 55.620 54.000 -0.086 0.000 0.839 589 D CB -0.244 40.639 40.800 0.139 0.000 0.948 589 D HN 0.840 nan 8.370 nan 0.000 0.460 590 Y N 1.845 122.216 120.300 0.118 0.000 2.181 590 Y HA -0.181 4.261 4.550 -0.180 0.000 0.288 590 Y C 2.206 178.248 175.900 0.236 0.000 1.146 590 Y CA 1.381 59.654 58.100 0.288 0.000 1.164 590 Y CB 0.205 38.834 38.460 0.283 0.000 0.982 590 Y HN -0.196 nan 8.280 nan 0.000 0.515 591 E N 0.289 120.572 120.200 0.138 0.000 2.208 591 E HA -0.129 4.113 4.350 -0.180 0.000 0.193 591 E C 2.265 178.759 176.600 -0.175 0.000 0.988 591 E CA 1.053 57.454 56.400 0.001 0.000 0.828 591 E CB -0.185 29.523 29.700 0.013 0.000 0.763 591 E HN 0.620 nan 8.360 nan 0.000 0.478 592 I N -0.098 120.326 120.570 -0.243 0.000 2.202 592 I HA -0.276 3.786 4.170 -0.180 0.000 0.242 592 I C 2.098 178.120 176.117 -0.158 0.000 1.091 592 I CA 1.136 62.267 61.300 -0.281 0.000 1.368 592 I CB -0.318 37.545 38.000 -0.229 0.000 1.058 592 I HN 0.117 nan 8.210 nan 0.000 0.410 593 Y N 0.164 120.330 120.300 -0.223 0.000 2.293 593 Y HA -0.200 4.242 4.550 -0.181 0.000 0.291 593 Y C 2.794 178.386 175.900 -0.514 0.000 1.137 593 Y CA 0.568 58.267 58.100 -0.668 0.000 1.202 593 Y CB -0.184 37.731 38.460 -0.907 0.000 0.990 593 Y HN 0.059 nan 8.280 nan 0.000 0.537 594 R N 0.328 120.755 120.500 -0.122 0.000 2.115 594 R HA -0.169 4.063 4.340 -0.180 0.000 0.230 594 R C 2.121 178.442 176.300 0.035 0.000 1.111 594 R CA 1.007 57.133 56.100 0.044 0.000 0.976 594 R CB -0.299 30.034 30.300 0.055 0.000 0.870 594 R HN 0.309 nan 8.270 nan 0.000 0.445 595 L N 0.040 121.227 121.223 -0.060 0.000 2.027 595 L HA -0.044 4.187 4.340 -0.180 0.000 0.206 595 L C 1.640 178.479 176.870 -0.052 0.000 1.074 595 L CA 1.709 56.485 54.840 -0.106 0.000 0.745 595 L CB -0.626 41.272 42.059 -0.268 0.000 0.898 595 L HN 0.100 nan 8.230 nan 0.000 0.433 596 F N -0.052 119.914 119.950 0.028 0.000 2.134 596 F HA -0.183 4.236 4.527 -0.180 0.000 0.299 596 F C 2.524 178.447 175.800 0.205 0.000 1.097 596 F CA 1.338 59.425 58.000 0.145 0.000 1.264 596 F CB -0.708 38.398 39.000 0.176 0.000 1.001 596 F HN 0.214 nan 8.300 nan 0.000 0.479 597 A N -0.123 122.915 122.820 0.364 0.000 1.940 597 A HA -0.280 3.932 4.320 -0.180 0.000 0.219 597 A C 2.177 179.892 177.584 0.217 0.000 1.176 597 A CA 2.052 54.261 52.037 0.287 0.000 0.631 597 A CB -0.758 18.367 19.000 0.208 0.000 0.814 597 A HN 0.393 nan 8.150 nan 0.000 0.446 598 K N -0.099 120.406 120.400 0.175 0.000 2.025 598 K HA -0.119 4.093 4.320 -0.180 0.000 0.207 598 K C 1.800 178.476 176.600 0.126 0.000 1.049 598 K CA 1.598 57.964 56.287 0.132 0.000 0.933 598 K CB -0.171 32.384 32.500 0.092 0.000 0.714 598 K HN 0.422 nan 8.250 nan 0.000 0.438 599 K N 0.299 120.782 120.400 0.139 0.000 2.365 599 K HA -0.008 4.204 4.320 -0.180 0.000 0.199 599 K C 1.474 178.172 176.600 0.164 0.000 1.045 599 K CA 0.557 56.927 56.287 0.139 0.000 0.962 599 K CB 0.183 32.765 32.500 0.137 0.000 0.759 599 K HN 0.219 nan 8.250 nan 0.000 0.469 600 L N 0.363 121.703 121.223 0.195 0.000 2.640 600 L HA 0.102 4.334 4.340 -0.180 0.000 0.230 600 L C 0.112 177.050 176.870 0.113 0.000 1.123 600 L CA -0.255 54.683 54.840 0.163 0.000 0.900 600 L CB -0.206 41.970 42.059 0.195 0.000 1.146 600 L HN 0.212 nan 8.230 nan 0.000 0.484 601 N N 1.247 120.016 118.700 0.115 0.000 2.747 601 N HA -0.228 4.404 4.740 -0.180 0.000 0.249 601 N C 0.282 175.848 175.510 0.094 0.000 1.107 601 N CA 1.054 54.161 53.050 0.094 0.000 0.707 601 N CB -1.037 37.494 38.487 0.073 0.000 1.054 601 N HN 0.611 nan 8.380 nan 0.000 0.555 602 I N -3.833 116.809 120.570 0.119 0.000 3.813 602 I HA 0.283 4.345 4.170 -0.180 0.000 0.323 602 I C 1.294 177.531 176.117 0.199 0.000 1.536 602 I CA -0.555 60.821 61.300 0.126 0.000 1.083 602 I CB 0.339 38.391 38.000 0.087 0.000 1.265 602 I HN 0.093 nan 8.210 nan 0.000 0.507 603 E N 2.336 122.657 120.200 0.201 0.000 2.058 603 E HA -0.318 3.924 4.350 -0.180 0.000 0.194 603 E C 1.935 178.692 176.600 0.261 0.000 0.997 603 E CA 2.243 58.797 56.400 0.258 0.000 0.801 603 E CB 0.160 29.977 29.700 0.196 0.000 0.746 603 E HN 0.602 nan 8.360 nan 0.000 0.450 604 E N 0.386 120.694 120.200 0.182 0.000 2.070 604 E HA -0.237 4.005 4.350 -0.180 0.000 0.197 604 E C 1.875 178.580 176.600 0.176 0.000 1.004 604 E CA 2.137 58.629 56.400 0.152 0.000 0.805 604 E CB -0.224 29.538 29.700 0.103 0.000 0.744 604 E HN 0.315 nan 8.360 nan 0.000 0.451 605 M N -0.630 119.076 119.600 0.176 0.000 2.175 605 M HA 0.061 4.433 4.480 -0.180 0.000 0.264 605 M C 1.961 178.419 176.300 0.264 0.000 1.063 605 M CA 1.279 56.684 55.300 0.175 0.000 1.119 605 M CB -0.672 31.999 32.600 0.120 0.000 1.377 605 M HN 0.223 nan 8.290 nan 0.000 0.415 606 F N 0.602 120.660 119.950 0.180 0.000 2.098 606 F HA -0.131 4.288 4.527 -0.180 0.000 0.294 606 F C 2.586 178.622 175.800 0.393 0.000 1.107 606 F CA 1.739 59.879 58.000 0.234 0.000 1.234 606 F CB -0.622 38.504 39.000 0.210 0.000 1.002 606 F HN 0.239 nan 8.300 nan 0.000 0.472 607 S N -0.687 115.153 115.700 0.233 0.000 2.478 607 S HA -0.013 4.348 4.470 -0.180 0.000 0.222 607 S C 0.873 175.641 174.600 0.280 0.000 1.008 607 S CA 0.614 58.993 58.200 0.298 0.000 0.928 607 S CB -0.569 62.854 63.200 0.371 0.000 0.781 607 S HN 0.562 nan 8.310 nan 0.000 0.518 608 E N 0.457 120.780 120.200 0.204 0.000 2.660 608 E HA -0.213 4.029 4.350 -0.180 0.000 0.260 608 E C 0.749 177.340 176.600 -0.014 0.000 1.122 608 E CA 0.301 56.754 56.400 0.088 0.000 0.755 608 E CB -2.189 27.535 29.700 0.040 0.000 1.345 608 E HN 1.034 nan 8.360 nan 0.000 0.421 609 G N 0.196 109.026 108.800 0.051 0.000 2.153 609 G HA2 -0.370 3.482 3.960 -0.180 0.000 0.252 609 G HA3 -0.370 3.482 3.960 -0.180 0.000 0.252 609 G C 0.052 174.929 174.900 -0.037 0.000 0.994 609 G CA 1.085 46.199 45.100 0.022 0.000 0.698 609 G HN 0.288 nan 8.290 nan 0.000 0.521 610 K N 0.686 121.040 120.400 -0.077 0.000 2.156 610 K HA 0.565 4.777 4.320 -0.180 0.000 0.254 610 K C -0.192 176.454 176.600 0.077 0.000 0.950 610 K CA -0.532 55.632 56.287 -0.206 0.000 0.849 610 K CB 1.378 33.380 32.500 -0.829 0.000 1.100 610 K HN 0.312 nan 8.250 nan 0.000 0.434 611 D N 0.099 120.525 120.400 0.045 0.000 2.478 611 D HA 0.071 4.603 4.640 -0.180 0.000 0.263 611 D C 0.450 176.784 176.300 0.056 0.000 1.153 611 D CA -0.579 53.529 54.000 0.180 0.000 1.038 611 D CB 0.565 41.449 40.800 0.139 0.000 1.120 611 D HN 0.492 nan 8.370 nan 0.000 0.564 612 E N -1.171 119.033 120.200 0.007 0.000 2.118 612 E HA -0.153 4.088 4.350 -0.180 0.000 0.195 612 E C 1.708 178.352 176.600 0.074 0.000 0.992 612 E CA 0.650 57.024 56.400 -0.044 0.000 0.804 612 E CB -0.112 29.628 29.700 0.065 0.000 0.741 612 E HN 0.292 nan 8.360 nan 0.000 0.458 613 L N 0.477 121.724 121.223 0.040 0.000 2.093 613 L HA -0.062 4.170 4.340 -0.180 0.000 0.208 613 L C 2.117 178.903 176.870 -0.140 0.000 1.085 613 L CA 1.690 56.496 54.840 -0.056 0.000 0.755 613 L CB -0.584 41.301 42.059 -0.291 0.000 0.904 613 L HN 0.044 nan 8.230 nan 0.000 0.435 614 A N -1.543 121.178 122.820 -0.166 0.000 1.898 614 A HA -0.232 3.980 4.320 -0.180 0.000 0.216 614 A C 2.117 179.536 177.584 -0.275 0.000 1.181 614 A CA 1.633 53.504 52.037 -0.276 0.000 0.620 614 A CB -1.220 17.595 19.000 -0.309 0.000 0.819 614 A HN 0.611 nan 8.150 nan 0.000 0.442 615 W N -0.663 120.524 121.300 -0.190 0.000 2.388 615 W HA -0.173 4.379 4.660 -0.180 0.000 0.294 615 W C 2.576 179.022 176.519 -0.123 0.000 1.212 615 W CA 0.912 58.166 57.345 -0.151 0.000 1.271 615 W CB -0.520 28.835 29.460 -0.176 0.000 1.126 615 W HN 0.352 nan 8.180 nan 0.000 0.535 616 C N -0.693 118.652 119.300 0.074 0.000 2.425 616 C HA -0.199 4.153 4.460 -0.180 0.000 0.277 616 C C 2.505 177.316 174.990 -0.299 0.000 1.280 616 C CA 1.421 60.448 59.018 0.015 0.000 1.744 616 C CB -1.208 26.618 27.740 0.145 0.000 1.989 616 C HN 0.412 nan 8.230 nan 0.000 0.491 617 E N 0.356 120.086 120.200 -0.784 0.000 2.072 617 E HA -0.262 3.980 4.350 -0.180 0.000 0.191 617 E C 2.272 178.627 176.600 -0.409 0.000 0.985 617 E CA 1.075 56.731 56.400 -1.239 0.000 0.801 617 E CB -0.262 28.627 29.700 -1.353 0.000 0.750 617 E HN 0.690 nan 8.360 nan 0.000 0.452 618 Q N -0.548 119.111 119.800 -0.235 0.000 2.084 618 Q HA -0.241 3.991 4.340 -0.180 0.000 0.202 618 Q C 1.978 177.997 176.000 0.030 0.000 0.978 618 Q CA 1.654 57.392 55.803 -0.108 0.000 0.844 618 Q CB -0.263 28.407 28.738 -0.114 0.000 0.898 618 Q HN 0.431 nan 8.270 nan 0.000 0.426 619 Y N 0.062 120.378 120.300 0.027 0.000 2.097 619 Y HA -0.301 4.141 4.550 -0.181 0.000 0.282 619 Y C 1.941 177.927 175.900 0.142 0.000 1.152 619 Y CA 2.058 60.246 58.100 0.147 0.000 1.136 619 Y CB -0.505 38.055 38.460 0.168 0.000 0.975 619 Y HN 0.281 nan 8.280 nan 0.000 0.498 620 F N 1.414 121.499 119.950 0.225 0.000 2.091 620 F HA -0.332 4.087 4.527 -0.180 0.000 0.299 620 F C 1.982 177.837 175.800 0.092 0.000 1.103 620 F CA 2.230 60.365 58.000 0.225 0.000 1.228 620 F CB -0.593 38.587 39.000 0.300 0.000 0.984 620 F HN 0.077 nan 8.300 nan 0.000 0.477 621 N N 0.450 119.265 118.700 0.192 0.000 2.520 621 N HA -0.054 4.578 4.740 -0.180 0.000 0.185 621 N C 1.541 176.999 175.510 -0.087 0.000 1.068 621 N CA 1.002 54.081 53.050 0.048 0.000 0.911 621 N CB -0.419 38.101 38.487 0.054 0.000 0.961 621 N HN 0.432 nan 8.380 nan 0.000 0.446 622 A N 0.098 122.842 122.820 -0.126 0.000 2.275 622 A HA 0.071 4.283 4.320 -0.180 0.000 0.212 622 A C 1.326 178.858 177.584 -0.086 0.000 1.201 622 A CA 0.300 52.232 52.037 -0.175 0.000 0.843 622 A CB -0.182 18.598 19.000 -0.366 0.000 0.873 622 A HN 0.349 nan 8.150 nan 0.000 0.492 623 T N -3.962 110.491 114.554 -0.168 0.000 2.892 623 T HA 0.384 4.625 4.350 -0.180 0.000 0.280 623 T C 0.132 174.716 174.700 -0.192 0.000 1.004 623 T CA -0.040 61.927 62.100 -0.222 0.000 0.950 623 T CB 0.751 69.380 68.868 -0.398 0.000 1.309 623 T HN -0.050 nan 8.240 nan 0.000 0.592 624 D N -0.285 119.953 120.400 -0.270 0.000 2.340 624 D HA 0.138 4.670 4.640 -0.180 0.000 0.220 624 D C 1.862 178.124 176.300 -0.063 0.000 1.039 624 D CA 0.115 53.956 54.000 -0.265 0.000 0.866 624 D CB -0.120 40.310 40.800 -0.617 0.000 0.913 624 D HN 0.287 nan 8.370 nan 0.000 0.523 625 M N 0.423 119.958 119.600 -0.107 0.000 2.108 625 M HA -0.127 4.244 4.480 -0.180 0.000 0.257 625 M C -0.821 175.406 176.300 -0.122 0.000 1.071 625 M CA 1.486 56.703 55.300 -0.137 0.000 1.093 625 M CB -2.042 30.045 32.600 -0.856 0.000 1.345 625 M HN -0.032 nan 8.290 nan 0.000 0.403 626 P HA -0.166 nan 4.420 nan 0.000 0.222 626 P C 1.045 178.356 177.300 0.019 0.000 1.142 626 P CA 1.231 64.349 63.100 0.029 0.000 0.788 626 P CB -0.215 31.496 31.700 0.019 0.000 0.767 627 K N -2.311 118.075 120.400 -0.022 0.000 2.288 627 K HA -0.079 4.133 4.320 -0.180 0.000 0.201 627 K C 1.291 177.724 176.600 -0.278 0.000 1.048 627 K CA 1.175 57.374 56.287 -0.147 0.000 0.956 627 K CB -0.176 32.206 32.500 -0.196 0.000 0.746 627 K HN 0.322 nan 8.250 nan 0.000 0.461 628 Y N -0.314 119.988 120.300 0.004 0.000 2.581 628 Y HA 0.234 4.676 4.550 -0.181 0.000 0.271 628 Y C 0.887 176.734 175.900 -0.087 0.000 1.100 628 Y CA -0.449 57.609 58.100 -0.070 0.000 1.281 628 Y CB 0.724 39.027 38.460 -0.261 0.000 1.237 628 Y HN -0.066 nan 8.280 nan 0.000 0.514 629 M N -1.001 118.661 119.600 0.103 0.000 2.562 629 M HA 0.438 4.809 4.480 -0.180 0.000 0.281 629 M C -0.771 175.706 176.300 0.296 0.000 1.195 629 M CA -0.919 54.467 55.300 0.143 0.000 0.888 629 M CB 1.771 34.419 32.600 0.081 0.000 1.731 629 M HN -0.041 nan 8.290 nan 0.000 0.493 630 T N -1.760 112.928 114.554 0.224 0.000 2.788 630 T HA 0.140 4.382 4.350 -0.180 0.000 0.287 630 T C 0.760 175.556 174.700 0.160 0.000 1.007 630 T CA -0.417 61.838 62.100 0.258 0.000 1.005 630 T CB 1.181 70.137 68.868 0.147 0.000 1.012 630 T HN 0.945 nan 8.240 nan 0.000 0.530 631 W N 1.221 122.431 121.300 -0.150 0.000 2.358 631 W HA -0.173 4.378 4.660 -0.181 0.000 0.303 631 W C 0.965 177.368 176.519 -0.192 0.000 1.208 631 W CA 1.746 58.762 57.345 -0.548 0.000 1.274 631 W CB -0.425 28.808 29.460 -0.379 0.000 1.138 631 W HN 0.708 nan 8.180 nan 0.000 0.515 632 D N 0.491 120.769 120.400 -0.203 0.000 2.117 632 D HA -0.206 4.326 4.640 -0.180 0.000 0.197 632 D C 1.966 178.160 176.300 -0.177 0.000 0.987 632 D CA 2.007 55.860 54.000 -0.244 0.000 0.829 632 D CB -0.599 40.155 40.800 -0.076 0.000 0.961 632 D HN 0.413 nan 8.370 nan 0.000 0.460 633 E N -0.396 119.753 120.200 -0.085 0.000 2.072 633 E HA -0.151 4.091 4.350 -0.180 0.000 0.191 633 E C 1.926 178.487 176.600 -0.066 0.000 0.985 633 E CA 0.440 56.814 56.400 -0.044 0.000 0.801 633 E CB -0.208 29.504 29.700 0.020 0.000 0.750 633 E HN 0.230 nan 8.360 nan 0.000 0.452 634 F N 1.046 120.852 119.950 -0.240 0.000 2.102 634 F HA -0.187 4.231 4.527 -0.180 0.000 0.298 634 F C 2.011 177.615 175.800 -0.327 0.000 1.105 634 F CA 1.120 58.976 58.000 -0.240 0.000 1.239 634 F CB -0.412 38.436 39.000 -0.252 0.000 0.991 634 F HN -0.050 nan 8.300 nan 0.000 0.474 635 F N 1.458 120.915 119.950 -0.822 0.000 2.091 635 F HA -0.233 4.186 4.527 -0.180 0.000 0.299 635 F C 2.573 178.064 175.800 -0.517 0.000 1.103 635 F CA 2.449 59.923 58.000 -0.877 0.000 1.228 635 F CB -0.634 37.736 39.000 -1.049 0.000 0.984 635 F HN -0.002 nan 8.300 nan 0.000 0.477 636 K N 0.338 120.576 120.400 -0.272 0.000 2.057 636 K HA -0.228 3.984 4.320 -0.180 0.000 0.206 636 K C 2.339 178.784 176.600 -0.258 0.000 1.050 636 K CA 1.562 57.723 56.287 -0.211 0.000 0.935 636 K CB -0.237 32.209 32.500 -0.090 0.000 0.715 636 K HN 0.258 nan 8.250 nan 0.000 0.439 637 K N -1.117 119.116 120.400 -0.279 0.000 2.103 637 K HA -0.092 4.119 4.320 -0.180 0.000 0.204 637 K C 1.189 177.623 176.600 -0.277 0.000 1.052 637 K CA 1.478 57.614 56.287 -0.252 0.000 0.945 637 K CB 0.059 32.421 32.500 -0.230 0.000 0.722 637 K HN 0.435 nan 8.250 nan 0.000 0.443 638 G N -0.412 108.092 108.800 -0.493 0.000 2.336 638 G HA2 -0.303 3.549 3.960 -0.180 0.000 0.233 638 G HA3 -0.303 3.549 3.960 -0.180 0.000 0.233 638 G C -0.012 174.746 174.900 -0.237 0.000 1.053 638 G CA 0.674 45.541 45.100 -0.389 0.000 0.625 638 G HN 0.519 nan 8.290 nan 0.000 0.511 639 Y N -2.188 117.984 120.300 -0.213 0.000 2.624 639 Y HA 0.774 5.215 4.550 -0.181 0.000 0.334 639 Y C -1.481 174.593 175.900 0.291 0.000 1.155 639 Y CA -2.260 55.881 58.100 0.069 0.000 1.046 639 Y CB 1.004 39.480 38.460 0.026 0.000 1.316 639 Y HN 0.704 nan 8.280 nan 0.000 0.457 640 F N 2.135 122.194 119.950 0.181 0.000 2.574 640 F HA 0.711 5.130 4.527 -0.180 0.000 0.313 640 F C -1.898 173.855 175.800 -0.078 0.000 1.130 640 F CA -1.281 56.702 58.000 -0.029 0.000 0.936 640 F CB 2.004 41.057 39.000 0.087 0.000 1.219 640 F HN 0.508 nan 8.300 nan 0.000 0.445 641 V N 6.625 125.982 119.914 -0.929 0.000 2.348 641 V HA 0.283 4.295 4.120 -0.180 0.000 0.270 641 V C -0.151 175.154 176.094 -1.315 0.000 1.037 641 V CA -0.868 60.915 62.300 -0.862 0.000 0.872 641 V CB 0.979 32.305 31.823 -0.828 0.000 1.002 641 V HN 0.602 nan 8.190 nan 0.000 0.464 642 V N 8.587 127.930 119.914 -0.952 0.000 2.599 642 V HA 0.091 4.103 4.120 -0.180 0.000 0.300 642 V C -1.716 174.016 176.094 -0.604 0.000 1.034 642 V CA -0.817 60.928 62.300 -0.926 0.000 1.115 642 V CB 0.614 32.032 31.823 -0.675 0.000 0.934 642 V HN 0.761 nan 8.190 nan 0.000 0.485 643 P HA 0.103 nan 4.420 nan 0.000 0.270 643 P C -0.527 176.712 177.300 -0.102 0.000 1.223 643 P CA -0.266 62.676 63.100 -0.263 0.000 0.785 643 P CB 0.426 32.024 31.700 -0.169 0.000 0.923 644 D N 0.780 121.177 120.400 -0.004 0.000 2.329 644 D HA 0.084 4.616 4.640 -0.180 0.000 0.246 644 D C -0.293 176.045 176.300 0.064 0.000 1.111 644 D CA -0.070 53.969 54.000 0.064 0.000 0.941 644 D CB 0.193 41.066 40.800 0.123 0.000 1.169 644 D HN 0.082 nan 8.370 nan 0.000 0.441 645 N N 2.302 121.038 118.700 0.061 0.000 2.841 645 N HA 0.290 4.922 4.740 -0.180 0.000 0.257 645 N C -2.293 173.245 175.510 0.047 0.000 1.396 645 N CA -1.771 51.316 53.050 0.063 0.000 0.823 645 N CB 1.243 39.770 38.487 0.066 0.000 1.162 645 N HN 0.169 nan 8.380 nan 0.000 0.503 646 P HA 0.028 nan 4.420 nan 0.000 0.228 646 P C 0.591 177.917 177.300 0.043 0.000 1.151 646 P CA 0.852 63.985 63.100 0.056 0.000 0.770 646 P CB 0.494 32.232 31.700 0.063 0.000 0.786 647 N N -0.771 117.955 118.700 0.044 0.000 2.415 647 N HA 0.014 4.646 4.740 -0.180 0.000 0.174 647 N C 0.755 176.286 175.510 0.036 0.000 1.048 647 N CA 0.117 53.191 53.050 0.039 0.000 0.895 647 N CB -0.228 38.284 38.487 0.042 0.000 1.036 647 N HN 0.283 nan 8.380 nan 0.000 0.449 648 R N 2.595 123.117 120.500 0.037 0.000 2.697 648 R HA -0.011 4.221 4.340 -0.180 0.000 0.265 648 R C 0.285 176.605 176.300 0.034 0.000 1.009 648 R CA -0.047 56.077 56.100 0.039 0.000 1.099 648 R CB 0.236 30.561 30.300 0.042 0.000 0.965 648 R HN 0.047 nan 8.270 nan 0.000 0.428 649 K N 1.944 122.368 120.400 0.040 0.000 2.258 649 K HA 0.139 4.351 4.320 -0.180 0.000 0.264 649 K C -0.731 175.902 176.600 0.055 0.000 1.007 649 K CA -0.656 55.656 56.287 0.042 0.000 0.941 649 K CB 0.814 33.338 32.500 0.039 0.000 0.966 649 K HN 0.353 nan 8.250 nan 0.000 0.480 650 K N 2.506 122.939 120.400 0.056 0.000 2.258 650 K HA 0.126 4.338 4.320 -0.180 0.000 0.284 650 K C -0.535 176.122 176.600 0.096 0.000 1.051 650 K CA -0.385 55.947 56.287 0.073 0.000 0.923 650 K CB 1.303 33.834 32.500 0.051 0.000 1.046 650 K HN 0.867 nan 8.250 nan 0.000 0.474 651 T N -1.143 113.491 114.554 0.133 0.000 3.060 651 T HA 0.284 4.526 4.350 -0.180 0.000 0.367 651 T C 0.154 174.965 174.700 0.185 0.000 1.229 651 T CA -0.808 61.376 62.100 0.140 0.000 1.104 651 T CB 0.214 69.138 68.868 0.093 0.000 1.083 651 T HN 0.088 nan 8.240 nan 0.000 0.524 652 V N 3.134 123.147 119.914 0.165 0.000 2.655 652 V HA 0.450 4.462 4.120 -0.180 0.000 0.300 652 V C 1.404 177.622 176.094 0.205 0.000 1.044 652 V CA -0.572 61.819 62.300 0.151 0.000 1.095 652 V CB 0.035 31.916 31.823 0.097 0.000 0.952 652 V HN 1.141 nan 8.190 nan 0.000 0.485 653 A N 5.272 128.209 122.820 0.195 0.000 2.580 653 A HA 0.249 4.460 4.320 -0.180 0.000 0.244 653 A C 1.113 178.796 177.584 0.164 0.000 1.045 653 A CA 0.314 52.486 52.037 0.226 0.000 0.761 653 A CB -0.723 18.345 19.000 0.114 0.000 0.962 653 A HN 1.303 nan 8.150 nan 0.000 0.512 654 L N -0.270 121.053 121.223 0.166 0.000 4.813 654 L HA -0.324 3.908 4.340 -0.180 0.000 0.434 654 L C 2.025 178.777 176.870 -0.196 0.000 1.106 654 L CA 1.312 56.051 54.840 -0.169 0.000 0.991 654 L CB -1.315 40.735 42.059 -0.016 0.000 2.005 654 L HN 0.958 nan 8.230 nan 0.000 0.817 655 R N 1.115 121.619 120.500 0.006 0.000 2.092 655 R HA -0.167 4.065 4.340 -0.180 0.000 0.231 655 R C 2.248 178.570 176.300 0.035 0.000 1.119 655 R CA 2.130 58.259 56.100 0.048 0.000 0.970 655 R CB -0.225 30.144 30.300 0.116 0.000 0.864 655 R HN 0.748 nan 8.270 nan 0.000 0.440 656 W N -0.166 121.207 121.300 0.123 0.000 2.338 656 W HA -0.226 4.332 4.660 -0.170 0.000 0.304 656 W C 1.544 178.132 176.519 0.116 0.000 1.212 656 W CA 0.380 57.781 57.345 0.093 0.000 1.264 656 W CB -1.324 28.184 29.460 0.080 0.000 1.142 656 W HN 0.057 nan 8.180 nan 0.000 0.512 657 F N 2.921 122.320 119.950 -0.918 0.000 2.113 657 F HA 0.068 4.482 4.527 -0.188 0.000 0.297 657 F C 2.659 178.248 175.800 -0.350 0.000 1.103 657 F CA 2.600 60.118 58.000 -0.802 0.000 1.248 657 F CB -0.935 37.363 39.000 -1.170 0.000 0.999 657 F HN -0.093 nan 8.300 nan 0.000 0.475 658 A N -0.082 122.546 122.820 -0.319 0.000 1.978 658 A HA -0.192 4.020 4.320 -0.180 0.000 0.220 658 A C 1.942 179.386 177.584 -0.233 0.000 1.170 658 A CA 1.859 53.773 52.037 -0.205 0.000 0.636 658 A CB -0.796 18.305 19.000 0.168 0.000 0.810 658 A HN 0.606 nan 8.150 nan 0.000 0.448 659 E N -1.250 118.863 120.200 -0.145 0.000 2.465 659 E HA 0.291 4.533 4.350 -0.180 0.000 0.191 659 E C 0.859 177.401 176.600 -0.097 0.000 1.053 659 E CA 0.124 56.473 56.400 -0.085 0.000 0.869 659 E CB -0.088 29.611 29.700 -0.002 0.000 0.977 659 E HN 0.676 nan 8.360 nan 0.000 0.483 660 G N 3.024 111.717 108.800 -0.178 0.000 2.305 660 G HA2 -0.344 3.508 3.960 -0.180 0.000 0.287 660 G HA3 -0.344 3.508 3.960 -0.180 0.000 0.287 660 G C 0.186 175.094 174.900 0.013 0.000 1.036 660 G CA 1.078 46.105 45.100 -0.123 0.000 0.887 660 G HN 0.368 nan 8.290 nan 0.000 0.505 661 R N -1.620 118.946 120.500 0.110 0.000 3.029 661 R HA 0.751 4.983 4.340 -0.180 0.000 0.239 661 R C -0.486 175.957 176.300 0.240 0.000 1.351 661 R CA -1.092 55.092 56.100 0.139 0.000 1.052 661 R CB 0.941 31.306 30.300 0.108 0.000 1.354 661 R HN 0.065 nan 8.270 nan 0.000 0.499 662 E N 1.884 122.158 120.200 0.123 0.000 2.384 662 E HA 0.003 4.245 4.350 -0.180 0.000 0.266 662 E C -0.547 176.004 176.600 -0.082 0.000 1.012 662 E CA -0.117 56.298 56.400 0.026 0.000 0.901 662 E CB 0.579 30.252 29.700 -0.046 0.000 0.967 662 E HN 0.234 nan 8.360 nan 0.000 0.435 663 K N 3.329 123.439 120.400 -0.483 0.000 2.491 663 K HA -0.101 4.111 4.320 -0.180 0.000 0.279 663 K C -0.414 175.790 176.600 -0.660 0.000 1.026 663 K CA 0.406 55.902 56.287 -1.319 0.000 1.070 663 K CB 0.365 31.913 32.500 -1.587 0.000 0.887 663 K HN 0.613 nan 8.250 nan 0.000 0.481 664 D N 1.345 121.429 120.400 -0.527 0.000 2.520 664 D HA -0.021 4.511 4.640 -0.180 0.000 0.223 664 D C 0.424 176.607 176.300 -0.194 0.000 1.186 664 D CA -0.267 53.594 54.000 -0.231 0.000 0.821 664 D CB -0.051 40.713 40.800 -0.059 0.000 1.072 664 D HN 0.498 nan 8.370 nan 0.000 0.518 665 T N -2.239 112.154 114.554 -0.267 0.000 2.824 665 T HA 0.449 4.690 4.350 -0.180 0.000 0.277 665 T C -2.013 172.458 174.700 -0.381 0.000 0.975 665 T CA -1.372 60.556 62.100 -0.287 0.000 0.966 665 T CB 1.638 70.379 68.868 -0.212 0.000 1.054 665 T HN -0.329 nan 8.240 nan 0.000 0.533 666 P HA 0.219 nan 4.420 nan 0.000 0.253 666 P C -0.102 177.110 177.300 -0.147 0.000 1.260 666 P CA -0.088 62.791 63.100 -0.368 0.000 0.800 666 P CB -0.097 31.382 31.700 -0.368 0.000 1.162 667 D N -1.069 119.236 120.400 -0.158 0.000 2.419 667 D HA -0.093 4.439 4.640 -0.180 0.000 0.236 667 D C 0.260 176.673 176.300 0.189 0.000 1.165 667 D CA 0.103 54.245 54.000 0.236 0.000 0.882 667 D CB 0.394 41.416 40.800 0.371 0.000 1.201 667 D HN 0.019 nan 8.370 nan 0.000 0.443 668 W N 1.731 122.882 121.300 -0.247 0.000 3.292 668 W HA 0.363 4.915 4.660 -0.180 0.000 0.263 668 W C 0.867 176.809 176.519 -0.962 0.000 1.318 668 W CA -0.178 56.858 57.345 -0.514 0.000 1.663 668 W CB -0.442 28.655 29.460 -0.604 0.000 1.114 668 W HN 0.374 nan 8.180 nan 0.000 0.706 669 G N -0.694 107.392 108.800 -1.190 0.000 2.550 669 G HA2 0.453 4.305 3.960 -0.180 0.000 0.293 669 G HA3 0.453 4.305 3.960 -0.180 0.000 0.293 669 G C -3.065 171.119 174.900 -1.193 0.000 1.402 669 G CA -1.121 42.840 45.100 -1.898 0.000 0.784 669 G HN -0.431 nan 8.290 nan 0.000 0.482 670 P HA 0.286 nan 4.420 nan 0.000 0.274 670 P C -0.377 176.596 177.300 -0.545 0.000 1.246 670 P CA -0.349 62.239 63.100 -0.854 0.000 0.795 670 P CB 1.094 32.667 31.700 -0.212 0.000 1.006 671 R N 0.700 120.972 120.500 -0.379 0.000 2.594 671 R HA 0.165 4.397 4.340 -0.180 0.000 0.272 671 R C 1.837 178.028 176.300 -0.181 0.000 1.074 671 R CA -0.481 55.473 56.100 -0.243 0.000 1.105 671 R CB 0.047 30.259 30.300 -0.148 0.000 1.008 671 R HN 0.471 nan 8.270 nan 0.000 0.472 672 L N 1.947 123.073 121.223 -0.162 0.000 2.089 672 L HA -0.311 3.921 4.340 -0.180 0.000 0.213 672 L C 1.889 178.705 176.870 -0.090 0.000 1.079 672 L CA 2.211 56.973 54.840 -0.129 0.000 0.758 672 L CB -0.692 41.293 42.059 -0.124 0.000 0.891 672 L HN 0.764 nan 8.230 nan 0.000 0.433 673 N N -0.908 117.746 118.700 -0.076 0.000 2.512 673 N HA -0.182 4.450 4.740 -0.180 0.000 0.183 673 N C 1.027 176.516 175.510 -0.036 0.000 1.073 673 N CA 1.077 54.098 53.050 -0.049 0.000 0.911 673 N CB -0.384 38.081 38.487 -0.037 0.000 0.964 673 N HN 0.381 nan 8.380 nan 0.000 0.447 674 N N -0.885 117.787 118.700 -0.046 0.000 2.276 674 N HA 0.131 4.763 4.740 -0.180 0.000 0.212 674 N C -0.767 174.731 175.510 -0.019 0.000 1.127 674 N CA -0.138 52.897 53.050 -0.026 0.000 0.834 674 N CB 0.353 38.829 38.487 -0.019 0.000 1.014 674 N HN 0.326 nan 8.380 nan 0.000 0.491 675 Q N -0.161 119.621 119.800 -0.029 0.000 2.456 675 Q HA 0.468 4.699 4.340 -0.180 0.000 0.283 675 Q C -1.317 174.676 176.000 -0.011 0.000 1.084 675 Q CA -0.861 54.935 55.803 -0.012 0.000 0.801 675 Q CB 3.001 31.719 28.738 -0.032 0.000 1.434 675 Q HN -0.103 nan 8.270 nan 0.000 0.419 676 V N 1.101 121.018 119.914 0.007 0.000 2.347 676 V HA 0.123 4.135 4.120 -0.180 0.000 0.280 676 V C -0.053 176.040 176.094 -0.001 0.000 1.021 676 V CA -0.416 61.885 62.300 0.001 0.000 0.847 676 V CB 1.024 32.853 31.823 0.010 0.000 0.990 676 V HN 1.081 nan 8.190 nan 0.000 0.444 677 C N 5.332 124.622 119.300 -0.017 0.000 4.365 677 C HA -0.151 4.201 4.460 -0.180 0.000 0.299 677 C C 1.462 176.434 174.990 -0.029 0.000 1.409 677 C CA 0.822 59.826 59.018 -0.023 0.000 2.007 677 C CB -2.405 25.328 27.740 -0.012 0.000 1.264 677 C HN 1.212 nan 8.230 nan 0.000 0.777 678 R N -1.738 118.734 120.500 -0.047 0.000 3.502 678 R HA -0.244 3.988 4.340 -0.180 0.000 0.266 678 R C -0.452 175.822 176.300 -0.043 0.000 1.077 678 R CA 1.793 57.846 56.100 -0.079 0.000 0.718 678 R CB -1.783 28.438 30.300 -0.131 0.000 1.120 678 R HN 0.775 nan 8.270 nan 0.000 0.457 679 K N 0.236 120.664 120.400 0.045 0.000 2.340 679 K HA 0.695 4.907 4.320 -0.180 0.000 0.244 679 K C 0.408 177.158 176.600 0.250 0.000 0.973 679 K CA -0.340 56.050 56.287 0.172 0.000 0.828 679 K CB 2.107 34.684 32.500 0.128 0.000 1.226 679 K HN 0.390 nan 8.250 nan 0.000 0.437 680 G N 0.739 109.816 108.800 0.462 0.000 2.795 680 G HA2 -0.210 3.642 3.960 -0.180 0.000 0.664 680 G HA3 -0.210 3.642 3.960 -0.180 0.000 0.664 680 G C -0.613 174.506 174.900 0.365 0.000 1.381 680 G CA -0.945 44.410 45.100 0.425 0.000 0.853 680 G HN 0.399 nan 8.290 nan 0.000 0.545 681 L N 0.161 121.471 121.223 0.145 0.000 2.475 681 L HA 0.346 4.578 4.340 -0.180 0.000 0.253 681 L C 2.221 179.096 176.870 0.007 0.000 1.198 681 L CA 0.100 54.906 54.840 -0.057 0.000 0.814 681 L CB 0.742 42.636 42.059 -0.277 0.000 1.134 681 L HN 0.894 nan 8.230 nan 0.000 0.478 682 Q N 0.308 120.094 119.800 -0.024 0.000 2.364 682 Q HA -0.083 4.149 4.340 -0.180 0.000 0.209 682 Q C 0.500 176.508 176.000 0.013 0.000 0.977 682 Q CA 0.803 56.623 55.803 0.028 0.000 0.885 682 Q CB 0.006 28.815 28.738 0.119 0.000 0.941 682 Q HN 0.832 nan 8.270 nan 0.000 0.464 683 T N -2.263 112.294 114.554 0.005 0.000 2.855 683 T HA 0.020 4.262 4.350 -0.180 0.000 0.314 683 T C 1.046 175.757 174.700 0.018 0.000 1.077 683 T CA 0.166 62.279 62.100 0.022 0.000 1.095 683 T CB 1.071 69.965 68.868 0.043 0.000 0.987 683 T HN 0.067 nan 8.240 nan 0.000 0.546 684 T N 1.869 116.430 114.554 0.011 0.000 2.624 684 T HA -0.192 4.049 4.350 -0.180 0.000 0.268 684 T C 2.269 176.958 174.700 -0.019 0.000 1.041 684 T CA 2.388 64.486 62.100 -0.003 0.000 1.159 684 T CB -1.022 67.841 68.868 -0.009 0.000 0.863 684 T HN 1.005 nan 8.240 nan 0.000 0.434 685 T N -1.229 113.294 114.554 -0.052 0.000 3.055 685 T HA 0.294 4.535 4.350 -0.180 0.000 0.265 685 T C 1.836 176.550 174.700 0.025 0.000 1.111 685 T CA 1.070 63.135 62.100 -0.059 0.000 1.118 685 T CB -0.363 68.399 68.868 -0.176 0.000 0.909 685 T HN 0.636 nan 8.240 nan 0.000 0.501 686 G N 1.094 109.925 108.800 0.051 0.000 2.159 686 G HA2 -0.243 3.609 3.960 -0.180 0.000 0.256 686 G HA3 -0.243 3.609 3.960 -0.180 0.000 0.256 686 G C -0.023 174.989 174.900 0.187 0.000 0.977 686 G CA 0.479 45.643 45.100 0.105 0.000 0.652 686 G HN 0.712 nan 8.290 nan 0.000 0.531 687 K N -0.844 119.658 120.400 0.171 0.000 2.313 687 K HA 0.695 4.906 4.320 -0.180 0.000 0.235 687 K C 0.054 176.794 176.600 0.233 0.000 1.035 687 K CA -1.037 55.414 56.287 0.273 0.000 0.868 687 K CB 2.179 34.833 32.500 0.256 0.000 1.232 687 K HN -0.003 nan 8.250 nan 0.000 0.459 688 V N 2.527 122.624 119.914 0.306 0.000 2.415 688 V HA 0.012 4.023 4.120 -0.180 0.000 0.267 688 V C -0.238 176.004 176.094 0.247 0.000 1.042 688 V CA 0.181 62.610 62.300 0.216 0.000 1.000 688 V CB 0.084 32.046 31.823 0.233 0.000 1.015 688 V HN 0.594 nan 8.190 nan 0.000 0.478 689 E N 4.870 125.162 120.200 0.154 0.000 2.014 689 E HA 0.222 4.464 4.350 -0.180 0.000 0.275 689 E C -0.063 176.597 176.600 0.100 0.000 0.997 689 E CA -0.246 56.307 56.400 0.255 0.000 0.804 689 E CB 0.573 30.428 29.700 0.259 0.000 1.090 689 E HN 0.606 nan 8.360 nan 0.000 0.401 690 F N 1.482 121.450 119.950 0.030 0.000 2.365 690 F HA 0.002 4.417 4.527 -0.185 0.000 0.300 690 F C 1.045 176.852 175.800 0.011 0.000 1.090 690 F CA 0.679 58.614 58.000 -0.109 0.000 1.408 690 F CB 0.162 39.022 39.000 -0.234 0.000 1.060 690 F HN 0.335 nan 8.300 nan 0.000 0.534 691 I N 0.448 121.162 120.570 0.240 0.000 2.437 691 I HA 0.332 4.394 4.170 -0.180 0.000 0.279 691 I C -0.074 176.177 176.117 0.223 0.000 1.028 691 I CA -0.909 60.505 61.300 0.190 0.000 1.142 691 I CB 0.892 38.975 38.000 0.139 0.000 1.266 691 I HN -0.181 nan 8.210 nan 0.000 0.461 692 A N 4.037 126.957 122.820 0.166 0.000 2.491 692 A HA 0.231 4.442 4.320 -0.180 0.000 0.261 692 A C 1.505 179.187 177.584 0.164 0.000 1.101 692 A CA 0.124 52.260 52.037 0.164 0.000 0.772 692 A CB 0.046 19.129 19.000 0.138 0.000 1.043 692 A HN 0.859 nan 8.150 nan 0.000 0.501 693 T N 0.408 115.062 114.554 0.167 0.000 2.867 693 T HA -0.180 4.062 4.350 -0.180 0.000 0.268 693 T C 1.926 176.697 174.700 0.119 0.000 1.057 693 T CA 1.630 63.812 62.100 0.137 0.000 1.136 693 T CB -0.632 68.288 68.868 0.086 0.000 0.874 693 T HN 0.994 nan 8.240 nan 0.000 0.466 694 S N 2.363 118.139 115.700 0.126 0.000 2.368 694 S HA 0.032 4.394 4.470 -0.180 0.000 0.225 694 S C 2.099 176.753 174.600 0.091 0.000 1.030 694 S CA 0.878 59.153 58.200 0.125 0.000 0.999 694 S CB -0.979 62.348 63.200 0.212 0.000 0.844 694 S HN 0.501 nan 8.310 nan 0.000 0.459 695 L N 1.107 122.357 121.223 0.044 0.000 2.156 695 L HA 0.057 4.289 4.340 -0.180 0.000 0.208 695 L C 2.871 179.827 176.870 0.142 0.000 1.095 695 L CA 1.262 56.125 54.840 0.037 0.000 0.770 695 L CB -0.425 41.608 42.059 -0.043 0.000 0.914 695 L HN 0.354 nan 8.230 nan 0.000 0.439 696 K N 0.709 121.184 120.400 0.125 0.000 2.057 696 K HA -0.165 4.046 4.320 -0.180 0.000 0.206 696 K C 1.756 178.432 176.600 0.126 0.000 1.050 696 K CA 1.555 57.915 56.287 0.121 0.000 0.935 696 K CB -0.011 32.562 32.500 0.121 0.000 0.715 696 K HN 0.383 nan 8.250 nan 0.000 0.439 697 N N -0.401 118.381 118.700 0.136 0.000 2.084 697 N HA -0.180 4.452 4.740 -0.180 0.000 0.190 697 N C 1.700 177.322 175.510 0.187 0.000 1.030 697 N CA 1.117 54.249 53.050 0.137 0.000 0.849 697 N CB -0.186 38.378 38.487 0.129 0.000 1.012 697 N HN 0.079 nan 8.380 nan 0.000 0.423 698 F N 2.607 122.566 119.950 0.015 0.000 2.069 698 F HA -0.188 4.231 4.527 -0.180 0.000 0.298 698 F C 2.386 178.236 175.800 0.083 0.000 1.113 698 F CA 1.554 59.551 58.000 -0.006 0.000 1.214 698 F CB -0.400 38.541 39.000 -0.097 0.000 0.978 698 F HN 0.140 nan 8.300 nan 0.000 0.474 699 E N -0.554 119.700 120.200 0.090 0.000 2.150 699 E HA -0.200 4.042 4.350 -0.180 0.000 0.193 699 E C 1.740 178.333 176.600 -0.011 0.000 0.985 699 E CA 1.485 57.880 56.400 -0.009 0.000 0.814 699 E CB -0.806 28.929 29.700 0.058 0.000 0.752 699 E HN 0.560 nan 8.360 nan 0.000 0.466 700 E N 0.787 121.007 120.200 0.033 0.000 2.347 700 E HA -0.106 4.136 4.350 -0.180 0.000 0.196 700 E C 1.721 178.325 176.600 0.007 0.000 1.008 700 E CA 0.467 56.880 56.400 0.022 0.000 0.852 700 E CB 0.033 29.760 29.700 0.045 0.000 0.783 700 E HN 0.399 nan 8.360 nan 0.000 0.505 701 Q N -0.639 119.174 119.800 0.022 0.000 2.403 701 Q HA 0.056 4.287 4.340 -0.180 0.000 0.203 701 Q C 0.971 176.906 176.000 -0.107 0.000 0.932 701 Q CA 0.478 56.297 55.803 0.028 0.000 0.945 701 Q CB 0.805 29.638 28.738 0.159 0.000 1.045 701 Q HN 0.391 nan 8.270 nan 0.000 0.511 702 G N -0.166 108.532 108.800 -0.169 0.000 2.184 702 G HA2 -0.245 3.607 3.960 -0.180 0.000 0.206 702 G HA3 -0.245 3.607 3.960 -0.180 0.000 0.206 702 G C -0.410 174.211 174.900 -0.465 0.000 0.995 702 G CA -0.589 44.330 45.100 -0.302 0.000 0.651 702 G HN 0.314 nan 8.290 nan 0.000 0.511 703 Y N 2.101 122.091 120.300 -0.516 0.000 2.724 703 Y HA 0.474 4.916 4.550 -0.180 0.000 0.332 703 Y C 0.956 176.633 175.900 -0.371 0.000 1.276 703 Y CA -1.112 56.538 58.100 -0.749 0.000 1.597 703 Y CB 0.131 37.365 38.460 -2.044 0.000 1.584 703 Y HN 0.068 nan 8.280 nan 0.000 0.478 704 I N 2.529 123.108 120.570 0.014 0.000 2.533 704 I HA 0.052 4.114 4.170 -0.180 0.000 0.284 704 I C 0.089 176.349 176.117 0.238 0.000 1.109 704 I CA 0.051 61.408 61.300 0.095 0.000 1.412 704 I CB 0.635 38.663 38.000 0.046 0.000 1.396 704 I HN 0.469 nan 8.210 nan 0.000 0.543 705 D N 5.180 125.717 120.400 0.229 0.000 2.328 705 D HA 0.085 4.617 4.640 -0.180 0.000 0.243 705 D C 0.790 177.201 176.300 0.185 0.000 1.324 705 D CA -0.349 53.807 54.000 0.260 0.000 0.966 705 D CB 0.861 41.921 40.800 0.433 0.000 1.324 705 D HN 0.641 nan 8.370 nan 0.000 0.549 706 E N 1.551 121.833 120.200 0.137 0.000 2.171 706 E HA -0.244 3.998 4.350 -0.180 0.000 0.197 706 E C 0.315 176.889 176.600 -0.043 0.000 0.997 706 E CA 1.256 57.679 56.400 0.038 0.000 0.810 706 E CB 0.146 29.847 29.700 0.003 0.000 0.738 706 E HN 0.513 nan 8.360 nan 0.000 0.467 707 H N -0.962 118.180 119.070 0.119 0.000 2.536 707 H HA 0.231 4.679 4.556 -0.181 0.000 0.276 707 H C 0.234 175.654 175.328 0.153 0.000 1.019 707 H CA 0.365 56.504 56.048 0.151 0.000 1.159 707 H CB 0.334 30.222 29.762 0.210 0.000 1.373 707 H HN -0.108 nan 8.280 nan 0.000 0.584 708 R N 1.383 122.008 120.500 0.208 0.000 2.684 708 R HA 0.153 4.385 4.340 -0.180 0.000 0.252 708 R C -3.134 173.255 176.300 0.147 0.000 1.628 708 R CA -1.541 54.671 56.100 0.186 0.000 1.622 708 R CB 0.608 31.043 30.300 0.224 0.000 1.418 708 R HN 0.102 nan 8.270 nan 0.000 0.697 709 P HA 0.035 nan 4.420 nan 0.000 0.272 709 P C 0.635 177.988 177.300 0.089 0.000 1.223 709 P CA 0.064 63.214 63.100 0.083 0.000 0.784 709 P CB 1.420 33.144 31.700 0.041 0.000 0.923 710 S N 2.149 117.900 115.700 0.086 0.000 2.382 710 S HA -0.114 4.248 4.470 -0.180 0.000 0.228 710 S C 1.138 175.801 174.600 0.105 0.000 1.027 710 S CA 0.631 58.885 58.200 0.090 0.000 0.991 710 S CB -0.524 62.734 63.200 0.098 0.000 0.823 710 S HN 0.595 nan 8.310 nan 0.000 0.469 711 M N 2.470 122.130 119.600 0.100 0.000 2.209 711 M HA 0.287 4.659 4.480 -0.180 0.000 0.355 711 M C -0.440 175.967 176.300 0.179 0.000 1.171 711 M CA -0.680 54.705 55.300 0.141 0.000 1.069 711 M CB 0.886 33.550 32.600 0.106 0.000 1.622 711 M HN 0.329 nan 8.290 nan 0.000 0.459 712 H N 4.209 123.375 119.070 0.161 0.000 3.138 712 H HA 0.268 4.716 4.556 -0.181 0.000 0.275 712 H C -0.976 174.637 175.328 0.474 0.000 0.997 712 H CA 0.788 56.983 56.048 0.245 0.000 1.460 712 H CB 0.062 29.888 29.762 0.107 0.000 1.524 712 H HN 0.732 nan 8.280 nan 0.000 0.532 713 T N 1.666 116.285 114.554 0.109 0.000 2.838 713 T HA 0.174 4.416 4.350 -0.180 0.000 0.292 713 T C -0.753 174.027 174.700 0.132 0.000 1.113 713 T CA -1.027 60.944 62.100 -0.216 0.000 1.008 713 T CB 0.604 69.105 68.868 -0.611 0.000 1.259 713 T HN 0.467 nan 8.240 nan 0.000 0.520 714 Y N 1.891 122.117 120.300 -0.123 0.000 2.594 714 Y HA 0.488 4.929 4.550 -0.181 0.000 0.344 714 Y C -0.496 175.520 175.900 0.194 0.000 1.185 714 Y CA -0.852 57.328 58.100 0.135 0.000 1.565 714 Y CB -0.506 37.914 38.460 -0.065 0.000 1.415 714 Y HN 0.503 nan 8.280 nan 0.000 0.488 715 V N 8.972 128.860 119.914 -0.043 0.000 2.408 715 V HA 0.220 4.232 4.120 -0.180 0.000 0.267 715 V C -1.992 173.970 176.094 -0.220 0.000 1.047 715 V CA -2.015 60.220 62.300 -0.108 0.000 0.937 715 V CB 0.649 32.462 31.823 -0.018 0.000 0.999 715 V HN 0.647 nan 8.190 nan 0.000 0.472 716 P HA 0.113 nan 4.420 nan 0.000 0.264 716 P C -0.069 177.204 177.300 -0.044 0.000 1.193 716 P CA 0.141 62.993 63.100 -0.412 0.000 0.763 716 P CB 0.464 31.708 31.700 -0.760 0.000 0.810 717 A N 5.155 128.003 122.820 0.046 0.000 2.548 717 A HA -0.012 4.200 4.320 -0.180 0.000 0.247 717 A C 1.334 178.969 177.584 0.085 0.000 1.067 717 A CA -0.397 51.647 52.037 0.011 0.000 0.757 717 A CB -0.375 18.581 19.000 -0.074 0.000 0.996 717 A HN 0.839 nan 8.150 nan 0.000 0.504 718 W N 1.630 123.012 121.300 0.138 0.000 2.611 718 W HA 0.041 4.594 4.660 -0.179 0.000 0.251 718 W C 0.202 176.767 176.519 0.077 0.000 1.265 718 W CA 0.719 58.123 57.345 0.097 0.000 1.295 718 W CB -0.190 29.240 29.460 -0.050 0.000 1.129 718 W HN 0.751 nan 8.180 nan 0.000 0.630 719 E N 2.221 122.412 120.200 -0.016 0.000 3.303 719 E HA 0.211 4.453 4.350 -0.180 0.000 0.215 719 E C -0.606 175.968 176.600 -0.044 0.000 1.181 719 E CA -0.172 56.248 56.400 0.033 0.000 0.998 719 E CB 0.351 30.011 29.700 -0.066 0.000 1.312 719 E HN 0.057 nan 8.360 nan 0.000 0.412 720 S N 1.072 116.798 115.700 0.044 0.000 2.667 720 S HA 0.275 4.636 4.470 -0.180 0.000 0.292 720 S C 0.876 175.489 174.600 0.021 0.000 1.126 720 S CA -0.790 57.422 58.200 0.020 0.000 0.881 720 S CB 1.632 64.881 63.200 0.081 0.000 1.132 720 S HN 0.356 nan 8.310 nan 0.000 0.492 721 Q N 0.656 120.443 119.800 -0.022 0.000 2.167 721 Q HA -0.083 4.149 4.340 -0.180 0.000 0.202 721 Q C 1.638 177.586 176.000 -0.087 0.000 0.970 721 Q CA 1.559 57.337 55.803 -0.041 0.000 0.855 721 Q CB -0.291 28.416 28.738 -0.050 0.000 0.911 721 Q HN 0.853 nan 8.270 nan 0.000 0.438 722 K N -1.279 119.006 120.400 -0.192 0.000 2.358 722 K HA 0.063 4.275 4.320 -0.180 0.000 0.197 722 K C 0.613 176.959 176.600 -0.422 0.000 1.025 722 K CA 0.307 56.397 56.287 -0.329 0.000 1.104 722 K CB 0.529 32.762 32.500 -0.444 0.000 0.855 722 K HN 0.156 nan 8.250 nan 0.000 0.531 723 H N -0.015 119.091 119.070 0.060 0.000 2.923 723 H HA 0.204 4.652 4.556 -0.181 0.000 0.268 723 H C -0.506 174.887 175.328 0.109 0.000 1.148 723 H CA -0.205 55.898 56.048 0.091 0.000 1.146 723 H CB 1.208 31.039 29.762 0.115 0.000 1.607 723 H HN 0.114 nan 8.280 nan 0.000 0.566 724 S N 1.338 117.135 115.700 0.161 0.000 2.502 724 S HA 0.316 4.678 4.470 -0.180 0.000 0.304 724 S C -1.928 172.732 174.600 0.099 0.000 1.097 724 S CA -1.460 56.833 58.200 0.155 0.000 1.045 724 S CB 1.843 65.145 63.200 0.170 0.000 1.019 724 S HN -0.151 nan 8.310 nan 0.000 0.481 725 P HA -0.041 nan 4.420 nan 0.000 0.219 725 P C 1.078 178.400 177.300 0.036 0.000 1.146 725 P CA 0.555 63.688 63.100 0.055 0.000 0.808 725 P CB 0.122 31.856 31.700 0.056 0.000 0.779 726 L N -0.813 120.456 121.223 0.077 0.000 2.353 726 L HA -0.070 4.162 4.340 -0.180 0.000 0.220 726 L C 2.283 179.174 176.870 0.036 0.000 1.133 726 L CA 1.268 56.163 54.840 0.091 0.000 0.798 726 L CB -1.843 40.351 42.059 0.224 0.000 0.922 726 L HN -0.066 nan 8.230 nan 0.000 0.445 727 A N -0.962 121.878 122.820 0.034 0.000 2.019 727 A HA -0.130 4.082 4.320 -0.180 0.000 0.219 727 A C 2.371 179.924 177.584 -0.051 0.000 1.164 727 A CA 1.569 53.610 52.037 0.008 0.000 0.644 727 A CB -0.665 18.336 19.000 0.002 0.000 0.805 727 A HN 0.223 nan 8.150 nan 0.000 0.449 728 V N -0.036 119.832 119.914 -0.076 0.000 2.295 728 V HA -0.274 3.737 4.120 -0.180 0.000 0.246 728 V C 2.398 178.391 176.094 -0.170 0.000 1.049 728 V CA 2.444 64.686 62.300 -0.097 0.000 1.024 728 V CB -0.596 31.179 31.823 -0.080 0.000 0.648 728 V HN 0.566 nan 8.190 nan 0.000 0.447 729 K N -1.247 118.952 120.400 -0.335 0.000 2.166 729 K HA 0.038 4.250 4.320 -0.180 0.000 0.201 729 K C -0.054 176.165 176.600 -0.635 0.000 1.052 729 K CA 0.688 56.619 56.287 -0.594 0.000 0.969 729 K CB 0.165 32.027 32.500 -1.063 0.000 0.761 729 K HN 0.477 nan 8.250 nan 0.000 0.459 730 Y N 0.890 121.158 120.300 -0.054 0.000 2.863 730 Y HA 0.219 4.661 4.550 -0.181 0.000 0.348 730 Y C -2.049 173.807 175.900 -0.074 0.000 1.028 730 Y CA -3.126 54.910 58.100 -0.107 0.000 1.213 730 Y CB 0.756 39.147 38.460 -0.115 0.000 1.120 730 Y HN -0.002 nan 8.280 nan 0.000 0.598 731 P HA -0.069 nan 4.420 nan 0.000 0.233 731 P C 0.010 177.311 177.300 0.002 0.000 1.167 731 P CA 0.853 63.954 63.100 0.002 0.000 0.770 731 P CB 0.860 32.551 31.700 -0.016 0.000 0.837 732 L N 0.314 121.540 121.223 0.004 0.000 2.276 732 L HA 0.461 4.693 4.340 -0.180 0.000 0.286 732 L C 1.072 177.935 176.870 -0.012 0.000 1.061 732 L CA -0.762 54.072 54.840 -0.009 0.000 0.807 732 L CB 1.083 43.130 42.059 -0.020 0.000 1.177 732 L HN -0.115 nan 8.230 nan 0.000 0.429 733 G N 4.307 113.099 108.800 -0.014 0.000 2.320 733 G HA2 0.486 4.337 3.960 -0.180 0.000 0.300 733 G HA3 0.486 4.337 3.960 -0.180 0.000 0.300 733 G C -0.605 174.282 174.900 -0.022 0.000 1.126 733 G CA -0.456 44.632 45.100 -0.021 0.000 0.896 733 G HN 0.567 nan 8.290 nan 0.000 0.436 734 M N 3.830 123.408 119.600 -0.037 0.000 2.364 734 M HA 0.691 5.063 4.480 -0.180 0.000 0.334 734 M C -0.860 175.409 176.300 -0.052 0.000 1.107 734 M CA -1.002 54.270 55.300 -0.046 0.000 0.988 734 M CB 1.647 34.208 32.600 -0.065 0.000 1.673 734 M HN 0.474 nan 8.290 nan 0.000 0.441 735 L N 2.766 123.952 121.223 -0.060 0.000 2.346 735 L HA 0.864 5.095 4.340 -0.180 0.000 0.274 735 L C -0.851 175.916 176.870 -0.173 0.000 1.007 735 L CA -0.572 54.231 54.840 -0.062 0.000 0.818 735 L CB 2.173 44.239 42.059 0.013 0.000 1.284 735 L HN 0.771 nan 8.230 nan 0.000 0.424 736 S N 0.718 116.350 115.700 -0.113 0.000 2.216 736 S HA 0.556 4.918 4.470 -0.180 0.000 0.156 736 S C -2.661 171.969 174.600 0.051 0.000 1.665 736 S CA -1.055 57.076 58.200 -0.115 0.000 1.262 736 S CB 0.350 63.521 63.200 -0.048 0.000 1.207 736 S HN 0.547 nan 8.310 nan 0.000 0.427 737 P HA 0.179 nan 4.420 nan 0.000 0.282 737 P C -0.151 177.428 177.300 0.465 0.000 1.286 737 P CA -0.359 62.926 63.100 0.309 0.000 0.777 737 P CB 0.243 32.158 31.700 0.359 0.000 1.184 738 H N 0.437 119.562 119.070 0.091 0.000 2.764 738 H HA 0.108 4.557 4.556 -0.179 0.000 0.341 738 H C -1.649 173.452 175.328 -0.378 0.000 1.072 738 H CA -1.749 54.237 56.048 -0.103 0.000 1.444 738 H CB -0.221 29.390 29.762 -0.251 0.000 1.458 738 H HN 0.347 nan 8.280 nan 0.000 0.572 739 P HA -0.075 nan 4.420 nan 0.000 0.264 739 P C 0.572 177.497 177.300 -0.625 0.000 1.193 739 P CA -0.049 62.724 63.100 -0.545 0.000 0.763 739 P CB 1.147 32.858 31.700 0.018 0.000 0.810 740 R N 4.002 123.948 120.500 -0.924 0.000 2.073 740 R HA -0.073 4.158 4.340 -0.180 0.000 0.234 740 R C 1.097 176.997 176.300 -0.666 0.000 1.134 740 R CA 1.878 57.512 56.100 -0.778 0.000 0.952 740 R CB -1.105 28.613 30.300 -0.971 0.000 0.850 740 R HN 0.440 nan 8.270 nan 0.000 0.433 741 F N -0.166 119.738 119.950 -0.076 0.000 2.730 741 F HA 0.445 4.865 4.527 -0.179 0.000 0.295 741 F C 0.100 175.898 175.800 -0.002 0.000 1.143 741 F CA -0.227 57.749 58.000 -0.041 0.000 1.367 741 F CB 0.428 39.317 39.000 -0.184 0.000 0.970 741 F HN -0.063 nan 8.300 nan 0.000 0.514 742 S N 0.603 116.350 115.700 0.077 0.000 2.537 742 S HA 0.466 4.828 4.470 -0.180 0.000 0.271 742 S C -1.039 173.188 174.600 -0.622 0.000 1.148 742 S CA -0.700 57.408 58.200 -0.154 0.000 0.868 742 S CB 1.238 64.420 63.200 -0.029 0.000 1.115 742 S HN 0.025 nan 8.310 nan 0.000 0.461 743 M N 5.510 124.516 119.600 -0.989 0.000 2.664 743 M HA 0.326 4.698 4.480 -0.180 0.000 0.332 743 M C 0.361 176.424 176.300 -0.395 0.000 1.354 743 M CA 0.770 55.531 55.300 -0.898 0.000 1.399 743 M CB -1.834 30.273 32.600 -0.821 0.000 1.224 743 M HN 0.960 nan 8.290 nan 0.000 0.479 744 H N 0.321 119.215 119.070 -0.294 0.000 1.452 744 H HA -0.260 4.188 4.556 -0.181 0.000 0.090 744 H C 1.188 176.433 175.328 -0.139 0.000 0.692 744 H CA 2.551 58.477 56.048 -0.204 0.000 1.901 744 H CB -1.422 28.230 29.762 -0.183 0.000 2.257 744 H HN 0.611 nan 8.280 nan 0.000 0.961 745 T N 0.408 114.983 114.554 0.036 0.000 3.085 745 T HA 0.136 4.378 4.350 -0.180 0.000 0.263 745 T C 1.321 175.951 174.700 -0.118 0.000 1.127 745 T CA 1.021 63.090 62.100 -0.051 0.000 1.103 745 T CB -0.138 68.687 68.868 -0.072 0.000 0.921 745 T HN 0.268 nan 8.240 nan 0.000 0.510 746 M N 2.052 121.591 119.600 -0.102 0.000 2.775 746 M HA 0.479 4.851 4.480 -0.180 0.000 0.313 746 M C 1.291 177.493 176.300 -0.164 0.000 1.429 746 M CA 0.205 55.414 55.300 -0.151 0.000 1.494 746 M CB 0.289 32.903 32.600 0.024 0.000 1.274 746 M HN 0.550 nan 8.290 nan 0.000 0.491 747 G N 1.166 109.824 108.800 -0.235 0.000 3.768 747 G HA2 -0.155 3.696 3.960 -0.180 0.000 0.214 747 G HA3 -0.155 3.696 3.960 -0.180 0.000 0.214 747 G C -0.261 174.542 174.900 -0.162 0.000 1.058 747 G CA -0.608 44.402 45.100 -0.150 0.000 0.890 747 G HN 0.542 nan 8.290 nan 0.000 0.393 748 D N 0.822 121.179 120.400 -0.071 0.000 2.360 748 D HA 0.502 5.034 4.640 -0.180 0.000 0.242 748 D C 1.387 177.647 176.300 -0.066 0.000 1.184 748 D CA 1.998 56.055 54.000 0.095 0.000 0.930 748 D CB 0.607 41.590 40.800 0.305 0.000 1.161 748 D HN 1.370 nan 8.370 nan 0.000 0.447 749 G N 1.867 110.657 108.800 -0.016 0.000 2.574 749 G HA2 -0.375 3.476 3.960 -0.180 0.000 0.282 749 G HA3 -0.375 3.476 3.960 -0.180 0.000 0.282 749 G C 0.211 174.999 174.900 -0.188 0.000 1.257 749 G CA 0.516 45.551 45.100 -0.108 0.000 0.956 749 G HN 0.890 nan 8.290 nan 0.000 0.560 750 K N -1.061 119.227 120.400 -0.187 0.000 3.274 750 K HA -0.334 3.878 4.320 -0.180 0.000 0.305 750 K C 0.788 177.310 176.600 -0.131 0.000 1.225 750 K CA 1.351 57.515 56.287 -0.206 0.000 0.904 750 K CB -1.366 30.809 32.500 -0.540 0.000 1.227 750 K HN 1.832 nan 8.250 nan 0.000 0.453 751 N N -0.224 118.412 118.700 -0.106 0.000 2.725 751 N HA -0.189 4.443 4.740 -0.180 0.000 0.249 751 N C -0.259 175.206 175.510 -0.075 0.000 1.103 751 N CA 1.084 54.095 53.050 -0.066 0.000 0.707 751 N CB -0.752 37.736 38.487 0.001 0.000 1.043 751 N HN 0.615 nan 8.380 nan 0.000 0.553 752 S N -1.343 114.263 115.700 -0.157 0.000 2.614 752 S HA 0.257 4.619 4.470 -0.180 0.000 0.265 752 S C 1.313 175.910 174.600 -0.005 0.000 1.303 752 S CA -0.375 57.700 58.200 -0.207 0.000 1.000 752 S CB 0.507 63.547 63.200 -0.266 0.000 0.935 752 S HN 0.176 nan 8.310 nan 0.000 0.551 753 Y N 0.446 120.781 120.300 0.059 0.000 2.352 753 Y HA 0.008 4.449 4.550 -0.181 0.000 0.292 753 Y C 2.288 178.247 175.900 0.100 0.000 1.136 753 Y CA 0.482 58.703 58.100 0.200 0.000 1.227 753 Y CB -1.248 37.274 38.460 0.104 0.000 0.991 753 Y HN 0.502 nan 8.280 nan 0.000 0.545 754 M N 0.108 119.757 119.600 0.081 0.000 2.346 754 M HA -0.195 4.177 4.480 -0.180 0.000 0.263 754 M C 1.500 177.703 176.300 -0.161 0.000 1.064 754 M CA 1.139 56.380 55.300 -0.098 0.000 1.083 754 M CB -0.671 31.806 32.600 -0.204 0.000 1.399 754 M HN 0.172 nan 8.290 nan 0.000 0.435 755 N N -0.950 117.657 118.700 -0.156 0.000 2.520 755 N HA -0.112 4.520 4.740 -0.180 0.000 0.185 755 N C 0.876 176.171 175.510 -0.359 0.000 1.068 755 N CA 1.091 54.019 53.050 -0.203 0.000 0.911 755 N CB -0.116 38.141 38.487 -0.384 0.000 0.961 755 N HN 0.518 nan 8.380 nan 0.000 0.446 756 Y N 0.641 120.935 120.300 -0.010 0.000 2.466 756 Y HA 0.290 4.732 4.550 -0.181 0.000 0.272 756 Y C 0.977 176.817 175.900 -0.101 0.000 1.169 756 Y CA -0.363 57.711 58.100 -0.043 0.000 1.285 756 Y CB 0.196 38.632 38.460 -0.039 0.000 1.078 756 Y HN -0.112 nan 8.280 nan 0.000 0.523 757 I N 1.436 121.956 120.570 -0.084 0.000 2.556 757 I HA -0.082 3.980 4.170 -0.180 0.000 0.284 757 I C 1.185 177.177 176.117 -0.208 0.000 1.114 757 I CA 0.218 61.360 61.300 -0.263 0.000 1.418 757 I CB 1.172 38.767 38.000 -0.674 0.000 1.394 757 I HN 0.239 nan 8.210 nan 0.000 0.552 758 K N 3.218 123.521 120.400 -0.163 0.000 2.074 758 K HA -0.223 3.989 4.320 -0.180 0.000 0.209 758 K C 0.862 177.417 176.600 -0.075 0.000 1.048 758 K CA 1.646 57.881 56.287 -0.088 0.000 0.926 758 K CB -0.094 32.372 32.500 -0.056 0.000 0.713 758 K HN 0.566 nan 8.250 nan 0.000 0.444 759 D N -0.763 119.583 120.400 -0.091 0.000 2.395 759 D HA -0.014 4.518 4.640 -0.180 0.000 0.226 759 D C 0.875 177.253 176.300 0.131 0.000 1.146 759 D CA 0.183 54.222 54.000 0.065 0.000 0.830 759 D CB 0.247 41.198 40.800 0.251 0.000 0.958 759 D HN 0.222 nan 8.370 nan 0.000 0.501 760 H N -0.700 118.269 119.070 -0.170 0.000 2.338 760 H HA 0.448 4.896 4.556 -0.181 0.000 0.291 760 H C -0.006 175.166 175.328 -0.260 0.000 0.989 760 H CA 0.589 56.535 56.048 -0.170 0.000 1.281 760 H CB 0.615 30.243 29.762 -0.223 0.000 1.484 760 H HN -0.176 nan 8.280 nan 0.000 0.576 761 R N -0.018 120.343 120.500 -0.231 0.000 2.771 761 R HA 0.549 4.780 4.340 -0.180 0.000 0.274 761 R C -1.663 174.596 176.300 -0.069 0.000 0.987 761 R CA -1.031 54.952 56.100 -0.195 0.000 0.908 761 R CB 3.191 33.397 30.300 -0.156 0.000 1.213 761 R HN -0.016 nan 8.270 nan 0.000 0.468 762 V N 1.665 121.585 119.914 0.010 0.000 2.409 762 V HA 0.212 4.224 4.120 -0.180 0.000 0.291 762 V C -0.217 175.960 176.094 0.139 0.000 1.020 762 V CA -0.725 61.609 62.300 0.058 0.000 0.848 762 V CB 1.504 33.362 31.823 0.059 0.000 0.990 762 V HN 0.714 nan 8.190 nan 0.000 0.430 763 E N 3.980 124.244 120.200 0.106 0.000 2.257 763 E HA 0.434 4.675 4.350 -0.180 0.000 0.278 763 E C -1.268 175.449 176.600 0.194 0.000 1.049 763 E CA -0.187 56.302 56.400 0.149 0.000 0.876 763 E CB 1.152 30.909 29.700 0.096 0.000 1.035 763 E HN 0.497 nan 8.360 nan 0.000 0.419 764 V N 5.749 125.853 119.914 0.318 0.000 2.447 764 V HA 0.128 4.140 4.120 -0.180 0.000 0.292 764 V C -0.711 175.565 176.094 0.303 0.000 1.021 764 V CA -0.771 61.679 62.300 0.249 0.000 0.850 764 V CB 1.593 33.492 31.823 0.127 0.000 1.005 764 V HN 0.928 nan 8.190 nan 0.000 0.426 765 D N 4.360 124.876 120.400 0.193 0.000 2.699 765 D HA -0.192 4.340 4.640 -0.180 0.000 0.239 765 D C 1.292 177.715 176.300 0.205 0.000 1.136 765 D CA 1.586 55.691 54.000 0.175 0.000 0.668 765 D CB -1.008 39.892 40.800 0.167 0.000 1.060 765 D HN 1.418 nan 8.370 nan 0.000 0.429 766 G N -0.665 108.246 108.800 0.186 0.000 2.199 766 G HA2 -0.370 3.481 3.960 -0.180 0.000 0.254 766 G HA3 -0.370 3.481 3.960 -0.180 0.000 0.254 766 G C -0.028 174.991 174.900 0.198 0.000 0.982 766 G CA 0.514 45.715 45.100 0.167 0.000 0.632 766 G HN 0.545 nan 8.290 nan 0.000 0.529 767 Y N 1.514 121.882 120.300 0.113 0.000 2.393 767 Y HA 0.616 5.058 4.550 -0.180 0.000 0.341 767 Y C 0.154 176.042 175.900 -0.020 0.000 0.988 767 Y CA -1.094 56.992 58.100 -0.022 0.000 1.078 767 Y CB 1.220 39.588 38.460 -0.154 0.000 1.203 767 Y HN 0.033 nan 8.280 nan 0.000 0.453 768 K N 6.488 126.580 120.400 -0.514 0.000 2.263 768 K HA 0.203 4.415 4.320 -0.180 0.000 0.282 768 K C -1.545 174.888 176.600 -0.278 0.000 1.089 768 K CA -0.334 55.796 56.287 -0.261 0.000 0.907 768 K CB 0.491 32.816 32.500 -0.292 0.000 1.148 768 K HN 0.506 nan 8.250 nan 0.000 0.470 769 Y N 1.370 121.708 120.300 0.063 0.000 2.301 769 Y HA 0.091 4.533 4.550 -0.181 0.000 0.325 769 Y C 0.627 176.600 175.900 0.121 0.000 1.203 769 Y CA -0.719 57.479 58.100 0.163 0.000 1.255 769 Y CB 0.611 39.179 38.460 0.180 0.000 1.232 769 Y HN 0.540 nan 8.280 nan 0.000 0.501 770 W N 4.402 125.750 121.300 0.080 0.000 2.150 770 W HA 0.317 4.868 4.660 -0.181 0.000 0.341 770 W C -0.960 175.574 176.519 0.025 0.000 1.276 770 W CA -0.523 56.811 57.345 -0.019 0.000 1.238 770 W CB 0.529 29.971 29.460 -0.031 0.000 1.128 770 W HN 0.419 nan 8.180 nan 0.000 0.581 771 I N 6.134 126.505 120.570 -0.331 0.000 2.385 771 I HA 0.251 4.313 4.170 -0.180 0.000 0.294 771 I C 0.288 176.336 176.117 -0.115 0.000 0.988 771 I CA -0.575 60.609 61.300 -0.194 0.000 1.265 771 I CB 1.570 39.421 38.000 -0.250 0.000 1.388 771 I HN 0.257 nan 8.210 nan 0.000 0.480 772 M N 6.284 125.869 119.600 -0.025 0.000 2.259 772 M HA 0.488 4.860 4.480 -0.180 0.000 0.304 772 M C -1.194 175.088 176.300 -0.030 0.000 1.019 772 M CA -0.484 54.809 55.300 -0.011 0.000 0.922 772 M CB 1.430 34.044 32.600 0.024 0.000 1.600 772 M HN 0.483 nan 8.290 nan 0.000 0.433 773 R N 3.221 123.695 120.500 -0.043 0.000 2.297 773 R HA 0.696 4.928 4.340 -0.180 0.000 0.308 773 R C -1.291 174.999 176.300 -0.018 0.000 1.029 773 R CA -0.658 55.411 56.100 -0.052 0.000 0.929 773 R CB 1.511 31.730 30.300 -0.136 0.000 1.046 773 R HN 0.516 nan 8.270 nan 0.000 0.461 774 V N 2.723 122.634 119.914 -0.005 0.000 2.709 774 V HA 0.194 4.206 4.120 -0.180 0.000 0.308 774 V C -0.111 175.994 176.094 0.020 0.000 1.062 774 V CA -1.176 61.130 62.300 0.011 0.000 0.901 774 V CB 1.904 33.734 31.823 0.011 0.000 1.003 774 V HN 0.756 nan 8.190 nan 0.000 0.425 775 N N 2.163 120.882 118.700 0.031 0.000 2.492 775 N HA -0.011 4.621 4.740 -0.180 0.000 0.260 775 N C 1.550 177.076 175.510 0.027 0.000 1.215 775 N CA 0.732 53.805 53.050 0.038 0.000 0.923 775 N CB 1.676 40.191 38.487 0.048 0.000 1.092 775 N HN 0.879 nan 8.380 nan 0.000 0.448 776 S N 4.299 120.014 115.700 0.026 0.000 2.380 776 S HA -0.210 4.152 4.470 -0.180 0.000 0.229 776 S C 2.037 176.647 174.600 0.018 0.000 1.043 776 S CA 1.073 59.285 58.200 0.020 0.000 1.038 776 S CB -0.487 62.725 63.200 0.019 0.000 0.872 776 S HN 0.674 nan 8.310 nan 0.000 0.456 777 I N 2.402 122.982 120.570 0.018 0.000 2.226 777 I HA -0.172 3.889 4.170 -0.180 0.000 0.245 777 I C 2.277 178.401 176.117 0.013 0.000 1.100 777 I CA 1.710 63.018 61.300 0.013 0.000 1.374 777 I CB -0.510 37.496 38.000 0.010 0.000 1.057 777 I HN 0.292 nan 8.210 nan 0.000 0.413 778 D N 1.086 121.495 120.400 0.015 0.000 2.144 778 D HA -0.112 4.420 4.640 -0.180 0.000 0.200 778 D C 2.256 178.567 176.300 0.018 0.000 0.978 778 D CA 1.470 55.479 54.000 0.014 0.000 0.833 778 D CB -0.070 40.739 40.800 0.014 0.000 0.961 778 D HN 0.349 nan 8.370 nan 0.000 0.470 779 A N 1.480 124.312 122.820 0.019 0.000 1.877 779 A HA -0.196 4.015 4.320 -0.180 0.000 0.216 779 A C 2.152 179.748 177.584 0.021 0.000 1.186 779 A CA 1.454 53.504 52.037 0.021 0.000 0.620 779 A CB -0.448 18.563 19.000 0.019 0.000 0.822 779 A HN 0.058 nan 8.150 nan 0.000 0.443 780 E N 0.658 120.869 120.200 0.018 0.000 2.085 780 E HA -0.186 4.056 4.350 -0.180 0.000 0.194 780 E C 2.108 178.719 176.600 0.018 0.000 0.994 780 E CA 1.496 57.906 56.400 0.016 0.000 0.801 780 E CB -0.453 29.255 29.700 0.013 0.000 0.743 780 E HN 0.452 nan 8.360 nan 0.000 0.453 781 A N 0.797 123.627 122.820 0.017 0.000 2.125 781 A HA -0.124 4.088 4.320 -0.180 0.000 0.219 781 A C 1.997 179.596 177.584 0.025 0.000 1.156 781 A CA 1.293 53.341 52.037 0.018 0.000 0.671 781 A CB -0.289 18.720 19.000 0.015 0.000 0.794 781 A HN 0.196 nan 8.150 nan 0.000 0.459 782 R N -1.896 118.622 120.500 0.029 0.000 2.472 782 R HA 0.293 4.525 4.340 -0.180 0.000 0.279 782 R C 0.998 177.322 176.300 0.039 0.000 0.953 782 R CA 0.408 56.532 56.100 0.040 0.000 1.088 782 R CB 0.277 30.606 30.300 0.048 0.000 1.197 782 R HN 0.550 nan 8.270 nan 0.000 0.536 783 G N 1.925 110.744 108.800 0.030 0.000 2.198 783 G HA2 -0.283 3.569 3.960 -0.180 0.000 0.260 783 G HA3 -0.283 3.569 3.960 -0.180 0.000 0.260 783 G C 0.102 175.020 174.900 0.030 0.000 1.025 783 G CA 0.068 45.185 45.100 0.028 0.000 0.769 783 G HN 0.271 nan 8.290 nan 0.000 0.507 784 I N 0.085 120.674 120.570 0.031 0.000 2.365 784 I HA 0.374 4.436 4.170 -0.180 0.000 0.291 784 I C 0.634 176.765 176.117 0.023 0.000 1.004 784 I CA -0.277 61.042 61.300 0.031 0.000 1.311 784 I CB 1.242 39.263 38.000 0.035 0.000 1.401 784 I HN -0.014 nan 8.210 nan 0.000 0.491 785 K N 4.504 124.916 120.400 0.020 0.000 2.281 785 K HA 0.296 4.508 4.320 -0.180 0.000 0.242 785 K C -0.243 176.365 176.600 0.012 0.000 0.971 785 K CA -0.964 55.332 56.287 0.015 0.000 0.834 785 K CB 1.574 34.081 32.500 0.013 0.000 1.181 785 K HN 0.524 nan 8.250 nan 0.000 0.435 786 N N 0.636 119.341 118.700 0.009 0.000 2.359 786 N HA -0.126 4.506 4.740 -0.180 0.000 0.261 786 N C 0.602 176.116 175.510 0.007 0.000 1.267 786 N CA 1.445 54.499 53.050 0.007 0.000 0.864 786 N CB 0.232 38.722 38.487 0.005 0.000 1.063 786 N HN 0.844 nan 8.380 nan 0.000 0.474 787 G N 2.643 111.446 108.800 0.005 0.000 2.217 787 G HA2 -0.229 3.623 3.960 -0.180 0.000 0.246 787 G HA3 -0.229 3.623 3.960 -0.180 0.000 0.246 787 G C -0.103 174.794 174.900 -0.004 0.000 0.990 787 G CA -0.069 45.034 45.100 0.004 0.000 0.627 787 G HN 0.635 nan 8.290 nan 0.000 0.522 788 D N 0.531 120.932 120.400 0.002 0.000 2.400 788 D HA 0.388 4.920 4.640 -0.180 0.000 0.238 788 D C 1.093 177.386 176.300 -0.011 0.000 1.157 788 D CA 0.093 54.095 54.000 0.004 0.000 0.889 788 D CB 0.618 41.432 40.800 0.023 0.000 1.199 788 D HN 0.290 nan 8.370 nan 0.000 0.436 789 L N 2.824 124.042 121.223 -0.009 0.000 2.281 789 L HA 0.371 4.602 4.340 -0.180 0.000 0.285 789 L C 0.491 177.418 176.870 0.095 0.000 1.074 789 L CA -0.497 54.326 54.840 -0.028 0.000 0.817 789 L CB 0.249 42.303 42.059 -0.010 0.000 1.168 789 L HN 0.247 nan 8.230 nan 0.000 0.434 790 I N 0.927 121.528 120.570 0.051 0.000 2.910 790 I HA 0.623 4.685 4.170 -0.180 0.000 0.310 790 I C -0.492 175.640 176.117 0.024 0.000 1.043 790 I CA -1.041 60.311 61.300 0.086 0.000 1.053 790 I CB 2.136 40.173 38.000 0.061 0.000 1.242 790 I HN 0.582 nan 8.210 nan 0.000 0.452 791 R N 3.186 123.721 120.500 0.059 0.000 2.360 791 R HA 0.748 4.980 4.340 -0.180 0.000 0.318 791 R C -1.263 175.092 176.300 0.091 0.000 0.950 791 R CA -0.478 55.609 56.100 -0.022 0.000 0.837 791 R CB 1.577 31.850 30.300 -0.046 0.000 1.165 791 R HN 0.957 nan 8.270 nan 0.000 0.458 792 A N 4.784 127.623 122.820 0.033 0.000 2.292 792 A HA 0.560 4.772 4.320 -0.180 0.000 0.319 792 A C -1.365 176.250 177.584 0.052 0.000 1.206 792 A CA -0.539 51.510 52.037 0.020 0.000 0.835 792 A CB 0.424 19.404 19.000 -0.034 0.000 1.164 792 A HN 0.818 nan 8.150 nan 0.000 0.505 793 Y N 0.813 121.027 120.300 -0.143 0.000 2.689 793 Y HA 0.751 5.193 4.550 -0.180 0.000 0.333 793 Y C -0.639 175.050 175.900 -0.352 0.000 1.208 793 Y CA -0.977 57.005 58.100 -0.197 0.000 1.055 793 Y CB 1.113 39.495 38.460 -0.129 0.000 1.304 793 Y HN 0.811 nan 8.280 nan 0.000 0.455 794 N N -1.593 116.892 118.700 -0.357 0.000 3.575 794 N HA 0.209 4.841 4.740 -0.180 0.000 0.343 794 N C -0.695 174.662 175.510 -0.255 0.000 1.574 794 N CA -0.297 52.117 53.050 -1.059 0.000 0.832 794 N CB 0.062 37.878 38.487 -1.119 0.000 2.151 794 N HN 0.550 nan 8.380 nan 0.000 0.552 795 D N -0.537 119.781 120.400 -0.137 0.000 2.312 795 D HA 0.017 4.549 4.640 -0.180 0.000 0.211 795 D C 1.082 177.466 176.300 0.140 0.000 0.964 795 D CA 0.780 54.881 54.000 0.168 0.000 0.877 795 D CB 0.063 40.985 40.800 0.203 0.000 0.924 795 D HN 0.419 nan 8.370 nan 0.000 0.515 796 R N -0.066 120.420 120.500 -0.024 0.000 2.200 796 R HA 0.300 4.532 4.340 -0.180 0.000 0.208 796 R C 1.274 177.383 176.300 -0.318 0.000 1.033 796 R CA 0.555 56.605 56.100 -0.085 0.000 1.000 796 R CB 0.588 30.825 30.300 -0.104 0.000 0.906 796 R HN 0.078 nan 8.270 nan 0.000 0.462 797 G N -1.240 107.230 108.800 -0.550 0.000 2.323 797 G HA2 0.220 4.072 3.960 -0.180 0.000 0.291 797 G HA3 0.220 4.072 3.960 -0.180 0.000 0.291 797 G C -1.428 173.071 174.900 -0.668 0.000 1.278 797 G CA -0.749 43.591 45.100 -1.266 0.000 0.860 797 G HN -0.022 nan 8.290 nan 0.000 0.504 798 S N -1.505 113.891 115.700 -0.505 0.000 2.549 798 S HA 0.801 5.163 4.470 -0.180 0.000 0.280 798 S C -0.846 173.662 174.600 -0.153 0.000 1.109 798 S CA -0.541 57.561 58.200 -0.164 0.000 0.905 798 S CB 2.017 65.180 63.200 -0.061 0.000 1.081 798 S HN 1.123 nan 8.310 nan 0.000 0.477 799 V N 3.078 122.913 119.914 -0.133 0.000 2.686 799 V HA 0.513 4.525 4.120 -0.180 0.000 0.306 799 V C -1.188 174.809 176.094 -0.162 0.000 1.065 799 V CA -0.702 61.520 62.300 -0.130 0.000 0.894 799 V CB 1.698 33.464 31.823 -0.096 0.000 1.004 799 V HN 0.755 nan 8.190 nan 0.000 0.424 800 I N 5.703 126.141 120.570 -0.219 0.000 2.365 800 I HA 0.606 4.667 4.170 -0.180 0.000 0.291 800 I C -0.172 175.941 176.117 -0.006 0.000 1.004 800 I CA 0.307 61.431 61.300 -0.293 0.000 1.311 800 I CB 1.017 38.633 38.000 -0.640 0.000 1.401 800 I HN 0.410 nan 8.210 nan 0.000 0.491 801 L N 4.684 125.917 121.223 0.017 0.000 2.403 801 L HA 0.873 5.105 4.340 -0.180 0.000 0.253 801 L C -0.398 176.507 176.870 0.058 0.000 1.045 801 L CA -1.022 53.901 54.840 0.138 0.000 0.845 801 L CB 1.764 43.901 42.059 0.129 0.000 1.447 801 L HN 0.586 nan 8.230 nan 0.000 0.411 802 A N 0.755 123.633 122.820 0.097 0.000 2.290 802 A HA 0.832 5.044 4.320 -0.180 0.000 0.310 802 A C -0.144 177.451 177.584 0.018 0.000 1.202 802 A CA -0.313 51.739 52.037 0.025 0.000 0.837 802 A CB 0.905 19.944 19.000 0.066 0.000 1.139 802 A HN 0.730 nan 8.150 nan 0.000 0.509 803 A N 2.075 124.899 122.820 0.006 0.000 2.363 803 A HA 0.572 4.784 4.320 -0.180 0.000 0.270 803 A C 0.082 177.665 177.584 -0.001 0.000 1.121 803 A CA -0.305 51.736 52.037 0.006 0.000 0.800 803 A CB 0.345 19.353 19.000 0.013 0.000 1.052 803 A HN 0.862 nan 8.150 nan 0.000 0.493 804 Q N 2.735 122.530 119.800 -0.008 0.000 2.394 804 Q HA 0.484 4.716 4.340 -0.180 0.000 0.261 804 Q C -1.552 174.443 176.000 -0.008 0.000 1.023 804 Q CA -0.479 55.318 55.803 -0.012 0.000 0.720 804 Q CB 1.302 30.026 28.738 -0.024 0.000 1.241 804 Q HN 0.558 nan 8.270 nan 0.000 0.483 805 V N 3.446 123.360 119.914 -0.001 0.000 2.555 805 V HA 0.340 4.352 4.120 -0.180 0.000 0.286 805 V C 0.402 176.497 176.094 0.002 0.000 1.044 805 V CA 0.295 62.598 62.300 0.004 0.000 1.026 805 V CB 1.126 32.953 31.823 0.008 0.000 0.981 805 V HN 0.832 nan 8.190 nan 0.000 0.480 806 T N 2.648 117.207 114.554 0.007 0.000 2.787 806 T HA 0.404 4.646 4.350 -0.180 0.000 0.297 806 T C 0.031 174.747 174.700 0.026 0.000 1.221 806 T CA -0.497 61.606 62.100 0.006 0.000 1.006 806 T CB 2.122 70.987 68.868 -0.004 0.000 1.328 806 T HN 0.633 nan 8.240 nan 0.000 0.509 807 E N 0.452 120.667 120.200 0.024 0.000 2.526 807 E HA 0.196 4.438 4.350 -0.180 0.000 0.208 807 E C 1.067 177.735 176.600 0.114 0.000 0.997 807 E CA 0.133 56.573 56.400 0.066 0.000 0.961 807 E CB 0.009 29.741 29.700 0.054 0.000 1.030 807 E HN 0.584 nan 8.360 nan 0.000 0.483 808 C N 1.419 120.732 119.300 0.022 0.000 2.460 808 C HA 0.273 4.624 4.460 -0.180 0.000 0.322 808 C C 0.757 175.882 174.990 0.224 0.000 1.333 808 C CA 0.024 58.983 59.018 -0.100 0.000 1.631 808 C CB -1.777 25.791 27.740 -0.286 0.000 1.672 808 C HN 0.134 nan 8.230 nan 0.000 0.596 809 L N -0.037 121.398 121.223 0.352 0.000 2.472 809 L HA 0.339 4.571 4.340 -0.180 0.000 0.260 809 L C -0.285 176.721 176.870 0.227 0.000 0.963 809 L CA -0.378 54.662 54.840 0.334 0.000 0.829 809 L CB 1.488 43.656 42.059 0.182 0.000 1.348 809 L HN 0.080 nan 8.230 nan 0.000 0.408 810 Q N 3.168 123.048 119.800 0.133 0.000 2.337 810 Q HA 0.254 4.486 4.340 -0.180 0.000 0.270 810 Q C -2.302 173.715 176.000 0.029 0.000 1.002 810 Q CA -1.371 54.445 55.803 0.022 0.000 0.888 810 Q CB 1.129 29.834 28.738 -0.056 0.000 1.222 810 Q HN 0.226 nan 8.270 nan 0.000 0.400 811 P HA -0.041 nan 4.420 nan 0.000 0.264 811 P C 0.096 177.395 177.300 -0.001 0.000 1.183 811 P CA 1.514 64.620 63.100 0.010 0.000 0.763 811 P CB 0.458 32.157 31.700 -0.001 0.000 0.807 812 G N 1.403 110.205 108.800 0.004 0.000 2.213 812 G HA2 -0.171 3.681 3.960 -0.180 0.000 0.226 812 G HA3 -0.171 3.681 3.960 -0.180 0.000 0.226 812 G C 0.144 175.045 174.900 0.001 0.000 0.992 812 G CA -0.066 45.031 45.100 -0.005 0.000 0.632 812 G HN 0.604 nan 8.290 nan 0.000 0.511 813 T N 0.999 115.563 114.554 0.017 0.000 2.823 813 T HA 0.686 4.928 4.350 -0.180 0.000 0.279 813 T C 0.139 174.861 174.700 0.036 0.000 0.998 813 T CA 0.131 62.248 62.100 0.028 0.000 0.994 813 T CB 2.450 71.350 68.868 0.054 0.000 0.960 813 T HN 1.384 nan 8.240 nan 0.000 0.448 814 V N 0.354 120.283 119.914 0.024 0.000 2.960 814 V HA 0.742 4.754 4.120 -0.180 0.000 0.315 814 V C -0.968 175.144 176.094 0.030 0.000 1.087 814 V CA -0.869 61.442 62.300 0.019 0.000 0.982 814 V CB 2.177 33.996 31.823 -0.006 0.000 1.039 814 V HN 0.976 nan 8.190 nan 0.000 0.437 815 H N 1.713 120.701 119.070 -0.137 0.000 2.759 815 H HA 0.738 5.185 4.556 -0.181 0.000 0.354 815 H C -1.646 173.527 175.328 -0.258 0.000 1.074 815 H CA 0.089 55.998 56.048 -0.232 0.000 1.226 815 H CB 2.160 31.671 29.762 -0.419 0.000 1.648 815 H HN 0.995 nan 8.280 nan 0.000 0.529 816 S N 5.005 120.386 115.700 -0.532 0.000 2.603 816 S HA 0.327 4.689 4.470 -0.180 0.000 0.274 816 S C -1.360 173.107 174.600 -0.223 0.000 1.168 816 S CA -0.525 57.522 58.200 -0.255 0.000 0.963 816 S CB 0.479 63.702 63.200 0.037 0.000 1.078 816 S HN 0.525 nan 8.310 nan 0.000 0.477 817 Y N 2.741 123.076 120.300 0.059 0.000 2.550 817 Y HA 0.179 4.620 4.550 -0.181 0.000 0.343 817 Y C 1.347 177.467 175.900 0.367 0.000 1.245 817 Y CA 0.000 58.215 58.100 0.191 0.000 1.462 817 Y CB 0.588 39.209 38.460 0.267 0.000 1.340 817 Y HN 0.784 nan 8.280 nan 0.000 0.604 818 E N -0.883 119.542 120.200 0.374 0.000 3.188 818 E HA 0.407 4.649 4.350 -0.180 0.000 0.262 818 E C -0.100 176.572 176.600 0.119 0.000 1.341 818 E CA -0.224 56.264 56.400 0.147 0.000 1.140 818 E CB 0.548 30.285 29.700 0.061 0.000 1.306 818 E HN 0.523 nan 8.360 nan 0.000 0.694 819 S N -2.321 113.355 115.700 -0.039 0.000 3.482 819 S HA -0.239 4.123 4.470 -0.180 0.000 0.294 819 S C 0.217 174.712 174.600 -0.175 0.000 1.244 819 S CA 0.507 58.675 58.200 -0.053 0.000 0.911 819 S CB -2.705 60.556 63.200 0.102 0.000 1.070 819 S HN 0.776 nan 8.310 nan 0.000 0.614 820 C N 1.897 120.908 119.300 -0.482 0.000 2.596 820 C HA 0.504 4.856 4.460 -0.180 0.000 0.414 820 C C 1.832 176.613 174.990 -0.349 0.000 1.396 820 C CA 0.381 58.943 59.018 -0.760 0.000 1.698 820 C CB -0.239 26.831 27.740 -1.118 0.000 2.572 820 C HN 0.811 nan 8.230 nan 0.000 0.604 821 A N 4.739 127.423 122.820 -0.227 0.000 2.238 821 A HA 0.326 4.537 4.320 -0.180 0.000 0.210 821 A C 0.573 178.078 177.584 -0.131 0.000 1.179 821 A CA 0.383 52.327 52.037 -0.155 0.000 0.827 821 A CB -0.047 18.870 19.000 -0.137 0.000 0.856 821 A HN 0.816 nan 8.150 nan 0.000 0.488 822 V N 0.402 120.234 119.914 -0.137 0.000 2.370 822 V HA 0.277 4.289 4.120 -0.180 0.000 0.279 822 V C -0.821 175.263 176.094 -0.016 0.000 1.029 822 V CA -0.552 61.701 62.300 -0.078 0.000 0.870 822 V CB 0.802 32.581 31.823 -0.075 0.000 0.984 822 V HN 0.373 nan 8.190 nan 0.000 0.451 823 Y N 4.178 124.406 120.300 -0.120 0.000 2.402 823 Y HA 0.599 5.040 4.550 -0.180 0.000 0.332 823 Y C -0.388 175.474 175.900 -0.062 0.000 0.960 823 Y CA -1.419 56.628 58.100 -0.089 0.000 1.228 823 Y CB 1.299 39.727 38.460 -0.052 0.000 1.120 823 Y HN 0.693 nan 8.280 nan 0.000 0.491 824 D N 8.957 129.093 120.400 -0.440 0.000 2.443 824 D HA 0.344 4.876 4.640 -0.180 0.000 0.281 824 D C -3.057 172.976 176.300 -0.445 0.000 1.210 824 D CA -2.308 51.465 54.000 -0.378 0.000 0.875 824 D CB 1.218 41.941 40.800 -0.128 0.000 1.125 824 D HN 0.233 nan 8.370 nan 0.000 0.503 825 P HA 0.103 nan 4.420 nan 0.000 0.268 825 P C 0.993 178.190 177.300 -0.172 0.000 1.205 825 P CA -0.168 62.708 63.100 -0.372 0.000 0.771 825 P CB 1.029 32.532 31.700 -0.327 0.000 0.858 826 L N 0.942 122.123 121.223 -0.070 0.000 2.446 826 L HA 0.185 4.416 4.340 -0.180 0.000 0.219 826 L C 1.479 178.367 176.870 0.030 0.000 1.116 826 L CA 0.866 55.706 54.840 0.000 0.000 0.844 826 L CB -0.361 41.749 42.059 0.084 0.000 0.970 826 L HN 0.550 nan 8.230 nan 0.000 0.457 827 G N -1.256 107.565 108.800 0.036 0.000 3.259 827 G HA2 0.241 4.093 3.960 -0.180 0.000 0.178 827 G HA3 0.241 4.093 3.960 -0.180 0.000 0.178 827 G C -0.715 174.215 174.900 0.050 0.000 1.129 827 G CA -0.209 44.921 45.100 0.050 0.000 0.816 827 G HN -0.143 nan 8.290 nan 0.000 0.634 828 T N 1.697 116.298 114.554 0.078 0.000 2.928 828 T HA 0.456 4.698 4.350 -0.180 0.000 0.305 828 T C 0.779 175.570 174.700 0.151 0.000 1.035 828 T CA 0.452 62.612 62.100 0.099 0.000 1.145 828 T CB 0.858 69.788 68.868 0.104 0.000 0.963 828 T HN 0.877 nan 8.240 nan 0.000 0.545 829 A N 2.622 125.555 122.820 0.187 0.000 2.540 829 A HA 0.470 4.682 4.320 -0.180 0.000 0.239 829 A C 1.704 179.505 177.584 0.361 0.000 1.061 829 A CA 0.184 52.431 52.037 0.351 0.000 0.758 829 A CB -0.864 18.422 19.000 0.477 0.000 0.991 829 A HN 1.683 nan 8.150 nan 0.000 0.502 830 G N 1.700 110.751 108.800 0.419 0.000 2.196 830 G HA2 -0.302 3.550 3.960 -0.180 0.000 0.268 830 G HA3 -0.302 3.550 3.960 -0.180 0.000 0.268 830 G C 0.653 175.689 174.900 0.227 0.000 0.975 830 G CA 1.108 46.362 45.100 0.257 0.000 0.648 830 G HN 0.858 nan 8.290 nan 0.000 0.538 831 K N -0.432 120.121 120.400 0.254 0.000 2.477 831 K HA 0.303 4.515 4.320 -0.180 0.000 0.208 831 K C 0.689 177.498 176.600 0.348 0.000 1.117 831 K CA 0.675 57.126 56.287 0.273 0.000 1.039 831 K CB 1.009 33.619 32.500 0.182 0.000 0.937 831 K HN 0.545 nan 8.250 nan 0.000 0.570 832 S N -0.395 115.499 115.700 0.323 0.000 2.697 832 S HA 0.717 5.079 4.470 -0.180 0.000 0.289 832 S C -0.393 174.368 174.600 0.268 0.000 1.149 832 S CA -1.075 57.320 58.200 0.325 0.000 0.850 832 S CB 1.666 64.981 63.200 0.190 0.000 1.151 832 S HN 0.085 nan 8.310 nan 0.000 0.491 833 A N 0.510 123.490 122.820 0.265 0.000 2.498 833 A HA 0.455 4.666 4.320 -0.180 0.000 0.239 833 A C -0.096 177.488 177.584 0.000 0.000 1.068 833 A CA 0.106 52.213 52.037 0.116 0.000 0.766 833 A CB -0.586 18.492 19.000 0.130 0.000 1.003 833 A HN 0.862 nan 8.150 nan 0.000 0.497 834 D N -0.094 120.271 120.400 -0.059 0.000 2.192 834 D HA 0.447 4.979 4.640 -0.180 0.000 0.246 834 D C 0.901 177.114 176.300 -0.145 0.000 1.042 834 D CA -0.607 53.331 54.000 -0.103 0.000 0.847 834 D CB 0.923 41.720 40.800 -0.005 0.000 1.186 834 D HN 0.515 nan 8.370 nan 0.000 0.461 835 R N 2.089 122.485 120.500 -0.173 0.000 2.437 835 R HA 0.313 4.545 4.340 -0.180 0.000 0.257 835 R C 1.350 177.628 176.300 -0.036 0.000 0.927 835 R CA -0.181 55.828 56.100 -0.151 0.000 1.078 835 R CB 0.312 30.442 30.300 -0.283 0.000 1.161 835 R HN 0.395 nan 8.270 nan 0.000 0.529 836 G N 0.978 109.748 108.800 -0.050 0.000 2.408 836 G HA2 0.108 3.959 3.960 -0.180 0.000 0.217 836 G HA3 0.108 3.959 3.960 -0.180 0.000 0.217 836 G C 1.055 175.912 174.900 -0.072 0.000 1.150 836 G CA 0.741 45.834 45.100 -0.012 0.000 0.776 836 G HN 0.601 nan 8.290 nan 0.000 0.542 837 G N -2.176 106.543 108.800 -0.135 0.000 2.147 837 G HA2 -0.178 3.673 3.960 -0.180 0.000 0.128 837 G HA3 -0.178 3.673 3.960 -0.180 0.000 0.128 837 G C 0.130 174.693 174.900 -0.563 0.000 1.026 837 G CA -0.171 44.749 45.100 -0.300 0.000 0.693 837 G HN 0.507 nan 8.290 nan 0.000 0.499 838 C N 2.445 121.559 119.300 -0.309 0.000 2.645 838 C HA 0.269 4.621 4.460 -0.180 0.000 0.451 838 C C 2.269 177.129 174.990 -0.217 0.000 1.018 838 C CA -0.550 58.301 59.018 -0.277 0.000 1.180 838 C CB -1.793 25.872 27.740 -0.125 0.000 1.563 838 C HN 0.472 nan 8.230 nan 0.000 0.551 839 I N 2.464 122.888 120.570 -0.244 0.000 2.423 839 I HA -0.140 3.921 4.170 -0.180 0.000 0.254 839 I C 2.071 178.113 176.117 -0.125 0.000 1.151 839 I CA 1.426 62.644 61.300 -0.137 0.000 1.421 839 I CB -0.647 37.314 38.000 -0.066 0.000 1.079 839 I HN 0.606 nan 8.210 nan 0.000 0.431 840 N N 0.860 119.475 118.700 -0.142 0.000 2.609 840 N HA -0.042 4.589 4.740 -0.180 0.000 0.190 840 N C 1.744 177.181 175.510 -0.122 0.000 1.157 840 N CA 0.470 53.445 53.050 -0.125 0.000 0.918 840 N CB -0.043 38.357 38.487 -0.144 0.000 0.978 840 N HN 0.428 nan 8.380 nan 0.000 0.448 841 I N -0.007 120.485 120.570 -0.131 0.000 2.546 841 I HA -0.154 3.908 4.170 -0.180 0.000 0.255 841 I C 1.435 177.468 176.117 -0.141 0.000 1.163 841 I CA 0.765 61.986 61.300 -0.132 0.000 1.457 841 I CB 0.178 38.096 38.000 -0.136 0.000 1.092 841 I HN 0.081 nan 8.210 nan 0.000 0.434 842 L N -0.228 120.914 121.223 -0.135 0.000 2.554 842 L HA 0.075 4.307 4.340 -0.180 0.000 0.225 842 L C 1.119 177.928 176.870 -0.101 0.000 1.104 842 L CA -0.062 54.694 54.840 -0.139 0.000 0.866 842 L CB -0.530 41.439 42.059 -0.150 0.000 1.047 842 L HN 0.240 nan 8.230 nan 0.000 0.468 843 T N -1.290 113.219 114.554 -0.075 0.000 2.913 843 T HA 0.262 4.504 4.350 -0.180 0.000 0.297 843 T C -2.427 172.272 174.700 -0.002 0.000 1.029 843 T CA -1.770 60.307 62.100 -0.038 0.000 1.104 843 T CB 0.813 69.660 68.868 -0.036 0.000 0.964 843 T HN -0.119 nan 8.240 nan 0.000 0.532 844 P HA 0.186 nan 4.420 nan 0.000 0.271 844 P C -0.141 177.223 177.300 0.108 0.000 1.216 844 P CA -0.211 62.969 63.100 0.134 0.000 0.771 844 P CB 0.736 32.644 31.700 0.346 0.000 0.864 845 D N 2.063 122.478 120.400 0.025 0.000 2.339 845 D HA -0.014 4.518 4.640 -0.180 0.000 0.217 845 D C 0.805 177.037 176.300 -0.113 0.000 1.050 845 D CA 0.034 54.004 54.000 -0.051 0.000 0.856 845 D CB -0.250 40.479 40.800 -0.118 0.000 0.922 845 D HN 0.318 nan 8.370 nan 0.000 0.518 846 R N 0.492 120.948 120.500 -0.072 0.000 2.537 846 R HA 0.058 4.289 4.340 -0.180 0.000 0.280 846 R C -0.424 175.882 176.300 0.009 0.000 1.058 846 R CA -0.361 55.605 56.100 -0.223 0.000 1.057 846 R CB 0.206 30.140 30.300 -0.610 0.000 0.973 846 R HN 0.038 nan 8.270 nan 0.000 0.438 847 Y N 3.614 123.872 120.300 -0.070 0.000 2.550 847 Y HA -0.103 4.339 4.550 -0.180 0.000 0.343 847 Y C 1.981 177.953 175.900 0.120 0.000 1.245 847 Y CA -0.595 57.500 58.100 -0.008 0.000 1.462 847 Y CB 0.611 39.021 38.460 -0.084 0.000 1.340 847 Y HN 0.582 nan 8.280 nan 0.000 0.604 848 I N 0.793 121.559 120.570 0.327 0.000 2.185 848 I HA -0.303 3.759 4.170 -0.180 0.000 0.246 848 I C 1.044 177.387 176.117 0.378 0.000 1.088 848 I CA 1.730 63.253 61.300 0.371 0.000 1.347 848 I CB -0.393 37.694 38.000 0.146 0.000 1.041 848 I HN 0.562 nan 8.210 nan 0.000 0.415 849 S N -1.418 114.372 115.700 0.150 0.000 2.705 849 S HA 0.281 4.643 4.470 -0.180 0.000 0.280 849 S C 0.471 175.069 174.600 -0.003 0.000 1.174 849 S CA -0.865 57.407 58.200 0.121 0.000 0.823 849 S CB 1.998 65.316 63.200 0.197 0.000 1.162 849 S HN 0.062 nan 8.310 nan 0.000 0.487 850 K N -0.569 119.799 120.400 -0.053 0.000 2.063 850 K HA -0.081 4.131 4.320 -0.180 0.000 0.208 850 K C 0.808 177.161 176.600 -0.412 0.000 1.048 850 K CA 1.881 58.003 56.287 -0.274 0.000 0.928 850 K CB -0.340 31.901 32.500 -0.432 0.000 0.713 850 K HN 0.707 nan 8.250 nan 0.000 0.442 851 Y N -1.048 119.325 120.300 0.121 0.000 2.442 851 Y HA 0.363 4.804 4.550 -0.181 0.000 0.250 851 Y C 0.328 176.165 175.900 -0.106 0.000 1.113 851 Y CA -0.243 57.928 58.100 0.119 0.000 1.273 851 Y CB 0.659 39.343 38.460 0.372 0.000 1.138 851 Y HN -0.028 nan 8.280 nan 0.000 0.522 852 A N -0.005 122.744 122.820 -0.117 0.000 2.666 852 A HA 0.299 4.511 4.320 -0.180 0.000 0.312 852 A C -0.053 176.810 177.584 -1.202 0.000 1.471 852 A CA -0.366 51.334 52.037 -0.562 0.000 1.134 852 A CB -1.136 17.772 19.000 -0.152 0.000 1.129 852 A HN 0.479 nan 8.150 nan 0.000 0.539 853 C N 3.161 121.320 119.300 -1.903 0.000 3.305 853 C HA 0.462 4.814 4.460 -0.180 0.000 0.566 853 C C 1.440 175.694 174.990 -1.227 0.000 1.178 853 C CA -0.132 57.722 59.018 -1.940 0.000 1.317 853 C CB -1.936 25.005 27.740 -1.330 0.000 1.634 853 C HN 0.867 nan 8.230 nan 0.000 0.643 854 G N 0.824 109.108 108.800 -0.859 0.000 2.644 854 G HA2 0.688 4.540 3.960 -0.180 0.000 0.307 854 G HA3 0.688 4.540 3.960 -0.180 0.000 0.307 854 G C -0.429 174.557 174.900 0.143 0.000 1.250 854 G CA -0.816 44.229 45.100 -0.090 0.000 0.996 854 G HN 0.514 nan 8.290 nan 0.000 0.489 855 M N 0.129 119.847 119.600 0.196 0.000 2.235 855 M HA 0.663 5.035 4.480 -0.180 0.000 0.351 855 M C 0.125 176.514 176.300 0.149 0.000 1.178 855 M CA -0.505 54.899 55.300 0.173 0.000 1.143 855 M CB 1.881 34.549 32.600 0.113 0.000 1.530 855 M HN 0.435 nan 8.290 nan 0.000 0.461 856 A N 2.911 125.821 122.820 0.151 0.000 2.793 856 A HA 0.287 4.499 4.320 -0.180 0.000 0.301 856 A C 0.450 178.039 177.584 0.009 0.000 1.172 856 A CA -0.667 51.413 52.037 0.072 0.000 0.973 856 A CB -0.733 18.312 19.000 0.075 0.000 1.164 856 A HN 1.011 nan 8.150 nan 0.000 0.542 857 N N 1.463 120.182 118.700 0.031 0.000 2.060 857 N HA -0.188 4.443 4.740 -0.180 0.000 0.195 857 N C 1.011 176.510 175.510 -0.017 0.000 1.028 857 N CA 1.715 54.769 53.050 0.006 0.000 0.861 857 N CB -0.257 38.235 38.487 0.009 0.000 1.029 857 N HN 0.466 nan 8.380 nan 0.000 0.428 858 N N 0.079 118.773 118.700 -0.009 0.000 2.626 858 N HA -0.044 4.587 4.740 -0.180 0.000 0.193 858 N C -0.365 175.123 175.510 -0.037 0.000 1.213 858 N CA 0.682 53.725 53.050 -0.012 0.000 0.914 858 N CB -0.287 38.207 38.487 0.011 0.000 0.994 858 N HN 0.414 nan 8.380 nan 0.000 0.447 859 T N -1.920 112.585 114.554 -0.081 0.000 2.934 859 T HA 0.758 5.000 4.350 -0.180 0.000 0.328 859 T C -0.566 174.067 174.700 -0.112 0.000 1.068 859 T CA -0.942 61.082 62.100 -0.127 0.000 1.018 859 T CB 1.693 70.424 68.868 -0.228 0.000 1.009 859 T HN 0.076 nan 8.240 nan 0.000 0.471 860 A N 4.117 126.894 122.820 -0.072 0.000 2.427 860 A HA 0.756 4.968 4.320 -0.180 0.000 0.298 860 A C -0.780 176.778 177.584 -0.043 0.000 1.036 860 A CA -0.933 51.074 52.037 -0.049 0.000 0.701 860 A CB 1.286 20.251 19.000 -0.057 0.000 1.250 860 A HN 0.873 nan 8.150 nan 0.000 0.412 861 L N 2.828 124.041 121.223 -0.016 0.000 2.289 861 L HA 0.727 4.959 4.340 -0.180 0.000 0.285 861 L C 0.097 176.927 176.870 -0.066 0.000 1.049 861 L CA -0.672 54.174 54.840 0.010 0.000 0.804 861 L CB 1.444 43.566 42.059 0.104 0.000 1.195 861 L HN 0.742 nan 8.230 nan 0.000 0.428 862 V N 0.056 119.928 119.914 -0.070 0.000 3.202 862 V HA 0.776 4.788 4.120 -0.180 0.000 0.306 862 V C -1.375 174.642 176.094 -0.128 0.000 1.283 862 V CA -0.709 61.462 62.300 -0.215 0.000 1.065 862 V CB 2.281 33.972 31.823 -0.219 0.000 1.079 862 V HN 0.709 nan 8.190 nan 0.000 0.448 863 E N 0.673 120.677 120.200 -0.327 0.000 2.317 863 E HA 0.791 5.033 4.350 -0.180 0.000 0.270 863 E C -1.058 175.354 176.600 -0.313 0.000 0.885 863 E CA -0.487 55.739 56.400 -0.290 0.000 0.760 863 E CB 1.906 31.392 29.700 -0.356 0.000 1.227 863 E HN 1.127 nan 8.360 nan 0.000 0.434 864 I N -0.418 120.110 120.570 -0.071 0.000 2.934 864 I HA 0.824 4.886 4.170 -0.180 0.000 0.306 864 I C -1.013 175.186 176.117 0.137 0.000 1.110 864 I CA -0.903 60.426 61.300 0.048 0.000 1.019 864 I CB 2.286 40.301 38.000 0.025 0.000 1.227 864 I HN 0.664 nan 8.210 nan 0.000 0.434 865 E N 2.142 122.447 120.200 0.174 0.000 2.416 865 E HA 0.398 4.639 4.350 -0.180 0.000 0.280 865 E C -1.751 174.943 176.600 0.156 0.000 1.055 865 E CA -1.252 55.248 56.400 0.166 0.000 0.825 865 E CB 1.464 31.292 29.700 0.213 0.000 1.312 865 E HN 0.548 nan 8.360 nan 0.000 0.452 866 K N 0.793 121.275 120.400 0.136 0.000 2.436 866 K HA 0.030 4.241 4.320 -0.180 0.000 0.275 866 K C -0.707 176.031 176.600 0.231 0.000 0.999 866 K CA -0.212 56.163 56.287 0.147 0.000 0.980 866 K CB 0.456 33.015 32.500 0.099 0.000 0.919 866 K HN 0.458 nan 8.250 nan 0.000 0.484 867 W N 4.853 126.172 121.300 0.031 0.000 2.304 867 W HA 0.019 4.572 4.660 -0.180 0.000 0.313 867 W C 0.427 176.986 176.519 0.066 0.000 1.323 867 W CA -0.750 56.629 57.345 0.056 0.000 1.223 867 W CB 0.346 29.829 29.460 0.039 0.000 1.237 867 W HN 0.673 nan 8.180 nan 0.000 0.535 868 D N 2.688 123.080 120.400 -0.014 0.000 2.340 868 D HA 0.115 4.647 4.640 -0.180 0.000 0.220 868 D C 1.630 177.584 176.300 -0.577 0.000 1.039 868 D CA 0.639 54.517 54.000 -0.204 0.000 0.866 868 D CB -0.190 40.596 40.800 -0.023 0.000 0.913 868 D HN 0.733 nan 8.370 nan 0.000 0.523 869 G N 0.025 107.944 108.800 -1.468 0.000 2.194 869 G HA2 -0.264 3.588 3.960 -0.180 0.000 0.236 869 G HA3 -0.264 3.588 3.960 -0.180 0.000 0.236 869 G C -0.084 174.497 174.900 -0.532 0.000 0.987 869 G CA 0.119 44.258 45.100 -1.601 0.000 0.635 869 G HN 0.552 nan 8.290 nan 0.000 0.520 870 D N 0.760 121.091 120.400 -0.115 0.000 2.357 870 D HA 0.256 4.788 4.640 -0.180 0.000 0.242 870 D C 1.683 178.174 176.300 0.319 0.000 1.153 870 D CA 0.482 54.454 54.000 -0.046 0.000 0.918 870 D CB 0.530 41.029 40.800 -0.502 0.000 1.181 870 D HN 0.454 nan 8.370 nan 0.000 0.435 871 K N 1.351 121.827 120.400 0.126 0.000 2.393 871 K HA -0.056 4.156 4.320 -0.180 0.000 0.193 871 K C 0.033 176.803 176.600 0.285 0.000 1.026 871 K CA -0.142 56.293 56.287 0.246 0.000 1.064 871 K CB -0.145 32.435 32.500 0.134 0.000 0.833 871 K HN 0.448 nan 8.250 nan 0.000 0.521 872 Y N 2.042 122.424 120.300 0.137 0.000 2.980 872 Y HA -0.231 4.211 4.550 -0.180 0.000 0.199 872 Y C -0.361 175.577 175.900 0.063 0.000 1.319 872 Y CA 0.668 58.820 58.100 0.087 0.000 0.877 872 Y CB -1.917 36.636 38.460 0.156 0.000 1.259 872 Y HN 0.420 nan 8.280 nan 0.000 0.437 873 E N 2.429 122.671 120.200 0.069 0.000 1.892 873 E HA 0.331 4.573 4.350 -0.180 0.000 0.271 873 E C 0.846 177.411 176.600 -0.059 0.000 1.146 873 E CA 0.091 56.526 56.400 0.058 0.000 1.096 873 E CB -0.272 29.456 29.700 0.045 0.000 1.155 873 E HN 0.637 nan 8.360 nan 0.000 0.458 874 I N -0.460 119.962 120.570 -0.246 0.000 4.219 874 I HA 0.275 4.336 4.170 -0.180 0.000 0.329 874 I C -0.831 174.955 176.117 -0.552 0.000 1.427 874 I CA -0.691 60.370 61.300 -0.398 0.000 1.151 874 I CB 0.067 37.799 38.000 -0.446 0.000 1.369 874 I HN 0.091 nan 8.210 nan 0.000 0.521 875 Y N 0.000 120.349 120.300 0.082 0.000 2.660 875 Y HA 0.000 4.442 4.550 -0.180 0.000 0.201 875 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 875 Y CB 0.000 38.503 38.460 0.071 0.000 1.050 875 Y HN 0.000 nan 8.280 nan 0.000 0.758